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 3hxb_1_A DATA FIRST_RESID 14 DATA SEQUENCE AEAKRLEREQ KLKLYQSATQ AVFQKRQAGE LDESVLELTS QILGANPDFA DATA SEQUENCE TLWNCRREVL QHLETEKSPE ESAALVKAEL GFLESCLRVN PKSYGTWHHR DATA SEQUENCE CWLLSRLPEP NWARELELCA RFLEADERNF HCWDYRRFVA AQAAVAPAEE DATA SEQUENCE LAFTDSLITR NFSNYSSWHY RSCLLPQLHP QPXXXXXXXL PENVLLKELE DATA SEQUENCE LVQNAFFTDP NDQSAWFYHR WLLGAGXXRC ELSVEKSTVL QSELESCKEL DATA SEQUENCE QELEPENKWC LLTIILLMRA LDPLLYEKET LQYFSTLKAV DPMRAAYLDD DATA SEQUENCE LRSKFLLENS VLKMEYA 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 14 A HA 0.000 nan 4.320 nan 0.000 0.244 14 A C 0.000 177.584 177.584 -0.000 0.000 1.274 14 A CA 0.000 52.037 52.037 0.000 0.000 0.836 14 A CB 0.000 19.000 19.000 0.001 0.000 0.831 15 E N 0.211 120.410 120.200 -0.001 0.000 2.106 15 E HA 0.203 4.373 4.350 -0.299 0.000 0.192 15 E C 2.159 178.758 176.600 -0.002 0.000 0.984 15 E CA 2.196 58.595 56.400 -0.001 0.000 0.806 15 E CB -0.929 28.770 29.700 -0.001 0.000 0.750 15 E HN 1.543 nan 8.360 nan 0.000 0.458 16 A N 0.854 123.673 122.820 -0.002 0.000 1.930 16 A HA 0.105 4.245 4.320 -0.299 0.000 0.217 16 A C 2.680 180.262 177.584 -0.002 0.000 1.175 16 A CA 2.997 55.032 52.037 -0.002 0.000 0.627 16 A CB -0.720 18.278 19.000 -0.002 0.000 0.815 16 A HN 0.677 nan 8.150 nan 0.000 0.443 17 K N -0.742 119.657 120.400 -0.002 0.000 2.057 17 K HA -0.073 4.068 4.320 -0.299 0.000 0.206 17 K C 2.480 179.079 176.600 -0.002 0.000 1.050 17 K CA 2.316 58.602 56.287 -0.002 0.000 0.935 17 K CB -1.506 30.994 32.500 -0.001 0.000 0.715 17 K HN 0.725 nan 8.250 nan 0.000 0.439 18 R N 0.122 120.621 120.500 -0.002 0.000 2.082 18 R HA 0.128 4.288 4.340 -0.299 0.000 0.234 18 R C 3.034 179.332 176.300 -0.003 0.000 1.136 18 R CA 2.706 58.805 56.100 -0.002 0.000 0.935 18 R CB -1.958 28.341 30.300 -0.002 0.000 0.842 18 R HN 0.999 nan 8.270 nan 0.000 0.430 19 L N 0.024 121.245 121.223 -0.003 0.000 2.131 19 L HA 0.129 4.289 4.340 -0.299 0.000 0.210 19 L C 2.795 179.663 176.870 -0.004 0.000 1.092 19 L CA 3.148 57.986 54.840 -0.004 0.000 0.759 19 L CB -1.994 40.063 42.059 -0.003 0.000 0.903 19 L HN 0.802 nan 8.230 nan 0.000 0.435 20 E N 0.074 120.272 120.200 -0.004 0.000 2.046 20 E HA -0.126 4.045 4.350 -0.299 0.000 0.190 20 E C 2.547 179.144 176.600 -0.005 0.000 0.982 20 E CA 2.470 58.867 56.400 -0.005 0.000 0.800 20 E CB -0.992 28.705 29.700 -0.005 0.000 0.756 20 E HN 0.876 nan 8.360 nan 0.000 0.449 21 R N 0.198 120.695 120.500 -0.004 0.000 2.115 21 R HA 0.079 4.239 4.340 -0.299 0.000 0.230 21 R C 2.541 178.838 176.300 -0.005 0.000 1.111 21 R CA 2.326 58.424 56.100 -0.005 0.000 0.976 21 R CB -1.655 28.642 30.300 -0.004 0.000 0.870 21 R HN 0.772 nan 8.270 nan 0.000 0.445 22 E N 0.319 120.516 120.200 -0.005 0.000 2.153 22 E HA -0.217 3.953 4.350 -0.299 0.000 0.194 22 E C 2.029 178.625 176.600 -0.006 0.000 0.988 22 E CA 1.521 57.917 56.400 -0.005 0.000 0.811 22 E CB -0.354 29.343 29.700 -0.005 0.000 0.746 22 E HN 0.708 nan 8.360 nan 0.000 0.466 23 Q N -0.577 119.219 119.800 -0.007 0.000 2.212 23 Q HA 0.098 4.259 4.340 -0.299 0.000 0.199 23 Q C 2.170 178.164 176.000 -0.010 0.000 0.950 23 Q CA 0.934 56.732 55.803 -0.008 0.000 0.863 23 Q CB 0.377 29.110 28.738 -0.009 0.000 0.944 23 Q HN 0.355 nan 8.270 nan 0.000 0.465 24 K N 0.008 120.402 120.400 -0.009 0.000 2.148 24 K HA -0.080 4.061 4.320 -0.299 0.000 0.204 24 K C 1.749 178.344 176.600 -0.010 0.000 1.050 24 K CA 0.438 56.719 56.287 -0.010 0.000 0.942 24 K CB -0.191 32.304 32.500 -0.008 0.000 0.724 24 K HN 0.248 nan 8.250 nan 0.000 0.446 25 L N 1.647 122.865 121.223 -0.008 0.000 1.934 25 L HA -0.327 3.833 4.340 -0.299 0.000 0.227 25 L C 2.872 179.737 176.870 -0.009 0.000 1.084 25 L CA 2.839 57.674 54.840 -0.008 0.000 0.790 25 L CB -1.486 40.569 42.059 -0.007 0.000 0.896 25 L HN 0.227 nan 8.230 nan 0.000 0.437 26 K N -0.137 120.257 120.400 -0.009 0.000 2.163 26 K HA -0.230 3.910 4.320 -0.299 0.000 0.210 26 K C 2.011 178.602 176.600 -0.016 0.000 1.048 26 K CA 2.298 58.578 56.287 -0.011 0.000 0.928 26 K CB -1.215 31.279 32.500 -0.011 0.000 0.716 26 K HN 0.468 nan 8.250 nan 0.000 0.459 27 L N -1.419 119.794 121.223 -0.018 0.000 2.131 27 L HA -0.013 4.147 4.340 -0.299 0.000 0.206 27 L C 3.188 180.041 176.870 -0.029 0.000 1.087 27 L CA 1.607 56.432 54.840 -0.025 0.000 0.767 27 L CB -0.775 41.269 42.059 -0.024 0.000 0.917 27 L HN 0.582 nan 8.230 nan 0.000 0.441 28 Y N -0.025 120.263 120.300 -0.020 0.000 2.200 28 Y HA -0.208 4.162 4.550 -0.299 0.000 0.290 28 Y C 2.709 178.601 175.900 -0.013 0.000 1.137 28 Y CA 2.173 60.264 58.100 -0.015 0.000 1.163 28 Y CB -1.240 37.220 38.460 -0.001 0.000 0.988 28 Y HN 0.353 nan 8.280 nan 0.000 0.518 29 Q N 0.646 120.441 119.800 -0.009 0.000 2.046 29 Q HA -0.191 3.970 4.340 -0.299 0.000 0.200 29 Q C 2.593 178.584 176.000 -0.015 0.000 0.975 29 Q CA 2.979 58.781 55.803 -0.002 0.000 0.836 29 Q CB -1.531 27.207 28.738 0.002 0.000 0.896 29 Q HN 1.194 nan 8.270 nan 0.000 0.428 30 S N 0.025 115.710 115.700 -0.024 0.000 2.368 30 S HA 0.108 4.399 4.470 -0.299 0.000 0.225 30 S C 2.391 176.956 174.600 -0.059 0.000 1.030 30 S CA 1.569 59.750 58.200 -0.033 0.000 0.999 30 S CB -0.549 62.633 63.200 -0.030 0.000 0.844 30 S HN 1.052 nan 8.310 nan 0.000 0.459 31 A N 1.661 124.437 122.820 -0.074 0.000 1.898 31 A HA -0.004 4.136 4.320 -0.299 0.000 0.216 31 A C 2.444 179.920 177.584 -0.180 0.000 1.181 31 A CA 2.052 54.020 52.037 -0.115 0.000 0.620 31 A CB -1.700 17.233 19.000 -0.111 0.000 0.819 31 A HN 0.556 nan 8.150 nan 0.000 0.442 32 T N -0.461 113.991 114.554 -0.171 0.000 2.652 32 T HA -0.132 4.039 4.350 -0.299 0.000 0.267 32 T C 2.603 177.086 174.700 -0.362 0.000 1.039 32 T CA 2.743 64.663 62.100 -0.300 0.000 1.153 32 T CB -0.723 68.103 68.868 -0.070 0.000 0.863 32 T HN 0.762 nan 8.240 nan 0.000 0.428 33 Q N 0.880 120.611 119.800 -0.114 0.000 2.062 33 Q HA -0.110 4.050 4.340 -0.299 0.000 0.209 33 Q C 2.543 178.516 176.000 -0.046 0.000 0.996 33 Q CA 2.462 58.257 55.803 -0.013 0.000 0.859 33 Q CB -1.441 27.304 28.738 0.012 0.000 0.920 33 Q HN 0.709 nan 8.270 nan 0.000 0.415 34 A N -0.324 122.441 122.820 -0.092 0.000 1.930 34 A HA 0.063 4.203 4.320 -0.299 0.000 0.217 34 A C 2.599 180.116 177.584 -0.113 0.000 1.175 34 A CA 1.626 53.614 52.037 -0.082 0.000 0.627 34 A CB -0.467 18.483 19.000 -0.084 0.000 0.815 34 A HN 0.584 nan 8.150 nan 0.000 0.443 35 V N -0.830 118.949 119.914 -0.225 0.000 2.287 35 V HA -0.249 3.691 4.120 -0.299 0.000 0.248 35 V C 2.350 178.366 176.094 -0.130 0.000 1.053 35 V CA 2.132 64.271 62.300 -0.268 0.000 1.027 35 V CB -0.946 30.585 31.823 -0.486 0.000 0.646 35 V HN 0.561 nan 8.190 nan 0.000 0.447 36 F N 0.851 120.778 119.950 -0.038 0.000 2.163 36 F HA -0.098 4.249 4.527 -0.300 0.000 0.297 36 F C 2.867 178.656 175.800 -0.018 0.000 1.094 36 F CA 1.097 59.084 58.000 -0.021 0.000 1.290 36 F CB -1.605 37.397 39.000 0.004 0.000 1.017 36 F HN 0.248 nan 8.300 nan 0.000 0.483 37 Q N 0.973 120.864 119.800 0.152 0.000 2.029 37 Q HA -0.298 3.862 4.340 -0.299 0.000 0.209 37 Q C 2.182 178.210 176.000 0.047 0.000 0.999 37 Q CA 2.483 58.331 55.803 0.075 0.000 0.857 37 Q CB -1.414 27.345 28.738 0.036 0.000 0.926 37 Q HN 0.470 nan 8.270 nan 0.000 0.415 38 K N -0.623 119.789 120.400 0.020 0.000 2.281 38 K HA -0.115 4.025 4.320 -0.299 0.000 0.203 38 K C 2.380 178.990 176.600 0.018 0.000 1.046 38 K CA 1.242 57.529 56.287 -0.000 0.000 0.938 38 K CB -0.066 32.413 32.500 -0.036 0.000 0.737 38 K HN 0.432 nan 8.250 nan 0.000 0.458 39 R N 0.160 120.693 120.500 0.055 0.000 2.066 39 R HA -0.054 4.106 4.340 -0.299 0.000 0.224 39 R C 2.057 178.388 176.300 0.052 0.000 1.122 39 R CA 0.845 56.984 56.100 0.065 0.000 0.974 39 R CB 0.154 30.529 30.300 0.125 0.000 0.871 39 R HN 0.136 nan 8.270 nan 0.000 0.435 40 Q N 0.427 120.259 119.800 0.053 0.000 2.061 40 Q HA -0.133 4.027 4.340 -0.299 0.000 0.204 40 Q C 2.064 178.080 176.000 0.028 0.000 0.984 40 Q CA 1.790 57.613 55.803 0.034 0.000 0.846 40 Q CB -0.512 28.244 28.738 0.029 0.000 0.902 40 Q HN 0.369 nan 8.270 nan 0.000 0.421 41 A N -0.068 122.768 122.820 0.026 0.000 1.958 41 A HA -0.115 4.025 4.320 -0.299 0.000 0.221 41 A C 1.672 179.268 177.584 0.020 0.000 1.178 41 A CA 2.325 54.373 52.037 0.018 0.000 0.642 41 A CB -0.823 18.183 19.000 0.011 0.000 0.816 41 A HN 0.609 nan 8.150 nan 0.000 0.453 42 G N -1.458 107.357 108.800 0.024 0.000 2.132 42 G HA2 -0.207 3.573 3.960 -0.299 0.000 0.228 42 G HA3 -0.207 3.573 3.960 -0.299 0.000 0.228 42 G C -0.149 174.761 174.900 0.018 0.000 1.000 42 G CA 0.361 45.482 45.100 0.035 0.000 0.693 42 G HN 0.617 nan 8.290 nan 0.000 0.515 43 E N 0.287 120.483 120.200 -0.008 0.000 1.802 43 E HA 0.377 4.547 4.350 -0.299 0.000 0.265 43 E C 0.700 177.259 176.600 -0.070 0.000 1.168 43 E CA -0.234 56.140 56.400 -0.043 0.000 1.033 43 E CB 0.067 29.743 29.700 -0.040 0.000 1.095 43 E HN 0.424 nan 8.360 nan 0.000 0.436 44 L N 4.761 125.917 121.223 -0.111 0.000 2.387 44 L HA 0.169 4.329 4.340 -0.299 0.000 0.267 44 L C -0.124 176.611 176.870 -0.225 0.000 1.197 44 L CA -0.338 54.419 54.840 -0.138 0.000 1.070 44 L CB -0.545 41.466 42.059 -0.079 0.000 1.349 44 L HN 0.422 nan 8.230 nan 0.000 0.422 45 D N -1.155 119.157 120.400 -0.146 0.000 2.781 45 D HA 0.149 4.609 4.640 -0.299 0.000 0.295 45 D C 0.636 176.875 176.300 -0.103 0.000 1.143 45 D CA -0.756 53.164 54.000 -0.134 0.000 1.076 45 D CB 0.762 41.491 40.800 -0.119 0.000 1.444 45 D HN -0.085 nan 8.370 nan 0.000 0.567 46 E N -0.406 119.740 120.200 -0.090 0.000 2.160 46 E HA -0.149 4.021 4.350 -0.299 0.000 0.195 46 E C 1.884 178.425 176.600 -0.099 0.000 0.991 46 E CA 1.988 58.336 56.400 -0.087 0.000 0.810 46 E CB -0.174 29.483 29.700 -0.071 0.000 0.742 46 E HN 0.483 nan 8.360 nan 0.000 0.466 47 S N -0.367 115.277 115.700 -0.093 0.000 2.387 47 S HA -0.206 4.084 4.470 -0.299 0.000 0.230 47 S C 2.096 176.624 174.600 -0.120 0.000 1.035 47 S CA 1.373 59.516 58.200 -0.096 0.000 1.014 47 S CB -0.540 62.610 63.200 -0.083 0.000 0.836 47 S HN 0.096 nan 8.310 nan 0.000 0.466 48 V N 1.164 121.002 119.914 -0.127 0.000 2.446 48 V HA 0.021 3.961 4.120 -0.299 0.000 0.244 48 V C 2.347 178.325 176.094 -0.192 0.000 1.039 48 V CA 0.964 63.173 62.300 -0.151 0.000 1.045 48 V CB -0.737 31.009 31.823 -0.127 0.000 0.681 48 V HN 0.307 nan 8.190 nan 0.000 0.459 49 L N -0.136 120.977 121.223 -0.183 0.000 2.079 49 L HA -0.134 4.026 4.340 -0.299 0.000 0.210 49 L C 2.479 179.178 176.870 -0.285 0.000 1.081 49 L CA 1.765 56.464 54.840 -0.235 0.000 0.752 49 L CB -0.873 41.076 42.059 -0.184 0.000 0.896 49 L HN 0.326 nan 8.230 nan 0.000 0.433 50 E N -0.915 119.156 120.200 -0.215 0.000 2.046 50 E HA -0.129 4.041 4.350 -0.299 0.000 0.190 50 