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 1kyq_1_A DATA FIRST_RESID 2 DATA SEQUENCE VKSLQLAHQL KDKRILLIGG GEVGLTRLYK LXPTGCKLTL VSPDLHKSII DATA SEQUENCE PKFGKFIQXX XXXXXXXXXK RFINPNWDPT KNEIYEYIRS DFKDEYLDLE DATA SEQUENCE NENDAWYIIX TCIPDHPESA RIYHLCKERF GKQQLVNVAD KPDLCDFYFG DATA SEQUENCE ANLEIGDRLQ ILISTNGLSP RFGALVRDEI RNLFTQXGDL ALEDAVVKLG DATA SEQUENCE ELRRGIRLLA PDDKDVKYRX DWARRCTDLF GIQHCHNIDV KRLLDLFKVX DATA SEQUENCE FQEQNCSLQF PPRERLLSEY CS 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.108 176.094 0.023 0.000 1.182 2 V CA 0.000 62.311 62.300 0.018 0.000 1.235 2 V CB 0.000 31.833 31.823 0.017 0.000 1.184 3 K N 1.474 121.886 120.400 0.020 0.000 2.095 3 K HA 0.697 5.020 4.320 0.005 0.000 0.252 3 K C 0.228 176.842 176.600 0.024 0.000 0.977 3 K CA -0.302 56.000 56.287 0.025 0.000 0.900 3 K CB 1.888 34.401 32.500 0.021 0.000 1.060 3 K HN 0.915 nan 8.250 nan 0.000 0.449 4 S N 0.400 116.119 115.700 0.032 0.000 2.669 4 S HA 0.379 4.852 4.470 0.005 0.000 0.270 4 S C -0.198 174.413 174.600 0.018 0.000 1.225 4 S CA -0.816 57.396 58.200 0.020 0.000 0.991 4 S CB 0.660 63.882 63.200 0.037 0.000 0.987 4 S HN 0.403 nan 8.310 nan 0.000 0.552 5 L N 1.598 122.827 121.223 0.011 0.000 2.262 5 L HA 0.422 4.765 4.340 0.005 0.000 0.288 5 L C -0.418 176.462 176.870 0.017 0.000 1.035 5 L CA -0.058 54.789 54.840 0.012 0.000 0.820 5 L CB 0.891 42.955 42.059 0.008 0.000 1.204 5 L HN 0.771 nan 8.230 nan 0.000 0.424 6 Q N 5.743 125.553 119.800 0.018 0.000 2.274 6 Q HA 0.609 4.952 4.340 0.005 0.000 0.256 6 Q C -1.247 174.753 176.000 -0.001 0.000 0.927 6 Q CA -0.204 55.612 55.803 0.021 0.000 0.939 6 Q CB 1.663 30.418 28.738 0.029 0.000 1.201 6 Q HN 0.620 nan 8.270 nan 0.000 0.426 7 L N 0.796 122.017 121.223 -0.003 0.000 2.376 7 L HA 0.813 5.156 4.340 0.005 0.000 0.258 7 L C -0.875 175.951 176.870 -0.074 0.000 1.013 7 L CA -1.202 53.589 54.840 -0.082 0.000 0.822 7 L CB 2.016 43.964 42.059 -0.184 0.000 1.388 7 L HN 0.560 nan 8.230 nan 0.000 0.413 8 A N 0.317 123.051 122.820 -0.144 0.000 2.293 8 A HA 0.512 4.835 4.320 0.005 0.000 0.312 8 A C -0.829 176.665 177.584 -0.150 0.000 1.309 8 A CA -0.483 51.514 52.037 -0.067 0.000 0.839 8 A CB 0.029 19.009 19.000 -0.034 0.000 1.155 8 A HN 0.673 nan 8.150 nan 0.000 0.501 9 H N 2.338 121.406 119.070 -0.003 0.000 2.548 9 H HA 0.186 4.745 4.556 0.005 0.000 0.331 9 H C -0.367 174.973 175.328 0.019 0.000 1.093 9 H CA -0.006 