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 3o01_1_A DATA FIRST_RESID 36 DATA SEQUENCE GHMEHRGTDI ISLSQAATKI HQAQQTLQST PPISEENNDE RTLARQQLTS DATA SEQUENCE SLNALAKSGV SLSAEQNENL RSAFXXXXXX XXXXXXXXXX XXXXXXXXIW DATA SEQUENCE DMVSQNISAI GDSYLGVYEN VVAVYTDFYQ AFSDILSKMG GWLLPGKDGN DATA SEQUENCE TVKLDVTSLK NDLNSLVNKY NQINSNTVLF PAQSGSGVKV ATEAEARQWL DATA SEQUENCE SELNLPNSSL KSYGSGYVVT VDLTPLQKMV QDIDGLGAPG KDSKLEMDNA DATA SEQUENCE KYQAWQSGFK AQEENMKTTL QTLTQKYSNA NSLYDNLVKV LSSTISSSLE DATA SEQUENCE TAKSFLQ 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 36 G HA2 0.000 nan 3.960 nan 0.000 0.244 36 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 36 G C 0.000 174.999 174.900 0.165 0.000 0.946 36 G CA 0.000 45.191 45.100 0.152 0.000 0.502 37 H N 0.107 119.193 119.070 0.028 0.000 2.563 37 H HA 0.359 4.915 4.556 -0.000 0.000 0.264 37 H C 0.784 176.124 175.328 0.020 0.000 0.957 37 H CA -0.509 55.550 56.048 0.018 0.000 1.173 37 H CB -0.151 29.619 29.762 0.014 0.000 1.420 37 H HN 0.250 nan 8.280 nan 0.000 0.551 38 M N 2.517 121.857 119.600 -0.432 0.000 2.156 38 M HA 0.165 4.645 4.480 -0.000 0.000 0.345 38 M C -0.293 175.951 176.300 -0.094 0.000 1.398 38 M CA 0.273 55.367 55.300 -0.343 0.000 1.148 38 M CB 1.154 33.597 32.600 -0.263 0.000 1.663 38 M HN 0.119 nan 8.290 nan 0.000 0.464 39 E N 1.857 121.988 120.200 -0.114 0.000 2.349 39 E HA 0.203 4.553 4.350 -0.000 0.000 0.262 39 E C -0.621 175.926 176.600 -0.088 0.000 1.088 39 E CA -0.259 56.040 56.400 -0.168 0.000 0.899 39 E CB 0.689 30.302 29.700 -0.145 0.000 1.044 39 E HN 0.636 nan 8.360 nan 0.000 0.420 40 H N -0.467 118.584 119.070 -0.032 0.000 2.806 40 H HA 0.311 4.867 4.556 -0.000 0.000 0.218 40 H C 0.082 175.401 175.328 -0.015 0.000 1.392 40 H CA -0.493 55.539 56.048 -0.027 0.000 1.358 40 H CB 0.009 29.755 29.762 -0.026 0.000 1.944 40 H HN 0.329 nan 8.280 nan 0.000 0.530 41 R N 0.726 121.201 120.500 -0.042 0.000 2.091 41 R HA -0.088 4.252 4.340 -0.000 0.000 0.238 41 R C 2.296 178.613 176.300 0.028 0.000 1.136 41 R CA 1.635 57.720 56.100 -0.024 0.000 0.959 41 R CB -0.265 30.018 30.300 -0.028 0.000 0.856 41 R HN 0.675 nan 8.270 nan 0.000 0.437 42 G N 0.325 109.146 108.800 0.036 0.000 2.446 42 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.217 42 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.217 42 G C 1.328 176.255 174.900 0.045 0.000 1.168 42 G CA 1.491 46.611 45.100 0.033 0.000 0.771 42 G HN 0.295 nan 8.290 nan 0.000 0.551 43 T N 0.935 115.535 114.554 0.075 0.000 2.821 43 T HA -0.045 4.305 4.350 -0.000 0.000 0.267 43 T C 1.946 176.692 174.700 0.075 0.000 1.046 43 T CA 1.376 63.514 62.100 0.063 0.000 1.139 43 T CB -0.258 68.637 68.868 0.046 0.000 0.871 43 T HN 0.159 nan 8.240 nan 0.000 0.454 44 D N 1.178 121.654 120.400 0.127 0.000 2.117 44 D HA -0.007 4.633 4.640 -0.000 0.000 0.197 44 D C 2.031 178.359 176.300 0.047 0.000 0.987 44 D CA 0.732 54.789 54.000 0.096 0.000 0.829 44 D CB -0.395 40.454 40.800 0.082 0.000 0.961 44 D HN 0.356 nan 8.370 nan 0.000 0.460 45 I N 0.472 121.066 120.570 0.039 0.000 2.226 45 I HA -0.216 3.954 4.170 -0.000 0.000 0.245 45 I C 2.350 178.478 176.117 0.018 0.000 1.100 45 I CA 0.696 62.012 61.300 0.027 0.000 1.374 45 I CB -0.120 37.896 38.000 0.026 0.000 1.057 45 I HN -0.033 nan 8.210 nan 0.000 0.413 46 I N 0.038 120.617 120.570 0.015 0.000 2.179 46 I HA -0.300 3.870 4.170 -0.000 0.000 0.242 46 I C 2.652 178.763 176.117 -0.009 0.000 1.088 46 I CA 1.381 62.683 61.300 0.004 0.000 1.357 46 I CB -0.343 37.658 38.000 0.002 0.000 1.051 46 I HN 0.155 nan 8.210 nan 0.000 0.409 47 S N 0.860 116.553 115.700 -0.012 0.000 2.359 47 S HA -0.150 4.320 4.470 -0.000 0.000 0.224 47 S C 1.999 176.566 174.600 -0.055 0.000 1.035 47 S CA 1.370 59.547 58.200 -0.038 0.000 1.018 47 S CB -0.401 62.777 63.200 -0.038 0.000 0.876 47 S HN 0.311 nan 8.310 nan 0.000 0.448 48 L N 1.564 122.768 121.223 -0.031 0.000 2.056 48 L HA -0.100 4.240 4.340 -0.000 0.000 0.207 48 L C 2.748 179.600 176.870 -0.031 0.000 1.078 48 L CA 1.379 56.199 54.840 -0.034 0.000 0.749 48 L CB -0.646 41.416 42.059 0.006 0.000 0.901 48 L HN 0.421 nan 8.230 nan 0.000 0.433 49 S N -1.100 114.593 115.700 -0.011 0.000 2.383 49 S HA -0.218 4.252 4.470 -0.000 0.000 0.227 49 S C 1.872 176.465 174.600 -0.013 0.000 1.026 49 S CA 0.749 58.948 58.200 -0.001 0.000 0.981 49 S CB -0.352 62.858 63.200 0.015 0.000 0.818 49 S HN 0.431 nan 8.310 nan 0.000 0.472 50 Q N 1.287 121.071 119.800 -0.025 0.000 2.061 50 Q HA -0.061 4.279 4.340 -0.000 0.000 0.204 50 Q C 2.636 178.604 176.000 -0.054 0.000 0.984 50 Q CA 1.640 57.423 55.803 -0.033 0.000 0.846 50 Q CB -0.602 28.111 28.738 -0.042 0.000 0.902 50 Q HN 0.771 nan 8.270 nan 0.000 0.421 51 A N 1.034 123.803 122.820 -0.086 0.000 1.858 51 A HA -0.176 4.144 4.320 -0.000 0.000 0.216 51 A C 2.326 179.842 177.584 -0.114 0.000 1.190 51 A CA 1.730 53.694 52.037 -0.122 0.000 0.617 51 A CB -1.052 17.836 19.000 -0.186 0.000 0.827 51 A HN 0.434 nan 8.150 nan 0.000 0.443 52 A N -1.074 121.681 122.820 -0.108 0.000 1.917 52 A HA -0.175 4.145 4.320 -0.000 0.000 0.219 52 A C 2.318 179.819 177.584 -0.139 0.000 1.182 52 A CA 2.599 54.537 52.037 -0.165 0.000 0.633 52 A CB -1.388 17.567 19.000 -0.076 0.000 0.819 52 A HN 0.463 nan 8.150 nan 0.000 0.448 53 T N -0.180 114.365 114.554 -0.015 0.000 2.737 53 T HA -0.087 4.263 4.350 -0.000 0.000 0.265 53 T C 1.967 176.690 174.700 0.038 0.000 1.038 53 T CA 1.462 63.594 62.100 0.053 0.000 1.144 53 T CB -0.131 68.762 68.868 0.042 0.000 0.866 53 T HN 0.374 nan 8.240 nan 0.000 0.434 54 K N 1.079 121.477 120.400 -0.004 0.000 2.097 54 K HA 0.112 4.432 4.320 -0.000 0.000 0.205 54 K C 2.206 178.813 176.600 0.011 0.000 1.050 54 K CA 0.910 57.198 56.287 0.003 0.000 0.938 54 K CB -0.688 31.800 32.500 -0.020 0.000 0.718 54 K HN 0.391 nan 8.250 nan 0.000 0.442 55 I N 0.124 120.673 120.570 -0.036 0.000 2.179 55 I HA -0.278 3.892 4.170 -0.000 0.000 0.242 55 I C 2.244 178.380 176.117 0.032 0.000 1.088 55 I CA 1.347 62.627 61.300 -0.033 0.000 1.357 55 I CB -0.345 37.590 38.000 -0.109 0.000 1.051 55 I HN 0.281 nan 8.210 nan 0.000 0.409 56 H N 0.002 119.097 119.070 0.043 0.000 2.353 56 H HA -0.178 4.378 4.556 0.000 0.000 0.300 56 H C 2.350 177.704 175.328 0.044 0.000 1.090 56 H CA 1.164 57.238 56.048 0.044 0.000 1.327 56 H CB 0.099 29.881 29.762 0.033 0.000 1.383 56 H HN 0.383 nan 8.280 nan 0.000 0.508 57 Q N 0.100 119.996 119.800 0.161 0.000 2.084 57 Q HA -0.131 4.209 4.340 -0.000 0.000 0.202 57 Q C 2.642 178.698 176.000 0.094 0.000 0.978 57 Q CA 1.035 56.900 55.803 0.103 0.000 0.844 57 Q CB -0.030 28.751 28.738 0.072 0.000 0.898 57 Q HN 0.477 nan 8.270 nan 0.000 0.426 58 A N 0.945 123.823 122.820 0.097 0.000 1.902 58 A HA -0.279 4.041 4.320 -0.000 0.000 0.217 58 A C 2.008 179.668 177.584 0.127 0.000 1.181 58 A CA 1.670 53.770 52.037 0.105 0.000 0.623 58 A CB -0.612 18.458 19.000 0.117 0.000 0.818 58 A HN 0.404 nan 8.150 nan 0.000 0.443 59 Q N -0.684 119.205 119.800 0.149 0.000 2.084 59 Q HA -0.261 4.079 4.340 -0.000 0.000 0.202 59 Q C 2.240 178.314 176.000 0.122 0.000 0.978 59 Q CA 1.813 57.713 55.803 0.160 0.000 0.844 59 Q CB -0.188 28.662 28.738 0.187 0.000 0.898 59 Q HN 0.790 nan 8.270 nan 0.000 0.426 60 Q N -0.597 119.268 119.800 0.107 0.000 2.077 60 Q HA -0.183 4.157 4.340 -0.000 0.000 0.206 60 Q C 2.098 178.138 176.000 0.067 0.000 0.989 60 Q CA 2.196 58.043 55.803 0.074 0.000 0.853 60 Q CB -0.113 28.661 28.738 0.059 0.000 0.907 60 Q HN 0.411 nan 8.270 nan 0.000 0.418 61 T N 1.222 115.817 114.554 0.069 0.000 2.684 61 T HA -0.129 4.221 4.350 -0.000 0.000 0.267 61 T C 1.767 176.507 174.700 0.066 0.000 1.036 61 T CA 1.032 63.168 62.100 0.059 0.000 1.148 61 T CB -0.210 68.690 68.868 0.054 0.000 0.863 61 T HN 0.200 nan 8.240 nan 0.000 0.436 62 L N 0.713 121.984 121.223 0.080 0.000 2.291 62 L HA -0.040 4.300 4.340 -0.000 0.000 0.214 62 L C 2.707 179.634 176.870 0.096 0.000 1.120 62 L CA 0.785 55.675 54.840 0.083 0.000 0.799 62 L CB -0.352 41.761 42.059 0.090 0.000 0.925 62 L HN 0.197 nan 8.230 nan 0.000 0.446 63 Q N -0.846 119.006 119.800 0.087 0.000 2.376 63 Q HA -0.000 4.340 4.340 -0.000 0.000 0.206 63 Q C 2.267 178.309 176.000 0.069 0.000 0.921 63 Q CA 1.285 57.134 55.803 0.076 0.000 0.911 63 Q CB 0.316 29.093 28.738 0.066 0.000 1.032 63 Q HN 0.540 nan 8.270 nan 0.000 0.510 64 S N -1.367 114.370 115.700 0.062 0.000 2.505 64 S HA 0.125 4.595 4.470 -0.000 0.000 0.216 64 S C 0.769 175.397 174.600 0.046 0.000 1.018 64 S CA -0.319 57.910 58.200 0.049 0.000 0.911 64 S CB 0.264 63.487 63.200 0.039 0.000 0.818 64 S HN 0.008 nan 8.310 nan 0.000 0.497 65 T N 5.856 120.441 114.554 0.052 0.000 2.727 65 T HA 0.468 4.818 4.350 -0.000 0.000 0.298 65 T C -2.778 171.941 174.700 0.033 0.000 0.942 65 T CA -1.274 60.848 62.100 0.037 0.000 0.997 65 T CB 1.231 70.118 68.868 0.032 0.000 0.917 65 T HN 0.286 nan 8.240 nan 0.000 0.487 66 P HA 0.252 nan 4.420 nan 0.000 0.275 66 P C -2.598 174.643 177.300 -0.100 0.000 1.227 66 P CA -2.039 61.039 63.100 -0.037 0.000 0.781 66 P CB 0.387 32.069 31.700 -0.030 0.000 0.906 67 P HA 0.135 nan 4.420 nan 0.000 0.218 67 P C 0.326 177.520 177.300 -0.177 0.000 1.793 67 P CA -0.181 62.773 63.100 -0.243 0.000 0.941 67 P CB -0.782 30.619 31.700 -0.499 0.000 1.919 68 I N -1.978 118.534 120.570 -0.098 0.000 4.018 68 I HA 0.277 4.447 4.170 -0.000 0.000 0.337 68 I C 0.322 176.430 176.117 -0.015 0.000 1.327 68 I CA -0.569 60.701 61.300 -0.051 0.000 1.100 68 I CB -0.244 37.735 38.000 -0.034 0.000 1.025 68 I HN -0.019 nan 8.210 nan 0.000 0.396 69 S N -1.203 114.486 115.700 -0.018 0.000 2.615 69 S HA 0.403 4.873 4.470 -0.000 0.000 0.269 69 S C 0.460 175.055 174.600 -0.008 0.000 1.161 69 S CA -0.389 57.810 58.200 -0.002 0.000 0.817 69 S CB 1.528 64.730 63.200 0.002 0.000 1.131 69 S HN 0.232 nan 8.310 nan 0.000 0.467 70 E N 0.621 120.820 120.200 -0.003 0.000 2.072 70 E HA -0.182 4.168 4.350 -0.000 0.000 0.191 70 E C 1.619 178.215 176.600 -0.006 0.000 0.985 70 E CA 1.376 57.772 