E C 2.175 178.657 176.600 -0.197 0.000 0.982 50 E CA 0.674 56.955 56.400 -0.197 0.000 0.800 50 E CB -0.041 29.576 29.700 -0.138 0.000 0.756 50 E HN 0.210 nan 8.360 nan 0.000 0.449 51 L N 0.972 122.082 121.223 -0.189 0.000 1.989 51 L HA -0.177 3.983 4.340 -0.299 0.000 0.211 51 L C 2.783 179.511 176.870 -0.237 0.000 1.071 51 L CA 2.377 57.102 54.840 -0.191 0.000 0.749 51 L CB -1.918 40.026 42.059 -0.191 0.000 0.890 51 L HN 0.270 nan 8.230 nan 0.000 0.431 52 T N -4.010 110.367 114.554 -0.295 0.000 2.833 52 T HA -0.180 3.991 4.350 -0.299 0.000 0.269 52 T C 2.154 176.650 174.700 -0.339 0.000 1.054 52 T CA 1.393 63.275 62.100 -0.363 0.000 1.135 52 T CB -0.601 68.014 68.868 -0.421 0.000 0.869 52 T HN 0.288 nan 8.240 nan 0.000 0.466 53 S N 1.618 117.090 115.700 -0.379 0.000 2.370 53 S HA -0.268 4.022 4.470 -0.299 0.000 0.226 53 S C 2.257 176.809 174.600 -0.080 0.000 1.033 53 S CA 1.660 59.639 58.200 -0.368 0.000 1.011 53 S CB -0.562 62.359 63.200 -0.464 0.000 0.852 53 S HN 0.744 nan 8.310 nan 0.000 0.457 54 Q N 0.002 119.731 119.800 -0.118 0.000 2.046 54 Q HA 0.033 4.194 4.340 -0.299 0.000 0.200 54 Q C 2.296 178.258 176.000 -0.063 0.000 0.975 54 Q CA 1.765 57.527 55.803 -0.069 0.000 0.836 54 Q CB -0.289 28.399 28.738 -0.083 0.000 0.896 54 Q HN 0.622 nan 8.270 nan 0.000 0.428 55 I N 0.396 120.899 120.570 -0.111 0.000 2.286 55 I HA -0.240 3.750 4.170 -0.299 0.000 0.245 55 I C 2.050 178.116 176.117 -0.085 0.000 1.104 55 I CA 1.004 62.251 61.300 -0.088 0.000 1.397 55 I CB -0.122 37.803 38.000 -0.124 0.000 1.072 55 I HN 0.127 nan 8.210 nan 0.000 0.417 56 L N 0.359 121.483 121.223 -0.165 0.000 2.217 56 L HA -0.047 4.113 4.340 -0.299 0.000 0.211 56 L C 2.632 179.448 176.870 -0.091 0.000 1.107 56 L CA 1.072 55.776 54.840 -0.227 0.000 0.783 56 L CB -1.012 40.719 42.059 -0.547 0.000 0.919 56 L HN 0.334 nan 8.230 nan 0.000 0.442 57 G N -0.033 108.763 108.800 -0.007 0.000 2.446 57 G HA2 -0.292 3.488 3.960 -0.299 0.000 0.217 57 G HA3 -0.292 3.488 3.960 -0.299 0.000 0.217 57 G C 1.683 176.571 174.900 -0.019 0.000 1.168 57 G CA 0.919 46.011 45.100 -0.013 0.000 0.771 57 G HN 0.474 nan 8.290 nan 0.000 0.551 58 A N -0.524 122.292 122.820 -0.007 0.000 2.030 58 A HA 0.213 4.353 4.320 -0.299 0.000 0.215 58 A C 1.246 178.839 177.584 0.015 0.000 1.164 58 A CA 0.828 52.865 52.037 0.001 0.000 0.697 58 A CB 0.060 19.062 19.000 0.002 0.000 0.827 58 A HN 0.328 nan 8.150 nan 0.000 0.457 59 N N -0.499 118.216 118.700 0.026 0.000 2.716 59 N HA 0.316 4.876 4.740 -0.299 0.000 0.253 59 N C -2.773 172.787 175.510 0.084 0.000 1.170 59 N CA -1.886 51.201 53.050 0.062 0.000 0.807 59 N CB 1.603 40.141 38.487 0.086 0.000 1.183 59 N HN -0.054 nan 8.380 nan 0.000 0.524 60 P HA 0.192 nan 4.420 nan 0.000 0.249 60 P C 0.055 177.567 177.300 0.353 0.000 1.229 60 P CA 0.350 63.576 63.100 0.211 0.000 0.788 60 P CB 0.600 32.444 31.700 0.240 0.000 1.072 61 D N -0.879 119.666 120.400 0.243 0.000 2.363 61 D HA -0.027 4.433 4.640 -0.299 0.000 0.226 61 D C 0.253 176.735 176.300 0.303 0.000 1.020 61 D CA 0.153 54.307 54.000 0.256 0.000 0.892 61 D CB -0.593 40.311 40.800 0.174 0.000 0.900 61 D HN 0.268 nan 8.370 nan 0.000 0.531 62 F N 1.276 121.280 119.950 0.090 0.000 2.651 62 F HA 0.201 4.548 4.527 -0.300 0.000 0.347 62 F C 1.485 177.330 175.800 0.076 0.000 1.284 62 F CA -0.934 57.095 58.000 0.049 0.000 1.175 62 F CB 0.523 39.507 39.000 -0.027 0.000 1.542 62 F HN -0.093 nan 8.300 nan 0.000 0.661 63 A N 3.018 126.118 122.820 0.467 0.000 1.902 63 A HA -0.159 3.981 4.320 -0.299 0.000 0.217 63 A C 2.132 179.848 177.584 0.220 0.000 1.181 63 A CA 2.099 54.348 52.037 0.354 0.000 0.623 63 A CB -0.824 18.335 19.000 0.264 0.000 0.818 63 A HN 0.657 nan 8.150 nan 0.000 0.443 64 T N 0.715 115.398 114.554 0.215 0.000 2.737 64 T HA -0.143 4.028 4.350 -0.299 0.000 0.269 64 T C 1.732 176.371 174.700 -0.102 0.000 1.040 64 T CA 1.558 63.718 62.100 0.100 0.000 1.142 64 T CB -0.392 68.619 68.868 0.240 0.000 0.861 64 T HN 0.396 nan 8.240 nan 0.000 0.456 65 L N -1.270 119.708 121.223 -0.408 0.000 2.109 65 L HA -0.008 4.152 4.340 -0.299 0.000 0.207 65 L C 2.429 179.061 176.870 -0.397 0.000 1.086 65 L CA 1.185 55.700 54.840 -0.541 0.000 0.760 65 L CB -0.573 40.939 42.059 -0.912 0.000 0.910 65 L HN 0.379 nan 8.230 nan 0.000 0.437 66 W N 0.801 121.938 121.300 -0.272 0.000 2.331 66 W HA -0.215 4.266 4.660 -0.299 0.000 0.291 66 W C 2.461 178.765 176.519 -0.358 0.000 1.214 66 W CA 0.538 57.661 57.345 -0.371 0.000 1.228 66 W CB -0.405 28.878 29.460 -0.295 0.000 1.135 66 W HN 0.239 nan 8.180 nan 0.000 0.537 67 N N -0.309 118.387 118.700 -0.006 0.000 2.142 67 N HA -0.141 4.419 4.740 -0.299 0.000 0.186 67 N C 1.566 177.023 175.510 -0.087 0.000 1.023 67 N CA 1.730 54.745 53.050 -0.058 0.000 0.852 67 N CB -1.230 37.254 38.487 -0.005 0.000 0.998 67 N HN 0.120 nan 8.380 nan 0.000 0.424 68 C N 1.245 120.491 119.300 -0.090 0.000 2.393 68 C HA -0.077 4.204 4.460 -0.299 0.000 0.276 68 C C 2.665 177.597 174.990 -0.096 0.000 1.215 68 C CA 0.476 59.443 59.018 -0.086 0.000 1.743 68 C CB -0.952 26.713 27.740 -0.124 0.000 2.044 68 C HN 0.482 nan 8.230 nan 0.000 0.464 69 R N 0.393 120.810 120.500 -0.139 0.000 2.094 69 R HA -0.147 4.013 4.340 -0.299 0.000 0.239 69 R C 2.496 178.785 176.300 -0.018 0.000 1.137 69 R CA 1.535 57.581 56.100 -0.089 0.000 0.943 69 R CB -0.412 29.826 30.300 -0.104 0.000 0.850 69 R HN 0.603 nan 8.270 nan 0.000 0.433 70 R N 0.783 121.210 120.500 -0.122 0.000 2.096 70 R HA -0.186 3.974 4.340 -0.299 0.000 0.240 70 R C 2.243 178.519 176.300 -0.040 0.000 1.139 70 R CA 1.834 57.750 56.100 -0.308 0.000 0.952 70 R CB -0.302 29.536 30.300 -0.771 0.000 0.854 70 R HN 0.418 nan 8.270 nan 0.000 0.436 71 E N 0.059 120.246 120.200 -0.022 0.000 2.085 71 E HA -0.171 4.000 4.350 -0.299 0.000 0.194 71 E C 2.090 178.753 176.600 0.105 0.000 0.994 71 E CA 1.435 57.871 56.400 0.059 0.000 0.801 71 E CB -0.071 29.652 29.700 0.039 0.000 0.743 71 E HN 0.086 nan 8.360 nan 0.000 0.453 72 V N 1.333 121.283 119.914 0.060 0.000 2.295 72 V HA -0.269 3.671 4.120 -0.299 0.000 0.246 72 V C 2.288 178.451 176.094 0.115 0.000 1.049 72 V CA 1.611 63.944 62.300 0.055 0.000 1.024 72 V CB -0.426 31.390 31.823 -0.010 0.000 0.648 72 V HN 0.274 nan 8.190 nan 0.000 0.447 73 L N -0.708 120.603 121.223 0.147 0.000 2.131 73 L HA -0.229 3.931 4.340 -0.299 0.000 0.210 73 L C 2.643 179.656 176.870 0.238 0.000 1.092 73 L CA 1.510 56.473 54.840 0.205 0.000 0.759 73 L CB -0.579 41.663 42.059 0.306 0.000 0.903 73 L HN 0.396 nan 8.230 nan 0.000 0.435 74 Q N -1.184 118.780 119.800 0.272 0.000 2.079 74 Q HA -0.223 3.937 4.340 -0.299 0.000 0.200 74 Q C 2.261 178.372 176.000 0.185 0.000 0.974 74 Q CA 1.225 57.172 55.803 0.241 0.000 0.840 74 Q CB -0.174 28.717 28.738 0.255 0.000 0.898 74 Q HN 0.480 nan 8.270 nan 0.000 0.430 75 H N 0.965 120.087 119.070 0.087 0.000 2.353 75 H HA -0.049 4.327 4.556 -0.300 0.000 0.300 75 H C 1.606 176.962 175.328 0.047 0.000 1.090 75 H CA 1.214 57.296 56.048 0.057 0.000 1.327 75 H CB 0.027 29.814 29.762 0.042 0.000 1.383 75 H HN 0.183 nan 8.280 nan 0.000 0.508 76 L N 0.508 121.891 121.223 0.267 0.000 2.599 76 L HA 0.029 4.189 4.340 -0.299 0.000 0.230 76 L C 2.128 179.067 176.870 0.116 0.000 1.141 76 L CA 0.286 55.223 54.840 0.162 0.000 0.877 76 L CB -0.119 41.989 42.059 0.081 0.000 1.009 76 L HN 0.196 nan 8.230 nan 0.000 0.447 77 E N 1.005 121.273 120.200 0.114 0.000 2.482 77 E HA -0.099 4.071 4.350 -0.299 0.000 0.196 77 E C 1.028 177.661 176.600 0.056 0.000 1.047 77 E CA 1.260 57.703 56.400 0.072 0.000 0.869 77 E CB 0.362 30.101 29.700 0.065 0.000 0.836 77 E HN 0.492 nan 8.360 nan 0.000 0.520 78 T N -4.185 110.413 114.554 0.073 0.000 3.209 78 T HA 0.302 4.473 4.350 -0.299 0.000 0.295 78 T C 0.945 175.690 174.700 0.075 0.000 0.977 78 T CA -0.517 61.611 62.100 0.047 0.000 0.922 78 T CB 0.362 69.229 68.868 -0.001 0.000 1.152 78 T HN -0.042 nan 8.240 nan 0.000 0.527 79 E N 0.481 120.751 120.200 0.116 0.000 2.541 79 E HA 0.301 4.471 4.350 -0.299 0.000 0.219 79 E C 0.863 177.498 176.600 0.058 0.000 0.922 79 E CA 0.068 56.529 56.400 0.101 0.000 1.095 79 E CB 0.872 30.657 29.700 0.143 0.000 1.112 79 E HN 0.604 nan 8.360 nan 0.000 0.516 80 K N 0.979 121.410 120.400 0.051 0.000 2.280 80 K HA 0.565 4.705 4.320 -0.299 0.000 0.234 80 K C 0.093 176.708 176.600 0.024 0.000 1.028 80 K CA -0.365 55.941 56.287 0.031 0.000 0.882 80 K CB 1.018 33.534 32.500 0.027 0.000 1.194 80 K HN 0.079 nan 8.250 nan 0.000 0.458 81 S N 0.011 115.720 115.700 0.015 0.000 2.645 81 S HA 0.390 4.680 4.470 -0.299 0.000 0.266 81 S C -1.642 172.963 174.600 0.007 0.000 1.258 81 S CA -0.574 57.632 58.200 0.010 0.000 0.990 81 S CB 1.338 64.541 63.200 0.005 0.000 0.967 81 S HN 0.450 nan 8.310 nan 0.000 0.556 82 P HA -0.183 nan 4.420 nan 0.000 0.217 82 P C 1.302 178.599 177.300 -0.004 0.000 1.158 82 P CA 1.690 64.788 63.100 -0.003 0.000 0.887 82 P CB -0.002 31.694 31.700 -0.006 0.000 0.792 83 E N -0.652 119.546 120.200 -0.004 0.000 2.047 83 E HA -0.187 3.983 4.350 -0.299 0.000 0.191 83 E C 2.070 178.668 176.600 -0.002 0.000 0.987 83 E CA 0.978 57.375 56.400 -0.004 0.000 0.799 83 E CB -0.317 29.381 29.700 -0.004 0.000 0.752 83 E HN 0.423 nan 8.360 nan 0.000 0.449 84 E N 0.373 120.574 120.200 0.002 0.000 2.077 84 E HA -0.144 4.026 4.350 -0.299 0.000 0.193 84 E C 2.237 178.842 176.600 0.008 0.000 0.989 84 E CA 1.002 57.404 56.400 0.004 0.000 0.800 84 E CB -0.054 29.650 29.700 0.006 0.000 0.746 84 E HN 0.040 nan 8.360 nan 0.000 0.452 85 S N 0.561 116.268 115.700 0.011 0.000 2.402 85 S HA -0.077 4.214 4.470 -0.299 0.000 0.229 85 S C 2.074 176.678 174.600 0.008 0.000 1.021 85 S CA 0.798 59.008 58.200 0.016 0.000 0.974 85 S CB -0.042 63.169 63.200 0.018 0.000 0.800 85 S HN 0.361 nan 8.310 nan 0.000 0.484 86 A N 1.459 124.277 122.820 -0.003 0.000 1.933 86 A HA 0.137 4.277 4.320 -0.299 0.000 0.218 86 A C 2.298 179.879 177.584 -0.005 0.000 1.175 86 A CA 1.595 53.625 52.037 -0.011 0.000 0.628 86 A CB -0.889 18.101 19.000 -0.017 0.000 0.814 86 A HN 0.502 nan 8.150 nan 0.000 0.444 87 A N -0.423 122.397 122.820 -0.000 0.000 1.930 87 A HA 0.035 4.175 4.320 -0.299 0.000 0.217 87 A C 2.140 179.731 177.584 0.011 0.000 1.175 87 A CA 1.271 53.309 52.037 0.003 0.000 0.627 87 A CB -0.523 18.478 19.000 0.001 0.000 0.815 87 A HN 0.456 nan 8.150 nan 0.000 0.443 88 L N 0.014 121.246 121.223 0.015 0.000 2.083 88 L HA -0.182 3.978 4.340 -0.299 0.000 0.209 88 L C 2.746 179.642 176.870 0.044 0.000 1.083 88 L CA 1.713 56.569 54.840 0.028 0.000 0.752 88 L CB -0.406 41.674 42.059 0.036 0.000 0.899 88 L HN 0.496 nan 8.230 nan 0.000 0.433 89 V N -2.764 117.170 119.914 0.033 0.000 2.379 89 V HA -0.201 3.740 4.120 -0.299 0.000 0.245 89 