56.063 56.048 0.034 0.000 1.367 9 H CB 1.184 31.011 29.762 0.108 0.000 1.455 9 H HN 0.607 nan 8.280 nan 0.000 0.519 10 Q N 3.992 123.824 119.800 0.053 0.000 2.406 10 Q HA 0.169 4.512 4.340 0.005 0.000 0.242 10 Q C 0.794 176.789 176.000 -0.009 0.000 1.036 10 Q CA -0.198 55.610 55.803 0.008 0.000 0.904 10 Q CB 0.998 29.712 28.738 -0.041 0.000 1.244 10 Q HN 0.603 nan 8.270 nan 0.000 0.478 11 L N 0.993 122.245 121.223 0.048 0.000 2.728 11 L HA 0.233 4.576 4.340 0.005 0.000 0.238 11 L C 0.819 177.724 176.870 0.057 0.000 1.143 11 L CA -0.269 54.604 54.840 0.055 0.000 0.937 11 L CB 0.153 42.299 42.059 0.145 0.000 1.225 11 L HN 0.373 nan 8.230 nan 0.000 0.507 12 K N 1.929 122.354 120.400 0.041 0.000 2.437 12 K HA -0.136 4.187 4.320 0.005 0.000 0.277 12 K C 0.173 176.818 176.600 0.075 0.000 1.073 12 K CA 0.603 56.928 56.287 0.063 0.000 1.105 12 K CB 0.119 32.635 32.500 0.027 0.000 0.881 12 K HN 0.151 nan 8.250 nan 0.000 0.475 13 D N 1.567 122.069 120.400 0.169 0.000 3.046 13 D HA -0.157 4.486 4.640 0.005 0.000 0.210 13 D C -0.703 175.612 176.300 0.025 0.000 1.124 13 D CA 1.168 55.262 54.000 0.156 0.000 0.986 13 D CB -0.128 40.726 40.800 0.090 0.000 1.118 13 D HN 0.504 nan 8.370 nan 0.000 0.416 14 K N 1.086 121.500 120.400 0.023 0.000 2.174 14 K HA 0.293 4.616 4.320 0.005 0.000 0.275 14 K C 0.790 177.401 176.600 0.018 0.000 1.015 14 K CA -0.423 55.856 56.287 -0.012 0.000 0.933 14 K CB 0.913 33.409 32.500 -0.007 0.000 1.025 14 K HN 0.002 nan 8.250 nan 0.000 0.463 15 R N 2.049 122.536 120.500 -0.021 0.000 2.438 15 R HA 0.322 4.665 4.340 0.005 0.000 0.287 15 R C 0.216 176.698 176.300 0.303 0.000 1.077 15 R CA -0.342 55.778 56.100 0.033 0.000 1.034 15 R CB 0.233 30.390 30.300 -0.239 0.000 0.993 15 R HN 0.442 nan 8.270 nan 0.000 0.459 16 I N 3.818 124.618 120.570 0.384 0.000 2.582 16 I HA 0.276 4.449 4.170 0.005 0.000 0.292 16 I C -0.558 175.703 176.117 0.240 0.000 1.066 16 I CA -1.141 60.354 61.300 0.325 0.000 1.053 16 I CB 1.768 39.879 38.000 0.184 0.000 1.241 16 I HN 0.299 nan 8.210 nan 0.000 0.421 17 L N 7.139 128.323 121.223 -0.065 0.000 2.305 17 L HA 0.616 4.959 4.340 0.005 0.000 0.284 17 L C -1.241 175.509 176.870 -0.200 0.000 1.013 17 L CA -0.483 54.105 54.840 -0.421 0.000 0.819 17 L CB 1.465 42.841 42.059 -1.139 0.000 1.227 17 L HN 0.487 nan 8.230 nan 0.000 0.417 18 L N 6.593 127.749 121.223 -0.111 0.000 2.356 18 L HA 0.648 4.991 4.340 0.005 0.000 0.277 