56.400 -0.007 0.000 0.801 70 E CB -0.175 29.521 29.700 -0.006 0.000 0.750 70 E HN 0.773 nan 8.360 nan 0.000 0.452 71 E N 0.130 120.328 120.200 -0.003 0.000 2.051 71 E HA -0.234 4.116 4.350 -0.000 0.000 0.192 71 E C 1.847 178.446 176.600 -0.002 0.000 0.991 71 E CA 1.521 57.920 56.400 -0.001 0.000 0.799 71 E CB 0.014 29.715 29.700 0.001 0.000 0.748 71 E HN 0.198 nan 8.360 nan 0.000 0.449 72 N N 0.896 119.593 118.700 -0.005 0.000 2.120 72 N HA -0.131 4.609 4.740 -0.000 0.000 0.188 72 N C 1.435 176.940 175.510 -0.008 0.000 1.024 72 N CA 1.218 54.264 53.050 -0.006 0.000 0.852 72 N CB -0.384 38.094 38.487 -0.015 0.000 1.003 72 N HN 0.200 nan 8.380 nan 0.000 0.424 73 N N 0.941 119.632 118.700 -0.014 0.000 2.244 73 N HA -0.089 4.651 4.740 -0.000 0.000 0.183 73 N C 0.852 176.360 175.510 -0.004 0.000 1.016 73 N CA 0.721 53.764 53.050 -0.013 0.000 0.866 73 N CB -0.353 38.122 38.487 -0.020 0.000 0.980 73 N HN 0.249 nan 8.380 nan 0.000 0.430 74 D N 1.283 121.680 120.400 -0.003 0.000 2.116 74 D HA -0.155 4.485 4.640 -0.000 0.000 0.193 74 D C 1.713 178.016 176.300 0.005 0.000 0.998 74 D CA 1.082 55.082 54.000 0.001 0.000 0.836 74 D CB -0.180 40.620 40.800 0.000 0.000 0.951 74 D HN 0.465 nan 8.370 nan 0.000 0.449 75 E N 0.273 120.477 120.200 0.006 0.000 2.051 75 E HA -0.132 4.218 4.350 -0.000 0.000 0.192 75 E C 2.295 178.904 176.600 0.014 0.000 0.991 75 E CA 0.720 57.127 56.400 0.012 0.000 0.799 75 E CB -0.014 29.694 29.700 0.013 0.000 0.748 75 E HN 0.232 nan 8.360 nan 0.000 0.449 76 R N 0.277 120.783 120.500 0.011 0.000 2.083 76 R HA -0.099 4.241 4.340 -0.000 0.000 0.237 76 R C 2.507 178.806 176.300 -0.002 0.000 1.137 76 R CA 1.775 57.880 56.100 0.008 0.000 0.951 76 R CB -0.513 29.793 30.300 0.011 0.000 0.851 76 R HN 0.135 nan 8.270 nan 0.000 0.434 77 T N 1.768 116.322 114.554 -0.000 0.000 2.746 77 T HA -0.131 4.219 4.350 -0.000 0.000 0.267 77 T C 1.719 176.428 174.700 0.016 0.000 1.039 77 T CA 1.071 63.173 62.100 0.004 0.000 1.142 77 T CB -0.232 68.640 68.868 0.007 0.000 0.866 77 T HN 0.068 nan 8.240 nan 0.000 0.444 78 L N 1.611 122.844 121.223 0.017 0.000 2.042 78 L HA 0.024 4.364 4.340 -0.000 0.000 0.210 78 L C 2.631 179.519 176.870 0.031 0.000 1.076 78 L CA 1.933 56.786 54.840 0.022 0.000 0.749 78 L CB -1.156 40.914 42.059 0.018 0.000 0.893 78 L HN 0.234 nan 8.230 nan 0.000 0.432 79 A N -0.440 122.399 122.820 0.032 0.000 1.908 79 A HA -0.243 4.077 4.320 -0.000 0.000 0.218 79 A C 2.415 180.040 177.584 0.068 0.000 1.181 79 A CA 1.915 53.981 52.037 0.048 0.000 0.627 79 A CB -0.583 18.448 19.000 0.050 0.000 0.818 79 A HN 0.523 nan 8.150 nan 0.000 0.445 80 R N -0.830 119.704 120.500 0.058 0.000 2.096 80 R HA -0.166 4.174 4.340 -0.000 0.000 0.235 80 R C 2.541 178.902 176.300 0.101 0.000 1.127 80 R CA 1.433 57.594 56.100 0.101 0.000 0.968 80 R CB -0.342 29.986 30.300 0.046 0.000 0.861 80 R HN 0.820 nan 8.270 nan 0.000 0.440 81 Q N 1.262 121.101 119.800 0.065 0.000 2.046 81 Q HA -0.217 4.123 4.340 -0.000 0.000 0.200 81 Q C 1.878 177.904 176.000 0.044 0.000 0.975 81 Q CA 1.541 57.376 55.803 0.053 0.000 0.836 81 Q CB 0.070 28.830 28.738 0.038 0.000 0.896 81 Q HN 0.439 nan 8.270 nan 0.000 0.428 82 Q N 0.544 120.368 119.800 0.041 0.000 2.096 82 Q HA -0.173 4.167 4.340 -0.000 0.000 0.204 82 Q C 2.298 178.316 176.000 0.031 0.000 0.982 82 Q CA 1.577 57.399 55.803 0.031 0.000 0.850 82 Q CB -0.187 28.569 28.738 0.031 0.000 0.901 82 Q HN 0.433 nan 8.270 nan 0.000 0.422 83 L N 0.623 121.881 121.223 0.058 0.000 1.994 83 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 83 L C 2.581 179.472 176.870 0.035 0.000 1.071 83 L CA 1.942 56.818 54.840 0.060 0.000 0.745 83 L CB -0.533 41.605 42.059 0.131 0.000 0.892 83 L HN 0.385 nan 8.230 nan 0.000 0.431 84 T N -4.242 110.346 114.554 0.057 0.000 2.821 84 T HA -0.124 4.226 4.350 -0.000 0.000 0.267 84 T C 1.937 176.636 174.700 -0.001 0.000 1.046 84 T CA 1.326 63.447 62.100 0.035 0.000 1.139 84 T CB -0.536 68.369 68.868 0.063 0.000 0.871 84 T HN 0.327 nan 8.240 nan 0.000 0.454 85 S N 2.105 117.806 115.700 0.001 0.000 2.383 85 S HA -0.141 4.329 4.470 -0.000 0.000 0.229 85 S C 2.523 177.093 174.600 -0.051 0.000 1.030 85 S CA 1.566 59.754 58.200 -0.019 0.000 1.002 85 S CB -0.639 62.556 63.200 -0.008 0.000 0.829 85 S HN 0.892 nan 8.310 nan 0.000 0.467 86 S N 1.772 117.437 115.700 -0.058 0.000 2.383 86 S HA 0.039 4.509 4.470 -0.000 0.000 0.227 86 S C 1.819 176.312 174.600 -0.178 0.000 1.026 86 S CA 0.727 58.867 58.200 -0.100 0.000 0.981 86 S CB -0.631 62.519 63.200 -0.083 0.000 0.818 86 S HN 0.443 nan 8.310 nan 0.000 0.472 87 L N 1.751 122.868 121.223 -0.176 0.000 2.056 87 L HA -0.072 4.268 4.340 -0.000 0.000 0.207 87 L C 2.568 179.287 176.870 -0.252 0.000 1.078 87 L CA 1.568 56.242 54.840 -0.277 0.000 0.749 87 L CB -0.950 41.028 42.059 -0.136 0.000 0.901 87 L HN 0.438 nan 8.230 nan 0.000 0.433 88 N N 0.184 118.808 118.700 -0.128 0.000 2.104 88 N HA -0.203 4.537 4.740 -0.000 0.000 0.190 88 N C 1.936 177.374 175.510 -0.121 0.000 1.024 88 N CA 1.125 54.121 53.050 -0.089 0.000 0.853 88 N CB -0.195 38.266 38.487 -0.043 0.000 1.008 88 N HN 0.328 nan 8.380 nan 0.000 0.424 89 A N 1.170 123.910 122.820 -0.135 0.000 1.898 89 A HA -0.088 4.231 4.320 -0.000 0.000 0.216 89 A C 2.134 179.603 177.584 -0.192 0.000 1.181 89 A CA 0.882 52.839 52.037 -0.133 0.000 0.620 89 A CB -0.630 18.305 19.000 -0.108 0.000 0.819 89 A HN 0.221 nan 8.150 nan 0.000 0.442 90 L N -0.153 120.884 121.223 -0.310 0.000 2.083 90 L HA -0.080 4.260 4.340 -0.000 0.000 0.209 90 L C 2.649 179.219 176.870 -0.501 0.000 1.083 90 L CA 2.034 56.597 54.840 -0.463 0.000 0.752 90 L CB -0.696 40.903 42.059 -0.767 0.000 0.899 90 L HN 0.351 nan 8.230 nan 0.000 0.433 91 A N -0.929 121.620 122.820 -0.452 0.000 1.972 91 A HA -0.204 4.116 4.320 -0.000 0.000 0.219 91 A C 2.197 179.752 177.584 -0.049 0.000 1.169 91 A CA 1.778 53.704 52.037 -0.186 0.000 0.635 91 A CB -0.430 18.564 19.000 -0.010 0.000 0.810 91 A HN 0.527 nan 8.150 nan 0.000 0.446 92 K N 0.164 120.517 120.400 -0.078 0.000 2.404 92 K HA 0.028 4.348 4.320 -0.000 0.000 0.194 92 K C 1.967 178.538 176.600 -0.048 0.000 1.023 92 K CA 0.706 56.968 56.287 -0.042 0.000 1.094 92 K CB 0.160 32.634 32.500 -0.044 0.000 0.841 92 K HN 0.631 nan 8.250 nan 0.000 0.523 93 S N -0.282 115.376 115.700 -0.070 0.000 2.357 93 S HA 0.004 4.474 4.470 -0.000 0.000 0.221 93 S C 1.665 176.244 174.600 -0.035 0.000 1.031 93 S CA 1.085 59.248 58.200 -0.062 0.000 0.982 93 S CB -0.006 63.145 63.200 -0.083 0.000 0.853 93 S HN 0.368 nan 8.310 nan 0.000 0.458 94 G N -0.113 108.693 108.800 0.009 0.000 2.367 94 G HA2 -0.111 3.848 3.960 -0.000 0.000 0.181 94 G HA3 -0.111 3.848 3.960 -0.000 0.000 0.181 94 G C -0.053 174.940 174.900 0.155 0.000 1.000 94 G CA -0.187 44.941 45.100 0.047 0.000 0.693 94 G HN 0.642 nan 8.290 nan 0.000 0.480 95 V N 2.546 122.540 119.914 0.133 0.000 2.637 95 V HA 0.542 4.662 4.120 -0.000 0.000 0.296 95 V C 0.929 177.129 176.094 0.177 0.000 1.046 95 V CA 0.513 62.905 62.300 0.154 0.000 1.066 95 V CB 1.376 33.270 31.823 0.119 0.000 0.968 95 V HN 0.991 nan 8.190 nan 0.000 0.483 96 S N 5.868 121.653 115.700 0.143 0.000 2.472 96 S HA 0.768 5.238 4.470 -0.000 0.000 0.303 96 S C -0.820 173.841 174.600 0.102 0.000 1.099 96 S CA -0.847 57.427 58.200 0.123 0.000 1.077 96 S CB 1.213 64.464 63.200 0.085 0.000 1.031 96 S HN 0.465 nan 8.310 nan 0.000 0.487 97 L N 2.955 124.226 121.223 0.080 0.000 2.399 97 L HA 0.544 4.884 4.340 -0.000 0.000 0.265 97 L C 0.986 177.859 176.870 0.005 0.000 1.089 97 L CA -0.718 54.142 54.840 0.034 0.000 0.802 97 L CB 1.494 43.525 42.059 -0.047 0.000 1.180 97 L HN 0.958 nan 8.230 nan 0.000 0.454 98 S N 0.438 116.137 115.700 -0.002 0.000 2.669 98 S HA 0.442 4.912 4.470 -0.000 0.000 0.270 98 S C 1.012 175.597 174.600 -0.025 0.000 1.225 98 S CA -0.177 58.019 58.200 -0.007 0.000 0.991 98 S CB 1.516 64.716 63.200 -0.001 0.000 0.987 98 S HN 0.690 nan 8.310 nan 0.000 0.552 99 A N 0.504 123.312 122.820 -0.021 0.000 1.940 99 A HA -0.134 4.186 4.320 -0.000 0.000 0.219 99 A C 2.091 179.656 177.584 -0.031 0.000 1.176 99 A CA 2.129 54.150 52.037 -0.027 0.000 0.631 99 A CB -1.414 17.575 19.000 -0.018 0.000 0.814 99 A HN 1.024 nan 8.150 nan 0.000 0.446 100 E N -0.053 120.133 120.200 -0.023 0.000 2.058 100 E HA -0.248 4.102 4.350 -0.000 0.000 0.194 100 E C 2.145 178.726 176.600 -0.030 0.000 0.997 100 E CA 2.052 58.439 56.400 -0.022 0.000 0.801 100 E CB -0.273 29.420 29.700 -0.013 0.000 0.746 100 E HN 0.748 nan 8.360 nan 0.000 0.450 101 Q N -0.421 119.357 119.800 -0.036 0.000 2.083 101 Q HA -0.065 4.275 4.340 -0.000 0.000 0.198 101 Q C 2.132 178.070 176.000 -0.103 0.000 0.969 101 Q CA 1.050 56.821 55.803 -0.055 0.000 0.838 101 Q CB -0.099 28.613 28.738 -0.043 0.000 0.900 101 Q HN 0.289 nan 8.270 nan 0.000 0.436 102 N N 0.988 119.620 118.700 -0.112 0.000 2.061 102 N HA -0.229 4.511 4.740 -0.000 0.000 0.193 102 N C 1.736 177.187 175.510 -0.100 0.000 1.030 102 N CA 1.678 54.645 53.050 -0.138 0.000 0.856 102 N CB -0.173 38.251 38.487 -0.105 0.000 1.023 102 N HN 0.299 nan 8.380 nan 0.000 0.424 103 E N 1.217 121.378 120.200 -0.065 0.000 2.047 103 E HA -0.100 4.250 4.350 -0.000 0.000 0.191 103 E C 1.498 178.075 176.600 -0.038 0.000 0.987 103 E CA 1.281 57.653 56.400 -0.046 0.000 0.799 103 E CB -0.316 29.363 29.700 -0.035 0.000 0.752 103 E HN 0.178 nan 8.360 nan 0.000 0.449 104 N N 0.347 119.026 118.700 -0.035 0.000 2.091 104 N HA -0.187 4.553 4.740 -0.000 0.000 0.193 104 N C 1.843 177.356 175.510 0.004 0.000 1.021 104 N CA 1.572 54.609 53.050 -0.021 0.000 0.862 104 N CB -0.357 38.122 38.487 -0.015 0.000 1.018 104 N HN 0.276 nan 8.380 nan 0.000 0.429 105 L N 0.437 121.654 121.223 -0.010 0.000 2.072 105 L HA -0.037 4.303 4.340 -0.000 0.000 0.205 105 L C 2.438 179.369 176.870 0.102 0.000 1.079 105 L CA 0.809 55.684 54.840 0.059 0.000 0.752 105 L CB -0.223 41.729 42.059 -0.177 0.000 0.906 105 L HN 0.127 nan 8.230 nan 0.000 0.436 106 R N -0.001 120.502 120.500 0.004 