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 1hku_1_A DATA FIRST_RESID 15 DATA SEQUENCE PRPLVALLDG RDXTVEMPIL KDVATVAFCD AQSTQEIHEK VLNEAVGALM DATA SEQUENCE YHTITLTRED LEKFKALRII VRIGSGFDNI DIKSAGDLGI AVCNVPAASV DATA SEQUENCE EETADSTLCH ILNLYRRTTW LHQALREGTR VQSVEQIREV ASGAARIRGE DATA SEQUENCE TLGIIGLGRV GQAVALRAKA FGFNVLFYDP YLSDGIERAL GLQRVSTLQD DATA SEQUENCE LLFHSDCVTL HCGLNEHNHH LINDFTVKQM RQGAFLVNTA RGGLVDEKAL DATA SEQUENCE AQALKEGRIR GAALDVHESE PFSFSQGPLK DAPNLICTPH AAWYSEQASI DATA SEQUENCE EMREEAAREI RRAITGRIPD SLKNCVNKDH LT 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 15 P HA 0.000 nan 4.420 nan 0.000 0.216 15 P C 0.000 177.305 177.300 0.009 0.000 1.155 15 P CA 0.000 63.105 63.100 0.008 0.000 0.800 15 P CB 0.000 31.706 31.700 0.009 0.000 0.726 16 R N -0.097 120.409 120.500 0.010 0.000 2.255 16 R HA 0.670 5.008 4.340 -0.003 0.000 0.326 16 R C -2.600 173.708 176.300 0.012 0.000 0.986 16 R CA -1.743 54.364 56.100 0.010 0.000 0.847 16 R CB 0.338 30.645 30.300 0.011 0.000 1.111 16 R HN 0.094 nan 8.270 nan 0.000 0.452 17 P HA -0.203 nan 4.420 nan 0.000 0.265 17 P C -0.623 176.687 177.300 0.016 0.000 1.167 17 P CA 0.058 63.165 63.100 0.012 0.000 0.760 17 P CB 0.318 32.022 31.700 0.007 0.000 0.783 18 L N 5.142 126.378 121.223 0.022 0.000 2.305 18 L HA 0.394 4.732 4.340 -0.003 0.000 0.281 18 L C -0.923 175.964 176.870 0.028 0.000 1.085 18 L CA -0.044 54.813 54.840 0.028 0.000 0.813 18 L CB 0.866 42.945 42.059 0.034 0.000 1.157 18 L HN 0.051 nan 8.230 nan 0.000 0.436 19 V N 5.319 125.250 119.914 0.028 0.000 2.531 19 V HA 0.846 4.964 4.120 -0.003 0.000 0.301 19 V C -0.046 176.069 176.094 0.035 0.000 1.034 19 V CA -0.272 62.040 62.300 0.020 0.000 0.865 19 V CB 1.367 33.195 31.823 0.008 0.000 0.995 19 V HN 1.042 nan 8.190 nan 0.000 0.424 20 A N 4.575 127.416 122.820 0.036 0.000 2.342 20 A HA 0.855 5.173 4.320 -0.003 0.000 0.323 20 A C -1.041 176.570 177.584 0.045 0.000 1.125 20 A CA -0.619 51.451 52.037 0.055 0.000 0.785 20 A CB 1.410 20.454 19.000 0.073 0.000 1.221 20 A HN 0.880 nan 8.150 nan 0.000 0.463 21 L N 4.253 125.525 121.223 0.081 0.000 2.268 21 L HA 0.371 4.709 4.340 -0.003 0.000 0.289 21 L C 0.586 177.513 176.870 0.095 0.000 1.064 21 L CA -0.075 54.809 54.840 0.072 0.000 0.824 21 L CB -0.263 41.871 42.059 0.126 0.000 1.202 21 L HN 0.805 nan 8.230 nan 0.000 0.433 22 L N 2.837 124.095 121.223 0.058 0.000 1.925 22 L HA -0.059 4.280 4.340 -0.003 0.000 0.215 22 L C 0.880 177.805 176.870 0.092 0.000 1.082 22 L CA 1.237 56.121 54.840 0.074 0.000 0.764 22 L CB -0.519 41.578 42.059 0.064 0.000 0.887 22 L HN 0.705 nan 8.230 nan 0.000 0.432 23 D N 0.158 120.622 120.400 0.107 0.000 3.134 23 D HA 0.300 4.939 4.640 -0.003 0.000 0.248 23 D C 0.172 176.587 176.300 0.192 0.000 1.273 23 D CA 0.079 54.152 54.000 0.121 0.000 0.904 23 D CB 0.290 41.144 40.800 0.089 0.000 1.089 23 D HN 0.302 nan 8.370 nan 0.000 0.478 24 G N 0.088 109.008 108.800 0.200 0.000 2.623 24 G HA2 0.435 4.393 3.960 -0.003 0.000 0.290 24 G HA3 0.435 4.393 3.960 -0.003 0.000 0.290 24 G C -0.143 174.871 174.900 0.190 0.000 1.437 24 G CA -1.116 44.107 45.100 0.205 0.000 0.798 24 G HN 0.195 nan 8.290 nan 0.000 0.488 25 R N -0.590 119.950 120.500 0.066 0.000 2.549 25 R HA 0.373 4.711 4.340 -0.003 0.000 0.361 25 R C -0.351 175.640 176.300 -0.515 0.000 0.969 25 R CA -0.360 55.658 56.100 -0.137 0.000 1.158 25 R CB 0.764 31.061 30.300 -0.004 0.000 1.456 25 R HN 0.406 nan 8.270 nan 0.000 0.540 29 V N 2.203 122.131 119.914 0.024 0.000 2.667 29 V HA 0.044 4.162 4.120 -0.003 0.000 0.252 29 V C 2.377 178.488 176.094 0.027 0.000 1.065 29 V CA 2.323 64.643 62.300 0.033 0.000 1.083 29 V CB -0.637 31.218 31.823 0.054 0.000 0.692 29 V HN 0.515 nan 8.190 nan 0.000 0.468 30 E N -1.066 119.148 120.200 0.025 0.000 2.318 30 E HA 0.000 4.348 4.350 -0.003 0.000 0.193 30 E C 2.130 178.740 176.600 0.016 0.000 0.998 30 E CA 0.329 56.740 56.400 0.018 0.000 0.859 30 E CB -0.232 29.478 29.700 0.015 0.000 0.812 30 E HN 0.281 nan 8.360 nan 0.000 0.492 31 M N 0.532 120.142 119.600 0.017 0.000 2.073 31 M HA -0.105 4.374 4.480 -0.003 0.000 0.258 31 M C -0.739 175.570 176.300 0.015 0.000 1.070 31 M CA 1.751 57.062 55.300 0.018 0.000 1.103 31 M CB -1.912 30.699 32.600 0.017 0.000 1.321 31 M HN -0.002 nan 8.290 nan 0.000 0.405 32 P HA -0.100 nan 4.420 nan 0.000 0.217 32 P C 1.571 178.877 177.300 0.010 0.000 1.148 32 P CA 1.261 64.368 63.100 0.012 0.000 0.828 32 P CB -0.115 31.592 31.700 0.012 0.000 0.783 33 I N -2.226 118.350 120.570 0.010 0.000 2.852 33 I HA -0.051 4.117 4.170 -0.003 0.000 0.264 33 I C 1.774 177.895 176.117 0.006 0.000 1.179 33 I CA 0.875 62.180 61.300 0.007 0.000 1.480 33 I CB -0.115 37.889 38.000 0.006 0.000 1.111 33 I HN -0.132 nan 8.210 nan 0.000 0.441 34 L N -0.095 121.133 121.223 0.009 0.000 2.616 34 L HA 0.112 4.451 4.340 -0.003 0.000 0.229 34 L C 2.179 179.057 176.870 0.013 0.000 1.110 34 L CA 0.078 54.923 54.840 0.009 0.000 0.884 34 L CB -0.239 41.827 42.059 0.011 0.000 1.115 34 L HN 0.095 nan 8.230 nan 0.000 0.481 35 K N 1.546 121.954 120.400 0.014 0.000 2.032 35 K HA -0.270 4.048 4.320 -0.003 0.000 0.218 35 K C 1.544 178.152 176.600 0.014 0.000 1.054 35 K CA 2.472 58.769 56.287 0.016 0.000 0.941 35 K CB -0.052 32.456 32.500 0.015 0.000 0.720 35 K HN 0.435 nan 8.250 nan 0.000 0.449 36 D N -0.207 120.200 120.400 0.011 0.000 2.340 36 D HA -0.076 4.562 4.640 -0.003 0.000 0.220 36 D C 1.384 177.689 176.300 0.008 0.000 1.039 36 D CA 0.894 54.899 54.000 0.009 0.000 0.866 36 D CB 0.384 41.188 40.800 0.007 0.000 0.913 36 D HN 0.276 nan 8.370 nan 0.000 0.523 37 V N -4.182 115.736 119.914 0.008 0.000 3.432 37 V HA 0.738 4.856 4.120 -0.003 0.000 0.298 37 V C 0.509 176.607 176.094 0.007 0.000 1.464 37 V CA 0.117 62.421 62.300 0.006 0.000 1.046 37 V CB 0.069 31.893 31.823 0.002 0.000 0.887 37 V HN 0.338 nan 8.190 nan 0.000 0.441 38 A N -0.404 122.423 122.820 0.011 0.000 2.609 38 A HA 0.764 5.082 4.320 -0.003 0.000 0.291 38 A C -0.422 177.174 177.584 0.020 0.000 1.096 38 A CA -0.264 51.781 52.037 0.014 0.000 0.684 38 A CB 1.336 20.342 19.000 0.011 0.000 1.282 38 A HN 0.148 nan 8.150 nan 0.000 0.412 39 T N 1.684 116.252 114.554 0.024 0.000 2.781 39 T HA 0.482 4.831 4.350 -0.003 0.000 0.305 39 T C -0.003 174.722 174.700 0.041 0.000 1.001 39 T CA -0.187 61.931 62.100 0.031 0.000 0.950 39 T CB 0.406 69.290 68.868 0.027 0.000 0.955 39 T HN 0.555 nan 8.240 nan 0.000 0.471 40 V N 2.760 122.706 119.914 0.053 0.000 2.775 40 V HA 0.757 4.875 4.120 -0.003 0.000 0.299 40 V C 0.495 176.654 176.094 0.108 0.000 1.062 40 V CA -0.395 61.951 62.300 0.076 0.000 1.063 40 V CB 0.860 32.731 31.823 0.080 0.000 0.994 40 V HN 1.090 nan 8.190 nan 0.000 0.483 41 A N 3.869 126.773 122.820 0.139 0.000 2.608 41 A HA 0.915 5.233 4.320 -0.003 0.000 0.292 41 A C -1.313 176.413 177.584 0.237 0.000 1.066 41 A CA -0.596 51.529 52.037 0.147 0.000 0.676 41 A CB 1.692 20.706 19.000 0.024 0.000 1.277 41 A HN 1.165 nan 8.150 nan 0.000 0.413 42 F N -1.767 118.185 119.950 0.003 0.000 2.599 42 F HA 0.679 5.203 4.527 -0.004 0.000 0.311 42 F C 0.137 175.917 175.800 -0.034 0.000 1.076 42 F CA -1.143 56.857 58.000 -0.001 0.000 0.937 42 F CB 1.005 40.013 39.000 0.013 0.000 1.282 42 F HN 0.395 nan 8.300 nan 0.000 0.460 43 C N -0.254 119.052 119.300 0.009 0.000 3.097 43 C HA 0.198 4.656 4.460 -0.003 0.000 0.335 43 C C 0.665 175.637 174.990 -0.031 0.000 1.283 43 C CA 0.561 59.498 59.018 -0.134 0.000 1.778 43 C CB -0.955 26.722 27.740 -0.106 0.000 2.365 43 C HN 1.116 nan 8.230 nan 0.000 0.627 44 D N 1.319 121.796 120.400 0.129 0.000 2.737 44 D HA -0.159 4.479 4.640 -0.003 0.000 0.233 44 D C 0.253 176.583 176.300 0.049 0.000 1.155 44 D CA 0.786 54.863 54.000 0.127 0.000 0.667 44 D CB -0.725 40.181 40.800 0.176 0.000 1.060 44 D HN 0.637 nan 8.370 nan 0.000 0.427 45 A N 0.100 122.937 122.820 0.029 0.000 2.401 45 A HA 0.390 4.708 4.320 -0.003 0.000 0.259 45 A C 1.026 178.624 177.584 0.024 0.000 1.103 45 A CA -0.077 51.968 52.037 0.013 0.000 0.789 45 A CB 0.721 19.726 19.000 0.008 0.000 1.035 45 A HN 0.410 nan 8.150 nan 0.000 0.491 46 Q N 0.261 120.072 119.800 0.018 0.000 2.247 46 Q HA 0.180 4.518 4.340 -0.003 0.000 0.204 46 Q C -0.166 175.845 176.000 0.019 0.000 0.872 46 Q CA 0.528 56.340 55.803 0.015 0.000 0.951 46 Q CB 0.310 29.054 28.738 0.011 0.000 1.099 46 Q HN 0.934 nan 8.270 nan 0.000 0.501 47 S N -2.640 113.074 115.700 0.023 0.000 2.578 47 S HA 0.087 4.555 4.470 -0.003 0.000 0.272 47 S C 0.609 175.228 174.600 0.032 0.000 1.145 47 S CA -0.255 57.961 58.200 0.027 0.000 0.835 47 S CB 0.847 64.061 63.200 0.022 0.000 1.104 47 S HN 0.141 nan 8.310 nan 0.000 0.458 48 T N -0.955 113.622 114.554 0.038 0.000 2.929 48 T HA -0.088 4.260 4.350 -0.003 0.000 0.271 48 T C 1.460 176.171 174.700 0.018 0.000 1.085 48 T CA 1.599 63.725 62.100 0.043 0.000 1.125 48 T CB -0.495 68.406 68.868 0.055 0.000 0.874 48 T HN 0.552 nan 8.240 nan 0.000 0.494 49 Q N 1.069 120.878 119.800 0.016 0.000 2.369 49 Q HA 0.114 4.453 4.340 -0.003 0.000 0.206 49 Q C 1.990 178.005 176.000 0.025 0.000 0.963 49 Q CA 0.958 56.767 55.803 0.010 0.000 0.894 49 Q CB -0.229 28.515 28.738 0.010 0.000 0.965 49 Q HN 0.721 nan 8.270 nan 0.000 0.475 50 E N -0.870 119.346 120.200 0.028 0.000 2.481 50 E HA 0.056 4.404 4.350 -0.003 0.000 0.195 50 E C -0.480 176.133 176.600 0.022 0.000 1.047 50 E CA -0.166 56.255 56.400 0.035 0.000 0.867 50 E CB 0.298 30.007 29.700 0.015 0.000 0.858 50 E HN 0.309 nan 8.360 nan 0.000 0.513 51 I N 1.232 121.813 120.570 0.018 0.000 2.441 51 I HA 0.055 4.223 4.170 -0.003 0.000 0.287 51 I C 0.381 176.547 176.117 0.081 0.000 1.049 51 I CA -0.142 61.155 61.300 -0.005 0.000 1.381 51 I CB 0.660 38.654 38.000 -0.009 0.000 1.409 51 I HN 0.073 nan 8.210 nan 0.000 0.523 52 H N 3.981 123.016 119.070 -0.058 0.000 2.629 52 H HA 0.010 4.564 4.556 -0.003 0.000 0.357 52 H C 0.682 175.960 175.328 -0.084 0.000 1.121 52 H CA -0.558 55.449 56.048 -0.067 0.000 1.406 52 H CB 1.406 31.130 29.762 -0.063 0.000 1.456 52 H HN 0.575 nan 8.280 nan 0.000 0.579 53 E N 2.360 122.575 120.200 0.025 0.000 2.070 53 E HA -0.231 4.117 4.350 -0.003 0.000 0.197 53 E C 1.948 178.532 176.600 -0.028 0.000 1.004 53 E CA 1.588 57.964 56.400 -0.039 0.000 0.805 53 E CB 0.017 29.682 29.700 -0.058 0.000 0.744 53 E HN 0.544 nan 8.360 nan 0.000 0.451 54 K N -0.452 119.949 120.400 0.002 0.000 2.160 54 K HA -0.150 4.169 4.320 -0.003 0.000 0.206 54 K C 1.891 178.501 176.600 0.018 0.000 1.047 54 K CA 1.409 57.700 56.287 0.008 0.000 0.930 54 K CB -0.009 32.501 32.500 0.017 0.000 0.720 54 K HN 0.075 nan 8.250 nan 0.000 0.450 55 V N 1.494 121.423 119.914 0.026 0.000 2.283 55 V HA -0.232 3.886 4.120 -0.003 0.000 0.243 55 V C 2.219 178.340 176.094 0.046 0.000 1.039 55 V CA 1.514 63.848 62.300 0.056 0.000 1.016 55 V CB -0.381 31.483 31.823 0.069 0.000 0.650 55 V HN 0.303 nan 8.190 nan 0.000 0.449 56 L N 0.267 121.416 121.223 -0.124 0.000 2.191 56 L HA -0.184 4.154 4.340 -0.003 0.000 0.212 56 L C 2.098 178.914 176.870 -0.090 0.000 1.103 56 L CA 1.873 56.518 54.840 -0.326 0.000 0.769 56 L CB -0.837 40.958 42.059 -0.440 0.000 0.908 56 L HN 0.468 nan 8.230 nan 0.000 0.438 57 N N -0.483 118.196 118.700 -0.035 0.000 2.305 57 N HA -0.087 4.652 4.740 -0.003 0.000 0.179 57 N C 1.368 176.898 175.510 0.033 0.000 1.019 57 N CA 0.761 53.810 53.050 -0.002 0.000 0.869 57 N CB 0.224 38.704 38.487 -0.013 0.000 1.000 57 N HN 0.395 nan 8.380 nan 0.000 0.431 58 E N 0.447 120.673 120.200 0.045 0.000 2.465 58 E HA 0.233 4.581 4.350 -0.003 0.000 0.209 58 E C -0.106 176.535 176.600 0.068 0.000 0.951 58 E CA -0.329 56.101 56.400 0.049 