18 L C -1.180 175.670 176.870 -0.035 0.000 0.996 18 L CA -0.145 54.662 54.840 -0.055 0.000 0.822 18 L CB 1.510 43.557 42.059 -0.020 0.000 1.256 18 L HN 0.552 nan 8.230 nan 0.000 0.413 19 I N 5.284 125.829 120.570 -0.042 0.000 2.382 19 I HA 0.730 4.903 4.170 0.005 0.000 0.286 19 I C 0.201 176.324 176.117 0.010 0.000 1.002 19 I CA -0.456 60.843 61.300 -0.002 0.000 1.135 19 I CB 1.548 39.507 38.000 -0.069 0.000 1.288 19 I HN 0.816 nan 8.210 nan 0.000 0.448 20 G N 3.594 112.424 108.800 0.049 0.000 3.353 20 G HA2 0.057 4.020 3.960 0.005 0.000 0.682 20 G HA3 0.057 4.020 3.960 0.005 0.000 0.682 20 G C -0.103 174.819 174.900 0.036 0.000 1.192 20 G CA -0.511 44.616 45.100 0.045 0.000 1.111 20 G HN 1.008 nan 8.290 nan 0.000 0.493 21 G N 0.705 109.539 108.800 0.056 0.000 4.294 21 G HA2 0.686 4.649 3.960 0.005 0.000 0.301 21 G HA3 0.686 4.649 3.960 0.005 0.000 0.301 21 G C 0.794 175.715 174.900 0.035 0.000 1.321 21 G CA 0.799 45.917 45.100 0.030 0.000 1.190 21 G HN 1.214 nan 8.290 nan 0.000 0.600 22 G N -0.155 108.665 108.800 0.034 0.000 2.849 22 G HA2 0.357 4.320 3.960 0.005 0.000 0.174 22 G HA3 0.357 4.320 3.960 0.005 0.000 0.174 22 G C 0.695 175.614 174.900 0.033 0.000 1.370 22 G CA -0.094 45.047 45.100 0.069 0.000 1.040 22 G HN 0.223 nan 8.290 nan 0.000 0.582 23 E N -1.344 118.892 120.200 0.060 0.000 2.038 23 E HA -0.137 4.216 4.350 0.005 0.000 0.195 23 E C 2.679 179.249 176.600 -0.050 0.000 1.000 23 E CA 1.482 57.883 56.400 0.003 0.000 0.803 23 E CB -0.255 29.478 29.700 0.056 0.000 0.750 23 E HN 0.149 nan 8.360 nan 0.000 0.448 24 V N 0.076 119.975 119.914 -0.025 0.000 2.358 24 V HA -0.194 3.929 4.120 0.005 0.000 0.246 24 V C 2.266 178.317 176.094 -0.072 0.000 1.047 24 V CA 1.865 64.141 62.300 -0.040 0.000 1.035 24 V CB -1.023 30.788 31.823 -0.020 0.000 0.658 24 V HN 0.502 nan 8.190 nan 0.000 0.452 25 G N 0.103 108.864 108.800 -0.064 0.000 2.440 25 G HA2 -0.287 3.676 3.960 0.005 0.000 0.218 25 G HA3 -0.287 3.676 3.960 0.005 0.000 0.218 25 G C 1.593 176.402 174.900 -0.151 0.000 1.154 25 G CA 1.246 46.294 45.100 -0.085 0.000 0.767 25 G HN 0.461 nan 8.290 nan 0.000 0.552 26 L N 1.719 122.834 121.223 -0.181 0.000 2.083 26 L HA -0.052 4.291 4.340 0.005 0.000 0.209 26 L C 3.080 179.783 176.870 -0.279 0.000 1.083 26 L CA 2.859 57.526 54.840 -0.288 0.000 0.752 26 L CB -1.022 40.788 42.059 -0.414 0.000 0.899 26 L HN 0.369 nan 8.230 nan 0.000 0.433 27 T N -3.426 