0.000 2.091 106 R HA -0.158 4.182 4.340 -0.000 0.000 0.238 106 R C 2.610 178.919 176.300 0.015 0.000 1.136 106 R CA 1.839 57.944 56.100 0.009 0.000 0.959 106 R CB -0.437 29.849 30.300 -0.023 0.000 0.856 106 R HN 0.460 nan 8.270 nan 0.000 0.437 107 S N 0.243 115.937 115.700 -0.010 0.000 2.406 107 S HA 0.004 4.474 4.470 -0.000 0.000 0.228 107 S C 2.160 176.711 174.600 -0.081 0.000 1.020 107 S CA 0.758 58.934 58.200 -0.039 0.000 0.965 107 S CB 0.075 63.248 63.200 -0.044 0.000 0.798 107 S HN 0.339 nan 8.310 nan 0.000 0.488 108 A N 0.423 123.180 122.820 -0.105 0.000 1.968 108 A HA 0.397 4.717 4.320 -0.000 0.000 0.217 108 A C 0.693 177.989 177.584 -0.480 0.000 1.169 108 A CA 0.418 52.257 52.037 -0.330 0.000 0.638 108 A CB -0.401 18.328 19.000 -0.450 0.000 0.812 108 A HN 0.499 nan 8.150 nan 0.000 0.446 135 W N 2.890 124.151 121.300 -0.065 0.000 2.364 135 W HA -0.159 4.501 4.660 -0.000 0.000 0.281 135 W C 2.189 178.653 176.519 -0.091 0.000 1.219 135 W CA 1.326 58.615 57.345 -0.094 0.000 1.220 135 W CB 0.010 29.428 29.460 -0.070 0.000 1.127 135 W HN 0.192 nan 8.180 nan 0.000 0.556 136 D N -0.128 120.360 120.400 0.147 0.000 2.123 136 D HA -0.174 4.466 4.640 -0.000 0.000 0.200 136 D C 2.140 178.466 176.300 0.042 0.000 0.976 136 D CA 1.146 55.196 54.000 0.082 0.000 0.831 136 D CB -0.193 40.644 40.800 0.061 0.000 0.974 136 D HN 0.111 nan 8.370 nan 0.000 0.469 137 M N 0.597 120.206 119.600 0.015 0.000 2.132 137 M HA -0.144 4.336 4.480 -0.000 0.000 0.263 137 M C 2.062 178.351 176.300 -0.019 0.000 1.065 137 M CA 0.952 56.255 55.300 0.004 0.000 1.122 137 M CB -0.054 32.542 32.600 -0.006 0.000 1.365 137 M HN -0.135 nan 8.290 nan 0.000 0.411 138 V N -0.122 119.728 119.914 -0.108 0.000 2.332 138 V HA -0.260 3.860 4.120 -0.000 0.000 0.248 138 V C 2.542 178.515 176.094 -0.201 0.000 1.055 138 V CA 2.142 64.239 62.300 -0.339 0.000 1.038 138 V CB -0.969 30.506 31.823 -0.579 0.000 0.651 138 V HN 0.605 nan 8.190 nan 0.000 0.450 139 S N -0.058 115.611 115.700 -0.052 0.000 2.368 139 S HA -0.264 4.206 4.470 -0.000 0.000 0.224 139 S C 2.140 176.762 174.600 0.037 0.000 1.029 139 S CA 1.959 60.160 58.200 0.002 0.000 0.988 139 S CB -0.238 62.980 63.200 0.030 0.000 0.838 139 S HN 0.849 nan 8.310 nan 0.000 0.462 140 Q N 0.240 120.065 119.800 0.042 0.000 2.119 140 Q HA -0.072 4.268 4.340 -0.000 0.000 0.201 140 Q C 1.636 177.690 176.000 0.090 0.000 0.972 140 Q CA 1.661 57.502 55.803 0.063 0.000 0.847 140 Q CB -0.462 28.308 28.738 0.054 0.000 0.903 140 Q HN 0.385 nan 8.270 nan 0.000 0.433 141 N N 0.990 119.749 118.700 0.098 0.000 2.171 141 N HA -0.020 4.720 4.740 -0.000 0.000 0.184 141 N C 1.722 177.352 175.510 0.200 0.000 1.021 141 N CA 1.008 54.149 53.050 0.151 0.000 0.854 141 N CB -0.140 38.459 38.487 0.187 0.000 0.994 141 N HN 0.301 nan 8.380 nan 0.000 0.426 142 I N 0.309 121.000 120.570 0.202 0.000 2.315 142 I HA -0.210 3.960 4.170 -0.000 0.000 0.248 142 I C 1.690 177.974 176.117 0.278 0.000 1.117 142 I CA 0.783 62.221 61.300 0.230 0.000 1.404 142 I CB 0.032 38.116 38.000 0.141 0.000 1.071 142 I HN 0.010 nan 8.210 nan 0.000 0.419 143 S N 0.858 116.680 115.700 0.203 0.000 2.359 143 S HA -0.227 4.243 4.470 -0.000 0.000 0.224 143 S C 2.168 176.885 174.600 0.196 0.000 1.035 143 S CA 1.451 59.765 58.200 0.190 0.000 1.018 143 S CB -0.432 62.845 63.200 0.128 0.000 0.876 143 S HN 0.650 nan 8.310 nan 0.000 0.448 144 A N 1.328 124.254 122.820 0.178 0.000 1.883 144 A HA -0.126 4.194 4.320 -0.000 0.000 0.217 144 A C 2.087 179.808 177.584 0.229 0.000 1.186 144 A CA 1.579 53.721 52.037 0.176 0.000 0.624 144 A CB -0.812 18.273 19.000 0.142 0.000 0.822 144 A HN 0.507 nan 8.150 nan 0.000 0.444 145 I N -0.432 120.297 120.570 0.265 0.000 2.226 145 I HA -0.194 3.976 4.170 -0.000 0.000 0.245 145 I C 2.709 179.069 176.117 0.405 0.000 1.100 145 I CA 1.131 62.638 61.300 0.345 0.000 1.374 145 I CB -0.625 37.581 38.000 0.344 0.000 1.057 145 I HN 0.402 nan 8.210 nan 0.000 0.413 146 G N 0.345 109.379 108.800 0.389 0.000 2.421 146 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.216 146 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.216 146 G C 1.305 176.297 174.900 0.153 0.000 1.171 146 G CA 0.987 46.205 45.100 0.195 0.000 0.775 146 G HN 0.278 nan 8.290 nan 0.000 0.543 147 D N 0.306 120.814 120.400 0.179 0.000 2.120 147 D HA 0.010 4.650 4.640 -0.000 0.000 0.202 147 D C 2.651 179.060 176.300 0.181 0.000 0.972 147 D CA 1.067 55.154 54.000 0.146 0.000 0.837 147 D CB -0.112 40.769 40.800 0.135 0.000 0.989 147 D HN 0.252 nan 8.370 nan 0.000 0.469 148 S N -1.041 114.810 115.700 0.251 0.000 2.517 148 S HA 0.036 4.506 4.470 -0.000 0.000 0.214 148 S C 0.999 175.899 174.600 0.500 0.000 0.991 148 S CA -0.169 58.226 58.200 0.325 0.000 0.906 148 S CB 0.730 64.109 63.200 0.300 0.000 0.789 148 S HN 0.264 nan 8.310 nan 0.000 0.513 149 Y N 0.600 121.093 120.300 0.321 0.000 2.972 149 Y HA 0.367 4.917 4.550 -0.000 0.000 0.229 149 Y C 1.557 177.711 175.900 0.424 0.000 0.980 149 Y CA -0.076 58.286 58.100 0.437 0.000 1.475 149 Y CB -0.738 37.916 38.460 0.324 0.000 1.459 149 Y HN 0.093 nan 8.280 nan 0.000 0.460 150 L N 0.923 122.306 121.223 0.266 0.000 2.046 150 L HA 0.078 4.418 4.340 -0.000 0.000 0.208 150 L C 2.187 179.134 176.870 0.129 0.000 1.077 150 L CA 2.541 57.455 54.840 0.123 0.000 0.747 150 L CB -1.272 40.811 42.059 0.039 0.000 0.896 150 L HN 0.432 nan 8.230 nan 0.000 0.432 151 G N -1.122 107.740 108.800 0.103 0.000 2.422 151 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.218 151 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.218 151 G C 1.514 176.419 174.900 0.008 0.000 1.146 151 G CA 1.095 46.229 45.100 0.056 0.000 0.769 151 G HN 0.345 nan 8.290 nan 0.000 0.547 152 V N -0.268 119.619 119.914 -0.046 0.000 2.307 152 V HA -0.182 3.938 4.120 -0.000 0.000 0.245 152 V C 2.372 178.305 176.094 -0.268 0.000 1.045 152 V CA 1.484 63.614 62.300 -0.285 0.000 1.024 152 V CB -0.765 30.594 31.823 -0.773 0.000 0.651 152 V HN 0.376 nan 8.190 nan 0.000 0.449 153 Y N 0.917 121.152 120.300 -0.108 0.000 2.207 153 Y HA -0.232 4.318 4.550 -0.000 0.000 0.287 153 Y C 2.568 178.497 175.900 0.048 0.000 1.156 153 Y CA 1.821 59.930 58.100 0.014 0.000 1.182 153 Y CB -0.381 38.123 38.460 0.073 0.000 0.979 153 Y HN 0.373 nan 8.280 nan 0.000 0.521 154 E N -0.570 119.741 120.200 0.186 0.000 2.077 154 E HA -0.245 4.105 4.350 -0.000 0.000 0.193 154 E C 1.957 178.542 176.600 -0.025 0.000 0.989 154 E CA 1.255 57.671 56.400 0.027 0.000 0.800 154 E CB -0.261 29.463 29.700 0.041 0.000 0.746 154 E HN 0.412 nan 8.360 nan 0.000 0.452 155 N N 0.246 118.933 118.700 -0.022 0.000 2.120 155 N HA -0.152 4.588 4.740 -0.000 0.000 0.188 155 N C 1.697 177.202 175.510 -0.008 0.000 1.024 155 N CA 1.038 54.068 53.050 -0.034 0.000 0.852 155 N CB -0.032 38.416 38.487 -0.066 0.000 1.003 155 N HN -0.070 nan 8.380 nan 0.000 0.424 156 V N -0.159 119.748 119.914 -0.012 0.000 2.282 156 V HA -0.250 3.870 4.120 -0.000 0.000 0.249 156 V C 2.256 178.427 176.094 0.128 0.000 1.057 156 V CA 1.707 64.042 62.300 0.058 0.000 1.032 156 V CB -0.602 31.240 31.823 0.032 0.000 0.645 156 V HN 0.223 nan 8.190 nan 0.000 0.447 157 V N -0.072 119.881 119.914 0.065 0.000 2.358 157 V HA -0.192 3.928 4.120 -0.000 0.000 0.246 157 V C 2.657 178.775 176.094 0.041 0.000 1.047 157 V CA 1.830 64.145 62.300 0.025 0.000 1.035 157 V CB -1.076 30.654 31.823 -0.155 0.000 0.658 157 V HN 0.559 nan 8.190 nan 0.000 0.452 158 A N -0.129 122.693 122.820 0.004 0.000 1.902 158 A HA -0.159 4.161 4.320 -0.000 0.000 0.217 158 A C 2.395 180.024 177.584 0.075 0.000 1.181 158 A CA 2.131 54.181 52.037 0.021 0.000 0.623 158 A CB -0.681 18.316 19.000 -0.005 0.000 0.818 158 A HN 0.328 nan 8.150 nan 0.000 0.443 159 V N -1.874 118.093 119.914 0.088 0.000 2.307 159 V HA -0.258 3.862 4.120 -0.000 0.000 0.245 159 V C 2.340 178.525 176.094 0.152 0.000 1.045 159 V CA 1.990 64.352 62.300 0.104 0.000 1.024 159 V CB -0.967 30.894 31.823 0.064 0.000 0.651 159 V HN 0.646 nan 8.190 nan 0.000 0.449 160 Y N 1.110 121.484 120.300 0.122 0.000 2.274 160 Y HA -0.226 4.324 4.550 -0.000 0.000 0.290 160 Y C 2.734 178.755 175.900 0.203 0.000 1.145 160 Y CA 2.000 60.219 58.100 0.198 0.000 1.203 160 Y CB -0.561 37.985 38.460 0.143 0.000 0.984 160 Y HN 0.238 nan 8.280 nan 0.000 0.533 161 T N -0.284 114.429 114.554 0.264 0.000 2.635 161 T HA -0.211 4.139 4.350 -0.000 0.000 0.267 161 T C 1.350 176.155 174.700 0.174 0.000 1.040 161 T CA 1.833 64.042 62.100 0.182 0.000 1.156 161 T CB -0.330 68.596 68.868 0.098 0.000 0.863 161 T HN 0.298 nan 8.240 nan 0.000 0.430 162 D N 0.184 120.680 120.400 0.160 0.000 2.123 162 D HA 0.010 4.650 4.640 -0.000 0.000 0.200 162 D C 1.711 178.101 176.300 0.149 0.000 0.976 162 D CA 0.447 54.540 54.000 0.155 0.000 0.831 162 D CB -0.470 40.431 40.800 0.168 0.000 0.974 162 D HN 0.288 nan 8.370 nan 0.000 0.469 163 F N 0.713 120.609 119.950 -0.089 0.000 2.095 163 F HA -0.269 4.258 4.527 0.000 0.000 0.298 163 F C 2.205 177.858 175.800 -0.245 0.000 1.104 163 F CA 1.273 58.976 58.000 -0.494 0.000 1.232 163 F CB -0.840 37.736 39.000 -0.707 0.000 0.987 163 F HN -0.032 nan 8.300 nan 0.000 0.475 164 Y N 0.703 120.817 120.300 -0.310 0.000 2.293 164 Y HA -0.211 4.339 4.550 -0.000 0.000 0.291 164 Y C 2.686 178.518 175.900 -0.113 0.000 1.137 164 Y CA 1.959 59.892 58.100 -0.279 0.000 1.202 164 Y CB -0.609 37.846 38.460 -0.009 0.000 0.990 164 Y HN 0.278 nan 8.280 nan 0.000 0.537 165 Q N 0.400 120.235 119.800 0.059 0.000 2.084 165 Q HA -0.172 4.168 4.340 -0.000 0.000 0.202 165 Q C 2.283 178.248 176.000 -0.059 0.000 0.978 165 Q CA 1.984 57.802 55.803 0.024 0.000 0.844 165 Q CB -0.607 28.168 28.738 0.062 0.000 0.898 165 Q HN 0.479 nan 8.270 nan 0.000 0.426 166 A N -0.240 122.537 122.820 -0.072 0.000 1.908 166 A HA -0.176 4.144 4.320 -0.000 0.000 0.218 166 A C 1.993 179.517 177.584 -0.099 0.000 1.181 166 A CA 1.526 53.538 52.037 -0.042 0.000 0.627 166 A CB -1.079 17.944 19.000 0.039 0.000 0.818 166 A HN 0.588 nan 8.150 nan 0.000 0.445 167 