V C 2.329 178.440 176.094 0.029 0.000 1.044 89 V CA 1.271 63.591 62.300 0.033 0.000 1.036 89 V CB -0.566 31.256 31.823 -0.001 0.000 0.664 89 V HN 0.348 nan 8.190 nan 0.000 0.453 90 K N 1.209 121.618 120.400 0.014 0.000 2.063 90 K HA -0.066 4.074 4.320 -0.299 0.000 0.208 90 K C 2.466 179.089 176.600 0.039 0.000 1.048 90 K CA 1.728 58.024 56.287 0.016 0.000 0.928 90 K CB -0.644 31.859 32.500 0.004 0.000 0.713 90 K HN 0.621 nan 8.250 nan 0.000 0.442 91 A N 1.341 124.187 122.820 0.044 0.000 1.908 91 A HA -0.234 3.907 4.320 -0.299 0.000 0.218 91 A C 2.058 179.711 177.584 0.115 0.000 1.181 91 A CA 1.810 53.884 52.037 0.061 0.000 0.627 91 A CB -0.405 18.615 19.000 0.033 0.000 0.818 91 A HN 0.253 nan 8.150 nan 0.000 0.445 92 E N 0.050 120.324 120.200 0.124 0.000 2.110 92 E HA -0.105 4.065 4.350 -0.299 0.000 0.193 92 E C 1.875 178.595 176.600 0.200 0.000 0.988 92 E CA 1.021 57.547 56.400 0.210 0.000 0.804 92 E CB -0.337 29.479 29.700 0.194 0.000 0.745 92 E HN 0.623 nan 8.360 nan 0.000 0.458 93 L N -0.705 120.580 121.223 0.103 0.000 2.017 93 L HA -0.111 4.049 4.340 -0.299 0.000 0.208 93 L C 2.440 179.347 176.870 0.062 0.000 1.073 93 L CA 1.333 56.207 54.840 0.057 0.000 0.745 93 L CB -0.908 41.166 42.059 0.025 0.000 0.894 93 L HN 0.312 nan 8.230 nan 0.000 0.432 94 G N -0.179 108.672 108.800 0.084 0.000 2.459 94 G HA2 -0.351 3.429 3.960 -0.299 0.000 0.217 94 G HA3 -0.351 3.429 3.960 -0.299 0.000 0.217 94 G C 1.444 176.414 174.900 0.118 0.000 1.183 94 G CA 0.819 45.968 45.100 0.082 0.000 0.776 94 G HN 0.260 nan 8.290 nan 0.000 0.552 95 F N 1.580 121.548 119.950 0.031 0.000 2.043 95 F HA -0.172 4.176 4.527 -0.299 0.000 0.297 95 F C 2.567 178.405 175.800 0.062 0.000 1.118 95 F CA 1.693 59.721 58.000 0.046 0.000 1.202 95 F CB -0.708 38.335 39.000 0.071 0.000 0.965 95 F HN 0.077 nan 8.300 nan 0.000 0.482 96 L N -0.037 121.152 121.223 -0.056 0.000 2.021 96 L HA -0.298 3.862 4.340 -0.299 0.000 0.215 96 L C 2.471 179.181 176.870 -0.266 0.000 1.074 96 L CA 2.142 56.858 54.840 -0.206 0.000 0.760 96 L CB -0.842 41.141 42.059 -0.127 0.000 0.889 96 L HN 0.243 nan 8.230 nan 0.000 0.433 97 E N -0.542 119.570 120.200 -0.147 0.000 2.106 97 E HA -0.188 3.982 4.350 -0.299 0.000 0.192 97 E C 2.300 178.856 176.600 -0.074 0.000 0.984 97 E CA 1.394 57.743 56.400 -0.086 0.000 0.806 97 E CB -0.046 29.655 29.700 0.002 0.000 0.750 97 E HN 0.538 nan 8.360 nan 0.000 0.458 98 S N -0.053 115.587 115.700 -0.100 0.000 2.402 98 S HA -0.150 4.140 4.470 -0.299 0.000 0.229 98 S C 2.163 176.661 174.600 -0.169 0.000 1.021 98 S CA 0.909 59.049 58.200 -0.099 0.000 0.974 98 S CB -0.474 62.695 63.200 -0.051 0.000 0.800 98 S HN 0.305 nan 8.310 nan 0.000 0.484 99 C N 1.127 120.242 119.300 -0.309 0.000 2.457 99 C HA 0.245 4.525 4.460 -0.299 0.000 0.278 99 C C 2.655 177.513 174.990 -0.221 0.000 1.309 99 C CA 0.372 59.210 59.018 -0.300 0.000 1.735 99 C CB -1.514 25.999 27.740 -0.379 0.000 1.992 99 C HN 0.603 nan 8.230 nan 0.000 0.493 100 L N 0.256 121.320 121.223 -0.264 0.000 2.093 100 L HA -0.118 4.043 4.340 -0.299 0.000 0.208 100 L C 2.791 179.701 176.870 0.066 0.000 1.085 100 L CA 1.351 56.043 54.840 -0.247 0.000 0.755 100 L CB -0.631 41.119 42.059 -0.515 0.000 0.904 100 L HN 0.320 nan 8.230 nan 0.000 0.435 101 R N -0.632 119.918 120.500 0.084 0.000 2.105 101 R HA -0.138 4.022 4.340 -0.299 0.000 0.239 101 R C 2.177 178.481 176.300 0.007 0.000 1.135 101 R CA 1.226 57.348 56.100 0.037 0.000 0.967 101 R CB -0.352 29.931 30.300 -0.028 0.000 0.861 101 R HN 0.205 nan 8.270 nan 0.000 0.442 102 V N 0.416 120.317 119.914 -0.021 0.000 2.426 102 V HA -0.048 3.893 4.120 -0.299 0.000 0.242 102 V C 0.567 176.650 176.094 -0.018 0.000 1.036 102 V CA 0.914 63.200 62.300 -0.024 0.000 1.044 102 V CB -0.184 31.616 31.823 -0.038 0.000 0.688 102 V HN 0.263 nan 8.190 nan 0.000 0.462 103 N N 0.621 119.297 118.700 -0.040 0.000 2.746 103 N HA 0.244 4.804 4.740 -0.299 0.000 0.250 103 N C -2.251 173.212 175.510 -0.079 0.000 1.146 103 N CA -1.922 51.103 53.050 -0.042 0.000 0.828 103 N CB 1.765 40.228 38.487 -0.041 0.000 1.158 103 N HN 0.107 nan 8.380 nan 0.000 0.519 104 P HA 0.045 nan 4.420 nan 0.000 0.247 104 P C -0.034 177.311 177.300 0.075 0.000 1.225 104 P CA 0.668 63.801 63.100 0.054 0.000 0.768 104 P CB 0.282 32.154 31.700 0.286 0.000 1.020 105 K N -1.026 119.314 120.400 -0.101 0.000 2.469 105 K HA 0.172 4.313 4.320 -0.299 0.000 0.204 105 K C 0.387 176.636 176.600 -0.585 0.000 1.047 105 K CA -0.092 55.987 56.287 -0.346 0.000 1.072 105 K CB 0.692 33.122 32.500 -0.117 0.000 0.863 105 K HN -0.101 nan 8.250 nan 0.000 0.530 106 S N -0.027 115.460 115.700 -0.356 0.000 2.513 106 S HA 0.147 4.437 4.470 -0.299 0.000 0.276 106 S C 0.783 175.267 174.600 -0.194 0.000 1.254 106 S CA -0.497 57.576 58.200 -0.212 0.000 1.053 106 S CB 0.384 63.549 63.200 -0.059 0.000 0.958 106 S HN 0.198 nan 8.310 nan 0.000 0.491 107 Y N 3.596 123.899 120.300 0.006 0.000 2.224 107 Y HA 0.028 4.398 4.550 -0.300 0.000 0.289 107 Y C 2.480 178.409 175.900 0.048 0.000 1.146 107 Y CA 1.600 59.769 58.100 0.116 0.000 1.182 107 Y CB -0.661 37.897 38.460 0.164 0.000 0.983 107 Y HN 0.817 nan 8.280 nan 0.000 0.524 108 G N -1.439 107.427 108.800 0.110 0.000 2.403 108 G HA2 -0.175 3.606 3.960 -0.299 0.000 0.216 108 G HA3 -0.175 3.606 3.960 -0.299 0.000 0.216 108 G C 1.696 176.180 174.900 -0.694 0.000 1.154 108 G CA 1.364 46.365 45.100 -0.166 0.000 0.784 108 G HN 0.326 nan 8.290 nan 0.000 0.538 109 T N 0.275 114.479 114.554 -0.584 0.000 2.708 109 T HA -0.158 4.012 4.350 -0.299 0.000 0.266 109 T C 2.003 176.302 174.700 -0.668 0.000 1.037 109 T CA 1.254 62.860 62.100 -0.825 0.000 1.146 109 T CB -0.313 68.225 68.868 -0.549 0.000 0.865 109 T HN 0.533 nan 8.240 nan 0.000 0.435 110 W N 0.787 121.849 121.300 -0.395 0.000 2.388 110 W HA -0.042 4.440 4.660 -0.298 0.000 0.294 110 W C 2.556 178.937 176.519 -0.231 0.000 1.212 110 W CA 0.779 57.910 57.345 -0.357 0.000 1.271 110 W CB -0.406 28.894 29.460 -0.266 0.000 1.126 110 W HN 0.414 nan 8.180 nan 0.000 0.535 111 H N -1.179 117.894 119.070 0.006 0.000 2.357 111 H HA -0.199 4.178 4.556 -0.300 0.000 0.301 111 H C 2.152 177.476 175.328 -0.006 0.000 1.082 111 H CA 1.983 58.034 56.048 0.005 0.000 1.342 111 H CB -0.516 29.263 29.762 0.028 0.000 1.389 111 H HN 0.243 nan 8.280 nan 0.000 0.511 112 H N 0.730 119.563 119.070 -0.395 0.000 2.390 112 H HA -0.153 4.223 4.556 -0.300 0.000 0.298 112 H C 2.638 177.877 175.328 -0.148 0.000 1.106 112 H CA 1.503 57.331 56.048 -0.366 0.000 1.297 112 H CB 0.137 29.472 29.762 -0.712 0.000 1.375 112 H HN 0.307 nan 8.280 nan 0.000 0.509 113 R N -0.072 120.294 120.500 -0.223 0.000 2.066 113 R HA -0.113 4.047 4.340 -0.299 0.000 0.232 113 R C 2.693 179.011 176.300 0.030 0.000 1.131 113 R CA 1.652 57.658 56.100 -0.155 0.000 0.955 113 R CB -0.390 29.740 30.300 -0.283 0.000 0.851 113 R HN 0.325 nan 8.270 nan 0.000 0.432 114 C N -0.464 118.844 119.300 0.013 0.000 2.413 114 C HA -0.141 4.139 4.460 -0.299 0.000 0.276 114 C C 2.265 177.264 174.990 0.014 0.000 1.236 114 C CA 0.582 59.561 59.018 -0.064 0.000 1.735 114 C CB -1.389 26.046 27.740 -0.509 0.000 2.031 114 C HN 0.753 nan 8.230 nan 0.000 0.474 115 W N 1.343 122.468 121.300 -0.293 0.000 2.317 115 W HA -0.214 4.266 4.660 -0.300 0.000 0.318 115 W C 2.298 178.752 176.519 -0.108 0.000 1.227 115 W CA 1.775 58.990 57.345 -0.215 0.000 1.269 115 W CB -0.765 28.533 29.460 -0.271 0.000 1.155 115 W HN 0.245 nan 8.180 nan 0.000 0.484 116 L N 0.570 121.819 121.223 0.044 0.000 1.970 116 L HA -0.252 3.909 4.340 -0.299 0.000 0.212 116 L C 2.510 179.267 176.870 -0.188 0.000 1.071 116 L CA 2.009 56.768 54.840 -0.134 0.000 0.751 116 L CB -1.337 40.690 42.059 -0.054 0.000 0.889 116 L HN 0.066 nan 8.230 nan 0.000 0.432 117 L N -0.959 120.244 121.223 -0.032 0.000 2.081 117 L HA -0.230 3.930 4.340 -0.299 0.000 0.212 117 L C 2.510 179.406 176.870 0.043 0.000 1.080 117 L CA 1.850 56.683 54.840 -0.012 0.000 0.754 117 L CB -1.363 40.807 42.059 0.185 0.000 0.893 117 L HN 0.357 nan 8.230 nan 0.000 0.433 118 S N -0.296 115.488 115.700 0.141 0.000 2.447 118 S HA -0.136 4.154 4.470 -0.299 0.000 0.233 118 S C 1.725 176.298 174.600 -0.046 0.000 1.006 118 S CA 1.003 59.297 58.200 0.156 0.000 0.957 118 S CB -0.120 63.184 63.200 0.173 0.000 0.773 118 S HN 0.558 nan 8.310 nan 0.000 0.507 119 R N -0.044 120.321 120.500 -0.224 0.000 2.362 119 R HA 0.259 4.419 4.340 -0.299 0.000 0.227 119 R C -0.234 175.951 176.300 -0.192 0.000 0.905 119 R CA -0.325 55.622 56.100 -0.255 0.000 1.067 119 R CB -0.198 29.827 30.300 -0.459 0.000 1.078 119 R HN 0.140 nan 8.270 nan 0.000 0.516 120 L N 2.485 123.602 121.223 -0.177 0.000 2.464 120 L HA 0.221 4.381 4.340 -0.299 0.000 0.264 120 L C -1.326 175.468 176.870 -0.126 0.000 1.199 120 L CA -1.952 52.793 54.840 -0.159 0.000 0.818 120 L CB 0.643 42.581 42.059 -0.201 0.000 1.102 120 L HN -0.013 nan 8.230 nan 0.000 0.473 121 P HA 0.055 nan 4.420 nan 0.000 0.204 121 P C -0.442 176.804 177.300 -0.089 0.000 1.215 121 P CA 0.624 63.676 63.100 -0.080 0.000 0.908 121 P CB -0.043 31.619 31.700 -0.065 0.000 0.738 122 E N 2.154 122.291 120.200 -0.104 0.000 2.001 122 E HA 0.360 4.530 4.350 -0.299 0.000 0.279 122 E C -2.202 174.256 176.600 -0.236 0.000 1.045 122 E CA -1.917 54.400 56.400 -0.137 0.000 0.833 122 E CB -1.085 28.558 29.700 -0.095 0.000 1.077 122 E HN 0.302 nan 8.360 nan 0.000 0.397 123 P HA 0.258 nan 4.420 nan 0.000 0.288 123 P C -0.654 176.257 177.300 -0.648 0.000 1.267 123 P CA -0.844 61.872 63.100 -0.640 0.000 0.815 123 P CB 1.044 32.054 31.700 -1.150 0.000 0.989 124 N N 1.694 120.140 118.700 -0.423 0.000 2.739 124 N HA 0.037 4.598 4.740 -0.299 0.000 0.266 124 N C 0.597 176.023 175.510 -0.140 0.000 1.168 124 N CA -0.224 52.688 53.050 -0.230 0.000 1.055 124 N CB -0.540 37.880 38.487 -0.112 0.000 1.393 124 N HN 0.459 nan 8.380 nan 0.000 0.514 125 W N 1.887 123.168 121.300 -0.031 0.000 2.392 125 W HA -0.120 4.361 4.660 -0.299 0.000 0.279 125 W C 2.092 178.584 176.519 -0.045 0.000 1.225 125 W CA 0.515 57.828 57.345 -0.053 0.000 1.233 125 W CB 0.090 29.492 29.460 -0.098 0.000 1.122 125 W HN 0.546 nan 8.180 nan 0.000 0.561 126 A N 1.149 124.076 122.820 0.179 0.000 1.930 126 A HA -0.135 4.006 4.320 -0.299 0.000 0.217 126 A C 2.083 179.713 177.584 0.078 0.000 1.175 126 A CA 2.405 54.499 52.037 0.095 0.000 0.627 126 A CB -1.215 17.819 19.000 0.057 0.000 0.815 126 A HN 0.263 nan 8.150 nan 0.000 0.443 127 R N 0.101 120.645 120.500 0.074 0.000 2.083 127 R HA -0.145 4.016 4.340 -0.299 0.000 0.237 127 R C 1.852 178.224 176.300 0.120 0.000 1.137 127 R CA 1.907 58.050 56.100 0.072 0.000 0.951 127 R CB -1.214 29.112 30.300 0.043 0.000 0.851 127 R HN 0.634 nan 8.270 nan 0.000 