0.000 0.997 58 E CB 0.641 30.360 29.700 0.032 0.000 1.025 58 E HN 0.178 nan 8.360 nan 0.000 0.500 59 A N 1.533 124.418 122.820 0.107 0.000 2.545 59 A HA 0.055 4.373 4.320 -0.003 0.000 0.253 59 A C 1.178 178.813 177.584 0.084 0.000 1.074 59 A CA 0.104 52.209 52.037 0.113 0.000 0.760 59 A CB 0.283 19.399 19.000 0.193 0.000 1.005 59 A HN 0.076 nan 8.150 nan 0.000 0.506 60 V N 3.159 123.096 119.914 0.037 0.000 2.685 60 V HA 0.204 4.322 4.120 -0.003 0.000 0.244 60 V C 1.494 177.574 176.094 -0.024 0.000 1.054 60 V CA 1.628 63.934 62.300 0.010 0.000 1.076 60 V CB -0.305 31.522 31.823 0.007 0.000 0.725 60 V HN 1.013 nan 8.190 nan 0.000 0.467 61 G N -1.062 107.722 108.800 -0.026 0.000 2.569 61 G HA2 0.757 4.715 3.960 -0.003 0.000 0.300 61 G HA3 0.757 4.715 3.960 -0.003 0.000 0.300 61 G C -1.356 173.504 174.900 -0.067 0.000 1.269 61 G CA 0.001 45.067 45.100 -0.057 0.000 0.959 61 G HN 0.483 nan 8.290 nan 0.000 0.478 62 A N 0.078 122.836 122.820 -0.104 0.000 2.520 62 A HA 0.785 5.103 4.320 -0.003 0.000 0.298 62 A C -1.322 176.196 177.584 -0.109 0.000 1.051 62 A CA -0.493 51.481 52.037 -0.105 0.000 0.690 62 A CB 1.401 20.288 19.000 -0.188 0.000 1.281 62 A HN 0.692 nan 8.150 nan 0.000 0.402 63 L N 2.605 123.769 121.223 -0.098 0.000 2.362 63 L HA 0.816 5.154 4.340 -0.003 0.000 0.275 63 L C -0.155 176.606 176.870 -0.182 0.000 0.998 63 L CA -0.350 54.401 54.840 -0.147 0.000 0.820 63 L CB 1.870 43.843 42.059 -0.144 0.000 1.270 63 L HN 0.958 nan 8.230 nan 0.000 0.415 64 M N 0.484 119.938 119.600 -0.242 0.000 2.575 64 M HA 0.580 5.058 4.480 -0.003 0.000 0.284 64 M C -1.607 174.496 176.300 -0.328 0.000 1.253 64 M CA -0.708 54.458 55.300 -0.223 0.000 0.861 64 M CB 2.343 34.894 32.600 -0.081 0.000 1.733 64 M HN 0.242 nan 8.290 nan 0.000 0.462 65 Y N -0.100 120.184 120.300 -0.027 0.000 2.865 65 Y HA 0.385 4.934 4.550 -0.002 0.000 0.404 65 Y C 1.918 177.819 175.900 0.002 0.000 1.281 65 Y CA 0.411 58.491 58.100 -0.033 0.000 1.502 65 Y CB 0.047 38.456 38.460 -0.085 0.000 1.563 65 Y HN 0.801 nan 8.280 nan 0.000 0.763 66 H N -2.155 116.979 119.070 0.107 0.000 2.755 66 H HA 0.152 4.706 4.556 -0.003 0.000 0.273 66 H C 1.138 176.496 175.328 0.051 0.000 1.055 66 H CA 0.954 57.024 56.048 0.036 0.000 1.191 66 H CB -0.731 29.017 29.762 -0.022 0.000 1.536 66 H HN 0.603 nan 8.280 nan 0.000 0.529 67 T N -0.981 113.394 114.554 -0.298 0.000 3.160 67 T HA 0.172 4.520 4.350 -0.003 0.000 0.257 67 T C 0.800 175.478 174.700 -0.037 0.000 1.147 67 T CA -0.008 61.976 62.100 -0.192 0.000 1.064 67 T CB -0.127 68.610 68.868 -0.219 0.000 0.949 67 T HN 0.354 nan 8.240 nan 0.000 0.526 68 I N 0.984 121.558 120.570 0.006 0.000 2.647 68 I HA 0.451 4.619 4.170 -0.003 0.000 0.295 68 I C -1.126 175.020 176.117 0.048 0.000 1.078 68 I CA -0.731 60.589 61.300 0.033 0.000 1.048 68 I CB 2.311 40.335 38.000 0.041 0.000 1.239 68 I HN -0.026 nan 8.210 nan 0.000 0.421 69 T N 7.420 122.003 114.554 0.049 0.000 2.929 69 T HA 0.560 4.908 4.350 -0.003 0.000 0.284 69 T C -0.481 174.250 174.700 0.052 0.000 1.014 69 T CA -0.477 61.653 62.100 0.051 0.000 1.051 69 T CB 1.308 70.204 68.868 0.046 0.000 1.028 69 T HN 0.355 nan 8.240 nan 0.000 0.485 70 L N 3.389 124.641 121.223 0.048 0.000 2.377 70 L HA 0.388 4.726 4.340 -0.003 0.000 0.270 70 L C 0.899 177.792 176.870 0.039 0.000 0.991 70 L CA -0.855 54.017 54.840 0.054 0.000 0.851 70 L CB 1.441 43.526 42.059 0.043 0.000 1.218 70 L HN 0.800 nan 8.230 nan 0.000 0.420 71 T N -1.734 112.844 114.554 0.040 0.000 2.810 71 T HA 0.259 4.607 4.350 -0.003 0.000 0.277 71 T C 1.141 175.857 174.700 0.027 0.000 0.973 71 T CA -0.513 61.601 62.100 0.023 0.000 0.949 71 T CB 1.647 70.525 68.868 0.017 0.000 1.075 71 T HN 0.573 nan 8.240 nan 0.000 0.537 72 R N 0.218 120.724 120.500 0.011 0.000 2.083 72 R HA -0.141 4.197 4.340 -0.003 0.000 0.237 72 R C 2.155 178.473 176.300 0.030 0.000 1.137 72 R CA 1.928 58.036 56.100 0.013 0.000 0.951 72 R CB -0.458 29.841 30.300 -0.002 0.000 0.851 72 R HN 0.780 nan 8.270 nan 0.000 0.434 73 E N 0.770 120.985 120.200 0.024 0.000 2.070 73 E HA -0.202 4.146 4.350 -0.003 0.000 0.197 73 E C 1.693 178.319 176.600 0.043 0.000 1.004 73 E CA 1.723 58.138 56.400 0.024 0.000 0.805 73 E CB -0.276 29.432 29.700 0.013 0.000 0.744 73 E HN 0.406 nan 8.360 nan 0.000 0.451 74 D N 0.240 120.677 120.400 0.062 0.000 2.092 74 D HA -0.150 4.488 4.640 -0.003 0.000 0.193 74 D C 2.112 178.540 176.300 0.213 0.000 0.994 74 D CA 0.959 55.023 54.000 0.107 0.000 0.828 74 D CB -0.296 40.579 40.800 0.124 0.000 0.963 74 D HN 0.166 nan 8.370 nan 0.000 0.450 75 L N 0.993 122.336 121.223 0.201 0.000 2.042 75 L HA -0.168 4.171 4.340 -0.003 0.000 0.210 75 L C 2.299 179.325 176.870 0.260 0.000 1.076 75 L CA 1.175 56.167 54.840 0.254 0.000 0.749 75 L CB -0.427 41.684 42.059 0.087 0.000 0.893 75 L HN -0.005 nan 8.230 nan 0.000 0.432 76 E N 0.113 120.392 120.200 0.133 0.000 2.333 76 E HA -0.205 4.143 4.350 -0.003 0.000 0.198 76 E C 1.794 178.436 176.600 0.069 0.000 1.007 76 E CA 0.715 57.168 56.400 0.087 0.000 0.845 76 E CB -0.014 29.712 29.700 0.043 0.000 0.766 76 E HN 0.450 nan 8.360 nan 0.000 0.507 77 K N 0.134 120.557 120.400 0.039 0.000 2.486 77 K HA 0.018 4.336 4.320 -0.003 0.000 0.194 77 K C -0.127 176.349 176.600 -0.207 0.000 1.033 77 K CA 0.217 56.441 56.287 -0.105 0.000 1.004 77 K CB 0.142 32.522 32.500 -0.200 0.000 0.798 77 K HN 0.000 nan 8.250 nan 0.000 0.495 78 F N 1.027 120.975 119.950 -0.003 0.000 2.404 78 F HA 0.167 4.692 4.527 -0.003 0.000 0.345 78 F C 1.232 177.030 175.800 -0.004 0.000 1.110 78 F CA -0.367 57.631 58.000 -0.003 0.000 1.130 78 F CB 1.331 40.328 39.000 -0.005 0.000 1.129 78 F HN -0.268 nan 8.300 nan 0.000 0.500 79 K N 1.833 122.313 120.400 0.133 0.000 2.354 79 K HA 0.328 4.646 4.320 -0.003 0.000 0.194 79 K C 0.996 177.644 176.600 0.081 0.000 1.038 79 K CA 0.552 56.887 56.287 0.080 0.000 1.052 79 K CB 0.609 33.129 32.500 0.034 0.000 0.861 79 K HN 0.649 nan 8.250 nan 0.000 0.535 80 A N 0.482 123.369 122.820 0.111 0.000 2.653 80 A HA 0.153 4.471 4.320 -0.003 0.000 0.248 80 A C -0.051 177.570 177.584 0.061 0.000 1.211 80 A CA -0.409 51.672 52.037 0.072 0.000 0.991 80 A CB 0.372 19.408 19.000 0.059 0.000 1.252 80 A HN 0.124 nan 8.150 nan 0.000 0.593 81 L N 1.262 122.539 121.223 0.090 0.000 2.628 81 L HA 0.152 4.490 4.340 -0.003 0.000 0.274 81 L C 1.082 177.926 176.870 -0.043 0.000 1.209 81 L CA 0.903 55.731 54.840 -0.019 0.000 0.930 81 L CB -0.054 41.900 42.059 -0.176 0.000 1.183 81 L HN 0.350 nan 8.230 nan 0.000 0.492 82 R N 4.739 125.206 120.500 -0.055 0.000 2.344 82 R HA 0.438 4.776 4.340 -0.003 0.000 0.209 82 R C -0.299 175.959 176.300 -0.071 0.000 0.886 82 R CA -0.056 56.015 56.100 -0.049 0.000 1.040 82 R CB 0.735 31.017 30.300 -0.030 0.000 1.114 82 R HN 0.652 nan 8.270 nan 0.000 0.547 83 I N 0.420 120.932 120.570 -0.097 0.000 2.785 83 I HA 0.344 4.512 4.170 -0.003 0.000 0.293 83 I C -1.854 174.179 176.117 -0.139 0.000 1.446 83 I CA -0.826 60.410 61.300 -0.106 0.000 1.028 83 I CB 2.223 40.175 38.000 -0.081 0.000 1.349 83 I HN -0.104 nan 8.210 nan 0.000 0.438 84 I N 7.554 128.038 120.570 -0.143 0.000 2.439 84 I HA 0.389 4.557 4.170 -0.003 0.000 0.285 84 I C -0.920 175.121 176.117 -0.126 0.000 1.021 84 I CA -0.858 60.349 61.300 -0.155 0.000 1.091 84 I CB 1.910 39.806 38.000 -0.173 0.000 1.242 84 I HN 0.162 nan 8.210 nan 0.000 0.439 85 V N 6.386 126.228 119.914 -0.120 0.000 2.347 85 V HA 0.399 4.517 4.120 -0.003 0.000 0.280 85 V C 0.352 176.373 176.094 -0.121 0.000 1.021 85 V CA -0.750 61.483 62.300 -0.111 0.000 0.847 85 V CB 1.508 33.272 31.823 -0.099 0.000 0.990 85 V HN 0.569 nan 8.190 nan 0.000 0.444 86 R N 4.423 124.866 120.500 -0.094 0.000 2.347 86 R HA 0.371 4.709 4.340 -0.003 0.000 0.304 86 R C -0.181 176.052 176.300 -0.111 0.000 1.072 86 R CA -0.282 55.769 56.100 -0.082 0.000 0.980 86 R CB 0.706 31.015 30.300 0.015 0.000 0.986 86 R HN 0.656 nan 8.270 nan 0.000 0.448 87 I N 4.252 124.697 120.570 -0.208 0.000 2.204 87 I HA 0.227 4.395 4.170 -0.003 0.000 0.291 87 I C 0.963 177.010 176.117 -0.117 0.000 1.153 87 I CA 0.154 61.331 61.300 -0.206 0.000 1.546 87 I CB 0.140 37.873 38.000 -0.444 0.000 1.490 87 I HN 0.702 nan 8.210 nan 0.000 0.697 88 G N 1.756 110.510 108.800 -0.077 0.000 2.327 88 G HA2 0.021 3.980 3.960 -0.003 0.000 0.291 88 G HA3 0.021 3.980 3.960 -0.003 0.000 0.291 88 G C -0.100 174.787 174.900 -0.021 0.000 1.290 88 G CA 0.137 45.178 45.100 -0.098 0.000 0.857 88 G HN 0.176 nan 8.290 nan 0.000 0.520 89 S N -1.197 114.486 115.700 -0.028 0.000 2.327 89 S HA 0.316 4.784 4.470 -0.003 0.000 0.213 89 S C 1.603 176.235 174.600 0.052 0.000 1.032 89 S CA 1.649 59.868 58.200 0.032 0.000 0.960 89 S CB -0.936 62.273 63.200 0.014 0.000 0.900 89 S HN 1.788 nan 8.310 nan 0.000 0.469 90 G N 1.048 109.819 108.800 -0.047 0.000 2.441 90 G HA2 0.393 4.352 3.960 -0.003 0.000 0.243 90 G HA3 0.393 4.352 3.960 -0.003 0.000 0.243 90 G C -0.270 174.592 174.900 -0.062 0.000 1.281 90 G CA -0.290 44.707 45.100 -0.171 0.000 0.854 90 G HN 0.604 nan 8.290 nan 0.000 0.560 91 F N -0.149 119.799 119.950 -0.003 0.000 2.733 91 F HA 0.263 4.789 4.527 -0.001 0.000 0.380 91 F C 0.916 176.716 175.800 0.000 0.000 1.324 91 F CA -1.087 56.909 58.000 -0.007 0.000 1.178 91 F CB 0.248 39.236 39.000 -0.021 0.000 1.093 91 F HN 0.417 nan 8.300 nan 0.000 0.512 92 D N -0.003 120.331 120.400 -0.111 0.000 2.347 92 D HA -0.152 4.487 4.640 -0.003 0.000 0.213 92 D C 0.854 177.171 176.300 0.029 0.000 0.985 92 D CA 0.666 54.634 54.000 -0.054 0.000 0.879 92 D CB -0.304 40.443 40.800 -0.088 0.000 0.919 92 D HN 0.480 nan 8.370 nan 0.000 0.526 93 N N 1.081 119.815 118.700 0.058 0.000 2.398 93 N HA 0.004 4.742 4.740 -0.003 0.000 0.188 93 N C 0.393 175.941 175.510 0.064 0.000 1.122 93 N CA -0.026 53.064 53.050 0.067 0.000 0.866 93 N CB 0.350 38.889 38.487 0.088 0.000 0.970 93 N HN 0.293 nan 8.380 nan 0.000 0.462 94 I N 0.524 121.142 120.570 0.080 0.000 2.465 94 I HA 0.097 4.265 4.170 -0.003 0.000 0.291 94 I C -0.460 175.688 176.117 0.052 0.000 1.014 94 I CA -0.873 60.463 61.300 0.061 0.000 1.093 94 I CB 2.091 40.130 38.000 0.065 0.000 1.267 94 I HN -0.178 nan 8.210 nan 0.000 0.431 95 D N 7.275 127.682 120.400 0.013 0.000 2.545 95 D HA 0.103 4.741 4.640 -0.003 0.000 0.227 95 D C 1.471 177.743 176.300 -0.046 0.000 1.150 95 D CA -0.124 53.866 54.000 -0.016 0.000 1.046 95 D CB 0.434 41.216 40.800 -0.030 0.000 1.098 95 D HN 0.544 nan 8.370 nan 0.000 0.502 96 I N 0.056 120.612 120.570 -0.024 0.000 2.236 96 I HA -0.324 3.844 4.170 -0.003 0.000 0.249 96 I C 1.816 177.827 176.117 -0.176 0.000 1.102 96 I CA 0.879 62.142 61.300 -0.063 0.000 1.365 96 I CB -0.291 37.703 38.000 -0.010 0.000 1.051 96 I HN 0.038 nan 8.210 nan 0.000 0.420 97 K N 1.630 121.835 120.400 -0.324 0.000 1.985 97 K HA -0.093 4.226 4.320 -0.003 0.000 0.210 97 K C 2.395 178.810 176.600 -0.308 0.000 1.047 97 K CA 1.992 57.880 56.287 -0.664 0.000 0.932 97 K CB -0.386 31.769 32.500 -0.574 0.000 0.716 97 K HN 0.324 nan 8.250 nan 0.000 0.439 98 S N 1.255 116.853 115.700 -0.169 0.000 2.359 98 S HA -0.185 4.283 4.470 -0.003 0.000 0.224 98 S C 2.240 176.805 174.600 -0.057 0.000 1.035 98 S CA 1.354 59.504 58.200 -0.083 0.000 1.018 98 S CB -0.407 62.763 63.200 -0.050 0.000 0.876 98 S HN 0.458 nan 8.310 nan 0.000 0.448 99 A N 1.540 124.323 122.820 -0.063 0.000 1.948 99 A HA -0.029 4.290 4.320 -0.003 0.000 0.220 99 A C 2.322 179.883 177.584 -0.038 0.000 1.177 99 A CA 1.920 53.926 52.037 -0.052 0.000 0.636 99 A CB -1.475 17.484 19.000 -0.069 0.000 0.815 99 A HN 0.537 nan 8.150 nan 0.000 0.449 100 G N -0.305 108.475 108.800 -0.033 0.000 2.404 100 G HA2 -0.220 3.738 3.960 -0.003 0.000 0.215 100 G HA3 -0.220 3.738 3.960 -0.003 0.000 0.215 100 G C 1.134 176.053 174.900 0.032 0.000 1.174 100 G CA 1.120 46.235 45.100 0.025 0.000 0.780 100 G HN 0.472 nan 8.290 nan 0.000 0.537 101 D N 0.629 121.043 120.400 0.022 0.000 2.182 101 D HA -0.062 4.576 4.640 -0.003 0.000 0.201 101 D C 2.287 178.596 176.300 0.014 0.000 0.986 101 D CA 0.493 54.509 54.000 0.026 0.000 0.847 101 D CB -0.197 40.613 40.800 0.017 0.000 0.942 101 D HN 0.281 nan 8.370 nan 0.000 0.467 102 L N -0.036 121.190 121.223 0.005 0.000 2.675 102 L HA 0.121 4.459 4.340 -0.003 0.000 0.239 102 L C 1.165 178.037 176.870 0.004 0.000 1.151 102 L CA 0.145 54.990 54.840 0.008 0.000 0.905 102 L CB -0.432 41.634 42.059 0.012 0.000 1.057 102 L HN 0.075 nan 8.230 nan 0.000 0.435 103 G N 1.291 110.092 108.800 0.002 0.000 2.221 103 G HA2 -0.290 3.668 3.960 -0.003 0.000 0.265 103 G HA3 -0.290 3.668 3.960 -0.003 0.000 0.265 103 G C 0.040 174.929 174.900 -0.019 0.000 1.041 103 G CA -0.041 45.056 45.100 -0.004 0.000 0.807 103 G HN 0.376 nan 8.290 nan 0.000 0.502 104 I N 0.852 121.404 120.570 -0.030 0.000 2.382 104 I HA 0.553 4.721 4.170 -0.003 0.000 0.285 104 I C 0.766 176.845 176.117 -0.063 0.000 1.007 104 I CA -0.742 60.523 61.300 -0.057 0.000 1.142 104 I CB 1.632 39.584 38.000 -0.081 0.000 1.289 104 I HN 0.286 nan 8.210 nan 0.000 0.453 105 A N 6.778 129.558 122.820 -0.067 0.000 2.401 105 A HA 0.579 4.897 4.320 -0.003 0.000 0.259 105 A C -0.229 177.295 177.584 -0.100 0.000 1.103 105 A CA -0.190 51.803 52.037 -0.074 0.000 0.789 105 A CB 0.495 19.455 19.000 -0.067 0.000 1.035 105 A HN 0.490 nan 8.150 nan 0.000 0.491 106 V N 2.269 122.111 119.914 -0.120 0.000 2.495 106 V HA 0.428 4.546 4.120 -0.003 0.000 0.298 106 V C -0.105 175.872 176.094 -0.194 0.000 1.031 106 V CA -0.501 61.707 62.300 -0.152 0.000 0.871 106 V CB 1.074 32.799 31.823 -0.164 0.000 0.988 106 V HN 1.050 nan 8.190 nan 0.000 0.432 107 C N 4.774 123.973 119.300 -0.169 0.000 2.779 107 C HA 0.779 5.237 4.460 -0.003 0.000 0.314 107 C C -0.038 174.869 174.990 -0.138 0.000 1.231 107 C CA -0.685 58.235 59.018 -0.164 0.000 1.652 107 C CB 1.920 29.593 27.740 -0.112 0.000 2.198 107 C HN 1.046 nan 8.230 nan 0.000 0.483 108 N N -0.408 118.226 118.700 -0.111 0.000 3.167 108 N HA 0.611 5.349 4.740 -0.003 0.000 0.323 108 N C -1.887 173.614 175.510 -0.013 0.000 1.478 108 N CA -0.505 52.530 53.050 -0.026 0.000 0.753 108 N CB 1.044 39.586 38.487 0.091 0.000 1.721 108 N HN 0.294 nan 8.380 nan 0.000 0.618 109 V N 1.349 121.271 119.914 0.014 0.000 2.305 109 V HA 0.310 4.429 4.120 -0.003 0.000 0.275 109 V C -1.625 174.490 176.094 0.035 0.000 1.020 109 V CA -1.229 61.078 62.300 0.012 0.000 0.811 109 V CB 1.063 32.887 31.823 0.002 0.000 1.031 109 V HN 0.580 nan 8.190 nan 0.000 0.439 110 P HA -0.115 nan 4.420 nan 0.000 0.210 110 P C 0.650 177.977 177.300 0.044 0.000 1.185 110 P CA 1.789 64.919 63.100 0.049 0.000 0.924 110 P CB 0.351 32.073 31.700 0.037 0.000 0.786 111 A N -2.105 120.736 122.820 0.035 0.000 3.253 111 A HA 0.621 4.939 4.320 -0.003 0.000 0.290 111 A C 0.937 178.546 177.584 0.042 0.000 0.950 111 A CA 0.139 52.198 52.037 0.037 0.000 0.986 111 A CB -0.218 18.797 19.000 0.025 0.000 1.104 111 A HN 0.104 nan 8.150 nan 0.000 0.481 112 A N 0.110 122.964 122.820 0.056 0.000 2.178 112 A HA 0.280 4.598 4.320 -0.003 0.000 0.211 112 A C 1.591 179.228 177.584 0.088 0.000 1.157 112 A CA 1.427 53.504 52.037 0.066 0.000 0.780 112 A CB -0.081 18.965 19.000 0.077 0.000 0.828 112 A HN 1.428 nan 8.150 nan 0.000 0.476 113 S N -1.848 113.915 115.700 0.106 0.000 3.031 113 S HA 0.195 4.664 4.470 -0.003 0.000 0.253 113 S C 1.024 175.685 174.600 0.102 0.000 0.996 113 S CA 0.512 58.791 58.200 0.132 0.000 1.098 113 S CB -0.297 63.060 63.200 0.261 0.000 1.042 113 S HN 0.015 nan 8.310 nan 0.000 0.593 114 V N 2.664 122.617 119.914 0.066 0.000 2.250 114 V HA -0.248 3.871 4.120 -0.003 0.000 0.250 114 V C 2.747 178.860 176.094 0.031 0.000 1.060 114 V CA 2.665 64.990 62.300 0.043 0.000 1.030 114 V CB -0.614 31.220 31.823 0.019 0.000 0.643 114 V HN 0.644 nan 8.190 nan 0.000 0.445 115 E N -0.571 119.642 120.200 0.020 0.000 2.107 115 E HA -0.225 4.123 4.350 -0.003 0.000 0.191 115 E C 2.184 178.790 176.600 0.011 0.000 0.982 115 E CA 1.205 57.610 56.400 0.007 0.000 0.809 115 E CB -0.157 29.543 29.700 -0.001 0.000 0.756 115 E HN 0.665 nan 8.360 nan 0.000 0.459 116 E N 0.386 120.597 120.200 0.019 0.000 2.097 116 E HA -0.165 4.184 4.350 -0.003 0.000 0.196 116 E C 2.114 178.734 176.600 0.033 0.000 1.000 116 E CA 1.766 58.169 56.400 0.006 0.000 0.804 116 E CB -0.359 29.339 29.700 -0.004 0.000 0.740 116 E HN 0.118 nan 8.360 nan 0.000 0.454 117 T N 0.319 114.918 114.554 0.076 0.000 2.746 117 T HA -0.138 4.210 4.350 -0.003 0.000 0.267 117 T C 1.947 176.688 174.700 0.069 0.000 1.039 117 T CA 1.315 63.474 62.100 0.100 0.000 1.142 117 T CB -0.384 68.564 68.868 0.133 0.000 0.866 117 T HN 0.302 nan 8.240 nan 0.000 0.444 118 A N 2.033 124.869 122.820 0.027 0.000 1.902 118 A HA -0.150 4.169 4.320 -0.003 0.000 0.217 118 A C 2.100 179.685 177.584 0.003 0.000 1.181 118 A CA 1.706 53.738 52.037 -0.008 0.000 0.623 118 A CB -0.643 18.332 19.000 -0.042 0.000 0.818 118 A HN 0.345 nan 8.150 nan 0.000 0.443 119 D N 0.004 120.404 120.400 0.000 0.000 2.117 119 D HA -0.083 4.555 4.640 -0.003 0.000 0.197 119 D C 2.262 178.540 176.300 -0.037 0.000 0.987 119 D CA 1.621 55.614 54.000 -0.012 0.000 0.829 119 D CB -0.381 40.408 40.800 -0.018 0.000 0.961 119 D HN 0.390 nan 8.370 nan 0.000 0.460 120 S N -0.052 115.628 115.700 -0.034 0.000 2.368 120 S HA -0.099 4.369 4.470 -0.003 0.000 0.224 120 S C 2.107 176.673 174.600 -0.057 0.000 1.029 120 S CA 1.205 59.351 58.200 -0.090 0.000 0.988 120 S CB -0.356 62.816 63.200 -0.047 0.000 0.838 120 S HN 0.296 nan 8.310 nan 0.000 0.462 121 T N 3.079 117.666 114.554 0.054 0.000 2.684 121 T HA -0.023 4.325 4.350 -0.003 0.000 0.267 121 T C 1.683 176.406 174.700 0.039 0.000 1.036 121 T CA 0.863 63.033 62.100 0.118 0.000 1.148 121 T CB -0.322 68.654 68.868 0.179 0.000 0.863 121 T HN 0.146 nan 8.240 nan 0.000 0.436 122 L N 0.583 121.793 121.223 -0.021 0.000 2.131 122 L HA -0.062 4.276 4.340 -0.003 0.000 0.210 122 L C 2.833 179.632 176.870 -0.118 0.000 1.092 122 L CA 1.217 56.006 54.840 -0.084 0.000 0.759 122 L CB -1.335 40.680 42.059 -0.073 0.000 0.903 122 L HN 0.452 nan 8.230 nan 0.000 0.435 123 C N -0.730 118.494 119.300 -0.126 0.000 2.429 123 C HA -0.194 4.264 4.460 -0.003 0.000 0.277 123 C C 2.864 177.743 174.990 -0.185 0.000 1.262 123 C CA 0.401 59.312 59.018 -0.179 0.000 1.733 123 C CB -0.730 26.864 27.740 -0.243 0.000 2.010 123 C HN 0.510 nan 8.230 nan 0.000 0.483 124 H N 0.242 119.243 119.070 -0.115 0.000 2.321 124 H HA -0.027 4.528 4.556 -0.003 0.000 0.300 124 H C 2.222 177.448 175.328 -0.171 0.000 1.087 124 H CA 1.950 57.910 56.048 -0.147 0.000 1.319 124 H CB -0.603 29.089 29.762 -0.116 0.000 1.379 124 H HN 0.491 nan 8.280 nan 0.000 0.501 125 I N 0.518 121.091 120.570 0.006 0.000 2.163 125 I HA -0.291 3.877 4.170 -0.003 0.000 0.243 125 I C 2.430 178.556 176.117 0.016 0.000 1.085 125 I CA 1.125 62.420 61.300 -0.009 0.000 1.347 125 I CB -0.308 37.681 38.000 -0.019 0.000 1.044 125 I HN 0.115 nan 8.210 nan 0.000 0.408 126 L N 0.165 121.351 121.223 -0.062 0.000 2.093 126 L HA -0.176 4.162 4.340 -0.003 0.000 0.208 126 L C 2.251 179.076 176.870 -0.075 0.000 1.085 126 L CA 0.985 55.788 54.840 -0.063 0.000 0.755 126 L CB -0.714 41.258 42.059 -0.145 0.000 0.904 126 L HN 0.315 nan 8.230 nan 0.000 0.435 127 N N 0.184 118.793 118.700 -0.151 0.000 2.289 127 N HA -0.126 4.612 4.740 -0.003 0.000 0.184 127 N C 1.863 177.157 175.510 -0.360 0.000 1.016 127 N CA 1.194 54.098 53.050 -0.244 0.000 0.872 127 N CB -0.009 38.301 38.487 -0.294 0.000 0.973 127 N HN 0.360 nan 8.380 nan 0.000 0.433 128 L N -1.117 119.870 121.223 -0.394 0.000 2.162 128 L HA -0.058 4.280 4.340 -0.003 0.000 0.205 128 L C 1.825 178.390 176.870 -0.509 0.000 1.086 128 L CA 0.683 55.165 54.840 -0.597 0.000 0.778 128 L CB -0.333 41.076 42.059 -1.083 0.000 0.928 128 L HN 0.064 nan 8.230 nan 0.000 0.446 129 Y N -0.044 120.043 120.300 -0.356 0.000 2.286 129 Y HA -0.033 4.515 4.550 -0.003 0.000 0.293 129 Y C 2.377 178.287 175.900 0.017 0.000 1.124 129 Y CA 0.864 58.910 58.100 -0.091 0.000 1.178 129 Y CB 0.177 38.611 38.460 -0.044 0.000 1.010 129 Y HN -0.006 nan 8.280 nan 0.000 0.536 130 R N 0.001 120.579 120.500 0.130 0.000 2.334 130 R HA 0.193 4.531 4.340 -0.003 0.000 0.212 130 R C 0.298 176.657 176.300 0.098 0.000 0.897 130 R CA 0.071 56.233 56.100 0.104 0.000 1.056 130 R CB -0.120 30.217 30.300 0.061 0.000 1.046 130 R HN 0.297 nan 8.270 nan 0.000 0.513 131 R N -0.098 120.454 120.500 0.086 0.000 3.758 131 R HA -0.181 4.157 4.340 -0.003 0.000 0.299 131 R C 0.489 176.844 176.300 0.091 0.000 1.182 131 R CA 0.956 57.158 56.100 0.168 0.000 0.809 131 R CB -2.556 27.948 30.300 0.340 0.000 1.249 131 R HN 0.148 nan 8.270 nan 0.000 0.497 132 T N -0.344 114.204 114.554 -0.010 0.000 2.652 132 T HA -0.187 4.161 4.350 -0.003 0.000 0.267 132 T C 1.797 176.496 174.700 -0.001 0.000 1.039 132 T CA 2.070 64.167 62.100 -0.004 0.000 1.153 132 T CB -0.165 68.674 68.868 -0.047 0.000 0.863 132 T HN 0.413 nan 8.240 nan 0.000 0.428 133 T N 0.660 115.142 114.554 -0.119 0.000 2.746 133 T HA -0.095 4.253 4.350 -0.003 0.000 0.267 133 T C 1.624 176.352 174.700 0.046 0.000 1.039 133 T CA 0.933 62.972 62.100 -0.101 0.000 1.142 133 T CB -0.270 68.427 68.868 -0.284 0.000 0.866 133 T HN 0.435 nan 8.240 nan 0.000 0.444 134 W N 1.166 122.512 121.300 0.077 0.000 2.388 134 W HA 0.178 4.836 4.660 -0.003 0.000 0.294 134 W C 2.004 178.558 176.519 0.058 0.000 1.212 134 W CA 0.121 57.502 57.345 0.060 0.000 1.271 134 W CB -1.180 28.307 29.460 0.044 0.000 1.126 134 W HN 0.300 nan 8.180 nan 0.000 0.535 135 L N -0.943 120.448 121.223 0.281 0.000 2.141 135 L HA -0.218 4.120 4.340 -0.003 0.000 0.209 135 L C 2.715 179.682 176.870 0.163 0.000 1.094 135 L CA 1.452 56.404 54.840 0.187 0.000 0.763 135 L CB -1.004 41.145 42.059 0.150 0.000 0.908 135 L HN 0.077 nan 8.230 nan 0.000 0.437 136 H N 0.151 119.268 119.070 0.077 0.000 2.333 136 H HA -0.196 4.358 4.556 -0.003 0.000 0.302 136 H C 2.167 177.532 175.328 0.062 0.000 1.075 136 H CA 1.806 57.885 56.048 0.052 0.000 1.348 136 H CB 0.222 30.002 29.762 0.029 0.000 1.393 136 H HN 0.381 nan 8.280 nan 0.000 0.509 137 Q N 0.291 120.133 119.800 0.070 0.000 2.181 137 Q HA -0.109 4.229 4.340 -0.003 0.000 0.205 137 Q C 2.223 178.217 176.000 -0.010 0.000 0.980 137 Q CA 1.390 57.204 55.803 0.019 0.000 0.862 137 Q CB -0.047 28.787 28.738 0.160 0.000 0.905 137 Q HN 0.548 nan 8.270 nan 0.000 0.429 138 A N 0.078 122.918 122.820 0.034 0.000 1.970 138 A HA -0.076 4.242 4.320 -0.003 0.000 0.216 138 A C 1.832 179.404 177.584 -0.020 0.000 1.170 138 A CA 0.554 52.600 52.037 0.016 0.000 0.645 138 A CB -0.318 18.708 19.000 0.044 0.000 0.816 138 A HN 0.414 nan 8.150 nan 0.000 0.447 139 L N -0.043 121.156 121.223 -0.040 0.000 2.201 139 L HA -0.034 4.304 4.340 -0.003 0.000 0.212 139 L C 2.378 179.193 176.870 -0.093 0.000 1.105 139 L CA 1.462 56.270 54.840 -0.054 0.000 0.775 139 L CB -0.467 41.566 42.059 -0.044 0.000 0.913 139 L HN 0.332 nan 8.230 nan 0.000 0.440 140 R N -0.993 119.417 120.500 -0.150 0.000 2.161 140 R HA -0.021 4.317 4.340 -0.003 0.000 0.213 140 R C 1.675 177.932 176.300 -0.071 0.000 1.055 140 R CA 0.675 56.693 56.100 -0.136 0.000 0.996 140 R CB -0.079 30.107 30.300 -0.191 0.000 0.901 140 R HN 0.419 nan 8.270 nan 0.000 0.456 141 E N -0.127 120.040 120.200 -0.055 0.000 2.478 141 E HA -0.021 4.327 