F N 1.558 121.244 119.950 -0.440 0.000 2.102 167 F HA -0.150 4.377 4.527 0.000 0.000 0.298 167 F C 2.535 178.139 175.800 -0.327 0.000 1.105 167 F CA 1.726 59.444 58.000 -0.469 0.000 1.239 167 F CB -0.679 37.805 39.000 -0.860 0.000 0.991 167 F HN 0.202 nan 8.300 nan 0.000 0.474 168 S N 0.367 115.770 115.700 -0.496 0.000 2.374 168 S HA -0.233 4.236 4.470 -0.000 0.000 0.227 168 S C 1.602 176.037 174.600 -0.275 0.000 1.037 168 S CA 1.602 59.567 58.200 -0.391 0.000 1.024 168 S CB -0.556 62.552 63.200 -0.153 0.000 0.861 168 S HN 0.474 nan 8.310 nan 0.000 0.456 169 D N 1.209 121.500 120.400 -0.182 0.000 2.144 169 D HA 0.004 4.644 4.640 -0.000 0.000 0.200 169 D C 1.829 178.049 176.300 -0.134 0.000 0.978 169 D CA 0.694 54.621 54.000 -0.122 0.000 0.833 169 D CB -0.341 40.425 40.800 -0.057 0.000 0.961 169 D HN 0.378 nan 8.370 nan 0.000 0.470 170 I N 0.670 121.164 120.570 -0.127 0.000 2.179 170 I HA -0.239 3.931 4.170 -0.000 0.000 0.242 170 I C 2.379 178.420 176.117 -0.127 0.000 1.088 170 I CA 0.758 62.033 61.300 -0.041 0.000 1.357 170 I CB -0.234 37.820 38.000 0.091 0.000 1.051 170 I HN -0.031 nan 8.210 nan 0.000 0.409 171 L N 0.576 121.632 121.223 -0.278 0.000 2.127 171 L HA -0.198 4.142 4.340 -0.000 0.000 0.211 171 L C 2.736 179.484 176.870 -0.203 0.000 1.089 171 L CA 1.604 56.303 54.840 -0.236 0.000 0.757 171 L CB -0.807 41.036 42.059 -0.361 0.000 0.899 171 L HN 0.399 nan 8.230 nan 0.000 0.434 172 S N -0.438 115.131 115.700 -0.217 0.000 2.474 172 S HA -0.149 4.321 4.470 -0.000 0.000 0.235 172 S C 1.735 176.163 174.600 -0.287 0.000 0.997 172 S CA 0.730 58.810 58.200 -0.201 0.000 0.949 172 S CB -0.206 62.897 63.200 -0.161 0.000 0.766 172 S HN 0.448 nan 8.310 nan 0.000 0.517 173 K N 0.169 120.307 120.400 -0.437 0.000 2.393 173 K HA 0.309 4.629 4.320 -0.000 0.000 0.193 173 K C 1.778 177.801 176.600 -0.962 0.000 1.026 173 K CA 0.259 56.071 56.287 -0.792 0.000 1.064 173 K CB -0.157 31.618 32.500 -1.207 0.000 0.833 173 K HN 0.419 nan 8.250 nan 0.000 0.521 174 M N 0.144 119.441 119.600 -0.506 0.000 2.229 174 M HA -0.081 4.399 4.480 -0.000 0.000 0.264 174 M C 2.209 178.445 176.300 -0.107 0.000 1.063 174 M CA 1.484 56.679 55.300 -0.176 0.000 1.114 174 M CB -0.435 32.164 32.600 -0.001 0.000 1.387 174 M HN 0.317 nan 8.290 nan 0.000 0.420 175 G N 0.198 108.907 108.800 -0.152 0.000 2.469 175 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.219 175 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.219 175 G C 1.465 176.297 174.900 -0.113 0.000 1.150 175 G CA 1.092 46.131 45.100 -0.101 0.000 0.763 175 G HN 0.579 nan 8.290 nan 0.000 0.561 176 G N -1.056 107.608 108.800 -0.227 0.000 2.598 176 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.215 176 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.215 176 G C 1.184 176.066 174.900 -0.030 0.000 1.131 176 G CA 0.328 45.318 45.100 -0.184 0.000 0.785 176 G HN 0.425 nan 8.290 nan 0.000 0.539 177 W N -0.578 120.697 121.300 -0.041 0.000 3.220 177 W HA 0.505 5.165 4.660 0.000 0.000 0.328 177 W C -0.062 176.412 176.519 -0.074 0.000 1.205 177 W CA -1.040 56.274 57.345 -0.052 0.000 1.773 177 W CB -0.150 29.284 29.460 -0.044 0.000 1.086 177 W HN 0.004 nan 8.180 nan 0.000 0.622 178 L N 1.515 122.798 121.223 0.100 0.000 2.276 178 L HA 0.511 4.851 4.340 -0.000 0.000 0.286 178 L C -0.613 176.227 176.870 -0.051 0.000 1.024 178 L CA -0.409 54.417 54.840 -0.022 0.000 0.826 178 L CB 0.272 42.295 42.059 -0.061 0.000 1.211 178 L HN -0.263 nan 8.230 nan 0.000 0.422 179 L N 5.852 127.033 121.223 -0.070 0.000 2.322 179 L HA 0.681 5.021 4.340 -0.000 0.000 0.269 179 L C -2.045 174.776 176.870 -0.081 0.000 1.012 179 L CA -2.127 52.678 54.840 -0.058 0.000 0.815 179 L CB 1.400 43.439 42.059 -0.033 0.000 1.295 179 L HN 0.444 nan 8.230 nan 0.000 0.438 180 P HA 0.031 nan 4.420 nan 0.000 0.267 180 P C -0.100 177.165 177.300 -0.058 0.000 1.200 180 P CA 0.034 63.099 63.100 -0.058 0.000 0.772 180 P CB 0.532 32.208 31.700 -0.039 0.000 0.855 181 G N 1.863 110.629 108.800 -0.058 0.000 2.546 181 G HA2 0.080 4.040 3.960 -0.000 0.000 0.239 181 G HA3 0.080 4.040 3.960 -0.000 0.000 0.239 181 G C 0.677 175.558 174.900 -0.032 0.000 1.476 181 G CA -0.302 44.769 45.100 -0.048 0.000 1.064 181 G HN 0.356 nan 8.290 nan 0.000 0.561 182 K N -0.234 120.151 120.400 -0.025 0.000 2.186 182 K HA 0.079 4.399 4.320 -0.000 0.000 0.202 182 K C 0.299 176.890 176.600 -0.015 0.000 1.052 182 K CA 1.185 57.461 56.287 -0.018 0.000 0.965 182 K CB 0.116 32.607 32.500 -0.015 0.000 0.746 182 K HN 0.677 nan 8.250 nan 0.000 0.457 183 D N -2.784 117.607 120.400 -0.014 0.000 2.798 183 D HA 0.066 4.706 4.640 -0.000 0.000 0.308 183 D C 0.481 176.775 176.300 -0.010 0.000 1.187 183 D CA -0.609 53.385 54.000 -0.010 0.000 1.033 183 D CB 0.590 41.387 40.800 -0.005 0.000 1.445 183 D HN -0.060 nan 8.370 nan 0.000 0.550 184 G N -0.986 107.811 108.800 -0.005 0.000 3.026 184 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.208 184 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.208 184 G C 0.612 175.514 174.900 0.003 0.000 1.169 184 G CA -0.093 45.005 45.100 -0.003 0.000 0.788 184 G HN 0.550 nan 8.290 nan 0.000 0.533 185 N N -1.119 117.584 118.700 0.004 0.000 2.184 185 N HA 0.086 4.826 4.740 -0.000 0.000 0.206 185 N C -0.104 175.414 175.510 0.014 0.000 1.151 185 N CA -0.027 53.031 53.050 0.014 0.000 0.878 185 N CB 0.930 39.426 38.487 0.015 0.000 1.014 185 N HN 0.152 nan 8.380 nan 0.000 0.512 186 T N 0.536 115.089 114.554 -0.003 0.000 2.906 186 T HA 0.543 4.893 4.350 -0.000 0.000 0.295 186 T C -0.978 173.694 174.700 -0.047 0.000 1.061 186 T CA -0.664 61.428 62.100 -0.013 0.000 1.000 186 T CB 1.445 70.305 68.868 -0.013 0.000 1.103 186 T HN -0.081 nan 8.240 nan 0.000 0.486 187 V N 1.373 121.240 119.914 -0.079 0.000 3.126 187 V HA 0.836 4.956 4.120 -0.000 0.000 0.314 187 V C -0.967 175.045 176.094 -0.138 0.000 1.138 187 V CA -1.200 61.008 62.300 -0.153 0.000 1.034 187 V CB 1.922 33.543 31.823 -0.337 0.000 1.075 187 V HN 0.985 nan 8.190 nan 0.000 0.442 188 K N 1.745 122.055 120.400 -0.149 0.000 2.450 188 K HA 0.675 4.995 4.320 -0.000 0.000 0.257 188 K C -1.642 174.875 176.600 -0.138 0.000 0.953 188 K CA -0.700 55.516 56.287 -0.119 0.000 0.844 188 K CB 1.663 34.115 32.500 -0.079 0.000 1.103 188 K HN 0.815 nan 8.250 nan 0.000 0.429 189 L N 4.014 125.147 121.223 -0.151 0.000 2.282 189 L HA 0.323 4.663 4.340 -0.000 0.000 0.288 189 L C -0.512 176.270 176.870 -0.146 0.000 1.033 189 L CA -0.083 54.663 54.840 -0.156 0.000 0.807 189 L CB 1.329 43.244 42.059 -0.240 0.000 1.209 189 L HN 0.650 nan 8.230 nan 0.000 0.423 190 D N 3.809 124.150 120.400 -0.099 0.000 2.541 190 D HA 0.001 4.641 4.640 -0.000 0.000 0.231 190 D C 1.399 177.521 176.300 -0.297 0.000 1.163 190 D CA 0.215 54.113 54.000 -0.170 0.000 1.077 190 D CB 0.386 41.098 40.800 -0.146 0.000 1.110 190 D HN 0.480 nan 8.370 nan 0.000 0.499 191 V N 1.553 121.311 119.914 -0.260 0.000 2.392 191 V HA -0.251 3.869 4.120 -0.000 0.000 0.249 191 V C 2.219 178.156 176.094 -0.262 0.000 1.059 191 V CA 2.201 64.340 62.300 -0.268 0.000 1.051 191 V CB -1.667 30.018 31.823 -0.231 0.000 0.658 191 V HN 0.525 nan 8.190 nan 0.000 0.455 192 T N -1.597 112.810 114.554 -0.246 0.000 2.737 192 T HA -0.155 4.195 4.350 -0.000 0.000 0.265 192 T C 2.018 176.533 174.700 -0.309 0.000 1.038 192 T CA 1.767 63.737 62.100 -0.217 0.000 1.144 192 T CB -0.867 67.912 68.868 -0.148 0.000 0.866 192 T HN 0.503 nan 8.240 nan 0.000 0.434 193 S N 1.800 117.215 115.700 -0.476 0.000 2.368 193 S HA -0.002 4.468 4.470 -0.000 0.000 0.225 193 S C 1.879 175.871 174.600 -1.014 0.000 1.030 193 S CA 1.190 58.972 58.200 -0.696 0.000 0.999 193 S CB -0.638 61.984 63.200 -0.963 0.000 0.844 193 S HN 0.408 nan 8.310 nan 0.000 0.459 194 L N 2.143 122.679 121.223 -1.146 0.000 2.027 194 L HA 0.006 4.346 4.340 -0.000 0.000 0.206 194 L C 2.163 178.880 176.870 -0.254 0.000 1.074 194 L CA 1.923 56.287 54.840 -0.794 0.000 0.745 194 L CB -0.660 41.177 42.059 -0.369 0.000 0.898 194 L HN 0.141 nan 8.230 nan 0.000 0.433 195 K N -0.679 119.610 120.400 -0.185 0.000 2.032 195 K HA -0.221 4.099 4.320 -0.000 0.000 0.209 195 K C 1.935 178.513 176.600 -0.036 0.000 1.048 195 K CA 1.798 58.056 56.287 -0.049 0.000 0.927 195 K CB -0.130 32.339 32.500 -0.052 0.000 0.712 195 K HN 0.387 nan 8.250 nan 0.000 0.441 196 N N 1.314 119.956 118.700 -0.096 0.000 2.120 196 N HA -0.143 4.597 4.740 -0.000 0.000 0.188 196 N C 1.294 176.810 175.510 0.009 0.000 1.024 196 N CA 1.551 54.573 53.050 -0.046 0.000 0.852 196 N CB -0.504 37.942 38.487 -0.069 0.000 1.003 196 N HN 0.256 nan 8.380 nan 0.000 0.424 197 D N 0.396 120.800 120.400 0.007 0.000 2.117 197 D HA -0.035 4.604 4.640 -0.000 0.000 0.197 197 D C 2.093 178.484 176.300 0.152 0.000 0.987 197 D CA 0.516 54.588 54.000 0.120 0.000 0.829 197 D CB -0.214 40.733 40.800 0.244 0.000 0.961 197 D HN 0.191 nan 8.370 nan 0.000 0.460 198 L N 0.465 121.779 121.223 0.151 0.000 2.056 198 L HA -0.135 4.205 4.340 -0.000 0.000 0.207 198 L C 2.087 179.048 176.870 0.151 0.000 1.078 198 L CA 0.794 55.747 54.840 0.189 0.000 0.749 198 L CB -0.380 41.810 42.059 0.219 0.000 0.901 198 L HN 0.028 nan 8.230 nan 0.000 0.433 199 N N -0.596 118.169 118.700 0.108 0.000 2.166 199 N HA -0.187 4.553 4.740 -0.000 0.000 0.186 199 N C 2.086 177.655 175.510 0.098 0.000 1.019 199 N CA 1.579 54.683 53.050 0.090 0.000 0.856 199 N CB -0.199 38.323 38.487 0.058 0.000 0.993 199 N HN 0.168 nan 8.380 nan 0.000 0.426 200 S N 0.459 116.219 115.700 0.101 0.000 2.382 200 S HA -0.053 4.417 4.470 -0.000 0.000 0.228 200 S C 1.842 176.535 174.600 0.155 0.000 1.027 200 S CA 0.513 58.777 58.200 0.107 0.000 0.991 200 S CB -0.167 63.093 63.200 0.099 0.000 0.823 200 S HN 0.208 nan 8.310 nan 0.000 0.469 201 L N 1.488 122.832 121.223 0.200 0.000 2.044 201 L HA 0.067 4.407 4.340 -0.000 0.000 0.205 201 L C 2.325 179.394 176.870 0.332 0.000 1.075 201 L CA 1.544 56.564 54.840 0.300 0.000 0.747 201 L CB -0.872 41.351 42.059 0.274 0.000 0.903 201 L HN 0.182 