0.434 128 E N 0.709 121.013 120.200 0.173 0.000 2.150 128 E HA -0.015 4.155 4.350 -0.299 0.000 0.193 128 E C 2.135 178.867 176.600 0.219 0.000 0.985 128 E CA 0.863 57.427 56.400 0.273 0.000 0.814 128 E CB -0.158 29.783 29.700 0.402 0.000 0.752 128 E HN 0.567 nan 8.360 nan 0.000 0.466 129 L N 0.732 122.026 121.223 0.118 0.000 2.291 129 L HA -0.149 4.011 4.340 -0.299 0.000 0.214 129 L C 2.409 179.279 176.870 -0.000 0.000 1.120 129 L CA 0.837 55.681 54.840 0.007 0.000 0.799 129 L CB -0.030 41.995 42.059 -0.057 0.000 0.925 129 L HN 0.059 nan 8.230 nan 0.000 0.446 130 E N 0.627 120.859 120.200 0.053 0.000 2.086 130 E HA -0.191 3.979 4.350 -0.299 0.000 0.190 130 E C 2.091 178.752 176.600 0.101 0.000 0.975 130 E CA 0.848 57.279 56.400 0.052 0.000 0.813 130 E CB -0.228 29.503 29.700 0.052 0.000 0.768 130 E HN 0.340 nan 8.360 nan 0.000 0.457 131 L N -0.029 121.290 121.223 0.160 0.000 2.013 131 L HA -0.260 3.901 4.340 -0.299 0.000 0.212 131 L C 2.208 179.280 176.870 0.337 0.000 1.073 131 L CA 1.964 56.961 54.840 0.261 0.000 0.753 131 L CB -0.382 41.849 42.059 0.286 0.000 0.890 131 L HN 0.297 nan 8.230 nan 0.000 0.432 132 C N -0.379 119.069 119.300 0.247 0.000 2.429 132 C HA -0.118 4.162 4.460 -0.299 0.000 0.277 132 C C 3.066 178.110 174.990 0.090 0.000 1.262 132 C CA 0.617 59.738 59.018 0.171 0.000 1.733 132 C CB -1.527 26.238 27.740 0.041 0.000 2.010 132 C HN 0.738 nan 8.230 nan 0.000 0.483 133 A N 0.666 123.517 122.820 0.052 0.000 1.972 133 A HA -0.176 3.965 4.320 -0.299 0.000 0.219 133 A C 2.252 179.894 177.584 0.097 0.000 1.169 133 A CA 1.350 53.444 52.037 0.096 0.000 0.635 133 A CB -0.465 18.591 19.000 0.093 0.000 0.810 133 A HN 0.687 nan 8.150 nan 0.000 0.446 134 R N -1.825 118.736 120.500 0.101 0.000 2.066 134 R HA -0.061 4.099 4.340 -0.299 0.000 0.232 134 R C 1.874 178.169 176.300 -0.008 0.000 1.131 134 R CA 1.566 57.682 56.100 0.026 0.000 0.955 134 R CB -0.564 29.729 30.300 -0.011 0.000 0.851 134 R HN 0.536 nan 8.270 nan 0.000 0.432 135 F N 1.134 121.098 119.950 0.023 0.000 2.234 135 F HA -0.085 4.262 4.527 -0.300 0.000 0.299 135 F C 2.142 177.928 175.800 -0.023 0.000 1.087 135 F CA 1.077 59.094 58.000 0.027 0.000 1.340 135 F CB -0.090 38.975 39.000 0.109 0.000 1.031 135 F HN -0.064 nan 8.300 nan 0.000 0.500 136 L N -0.124 121.151 121.223 0.086 0.000 2.395 136 L HA -0.113 4.047 4.340 -0.299 0.000 0.218 136 L C 2.293 179.162 176.870 -0.001 0.000 1.130 136 L CA 0.918 55.729 54.840 -0.048 0.000 0.826 136 L CB -0.577 41.335 42.059 -0.245 0.000 0.941 136 L HN 0.263 nan 8.230 nan 0.000 0.451 137 E N 0.462 120.669 120.200 0.011 0.000 2.170 137 E HA -0.103 4.068 4.350 -0.299 0.000 0.191 137 E C 2.211 178.808 176.600 -0.006 0.000 0.981 137 E CA 0.875 57.277 56.400 0.003 0.000 0.830 137 E CB -0.158 29.541 29.700 -0.001 0.000 0.775 137 E HN 0.321 nan 8.360 nan 0.000 0.470 138 A N 1.506 124.309 122.820 -0.027 0.000 1.858 138 A HA -0.153 3.987 4.320 -0.299 0.000 0.216 138 A C 1.061 178.661 177.584 0.026 0.000 1.190 138 A CA 1.656 53.677 52.037 -0.027 0.000 0.617 138 A CB -0.151 18.794 19.000 -0.093 0.000 0.827 138 A HN 0.300 nan 8.150 nan 0.000 0.443 139 D N -2.681 117.756 120.400 0.062 0.000 2.323 139 D HA 0.467 4.927 4.640 -0.299 0.000 0.242 139 D C 0.453 176.818 176.300 0.108 0.000 1.347 139 D CA 0.515 54.568 54.000 0.090 0.000 0.988 139 D CB 0.934 41.799 40.800 0.107 0.000 1.314 139 D HN 0.183 nan 8.370 nan 0.000 0.564 140 E N 2.890 123.166 120.200 0.127 0.000 2.472 140 E HA -0.100 4.070 4.350 -0.299 0.000 0.200 140 E C 1.240 178.096 176.600 0.427 0.000 1.046 140 E CA 0.862 57.386 56.400 0.208 0.000 0.871 140 E CB -0.215 29.591 29.700 0.176 0.000 0.806 140 E HN 0.231 nan 8.360 nan 0.000 0.533 141 R N 0.376 121.061 120.500 0.309 0.000 2.468 141 R HA 0.107 4.268 4.340 -0.299 0.000 0.280 141 R C 0.242 176.722 176.300 0.301 0.000 0.963 141 R CA -0.261 56.029 56.100 0.317 0.000 1.083 141 R CB -0.317 30.095 30.300 0.187 0.000 1.200 141 R HN 0.241 nan 8.270 nan 0.000 0.541 142 N N 2.014 120.863 118.700 0.248 0.000 2.421 142 N HA -0.065 4.495 4.740 -0.299 0.000 0.260 142 N C 0.931 176.513 175.510 0.119 0.000 1.173 142 N CA -0.199 52.908 53.050 0.095 0.000 0.960 142 N CB 0.120 38.640 38.487 0.055 0.000 1.273 142 N HN 0.149 nan 8.380 nan 0.000 0.497 143 F N 2.869 122.858 119.950 0.065 0.000 2.269 143 F HA -0.078 4.269 4.527 -0.299 0.000 0.301 143 F C 1.334 177.022 175.800 -0.186 0.000 1.082 143 F CA 0.925 58.911 58.000 -0.023 0.000 1.360 143 F CB -0.417 38.474 39.000 -0.182 0.000 1.041 143 F HN 0.450 nan 8.300 nan 0.000 0.512 144 H N -0.643 117.985 119.070 -0.736 0.000 2.357 144 H HA -0.146 4.231 4.556 -0.298 0.000 0.301 144 H C 2.480 177.140 175.328 -1.113 0.000 1.082 144 H CA 1.835 57.328 56.048 -0.924 0.000 1.342 144 H CB -0.840 28.103 29.762 -1.365 0.000 1.389 144 H HN 0.511 nan 8.280 nan 0.000 0.511 145 C N 0.067 118.860 119.300 -0.845 0.000 2.429 145 C HA -0.190 4.091 4.460 -0.299 0.000 0.277 145 C C 2.272 177.079 174.990 -0.305 0.000 1.262 145 C CA 0.799 59.403 59.018 -0.691 0.000 1.733 145 C CB -1.346 26.182 27.740 -0.353 0.000 2.010 145 C HN 0.694 nan 8.230 nan 0.000 0.483 146 W N 0.783 121.970 121.300 -0.188 0.000 2.388 146 W HA -0.047 4.436 4.660 -0.295 0.000 0.294 146 W C 2.312 178.730 176.519 -0.169 0.000 1.212 146 W CA 1.118 58.371 57.345 -0.153 0.000 1.271 146 W CB -0.425 28.956 29.460 -0.132 0.000 1.126 146 W HN 0.301 nan 8.180 nan 0.000 0.535 147 D N -1.079 119.379 120.400 0.097 0.000 2.144 147 D HA -0.231 4.230 4.640 -0.299 0.000 0.199 147 D C 1.693 178.038 176.300 0.074 0.000 0.984 147 D CA 1.274 55.312 54.000 0.064 0.000 0.834 147 D CB -0.706 40.133 40.800 0.066 0.000 0.955 147 D HN 0.171 nan 8.370 nan 0.000 0.465 148 Y N 1.605 121.815 120.300 -0.149 0.000 2.242 148 Y HA -0.112 4.258 4.550 -0.300 0.000 0.291 148 Y C 2.393 178.342 175.900 0.081 0.000 1.137 148 Y CA 1.392 59.469 58.100 -0.038 0.000 1.181 148 Y CB -0.076 38.281 38.460 -0.172 0.000 0.989 148 Y HN -0.196 nan 8.280 nan 0.000 0.527 149 R N 0.142 120.627 120.500 -0.026 0.000 2.081 149 R HA -0.178 3.982 4.340 -0.299 0.000 0.235 149 R C 2.371 178.614 176.300 -0.096 0.000 1.131 149 R CA 1.693 57.733 56.100 -0.101 0.000 0.960 149 R CB -0.170 30.075 30.300 -0.091 0.000 0.856 149 R HN 0.311 nan 8.270 nan 0.000 0.436 150 R N -0.671 119.811 120.500 -0.030 0.000 2.092 150 R HA -0.150 4.010 4.340 -0.299 0.000 0.231 150 R C 2.173 178.454 176.300 -0.031 0.000 1.119 150 R CA 1.641 57.745 56.100 0.005 0.000 0.970 150 R CB -0.405 29.916 30.300 0.036 0.000 0.864 150 R HN 0.258 nan 8.270 nan 0.000 0.440 151 F N 0.894 120.730 119.950 -0.189 0.000 2.134 151 F HA -0.197 4.150 4.527 -0.300 0.000 0.299 151 F C 1.880 177.409 175.800 -0.451 0.000 1.097 151 F CA 1.287 59.137 58.000 -0.251 0.000 1.264 151 F CB -0.232 38.660 39.000 -0.180 0.000 1.001 151 F HN -0.276 nan 8.300 nan 0.000 0.479 152 V N 0.699 120.235 119.914 -0.631 0.000 2.427 152 V HA -0.233 3.707 4.120 -0.299 0.000 0.248 152 V C 2.788 178.451 176.094 -0.718 0.000 1.051 152 V CA 1.589 63.380 62.300 -0.849 0.000 1.048 152 V CB -1.447 30.108 31.823 -0.448 0.000 0.666 152 V HN 0.515 nan 8.190 nan 0.000 0.456 153 A N 0.085 122.657 122.820 -0.414 0.000 1.902 153 A HA -0.137 4.004 4.320 -0.299 0.000 0.217 153 A C 2.412 179.795 177.584 -0.337 0.000 1.181 153 A CA 2.230 54.097 52.037 -0.284 0.000 0.623 153 A CB -0.762 18.175 19.000 -0.104 0.000 0.818 153 A HN 0.551 nan 8.150 nan 0.000 0.443 154 A N -1.296 121.309 122.820 -0.358 0.000 1.841 154 A HA -0.159 3.982 4.320 -0.299 0.000 0.214 154 A C 2.069 179.364 177.584 -0.480 0.000 1.195 154 A CA 1.573 53.416 52.037 -0.324 0.000 0.611 154 A CB -0.642 18.215 19.000 -0.237 0.000 0.835 154 A HN 0.447 nan 8.150 nan 0.000 0.443 155 Q N -0.525 118.793 119.800 -0.803 0.000 2.217 155 Q HA -0.194 3.966 4.340 -0.299 0.000 0.209 155 Q C 1.744 177.206 176.000 -0.897 0.000 0.988 155 Q CA 1.719 56.926 55.803 -0.992 0.000 0.878 155 Q CB -0.557 27.062 28.738 -1.865 0.000 0.909 155 Q HN 0.661 nan 8.270 nan 0.000 0.424 156 A N -0.859 121.429 122.820 -0.887 0.000 2.545 156 A HA 0.532 4.672 4.320 -0.299 0.000 0.277 156 A C 0.774 178.203 177.584 -0.258 0.000 1.301 156 A CA 0.514 52.237 52.037 -0.522 0.000 0.935 156 A CB 0.059 18.779 19.000 -0.466 0.000 1.093 156 A HN 0.225 nan 8.150 nan 0.000 0.519 157 A N -0.661 122.013 122.820 -0.242 0.000 2.511 157 A HA -0.101 4.039 4.320 -0.299 0.000 0.297 157 A C 0.388 177.903 177.584 -0.116 0.000 1.476 157 A CA 0.856 52.804 52.037 -0.148 0.000 0.757 157 A CB -2.473 16.467 19.000 -0.100 0.000 1.072 157 A HN 0.904 nan 8.150 nan 0.000 0.413 158 V N -0.075 119.760 119.914 -0.132 0.000 2.686 158 V HA 0.511 4.451 4.120 -0.299 0.000 0.295 158 V C 1.071 177.123 176.094 -0.070 0.000 1.055 158 V CA 0.061 62.305 62.300 -0.093 0.000 1.050 158 V CB 1.377 33.141 31.823 -0.099 0.000 0.984 158 V HN 1.356 nan 8.190 nan 0.000 0.482 159 A N 5.840 128.628 122.820 -0.053 0.000 2.316 159 A HA 0.607 4.748 4.320 -0.299 0.000 0.284 159 A C -1.428 176.128 177.584 -0.047 0.000 1.115 159 A CA -1.446 50.562 52.037 -0.048 0.000 0.812 159 A CB 0.395 19.370 19.000 -0.042 0.000 1.064 159 A HN 0.714 nan 8.150 nan 0.000 0.489 160 P HA -0.177 nan 4.420 nan 0.000 0.220 160 P C 1.401 178.660 177.300 -0.068 0.000 1.144 160 P CA 2.001 65.059 63.100 -0.070 0.000 0.800 160 P CB 0.204 31.863 31.700 -0.067 0.000 0.772 161 A N -0.003 122.788 122.820 -0.048 0.000 1.968 161 A HA -0.152 3.988 4.320 -0.299 0.000 0.217 161 A C 2.058 179.634 177.584 -0.012 0.000 1.169 161 A CA 1.176 53.193 52.037 -0.032 0.000 0.638 161 A CB -0.603 18.379 19.000 -0.029 0.000 0.812 161 A HN 0.147 nan 8.150 nan 0.000 0.446 162 E N 0.220 120.416 120.200 -0.006 0.000 2.076 162 E HA -0.121 4.049 4.350 -0.299 0.000 0.190 162 E C 1.547 178.188 176.600 0.068 0.000 0.979 162 E CA 0.732 57.148 56.400 0.025 0.000 0.807 162 E CB -0.478 29.228 29.700 0.010 0.000 0.761 162 E HN 0.535 nan 8.360 nan 0.000 0.454 163 E N 1.104 121.324 120.200 0.032 0.000 2.118 163 E HA -0.152 4.019 4.350 -0.299 0.000 0.195 163 E C 2.178 178.786 176.600 0.013 0.000 0.992 163 E CA 0.544 56.982 56.400 0.063 0.000 0.804 163 E CB -0.294 29.372 29.700 -0.056 0.000 0.741 163 E HN 0.136 nan 8.360 nan 0.000 0.458 164 L N 0.585 121.770 121.223 -0.064 0.000 2.093 164 L HA -0.031 4.130 4.340 -0.299 0.000 0.208 164 L C 2.159 179.020 176.870 -0.015 0.000 1.085 164 L CA 1.672 56.470 54.840 -0.070 0.000 0.755 164 L CB -0.605 41.418 42.059 -0.059 0.000 0.904 164 L HN 0.035 nan 8.230 nan 0.000 0.435 165 A N -0.983 121.853 122.820 0.027 0.000 1.873 165 A HA -0.259 3.881 4.320 -0.299 0.000 0.215 165 A C 2.251 179.881 177.584 0.077 0.000 1.186 165 A CA 1.646 53.706 52.037 0.039 0.000 0.616 165 A CB -1.162 