111.057 114.554 -0.119 0.000 2.915 27 T HA -0.127 4.226 4.350 0.005 0.000 0.269 27 T C 2.002 176.617 174.700 -0.143 0.000 1.071 27 T CA 0.704 62.799 62.100 -0.007 0.000 1.132 27 T CB -0.396 68.458 68.868 -0.022 0.000 0.878 27 T HN 0.322 nan 8.240 nan 0.000 0.479 28 R N 0.975 121.339 120.500 -0.226 0.000 2.090 28 R HA 0.232 4.575 4.340 0.005 0.000 0.228 28 R C 2.564 178.713 176.300 -0.250 0.000 1.110 28 R CA 0.690 56.614 56.100 -0.294 0.000 0.973 28 R CB -1.021 29.162 30.300 -0.195 0.000 0.869 28 R HN 0.427 nan 8.270 nan 0.000 0.440 29 L N -0.349 120.683 121.223 -0.318 0.000 2.046 29 L HA -0.197 4.146 4.340 0.005 0.000 0.208 29 L C 2.347 178.895 176.870 -0.536 0.000 1.077 29 L CA 1.513 56.038 54.840 -0.524 0.000 0.747 29 L CB -0.615 40.991 42.059 -0.756 0.000 0.896 29 L HN 0.142 nan 8.230 nan 0.000 0.432 30 Y N 0.340 120.499 120.300 -0.235 0.000 2.165 30 Y HA -0.282 4.271 4.550 0.005 0.000 0.286 30 Y C 2.646 178.496 175.900 -0.084 0.000 1.155 30 Y CA 1.178 59.233 58.100 -0.075 0.000 1.164 30 Y CB -0.083 38.375 38.460 -0.003 0.000 0.978 30 Y HN 0.110 nan 8.280 nan 0.000 0.513 31 K N -0.047 120.371 120.400 0.030 0.000 2.167 31 K HA 0.013 4.336 4.320 0.005 0.000 0.203 31 K C 0.679 177.303 176.600 0.040 0.000 1.052 31 K CA 0.455 56.761 56.287 0.032 0.000 0.956 31 K CB -0.101 32.389 32.500 -0.017 0.000 0.735 31 K HN 0.232 nan 8.250 nan 0.000 0.451 35 T N -2.974 111.631 114.554 0.083 0.000 3.129 35 T HA 0.418 4.771 4.350 0.005 0.000 0.251 35 T C 1.505 176.262 174.700 0.095 0.000 1.117 35 T CA 1.031 63.184 62.100 0.087 0.000 1.034 35 T CB -0.086 68.844 68.868 0.103 0.000 0.968 35 T HN 0.472 nan 8.240 nan 0.000 0.526 36 G N 1.184 110.050 108.800 0.110 0.000 2.162 36 G HA2 -0.308 3.655 3.960 0.005 0.000 0.260 36 G HA3 -0.308 3.655 3.960 0.005 0.000 0.260 36 G C 0.479 175.537 174.900 0.265 0.000 0.976 36 G CA 0.066 45.243 45.100 0.129 0.000 0.655 36 G HN 1.336 nan 8.290 nan 0.000 0.533 37 C N -0.635 118.814 119.300 0.247 0.000 2.657 37 C HA 0.741 5.204 4.460 0.005 0.000 0.404 37 C C 0.807 175.991 174.990 0.323 0.000 1.291 37 C CA -0.953 58.208 59.018 0.238 0.000 2.218 37 C CB 1.044 28.890 27.740 0.176 0.000 2.687 37 C HN 0.538 nan 8.230 nan 0.000 0.634 38 K N 2.364 122.819 120.400 0.091 0.000 2.354 38 K HA 0.543 4.866 4.320 0.005 0.000 0.257 38 K C -0.916 175.633 176.600 -0.086 0.000 1.062 38 K CA -0.327 55.777 56.287 -0.305 0.000 0.971 38 K CB 0.371 32.428 32.500 -0.739 0.000 1.305 38 K HN 0.836 nan 8.250 nan 0.000 0.449 39 L N 3.007 124.259 121.223 0.048 0.000 2.307 39 L HA 0.413 4.756 4.340 0.005 0.000 0.282 39 L C -0.716 176.270 176.870 0.193 0.000 1.051 39 L CA -0.164 54.761 54.840 0.142 0.000 0.804 39 L CB 1.797 43.926 42.059 0.116 0.000 1.197 39 L HN 0.457 nan 8.230 nan 0.000 0.431 40 T N 5.705 120.395 114.554 0.226 0.000 2.758 40 T HA 0.453 4.806 4.350 0.005 0.000 0.285 40 T C -0.789 173.976 174.700 0.108 0.000 0.981 40 T CA -0.233 61.990 62.100 0.206 0.000 0.965 40 T CB 1.116 70.157 68.868 0.289 0.000 0.927 40 T HN 0.379 nan 8.240 nan 0.000 0.448 41 L N 5.596 126.907 121.223 0.146 0.000 2.313 41 L HA 0.702 5.045 4.340 0.005 0.000 0.283 41 L C -1.041 175.926 176.870 0.162 0.000 1.013 41 L CA -0.478 54.452 54.840 0.149 0.000 0.816 41 L CB 1.258 43.429 42.059 0.187 0.000 1.236 41 L HN 0.400 nan 8.230 nan 0.000 0.419 42 V N 4.478 124.452 119.914 0.100 0.000 2.357 42 V HA 0.782 4.905 4.120 0.005 0.000 0.284 42 V C -0.197 175.976 176.094 0.133 0.000 1.018 42 V CA -0.254 62.080 62.300 0.057 0.000 0.841 42 V CB 1.201 33.083 31.823 0.098 0.000 0.991 42 V HN 0.846 nan 8.190 nan 0.000 0.437 43 S N 5.880 121.665 115.700 0.141 0.000 2.570 43 S HA 0.451 4.925 4.470 0.005 0.000 0.286 43 S C -2.264 172.441 174.600 0.175 0.000 1.143 43 S CA -0.581 57.729 58.200 0.184 0.000 0.921 43 S CB 2.429 65.765 63.200 0.227 0.000 1.108 43 S HN 0.455 nan 8.310 nan 0.000 0.456 44 P HA 0.079 nan 4.420 nan 0.000 0.217 44 P C -0.252 177.133 177.300 0.142 0.000 1.150 44 P CA 1.142 64.309 63.100 0.111 0.000 0.832 44 P CB 0.042 31.794 31.700 0.087 0.000 0.787 45 D N -0.831 119.648 120.400 0.132 0.000 2.547 45 D HA 0.472 5.115 4.640 0.005 0.000 0.231 45 D C -0.347 176.002 176.300 0.082 0.000 1.099 45 D CA -0.477 53.583 54.000 0.101 0.000 0.901 45 D CB 2.310 43.145 40.800 0.057 0.000 1.478 45 D HN -0.085 nan 8.370 nan 0.000 0.471 46 L N 1.059 122.293 121.223 0.019 0.000 2.362 46 L HA 0.230 4.573 4.340 0.005 0.000 0.271 46 L C 0.340 177.215 176.870 0.008 0.000 1.002 46 L CA -0.930 53.895 54.840 -0.025 0.000 0.818 46 L CB 2.131 44.087 42.059 -0.173 0.000 1.298 46 L HN 0.395 nan 8.230 nan 0.000 0.420 47 H N 3.997 123.030 119.070 -0.061 0.000 2.972 47 H HA -0.025 4.534 4.556 0.005 0.000 0.343 47 H C 0.612 175.899 175.328 -0.069 0.000 1.054 47 H CA 0.488 56.507 56.048 -0.048 0.000 1.412 47 H CB 1.206 30.947 29.762 -0.036 0.000 1.385 47 H HN 