nan 8.230 nan 0.000 0.435 202 V N 0.422 120.472 119.914 0.226 0.000 2.252 202 V HA -0.374 3.746 4.120 -0.000 0.000 0.249 202 V C 2.447 178.622 176.094 0.135 0.000 1.056 202 V CA 2.220 64.623 62.300 0.173 0.000 1.022 202 V CB -1.020 30.874 31.823 0.118 0.000 0.641 202 V HN 0.649 nan 8.190 nan 0.000 0.445 203 N N 0.179 118.943 118.700 0.106 0.000 2.120 203 N HA -0.218 4.522 4.740 -0.000 0.000 0.188 203 N C 1.861 177.389 175.510 0.029 0.000 1.024 203 N CA 1.849 54.934 53.050 0.058 0.000 0.852 203 N CB -0.286 38.228 38.487 0.044 0.000 1.003 203 N HN 0.466 nan 8.380 nan 0.000 0.424 204 K N -1.064 119.363 120.400 0.044 0.000 2.063 204 K HA -0.163 4.157 4.320 -0.000 0.000 0.208 204 K C 1.008 177.460 176.600 -0.247 0.000 1.048 204 K CA 1.398 57.627 56.287 -0.096 0.000 0.928 204 K CB -0.184 32.260 32.500 -0.095 0.000 0.713 204 K HN 0.370 nan 8.250 nan 0.000 0.442 205 Y N -0.417 119.869 120.300 -0.023 0.000 2.466 205 Y HA 0.079 4.629 4.550 -0.000 0.000 0.272 205 Y C 1.577 177.392 175.900 -0.143 0.000 1.169 205 Y CA -0.043 57.978 58.100 -0.131 0.000 1.285 205 Y CB 0.172 38.456 38.460 -0.292 0.000 1.078 205 Y HN 0.154 nan 8.280 nan 0.000 0.523 206 N N -0.086 118.618 118.700 0.007 0.000 2.494 206 N HA -0.068 4.672 4.740 -0.000 0.000 0.182 206 N C 0.434 175.928 175.510 -0.027 0.000 1.076 206 N CA 0.385 53.430 53.050 -0.008 0.000 0.908 206 N CB 0.154 38.650 38.487 0.015 0.000 0.967 206 N HN 0.202 nan 8.380 nan 0.000 0.449 207 Q N 0.035 119.800 119.800 -0.058 0.000 2.316 207 Q HA 0.180 4.520 4.340 -0.000 0.000 0.215 207 Q C -0.211 175.734 176.000 -0.091 0.000 1.020 207 Q CA -0.179 55.588 55.803 -0.061 0.000 0.970 207 Q CB 1.110 29.804 28.738 -0.073 0.000 1.187 207 Q HN 0.080 nan 8.270 nan 0.000 0.546 208 I N 2.392 122.904 120.570 -0.096 0.000 2.405 208 I HA 0.278 4.448 4.170 -0.000 0.000 0.280 208 I C -0.429 175.536 176.117 -0.253 0.000 1.027 208 I CA -0.514 60.671 61.300 -0.192 0.000 1.161 208 I CB -0.223 37.615 38.000 -0.269 0.000 1.300 208 I HN 0.695 nan 8.210 nan 0.000 0.463 209 N N 2.190 120.757 118.700 -0.222 0.000 3.378 209 N HA 0.149 4.889 4.740 -0.000 0.000 0.294 209 N C 0.464 175.873 175.510 -0.167 0.000 1.544 209 N CA -0.337 52.594 53.050 -0.197 0.000 0.872 209 N CB 0.277 38.672 38.487 -0.153 0.000 1.670 209 N HN 0.102 nan 8.380 nan 0.000 0.551 210 S N -1.402 114.218 115.700 -0.134 0.000 2.500 210 S HA -0.085 4.385 4.470 -0.000 0.000 0.239 210 S C 0.667 175.220 174.600 -0.078 0.000 0.989 210 S CA 0.812 58.950 58.200 -0.102 0.000 0.951 210 S CB -0.676 62.475 63.200 -0.080 0.000 0.759 210 S HN 0.526 nan 8.310 nan 0.000 0.523 211 N N 1.366 120.007 118.700 -0.098 0.000 2.424 211 N HA 0.048 4.788 4.740 -0.000 0.000 0.178 211 N C 1.542 177.038 175.510 -0.024 0.000 1.060 211 N CA 1.528 54.537 53.050 -0.068 0.000 0.901 211 N CB 0.131 38.499 38.487 -0.199 0.000 0.979 211 N HN 0.851 nan 8.380 nan 0.000 0.451 212 T N -3.906 110.597 114.554 -0.085 0.000 2.954 212 T HA 0.237 4.587 4.350 -0.000 0.000 0.252 212 T C 0.527 175.176 174.700 -0.086 0.000 0.983 212 T CA -0.158 61.898 62.100 -0.073 0.000 0.941 212 T CB 0.090 68.883 68.868 -0.125 0.000 1.141 212 T HN -0.265 nan 8.240 nan 0.000 0.500 213 V N 3.380 123.237 119.914 -0.095 0.000 2.406 213 V HA 0.373 4.493 4.120 -0.000 0.000 0.272 213 V C 1.226 177.282 176.094 -0.064 0.000 1.043 213 V CA -0.407 61.835 62.300 -0.096 0.000 0.915 213 V CB 0.983 32.715 31.823 -0.151 0.000 0.988 213 V HN 0.405 nan 8.190 nan 0.000 0.466 214 L N 4.572 125.782 121.223 -0.022 0.000 2.127 214 L HA 0.264 4.604 4.340 -0.000 0.000 0.203 214 L C 0.439 177.289 176.870 -0.032 0.000 1.080 214 L CA 1.226 56.067 54.840 0.002 0.000 0.768 214 L CB 0.044 42.146 42.059 0.071 0.000 0.924 214 L HN 0.579 nan 8.230 nan 0.000 0.444 215 F N 0.039 119.873 119.950 -0.194 0.000 2.596 215 F HA 0.524 5.051 4.527 -0.000 0.000 0.311 215 F C -2.834 172.872 175.800 -0.157 0.000 1.116 215 F CA -2.566 55.261 58.000 -0.288 0.000 0.957 215 F CB 1.559 40.267 39.000 -0.488 0.000 1.250 215 F HN -0.320 nan 8.300 nan 0.000 0.444 216 P HA 0.246 nan 4.420 nan 0.000 0.270 216 P C -1.016 176.046 177.300 -0.397 0.000 1.223 216 P CA -0.107 62.403 63.100 -0.984 0.000 0.785 216 P CB 0.594 31.834 31.700 -0.767 0.000 0.923 217 A N 2.455 125.127 122.820 -0.247 0.000 2.498 217 A HA 0.145 4.465 4.320 -0.000 0.000 0.239 217 A C 0.154 177.649 177.584 -0.150 0.000 1.068 217 A CA 0.238 52.182 52.037 -0.154 0.000 0.766 217 A CB -0.305 18.635 19.000 -0.100 0.000 1.003 217 A HN 0.422 nan 8.150 nan 0.000 0.497 218 Q N 0.377 120.104 119.800 -0.122 0.000 2.301 218 Q HA 0.707 5.047 4.340 -0.000 0.000 0.267 218 Q C -0.464 175.487 176.000 -0.081 0.000 1.035 218 Q CA -0.320 55.414 55.803 -0.116 0.000 0.856 218 Q CB 1.928 30.590 28.738 -0.127 0.000 1.337 218 Q HN 0.999 nan 8.270 nan 0.000 0.450 219 S N -1.585 114.072 115.700 -0.072 0.000 2.547 219 S HA 0.806 5.276 4.470 -0.000 0.000 0.270 219 S C 0.101 174.672 174.600 -0.048 0.000 1.150 219 S CA -0.124 58.045 58.200 -0.052 0.000 0.850 219 S CB 1.708 64.885 63.200 -0.040 0.000 1.118 219 S HN 1.098 nan 8.310 nan 0.000 0.461 220 G N 1.887 110.663 108.800 -0.039 0.000 2.562 220 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.250 220 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.250 220 G C 0.617 175.493 174.900 -0.039 0.000 1.269 220 G CA 0.596 45.677 45.100 -0.033 0.000 0.919 220 G HN 2.174 nan 8.290 nan 0.000 0.574 221 S N -0.282 115.398 115.700 -0.032 0.000 2.524 221 S HA 0.541 5.011 4.470 -0.000 0.000 0.215 221 S C 1.211 175.792 174.600 -0.032 0.000 0.986 221 S CA 0.956 59.137 58.200 -0.032 0.000 0.911 221 S CB 0.740 63.927 63.200 -0.021 0.000 0.805 221 S HN 1.846 nan 8.310 nan 0.000 0.501 222 G N 1.024 109.804 108.800 -0.033 0.000 2.502 222 G HA2 0.550 4.510 3.960 -0.000 0.000 0.305 222 G HA3 0.550 4.510 3.960 -0.000 0.000 0.305 222 G C -0.939 173.921 174.900 -0.066 0.000 1.190 222 G CA -0.623 44.461 45.100 -0.027 0.000 0.933 222 G HN 0.232 nan 8.290 nan 0.000 0.503 223 V N 0.936 120.808 119.914 -0.070 0.000 2.347 223 V HA 0.295 4.415 4.120 -0.000 0.000 0.280 223 V C 0.437 176.463 176.094 -0.113 0.000 1.021 223 V CA -0.862 61.335 62.300 -0.172 0.000 0.847 223 V CB 1.114 32.684 31.823 -0.420 0.000 0.990 223 V HN 0.731 nan 8.190 nan 0.000 0.444 224 K N 4.431 124.748 120.400 -0.137 0.000 2.339 224 K HA 0.525 4.845 4.320 -0.000 0.000 0.286 224 K C -0.418 176.083 176.600 -0.165 0.000 1.050 224 K CA -0.258 55.952 56.287 -0.128 0.000 0.956 224 K CB 1.100 33.510 32.500 -0.150 0.000 0.990 224 K HN 0.664 nan 8.250 nan 0.000 0.475 225 V N 0.168 120.017 119.914 -0.109 0.000 3.126 225 V HA 0.924 5.044 4.120 -0.000 0.000 0.314 225 V C -0.693 175.356 176.094 -0.075 0.000 1.138 225 V CA -0.974 61.273 62.300 -0.089 0.000 1.034 225 V CB 1.484 33.317 31.823 0.017 0.000 1.075 225 V HN 0.867 nan 8.190 nan 0.000 0.442 226 A N 0.959 123.773 122.820 -0.009 0.000 2.387 226 A HA 0.922 5.242 4.320 -0.000 0.000 0.298 226 A C 0.288 178.002 177.584 0.218 0.000 1.165 226 A CA -0.116 51.979 52.037 0.096 0.000 0.814 226 A CB 1.327 20.431 19.000 0.173 0.000 1.357 226 A HN 1.793 nan 8.150 nan 0.000 0.443 227 T N -1.849 112.831 114.554 0.209 0.000 2.856 227 T HA 0.168 4.518 4.350 -0.000 0.000 0.306 227 T C 0.880 175.675 174.700 0.157 0.000 1.062 227 T CA 0.614 62.832 62.100 0.198 0.000 1.083 227 T CB 0.776 69.722 68.868 0.129 0.000 0.984 227 T HN 0.759 nan 8.240 nan 0.000 0.542 228 E N 1.180 121.365 120.200 -0.026 0.000 2.097 228 E HA -0.216 4.134 4.350 -0.000 0.000 0.196 228 E C 2.289 178.772 176.600 -0.195 0.000 1.000 228 E CA 1.305 57.395 56.400 -0.517 0.000 0.804 228 E CB -0.558 28.638 29.700 -0.839 0.000 0.740 228 E HN 0.850 nan 8.360 nan 0.000 0.454 229 A N 0.981 123.757 122.820 -0.074 0.000 1.877 229 A HA -0.238 4.082 4.320 -0.000 0.000 0.216 229 A C 1.932 179.534 177.584 0.029 0.000 1.186 229 A CA 1.782 53.803 52.037 -0.027 0.000 0.620 229 A CB -0.524 18.474 19.000 -0.005 0.000 0.822 229 A HN 0.327 nan 8.150 nan 0.000 0.443 230 E N -0.326 119.941 120.200 0.111 0.000 2.051 230 E HA -0.078 4.272 4.350 -0.000 0.000 0.192 230 E C 2.333 179.112 176.600 0.298 0.000 0.991 230 E CA 1.008 57.537 56.400 0.214 0.000 0.799 230 E CB -0.299 29.608 29.700 0.344 0.000 0.748 230 E HN 0.608 nan 8.360 nan 0.000 0.449 231 A N 1.355 124.401 122.820 0.376 0.000 1.902 231 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 231 A C 2.048 179.757 177.584 0.208 0.000 1.181 231 A CA 1.317 53.611 52.037 0.429 0.000 0.623 231 A CB -0.380 18.854 19.000 0.389 0.000 0.818 231 A HN 0.070 nan 8.150 nan 0.000 0.443 232 R N -0.640 119.906 120.500 0.077 0.000 2.096 232 R HA -0.146 4.194 4.340 -0.000 0.000 0.235 232 R C 2.463 178.759 176.300 -0.007 0.000 1.127 232 R CA 1.555 57.666 56.100 0.019 0.000 0.968 232 R CB -0.333 29.945 30.300 -0.036 0.000 0.861 232 R HN 0.690 nan 8.270 nan 0.000 0.440 233 Q N -0.660 119.113 119.800 -0.045 0.000 2.061 233 Q HA -0.213 4.127 4.340 -0.000 0.000 0.204 233 Q C 1.805 177.659 176.000 -0.242 0.000 0.984 233 Q CA 1.720 57.425 55.803 -0.163 0.000 0.846 233 Q CB -0.160 28.439 28.738 -0.232 0.000 0.902 233 Q HN 0.452 nan 8.270 nan 0.000 0.421 234 W N 0.448 121.607 121.300 -0.234 0.000 2.388 234 W HA -0.146 4.514 4.660 -0.000 0.000 0.294 234 W C 2.053 178.482 176.519 -0.150 0.000 1.212 234 W CA 0.274 57.431 57.345 -0.313 0.000 1.271 234 W CB -0.241 28.803 29.460 -0.694 0.000 1.126 234 W HN 0.177 nan 8.180 nan 0.000 0.535 235 L N 0.120 121.430 121.223 0.145 0.000 1.989 235 L HA -0.275 4.065 4.340 -0.000 0.000 0.211 235 L C 2.425 179.329 176.870 0.056 0.000 1.071 235 L CA 2.265 57.169 54.840 0.107 0.000 0.749 235 L CB -1.097 41.017 42.059 0.091 0.000 0.890 235 L HN -0.225 nan 8.230 nan 0.000 0.431 236 S N -0.763 114.942 115.700 0.008 0.000 2.356 236 S HA -0.250 4.220 4.470 -0.000 0.000 0.223 236 S C 1.832 176.419 174.600 -0.021 0.000 1.032 236 S CA 1.378 59.569 58.200 -0.016 0.000 1.005 236 S CB -0.421 62.752 63.200 -0.046 0.000 0.867 236 S HN 0.584 nan 8.310 nan 0.000 0.449 237 