17.866 19.000 0.048 0.000 0.823 165 A HN 0.488 nan 8.150 nan 0.000 0.442 166 F N 2.220 122.165 119.950 -0.007 0.000 2.120 166 F HA -0.257 4.091 4.527 -0.298 0.000 0.300 166 F C 2.674 178.494 175.800 0.033 0.000 1.095 166 F CA 2.517 60.534 58.000 0.028 0.000 1.249 166 F CB -0.707 38.339 39.000 0.077 0.000 0.995 166 F HN 0.361 nan 8.300 nan 0.000 0.480 167 T N -2.590 111.921 114.554 -0.072 0.000 2.857 167 T HA -0.149 4.022 4.350 -0.299 0.000 0.266 167 T C 1.670 176.200 174.700 -0.284 0.000 1.048 167 T CA 1.214 63.186 62.100 -0.214 0.000 1.139 167 T CB -0.694 68.078 68.868 -0.160 0.000 0.874 167 T HN 0.228 nan 8.240 nan 0.000 0.455 168 D N 2.062 122.345 120.400 -0.195 0.000 2.127 168 D HA -0.120 4.341 4.640 -0.299 0.000 0.190 168 D C 2.540 178.719 176.300 -0.201 0.000 1.000 168 D CA 1.803 55.693 54.000 -0.182 0.000 0.839 168 D CB -0.791 39.951 40.800 -0.096 0.000 0.955 168 D HN 0.458 nan 8.370 nan 0.000 0.446 169 S N 0.415 116.008 115.700 -0.179 0.000 2.369 169 S HA -0.241 4.050 4.470 -0.299 0.000 0.225 169 S C 2.576 177.046 174.600 -0.217 0.000 1.043 169 S CA 2.092 60.191 58.200 -0.170 0.000 1.074 169 S CB -1.119 61.989 63.200 -0.154 0.000 0.962 169 S HN 0.460 nan 8.310 nan 0.000 0.433 170 L N 1.458 122.489 121.223 -0.319 0.000 2.191 170 L HA 0.182 4.342 4.340 -0.299 0.000 0.212 170 L C 2.881 179.610 176.870 -0.236 0.000 1.103 170 L CA 2.106 56.775 54.840 -0.285 0.000 0.769 170 L CB -2.224 39.625 42.059 -0.350 0.000 0.908 170 L HN 0.567 nan 8.230 nan 0.000 0.438 171 I N -0.245 120.137 120.570 -0.314 0.000 2.235 171 I HA -0.146 3.844 4.170 -0.299 0.000 0.241 171 I C 3.004 179.004 176.117 -0.193 0.000 1.085 171 I CA 2.739 63.831 61.300 -0.347 0.000 1.378 171 I CB -1.683 35.944 38.000 -0.623 0.000 1.076 171 I HN 0.645 nan 8.210 nan 0.000 0.415 172 T N -0.609 113.845 114.554 -0.167 0.000 2.720 172 T HA -0.326 3.845 4.350 -0.299 0.000 0.268 172 T C 2.229 176.886 174.700 -0.072 0.000 1.037 172 T CA 2.031 64.073 62.100 -0.097 0.000 1.144 172 T CB -0.744 68.073 68.868 -0.084 0.000 0.864 172 T HN 0.763 nan 8.240 nan 0.000 0.444 173 R N 3.257 123.707 120.500 -0.083 0.000 2.081 173 R HA -0.076 4.084 4.340 -0.299 0.000 0.235 173 R C 0.596 176.872 176.300 -0.039 0.000 1.131 173 R CA 1.659 57.725 56.100 -0.058 0.000 0.960 173 R CB -0.233 30.027 30.300 -0.066 0.000 0.856 173 R HN 0.746 nan 8.270 nan 0.000 0.436 174 N N -3.161 115.512 118.700 -0.045 0.000 2.571 174 N HA 0.147 4.708 4.740 -0.299 0.000 0.273 174 N C -1.010 174.494 175.510 -0.011 0.000 1.340 174 N CA -0.249 52.790 53.050 -0.018 0.000 0.789 174 N CB 0.697 39.179 38.487 -0.007 0.000 1.514 174 N HN -0.055 nan 8.380 nan 0.000 0.499 175 F N -1.245 118.715 119.950 0.017 0.000 2.942 175 F HA 0.613 4.961 4.527 -0.299 0.000 0.324 175 F C 0.433 176.268 175.800 0.058 0.000 1.265 175 F CA -0.897 57.126 58.000 0.038 0.000 1.255 175 F CB -0.179 38.851 39.000 0.049 0.000 1.048 175 F HN 0.494 nan 8.300 nan 0.000 0.512 176 S N 0.748 116.482 115.700 0.057 0.000 2.222 176 S HA 0.201 4.492 4.470 -0.299 0.000 0.173 176 S C 0.402 175.060 174.600 0.097 0.000 1.466 176 S CA -0.233 58.022 58.200 0.091 0.000 1.184 176 S CB -0.508 62.754 63.200 0.102 0.000 1.168 176 S HN 0.702 nan 8.310 nan 0.000 0.475 177 N N -0.004 118.751 118.700 0.091 0.000 2.205 177 N HA 0.131 4.691 4.740 -0.299 0.000 0.201 177 N C 0.964 176.516 175.510 0.070 0.000 1.128 177 N CA -0.167 52.876 53.050 -0.013 0.000 0.867 177 N CB 0.146 38.557 38.487 -0.126 0.000 0.996 177 N HN 0.449 nan 8.380 nan 0.000 0.503 178 Y N 1.496 121.847 120.300 0.084 0.000 2.165 178 Y HA -0.175 4.189 4.550 -0.309 0.000 0.286 178 Y C 2.180 178.065 175.900 -0.025 0.000 1.155 178 Y CA 1.426 59.574 58.100 0.081 0.000 1.164 178 Y CB -0.019 38.432 38.460 -0.014 0.000 0.978 178 Y HN 0.028 nan 8.280 nan 0.000 0.513 179 S N -0.764 114.942 115.700 0.010 0.000 2.383 179 S HA -0.187 4.103 4.470 -0.299 0.000 0.227 179 S C 2.226 176.456 174.600 -0.617 0.000 1.026 179 S CA 1.275 59.269 58.200 -0.343 0.000 0.981 179 S CB -0.569 62.376 63.200 -0.427 0.000 0.818 179 S HN 0.700 nan 8.310 nan 0.000 0.472 180 S N 0.401 115.843 115.700 -0.430 0.000 2.357 180 S HA -0.078 4.213 4.470 -0.299 0.000 0.221 180 S C 1.592 175.963 174.600 -0.381 0.000 1.031 180 S CA 0.582 58.535 58.200 -0.412 0.000 0.982 180 S CB -0.971 62.028 63.200 -0.336 0.000 0.853 180 S HN 0.701 nan 8.310 nan 0.000 0.458 181 W N 1.501 122.587 121.300 -0.356 0.000 2.374 181 W HA -0.035 4.458 4.660 -0.278 0.000 0.288 181 W C 2.690 178.969 176.519 -0.400 0.000 1.218 181 W CA 0.981 58.003 57.345 -0.538 0.000 1.245 181 W CB -0.492 28.578 29.460 -0.650 0.000 1.126 181 W HN 0.588 nan 8.180 nan 0.000 0.545 182 H N -1.755 117.195 119.070 -0.200 0.000 2.357 182 H HA -0.280 4.095 4.556 -0.302 0.000 0.301 182 H C 2.142 177.423 175.328 -0.078 0.000 1.082 182 H CA 2.123 58.060 56.048 -0.186 0.000 1.342 182 H CB -0.773 28.862 29.762 -0.211 0.000 1.389 182 H HN 0.082 nan 8.280 nan 0.000 0.511 183 Y N 1.690 121.808 120.300 -0.303 0.000 2.165 183 Y HA -0.134 4.235 4.550 -0.301 0.000 0.286 183 Y C 2.439 178.223 175.900 -0.193 0.000 1.155 183 Y CA 1.583 59.525 58.100 -0.264 0.000 1.164 183 Y CB -0.444 37.880 38.460 -0.228 0.000 0.978 183 Y HN 0.192 nan 8.280 nan 0.000 0.513 184 R N -0.430 120.015 120.500 -0.092 0.000 2.096 184 R HA -0.151 4.009 4.340 -0.299 0.000 0.235 184 R C 2.576 178.924 176.300 0.079 0.000 1.127 184 R CA 1.608 57.682 56.100 -0.042 0.000 0.968 184 R CB -0.474 29.823 30.300 -0.005 0.000 0.861 184 R HN 0.466 nan 8.270 nan 0.000 0.440 185 S N -0.536 115.175 115.700 0.019 0.000 2.419 185 S HA -0.131 4.159 4.470 -0.299 0.000 0.233 185 S C 2.008 176.510 174.600 -0.163 0.000 1.016 185 S CA 1.129 59.236 58.200 -0.156 0.000 0.974 185 S CB -0.249 62.542 63.200 -0.680 0.000 0.786 185 S HN 0.374 nan 8.310 nan 0.000 0.492 186 C N 0.442 119.629 119.300 -0.187 0.000 2.551 186 C HA 0.441 4.722 4.460 -0.299 0.000 0.277 186 C C 2.502 177.475 174.990 -0.029 0.000 1.349 186 C CA -0.295 58.663 59.018 -0.100 0.000 1.750 186 C CB -1.301 26.385 27.740 -0.091 0.000 2.058 186 C HN 0.553 nan 8.230 nan 0.000 0.518 187 L N 0.395 121.574 121.223 -0.074 0.000 2.095 187 L HA -0.052 4.108 4.340 -0.299 0.000 0.204 187 L C 2.505 179.385 176.870 0.018 0.000 1.080 187 L CA 1.258 56.044 54.840 -0.090 0.000 0.759 187 L CB -0.536 41.381 42.059 -0.237 0.000 0.914 187 L HN 0.318 nan 8.230 nan 0.000 0.439 188 L N -0.238 121.046 121.223 0.102 0.000 2.017 188 L HA -0.158 4.003 4.340 -0.299 0.000 0.208 188 L C -0.119 176.898 176.870 0.246 0.000 1.073 188 L CA 1.436 56.398 54.840 0.204 0.000 0.745 188 L CB -1.793 40.420 42.059 0.257 0.000 0.894 188 L HN 0.187 nan 8.230 nan 0.000 0.432 189 P HA -0.223 nan 4.420 nan 0.000 0.217 189 P C 1.371 178.742 177.300 0.118 0.000 1.148 189 P CA 1.425 64.625 63.100 0.167 0.000 0.834 189 P CB -0.009 31.777 31.700 0.143 0.000 0.783 190 Q N -1.484 118.359 119.800 0.072 0.000 2.311 190 Q HA 0.040 4.200 4.340 -0.299 0.000 0.203 190 Q C 1.908 177.886 176.000 -0.036 0.000 0.954 190 Q CA 0.601 56.414 55.803 0.017 0.000 0.885 190 Q CB -0.299 28.436 28.738 -0.004 0.000 0.963 190 Q HN 0.316 nan 8.270 nan 0.000 0.471 191 L N -0.333 120.854 121.223 -0.060 0.000 2.418 191 L HA -0.052 4.108 4.340 -0.299 0.000 0.218 191 L C 0.077 176.561 176.870 -0.643 0.000 1.125 191 L CA 0.767 55.407 54.840 -0.333 0.000 0.835 191 L CB 0.097 41.928 42.059 -0.380 0.000 0.953 191 L HN 0.306 nan 8.230 nan 0.000 0.454 192 H N -1.079 117.998 119.070 0.011 0.000 2.511 192 H HA 0.192 4.569 4.556 -0.298 0.000 0.228 192 H C -2.307 173.029 175.328 0.012 0.000 1.424 192 H CA -1.673 54.381 56.048 0.009 0.000 1.321 192 H CB -0.080 29.687 29.762 0.008 0.000 1.720 192 H HN -0.045 nan 8.280 nan 0.000 0.512 193 P HA 0.132 nan 4.420 nan 0.000 0.267 193 P C -0.215 177.113 177.300 0.047 0.000 1.328 193 P CA 0.348 63.477 63.100 0.048 0.000 0.990 193 P CB 0.278 31.989 31.700 0.018 0.000 1.168 194 Q N 4.278 124.111 119.800 0.055 0.000 2.331 194 Q HA 0.600 4.760 4.340 -0.299 0.000 0.267 194 Q C -1.633 174.388 176.000 0.036 0.000 1.006 194 Q CA -1.305 54.523 55.803 0.042 0.000 0.818 194 Q CB 0.154 28.917 28.738 0.041 0.000 1.276 194 Q HN 0.454 nan 8.270 nan 0.000 0.450 204 P HA 0.085 nan 4.420 nan 0.000 0.265 204 P C 0.680 177.879 177.300 -0.168 0.000 1.187 204 P CA -0.050 62.943 63.100 -0.179 0.000 0.766 204 P CB 0.800 32.364 31.700 -0.226 0.000 0.820 205 E N 3.028 123.159 120.200 -0.116 0.000 2.085 205 E HA -0.293 3.877 4.350 -0.299 0.000 0.194 205 E C 1.604 178.150 176.600 -0.090 0.000 0.994 205 E CA 1.506 57.846 56.400 -0.101 0.000 0.801 205 E CB -0.205 29.451 29.700 -0.073 0.000 0.743 205 E HN 0.509 nan 8.360 nan 0.000 0.453 206 N N 0.515 119.169 118.700 -0.076 0.000 2.149 206 N HA -0.171 4.389 4.740 -0.299 0.000 0.188 206 N C 1.882 177.356 175.510 -0.061 0.000 1.019 206 N CA 1.846 54.864 53.050 -0.053 0.000 0.857 206 N CB -0.476 37.992 38.487 -0.031 0.000 0.997 206 N HN 0.156 nan 8.380 nan 0.000 0.426 207 V N 1.180 121.027 119.914 -0.111 0.000 2.323 207 V HA -0.151 3.790 4.120 -0.299 0.000 0.244 207 V C 2.661 178.698 176.094 -0.095 0.000 1.041 207 V CA 0.976 63.203 62.300 -0.122 0.000 1.025 207 V CB -0.772 30.871 31.823 -0.301 0.000 0.656 207 V HN 0.171 nan 8.190 nan 0.000 0.451 208 L N -0.211 120.929 121.223 -0.138 0.000 2.013 208 L HA -0.196 3.964 4.340 -0.299 0.000 0.212 208 L C 2.224 179.043 176.870 -0.085 0.000 1.073 208 L CA 1.932 56.685 54.840 -0.144 0.000 0.753 208 L CB -0.711 41.240 42.059 -0.181 0.000 0.890 208 L HN 0.221 nan 8.230 nan 0.000 0.432 209 L N -1.013 120.172 121.223 -0.064 0.000 2.046 209 L HA -0.255 3.905 4.340 -0.299 0.000 0.208 209 L C 2.606 179.472 176.870 -0.006 0.000 1.077 209 L CA 1.603 56.424 54.840 -0.031 0.000 0.747 209 L CB -0.579 41.463 42.059 -0.028 0.000 0.896 209 L HN 0.276 nan 8.230 nan 0.000 0.432 210 K N -0.125 120.274 120.400 -0.001 0.000 2.026 210 K HA -0.195 3.945 4.320 -0.299 0.000 0.208 210 K C 2.119 178.752 176.600 0.054 0.000 1.048 210 K CA 1.268 57.569 56.287 0.023 0.000 0.929 210 K CB 0.108 32.623 32.500 0.025 0.000 0.713 210 K HN 0.154 nan 8.250 nan 0.000 0.439 211 E N 0.744 120.986 120.200 0.071 0.000 2.150 211 E HA -0.153 4.017 4.350 -0.299 0.000 0.193 211 E C 2.041 178.720 176.600 0.131 0.000 0.985 211 E CA 0.802 57.297 56.400 0.159 0.000 0.814 211 E CB -0.081 29.725 29.700 0.177 0.000 0.752 211 E HN 0.369 nan 8.360 nan 0.000 0.466 212 L N 0.554 121.808 121.223 0.052 0.000 2.131 212 L HA -0.181 3.979 4.340 -0.299 0.000 0.210 212 L C 2.544 179.426 176.870 0.020 0.000 1.092 212 L CA 1.220 56.095 54.840 0.059 0.000 0.759 212 L CB -0.205 41.878 42.059 0.040 0.000 0.903 212 L HN 0.145 nan 8.230 nan 0.000 0.435 213 E N 0.319 120.529 120.200 0.016 