4.350 -0.003 0.000 0.198 141 E C 0.786 177.370 176.600 -0.027 0.000 1.046 141 E CA 0.495 56.875 56.400 -0.034 0.000 0.870 141 E CB 0.276 29.960 29.700 -0.025 0.000 0.818 141 E HN 0.546 nan 8.360 nan 0.000 0.527 142 G N 1.076 109.859 108.800 -0.029 0.000 2.175 142 G HA2 -0.264 3.695 3.960 -0.003 0.000 0.244 142 G HA3 -0.264 3.695 3.960 -0.003 0.000 0.244 142 G C 0.473 175.364 174.900 -0.014 0.000 0.982 142 G CA 0.216 45.304 45.100 -0.020 0.000 0.641 142 G HN 0.255 nan 8.290 nan 0.000 0.527 143 T N 0.897 115.443 114.554 -0.013 0.000 2.946 143 T HA 0.312 4.660 4.350 -0.003 0.000 0.312 143 T C 0.645 175.343 174.700 -0.003 0.000 1.066 143 T CA 0.511 62.607 62.100 -0.007 0.000 1.138 143 T CB 1.080 69.947 68.868 -0.002 0.000 1.014 143 T HN 0.506 nan 8.240 nan 0.000 0.544 144 R N 1.657 122.157 120.500 -0.001 0.000 2.393 144 R HA 0.534 4.872 4.340 -0.003 0.000 0.310 144 R C -1.445 174.859 176.300 0.006 0.000 0.968 144 R CA -0.555 55.547 56.100 0.002 0.000 0.867 144 R CB 0.836 31.136 30.300 0.001 0.000 1.124 144 R HN 0.463 nan 8.270 nan 0.000 0.450 145 V N 4.821 124.741 119.914 0.010 0.000 2.380 145 V HA 0.156 4.274 4.120 -0.003 0.000 0.268 145 V C 0.437 176.539 176.094 0.013 0.000 1.008 145 V CA -0.598 61.710 62.300 0.014 0.000 0.823 145 V CB 0.994 32.829 31.823 0.020 0.000 1.053 145 V HN 0.842 nan 8.190 nan 0.000 0.446 146 Q N 2.170 121.976 119.800 0.011 0.000 2.442 146 Q HA 0.137 4.475 4.340 -0.003 0.000 0.228 146 Q C 1.068 177.075 176.000 0.010 0.000 0.902 146 Q CA 0.965 56.774 55.803 0.010 0.000 0.933 146 Q CB 1.087 29.829 28.738 0.007 0.000 1.071 146 Q HN 0.787 nan 8.270 nan 0.000 0.562 147 S N -0.937 114.769 115.700 0.010 0.000 2.713 147 S HA 0.332 4.800 4.470 -0.003 0.000 0.283 147 S C 1.273 175.880 174.600 0.012 0.000 1.161 147 S CA -0.546 57.660 58.200 0.010 0.000 0.999 147 S CB 1.395 64.599 63.200 0.008 0.000 1.039 147 S HN 0.007 nan 8.310 nan 0.000 0.548 148 V N 1.262 121.183 119.914 0.012 0.000 2.295 148 V HA -0.147 3.972 4.120 -0.003 0.000 0.246 148 V C 2.574 178.676 176.094 0.014 0.000 1.049 148 V CA 2.235 64.544 62.300 0.014 0.000 1.024 148 V CB -1.311 30.519 31.823 0.013 0.000 0.648 148 V HN 0.860 nan 8.190 nan 0.000 0.447 149 E N 0.200 120.407 120.200 0.011 0.000 2.097 149 E HA -0.268 4.080 4.350 -0.003 0.000 0.196 149 E C 2.285 178.892 176.600 0.011 0.000 1.000 149 E CA 1.617 58.023 56.400 0.010 0.000 0.804 149 E CB -0.341 29.363 29.700 0.007 0.000 0.740 149 E HN 0.681 nan 8.360 nan 0.000 0.454 150 Q N -0.370 119.437 119.800 0.011 0.000 2.172 150 Q HA -0.039 4.299 4.340 -0.003 0.000 0.200 150 Q C 2.273 178.284 176.000 0.018 0.000 0.964 150 Q CA 0.832 56.642 55.803 0.012 0.000 0.855 150 Q CB -0.053 28.692 28.738 0.010 0.000 0.918 150 Q HN 0.355 nan 8.270 nan 0.000 0.444 151 I N 0.631 121.214 120.570 0.021 0.000 2.179 151 I HA -0.286 3.882 4.170 -0.003 0.000 0.242 151 I C 2.337 178.473 176.117 0.032 0.000 1.088 151 I CA 1.245 62.562 61.300 0.029 0.000 1.357 151 I CB -0.267 37.750 38.000 0.028 0.000 1.051 151 I HN 0.155 nan 8.210 nan 0.000 0.409 152 R N 0.214 120.730 120.500 0.027 0.000 2.127 152 R HA -0.175 4.163 4.340 -0.003 0.000 0.238 152 R C 2.237 178.552 176.300 0.026 0.000 1.134 152 R CA 1.069 57.186 56.100 0.028 0.000 0.975 152 R CB -0.257 30.056 30.300 0.022 0.000 0.865 152 R HN 0.360 nan 8.270 nan 0.000 0.447 153 E N 0.563 120.774 120.200 0.019 0.000 2.051 153 E HA -0.100 4.248 4.350 -0.003 0.000 0.189 153 E C 1.988 178.597 176.600 0.016 0.000 0.979 153 E CA 0.767 57.174 56.400 0.012 0.000 0.803 153 E CB -0.196 29.507 29.700 0.005 0.000 0.761 153 E HN 0.087 nan 8.360 nan 0.000 0.451 154 V N 0.840 120.768 119.914 0.023 0.000 2.515 154 V HA -0.120 3.998 4.120 -0.003 0.000 0.250 154 V C 1.835 177.961 176.094 0.054 0.000 1.058 154 V CA 1.989 64.308 62.300 0.031 0.000 1.064 154 V CB -0.289 31.555 31.823 0.035 0.000 0.675 154 V HN 0.287 nan 8.190 nan 0.000 0.461 155 A N -0.728 122.128 122.820 0.060 0.000 2.337 155 A HA 0.289 4.608 4.320 -0.003 0.000 0.227 155 A C 1.276 178.909 177.584 0.082 0.000 1.259 155 A CA 0.638 52.726 52.037 0.085 0.000 0.870 155 A CB -0.386 18.662 19.000 0.080 0.000 0.927 155 A HN 0.473 nan 8.150 nan 0.000 0.497 156 S N -0.588 115.144 115.700 0.054 0.000 2.558 156 S HA 0.353 4.822 4.470 -0.003 0.000 0.293 156 S C 1.563 176.201 174.600 0.063 0.000 1.292 156 S CA 1.346 59.572 58.200 0.044 0.000 1.063 156 S CB 0.125 63.333 63.200 0.014 0.000 0.831 156 S HN 1.771 nan 8.310 nan 0.000 0.499 157 G N 2.902 111.745 108.800 0.072 0.000 2.284 157 G HA2 -0.166 3.792 3.960 -0.003 0.000 0.230 157 G HA3 -0.166 3.792 3.960 -0.003 0.000 0.230 157 G C 0.316 175.319 174.900 0.171 0.000 1.021 157 G CA 0.018 45.181 45.100 0.104 0.000 0.619 157 G HN 1.585 nan 8.290 nan 0.000 0.510 158 A N 0.697 123.617 122.820 0.168 0.000 2.548 158 A HA 0.679 4.997 4.320 -0.003 0.000 0.247 158 A C 0.805 178.504 177.584 0.192 0.000 1.067 158 A CA 1.701 53.853 52.037 0.191 0.000 0.757 158 A CB 0.089 19.178 19.000 0.148 0.000 0.996 158 A HN 2.170 nan 8.150 nan 0.000 0.504 159 A N 2.840 125.825 122.820 0.276 0.000 2.350 159 A HA 0.733 5.051 4.320 -0.003 0.000 0.318 159 A C 0.353 178.060 177.584 0.206 0.000 1.132 159 A CA -0.846 51.350 52.037 0.265 0.000 0.811 159 A CB 0.660 19.879 19.000 0.365 0.000 1.313 159 A HN 0.983 nan 8.150 nan 0.000 0.454 160 R N 1.572 122.141 120.500 0.116 0.000 2.296 160 R HA 0.297 4.636 4.340 -0.003 0.000 0.323 160 R C 0.170 176.435 176.300 -0.059 0.000 1.067 160 R CA -0.193 55.921 56.100 0.023 0.000 0.946 160 R CB -0.063 30.246 30.300 0.015 0.000 0.991 160 R HN 0.737 nan 8.270 nan 0.000 0.448 161 I N 2.920 123.362 120.570 -0.212 0.000 2.252 161 I HA -0.172 3.996 4.170 -0.003 0.000 0.245 161 I C 1.294 177.130 176.117 -0.468 0.000 1.102 161 I CA 0.712 61.684 61.300 -0.546 0.000 1.385 161 I CB -0.242 37.281 38.000 -0.794 0.000 1.064 161 I HN 0.612 nan 8.210 nan 0.000 0.414 162 R N 1.557 121.889 120.500 -0.279 0.000 2.488 162 R HA 0.016 4.354 4.340 -0.003 0.000 0.317 162 R C 0.875 177.114 176.300 -0.103 0.000 0.941 162 R CA 1.170 57.162 56.100 -0.180 0.000 1.076 162 R CB -0.059 30.181 30.300 -0.101 0.000 0.917 162 R HN 0.548 nan 8.270 nan 0.000 0.407 163 G N 2.808 111.568 108.800 -0.065 0.000 2.238 163 G HA2 -0.201 3.758 3.960 -0.003 0.000 0.217 163 G HA3 -0.201 3.758 3.960 -0.003 0.000 0.217 163 G C -0.203 174.729 174.900 0.053 0.000 0.996 163 G CA -0.206 44.897 45.100 0.005 0.000 0.632 163 G HN 0.591 nan 8.290 nan 0.000 0.503 164 E N 1.185 121.410 120.200 0.043 0.000 2.390 164 E HA 0.408 4.756 4.350 -0.003 0.000 0.261 164 E C -0.160 176.641 176.600 0.334 0.000 1.076 164 E CA 0.386 56.907 56.400 0.202 0.000 0.905 164 E CB 0.796 30.648 29.700 0.253 0.000 0.984 164 E HN 0.162 nan 8.360 nan 0.000 0.427 165 T N 2.793 117.521 114.554 0.290 0.000 2.743 165 T HA 0.275 4.623 4.350 -0.003 0.000 0.292 165 T C -0.209 174.610 174.700 0.197 0.000 0.972 165 T CA -0.555 61.684 62.100 0.230 0.000 0.967 165 T CB 0.228 69.186 68.868 0.149 0.000 0.926 165 T HN 0.125 nan 8.240 nan 0.000 0.459 166 L N 4.420 125.701 121.223 0.096 0.000 2.257 166 L HA 0.656 4.994 4.340 -0.003 0.000 0.290 166 L C 0.487 177.367 176.870 0.018 0.000 1.044 166 L CA -0.038 54.745 54.840 -0.095 0.000 0.810 166 L CB 0.500 42.270 42.059 -0.481 0.000 1.193 166 L HN 0.673 nan 8.230 nan 0.000 0.425 167 G N 6.751 115.583 108.800 0.054 0.000 2.356 167 G HA2 0.504 4.462 3.960 -0.003 0.000 0.312 167 G HA3 0.504 4.462 3.960 -0.003 0.000 0.312 167 G C -0.459 174.513 174.900 0.121 0.000 1.096 167 G CA -0.441 44.719 45.100 0.100 0.000 0.950 167 G HN 0.608 nan 8.290 nan 0.000 0.428 168 I N 2.453 123.129 120.570 0.178 0.000 2.353 168 I HA 0.328 4.496 4.170 -0.003 0.000 0.293 168 I C -0.085 176.197 176.117 0.274 0.000 0.992 168 I CA -0.560 60.873 61.300 0.222 0.000 1.268 168 I CB 1.891 40.010 38.000 0.198 0.000 1.387 168 I HN 0.235 nan 8.210 nan 0.000 0.478 169 I N 5.609 126.326 120.570 0.244 0.000 2.359 169 I HA 0.461 4.629 4.170 -0.003 0.000 0.284 169 I C 0.216 176.462 176.117 0.214 0.000 1.018 169 I CA -0.310 61.148 61.300 0.262 0.000 1.173 169 I CB 1.258 39.387 38.000 0.215 0.000 1.326 169 I HN 0.844 nan 8.210 nan 0.000 0.462 170 G N 5.589 114.505 108.800 0.194 0.000 3.035 170 G HA2 -0.152 3.806 3.960 -0.003 0.000 0.674 170 G HA3 -0.152 3.806 3.960 -0.003 0.000 0.674 170 G C -0.952 173.996 174.900 0.081 0.000 1.159 170 G CA -0.930 44.249 45.100 0.133 0.000 1.098 170 G HN 0.505 nan 8.290 nan 0.000 0.473 171 L N 3.354 124.569 121.223 -0.014 0.000 2.865 171 L HA 0.622 4.961 4.340 -0.003 0.000 0.233 171 L C 1.244 178.023 176.870 -0.153 0.000 1.320 171 L CA 0.772 55.488 54.840 -0.208 0.000 1.225 171 L CB -0.199 41.458 42.059 -0.669 0.000 1.542 171 L HN 0.767 nan 8.230 nan 0.000 0.432 172 G N -0.202 108.558 108.800 -0.067 0.000 2.714 172 G HA2 0.186 4.144 3.960 -0.003 0.000 0.197 172 G HA3 0.186 4.144 3.960 -0.003 0.000 0.197 172 G C 0.878 175.740 174.900 -0.063 0.000 1.449 172 G CA -0.381 44.692 45.100 -0.045 0.000 1.065 172 G HN 0.363 nan 8.290 nan 0.000 0.575 173 R N -1.318 119.161 120.500 -0.034 0.000 2.082 173 R HA -0.113 4.225 4.340 -0.003 0.000 0.234 173 R C 2.607 178.869 176.300 -0.063 0.000 1.136 173 R CA 1.726 57.803 56.100 -0.037 0.000 0.935 173 R CB -0.974 29.321 30.300 -0.009 0.000 0.842 173 R HN 0.248 nan 8.270 nan 0.000 0.430 174 V N 0.386 120.266 119.914 -0.056 0.000 2.261 174 V HA -0.174 3.944 4.120 -0.003 0.000 0.246 174 V C 2.450 178.375 176.094 -0.282 0.000 1.047 174 V CA 2.126 64.358 62.300 -0.113 0.000 1.015 174 V CB -1.232 30.576 31.823 -0.026 0.000 0.642 174 V HN 0.623 nan 8.190 nan 0.000 0.446 175 G N -0.872 107.757 108.800 -0.285 0.000 2.505 175 G HA2 -0.329 3.629 3.960 -0.003 0.000 0.220 175 G HA3 -0.329 3.629 3.960 -0.003 0.000 0.220 175 G C 1.519 176.263 174.900 -0.259 0.000 1.145 175 G CA 1.152 46.048 45.100 -0.341 0.000 0.761 175 G HN 0.571 nan 8.290 nan 0.000 0.571 176 Q N 0.038 119.720 119.800 -0.196 0.000 2.079 176 Q HA 0.054 4.392 4.340 -0.003 0.000 0.200 176 Q C 3.056 178.979 176.000 -0.128 0.000 0.974 176 Q CA 1.091 56.794 55.803 -0.166 0.000 0.840 176 Q CB -0.263 28.392 28.738 -0.138 0.000 0.898 176 Q HN 0.490 nan 8.270 nan 0.000 0.430 177 A N 0.393 123.141 122.820 -0.120 0.000 1.972 177 A HA -0.134 4.184 4.320 -0.003 0.000 0.219 177 A C 2.288 179.818 177.584 -0.090 0.000 1.169 177 A CA 1.250 53.236 52.037 -0.085 0.000 0.635 177 A CB -0.534 18.424 19.000 -0.069 0.000 0.810 177 A HN 0.208 nan 8.150 nan 0.000 0.446 178 V N -0.359 119.457 119.914 -0.164 0.000 2.379 178 V HA -0.184 3.934 4.120 -0.003 0.000 0.245 178 V C 3.035 179.081 176.094 -0.081 0.000 1.044 178 V CA 1.686 63.895 62.300 -0.151 0.000 1.036 178 V CB -1.189 30.451 31.823 -0.304 0.000 0.664 178 V HN 0.609 nan 8.190 nan 0.000 0.453 179 A N 0.128 122.893 122.820 -0.092 0.000 1.865 179 A HA -0.196 4.123 4.320 -0.003 0.000 0.217 179 A C 2.219 179.810 177.584 0.013 0.000 1.191 179 A CA 1.973 53.988 52.037 -0.035 0.000 0.623 179 A CB -0.639 18.326 19.000 -0.059 0.000 0.826 179 A HN 0.486 nan 8.150 nan 0.000 0.444 180 L N -1.423 119.798 121.223 -0.003 0.000 2.042 180 L HA -0.221 4.117 4.340 -0.003 0.000 0.210 180 L C 2.905 179.813 176.870 0.063 0.000 1.076 180 L CA 1.744 56.597 54.840 0.021 0.000 0.749 180 L CB -0.506 41.552 42.059 -0.001 0.000 0.893 180 L HN 0.372 nan 8.230 nan 0.000 0.432 181 R N -0.175 120.374 120.500 0.082 0.000 2.075 181 R HA -0.082 4.256 4.340 -0.003 0.000 0.232 181 R C 2.484 178.983 176.300 0.332 0.000 1.126 181 R CA 1.212 57.418 56.100 0.177 0.000 0.963 181 R CB -0.470 29.931 30.300 0.168 0.000 0.858 181 R HN 0.332 nan 8.270 nan 0.000 0.435 182 A N 