0.697 nan 8.280 nan 0.000 0.600 48 K N 2.279 122.526 120.400 -0.254 0.000 2.360 48 K HA -0.084 4.239 4.320 0.005 0.000 0.201 48 K C 1.267 177.872 176.600 0.008 0.000 1.046 48 K CA 1.474 57.678 56.287 -0.138 0.000 0.940 48 K CB 0.145 32.520 32.500 -0.209 0.000 0.748 48 K HN 0.259 nan 8.250 nan 0.000 0.465 49 S N 0.983 116.854 115.700 0.285 0.000 2.496 49 S HA 0.128 4.601 4.470 0.005 0.000 0.224 49 S C 1.769 176.366 174.600 -0.005 0.000 0.996 49 S CA 0.192 58.473 58.200 0.135 0.000 0.927 49 S CB -0.178 63.132 63.200 0.182 0.000 0.774 49 S HN 0.236 nan 8.310 nan 0.000 0.524 50 I N 1.633 122.223 120.570 0.033 0.000 2.142 50 I HA -0.208 3.965 4.170 0.005 0.000 0.240 50 I C 2.086 178.156 176.117 -0.079 0.000 1.078 50 I CA 1.377 62.680 61.300 0.006 0.000 1.343 50 I CB -0.389 37.593 38.000 -0.029 0.000 1.046 50 I HN 0.253 nan 8.210 nan 0.000 0.405 51 I N 0.659 121.131 120.570 -0.164 0.000 2.127 51 I HA -0.220 3.953 4.170 0.005 0.000 0.241 51 I C -0.356 175.661 176.117 -0.166 0.000 1.075 51 I CA 1.764 62.931 61.300 -0.222 0.000 1.334 51 I CB -1.858 35.979 38.000 -0.272 0.000 1.040 51 I HN 0.171 nan 8.210 nan 0.000 0.405 52 P HA -0.179 nan 4.420 nan 0.000 0.215 52 P C 1.409 178.592 177.300 -0.194 0.000 1.157 52 P CA 1.745 64.762 63.100 -0.140 0.000 0.874 52 P CB -0.030 31.600 31.700 -0.117 0.000 0.790 53 K N -1.930 118.268 120.400 -0.337 0.000 2.076 53 K HA 0.046 4.369 4.320 0.005 0.000 0.204 53 K C 1.480 177.711 176.600 -0.616 0.000 1.051 53 K CA 1.203 57.101 56.287 -0.649 0.000 0.949 53 K CB -0.171 31.538 32.500 -1.318 0.000 0.726 53 K HN 0.183 nan 8.250 nan 0.000 0.443 54 F N -1.823 118.108 119.950 -0.033 0.000 2.817 54 F HA 0.289 4.819 4.527 0.005 0.000 0.333 54 F C 0.871 176.707 175.800 0.060 0.000 1.085 54 F CA -0.688 57.321 58.000 0.015 0.000 1.170 54 F CB 1.806 40.792 39.000 -0.024 0.000 1.066 54 F HN -0.069 nan 8.300 nan 0.000 0.564 55 G N 0.289 109.143 108.800 0.089 0.000 4.632 55 G HA2 0.148 4.111 3.960 0.005 0.000 0.244 55 G HA3 0.148 4.111 3.960 0.005 0.000 0.244 55 G C 0.536 175.272 174.900 -0.274 0.000 1.070 55 G CA -0.267 44.800 45.100 -0.056 0.000 0.791 55 G HN -0.163 nan 8.290 nan 0.000 0.544 56 K N 0.939 121.329 120.400 -0.016 0.000 2.074 56 K HA -0.123 4.200 4.320 0.005 0.000 0.209 56 K C 2.021 178.584 176.600 -0.062 0.000 1.048 56 K CA 1.654 57.916 56.287 -0.041 0.000 0.926 56 K CB -0.521 32.005 32.500 0.044 0.000 0.713 56 K HN 0.560 nan 8.250 