E N 1.552 121.710 120.200 -0.071 0.000 2.097 237 E HA -0.129 4.220 4.350 -0.000 0.000 0.196 237 E C 1.582 178.227 176.600 0.074 0.000 1.000 237 E CA 1.241 57.602 56.400 -0.064 0.000 0.804 237 E CB -0.400 29.117 29.700 -0.304 0.000 0.740 237 E HN 0.515 nan 8.360 nan 0.000 0.454 238 L N -0.099 121.189 121.223 0.110 0.000 2.554 238 L HA 0.114 4.454 4.340 -0.000 0.000 0.226 238 L C 0.698 177.617 176.870 0.082 0.000 1.137 238 L CA 0.372 55.295 54.840 0.138 0.000 0.863 238 L CB -0.433 41.710 42.059 0.139 0.000 0.985 238 L HN 0.217 nan 8.230 nan 0.000 0.451 239 N N 0.559 119.293 118.700 0.057 0.000 2.754 239 N HA -0.199 4.541 4.740 -0.000 0.000 0.248 239 N C -0.566 174.965 175.510 0.035 0.000 1.093 239 N CA 0.512 53.582 53.050 0.034 0.000 0.699 239 N CB -1.228 37.273 38.487 0.025 0.000 1.016 239 N HN 0.254 nan 8.380 nan 0.000 0.552 240 L N -0.094 121.159 121.223 0.050 0.000 2.360 240 L HA 0.631 4.971 4.340 -0.000 0.000 0.271 240 L C -1.523 175.379 176.870 0.054 0.000 1.057 240 L CA -1.881 52.995 54.840 0.060 0.000 0.803 240 L CB 0.917 43.029 42.059 0.088 0.000 1.207 240 L HN 0.004 nan 8.230 nan 0.000 0.445 241 P HA 0.160 nan 4.420 nan 0.000 0.272 241 P C -0.247 177.083 177.300 0.050 0.000 1.240 241 P CA -0.301 62.825 63.100 0.044 0.000 0.791 241 P CB 0.478 32.204 31.700 0.042 0.000 0.978 242 N N -0.385 118.341 118.700 0.043 0.000 2.272 242 N HA -0.159 4.580 4.740 -0.000 0.000 0.185 242 N C 1.438 176.983 175.510 0.058 0.000 1.014 242 N CA 1.209 54.288 53.050 0.048 0.000 0.870 242 N CB -0.301 38.209 38.487 0.038 0.000 0.975 242 N HN 0.440 nan 8.380 nan 0.000 0.433 243 S N -0.690 115.041 115.700 0.052 0.000 2.474 243 S HA 0.028 4.498 4.470 -0.000 0.000 0.235 243 S C 1.729 176.364 174.600 0.058 0.000 0.997 243 S CA 0.530 58.761 58.200 0.052 0.000 0.949 243 S CB 0.044 63.269 63.200 0.041 0.000 0.766 243 S HN 0.068 nan 8.310 nan 0.000 0.517 244 S N 0.863 116.602 115.700 0.066 0.000 2.562 244 S HA 0.271 4.741 4.470 -0.000 0.000 0.221 244 S C 0.301 174.960 174.600 0.098 0.000 0.975 244 S CA -0.190 58.054 58.200 0.073 0.000 0.918 244 S CB -0.330 62.922 63.200 0.087 0.000 0.772 244 S HN 0.534 nan 8.310 nan 0.000 0.531 245 L N 2.989 124.279 121.223 0.112 0.000 2.261 245 L HA 0.373 4.713 4.340 -0.000 0.000 0.289 245 L C -0.538 176.443 176.870 0.185 0.000 1.059 245 L CA 0.229 55.164 54.840 0.159 0.000 0.816 245 L CB 0.257 42.400 42.059 0.141 0.000 1.191 245 L HN -0.159 nan 8.230 nan 0.000 0.431 246 K N 3.373 123.892 120.400 0.199 0.000 2.324 246 K HA 0.385 4.704 4.320 -0.000 0.000 0.253 246 K C -0.567 176.100 176.600 0.111 0.000 0.932 246 K CA -0.693 55.682 56.287 0.147 0.000 0.799 246 K CB 1.937 34.488 32.500 0.084 0.000 1.154 246 K HN 0.595 nan 8.250 nan 0.000 0.425 247 S N 2.511 118.181 115.700 -0.049 0.000 2.549 247 S HA 0.127 4.597 4.470 -0.000 0.000 0.279 247 S C -1.186 173.316 174.600 -0.163 0.000 1.321 247 S CA -0.139 57.803 58.200 -0.430 0.000 1.054 247 S CB 0.122 63.091 63.200 -0.386 0.000 0.899 247 S HN 0.522 nan 8.310 nan 0.000 0.497 248 Y N 4.489 124.600 120.300 -0.314 0.000 2.361 248 Y HA 0.506 5.056 4.550 0.000 0.000 0.328 248 Y C 0.651 176.448 175.900 -0.173 0.000 1.044 248 Y CA 0.329 58.319 58.100 -0.184 0.000 1.085 248 Y CB 0.977 39.362 38.460 -0.126 0.000 1.194 248 Y HN 1.066 nan 8.280 nan 0.000 0.438 249 G N 2.724 111.218 108.800 -0.510 0.000 2.672 249 G HA2 -0.428 3.532 3.960 -0.000 0.000 0.324 249 G HA3 -0.428 3.532 3.960 -0.000 0.000 0.324 249 G C 1.124 175.926 174.900 -0.165 0.000 1.286 249 G CA 0.994 45.906 45.100 -0.313 0.000 1.004 249 G HN 1.415 nan 8.290 nan 0.000 0.548 250 S N 0.631 116.286 115.700 -0.076 0.000 2.607 250 S HA 0.472 4.942 4.470 -0.000 0.000 0.224 250 S C 1.149 175.746 174.600 -0.006 0.000 0.969 250 S CA 1.179 59.359 58.200 -0.034 0.000 0.927 250 S CB 0.061 63.260 63.200 -0.001 0.000 0.772 250 S HN 2.124 nan 8.310 nan 0.000 0.533 251 G N -0.691 108.083 108.800 -0.042 0.000 2.896 251 G HA2 0.609 4.569 3.960 -0.000 0.000 0.247 251 G HA3 0.609 4.569 3.960 -0.000 0.000 0.247 251 G C -1.899 172.885 174.900 -0.193 0.000 1.187 251 G CA -0.875 44.241 45.100 0.027 0.000 0.837 251 G HN 0.230 nan 8.290 nan 0.000 0.559 252 Y N -1.012 119.330 120.300 0.069 0.000 2.545 252 Y HA 0.628 5.178 4.550 -0.000 0.000 0.348 252 Y C 0.202 176.129 175.900 0.045 0.000 1.002 252 Y CA -0.769 57.379 58.100 0.080 0.000 1.039 252 Y CB 2.676 41.197 38.460 0.101 0.000 1.271 252 Y HN 0.545 nan 8.280 nan 0.000 0.467 253 V N -0.875 119.152 119.914 0.188 0.000 3.102 253 V HA 0.860 4.980 4.120 -0.000 0.000 0.312 253 V C -1.417 174.773 176.094 0.159 0.000 1.135 253 V CA -1.079 61.271 62.300 0.084 0.000 1.022 253 V CB 1.693 33.490 31.823 -0.043 0.000 1.056 253 V HN 0.451 nan 8.190 nan 0.000 0.436 254 V N 2.090 122.096 119.914 0.153 0.000 2.459 254 V HA 0.763 4.883 4.120 -0.000 0.000 0.295 254 V C 0.445 176.587 176.094 0.080 0.000 1.029 254 V CA 0.417 62.812 62.300 0.159 0.000 0.874 254 V CB 1.586 33.546 31.823 0.228 0.000 0.985 254 V HN 1.306 nan 8.190 nan 0.000 0.438 255 T N 0.797 115.386 114.554 0.058 0.000 2.910 255 T HA 0.728 5.078 4.350 -0.000 0.000 0.287 255 T C -0.014 174.680 174.700 -0.009 0.000 1.050 255 T CA -0.669 61.429 62.100 -0.004 0.000 1.011 255 T CB 1.736 70.583 68.868 -0.035 0.000 1.195 255 T HN 0.835 nan 8.240 nan 0.000 0.540 256 V N -0.511 119.308 119.914 -0.157 0.000 2.999 256 V HA 0.317 4.437 4.120 -0.000 0.000 0.307 256 V C 0.091 176.081 176.094 -0.173 0.000 1.084 256 V CA -0.577 61.539 62.300 -0.306 0.000 1.155 256 V CB 0.070 31.220 31.823 -1.122 0.000 0.975 256 V HN 0.984 nan 8.190 nan 0.000 0.490 257 D N 2.840 123.264 120.400 0.041 0.000 2.339 257 D HA 0.279 4.919 4.640 -0.000 0.000 0.241 257 D C 0.648 176.975 176.300 0.045 0.000 1.183 257 D CA -0.039 54.008 54.000 0.080 0.000 0.859 257 D CB 0.755 41.655 40.800 0.167 0.000 1.067 257 D HN 0.613 nan 8.370 nan 0.000 0.484 258 L N 2.861 124.083 121.223 -0.001 0.000 2.567 258 L HA 0.035 4.375 4.340 -0.000 0.000 0.225 258 L C 2.311 179.203 176.870 0.038 0.000 1.119 258 L CA 0.478 55.337 54.840 0.032 0.000 0.871 258 L CB -0.414 41.652 42.059 0.013 0.000 1.036 258 L HN 0.503 nan 8.230 nan 0.000 0.459 259 T N -2.160 112.412 114.554 0.031 0.000 2.788 259 T HA -0.076 4.274 4.350 -0.000 0.000 0.268 259 T C -0.454 174.245 174.700 -0.002 0.000 1.044 259 T CA 0.764 62.876 62.100 0.020 0.000 1.139 259 T CB -1.464 67.418 68.868 0.022 0.000 0.867 259 T HN 0.150 nan 8.240 nan 0.000 0.454 260 P HA 0.050 nan 4.420 nan 0.000 0.215 260 P C 1.679 178.919 177.300 -0.100 0.000 1.153 260 P CA 0.794 63.844 63.100 -0.084 0.000 0.853 260 P CB -0.260 31.357 31.700 -0.138 0.000 0.788 261 L N -1.007 120.169 121.223 -0.078 0.000 2.056 261 L HA -0.204 4.136 4.340 -0.000 0.000 0.207 261 L C 2.622 179.515 176.870 0.038 0.000 1.078 261 L CA 1.592 56.418 54.840 -0.022 0.000 0.749 261 L CB -1.090 40.988 42.059 0.032 0.000 0.901 261 L HN -0.009 nan 8.230 nan 0.000 0.433 262 Q N 0.018 119.841 119.800 0.037 0.000 2.084 262 Q HA -0.260 4.080 4.340 -0.000 0.000 0.202 262 Q C 2.186 178.215 176.000 0.048 0.000 0.978 262 Q CA 1.645 57.477 55.803 0.049 0.000 0.844 262 Q CB -0.109 28.654 28.738 0.041 0.000 0.898 262 Q HN 0.213 nan 8.270 nan 0.000 0.426 263 K N 0.957 121.374 120.400 0.028 0.000 2.057 263 K HA -0.109 4.211 4.320 -0.000 0.000 0.207 263 K C 1.848 178.482 176.600 0.056 0.000 1.049 263 K CA 1.413 57.718 56.287 0.029 0.000 0.931 263 K CB -0.123 32.378 32.500 0.001 0.000 0.714 263 K HN 0.117 nan 8.250 nan 0.000 0.440 264 M N -0.312 119.313 119.600 0.042 0.000 2.082 264 M HA -0.209 4.271 4.480 -0.000 0.000 0.258 264 M C 2.015 178.459 176.300 0.239 0.000 1.069 264 M CA 1.725 57.101 55.300 0.128 0.000 1.102 264 M CB -0.326 32.317 32.600 0.071 0.000 1.336 264 M HN -0.014 nan 8.290 nan 0.000 0.404 265 V N 0.171 120.190 119.914 0.175 0.000 2.343 265 V HA -0.304 3.816 4.120 -0.000 0.000 0.247 265 V C 2.193 178.363 176.094 0.128 0.000 1.051 265 V CA 1.899 64.291 62.300 0.153 0.000 1.036 265 V CB -0.820 31.069 31.823 0.110 0.000 0.654 265 V HN 0.528 nan 8.190 nan 0.000 0.451 266 Q N -0.369 119.496 119.800 0.108 0.000 2.061 266 Q HA -0.244 4.096 4.340 -0.000 0.000 0.204 266 Q C 2.079 178.151 176.000 0.120 0.000 0.984 266 Q CA 1.968 57.827 55.803 0.092 0.000 0.846 266 Q CB -0.274 28.507 28.738 0.071 0.000 0.902 266 Q HN 0.608 nan 8.270 nan 0.000 0.421 267 D N 0.362 120.864 120.400 0.170 0.000 2.144 267 D HA -0.116 4.524 4.640 -0.000 0.000 0.199 267 D C 1.782 178.254 176.300 0.286 0.000 0.984 267 D CA 0.868 55.010 54.000 0.237 0.000 0.834 267 D CB -0.125 40.843 40.800 0.280 0.000 0.955 267 D HN 0.245 nan 8.370 nan 0.000 0.465 268 I N 1.171 121.913 120.570 0.288 0.000 2.142 268 I HA -0.258 3.912 4.170 -0.000 0.000 0.240 268 I C 1.840 177.975 176.117 0.031 0.000 1.078 268 I CA 1.184 62.565 61.300 0.134 0.000 1.343 268 I CB -0.154 37.923 38.000 0.129 0.000 1.046 268 I HN -0.119 nan 8.210 nan 0.000 0.405 269 D N 0.911 121.341 120.400 0.050 0.000 2.182 269 D HA -0.153 4.487 4.640 -0.000 0.000 0.201 269 D C 2.143 178.459 176.300 0.027 0.000 0.986 269 D CA 1.537 55.551 54.000 0.023 0.000 0.847 269 D CB -0.566 40.252 40.800 0.031 0.000 0.942 269 D HN 0.446 nan 8.370 nan 0.000 0.467 270 G N 0.387 109.220 108.800 0.056 0.000 2.498 270 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.219 270 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.219 270 G C 1.668 176.595 174.900 0.045 0.000 1.119 270 G CA 0.053 45.188 45.100 0.058 0.000 0.766 270 G HN 0.277 nan 8.290 nan 0.000 0.552 271 L N -0.065 121.171 121.223 0.021 0.000 2.291 271 L HA 0.246 4.586 4.340 -0.000 0.000 0.214 271 L C 1.461 178.317 176.870 -0.024 0.000 1.120 271 L CA 0.618 55.447 54.840 -0.017 0.000 0.799 271 L CB -0.576 41.412 42.059 -0.119 0.000 0.925 271 L HN 0.412 nan 8.230 nan 0.000 0.446 272 G N -0.897 107.890 108.800 -0.021 0.000 2.539 272 G HA2 0.100 4.060 3.960 -0.000 0.000 0.686 272 G HA3 0.100 4.060 3.960 -0.000 0.000 0.686 272 G C -0.474 174.405 174.900 -0.035 0.000 1.258 