1.486 124.459 122.820 0.255 0.000 1.940 182 A HA -0.225 4.093 4.320 -0.003 0.000 0.219 182 A C 1.856 179.704 177.584 0.440 0.000 1.176 182 A CA 1.498 53.758 52.037 0.372 0.000 0.631 182 A CB -0.329 18.735 19.000 0.106 0.000 0.814 182 A HN 0.212 nan 8.150 nan 0.000 0.446 183 K N -0.466 120.080 120.400 0.244 0.000 2.063 183 K HA -0.137 4.181 4.320 -0.003 0.000 0.208 183 K C 2.181 178.852 176.600 0.119 0.000 1.048 183 K CA 1.184 57.573 56.287 0.170 0.000 0.928 183 K CB -0.345 32.211 32.500 0.093 0.000 0.713 183 K HN 0.470 nan 8.250 nan 0.000 0.442 184 A N 0.284 123.146 122.820 0.070 0.000 2.070 184 A HA -0.113 4.205 4.320 -0.003 0.000 0.220 184 A C 1.503 178.930 177.584 -0.261 0.000 1.159 184 A CA 1.154 53.112 52.037 -0.131 0.000 0.656 184 A CB -0.481 18.367 19.000 -0.253 0.000 0.800 184 A HN 0.233 nan 8.150 nan 0.000 0.453 185 F N -1.108 118.842 119.950 0.001 0.000 2.765 185 F HA 0.356 4.881 4.527 -0.003 0.000 0.302 185 F C 1.810 177.480 175.800 -0.217 0.000 1.111 185 F CA 0.611 58.546 58.000 -0.109 0.000 1.359 185 F CB 0.184 39.109 39.000 -0.124 0.000 1.097 185 F HN 0.336 nan 8.300 nan 0.000 0.577 186 G N -0.232 108.581 108.800 0.021 0.000 2.141 186 G HA2 -0.287 3.671 3.960 -0.003 0.000 0.231 186 G HA3 -0.287 3.671 3.960 -0.003 0.000 0.231 186 G C 0.132 175.016 174.900 -0.027 0.000 0.984 186 G CA -0.676 44.403 45.100 -0.035 0.000 0.660 186 G HN 0.118 nan 8.290 nan 0.000 0.525 187 F N 1.150 121.135 119.950 0.059 0.000 2.484 187 F HA 0.389 4.914 4.527 -0.003 0.000 0.360 187 F C 0.939 176.768 175.800 0.048 0.000 1.101 187 F CA -0.495 57.527 58.000 0.037 0.000 1.251 187 F CB 0.754 39.777 39.000 0.039 0.000 1.132 187 F HN 0.167 nan 8.300 nan 0.000 0.570 188 N N 2.262 121.131 118.700 0.283 0.000 2.408 188 N HA 0.378 5.117 4.740 -0.003 0.000 0.257 188 N C -1.426 174.192 175.510 0.179 0.000 1.064 188 N CA -0.247 52.911 53.050 0.179 0.000 0.952 188 N CB 0.610 39.174 38.487 0.128 0.000 1.093 188 N HN 0.272 nan 8.380 nan 0.000 0.490 189 V N 4.443 124.447 119.914 0.150 0.000 2.472 189 V HA 0.516 4.635 4.120 -0.003 0.000 0.290 189 V C -0.170 176.011 176.094 0.146 0.000 1.037 189 V CA -0.728 61.652 62.300 0.134 0.000 0.908 189 V CB 0.760 32.658 31.823 0.125 0.000 0.985 189 V HN 0.591 nan 8.190 nan 0.000 0.454 190 L N 3.756 125.071 121.223 0.152 0.000 2.434 190 L HA 0.959 5.297 4.340 -0.003 0.000 0.260 190 L C -0.875 176.135 176.870 0.233 0.000 0.983 190 L CA -0.582 54.345 54.840 0.145 0.000 0.820 190 L CB 1.941 44.031 42.059 0.051 0.000 1.361 190 L HN 0.557 nan 8.230 nan 0.000 0.410 191 F N 0.759 120.753 119.950 0.074 0.000 2.664 191 F HA 0.861 5.386 4.527 -0.003 0.000 0.329 191 F C -1.596 174.301 175.800 0.162 0.000 1.090 191 F CA -1.303 56.759 58.000 0.103 0.000 0.978 191 F CB 1.523 40.564 39.000 0.068 0.000 1.378 191 F HN 0.704 nan 8.300 nan 0.000 0.495 192 Y N 1.124 121.546 120.300 0.203 0.000 2.396 192 Y HA 0.573 5.122 4.550 -0.003 0.000 0.332 192 Y C -1.923 174.115 175.900 0.231 0.000 1.034 192 Y CA -1.279 56.866 58.100 0.075 0.000 1.057 192 Y CB 1.685 40.171 38.460 0.044 0.000 1.220 192 Y HN 0.823 nan 8.280 nan 0.000 0.440 193 D N 8.625 128.795 120.400 -0.383 0.000 2.491 193 D HA 0.181 4.819 4.640 -0.003 0.000 0.232 193 D C -2.442 173.626 176.300 -0.388 0.000 1.334 193 D CA -1.099 52.721 54.000 -0.301 0.000 0.909 193 D CB 1.655 42.518 40.800 0.104 0.000 1.513 193 D HN 0.419 nan 8.370 nan 0.000 0.514 194 P HA -0.090 nan 4.420 nan 0.000 0.231 194 P C 0.593 177.536 177.300 -0.596 0.000 1.158 194 P CA 0.591 63.308 63.100 -0.639 0.000 0.763 194 P CB 0.051 31.294 31.700 -0.761 0.000 0.805 195 Y N -0.829 119.418 120.300 -0.089 0.000 2.458 195 Y HA 0.248 4.796 4.550 -0.002 0.000 0.254 195 Y C 1.626 177.517 175.900 -0.014 0.000 1.120 195 Y CA -0.373 57.704 58.100 -0.039 0.000 1.282 195 Y CB -0.261 38.181 38.460 -0.029 0.000 1.109 195 Y HN -0.176 nan 8.280 nan 0.000 0.526 196 L N -0.170 121.105 121.223 0.086 0.000 2.418 196 L HA 0.236 4.574 4.340 -0.003 0.000 0.265 196 L C 0.947 177.853 176.870 0.060 0.000 1.143 196 L CA -0.475 54.414 54.840 0.082 0.000 0.809 196 L CB 0.972 43.089 42.059 0.096 0.000 1.124 196 L HN -0.010 nan 8.230 nan 0.000 0.456 197 S N 0.468 116.201 115.700 0.055 0.000 2.589 197 S HA -0.005 4.463 4.470 -0.003 0.000 0.265 197 S C -0.330 174.300 174.600 0.050 0.000 1.342 197 S CA -0.565 57.661 58.200 0.043 0.000 1.005 197 S CB 0.807 64.028 63.200 0.036 0.000 0.909 197 S HN 0.633 nan 8.310 nan 0.000 0.555 198 D N 0.052 120.475 120.400 0.037 0.000 2.345 198 D HA 0.508 5.146 4.640 -0.003 0.000 0.247 198 D C 1.036 177.363 176.300 0.045 0.000 1.108 198 D CA 1.301 55.325 54.000 0.039 0.000 0.894 198 D CB 0.558 41.371 40.800 0.022 0.000 1.203 198 D HN 0.774 nan 8.370 nan 0.000 0.430 199 G N 2.937 111.773 108.800 0.060 0.000 2.218 199 G HA2 -0.278 3.680 3.960 -0.003 0.000 0.216 199 G HA3 -0.278 3.680 3.960 -0.003 0.000 0.216 199 G C 1.133 176.078 174.900 0.074 0.000 0.994 199 G CA 0.177 45.312 45.100 0.057 0.000 0.637 199 G HN 0.582 nan 8.290 nan 0.000 0.505 200 I N 1.707 122.335 120.570 0.097 0.000 2.361 200 I HA -0.119 4.049 4.170 -0.003 0.000 0.251 200 I C 2.789 178.981 176.117 0.125 0.000 1.133 200 I CA 2.268 63.618 61.300 0.083 0.000 1.413 200 I CB -0.040 37.993 38.000 0.055 0.000 1.073 200 I HN 0.475 nan 8.210 nan 0.000 0.424 201 E N 1.069 121.414 120.200 0.241 0.000 2.204 201 E HA -0.255 4.093 4.350 -0.003 0.000 0.195 201 E C 1.840 178.528 176.600 0.147 0.000 0.990 201 E CA 0.889 57.465 56.400 0.292 0.000 0.821 201 E CB -0.483 29.379 29.700 0.270 0.000 0.750 201 E HN 0.487 nan 8.360 nan 0.000 0.477 202 R N 1.057 121.614 120.500 0.095 0.000 2.073 202 R HA 0.128 4.467 4.340 -0.003 0.000 0.229 202 R C 2.500 178.829 176.300 0.049 0.000 1.120 202 R CA 1.277 57.413 56.100 0.060 0.000 0.967 202 R CB -1.147 29.179 30.300 0.043 0.000 0.862 202 R HN 0.328 nan 8.270 nan 0.000 0.436 203 A N 1.456 124.302 122.820 0.043 0.000 1.940 203 A HA -0.087 4.231 4.320 -0.003 0.000 0.219 203 A C 2.108 179.705 177.584 0.022 0.000 1.176 203 A CA 1.260 53.313 52.037 0.026 0.000 0.631 203 A CB -0.435 18.576 19.000 0.017 0.000 0.814 203 A HN 0.224 nan 8.150 nan 0.000 0.446 204 L N -1.272 119.968 121.223 0.029 0.000 2.607 204 L HA 0.275 4.613 4.340 -0.003 0.000 0.228 204 L C 1.314 178.210 176.870 0.044 0.000 1.123 204 L CA 0.267 55.119 54.840 0.021 0.000 0.890 204 L CB -0.302 41.752 42.059 -0.009 0.000 1.103 204 L HN 0.521 nan 8.230 nan 0.000 0.468 205 G N 1.722 110.557 108.800 0.058 0.000 2.350 205 G HA2 -0.258 3.700 3.960 -0.003 0.000 0.298 205 G HA3 -0.258 3.700 3.960 -0.003 0.000 0.298 205 G C -0.275 174.678 174.900 0.087 0.000 1.037 205 G CA 0.184 45.322 45.100 0.062 0.000 1.074 205 G HN 0.258 nan 8.290 nan 0.000 0.511 206 L N -1.292 120.012 121.223 0.135 0.000 2.333 206 L HA 0.570 4.908 4.340 -0.003 0.000 0.263 206 L C 0.528 177.499 176.870 0.169 0.000 1.014 206 L CA -1.086 53.869 54.840 0.192 0.000 0.820 206 L CB 1.845 44.089 42.059 0.309 0.000 1.352 206 L HN 0.187 nan 8.230 nan 0.000 0.421 207 Q N 1.575 121.444 119.800 0.114 0.000 2.243 207 Q HA 0.421 4.759 4.340 -0.003 0.000 0.252 207 Q C -0.864 175.023 176.000 -0.188 0.000 0.909 207 Q CA -0.365 55.432 55.803 -0.011 0.000 0.922 207 Q CB 2.334 31.062 28.738 -0.016 0.000 1.215 207 Q HN 0.354 nan 8.270 nan 0.000 0.427 208 R N 1.569 121.861 120.500 -0.347 0.000 2.740 208 R HA 0.649 4.987 4.340 -0.003 0.000 0.282 208 R C -1.162 174.928 176.300 -0.349 0.000 0.969 208 R CA -0.595 55.081 56.100 -0.707 0.000 0.918 208 R CB 1.449 31.265 30.300 -0.806 0.000 1.175 208 R HN 0.482 nan 8.270 nan 0.000 0.464 209 V N 0.296 120.043 119.914 -0.278 0.000 2.914 209 V HA 0.469 4.588 4.120 -0.003 0.000 0.314 209 V C 0.196 176.294 176.094 0.007 0.000 1.084 209 V CA -0.649 61.586 62.300 -0.109 0.000 0.963 209 V CB 2.165 33.945 31.823 -0.071 0.000 1.025 209 V HN 0.860 nan 8.190 nan 0.000 0.432 210 S N 1.092 116.805 115.700 0.021 0.000 2.446 210 S HA 0.100 4.568 4.470 -0.003 0.000 0.225 210 S C 0.885 175.588 174.600 0.172 0.000 1.016 210 S CA 0.892 59.141 58.200 0.082 0.000 0.943 210 S CB -0.158 63.054 63.200 0.021 0.000 0.786 210 S HN 1.206 nan 8.310 nan 0.000 0.508 211 T N -1.073 113.483 114.554 0.004 0.000 2.916 211 T HA 0.579 4.927 4.350 -0.003 0.000 0.292 211 T C 0.644 174.941 174.700 -0.671 0.000 1.055 211 T CA -0.841 61.133 62.100 -0.211 0.000 1.009 211 T CB 1.453 70.255 68.868 -0.111 0.000 1.118 211 T HN -0.088 nan 8.240 nan 0.000 0.497 212 L N 1.065 121.732 121.223 -0.927 0.000 2.017 212 L HA 0.028 4.366 4.340 -0.003 0.000 0.208 212 L C 2.764 179.446 176.870 -0.313 0.000 1.073 212 L CA 1.994 56.353 54.840 -0.800 0.000 0.745 212 L CB -1.094 40.689 42.059 -0.460 0.000 0.894 212 L HN 0.967 nan 8.230 nan 0.000 0.432 213 Q N -0.872 118.815 119.800 -0.188 0.000 2.135 213 Q HA -0.284 4.054 4.340 -0.003 0.000 0.204 213 Q C 1.918 177.912 176.000 -0.010 0.000 0.981 213 Q CA 2.123 57.872 55.803 -0.090 0.000 0.856 213 Q CB -0.296 28.389 28.738 -0.090 0.000 0.902 213 Q HN 0.652 nan 8.270 nan 0.000 0.425 214 D N 0.454 120.842 120.400 -0.020 0.000 2.092 214 D HA -0.190 4.448 4.640 -0.003 0.000 0.193 214 D C 2.083 178.511 176.300 0.213 0.000 0.994 214 D CA 1.190 55.263 54.000 0.122 0.000 0.828 214 D CB -0.306 40.504 40.800 0.017 0.000 0.963 214 D HN 0.343 nan 8.370 nan 0.000 0.450 215 L N -0.094 121.153 121.223 0.040 0.000 1.989 215 L HA -0.210 4.129 4.340 -0.003 0.000 0.211 215 L C 2.468 179.402 176.870 0.106 0.000 1.071 215 L CA 1.061 55.944 54.840 0.072 0.000 0.749 215 L CB -0.305 41.768 42.059 0.024 0.000 0.890 215 L HN 0.040 nan 8.230 nan 0.000 0.431 216 L N -0.811 120.445 121.223 0.055 0.000 2.013 216 L HA -0.273 4.065 4.340 -0.003 0.000 0.212 216 L C 2.326 179.250 176.870 0.091 0.000 1.073 216 L CA 1.928 56.799 54.840 0.052 0.000 0.753 216 L CB -1.206 40.859 42.059 0.011 0.000 0.890 216 L HN 0.309 nan 8.230 nan 0.000 0.432 217 F N -0.297 119.616 119.950 -0.063 0.000 2.216 217 F HA -0.202 4.323 4.527 -0.003 0.000 0.300 217 F C 2.140 177.783 175.800 -0.261 0.000 1.085 217 F CA 1.628 59.523 58.000 -0.176 0.000 1.326 217 F CB -0.265 38.589 39.000 -0.243 0.000 1.027 217 F HN 0.301 nan 8.300 nan 0.000 0.497 218 H N -1.687 117.363 119.070 -0.034 0.000 2.549 218 H HA 0.340 4.895 4.556 -0.003 0.000 0.279 218 H C 0.171 175.466 175.328 -0.055 0.000 1.018 218 H CA 0.085 56.068 56.048 -0.109 0.000 1.175 218 H CB 0.044 29.795 29.762 -0.017 0.000 1.485 218 H HN -0.088 nan 8.280 nan 0.000 0.543 219 S N 0.490 116.222 115.700 0.054 0.000 2.489 219 S HA 0.093 4.561 4.470 -0.003 0.000 0.291 219 S C 0.371 175.002 174.600 0.051 0.000 1.151 219 S CA -0.765 57.478 58.200 0.072 0.000 1.082 219 S CB 1.478 64.727 63.200 0.082 0.000 1.019 219 S HN 0.322 nan 8.310 nan 0.000 0.492 220 D N 0.587 121.056 120.400 0.115 0.000 2.305 220 D HA 0.063 4.701 4.640 -0.003 0.000 0.206 220 D C 0.321 176.740 176.300 0.198 0.000 0.974 220 D CA 0.602 54.684 54.000 0.138 0.000 0.871 220 D CB 0.381 41.330 40.800 0.247 0.000 0.947 220 D HN 0.397 nan 8.370 nan 0.000 0.516 221 C N 1.268 120.707 119.300 0.231 0.000 2.551 221 C HA 0.490 4.948 4.460 -0.003 0.000 0.332 221 C C -0.892 174.167 174.990 0.114 0.000 1.139 221 C CA -0.541 58.623 59.018 0.244 0.000 1.328 221 C CB 0.546 28.517 27.740 0.385 0.000 1.903 221 C HN -0.120 nan 8.230 nan 0.000 0.459 222 V N 5.163 125.128 119.914 0.086 0.000 2.398 222 V HA 0.699 4.817 4.120 -0.003 0.000 0.286 222 V C 0.368 176.471 176.094 0.014 0.000 1.026 222 V CA -0.094 62.235 62.300 0.048 0.000 0.868 222 V CB 1.728 33.571 31.823 0.033 0.000 0.982 222 V HN 0.918 nan 8.190 nan 0.000 0.443 223 T N 6.075 120.635 114.554 0.010 0.000 2.841 223 