0.000 2.076 213 E HA -0.184 3.986 4.350 -0.299 0.000 0.190 213 E C 2.312 178.896 176.600 -0.026 0.000 0.979 213 E CA 0.559 56.953 56.400 -0.010 0.000 0.807 213 E CB 0.056 29.761 29.700 0.007 0.000 0.761 213 E HN 0.298 nan 8.360 nan 0.000 0.454 214 L N 0.308 121.554 121.223 0.038 0.000 2.043 214 L HA -0.202 3.959 4.340 -0.299 0.000 0.212 214 L C 2.469 179.371 176.870 0.053 0.000 1.075 214 L CA 1.202 56.098 54.840 0.094 0.000 0.752 214 L CB -0.485 41.712 42.059 0.231 0.000 0.891 214 L HN 0.139 nan 8.230 nan 0.000 0.432 215 V N -0.985 118.893 119.914 -0.060 0.000 2.407 215 V HA -0.269 3.672 4.120 -0.299 0.000 0.245 215 V C 2.865 178.396 176.094 -0.938 0.000 1.041 215 V CA 1.983 64.074 62.300 -0.349 0.000 1.040 215 V CB -0.038 31.646 31.823 -0.232 0.000 0.671 215 V HN 0.604 nan 8.190 nan 0.000 0.455 216 Q N 0.006 119.184 119.800 -1.037 0.000 2.050 216 Q HA -0.298 3.863 4.340 -0.299 0.000 0.202 216 Q C 2.046 177.388 176.000 -1.097 0.000 0.980 216 Q CA 2.207 56.955 55.803 -1.758 0.000 0.840 216 Q CB -1.341 26.985 28.738 -0.687 0.000 0.898 216 Q HN 0.767 nan 8.270 nan 0.000 0.424 217 N N 0.901 119.340 118.700 -0.435 0.000 2.027 217 N HA -0.218 4.343 4.740 -0.299 0.000 0.200 217 N C 1.987 177.350 175.510 -0.244 0.000 1.042 217 N CA 3.095 56.037 53.050 -0.180 0.000 0.871 217 N CB -0.817 37.617 38.487 -0.089 0.000 1.063 217 N HN 0.653 nan 8.380 nan 0.000 0.438 218 A N 0.326 122.990 122.820 -0.260 0.000 1.884 218 A HA -0.176 3.964 4.320 -0.299 0.000 0.219 218 A C 2.133 179.561 177.584 -0.261 0.000 1.197 218 A CA 2.224 54.169 52.037 -0.153 0.000 0.637 218 A CB -1.421 17.615 19.000 0.061 0.000 0.827 218 A HN 0.616 nan 8.150 nan 0.000 0.450 219 F N -2.998 116.630 119.950 -0.536 0.000 2.811 219 F HA 0.315 4.705 4.527 -0.228 0.000 0.301 219 F C 1.216 176.650 175.800 -0.610 0.000 1.151 219 F CA -0.391 57.132 58.000 -0.795 0.000 1.412 219 F CB -0.706 37.269 39.000 -1.708 0.000 1.113 219 F HN 0.078 nan 8.300 nan 0.000 0.579 220 F N 0.897 120.793 119.950 -0.089 0.000 2.446 220 F HA 0.072 4.423 4.527 -0.293 0.000 0.292 220 F C 2.347 178.161 175.800 0.024 0.000 1.096 220 F CA 0.836 58.856 58.000 0.034 0.000 1.438 220 F CB -1.231 37.763 39.000 -0.010 0.000 1.107 220 F HN -0.070 nan 8.300 nan 0.000 0.546 221 T N -0.897 113.733 114.554 0.127 0.000 2.607 221 T HA -0.232 3.939 4.350 -0.299 0.000 0.267 221 T C 0.565 175.320 174.700 0.092 0.000 1.049 221 T CA 1.889 64.039 62.100 0.083 0.000 1.162 221 T CB -0.334 68.552 68.868 0.031 0.000 0.863 221 T HN 0.010 nan 8.240 nan 0.000 0.424 222 D N 0.931 121.373 120.400 0.070 0.000 2.375 222 D HA 0.314 4.774 4.640 -0.299 0.000 0.259 222 D C -2.319 174.051 176.300 0.116 0.000 1.235 222 D CA -2.505 51.551 54.000 0.093 0.000 0.924 222 D CB 1.438 42.281 40.800 0.072 0.000 1.143 222 D HN -0.044 nan 8.370 nan 0.000 0.529 223 P HA -0.020 nan 4.420 nan 0.000 0.228 223 P C 0.408 177.956 177.300 0.412 0.000 1.151 223 P CA 0.547 63.857 63.100 0.350 0.000 0.770 223 P CB 0.272 32.210 31.700 0.397 0.000 0.786 224 N N -1.115 117.744 118.700 0.265 0.000 2.336 224 N HA 0.006 4.566 4.740 -0.299 0.000 0.189 224 N C 0.243 175.847 175.510 0.157 0.000 1.113 224 N CA 0.455 53.659 53.050 0.257 0.000 0.858 224 N CB -0.705 37.905 38.487 0.205 0.000 0.970 224 N HN 0.231 nan 8.380 nan 0.000 0.471 225 D N 1.188 121.651 120.400 0.104 0.000 2.422 225 D HA 0.078 4.538 4.640 -0.299 0.000 0.227 225 D C 1.302 177.552 176.300 -0.083 0.000 1.190 225 D CA -0.578 53.433 54.000 0.019 0.000 0.905 225 D CB 0.064 40.870 40.800 0.010 0.000 1.034 225 D HN 0.349 nan 8.370 nan 0.000 0.507 226 Q N 0.878 120.576 119.800 -0.170 0.000 2.224 226 Q HA -0.177 3.983 4.340 -0.299 0.000 0.203 226 Q C 2.108 178.083 176.000 -0.043 0.000 0.970 226 Q CA 2.042 57.565 55.803 -0.465 0.000 0.865 226 Q CB -0.088 28.266 28.738 -0.639 0.000 0.922 226 Q HN 0.560 nan 8.270 nan 0.000 0.445 227 S N 0.566 116.343 115.700 0.127 0.000 2.382 227 S HA -0.085 4.206 4.470 -0.299 0.000 0.228 227 S C 2.117 176.676 174.600 -0.070 0.000 1.027 227 S CA 0.917 59.261 58.200 0.240 0.000 0.991 227 S CB -0.434 62.964 63.200 0.329 0.000 0.823 227 S HN 0.542 nan 8.310 nan 0.000 0.469 228 A N 0.679 123.362 122.820 -0.229 0.000 1.929 228 A HA 0.127 4.267 4.320 -0.299 0.000 0.216 228 A C 1.902 179.369 177.584 -0.195 0.000 1.176 228 A CA 0.915 52.645 52.037 -0.511 0.000 0.628 228 A CB -1.293 17.448 19.000 -0.432 0.000 0.816 228 A HN 0.759 nan 8.150 nan 0.000 0.444 229 W N -1.204 120.009 121.300 -0.145 0.000 2.338 229 W HA -0.167 4.440 4.660 -0.087 0.000 0.304 229 W C 1.995 178.480 176.519 -0.057 0.000 1.212 229 W CA 0.733 57.947 57.345 -0.217 0.000 1.264 229 W CB -0.539 28.700 29.460 -0.368 0.000 1.142 229 W HN 0.349 nan 8.180 nan 0.000 0.512 230 F N -1.618 118.428 119.950 0.159 0.000 2.134 230 F HA -0.249 4.145 4.527 -0.221 0.000 0.299 230 F C 2.345 178.236 175.800 0.152 0.000 1.097 230 F CA 1.678 59.786 58.000 0.181 0.000 1.264 230 F CB -1.159 37.975 39.000 0.224 0.000 1.001 230 F HN -0.150 nan 8.300 nan 0.000 0.479 231 Y N -0.164 120.176 120.300 0.067 0.000 2.181 231 Y HA -0.303 4.065 4.550 -0.304 0.000 0.288 231 Y C 2.872 178.853 175.900 0.136 0.000 1.146 231 Y CA 2.114 60.215 58.100 0.001 0.000 1.164 231 Y CB -0.884 37.312 38.460 -0.439 0.000 0.982 231 Y HN 0.138 nan 8.280 nan 0.000 0.515 232 H N 0.274 119.372 119.070 0.047 0.000 2.352 232 H HA -0.208 4.155 4.556 -0.322 0.000 0.299 232 H C 2.499 177.844 175.328 0.029 0.000 1.097 232 H CA 1.939 58.006 56.048 0.032 0.000 1.311 232 H CB -0.073 29.795 29.762 0.177 0.000 1.377 232 H HN 0.334 nan 8.280 nan 0.000 0.504 233 R N -0.314 120.243 120.500 0.094 0.000 2.091 233 R HA -0.204 3.957 4.340 -0.299 0.000 0.238 233 R C 2.426 178.733 176.300 0.013 0.000 1.136 233 R CA 2.003 58.118 56.100 0.026 0.000 0.959 233 R CB -0.634 29.728 30.300 0.104 0.000 0.856 233 R HN 0.392 nan 8.270 nan 0.000 0.437 234 W N 1.266 122.500 121.300 -0.110 0.000 2.318 234 W HA -0.230 4.243 4.660 -0.311 0.000 0.313 234 W C 1.554 177.932 176.519 -0.235 0.000 1.221 234 W CA 1.710 58.965 57.345 -0.150 0.000 1.266 234 W CB -0.562 28.800 29.460 -0.163 0.000 1.150 234 W HN 0.092 nan 8.180 nan 0.000 0.496 235 L N -0.052 120.852 121.223 -0.532 0.000 2.042 235 L HA -0.276 3.884 4.340 -0.299 0.000 0.210 235 L C 2.490 179.051 176.870 -0.515 0.000 1.076 235 L CA 1.003 55.430 54.840 -0.688 0.000 0.749 235 L CB -1.195 40.561 42.059 -0.506 0.000 0.893 235 L HN 0.062 nan 8.230 nan 0.000 0.432 236 L N 0.109 121.070 121.223 -0.438 0.000 2.079 236 L HA -0.147 4.014 4.340 -0.299 0.000 0.210 236 L C 2.482 179.204 176.870 -0.246 0.000 1.081 236 L CA 2.076 56.723 54.840 -0.321 0.000 0.752 236 L CB -1.470 40.421 42.059 -0.281 0.000 0.896 236 L HN 0.221 nan 8.230 nan 0.000 0.433 237 G N -1.910 106.745 108.800 -0.241 0.000 2.572 237 G HA2 0.022 3.802 3.960 -0.299 0.000 0.216 237 G HA3 0.022 3.802 3.960 -0.299 0.000 0.216 237 G C 1.155 175.911 174.900 -0.240 0.000 1.133 237 G CA 0.435 45.427 45.100 -0.179 0.000 0.791 237 G HN 0.447 nan 8.290 nan 0.000 0.538 238 A N 0.332 122.911 122.820 -0.402 0.000 2.543 238 A HA 0.592 4.732 4.320 -0.299 0.000 0.258 238 A C 1.245 178.657 177.584 -0.287 0.000 1.391 238 A CA 0.822 52.591 52.037 -0.446 0.000 1.066 238 A CB -1.101 17.405 19.000 -0.824 0.000 0.972 238 A HN 1.619 nan 8.150 nan 0.000 0.560 243 C N 3.442 122.734 119.300 -0.013 0.000 2.125 243 C HA 0.495 4.775 4.460 -0.299 0.000 0.355 243 C C -0.444 174.536 174.990 -0.016 0.000 1.047 243 C CA -0.699 58.311 59.018 -0.013 0.000 1.501 243 C CB -0.053 27.684 27.740 -0.006 0.000 1.783 243 C HN 0.399 nan 8.230 nan 0.000 0.455 244 E N 0.798 120.986 120.200 -0.021 0.000 2.405 244 E HA 0.215 4.386 4.350 -0.299 0.000 0.214 244 E C 0.038 176.624 176.600 -0.024 0.000 1.101 244 E CA -0.014 56.373 56.400 -0.022 0.000 1.254 244 E CB -0.086 29.599 29.700 -0.025 0.000 1.240 244 E HN 0.699 nan 8.360 nan 0.000 0.439 245 L N 2.269 123.479 121.223 -0.021 0.000 2.456 245 L HA 0.092 4.252 4.340 -0.299 0.000 0.277 245 L C 0.730 177.590 176.870 -0.017 0.000 1.124 245 L CA -0.380 54.448 54.840 -0.021 0.000 0.880 245 L CB 0.161 42.212 42.059 -0.013 0.000 1.192 245 L HN 0.256 nan 8.230 nan 0.000 0.463 246 S N 2.235 117.922 115.700 -0.020 0.000 2.572 246 S HA -0.003 4.288 4.470 -0.299 0.000 0.267 246 S C 1.313 175.907 174.600 -0.010 0.000 1.361 246 S CA -0.235 57.955 58.200 -0.016 0.000 1.009 246 S CB 1.362 64.550 63.200 -0.020 0.000 0.888 246 S HN 0.524 nan 8.310 nan 0.000 0.553 247 V N -0.280 119.630 119.914 -0.007 0.000 2.626 247 V HA -0.095 3.845 4.120 -0.299 0.000 0.252 247 V C 2.165 178.258 176.094 -0.001 0.000 1.067 247 V CA 2.186 64.484 62.300 -0.002 0.000 1.081 247 V CB -1.255 30.567 31.823 -0.002 0.000 0.686 247 V HN 1.022 nan 8.190 nan 0.000 0.468 248 E N 0.698 120.895 120.200 -0.005 0.000 2.028 248 E HA -0.264 3.906 4.350 -0.299 0.000 0.191 248 E C 2.334 178.931 176.600 -0.005 0.000 0.988 248 E CA 1.647 58.044 56.400 -0.005 0.000 0.799 248 E CB -0.258 29.437 29.700 -0.008 0.000 0.755 248 E HN 0.703 nan 8.360 nan 0.000 0.447 249 K N 0.184 120.577 120.400 -0.012 0.000 2.057 249 K HA -0.148 3.992 4.320 -0.299 0.000 0.207 249 K C 2.314 178.910 176.600 -0.006 0.000 1.049 249 K CA 1.493 57.771 56.287 -0.016 0.000 0.931 249 K CB -0.296 32.186 32.500 -0.031 0.000 0.714 249 K HN 0.052 nan 8.250 nan 0.000 0.440 250 S N -0.449 115.250 115.700 -0.002 0.000 2.383 250 S HA -0.143 4.148 4.470 -0.299 0.000 0.229 250 S C 1.682 176.293 174.600 0.018 0.000 1.030 250 S CA 2.080 60.286 58.200 0.009 0.000 1.002 250 S CB -0.437 62.770 63.200 0.011 0.000 0.829 250 S HN 0.485 nan 8.310 nan 0.000 0.467 251 T N 1.085 115.648 114.554 0.015 0.000 2.942 251 T HA 0.070 4.240 4.350 -0.299 0.000 0.265 251 T C 1.831 176.545 174.700 0.024 0.000 1.062 251 T CA 1.088 63.200 62.100 0.020 0.000 1.139 251 T CB -0.302 68.575 68.868 0.014 0.000 0.883 251 T HN 0.256 nan 8.240 nan 0.000 0.468 252 V N 1.739 121.666 119.914 0.021 0.000 2.307 252 V HA -0.087 3.853 4.120 -0.299 0.000 0.245 252 V C 2.476 178.597 176.094 0.046 0.000 1.045 252 V CA 1.430 63.748 62.300 0.030 0.000 1.024 252 V CB -0.624 31.212 31.823 0.021 0.000 0.651 252 V HN 0.436 nan 8.190 nan 0.000 0.449 253 L N -0.638 120.606 121.223 0.035 0.000 2.017 253 L HA -0.208 3.953 4.340 -0.299 0.000 0.208 253 L C 2.782 179.670 176.870 0.031 0.000 1.073 253 L CA 1.433 56.296 54.840 0.038 0.000 0.745 253 L CB -0.803 41.260 42.059 0.007 0.000 0.894 253 L HN 0.320 nan 8.230 nan 0.000 0.432 254 Q N -0.428 119.388 119.800 0.026 0.000 2.096 254 Q HA -0.221 3.940 4.340 -0.299 0.000 0.204 254 Q C 2.491 178.512 176.000 0.034 0.000 0.982 254 Q CA 2.043 57.863 55.803 0.027 0.000 0.850 254 Q CB -0.484 28.281 28.738 0.046 0.000 0.901 254 Q HN 