272 G CA -0.719 44.368 45.100 -0.021 0.000 0.846 272 G HN 0.282 nan 8.290 nan 0.000 0.647 273 A N 2.304 125.108 122.820 -0.028 0.000 2.540 273 A HA 0.601 4.921 4.320 -0.000 0.000 0.239 273 A C -0.424 177.133 177.584 -0.045 0.000 1.061 273 A CA 0.408 52.425 52.037 -0.034 0.000 0.758 273 A CB -0.395 18.591 19.000 -0.024 0.000 0.991 273 A HN 0.928 nan 8.150 nan 0.000 0.502 274 P HA 0.248 nan 4.420 nan 0.000 0.272 274 P C 0.699 177.970 177.300 -0.049 0.000 1.254 274 P CA 0.177 63.238 63.100 -0.064 0.000 0.795 274 P CB 0.328 31.983 31.700 -0.075 0.000 1.022 275 G N 0.404 109.174 108.800 -0.050 0.000 2.494 275 G HA2 0.115 4.075 3.960 -0.000 0.000 0.270 275 G HA3 0.115 4.075 3.960 -0.000 0.000 0.270 275 G C 0.867 175.745 174.900 -0.036 0.000 1.423 275 G CA -0.442 44.635 45.100 -0.039 0.000 1.055 275 G HN 0.409 nan 8.290 nan 0.000 0.536 276 K N 0.300 120.682 120.400 -0.030 0.000 2.228 276 K HA -0.039 4.281 4.320 -0.000 0.000 0.202 276 K C 1.515 178.099 176.600 -0.028 0.000 1.051 276 K CA 1.257 57.529 56.287 -0.026 0.000 0.960 276 K CB -0.178 32.310 32.500 -0.020 0.000 0.743 276 K HN 0.576 nan 8.250 nan 0.000 0.458 277 D N 0.963 121.345 120.400 -0.031 0.000 2.363 277 D HA -0.078 4.562 4.640 -0.000 0.000 0.226 277 D C 0.505 176.780 176.300 -0.042 0.000 1.020 277 D CA 0.893 54.874 54.000 -0.031 0.000 0.892 277 D CB -0.070 40.712 40.800 -0.029 0.000 0.900 277 D HN 0.162 nan 8.370 nan 0.000 0.531 278 S N -2.345 113.325 115.700 -0.049 0.000 3.228 278 S HA -0.253 4.217 4.470 -0.000 0.000 0.282 278 S C 0.124 174.672 174.600 -0.088 0.000 1.286 278 S CA 0.815 58.975 58.200 -0.066 0.000 1.066 278 S CB -2.615 60.544 63.200 -0.067 0.000 1.277 278 S HN 0.577 nan 8.310 nan 0.000 0.661 279 K N 0.449 120.802 120.400 -0.079 0.000 2.238 279 K HA 0.786 5.106 4.320 -0.000 0.000 0.239 279 K C -0.645 175.901 176.600 -0.090 0.000 0.987 279 K CA -0.946 55.285 56.287 -0.093 0.000 0.857 279 K CB 1.556 34.011 32.500 -0.074 0.000 1.154 279 K HN 0.245 nan 8.250 nan 0.000 0.439 280 L N 2.113 123.270 121.223 -0.109 0.000 2.343 280 L HA 0.258 4.598 4.340 -0.000 0.000 0.278 280 L C -0.555 176.260 176.870 -0.091 0.000 0.996 280 L CA -0.591 54.188 54.840 -0.101 0.000 0.831 280 L CB 1.566 43.547 42.059 -0.131 0.000 1.232 280 L HN 0.614 nan 8.230 nan 0.000 0.413 281 E N 5.487 125.647 120.200 -0.066 0.000 2.344 281 E HA 0.360 4.710 4.350 -0.000 0.000 0.270 281 E C -0.823 175.753 176.600 -0.039 0.000 1.021 281 E CA 0.134 56.502 56.400 -0.054 0.000 0.887 281 E CB 1.639 31.316 29.700 -0.039 0.000 0.997 281 E HN 0.547 nan 8.360 nan 0.000 0.429 282 M N 1.941 121.524 119.600 -0.028 0.000 2.484 282 M HA 0.156 4.636 4.480 -0.000 0.000 0.289 282 M C -0.478 175.840 176.300 0.030 0.000 1.206 282 M CA -1.134 54.174 55.300 0.012 0.000 0.892 282 M CB 2.115 34.745 32.600 0.050 0.000 1.712 282 M HN 0.317 nan 8.290 nan 0.000 0.462 283 D N 1.105 121.534 120.400 0.047 0.000 2.357 283 D HA 0.090 4.730 4.640 -0.000 0.000 0.242 283 D C -0.009 176.353 176.300 0.102 0.000 1.153 283 D CA 0.037 54.070 54.000 0.055 0.000 0.918 283 D CB 0.655 41.482 40.800 0.045 0.000 1.181 283 D HN 0.758 nan 8.370 nan 0.000 0.435 284 N N 0.386 119.144 118.700 0.097 0.000 2.149 284 N HA -0.161 4.578 4.740 -0.000 0.000 0.188 284 N C 1.735 177.347 175.510 0.169 0.000 1.019 284 N CA 1.263 54.403 53.050 0.150 0.000 0.857 284 N CB -0.079 38.472 38.487 0.107 0.000 0.997 284 N HN 0.596 nan 8.380 nan 0.000 0.426 285 A N 1.745 124.633 122.820 0.113 0.000 1.877 285 A HA -0.201 4.119 4.320 -0.000 0.000 0.216 285 A C 2.089 179.739 177.584 0.109 0.000 1.186 285 A CA 1.335 53.429 52.037 0.095 0.000 0.620 285 A CB -0.486 18.554 19.000 0.067 0.000 0.822 285 A HN 0.177 nan 8.150 nan 0.000 0.443 286 K N -1.777 118.695 120.400 0.120 0.000 2.063 286 K HA -0.221 4.099 4.320 -0.000 0.000 0.208 286 K C 1.969 178.686 176.600 0.195 0.000 1.048 286 K CA 1.879 58.246 56.287 0.133 0.000 0.928 286 K CB -0.401 32.165 32.500 0.110 0.000 0.713 286 K HN 0.544 nan 8.250 nan 0.000 0.442 287 Y N 1.775 122.148 120.300 0.123 0.000 2.128 287 Y HA -0.254 4.296 4.550 -0.000 0.000 0.284 287 Y C 2.271 178.321 175.900 0.250 0.000 1.154 287 Y CA 1.697 59.910 58.100 0.189 0.000 1.149 287 Y CB -0.170 38.362 38.460 0.119 0.000 0.976 287 Y HN 0.156 nan 8.280 nan 0.000 0.505 288 Q N 0.075 119.879 119.800 0.008 0.000 2.124 288 Q HA -0.159 4.181 4.340 -0.000 0.000 0.202 288 Q C 2.528 178.480 176.000 -0.080 0.000 0.977 288 Q CA 1.422 57.176 55.803 -0.081 0.000 0.850 288 Q CB -0.736 28.026 28.738 0.040 0.000 0.901 288 Q HN 0.642 nan 8.270 nan 0.000 0.429 289 A N -0.040 122.785 122.820 0.008 0.000 1.898 289 A HA -0.164 4.156 4.320 -0.000 0.000 0.216 289 A C 1.859 179.453 177.584 0.017 0.000 1.181 289 A CA 1.154 53.203 52.037 0.020 0.000 0.620 289 A CB -1.048 17.988 19.000 0.060 0.000 0.819 289 A HN 0.542 nan 8.150 nan 0.000 0.442 290 W N 0.678 121.925 121.300 -0.089 0.000 2.335 290 W HA -0.250 4.410 4.660 -0.000 0.000 0.311 290 W C 2.326 178.793 176.519 -0.087 0.000 1.213 290 W CA 2.162 59.468 57.345 -0.066 0.000 1.274 290 W CB -0.379 29.052 29.460 -0.049 0.000 1.148 290 W HN 0.484 nan 8.180 nan 0.000 0.498 291 Q N -0.125 119.391 119.800 -0.473 0.000 2.084 291 Q HA -0.242 4.098 4.340 -0.000 0.000 0.202 291 Q C 2.453 178.214 176.000 -0.398 0.000 0.978 291 Q CA 2.343 57.750 55.803 -0.661 0.000 0.844 291 Q CB -0.659 27.758 28.738 -0.535 0.000 0.898 291 Q HN 0.258 nan 8.270 nan 0.000 0.426 292 S N -0.783 114.768 115.700 -0.248 0.000 2.370 292 S HA -0.129 4.341 4.470 -0.000 0.000 0.226 292 S C 1.781 176.288 174.600 -0.155 0.000 1.033 292 S CA 1.413 59.525 58.200 -0.146 0.000 1.011 292 S CB -0.677 62.471 63.200 -0.086 0.000 0.852 292 S HN 0.665 nan 8.310 nan 0.000 0.457 293 G N -0.138 108.543 108.800 -0.198 0.000 2.402 293 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.216 293 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.216 293 G C 1.266 176.033 174.900 -0.222 0.000 1.162 293 G CA 0.726 45.722 45.100 -0.173 0.000 0.777 293 G HN 0.556 nan 8.290 nan 0.000 0.539 294 F N 1.738 121.348 119.950 -0.568 0.000 2.102 294 F HA -0.027 4.500 4.527 -0.000 0.000 0.298 294 F C 2.683 178.336 175.800 -0.245 0.000 1.105 294 F CA 1.704 59.406 58.000 -0.497 0.000 1.239 294 F CB 0.115 38.559 39.000 -0.926 0.000 0.991 294 F HN -0.075 nan 8.300 nan 0.000 0.474 295 K N 0.597 120.974 120.400 -0.039 0.000 2.063 295 K HA -0.169 4.151 4.320 -0.000 0.000 0.208 295 K C 2.292 178.852 176.600 -0.067 0.000 1.048 295 K CA 1.285 57.566 56.287 -0.010 0.000 0.928 295 K CB -1.195 31.299 32.500 -0.011 0.000 0.713 295 K HN 0.389 nan 8.250 nan 0.000 0.442 296 A N 1.775 124.538 122.820 -0.094 0.000 1.908 296 A HA -0.204 4.116 4.320 -0.000 0.000 0.218 296 A C 2.199 179.723 177.584 -0.101 0.000 1.181 296 A CA 1.392 53.382 52.037 -0.079 0.000 0.627 296 A CB -0.295 18.661 19.000 -0.073 0.000 0.818 296 A HN 0.244 nan 8.150 nan 0.000 0.445 297 Q N -0.562 119.135 119.800 -0.172 0.000 2.079 297 Q HA -0.173 4.167 4.340 -0.000 0.000 0.200 297 Q C 1.978 177.857 176.000 -0.201 0.000 0.974 297 Q CA 1.604 57.285 55.803 -0.203 0.000 0.840 297 Q CB -0.507 28.062 28.738 -0.282 0.000 0.898 297 Q HN 0.900 nan 8.270 nan 0.000 0.430 298 E N 0.646 120.726 120.200 -0.200 0.000 2.085 298 E HA -0.210 4.139 4.350 -0.000 0.000 0.194 298 E C 1.585 178.217 176.600 0.053 0.000 0.994 298 E CA 0.952 57.355 56.400 0.004 0.000 0.801 298 E CB 0.261 30.041 29.700 0.134 0.000 0.743 298 E HN 0.206 nan 8.360 nan 0.000 0.453 299 E N 0.576 120.784 120.200 0.014 0.000 2.110 299 E HA -0.163 4.187 4.350 -0.000 0.000 0.193 299 E C 1.844 178.449 176.600 0.008 0.000 0.988 299 E CA 0.638 57.052 56.400 0.024 0.000 0.804 299 E CB -0.306 29.396 29.700 0.004 0.000 0.745 299 E HN 0.322 nan 8.360 nan 0.000 0.458 300 N N 0.480 119.167 118.700 -0.022 0.000 2.120 300 N HA -0.111 4.629 4.740 -0.000 0.000 0.188 300 N C 1.928 177.439 175.510 0.001 0.000 1.024 300 N CA 1.038 54.076 53.050 -0.020 0.000 0.852 300 N CB -0.290 38.174 38.487 -0.039 0.000 1.003 300 N HN 0.221 nan 8.380 nan 0.000 0.424 301 M N 0.703 120.301 119.600 -0.003 0.000 2.132 301 M HA -0.116 4.364 4.480 -0.000 0.000 0.263 301 M C 2.139 178.529 176.300 0.150 0.000 1.065 301 M CA 1.276 56.621 55.300 0.076 0.000 1.122 301 M CB -0.101 32.449 32.600 -0.083 0.000 1.365 301 M HN 0.034 nan 8.290 nan 0.000 0.411 302 K N -0.415 120.070 120.400 0.141 0.000 2.057 302 K HA -0.140 4.180 4.320 -0.000 0.000 0.207 302 K C 1.757 178.322 176.600 -0.059 0.000 1.049 302 K CA 1.755 58.050 56.287 0.012 0.000 0.931 302 K CB -0.021 32.526 32.500 0.078 0.000 0.714 302 K HN 0.260 nan 8.250 nan 0.000 0.440 303 T N 0.177 114.716 114.554 -0.023 0.000 2.746 303 T HA -0.117 4.232 4.350 -0.000 0.000 0.267 303 T C 1.737 176.401 174.700 -0.060 0.000 1.039 303 T CA 1.820 63.898 62.100 -0.037 0.000 1.142 303 T CB -0.357 68.498 68.868 -0.020 0.000 0.866 303 T HN 0.338 nan 8.240 nan 0.000 0.444 304 T N 2.428 116.949 114.554 -0.054 0.000 2.652 304 T HA -0.067 4.283 4.350 -0.000 0.000 0.267 304 T C 1.898 176.460 174.700 -0.229 0.000 1.039 304 T CA 1.040 63.078 62.100 -0.102 0.000 1.153 304 T CB -0.520 68.325 68.868 -0.039 0.000 0.863 304 T HN 0.127 nan 8.240 nan 0.000 0.428 305 L N 1.248 122.324 121.223 -0.246 0.000 2.017 305 L HA -0.089 4.251 4.340 -0.000 0.000 0.208 305 L C 2.605 179.350 176.870 -0.209 0.000 1.073 305 L CA 1.892 56.541 54.840 -0.318 0.000 0.745 305 L CB -0.868 40.994 42.059 -0.329 0.000 0.894 305 L HN 0.280 nan 8.230 nan 0.000 0.432 306 Q N -1.255 118.449 119.800 -0.160 0.000 2.077 306 Q HA -0.244 4.096 4.340 -0.000 0.000 0.206 306 Q C 1.933 177.889 176.000 -0.072 0.000 0.989 306 Q CA 2.603 58.345 55.803 -0.101 0.000 0.853 306 Q CB -0.204 28.488 28.738 -0.078 0.000 0.907 306 Q HN 0.580 nan 8.270 nan 0.000 0.418 307 T N 1.444 115.955 114.554 -0.073 0.000 2.720 307 T HA -0.122 4.228 4.350 -0.000 0.000 0.268 307 T C 1.794 176.482 174.700 -0.021 0.000 1.037 307 T CA 1.319 63.394 62.100 -0.042 0.000 1.144 307 T CB -0.136 68.710 68.868 -0.037 0.000 