T HA 0.641 4.989 4.350 -0.003 0.000 0.285 223 T C -0.778 173.818 174.700 -0.172 0.000 0.991 223 T CA -0.407 61.651 62.100 -0.071 0.000 0.966 223 T CB 0.675 69.568 68.868 0.042 0.000 0.962 223 T HN 0.441 nan 8.240 nan 0.000 0.438 224 L N 5.594 126.609 121.223 -0.346 0.000 2.305 224 L HA 0.504 4.842 4.340 -0.003 0.000 0.281 224 L C 0.624 177.095 176.870 -0.666 0.000 1.085 224 L CA -0.535 54.113 54.840 -0.320 0.000 0.813 224 L CB 0.615 42.551 42.059 -0.204 0.000 1.157 224 L HN 0.736 nan 8.230 nan 0.000 0.436 225 H N 1.608 120.685 119.070 0.012 0.000 3.038 225 H HA 0.160 4.714 4.556 -0.003 0.000 0.238 225 H C -0.604 174.728 175.328 0.007 0.000 1.246 225 H CA -0.465 55.584 56.048 0.001 0.000 0.966 225 H CB 0.787 30.548 29.762 -0.001 0.000 2.394 225 H HN 0.696 nan 8.280 nan 0.000 0.633 226 C N -0.648 118.691 119.300 0.066 0.000 2.529 226 C HA 0.940 5.398 4.460 -0.003 0.000 0.329 226 C C 1.308 176.301 174.990 0.004 0.000 1.194 226 C CA -0.888 58.164 59.018 0.058 0.000 1.779 226 C CB 1.030 28.826 27.740 0.092 0.000 2.322 226 C HN 0.459 nan 8.230 nan 0.000 0.500 227 G N 0.701 109.486 108.800 -0.026 0.000 2.569 227 G HA2 0.463 4.421 3.960 -0.003 0.000 0.249 227 G HA3 0.463 4.421 3.960 -0.003 0.000 0.249 227 G C -0.787 174.073 174.900 -0.067 0.000 1.216 227 G CA -0.468 44.573 45.100 -0.099 0.000 0.845 227 G HN 1.048 nan 8.290 nan 0.000 0.568 228 L N 1.905 123.073 121.223 -0.091 0.000 2.278 228 L HA 0.345 4.684 4.340 -0.003 0.000 0.287 228 L C 0.501 177.348 176.870 -0.040 0.000 1.072 228 L CA -0.662 54.158 54.840 -0.032 0.000 0.819 228 L CB -0.169 41.879 42.059 -0.018 0.000 1.176 228 L HN 0.767 nan 8.230 nan 0.000 0.435 229 N N 1.895 120.603 118.700 0.013 0.000 2.701 229 N HA 0.197 4.936 4.740 -0.003 0.000 0.290 229 N C -0.035 175.485 175.510 0.017 0.000 1.338 229 N CA -0.672 52.387 53.050 0.015 0.000 0.799 229 N CB 0.769 39.276 38.487 0.033 0.000 1.491 229 N HN 0.420 nan 8.380 nan 0.000 0.540 230 E N -0.553 119.614 120.200 -0.056 0.000 2.401 230 E HA -0.152 4.196 4.350 -0.003 0.000 0.199 230 E C 0.532 176.933 176.600 -0.331 0.000 1.023 230 E CA 1.517 57.789 56.400 -0.213 0.000 0.859 230 E CB -0.200 29.311 29.700 -0.315 0.000 0.780 230 E HN 0.515 nan 8.360 nan 0.000 0.523 231 H N -1.480 117.644 119.070 0.090 0.000 2.874 231 H HA 0.184 4.738 4.556 -0.003 0.000 0.264 231 H C 0.293 175.706 175.328 0.142 0.000 1.007 231 H CA 0.761 56.881 56.048 0.121 0.000 1.207 231 H CB 0.378 30.233 29.762 0.155 0.000 1.487 231 H HN 0.244 nan 8.280 nan 0.000 0.505 232 N N -0.246 118.587 118.700 0.222 0.000 2.282 232 N HA -0.076 4.662 4.740 -0.003 0.000 0.240 232 N C 0.124 175.726 175.510 0.154 0.000 1.182 232 N CA -0.339 52.826 53.050 0.191 0.000 0.874 232 N CB -0.552 38.047 38.487 0.186 0.000 1.126 232 N HN 0.224 nan 8.380 nan 0.000 0.516 233 H N 2.000 121.112 119.070 0.070 0.000 3.034 233 H HA -0.040 4.514 4.556 -0.003 0.000 0.324 233 H C -0.273 175.144 175.328 0.148 0.000 1.015 233 H CA 0.944 57.025 56.048 0.054 0.000 1.429 233 H CB 0.101 29.835 29.762 -0.047 0.000 1.429 233 H HN 0.444 nan 8.280 nan 0.000 0.585 234 H N 3.243 121.965 119.070 -0.580 0.000 2.672 234 H HA -0.204 4.350 4.556 -0.003 0.000 0.325 234 H C 1.131 176.393 175.328 -0.109 0.000 1.158 234 H CA 0.148 55.977 56.048 -0.365 0.000 1.134 234 H CB -0.372 29.158 29.762 -0.386 0.000 1.553 234 H HN 0.494 nan 8.280 nan 0.000 0.419 235 L N 0.707 121.955 121.223 0.041 0.000 2.083 235 L HA -0.057 4.282 4.340 -0.003 0.000 0.209 235 L C 1.110 178.007 176.870 0.045 0.000 1.083 235 L CA 1.609 56.491 54.840 0.070 0.000 0.752 235 L CB 0.155 42.260 42.059 0.077 0.000 0.899 235 L HN 0.327 nan 8.230 nan 0.000 0.433 236 I N 1.147 121.711 120.570 -0.009 0.000 2.281 236 I HA 0.165 4.334 4.170 -0.003 0.000 0.293 236 I C -0.196 175.892 176.117 -0.048 0.000 1.085 236 I CA 0.089 61.372 61.300 -0.029 0.000 1.257 236 I CB -0.620 37.342 38.000 -0.064 0.000 1.430 236 I HN 0.267 nan 8.210 nan 0.000 0.489 237 N N 4.355 123.065 118.700 0.017 0.000 2.592 237 N HA 0.281 5.019 4.740 -0.003 0.000 0.292 237 N C 0.787 176.327 175.510 0.050 0.000 1.260 237 N CA -0.785 52.291 53.050 0.043 0.000 0.910 237 N CB 1.349 39.916 38.487 0.133 0.000 1.257 237 N HN 0.330 nan 8.380 nan 0.000 0.569 238 D N -0.315 120.129 120.400 0.074 0.000 2.219 238 D HA -0.106 4.532 4.640 -0.003 0.000 0.205 238 D C 1.166 177.525 176.300 0.098 0.000 0.970 238 D CA 1.033 55.072 54.000 0.065 0.000 0.851 238 D CB 0.049 40.893 40.800 0.073 0.000 0.943 238 D HN 0.337 nan 8.370 nan 0.000 0.488 239 F N 1.551 121.499 119.950 -0.003 0.000 2.094 239 F HA -0.174 4.351 4.527 -0.003 0.000 0.291 239 F C 2.683 178.476 175.800 -0.012 0.000 1.109 239 F CA 2.011 60.008 58.000 -0.005 0.000 1.221 239 F CB -0.750 38.251 39.000 0.002 0.000 1.014 239 F HN -0.085 nan 8.300 nan 0.000 0.473 240 T N -1.848 112.750 114.554 0.074 0.000 2.788 240 T HA -0.140 4.208 4.350 -0.003 0.000 0.268 240 T C 2.063 176.709 174.700 -0.089 0.000 1.044 240 T CA 1.419 63.493 62.100 -0.043 0.000 1.139 240 T CB -1.294 67.610 68.868 0.059 0.000 0.867 240 T HN 0.121 nan 8.240 nan 0.000 0.454 241 V N 1.668 121.550 119.914 -0.054 0.000 2.469 241 V HA -0.130 3.989 4.120 -0.003 0.000 0.251 241 V C 2.786 178.831 176.094 -0.081 0.000 1.064 241 V CA 1.954 64.221 62.300 -0.056 0.000 1.066 241 V CB -0.734 31.065 31.823 -0.039 0.000 0.667 241 V HN 0.420 nan 8.190 nan 0.000 0.461 242 K N 0.205 120.529 120.400 -0.127 0.000 2.283 242 K HA -0.129 4.189 4.320 -0.003 0.000 0.202 242 K C 2.054 178.563 176.600 -0.150 0.000 1.048 242 K CA 1.248 57.447 56.287 -0.146 0.000 0.948 242 K CB -0.210 32.169 32.500 -0.201 0.000 0.742 242 K HN 0.607 nan 8.250 nan 0.000 0.458 243 Q N -0.655 119.040 119.800 -0.176 0.000 2.389 243 Q HA 0.080 4.419 4.340 -0.003 0.000 0.204 243 Q C 0.239 176.251 176.000 0.019 0.000 0.944 243 Q CA 0.187 55.923 55.803 -0.112 0.000 0.908 243 Q CB 0.049 28.690 28.738 -0.161 0.000 1.002 243 Q HN 0.293 nan 8.270 nan 0.000 0.493 244 M N 0.930 120.520 119.600 -0.017 0.000 2.232 244 M HA 0.094 4.572 4.480 -0.003 0.000 0.321 244 M C 0.393 176.679 176.300 -0.023 0.000 1.101 244 M CA 0.195 55.488 55.300 -0.011 0.000 1.181 244 M CB 0.545 33.126 32.600 -0.032 0.000 1.432 244 M HN 0.004 nan 8.290 nan 0.000 0.457 245 R N 0.851 121.309 120.500 -0.070 0.000 2.738 245 R HA 0.064 4.402 4.340 -0.003 0.000 0.268 245 R C 0.022 176.259 176.300 -0.105 0.000 1.062 245 R CA -0.464 55.562 56.100 -0.123 0.000 1.158 245 R CB 0.356 30.554 30.300 -0.169 0.000 1.046 245 R HN 0.490 nan 8.270 nan 0.000 0.493 246 Q N 0.842 120.577 119.800 -0.108 0.000 2.271 246 Q HA 0.056 4.394 4.340 -0.003 0.000 0.273 246 Q C 0.424 176.342 176.000 -0.137 0.000 1.051 246 Q CA 0.927 56.669 55.803 -0.102 0.000 0.901 246 Q CB 1.014 29.701 28.738 -0.085 0.000 1.174 246 Q HN 0.906 nan 8.270 nan 0.000 0.385 247 G N 2.808 111.514 108.800 -0.157 0.000 2.225 247 G HA2 -0.224 3.734 3.960 -0.003 0.000 0.264 247 G HA3 -0.224 3.734 3.960 -0.003 0.000 0.264 247 G C 0.083 174.766 174.900 -0.361 0.000 1.060 247 G CA 0.223 45.181 45.100 -0.238 0.000 0.833 247 G HN 0.813 nan 8.290 nan 0.000 0.498 248 A N -0.660 121.993 122.820 -0.278 0.000 2.279 248 A HA 0.882 5.200 4.320 -0.003 0.000 0.303 248 A C -0.052 177.362 177.584 -0.283 0.000 1.108 248 A CA -0.532 51.346 52.037 -0.266 0.000 0.830 248 A CB 0.732 19.667 19.000 -0.108 0.000 1.106 248 A HN 0.575 nan 8.150 nan 0.000 0.493 249 F N -0.101 119.817 119.950 -0.052 0.000 2.399 249 F HA 0.598 5.123 4.527 -0.003 0.000 0.328 249 F C 0.041 175.817 175.800 -0.039 0.000 1.084 249 F CA -0.611 57.353 58.000 -0.060 0.000 1.053 249 F CB 1.611 40.542 39.000 -0.115 0.000 1.209 249 F HN 0.373 nan 8.300 nan 0.000 0.502 250 L N 2.642 123.973 121.223 0.180 0.000 2.409 250 L HA 0.769 5.107 4.340 -0.003 0.000 0.272 250 L C -1.445 175.418 176.870 -0.012 0.000 0.980 250 L CA -0.569 54.302 54.840 0.051 0.000 0.826 250 L CB 1.748 43.811 42.059 0.007 0.000 1.268 250 L HN 0.338 nan 8.230 nan 0.000 0.407 251 V N 4.850 124.727 119.914 -0.062 0.000 2.604 251 V HA 0.556 4.674 4.120 -0.003 0.000 0.305 251 V C -0.640 175.335 176.094 -0.197 0.000 1.043 251 V CA -0.657 61.561 62.300 -0.137 0.000 0.888 251 V CB 1.963 33.731 31.823 -0.091 0.000 0.995 251 V HN 0.856 nan 8.190 nan 0.000 0.429 252 N N 1.683 120.225 118.700 -0.262 0.000 2.594 252 N HA 0.271 5.009 4.740 -0.003 0.000 0.280 252 N C 0.038 175.374 175.510 -0.290 0.000 1.156 252 N CA 0.071 52.951 53.050 -0.283 0.000 0.831 252 N CB 1.559 39.882 38.487 -0.273 0.000 1.379 252 N HN 0.790 nan 8.380 nan 0.000 0.536 253 T N -0.181 114.231 114.554 -0.237 0.000 3.182 253 T HA 0.393 4.741 4.350 -0.003 0.000 0.277 253 T C 0.999 175.616 174.700 -0.138 0.000 1.013 253 T CA -0.002 62.011 62.100 -0.146 0.000 0.900 253 T CB 0.737 69.611 68.868 0.009 0.000 1.098 253 T HN 0.345 nan 8.240 nan 0.000 0.543 254 A N 2.008 124.716 122.820 -0.186 0.000 2.070 254 A HA 0.695 5.013 4.320 -0.003 0.000 0.221 254 A C 0.758 178.254 177.584 -0.147 0.000 1.603 254 A CA 0.033 51.990 52.037 -0.134 0.000 0.639 254 A CB 0.400 19.321 19.000 -0.132 0.000 1.235 254 A HN 0.302 nan 8.150 nan 0.000 0.518 255 R N -1.713 118.701 120.500 -0.143 0.000 2.584 255 R HA 0.383 4.721 4.340 -0.003 0.000 0.276 255 R C 0.866 177.100 176.300 -0.110 0.000 1.046 255 R CA 0.090 56.123 56.100 -0.112 0.000 0.906 255 R CB 1.175 31.439 30.300 -0.060 0.000 1.215 255 R HN 0.458 nan 8.270 nan 0.000 0.449 256 G N 1.170 109.916 108.800 -0.091 0.000 2.442 256 G HA2 -0.231 3.727 3.960 -0.003 0.000 0.219 256 G HA3 -0.231 3.727 3.960 -0.003 0.000 0.219 256 G C 1.168 176.060 174.900 -0.013 0.000 1.141 256 G CA 1.031 46.086 45.100 -0.075 0.000 0.763 256 G HN 0.646 nan 8.290 nan 0.000 0.554 257 G N 0.392 109.219 108.800 0.046 0.000 2.653 257 G HA2 0.006 3.964 3.960 -0.003 0.000 0.212 257 G HA3 0.006 3.964 3.960 -0.003 0.000 0.212 257 G C 1.526 176.454 174.900 0.045 0.000 1.138 257 G CA 0.272 45.438 45.100 0.110 0.000 0.782 257 G HN 0.457 nan 8.290 nan 0.000 0.535 258 L N -0.148 121.068 121.223 -0.013 0.000 2.418 258 L HA 0.182 4.520 4.340 -0.003 0.000 0.218 258 L C 0.110 176.932 176.870 -0.080 0.000 1.125 258 L CA 0.019 54.840 54.840 -0.032 0.000 0.835 258 L CB 0.250 42.285 42.059 -0.039 0.000 0.953 258 L HN -0.048 nan 8.230 nan 0.000 0.454 259 V N -0.939 118.896 119.914 -0.132 0.000 2.604 259 V HA 0.198 4.316 4.120 -0.003 0.000 0.305 259 V C -0.854 174.981 176.094 -0.431 0.000 1.043 259 V CA -0.903 61.264 62.300 -0.221 0.000 0.888 259 V CB 2.081 33.800 31.823 -0.173 0.000 0.995 259 V HN -0.051 nan 8.190 nan 0.000 0.429 260 D N 2.662 122.696 120.400 -0.609 0.000 2.422 260 D HA 0.170 4.808 4.640 -0.003 0.000 0.227 260 D C 1.143 177.265 176.300 -0.297 0.000 1.190 260 D CA 0.063 53.587 54.000 -0.794 0.000 0.905 260 D CB 0.845 41.248 40.800 -0.662 0.000 1.034 260 D HN 0.627 nan 8.370 nan 0.000 0.507 261 E N 2.216 122.307 120.200 -0.183 0.000 2.187 261 E HA -0.273 4.076 4.350 -0.003 0.000 0.199 261 E C 1.431 178.018 176.600 -0.022 0.000 1.004 261 E CA 1.284 57.649 56.400 -0.057 0.000 0.813 261 E CB 0.260 29.972 29.700 0.021 0.000 0.736 261 E HN 0.520 nan 8.360 nan 0.000 0.468 262 K N 0.181 120.568 120.400 -0.022 0.000 2.002 262 K HA -0.144 4.174 4.320 -0.003 0.000 0.209 262 K C 2.236 178.833 176.600 -0.006 0.000 1.048 262 K CA 1.240 57.531 56.287 0.007 0.000 0.930 262 K CB -0.205 32.309 32.500 0.024 0.000 0.714 262 K HN 0.070 nan 8.250 nan 0.000 0.438 263 A N 1.580 124.380 122.820 -0.033 0.000 1.908 263 A HA -0.170 4.148 4.320 -0.003 0.000 0.218 263 A C 2.146 179.714 177.584 -0.027 0.000 1.181 263 A CA 1.304 53.325 52.037 -0.027 0.000 0.627 263 A CB -0.594 18.380 19.000 -0.042 