0.472 nan 8.270 nan 0.000 0.422 255 S N 0.479 116.204 115.700 0.042 0.000 2.368 255 S HA -0.146 4.144 4.470 -0.299 0.000 0.224 255 S C 1.726 176.374 174.600 0.079 0.000 1.029 255 S CA 0.990 59.218 58.200 0.047 0.000 0.988 255 S CB 0.016 63.240 63.200 0.040 0.000 0.838 255 S HN 0.329 nan 8.310 nan 0.000 0.462 256 E N 0.259 120.526 120.200 0.111 0.000 2.118 256 E HA -0.171 3.999 4.350 -0.299 0.000 0.195 256 E C 2.038 178.738 176.600 0.168 0.000 0.992 256 E CA 1.361 57.874 56.400 0.189 0.000 0.804 256 E CB -0.315 29.509 29.700 0.207 0.000 0.741 256 E HN 0.446 nan 8.360 nan 0.000 0.458 257 L N 1.648 122.913 121.223 0.070 0.000 1.994 257 L HA -0.193 3.967 4.340 -0.299 0.000 0.208 257 L C 2.032 178.913 176.870 0.018 0.000 1.071 257 L CA 1.849 56.685 54.840 -0.006 0.000 0.745 257 L CB -0.292 41.706 42.059 -0.102 0.000 0.892 257 L HN -0.045 nan 8.230 nan 0.000 0.431 258 E N -0.368 119.851 120.200 0.032 0.000 2.106 258 E HA -0.126 4.044 4.350 -0.299 0.000 0.192 258 E C 2.242 178.869 176.600 0.045 0.000 0.984 258 E CA 1.315 57.734 56.400 0.032 0.000 0.806 258 E CB -0.422 29.292 29.700 0.024 0.000 0.750 258 E HN 0.546 nan 8.360 nan 0.000 0.458 259 S N 0.471 116.213 115.700 0.070 0.000 2.399 259 S HA -0.147 4.143 4.470 -0.299 0.000 0.231 259 S C 2.193 176.926 174.600 0.222 0.000 1.022 259 S CA 1.009 59.227 58.200 0.031 0.000 0.983 259 S CB -0.355 62.879 63.200 0.056 0.000 0.803 259 S HN 0.318 nan 8.310 nan 0.000 0.480 260 C N 1.563 121.049 119.300 0.311 0.000 2.467 260 C HA 0.109 4.389 4.460 -0.299 0.000 0.279 260 C C 2.580 177.662 174.990 0.154 0.000 1.347 260 C CA 0.148 59.345 59.018 0.299 0.000 1.748 260 C CB -0.802 27.037 27.740 0.165 0.000 1.977 260 C HN 0.576 nan 8.230 nan 0.000 0.501 261 K N 0.903 121.357 120.400 0.090 0.000 2.057 261 K HA -0.149 3.992 4.320 -0.299 0.000 0.206 261 K C 1.891 178.545 176.600 0.090 0.000 1.050 261 K CA 1.341 57.678 56.287 0.082 0.000 0.935 261 K CB -0.205 32.333 32.500 0.064 0.000 0.715 261 K HN 0.579 nan 8.250 nan 0.000 0.439 262 E N 0.860 121.103 120.200 0.071 0.000 2.038 262 E HA -0.225 3.946 4.350 -0.299 0.000 0.195 262 E C 1.927 178.579 176.600 0.086 0.000 1.000 262 E CA 1.130 57.557 56.400 0.046 0.000 0.803 262 E CB -0.135 29.552 29.700 -0.021 0.000 0.750 262 E HN 0.088 nan 8.360 nan 0.000 0.448 263 L N 1.248 122.565 121.223 0.157 0.000 2.265 263 L HA -0.182 3.978 4.340 -0.299 0.000 0.215 263 L C 2.173 179.150 176.870 0.178 0.000 1.117 263 L CA 1.641 56.623 54.840 0.237 0.000 0.782 263 L CB -0.314 42.027 42.059 0.470 0.000 0.914 263 L HN 0.106 nan 8.230 nan 0.000 0.441 264 Q N -0.384 119.499 119.800 0.139 0.000 2.096 264 Q HA -0.186 3.975 4.340 -0.299 0.000 0.197 264 Q C 2.105 178.158 176.000 0.087 0.000 0.964 264 Q CA 1.774 57.641 55.803 0.107 0.000 0.838 264 Q CB 0.031 28.840 28.738 0.118 0.000 0.906 264 Q HN 0.693 nan 8.270 nan 0.000 0.444 265 E N 1.016 121.265 120.200 0.082 0.000 2.160 265 E HA -0.166 4.004 4.350 -0.299 0.000 0.195 265 E C 1.796 178.433 176.600 0.062 0.000 0.991 265 E CA 1.489 57.926 56.400 0.062 0.000 0.810 265 E CB -0.706 29.025 29.700 0.053 0.000 0.742 265 E HN 0.495 nan 8.360 nan 0.000 0.466 266 L N -0.471 120.800 121.223 0.079 0.000 2.202 266 L HA 0.113 4.273 4.340 -0.299 0.000 0.205 266 L C 0.666 177.589 176.870 0.088 0.000 1.083 266 L CA 0.530 55.419 54.840 0.082 0.000 0.790 266 L CB 0.210 42.327 42.059 0.097 0.000 0.942 266 L HN 0.178 nan 8.230 nan 0.000 0.452 267 E N 0.131 120.391 120.200 0.100 0.000 2.489 267 E HA 0.211 4.381 4.350 -0.299 0.000 0.232 267 E C -2.005 174.634 176.600 0.066 0.000 0.990 267 E CA -1.638 54.818 56.400 0.092 0.000 0.768 267 E CB 1.291 31.066 29.700 0.126 0.000 1.270 267 E HN 0.045 nan 8.360 nan 0.000 0.423 268 P HA -0.072 nan 4.420 nan 0.000 0.223 268 P C 0.765 178.072 177.300 0.012 0.000 1.151 268 P CA 0.905 64.022 63.100 0.028 0.000 0.787 268 P CB 0.471 32.184 31.700 0.021 0.000 0.788 269 E N -1.121 119.090 120.200 0.018 0.000 2.481 269 E HA -0.017 4.153 4.350 -0.299 0.000 0.195 269 E C 0.646 177.239 176.600 -0.012 0.000 1.047 269 E CA -0.062 56.340 56.400 0.003 0.000 0.867 269 E CB -0.332 29.379 29.700 0.018 0.000 0.858 269 E HN 0.208 nan 8.360 nan 0.000 0.513 270 N N 2.164 120.868 118.700 0.006 0.000 2.405 270 N HA -0.040 4.521 4.740 -0.299 0.000 0.260 270 N C 0.749 176.175 175.510 -0.140 0.000 1.152 270 N CA 0.159 53.205 53.050 -0.006 0.000 0.948 270 N CB 0.933 39.463 38.487 0.071 0.000 1.111 270 N HN 0.045 nan 8.380 nan 0.000 0.485 271 K N 3.573 123.805 120.400 -0.280 0.000 2.243 271 K HA 0.030 4.171 4.320 -0.299 0.000 0.201 271 K C 1.300 177.545 176.600 -0.592 0.000 1.051 271 K CA 0.850 56.874 56.287 -0.438 0.000 0.970 271 K CB -0.192 31.988 32.500 -0.532 0.000 0.755 271 K HN 0.455 nan 8.250 nan 0.000 0.465 272 W N 0.922 121.875 121.300 -0.579 0.000 2.436 272 W HA -0.059 4.407 4.660 -0.324 0.000 0.284 272 W C 2.452 178.108 176.519 -1.438 0.000 1.225 272 W CA 0.611 57.313 57.345 -1.072 0.000 1.271 272 W CB -0.694 27.779 29.460 -1.645 0.000 1.114 272 W HN 0.385 nan 8.180 nan 0.000 0.559 273 C N -0.094 118.596 119.300 -1.017 0.000 2.485 273 C HA 0.054 4.334 4.460 -0.299 0.000 0.278 273 C C 2.365 177.097 174.990 -0.429 0.000 1.356 273 C CA 0.282 58.788 59.018 -0.853 0.000 1.747 273 C CB -1.326 26.194 27.740 -0.367 0.000 2.001 273 C HN 0.348 nan 8.230 nan 0.000 0.501 274 L N 0.863 121.899 121.223 -0.311 0.000 2.012 274 L HA -0.149 4.011 4.340 -0.299 0.000 0.210 274 L C 2.988 179.703 176.870 -0.258 0.000 1.073 274 L CA 1.777 56.505 54.840 -0.188 0.000 0.748 274 L CB -0.810 41.192 42.059 -0.095 0.000 0.891 274 L HN 0.427 nan 8.230 nan 0.000 0.431 275 L N -0.618 120.424 121.223 -0.302 0.000 2.083 275 L HA -0.214 3.946 4.340 -0.299 0.000 0.209 275 L C 2.548 179.286 176.870 -0.220 0.000 1.083 275 L CA 1.640 56.331 54.840 -0.249 0.000 0.752 275 L CB -0.315 41.612 42.059 -0.220 0.000 0.899 275 L HN 0.341 nan 8.230 nan 0.000 0.433 276 T N 0.100 114.492 114.554 -0.271 0.000 2.821 276 T HA -0.159 4.011 4.350 -0.299 0.000 0.267 276 T C 1.857 176.467 174.700 -0.150 0.000 1.046 276 T CA 1.345 63.358 62.100 -0.145 0.000 1.139 276 T CB -0.181 68.599 68.868 -0.147 0.000 0.871 276 T HN 0.242 nan 8.240 nan 0.000 0.454 277 I N 0.630 121.043 120.570 -0.261 0.000 2.163 277 I HA -0.177 3.813 4.170 -0.299 0.000 0.243 277 I C 2.200 178.091 176.117 -0.377 0.000 1.085 277 I CA 1.374 62.454 61.300 -0.366 0.000 1.347 277 I CB -0.354 37.267 38.000 -0.631 0.000 1.044 277 I HN 0.206 nan 8.210 nan 0.000 0.408 278 I N 0.217 120.576 120.570 -0.351 0.000 2.208 278 I HA -0.325 3.665 4.170 -0.299 0.000 0.245 278 I C 2.308 178.310 176.117 -0.191 0.000 1.097 278 I CA 1.593 62.726 61.300 -0.279 0.000 1.363 278 I CB -0.249 37.545 38.000 -0.344 0.000 1.051 278 I HN 0.198 nan 8.210 nan 0.000 0.413 279 L N -0.441 120.703 121.223 -0.131 0.000 2.179 279 L HA -0.142 4.018 4.340 -0.299 0.000 0.208 279 L C 2.418 179.213 176.870 -0.126 0.000 1.096 279 L CA 0.783 55.569 54.840 -0.091 0.000 0.779 279 L CB -0.434 41.616 42.059 -0.014 0.000 0.922 279 L HN 0.233 nan 8.230 nan 0.000 0.443 280 L N -0.728 120.422 121.223 -0.123 0.000 1.989 280 L HA -0.258 3.903 4.340 -0.299 0.000 0.211 280 L C 2.706 179.452 176.870 -0.208 0.000 1.071 280 L CA 1.603 56.366 54.840 -0.128 0.000 0.749 280 L CB -0.396 41.603 42.059 -0.099 0.000 0.890 280 L HN 0.281 nan 8.230 nan 0.000 0.431 281 M N -1.268 118.146 119.600 -0.310 0.000 2.117 281 M HA -0.192 4.108 4.480 -0.299 0.000 0.262 281 M C 2.463 178.658 176.300 -0.174 0.000 1.065 281 M CA 1.453 56.520 55.300 -0.388 0.000 1.114 281 M CB -0.477 31.850 32.600 -0.455 0.000 1.361 281 M HN 0.149 nan 8.290 nan 0.000 0.408 282 R N 0.404 120.776 120.500 -0.213 0.000 2.113 282 R HA -0.155 4.006 4.340 -0.299 0.000 0.244 282 R C 2.211 178.416 176.300 -0.158 0.000 1.142 282 R CA 1.967 57.917 56.100 -0.249 0.000 0.953 282 R CB -1.150 28.902 30.300 -0.413 0.000 0.860 282 R HN 0.459 nan 8.270 nan 0.000 0.438 283 A N 0.557 123.294 122.820 -0.139 0.000 2.015 283 A HA -0.054 4.086 4.320 -0.299 0.000 0.219 283 A C 2.333 179.884 177.584 -0.055 0.000 1.163 283 A CA 0.894 52.871 52.037 -0.099 0.000 0.646 283 A CB -0.261 18.678 19.000 -0.102 0.000 0.806 283 A HN 0.161 nan 8.150 nan 0.000 0.448 284 L N -1.495 119.707 121.223 -0.034 0.000 2.056 284 L HA 0.113 4.273 4.340 -0.299 0.000 0.202 284 L C 0.319 177.243 176.870 0.090 0.000 1.086 284 L CA 0.955 55.823 54.840 0.045 0.000 0.758 284 L CB 0.078 42.193 42.059 0.092 0.000 0.912 284 L HN 0.268 nan 8.230 nan 0.000 0.446 285 D N -2.171 118.328 120.400 0.165 0.000 2.318 285 D HA 0.158 4.618 4.640 -0.299 0.000 0.233 285 D C -2.144 174.239 176.300 0.138 0.000 1.348 285 D CA -1.266 52.813 54.000 0.132 0.000 0.983 285 D CB 1.600 42.458 40.800 0.098 0.000 1.416 285 D HN -0.224 nan 8.370 nan 0.000 0.558 286 P HA -0.103 nan 4.420 nan 0.000 0.214 286 P C 1.745 179.075 177.300 0.049 0.000 1.163 286 P CA 1.033 64.141 63.100 0.014 0.000 0.889 286 P CB 0.462 32.145 31.700 -0.029 0.000 0.790 287 L N -2.028 119.216 121.223 0.035 0.000 2.095 287 L HA -0.077 4.083 4.340 -0.299 0.000 0.204 287 L C 2.418 179.291 176.870 0.005 0.000 1.080 287 L CA 0.693 55.545 54.840 0.021 0.000 0.759 287 L CB -1.001 41.072 42.059 0.022 0.000 0.914 287 L HN -0.025 nan 8.230 nan 0.000 0.439 288 L N -0.711 120.493 121.223 -0.031 0.000 2.079 288 L HA -0.216 3.945 4.340 -0.299 0.000 0.210 288 L C 1.695 178.444 176.870 -0.203 0.000 1.081 288 L CA 1.917 56.664 54.840 -0.155 0.000 0.752 288 L CB -0.451 41.442 42.059 -0.277 0.000 0.896 288 L HN 0.135 nan 8.230 nan 0.000 0.433 289 Y N -0.718 119.586 120.300 0.007 0.000 2.571 289 Y HA 0.153 4.532 4.550 -0.285 0.000 0.275 289 Y C 2.072 177.991 175.900 0.032 0.000 1.179 289 Y CA 0.122 58.230 58.100 0.014 0.000 1.242 289 Y CB -0.296 38.159 38.460 -0.008 0.000 1.126 289 Y HN 0.349 nan 8.280 nan 0.000 0.524 290 E N 1.224 121.507 120.200 0.139 0.000 2.118 290 E HA -0.270 3.900 4.350 -0.299 0.000 0.195 290 E C 2.291 178.968 176.600 0.129 0.000 0.992 290 E CA 1.511 57.983 56.400 0.120 0.000 0.804 290 E CB 0.128 29.869 29.700 0.069 0.000 0.741 290 E HN 0.440 nan 8.360 nan 0.000 0.458 291 K N 0.311 120.778 120.400 0.111 0.000 2.103 291 K HA -0.174 3.966 4.320 -0.299 0.000 0.204 291 K C 1.601 178.282 176.600 0.135 0.000 1.052 291 K CA 1.592 57.939 56.287 0.100 0.000 0.945 291 K CB 0.084 32.626 32.500 0.069 0.000 0.722 291 K HN 0.006 nan 8.250 nan 0.000 0.443 292 E N 0.181 120.492 120.200 0.186 0.000 2.158 292 E HA -0.045 4.125 4.350 -0.299 0.000 0.191 292 E C 1.818 178.595 176.600 0.295 0.000 0.982 292 E CA 1.408 57.958 56.400 0.250 0.000 0.823 292 E CB -0.047 29.838 29.700 0.309 0.000 0.766 292 E HN 0.304 nan 8.360 nan 0.000 0.468 293 T N 1.074 115.766 