0.864 307 T HN 0.259 nan 8.240 nan 0.000 0.444 308 L N 1.026 122.214 121.223 -0.058 0.000 2.109 308 L HA -0.063 4.277 4.340 -0.000 0.000 0.207 308 L C 3.075 179.987 176.870 0.070 0.000 1.086 308 L CA 1.534 56.383 54.840 0.014 0.000 0.760 308 L CB -1.051 40.928 42.059 -0.135 0.000 0.910 308 L HN 0.432 nan 8.230 nan 0.000 0.437 309 T N -3.366 111.195 114.554 0.011 0.000 2.821 309 T HA -0.190 4.160 4.350 -0.000 0.000 0.267 309 T C 1.772 176.524 174.700 0.086 0.000 1.046 309 T CA 0.881 63.023 62.100 0.068 0.000 1.139 309 T CB -0.227 68.648 68.868 0.011 0.000 0.871 309 T HN 0.331 nan 8.240 nan 0.000 0.454 310 Q N 0.959 120.764 119.800 0.008 0.000 2.046 310 Q HA -0.021 4.319 4.340 -0.000 0.000 0.200 310 Q C 2.520 178.460 176.000 -0.100 0.000 0.975 310 Q CA 1.321 57.105 55.803 -0.033 0.000 0.836 310 Q CB -0.162 28.555 28.738 -0.035 0.000 0.896 310 Q HN 0.550 nan 8.270 nan 0.000 0.428 311 K N -0.083 120.254 120.400 -0.105 0.000 2.097 311 K HA -0.200 4.120 4.320 -0.000 0.000 0.206 311 K C 2.018 178.186 176.600 -0.719 0.000 1.049 311 K CA 1.331 57.455 56.287 -0.272 0.000 0.933 311 K CB -0.258 32.214 32.500 -0.047 0.000 0.717 311 K HN 0.222 nan 8.250 nan 0.000 0.442 312 Y N 1.775 121.729 120.300 -0.578 0.000 2.097 312 Y HA -0.268 4.282 4.550 -0.000 0.000 0.282 312 Y C 2.212 177.916 175.900 -0.326 0.000 1.152 312 Y CA 1.749 59.547 58.100 -0.504 0.000 1.136 312 Y CB -0.571 37.819 38.460 -0.117 0.000 0.975 312 Y HN -0.093 nan 8.280 nan 0.000 0.498 313 S N 0.901 116.276 115.700 -0.541 0.000 2.383 313 S HA -0.214 4.256 4.470 -0.000 0.000 0.229 313 S C 1.681 176.021 174.600 -0.434 0.000 1.030 313 S CA 1.491 59.373 58.200 -0.531 0.000 1.002 313 S CB -0.426 62.685 63.200 -0.148 0.000 0.829 313 S HN 0.581 nan 8.310 nan 0.000 0.467 314 N N 1.534 120.029 118.700 -0.341 0.000 2.270 314 N HA 0.111 4.851 4.740 -0.000 0.000 0.181 314 N C 1.765 177.161 175.510 -0.190 0.000 1.016 314 N CA 1.041 53.962 53.050 -0.216 0.000 0.870 314 N CB -0.575 37.823 38.487 -0.148 0.000 0.979 314 N HN 0.402 nan 8.380 nan 0.000 0.431 315 A N 1.048 123.660 122.820 -0.345 0.000 1.902 315 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 315 A C 2.170 179.672 177.584 -0.136 0.000 1.181 315 A CA 1.641 53.557 52.037 -0.202 0.000 0.623 315 A CB -0.723 17.901 19.000 -0.628 0.000 0.818 315 A HN 0.296 nan 8.150 nan 0.000 0.443 316 N N -0.060 118.405 118.700 -0.392 0.000 2.188 316 N HA -0.097 4.643 4.740 -0.000 0.000 0.184 316 N C 1.847 177.318 175.510 -0.066 0.000 1.018 316 N CA 1.708 54.592 53.050 -0.276 0.000 0.858 316 N CB -0.221 37.917 38.487 -0.582 0.000 0.989 316 N HN 0.331 nan 8.380 nan 0.000 0.426 317 S N 0.108 115.745 115.700 -0.104 0.000 2.368 317 S HA -0.078 4.392 4.470 -0.000 0.000 0.225 317 S C 1.844 176.454 174.600 0.017 0.000 1.030 317 S CA 0.749 58.929 58.200 -0.034 0.000 0.999 317 S CB -0.336 62.827 63.200 -0.062 0.000 0.844 317 S HN 0.418 nan 8.310 nan 0.000 0.459 318 L N -0.106 121.141 121.223 0.040 0.000 2.056 318 L HA -0.111 4.229 4.340 -0.000 0.000 0.207 318 L C 2.185 179.111 176.870 0.094 0.000 1.078 318 L CA 1.549 56.426 54.840 0.060 0.000 0.749 318 L CB -0.352 41.776 42.059 0.115 0.000 0.901 318 L HN 0.351 nan 8.230 nan 0.000 0.433 319 Y N 0.336 120.666 120.300 0.050 0.000 2.181 319 Y HA -0.314 4.236 4.550 -0.000 0.000 0.288 319 Y C 2.229 178.167 175.900 0.063 0.000 1.146 319 Y CA 2.114 60.261 58.100 0.078 0.000 1.164 319 Y CB -0.152 38.368 38.460 0.099 0.000 0.982 319 Y HN 0.390 nan 8.280 nan 0.000 0.515 320 D N -0.620 119.907 120.400 0.212 0.000 2.178 320 D HA -0.188 4.452 4.640 -0.000 0.000 0.201 320 D C 1.613 177.935 176.300 0.037 0.000 0.980 320 D CA 1.759 55.835 54.000 0.128 0.000 0.842 320 D CB -0.291 40.575 40.800 0.111 0.000 0.948 320 D HN 0.513 nan 8.370 nan 0.000 0.472 321 N N -0.736 117.966 118.700 0.003 0.000 2.120 321 N HA -0.113 4.627 4.740 -0.000 0.000 0.188 321 N C 1.812 177.276 175.510 -0.077 0.000 1.024 321 N CA 0.673 53.702 53.050 -0.036 0.000 0.852 321 N CB -0.004 38.450 38.487 -0.055 0.000 1.003 321 N HN 0.202 nan 8.380 nan 0.000 0.424 322 L N 0.524 121.665 121.223 -0.137 0.000 2.017 322 L HA -0.150 4.189 4.340 -0.000 0.000 0.208 322 L C 2.258 179.147 176.870 0.033 0.000 1.073 322 L CA 0.824 55.561 54.840 -0.172 0.000 0.745 322 L CB -0.609 41.300 42.059 -0.250 0.000 0.894 322 L HN 0.061 nan 8.230 nan 0.000 0.432 323 V N 0.088 119.978 119.914 -0.041 0.000 2.324 323 V HA -0.336 3.784 4.120 -0.000 0.000 0.250 323 V C 2.525 178.659 176.094 0.067 0.000 1.060 323 V CA 1.886 64.201 62.300 0.025 0.000 1.042 323 V CB -0.573 31.279 31.823 0.049 0.000 0.650 323 V HN 0.429 nan 8.190 nan 0.000 0.450 324 K N -0.530 119.903 120.400 0.055 0.000 2.097 324 K HA -0.114 4.206 4.320 -0.000 0.000 0.205 324 K C 2.048 178.687 176.600 0.065 0.000 1.050 324 K CA 1.267 57.591 56.287 0.062 0.000 0.938 324 K CB -0.320 32.206 32.500 0.043 0.000 0.718 324 K HN 0.348 nan 8.250 nan 0.000 0.442 325 V N 1.975 121.928 119.914 0.064 0.000 2.343 325 V HA -0.256 3.864 4.120 -0.000 0.000 0.247 325 V C 2.207 178.397 176.094 0.160 0.000 1.051 325 V CA 1.602 63.959 62.300 0.095 0.000 1.036 325 V CB -0.442 31.426 31.823 0.074 0.000 0.654 325 V HN 0.282 nan 8.190 nan 0.000 0.451 326 L N -0.233 121.114 121.223 0.207 0.000 2.012 326 L HA -0.187 4.153 4.340 -0.000 0.000 0.210 326 L C 2.660 179.600 176.870 0.116 0.000 1.073 326 L CA 1.911 56.865 54.840 0.189 0.000 0.748 326 L CB -0.785 41.362 42.059 0.148 0.000 0.891 326 L HN 0.307 nan 8.230 nan 0.000 0.431 327 S N -0.639 115.097 115.700 0.060 0.000 2.368 327 S HA -0.218 4.252 4.470 -0.000 0.000 0.225 327 S C 2.198 176.830 174.600 0.052 0.000 1.030 327 S CA 1.694 59.898 58.200 0.007 0.000 0.999 327 S CB -0.287 62.917 63.200 0.006 0.000 0.844 327 S HN 0.509 nan 8.310 nan 0.000 0.459 328 S N 0.992 116.735 115.700 0.072 0.000 2.383 328 S HA -0.128 4.342 4.470 -0.000 0.000 0.227 328 S C 1.916 176.558 174.600 0.070 0.000 1.026 328 S CA 1.812 60.052 58.200 0.067 0.000 0.981 328 S CB -0.818 62.416 63.200 0.056 0.000 0.818 328 S HN 0.527 nan 8.310 nan 0.000 0.472 329 T N 2.441 117.048 114.554 0.089 0.000 2.684 329 T HA -0.020 4.330 4.350 -0.000 0.000 0.267 329 T C 1.702 176.478 174.700 0.127 0.000 1.036 329 T CA 1.786 63.947 62.100 0.102 0.000 1.148 329 T CB -0.423 68.517 68.868 0.119 0.000 0.863 329 T HN 0.431 nan 8.240 nan 0.000 0.436 330 I N 0.905 121.556 120.570 0.135 0.000 2.252 330 I HA -0.147 4.023 4.170 -0.000 0.000 0.245 330 I C 2.773 178.932 176.117 0.070 0.000 1.102 330 I CA 1.032 62.396 61.300 0.106 0.000 1.385 330 I CB -0.333 37.695 38.000 0.048 0.000 1.064 330 I HN 0.252 nan 8.210 nan 0.000 0.414 331 S N 0.211 115.948 115.700 0.061 0.000 2.382 331 S HA -0.176 4.294 4.470 -0.000 0.000 0.228 331 S C 2.199 176.831 174.600 0.054 0.000 1.027 331 S CA 2.007 60.242 58.200 0.058 0.000 0.991 331 S CB -0.218 63.021 63.200 0.066 0.000 0.823 331 S HN 0.416 nan 8.310 nan 0.000 0.469 332 S N 1.318 117.050 115.700 0.054 0.000 2.368 332 S HA -0.041 4.429 4.470 -0.000 0.000 0.225 332 S C 2.173 176.802 174.600 0.048 0.000 1.030 332 S CA 1.366 59.593 58.200 0.045 0.000 0.999 332 S CB -0.616 62.607 63.200 0.039 0.000 0.844 332 S HN 0.621 nan 8.310 nan 0.000 0.459 333 S N 1.611 117.350 115.700 0.065 0.000 2.382 333 S HA -0.010 4.460 4.470 -0.000 0.000 0.228 333 S C 1.744 176.376 174.600 0.055 0.000 1.027 333 S CA 0.699 58.940 58.200 0.068 0.000 0.991 333 S CB -0.379 62.883 63.200 0.103 0.000 0.823 333 S HN 0.202 nan 8.310 nan 0.000 0.469 334 L N 2.050 123.305 121.223 0.053 0.000 2.046 334 L HA -0.036 4.304 4.340 -0.000 0.000 0.208 334 L C 2.193 179.088 176.870 0.042 0.000 1.077 334 L CA 1.647 56.514 54.840 0.045 0.000 0.747 334 L CB -1.179 40.906 42.059 0.044 0.000 0.896 334 L HN 0.330 nan 8.230 nan 0.000 0.432 335 E N -1.396 118.829 120.200 0.040 0.000 2.058 335 E HA -0.222 4.128 4.350 -0.000 0.000 0.194 335 E C 1.928 178.550 176.600 0.036 0.000 0.997 335 E CA 1.863 58.284 56.400 0.035 0.000 0.801 335 E CB -0.178 29.539 29.700 0.028 0.000 0.746 335 E HN 0.470 nan 8.360 nan 0.000 0.450 336 T N 0.918 115.493 114.554 0.035 0.000 2.720 336 T HA -0.189 4.161 4.350 -0.000 0.000 0.268 336 T C 1.960 176.683 174.700 0.039 0.000 1.037 336 T CA 1.369 63.490 62.100 0.034 0.000 1.144 336 T CB -0.235 68.651 68.868 0.031 0.000 0.864 336 T HN 0.266 nan 8.240 nan 0.000 0.444 337 A N 1.075 123.917 122.820 0.036 0.000 2.067 337 A HA -0.028 4.292 4.320 -0.000 0.000 0.219 337 A C 2.131 179.743 177.584 0.046 0.000 1.158 337 A CA 1.223 53.277 52.037 0.028 0.000 0.661 337 A CB -0.260 18.755 19.000 0.025 0.000 0.801 337 A HN 0.449 nan 8.150 nan 0.000 0.452 338 K N 0.048 120.485 120.400 0.061 0.000 2.367 338 K HA 0.077 4.397 4.320 -0.000 0.000 0.194 338 K C 0.321 177.007 176.600 0.142 0.000 1.027 338 K CA 0.539 56.876 56.287 0.084 0.000 1.075 338 K CB 0.311 32.850 32.500 0.065 0.000 0.845 338 K HN 0.547 nan 8.250 nan 0.000 0.529 339 S N 0.594 116.372 115.700 0.129 0.000 2.578 339 S HA 0.658 5.128 4.470 -0.000 0.000 0.301 339 S C -0.492 174.243 174.600 0.225 0.000 1.091 339 S CA -0.959 57.315 58.200 0.123 0.000 1.032 339 S CB 0.766 63.980 63.200 0.022 0.000 1.064 339 S HN 0.198 nan 8.310 nan 0.000 0.508 340 F N 0.088 120.036 119.950 -0.004 0.000 2.596 340 F HA 0.669 5.196 4.527 -0.000 0.000 0.311 340 F C -1.456 174.343 175.800 -0.002 0.000 1.116 340 F CA -1.525 56.472 58.000 -0.005 0.000 0.957 340 F CB 0.602 39.598 39.000 -0.006 0.000 1.250 340 F HN 0.436 nan 8.300 nan 0.000 0.444 341 L N 4.459 125.699 121.223 0.029 0.000 2.453 341 L HA 0.187 4.527 4.340 -0.000 0.000 0.272 341 L C 0.632 177.507 176.870 0.008 0.000 1.182 341 L CA 0.035 54.854 54.840 -0.034 0.000 0.858 341 L CB 0.658 42.726 42.059 0.016 0.000 1.120 341 L HN 0.933 nan 8.230 nan 0.000 0.474 342 Q N 0.000 119.757 119.800 -0.071 0.000 2.315 342 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 342 Q CA 0.000 55.800 55.803 -0.006 0.000 1.022 342 Q CB 0.000 28.710 28.738 -0.046 0.000 1.108 342 Q HN 0.000 nan 8.270 nan 0.000 0.481