0.000 0.818 263 A HN 0.248 nan 8.150 nan 0.000 0.445 264 L N -0.142 121.056 121.223 -0.041 0.000 2.017 264 L HA -0.062 4.276 4.340 -0.003 0.000 0.208 264 L C 2.672 179.542 176.870 -0.000 0.000 1.073 264 L CA 2.256 57.079 54.840 -0.028 0.000 0.745 264 L CB -1.119 40.916 42.059 -0.041 0.000 0.894 264 L HN 0.362 nan 8.230 nan 0.000 0.432 265 A N -0.741 122.088 122.820 0.014 0.000 1.873 265 A HA -0.345 3.973 4.320 -0.003 0.000 0.218 265 A C 2.270 179.867 177.584 0.022 0.000 1.193 265 A CA 2.199 54.257 52.037 0.035 0.000 0.629 265 A CB -0.947 18.082 19.000 0.048 0.000 0.826 265 A HN 0.639 nan 8.150 nan 0.000 0.447 266 Q N -0.107 119.700 119.800 0.013 0.000 2.014 266 Q HA -0.115 4.223 4.340 -0.003 0.000 0.207 266 Q C 2.066 178.064 176.000 -0.002 0.000 0.993 266 Q CA 2.876 58.683 55.803 0.007 0.000 0.850 266 Q CB -0.815 27.927 28.738 0.006 0.000 0.916 266 Q HN 0.568 nan 8.270 nan 0.000 0.417 267 A N 0.143 122.958 122.820 -0.008 0.000 1.948 267 A HA -0.192 4.126 4.320 -0.003 0.000 0.220 267 A C 2.213 179.787 177.584 -0.018 0.000 1.177 267 A CA 1.750 53.776 52.037 -0.018 0.000 0.636 267 A CB -0.887 18.098 19.000 -0.024 0.000 0.815 267 A HN 0.498 nan 8.150 nan 0.000 0.449 268 L N -1.569 119.651 121.223 -0.005 0.000 2.109 268 L HA -0.135 4.203 4.340 -0.003 0.000 0.207 268 L C 2.585 179.449 176.870 -0.011 0.000 1.086 268 L CA 1.680 56.520 54.840 -0.000 0.000 0.760 268 L CB -0.239 41.836 42.059 0.027 0.000 0.910 268 L HN 0.281 nan 8.230 nan 0.000 0.437 269 K N 0.554 120.951 120.400 -0.005 0.000 2.025 269 K HA -0.146 4.172 4.320 -0.003 0.000 0.207 269 K C 1.869 178.456 176.600 -0.022 0.000 1.049 269 K CA 1.364 57.645 56.287 -0.011 0.000 0.933 269 K CB -0.033 32.466 32.500 -0.002 0.000 0.714 269 K HN 0.259 nan 8.250 nan 0.000 0.438 270 E N -1.237 118.950 120.200 -0.020 0.000 2.338 270 E HA -0.035 4.313 4.350 -0.003 0.000 0.197 270 E C 0.873 177.451 176.600 -0.036 0.000 1.007 270 E CA 0.709 57.093 56.400 -0.025 0.000 0.849 270 E CB -0.001 29.686 29.700 -0.022 0.000 0.774 270 E HN 0.559 nan 8.360 nan 0.000 0.506 271 G N 1.330 110.104 108.800 -0.042 0.000 2.175 271 G HA2 -0.347 3.611 3.960 -0.003 0.000 0.244 271 G HA3 -0.347 3.611 3.960 -0.003 0.000 0.244 271 G C 0.907 175.766 174.900 -0.068 0.000 0.982 271 G CA 0.401 45.467 45.100 -0.058 0.000 0.641 271 G HN 0.225 nan 8.290 nan 0.000 0.527 272 R N -0.447 120.019 120.500 -0.058 0.000 2.096 272 R HA 0.143 4.481 4.340 -0.003 0.000 0.235 272 R C 1.073 177.323 176.300 -0.083 0.000 1.127 272 R CA 1.162 57.224 56.100 -0.064 0.000 0.968 272 R CB 0.020 30.289 30.300 -0.050 0.000 0.861 272 R HN 0.487 nan 8.270 nan 0.000 0.440 273 I N 0.660 121.186 120.570 -0.074 0.000 2.355 273 I HA 0.132 4.300 4.170 -0.003 0.000 0.288 273 I C 1.274 177.336 176.117 -0.092 0.000 0.999 273 I CA -0.411 60.839 61.300 -0.084 0.000 1.163 273 I CB 1.843 39.820 38.000 -0.038 0.000 1.316 273 I HN 0.041 nan 8.210 nan 0.000 0.454 274 R N 4.394 124.780 120.500 -0.189 0.000 2.152 274 R HA 0.038 4.376 4.340 -0.003 0.000 0.232 274 R C 0.546 176.861 176.300 0.026 0.000 1.117 274 R CA 0.901 56.886 56.100 -0.193 0.000 0.981 274 R CB 0.281 30.284 30.300 -0.495 0.000 0.870 274 R HN 0.873 nan 8.270 nan 0.000 0.451 275 G N -1.834 107.074 108.800 0.180 0.000 2.411 275 G HA2 0.531 4.489 3.960 -0.003 0.000 0.295 275 G HA3 0.531 4.489 3.960 -0.003 0.000 0.295 275 G C -2.056 173.056 174.900 0.352 0.000 1.542 275 G CA -0.222 45.111 45.100 0.388 0.000 0.814 275 G HN 0.271 nan 8.290 nan 0.000 0.557 276 A N -0.641 122.332 122.820 0.255 0.000 2.475 276 A HA 1.030 5.348 4.320 -0.003 0.000 0.301 276 A C -0.287 177.316 177.584 0.032 0.000 1.059 276 A CA -0.001 52.102 52.037 0.109 0.000 0.710 276 A CB 1.804 20.830 19.000 0.045 0.000 1.288 276 A HN 2.435 nan 8.150 nan 0.000 0.408 277 A N 1.928 124.674 122.820 -0.123 0.000 2.311 277 A HA 0.705 5.023 4.320 -0.003 0.000 0.306 277 A C -1.049 176.250 177.584 -0.475 0.000 1.189 277 A CA -0.291 51.549 52.037 -0.327 0.000 0.791 277 A CB 0.272 19.020 19.000 -0.421 0.000 1.172 277 A HN 0.835 nan 8.150 nan 0.000 0.481 278 L N 2.243 123.186 121.223 -0.466 0.000 2.349 278 L HA 0.423 4.761 4.340 -0.003 0.000 0.278 278 L C 0.213 176.772 176.870 -0.517 0.000 0.996 278 L CA -0.458 54.048 54.840 -0.557 0.000 0.825 278 L CB 2.054 43.704 42.059 -0.683 0.000 1.243 278 L HN 0.851 nan 8.230 nan 0.000 0.412 279 D N 1.688 121.832 120.400 -0.426 0.000 2.389 279 D HA 0.107 4.745 4.640 -0.003 0.000 0.206 279 D C -0.063 176.086 176.300 -0.251 0.000 1.055 279 D CA 0.238 54.135 54.000 -0.173 0.000 0.856 279 D CB 0.870 41.651 40.800 -0.031 0.000 0.957 279 D HN 0.251 nan 8.370 nan 0.000 0.509 280 V N -1.407 118.201 119.914 -0.511 0.000 2.876 280 V HA 0.749 4.867 4.120 -0.003 0.000 0.312 280 V C -1.298 174.418 176.094 -0.631 0.000 1.085 280 V CA -0.899 61.149 62.300 -0.419 0.000 0.945 280 V CB 1.773 33.344 31.823 -0.420 0.000 1.017 280 V HN 0.036 nan 8.190 nan 0.000 0.428 281 H N 0.302 119.286 119.070 -0.144 0.000 2.961 281 H HA 0.513 5.067 4.556 -0.003 0.000 0.371 281 H C 0.475 175.807 175.328 0.007 0.000 1.190 281 H CA -0.419 55.562 56.048 -0.113 0.000 1.138 281 H CB 1.900 31.564 29.762 -0.164 0.000 1.816 281 H HN 0.720 nan 8.280 nan 0.000 0.551 282 E N 0.711 120.997 120.200 0.144 0.000 2.086 282 E HA -0.152 4.196 4.350 -0.003 0.000 0.200 282 E C 0.171 176.871 176.600 0.166 0.000 1.012 282 E CA 1.558 58.047 56.400 0.149 0.000 0.812 282 E CB 0.152 29.946 29.700 0.158 0.000 0.743 282 E HN 0.221 nan 8.360 nan 0.000 0.453 283 S N 0.611 116.422 115.700 0.186 0.000 2.577 283 S HA 0.176 4.644 4.470 -0.003 0.000 0.294 283 S C -0.977 173.727 174.600 0.172 0.000 1.161 283 S CA -0.526 57.769 58.200 0.158 0.000 1.143 283 S CB 0.473 63.749 63.200 0.128 0.000 0.991 283 S HN 0.035 nan 8.310 nan 0.000 0.475 284 E N 3.357 123.660 120.200 0.172 0.000 2.204 284 E HA 0.447 4.796 4.350 -0.003 0.000 0.276 284 E C -2.242 174.424 176.600 0.111 0.000 0.974 284 E CA -2.132 54.374 56.400 0.177 0.000 0.815 284 E CB 0.725 30.579 29.700 0.257 0.000 1.119 284 E HN 0.463 nan 8.360 nan 0.000 0.393 285 P HA -0.045 nan 4.420 nan 0.000 0.264 285 P C -1.020 176.311 177.300 0.051 0.000 1.193 285 P CA 0.014 63.156 63.100 0.071 0.000 0.763 285 P CB 0.179 31.892 31.700 0.020 0.000 0.810 286 F N 2.297 122.162 119.950 -0.142 0.000 2.389 286 F HA 0.499 5.024 4.527 -0.003 0.000 0.337 286 F C 0.309 175.929 175.800 -0.301 0.000 1.112 286 F CA -0.042 57.762 58.000 -0.327 0.000 1.192 286 F CB 0.988 39.533 39.000 -0.759 0.000 1.185 286 F HN 0.272 nan 8.300 nan 0.000 0.552 287 S N 4.412 119.257 115.700 -1.425 0.000 2.543 287 S HA 0.371 4.839 4.470 -0.003 0.000 0.271 287 S C 0.077 173.969 174.600 -1.179 0.000 1.148 287 S CA -0.637 56.907 58.200 -1.094 0.000 0.914 287 S CB 0.428 63.361 63.200 -0.444 0.000 1.096 287 S HN 0.538 nan 8.310 nan 0.000 0.471 288 F N 2.605 122.152 119.950 -0.672 0.000 2.365 288 F HA 0.003 4.528 4.527 -0.003 0.000 0.300 288 F C 2.747 178.435 175.800 -0.187 0.000 1.090 288 F CA 1.361 59.160 58.000 -0.336 0.000 1.408 288 F CB -0.271 38.652 39.000 -0.129 0.000 1.060 288 F HN 0.711 nan 8.300 nan 0.000 0.534 289 S N -0.470 115.212 115.700 -0.029 0.000 2.428 289 S HA -0.058 4.411 4.470 -0.003 0.000 0.230 289 S C 0.641 175.224 174.600 -0.027 0.000 1.014 289 S CA 0.348 58.540 58.200 -0.013 0.000 0.957 289 S CB -0.533 62.650 63.200 -0.027 0.000 0.784 289 S HN 0.465 nan 8.310 nan 0.000 0.499 290 Q N -0.501 119.254 119.800 -0.076 0.000 2.544 290 Q HA 0.748 5.086 4.340 -0.003 0.000 0.291 290 Q C -0.083 175.903 176.000 -0.022 0.000 1.068 290 Q CA -0.420 55.360 55.803 -0.039 0.000 0.785 290 Q CB 0.966 29.679 28.738 -0.041 0.000 1.481 290 Q HN 0.754 nan 8.270 nan 0.000 0.430 291 G N -0.167 108.650 108.800 0.028 0.000 2.662 291 G HA2 -0.093 3.866 3.960 -0.003 0.000 0.686 291 G HA3 -0.093 3.866 3.960 -0.003 0.000 0.686 291 G C -2.290 172.669 174.900 0.097 0.000 1.271 291 G CA -0.465 44.681 45.100 0.076 0.000 0.816 291 G HN 0.548 nan 8.290 nan 0.000 0.608 292 P HA 0.041 nan 4.420 nan 0.000 0.225 292 P C 1.857 179.229 177.300 0.120 0.000 1.148 292 P CA 0.732 63.890 63.100 0.096 0.000 0.779 292 P CB 0.073 31.822 31.700 0.081 0.000 0.780 293 L N -1.433 119.897 121.223 0.179 0.000 2.599 293 L HA 0.044 4.382 4.340 -0.003 0.000 0.230 293 L C 0.858 177.876 176.870 0.247 0.000 1.141 293 L CA 0.041 55.021 54.840 0.233 0.000 0.877 293 L CB -0.505 41.766 42.059 0.353 0.000 1.009 293 L HN -0.072 nan 8.230 nan 0.000 0.447 294 K N 1.415 121.922 120.400 0.179 0.000 2.491 294 K HA -0.101 4.217 4.320 -0.003 0.000 0.279 294 K C 0.244 176.920 176.600 0.126 0.000 1.026 294 K CA 0.334 56.713 56.287 0.153 0.000 1.070 294 K CB 0.212 32.766 32.500 0.090 0.000 0.887 294 K HN 0.136 nan 8.250 nan 0.000 0.481 295 D N -0.189 120.282 120.400 0.118 0.000 3.018 295 D HA -0.220 4.418 4.640 -0.003 0.000 0.224 295 D C -0.284 176.055 176.300 0.065 0.000 1.185 295 D CA 1.271 55.307 54.000 0.060 0.000 0.858 295 D CB -0.976 39.843 40.800 0.032 0.000 1.112 295 D HN 0.672 nan 8.370 nan 0.000 0.415 296 A N 0.807 123.697 122.820 0.116 0.000 2.492 296 A HA 0.403 4.721 4.320 -0.003 0.000 0.254 296 A C -1.787 175.844 177.584 0.078 0.000 1.091 296 A CA -0.654 51.443 52.037 0.099 0.000 0.768 296 A CB 0.350 19.433 19.000 0.138 0.000 1.028 296 A HN -0.120 nan 8.150 nan 0.000 0.498 297 P HA 0.006 nan 4.420 nan 0.000 0.270 297 P C -0.063 177.234 177.300 -0.005 0.000 1.221 297 P CA 0.387 63.474 63.100 -0.021 0.000 0.788 297 P CB 0.065 31.737 31.700 -0.047 0.000 0.904 298 N N -1.369 117.264 118.700 -0.112 0.000 2.700 298 N HA -0.211 4.527 4.740 -0.003 0.000 0.265 298 N C -0.640 175.053 175.510 0.306 0.000 0.975 298 N CA 0.395 53.365 53.050 -0.134 0.000 0.800 298 N CB -1.436 36.917 38.487 -0.223 0.000 0.908 298 N HN 0.204 nan 8.380 nan 0.000 0.551 299 L N 0.526 121.971 121.223 0.370 0.000 2.349 299 L HA 0.609 4.947 4.340 -0.003 0.000 0.278 299 L C -0.738 176.412 176.870 0.468 0.000 0.996 299 L CA -0.741 54.336 54.840 0.394 0.000 0.825 299 L CB 1.204 43.461 42.059 0.330 0.000 1.243 299 L HN 0.188 nan 8.230 nan 0.000 0.412 300 I N 4.595 125.364 120.570 0.331 0.000 2.377 300 I HA 0.456 4.625 4.170 -0.003 0.000 0.293 300 I C -0.663 175.558 176.117 0.173 0.000 0.987 300 I CA -0.375 61.059 61.300 0.223 0.000 1.185 300 I CB 1.398 39.385 38.000 -0.021 0.000 1.341 300 I HN 0.586 nan 8.210 nan 0.000 0.455 301 C N 3.235 122.710 119.300 0.291 0.000 2.779 301 C HA 0.852 5.310 4.460 -0.003 0.000 0.314 301 C C 0.098 175.219 174.990 0.218 0.000 1.231 301 C CA -0.443 58.684 59.018 0.183 0.000 1.652 301 C CB 1.991 29.811 27.740 0.134 0.000 2.198 301 C HN 0.820 nan 8.230 nan 0.000 0.483 302 T N -1.321 113.343 114.554 0.183 0.000 2.933 302 T HA 0.509 4.857 4.350 -0.003 0.000 0.305 302 T C -2.845 171.978 174.700 0.206 0.000 1.092 302 T CA -1.299 60.920 62.100 0.199 0.000 1.008 302 T CB 1.783 70.788 68.868 0.229 0.000 1.102 302 T HN 0.516 nan 8.240 nan 0.000 0.469 303 P HA 0.094 nan 4.420 nan 0.000 0.249 303 P C 0.206 177.697 177.300 0.319 0.000 1.686 303 P CA 0.343 63.573 63.100 0.218 0.000 0.873 303 P CB -1.332 30.454 31.700 0.143 0.000 1.828 304 H N 0.281 119.468 119.070 0.196 0.000 2.756 304 H HA -0.203 4.351 4.556 -0.003 0.000 0.315 304 H C 0.186 175.684 175.328 0.283 0.000 1.210 304 H CA 0.086 56.274 56.048 0.233 0.000 1.150 304 H CB -1.025 28.901 29.762 0.274 0.000 1.463 304 H HN 0.409 nan 8.280 nan 0.000 0.427 305 A N 0.368 123.354 122.820 0.277 0.000 2.430 305 A HA 0.608 4.926 4.320 -0.003 0.000 0.243 305 A C 2.105 179.649 177.584 -0.066 0.000 1.254 305 A CA 0.559 52.579 52.037 -0.028 0.000 0.914 305 A CB -0.077 18.880 19.000 -0.071 0.000 0.998 