114.554 0.230 0.000 2.708 293 T HA -0.103 4.067 4.350 -0.299 0.000 0.266 293 T C 1.841 176.724 174.700 0.305 0.000 1.037 293 T CA 0.895 63.124 62.100 0.214 0.000 1.146 293 T CB -0.251 68.749 68.868 0.221 0.000 0.865 293 T HN 0.077 nan 8.240 nan 0.000 0.435 294 L N 0.971 122.363 121.223 0.281 0.000 2.012 294 L HA -0.192 3.968 4.340 -0.299 0.000 0.210 294 L C 3.539 180.515 176.870 0.177 0.000 1.073 294 L CA 1.918 56.911 54.840 0.254 0.000 0.748 294 L CB -1.291 40.855 42.059 0.145 0.000 0.891 294 L HN 0.363 nan 8.230 nan 0.000 0.431 295 Q N -0.293 119.568 119.800 0.102 0.000 2.061 295 Q HA -0.284 3.876 4.340 -0.299 0.000 0.204 295 Q C 1.924 177.854 176.000 -0.116 0.000 0.984 295 Q CA 2.275 58.063 55.803 -0.026 0.000 0.846 295 Q CB -1.542 27.145 28.738 -0.085 0.000 0.902 295 Q HN 0.590 nan 8.270 nan 0.000 0.421 296 Y N -1.098 119.202 120.300 -0.000 0.000 2.274 296 Y HA -0.047 4.319 4.550 -0.307 0.000 0.290 296 Y C 2.070 177.902 175.900 -0.115 0.000 1.145 296 Y CA 1.308 59.354 58.100 -0.089 0.000 1.203 296 Y CB -0.083 38.279 38.460 -0.163 0.000 0.984 296 Y HN 0.402 nan 8.280 nan 0.000 0.533 297 F N -0.968 119.033 119.950 0.085 0.000 2.186 297 F HA -0.217 4.164 4.527 -0.244 0.000 0.299 297 F C 2.536 178.322 175.800 -0.023 0.000 1.090 297 F CA 1.470 59.484 58.000 0.023 0.000 1.307 297 F CB -0.737 38.269 39.000 0.010 0.000 1.019 297 F HN -0.155 nan 8.300 nan 0.000 0.489 298 S N -0.951 114.830 115.700 0.135 0.000 2.371 298 S HA -0.140 4.150 4.470 -0.299 0.000 0.224 298 S C 2.108 176.700 174.600 -0.012 0.000 1.029 298 S CA 1.672 59.897 58.200 0.040 0.000 0.978 298 S CB -0.439 62.765 63.200 0.008 0.000 0.833 298 S HN 0.353 nan 8.310 nan 0.000 0.466 299 T N 2.729 117.244 114.554 -0.064 0.000 2.746 299 T HA 0.010 4.180 4.350 -0.299 0.000 0.267 299 T C 1.737 176.407 174.700 -0.050 0.000 1.039 299 T CA 0.822 62.868 62.100 -0.089 0.000 1.142 299 T CB -0.359 68.400 68.868 -0.181 0.000 0.866 299 T HN 0.210 nan 8.240 nan 0.000 0.444 300 L N 0.540 121.747 121.223 -0.027 0.000 2.027 300 L HA -0.096 4.064 4.340 -0.299 0.000 0.206 300 L C 2.574 179.431 176.870 -0.022 0.000 1.074 300 L CA 1.587 56.406 54.840 -0.034 0.000 0.745 300 L CB -0.285 41.750 42.059 -0.040 0.000 0.898 300 L HN 0.239 nan 8.230 nan 0.000 0.433 301 K N -0.418 119.994 120.400 0.020 0.000 2.147 301 K HA -0.152 3.989 4.320 -0.299 0.000 0.205 301 K C 1.985 178.577 176.600 -0.014 0.000 1.049 301 K CA 1.197 57.491 56.287 0.011 0.000 0.936 301 K CB -0.138 32.377 32.500 0.025 0.000 0.722 301 K HN 0.362 nan 8.250 nan 0.000 0.446 302 A N 1.041 123.849 122.820 -0.020 0.000 1.969 302 A HA -0.096 4.044 4.320 -0.299 0.000 0.218 302 A C 2.232 179.795 177.584 -0.035 0.000 1.169 302 A CA 1.469 53.489 52.037 -0.027 0.000 0.635 302 A CB -0.424 18.558 19.000 -0.030 0.000 0.810 302 A HN 0.215 nan 8.150 nan 0.000 0.445 303 V N -1.098 118.788 119.914 -0.047 0.000 2.878 303 V HA 0.077 4.017 4.120 -0.299 0.000 0.250 303 V C 0.429 176.477 176.094 -0.077 0.000 1.075 303 V CA 2.042 64.307 62.300 -0.059 0.000 1.096 303 V CB -0.003 31.779 31.823 -0.069 0.000 0.724 303 V HN 0.394 nan 8.190 nan 0.000 0.467 304 D N 0.278 120.627 120.400 -0.085 0.000 2.749 304 D HA 0.365 4.826 4.640 -0.299 0.000 0.338 304 D C -1.556 174.708 176.300 -0.061 0.000 1.236 304 D CA -1.987 51.951 54.000 -0.103 0.000 0.845 304 D CB 1.145 41.840 40.800 -0.174 0.000 1.080 304 D HN 0.296 nan 8.370 nan 0.000 0.497 305 P HA -0.153 nan 4.420 nan 0.000 0.219 305 P C 1.654 178.943 177.300 -0.019 0.000 1.146 305 P CA 0.770 63.855 63.100 -0.024 0.000 0.808 305 P CB 0.205 31.892 31.700 -0.021 0.000 0.779 306 M N -1.439 118.146 119.600 -0.025 0.000 2.374 306 M HA -0.093 4.207 4.480 -0.299 0.000 0.264 306 M C 1.504 177.799 176.300 -0.008 0.000 1.067 306 M CA 1.386 56.675 55.300 -0.017 0.000 1.103 306 M CB -0.251 32.336 32.600 -0.022 0.000 1.402 306 M HN -0.213 nan 8.290 nan 0.000 0.444 307 R N -0.155 120.339 120.500 -0.010 0.000 2.426 307 R HA 0.280 4.440 4.340 -0.299 0.000 0.263 307 R C 1.601 177.945 176.300 0.073 0.000 0.961 307 R CA 0.173 56.295 56.100 0.037 0.000 1.086 307 R CB -0.731 29.575 30.300 0.010 0.000 1.186 307 R HN 0.251 nan 8.270 nan 0.000 0.537 308 A N 0.484 123.320 122.820 0.027 0.000 1.892 308 A HA -0.219 3.922 4.320 -0.299 0.000 0.218 308 A C 2.202 179.786 177.584 -0.000 0.000 1.188 308 A CA 2.063 54.106 52.037 0.010 0.000 0.631 308 A CB -0.710 18.287 19.000 -0.006 0.000 0.822 308 A HN 0.369 nan 8.150 nan 0.000 0.447 309 A N -1.714 121.114 122.820 0.014 0.000 1.898 309 A HA -0.048 4.092 4.320 -0.299 0.000 0.216 309 A C 2.146 179.728 177.584 -0.002 0.000 1.181 309 A CA 1.633 53.667 52.037 -0.005 0.000 0.620 309 A CB -0.855 18.150 19.000 0.008 0.000 0.819 309 A HN 0.814 nan 8.150 nan 0.000 0.442 310 Y N 0.691 120.959 120.300 -0.053 0.000 2.165 310 Y HA -0.197 4.143 4.550 -0.349 0.000 0.286 310 Y C 1.829 177.685 175.900 -0.073 0.000 1.155 310 Y CA 1.952 60.020 58.100 -0.054 0.000 1.164 310 Y CB -0.361 38.077 38.460 -0.037 0.000 0.978 310 Y HN 0.210 nan 8.280 nan 0.000 0.513 311 L N -0.320 120.779 121.223 -0.206 0.000 2.109 311 L HA -0.159 4.002 4.340 -0.299 0.000 0.207 311 L C 2.093 178.725 176.870 -0.397 0.000 1.086 311 L CA 1.260 55.965 54.840 -0.226 0.000 0.760 311 L CB -0.545 41.563 42.059 0.082 0.000 0.910 311 L HN 0.143 nan 8.230 nan 0.000 0.437 312 D N 0.077 120.293 120.400 -0.306 0.000 2.097 312 D HA -0.176 4.284 4.640 -0.299 0.000 0.195 312 D C 1.802 177.871 176.300 -0.386 0.000 0.989 312 D CA 1.178 54.977 54.000 -0.337 0.000 0.827 312 D CB -0.124 40.557 40.800 -0.198 0.000 0.966 312 D HN 0.218 nan 8.370 nan 0.000 0.456 313 D N 0.011 120.208 120.400 -0.337 0.000 2.117 313 D HA -0.116 4.344 4.640 -0.299 0.000 0.197 313 D C 2.148 178.174 176.300 -0.458 0.000 0.987 313 D CA 0.279 54.087 54.000 -0.319 0.000 0.829 313 D CB -0.350 40.317 40.800 -0.221 0.000 0.961 313 D HN 0.097 nan 8.370 nan 0.000 0.460 314 L N 1.242 122.070 121.223 -0.659 0.000 2.012 314 L HA -0.151 4.009 4.340 -0.299 0.000 0.210 314 L C 2.296 178.571 176.870 -0.992 0.000 1.073 314 L CA 1.656 55.989 54.840 -0.845 0.000 0.748 314 L CB -0.418 41.136 42.059 -0.841 0.000 0.891 314 L HN -0.085 nan 8.230 nan 0.000 0.431 315 R N -1.094 118.800 120.500 -1.011 0.000 2.096 315 R HA -0.134 4.027 4.340 -0.299 0.000 0.235 315 R C 2.129 178.137 176.300 -0.487 0.000 1.127 315 R CA 1.736 57.209 56.100 -1.045 0.000 0.968 315 R CB -0.351 29.040 30.300 -1.516 0.000 0.861 315 R HN 0.423 nan 8.270 nan 0.000 0.440 316 S N 0.911 116.368 115.700 -0.405 0.000 2.382 316 S HA -0.127 4.163 4.470 -0.299 0.000 0.228 316 S C 1.738 176.244 174.600 -0.156 0.000 1.027 316 S CA 1.428 59.491 58.200 -0.228 0.000 0.991 316 S CB -0.146 62.937 63.200 -0.195 0.000 0.823 316 S HN 0.403 nan 8.310 nan 0.000 0.469 317 K N 0.520 120.789 120.400 -0.219 0.000 2.097 317 K HA -0.034 4.106 4.320 -0.299 0.000 0.205 317 K C 1.675 178.329 176.600 0.089 0.000 1.050 317 K CA 1.249 57.473 56.287 -0.105 0.000 0.938 317 K CB -0.236 32.147 32.500 -0.195 0.000 0.718 317 K HN 0.426 nan 8.250 nan 0.000 0.442 318 F N 0.711 120.637 119.950 -0.040 0.000 2.234 318 F HA -0.080 4.248 4.527 -0.331 0.000 0.296 318 F C 2.029 177.824 175.800 -0.008 0.000 1.089 318 F CA 0.076 58.078 58.000 0.004 0.000 1.343 318 F CB 0.040 39.080 39.000 0.067 0.000 1.040 318 F HN -0.045 nan 8.300 nan 0.000 0.498 319 L N -0.281 121.032 121.223 0.150 0.000 2.275 319 L HA -0.189 3.971 4.340 -0.299 0.000 0.215 319 L C 2.214 179.105 176.870 0.035 0.000 1.119 319 L CA 0.376 55.254 54.840 0.064 0.000 0.790 319 L CB -0.288 41.770 42.059 -0.001 0.000 0.919 319 L HN 0.216 nan 8.230 nan 0.000 0.443 320 L N -0.223 121.021 121.223 0.036 0.000 2.049 320 L HA -0.141 4.020 4.340 -0.299 0.000 0.203 320 L C 2.409 179.302 176.870 0.038 0.000 1.074 320 L CA 1.607 56.460 54.840 0.022 0.000 0.749 320 L CB -0.261 41.804 42.059 0.011 0.000 0.907 320 L HN 0.139 nan 8.230 nan 0.000 0.439 321 E N -0.441 119.802 120.200 0.072 0.000 2.097 321 E HA -0.272 3.898 4.350 -0.299 0.000 0.196 321 E C 1.743 178.366 176.600 0.038 0.000 1.000 321 E CA 1.488 57.927 56.400 0.065 0.000 0.804 321 E CB -0.203 29.555 29.700 0.097 0.000 0.740 321 E HN 0.478 nan 8.360 nan 0.000 0.454 322 N N -0.167 118.558 118.700 0.042 0.000 2.381 322 N HA -0.064 4.496 4.740 -0.299 0.000 0.182 322 N C 1.586 177.085 175.510 -0.018 0.000 1.025 322 N CA 0.708 53.766 53.050 0.014 0.000 0.888 322 N CB -0.034 38.470 38.487 0.027 0.000 0.965 322 N HN -0.048 nan 8.380 nan 0.000 0.438 323 S N -0.634 115.060 115.700 -0.011 0.000 2.421 323 S HA 0.074 4.365 4.470 -0.299 0.000 0.224 323 S C 2.064 176.649 174.600 -0.026 0.000 1.035 323 S CA 0.103 58.285 58.200 -0.030 0.000 0.953 323 S CB 0.114 63.302 63.200 -0.021 0.000 0.810 323 S HN 0.038 nan 8.310 nan 0.000 0.497 324 V N 2.384 122.296 119.914 -0.004 0.000 2.343 324 V HA -0.156 3.785 4.120 -0.299 0.000 0.247 324 V C 2.145 178.246 176.094 0.012 0.000 1.051 324 V CA 1.532 63.835 62.300 0.006 0.000 1.036 324 V CB -0.649 31.184 31.823 0.017 0.000 0.654 324 V HN 0.418 nan 8.190 nan 0.000 0.451 325 L N -0.669 120.561 121.223 0.011 0.000 2.131 325 L HA -0.186 3.974 4.340 -0.299 0.000 0.210 325 L C 2.506 179.389 176.870 0.023 0.000 1.092 325 L CA 1.611 56.472 54.840 0.035 0.000 0.759 325 L CB -0.435 41.645 42.059 0.034 0.000 0.903 325 L HN 0.299 nan 8.230 nan 0.000 0.435 326 K N -0.919 119.415 120.400 -0.110 0.000 2.228 326 K HA -0.004 4.136 4.320 -0.299 0.000 0.202 326 K C 1.918 178.401 176.600 -0.195 0.000 1.051 326 K CA 0.756 56.830 56.287 -0.355 0.000 0.960 326 K CB 0.090 32.382 32.500 -0.347 0.000 0.743 326 K HN 0.184 nan 8.250 nan 0.000 0.458 327 M N 0.444 120.014 119.600 -0.051 0.000 2.595 327 M HA -0.049 4.251 4.480 -0.299 0.000 0.248 327 M C 1.924 178.266 176.300 0.070 0.000 1.119 327 M CA 0.991 56.295 55.300 0.007 0.000 1.079 327 M CB -0.104 32.496 32.600 -0.001 0.000 1.472 327 M HN 0.245 nan 8.290 nan 0.000 0.501 328 E N -0.140 120.130 120.200 0.116 0.000 2.481 328 E HA -0.030 4.141 4.350 -0.299 0.000 0.195 328 E C 0.242 176.969 176.600 0.211 0.000 1.047 328 E CA 0.076 56.559 56.400 0.138 0.000 0.867 328 E CB -0.615 29.157 29.700 0.120 0.000 0.858 328 E HN 0.572 nan 8.360 nan 0.000 0.513 329 Y N 0.116 120.414 120.300 -0.003 0.000 2.497 329 Y HA 0.346 4.716 4.550 -0.300 0.000 0.334 329 Y C 1.703 177.601 175.900 -0.004 0.000 1.199 329 Y CA -0.536 57.562 58.100 -0.004 0.000 1.425 329 Y CB 0.757 39.214 38.460 -0.005 0.000 1.291 329 Y HN 0.503 nan 8.280 nan 0.000 0.562 330 A N 0.000 122.849 122.820 0.048 0.000 2.254 330 A HA 0.000 4.140 4.320 -0.299 0.000 0.244 330 A CA 0.000 52.053 52.037 0.027 0.000 0.836 330 A CB 0.000 19.007 19.000 0.012 0.000 0.831 330 A HN 0.000 nan 8.150 nan 0.000 0.486