305 A HN 0.682 nan 8.150 nan 0.000 0.515 306 A N 0.610 123.520 122.820 0.150 0.000 1.948 306 A HA -0.179 4.139 4.320 -0.003 0.000 0.220 306 A C 1.967 179.627 177.584 0.128 0.000 1.177 306 A CA 1.620 53.734 52.037 0.129 0.000 0.636 306 A CB -0.903 18.206 19.000 0.182 0.000 0.815 306 A HN 1.060 nan 8.150 nan 0.000 0.449 307 W N -2.020 119.363 121.300 0.138 0.000 2.584 307 W HA 0.105 4.764 4.660 -0.002 0.000 0.264 307 W C 0.550 177.138 176.519 0.115 0.000 1.264 307 W CA 0.098 57.510 57.345 0.111 0.000 1.306 307 W CB -1.029 28.502 29.460 0.118 0.000 1.110 307 W HN 0.298 nan 8.180 nan 0.000 0.606 308 Y N 3.698 123.438 120.300 -0.933 0.000 2.397 308 Y HA 0.330 4.878 4.550 -0.003 0.000 0.335 308 Y C 0.223 175.899 175.900 -0.374 0.000 1.213 308 Y CA 0.555 58.073 58.100 -0.970 0.000 1.391 308 Y CB 0.837 38.559 38.460 -1.230 0.000 1.293 308 Y HN 0.039 nan 8.280 nan 0.000 0.557 309 S N 3.560 118.361 115.700 -1.497 0.000 2.596 309 S HA 0.095 4.563 4.470 -0.003 0.000 0.305 309 S C 0.199 174.217 174.600 -0.970 0.000 1.086 309 S CA -0.382 57.179 58.200 -1.065 0.000 0.909 309 S CB 0.603 63.541 63.200 -0.437 0.000 1.106 309 S HN 0.934 nan 8.310 nan 0.000 0.450 310 E N 2.346 122.106 120.200 -0.733 0.000 2.114 310 E HA -0.305 4.043 4.350 -0.003 0.000 0.199 310 E C 1.526 178.053 176.600 -0.122 0.000 1.008 310 E CA 2.239 58.487 56.400 -0.252 0.000 0.810 310 E CB -0.233 29.422 29.700 -0.075 0.000 0.739 310 E HN 0.807 nan 8.360 nan 0.000 0.456 311 Q N -0.231 119.491 119.800 -0.131 0.000 2.084 311 Q HA -0.151 4.187 4.340 -0.003 0.000 0.202 311 Q C 2.273 178.264 176.000 -0.015 0.000 0.978 311 Q CA 1.410 57.181 55.803 -0.053 0.000 0.844 311 Q CB -0.163 28.542 28.738 -0.054 0.000 0.898 311 Q HN 0.431 nan 8.270 nan 0.000 0.426 312 A N 0.318 123.117 122.820 -0.035 0.000 1.898 312 A HA -0.183 4.135 4.320 -0.003 0.000 0.216 312 A C 2.190 179.880 177.584 0.176 0.000 1.181 312 A CA 1.620 53.697 52.037 0.067 0.000 0.620 312 A CB -0.730 18.323 19.000 0.088 0.000 0.819 312 A HN 0.296 nan 8.150 nan 0.000 0.442 313 S N -0.269 115.555 115.700 0.207 0.000 2.353 313 S HA -0.151 4.317 4.470 -0.003 0.000 0.222 313 S C 1.926 176.665 174.600 0.230 0.000 1.035 313 S CA 1.577 60.005 58.200 0.380 0.000 1.025 313 S CB -0.529 62.943 63.200 0.452 0.000 0.902 313 S HN 0.480 nan 8.310 nan 0.000 0.440 314 I N 1.259 121.915 120.570 0.143 0.000 2.163 314 I HA -0.198 3.971 4.170 -0.003 0.000 0.243 314 I C 2.723 178.891 176.117 0.084 0.000 1.085 314 I CA 1.803 63.163 61.300 0.100 0.000 1.347 314 I CB -0.502 37.535 38.000 0.061 0.000 1.044 314 I HN 0.490 nan 8.210 nan 0.000 0.408 315 E N 1.381 121.625 120.200 0.074 0.000 2.038 315 E HA -0.289 4.059 4.350 -0.003 0.000 0.195 315 E C 2.371 179.009 176.600 0.063 0.000 1.000 315 E CA 2.141 58.576 56.400 0.058 0.000 0.803 315 E CB -0.125 29.605 29.700 0.050 0.000 0.750 315 E HN 0.547 nan 8.360 nan 0.000 0.448 316 M N -0.744 118.910 119.600 0.090 0.000 2.229 316 M HA -0.070 4.408 4.480 -0.003 0.000 0.264 316 M C 2.077 178.409 176.300 0.055 0.000 1.063 316 M CA 1.377 56.720 55.300 0.072 0.000 1.114 316 M CB -0.220 32.433 32.600 0.089 0.000 1.387 316 M HN -0.110 nan 8.290 nan 0.000 0.420 317 R N 0.977 121.526 120.500 0.082 0.000 2.073 317 R HA -0.017 4.321 4.340 -0.003 0.000 0.229 317 R C 2.080 178.401 176.300 0.034 0.000 1.120 317 R CA 1.787 57.924 56.100 0.063 0.000 0.967 317 R CB -0.264 30.100 30.300 0.107 0.000 0.862 317 R HN 0.596 nan 8.270 nan 0.000 0.436 318 E N 0.293 120.515 120.200 0.037 0.000 2.106 318 E HA -0.206 4.142 4.350 -0.003 0.000 0.192 318 E C 1.784 178.391 176.600 0.011 0.000 0.984 318 E CA 0.904 57.318 56.400 0.023 0.000 0.806 318 E CB 0.068 29.782 29.700 0.024 0.000 0.750 318 E HN 0.186 nan 8.360 nan 0.000 0.458 319 E N 1.343 121.551 120.200 0.013 0.000 2.051 319 E HA -0.154 4.194 4.350 -0.003 0.000 0.192 319 E C 1.921 178.514 176.600 -0.011 0.000 0.991 319 E CA 1.478 57.880 56.400 0.002 0.000 0.799 319 E CB -0.290 29.414 29.700 0.007 0.000 0.748 319 E HN 0.211 nan 8.360 nan 0.000 0.449 320 A N 0.950 123.758 122.820 -0.019 0.000 1.883 320 A HA -0.119 4.199 4.320 -0.003 0.000 0.217 320 A C 2.477 180.039 177.584 -0.037 0.000 1.186 320 A CA 2.457 54.469 52.037 -0.042 0.000 0.624 320 A CB -1.194 17.765 19.000 -0.068 0.000 0.822 320 A HN 0.395 nan 8.150 nan 0.000 0.444 321 A N -0.442 122.364 122.820 -0.023 0.000 1.883 321 A HA -0.219 4.099 4.320 -0.003 0.000 0.217 321 A C 2.266 179.841 177.584 -0.015 0.000 1.186 321 A CA 1.771 53.798 52.037 -0.016 0.000 0.624 321 A CB -0.515 18.483 19.000 -0.003 0.000 0.822 321 A HN 0.545 nan 8.150 nan 0.000 0.444 322 R N -1.071 119.422 120.500 -0.012 0.000 2.096 322 R HA -0.151 4.188 4.340 -0.003 0.000 0.235 322 R C 2.257 178.546 176.300 -0.018 0.000 1.127 322 R CA 1.519 57.612 56.100 -0.012 0.000 0.968 322 R CB -0.181 30.114 30.300 -0.008 0.000 0.861 322 R HN 0.680 nan 8.270 nan 0.000 0.440 323 E N 0.820 121.005 120.200 -0.025 0.000 2.051 323 E HA -0.157 4.191 4.350 -0.003 0.000 0.192 323 E C 1.751 178.330 176.600 -0.035 0.000 0.991 323 E CA 1.105 57.485 56.400 -0.033 0.000 0.799 323 E CB -0.050 29.625 29.700 -0.042 0.000 0.748 323 E HN 0.101 nan 8.360 nan 0.000 0.449 324 I N 0.829 121.377 120.570 -0.036 0.000 2.163 324 I HA -0.267 3.901 4.170 -0.003 0.000 0.243 324 I C 2.573 178.675 176.117 -0.025 0.000 1.085 324 I CA 1.553 62.832 61.300 -0.035 0.000 1.347 324 I CB -1.025 36.955 38.000 -0.033 0.000 1.044 324 I HN 0.234 nan 8.210 nan 0.000 0.408 325 R N 0.957 121.446 120.500 -0.019 0.000 2.083 325 R HA -0.187 4.151 4.340 -0.003 0.000 0.237 325 R C 2.484 178.775 176.300 -0.015 0.000 1.137 325 R CA 1.607 57.699 56.100 -0.013 0.000 0.951 325 R CB -0.127 30.167 30.300 -0.009 0.000 0.851 325 R HN 0.246 nan 8.270 nan 0.000 0.434 326 R N -0.137 120.352 120.500 -0.017 0.000 2.083 326 R HA -0.115 4.223 4.340 -0.003 0.000 0.237 326 R C 2.394 178.682 176.300 -0.020 0.000 1.137 326 R CA 1.611 57.700 56.100 -0.018 0.000 0.951 326 R CB -0.470 29.818 30.300 -0.020 0.000 0.851 326 R HN 0.315 nan 8.270 nan 0.000 0.434 327 A N 1.016 123.821 122.820 -0.025 0.000 1.877 327 A HA -0.150 4.168 4.320 -0.003 0.000 0.216 327 A C 2.169 179.740 177.584 -0.022 0.000 1.186 327 A CA 1.376 53.397 52.037 -0.028 0.000 0.620 327 A CB -0.493 18.485 19.000 -0.036 0.000 0.822 327 A HN 0.215 nan 8.150 nan 0.000 0.443 328 I N -1.478 119.081 120.570 -0.018 0.000 2.439 328 I HA -0.133 4.035 4.170 -0.003 0.000 0.251 328 I C 2.584 178.695 176.117 -0.010 0.000 1.139 328 I CA 1.685 62.977 61.300 -0.013 0.000 1.438 328 I CB -0.138 37.855 38.000 -0.010 0.000 1.085 328 I HN 0.393 nan 8.210 nan 0.000 0.427 329 T N -0.528 114.020 114.554 -0.010 0.000 3.051 329 T HA 0.190 4.538 4.350 -0.003 0.000 0.255 329 T C 1.025 175.719 174.700 -0.009 0.000 1.085 329 T CA 0.759 62.855 62.100 -0.008 0.000 1.109 329 T CB -0.056 68.808 68.868 -0.007 0.000 0.921 329 T HN 0.412 nan 8.240 nan 0.000 0.488 330 G N 0.834 109.627 108.800 -0.012 0.000 3.271 330 G HA2 0.581 4.539 3.960 -0.003 0.000 0.174 330 G HA3 0.581 4.539 3.960 -0.003 0.000 0.174 330 G C -0.744 174.148 174.900 -0.013 0.000 1.385 330 G CA -0.553 44.540 45.100 -0.012 0.000 0.979 330 G HN 0.220 nan 8.290 nan 0.000 0.610 331 R N -0.389 120.102 120.500 -0.015 0.000 2.686 331 R HA 0.427 4.765 4.340 -0.003 0.000 0.283 331 R C -1.152 175.135 176.300 -0.020 0.000 0.978 331 R CA -0.750 55.340 56.100 -0.016 0.000 0.897 331 R CB 1.885 32.176 30.300 -0.014 0.000 1.192 331 R HN 0.271 nan 8.270 nan 0.000 0.457 332 I N 4.465 125.022 120.570 -0.022 0.000 2.365 332 I HA 0.258 4.426 4.170 -0.003 0.000 0.291 332 I C -1.119 174.983 176.117 -0.024 0.000 1.004 332 I CA -2.206 59.078 61.300 -0.027 0.000 1.311 332 I CB 1.049 39.032 38.000 -0.029 0.000 1.401 332 I HN 0.381 nan 8.210 nan 0.000 0.491 333 P HA 0.180 nan 4.420 nan 0.000 0.269 333 P C 0.276 177.558 177.300 -0.031 0.000 1.478 333 P CA -0.002 63.078 63.100 -0.034 0.000 1.045 333 P CB 0.659 32.336 31.700 -0.038 0.000 1.512 334 D N 0.468 120.853 120.400 -0.025 0.000 2.144 334 D HA -0.081 4.557 4.640 -0.003 0.000 0.199 334 D C 1.463 177.749 176.300 -0.022 0.000 0.984 334 D CA 1.292 55.278 54.000 -0.022 0.000 0.834 334 D CB -0.078 40.711 40.800 -0.018 0.000 0.955 334 D HN 0.167 nan 8.370 nan 0.000 0.465 335 S N 0.172 115.858 115.700 -0.023 0.000 2.527 335 S HA 0.071 4.540 4.470 -0.003 0.000 0.222 335 S C 1.110 175.695 174.600 -0.026 0.000 0.985 335 S CA -0.109 58.078 58.200 -0.022 0.000 0.921 335 S CB 0.262 63.450 63.200 -0.020 0.000 0.772 335 S HN 0.165 nan 8.310 nan 0.000 0.529 336 L N 1.626 122.830 121.223 -0.032 0.000 2.439 336 L HA 0.236 4.575 4.340 -0.003 0.000 0.269 336 L C 1.293 178.141 176.870 -0.036 0.000 1.179 336 L CA -0.042 54.776 54.840 -0.038 0.000 0.828 336 L CB 0.500 42.529 42.059 -0.049 0.000 1.106 336 L HN 0.000 nan 8.230 nan 0.000 0.467 337 K N 0.971 121.349 120.400 -0.036 0.000 2.335 337 K HA 0.153 4.471 4.320 -0.003 0.000 0.195 337 K C 0.149 176.727 176.600 -0.037 0.000 1.058 337 K CA 0.337 56.605 56.287 -0.031 0.000 0.988 337 K CB 0.444 32.930 32.500 -0.023 0.000 0.880 337 K HN 0.542 nan 8.250 nan 0.000 0.513 338 N N 0.873 119.543 118.700 -0.049 0.000 2.642 338 N HA 0.061 4.799 4.740 -0.003 0.000 0.308 338 N C -1.293 174.155 175.510 -0.103 0.000 1.914 338 N CA -0.162 52.850 53.050 -0.062 0.000 0.893 338 N CB 0.879 39.338 38.487 -0.047 0.000 1.322 338 N HN 0.028 nan 8.380 nan 0.000 0.490 339 C N 1.399 120.638 119.300 -0.103 0.000 2.514 339 C HA 0.295 4.753 4.460 -0.003 0.000 0.392 339 C C 1.912 176.795 174.990 -0.177 0.000 1.294 339 C CA -0.311 58.626 59.018 -0.134 0.000 1.957 339 C CB -0.465 27.217 27.740 -0.097 0.000 2.541 339 C HN 0.445 nan 8.230 nan 0.000 0.569 340 V N 3.540 123.282 119.914 -0.286 0.000 3.427 340 V HA 0.336 4.454 4.120 -0.003 0.000 0.305 340 V C 0.647 176.595 176.094 -0.244 0.000 1.412 340 V CA 0.558 62.629 62.300 -0.382 0.000 1.086 340 V CB -0.654 30.576 31.823 -0.989 0.000 0.964 340 V HN 0.929 nan 8.190 nan 0.000 0.439 341 N N -0.607 118.009 118.700 -0.141 0.000 2.588 341 N HA 0.219 4.958 4.740 -0.003 0.000 0.298 341 N C 0.574 176.081 175.510 -0.006 0.000 1.718 341 N CA -0.391 52.652 53.050 -0.012 0.000 0.888 341 N CB 0.390 38.881 38.487 0.006 0.000 1.389 341 N HN 0.327 nan 8.380 nan 0.000 0.491 342 K N 0.432 120.803 120.400 -0.049 0.000 2.097 342 K HA -0.090 4.228 4.320 -0.003 0.000 0.206 342 K C 0.557 177.114 176.600 -0.071 0.000 1.049 342 K CA 1.549 57.804 56.287 -0.053 0.000 0.933 342 K CB 0.139 32.605 32.500 -0.057 0.000 0.717 342 K HN 0.201 nan 8.250 nan 0.000 0.442 343 D N 0.161 120.487 120.400 -0.123 0.000 2.149 343 D HA -0.159 4.479 4.640 -0.003 0.000 0.198 343 D C 1.402 177.519 176.300 -0.305 0.000 0.990 343 D CA 1.219 55.077 54.000 -0.237 0.000 0.839 343 D CB -0.209 40.381 40.800 -0.350 0.000 0.948 343 D HN 0.386 nan 8.370 nan 0.000 0.460 344 H N -0.359 118.696 119.070 -0.025 0.000 2.536 344 H HA 0.207 4.761 4.556 -0.004 0.000 0.276 344 H C 1.856 177.169 175.328 -0.025 0.000 1.019 344 H CA 0.025 56.060 56.048 -0.021 0.000 1.159 344 H CB 0.726 30.476 29.762 -0.021 0.000 1.373 344 H HN 0.179 nan 8.280 nan 0.000 0.584 345 L N -0.533 120.707 121.223 0.029 0.000 2.453 345 L HA 0.283 4.621 4.340 -0.003 0.000 0.190 345 L C 1.118 177.985 176.870 -0.004 0.000 1.093 345 L CA 1.164 56.011 54.840 0.011 0.000 0.834 345 L CB 0.470 42.524 42.059 -0.008 0.000 1.090 345 L HN 0.376 nan 8.230 nan 0.000 0.489 346 T N 0.000 114.542 114.554 -0.020 0.000 3.816 346 T HA 0.000 4.348 4.350 -0.003 0.000 0.228 346 T CA 0.000 nan 62.100 nan 0.000 1.349 346 T CB 0.000 nan 68.868 nan 0.000 0.612 346 T HN 0.000 nan 8.240 nan 0.000 0.658