nan 0.000 0.444 57 F N -0.817 119.134 119.950 0.002 0.000 2.307 57 F HA -0.064 4.466 4.527 0.005 0.000 0.301 57 F C 1.497 177.300 175.800 0.004 0.000 1.076 57 F CA 0.852 58.869 58.000 0.029 0.000 1.383 57 F CB -0.708 38.333 39.000 0.069 0.000 1.055 57 F HN -0.090 nan 8.300 nan 0.000 0.526 58 I N -0.200 119.729 120.570 -1.069 0.000 2.567 58 I HA -0.182 3.991 4.170 0.005 0.000 0.257 58 I C 0.859 176.669 176.117 -0.512 0.000 1.184 58 I CA 1.116 61.803 61.300 -1.022 0.000 1.451 58 I CB -0.681 36.604 38.000 -1.191 0.000 1.089 58 I HN 0.412 nan 8.210 nan 0.000 0.441 72 R N 0.602 120.902 120.500 -0.334 0.000 2.460 72 R HA 0.413 4.756 4.340 0.005 0.000 0.303 72 R C -1.202 174.901 176.300 -0.328 0.000 0.968 72 R CA -0.450 55.499 56.100 -0.251 0.000 0.889 72 R CB 1.012 31.219 30.300 -0.156 0.000 1.123 72 R HN -0.130 nan 8.270 nan 0.000 0.455 73 F N 3.223 123.181 119.950 0.013 0.000 2.445 73 F HA 0.388 4.918 4.527 0.005 0.000 0.348 73 F C 0.114 176.041 175.800 0.211 0.000 1.125 73 F CA -0.851 57.258 58.000 0.182 0.000 0.983 73 F CB 1.228 40.400 39.000 0.286 0.000 1.198 73 F HN 0.147 nan 8.300 nan 0.000 0.436 74 I N 3.000 123.664 120.570 0.156 0.000 2.331 74 I HA 0.135 4.308 4.170 0.005 0.000 0.292 74 I C 0.184 176.054 176.117 -0.411 0.000 0.998 74 I CA -0.575 60.589 61.300 -0.227 0.000 1.267 74 I CB 1.087 38.932 38.000 -0.258 0.000 1.386 74 I HN 0.513 nan 8.210 nan 0.000 0.476 75 N N 9.668 127.780 118.700 -0.981 0.000 2.438 75 N HA 0.081 4.824 4.740 0.005 0.000 0.267 75 N C -1.565 173.700 175.510 -0.408 0.000 1.222 75 N CA -1.200 51.087 53.050 -1.273 0.000 0.930 75 N CB 1.147 39.012 38.487 -1.037 0.000 1.083 75 N HN 0.334 nan 8.380 nan 0.000 0.476 76 P HA -0.015 nan 4.420 nan 0.000 0.229 76 P C -0.163 177.151 177.300 0.023 0.000 1.160 76 P CA 0.820 63.898 63.100 -0.037 0.000 0.777 76 P CB 0.405 32.115 31.700 0.017 0.000 0.814 77 N N -0.928 117.786 118.700 0.024 0.000 2.679 77 N HA 0.133 4.876 4.740 0.005 0.000 0.302 77 N C -1.704 173.859 175.510 0.088 0.000 1.941 77 N CA -0.667 52.419 53.050 0.059 0.000 0.875 77 N CB -0.181 38.328 38.487 0.036 0.000 1.278 77 N HN -0.065 nan 8.380 nan 0.000 0.490 78 W N 2.049 123.348 121.300 -0.001 0.000 2.316 78 W HA 0.401 5.064 4.660 0.005 0.000 0.321 78 W C -0.534 176.011 176.519 0.044 0.000 1.203 78 W CA 0.088 57.460 57.345 0.045 0.000 1.214 78 W CB 0.628 30.188 29.460 0.166 0.000 1.169 78 W HN 0.402 nan 8.180 nan 0.000 0.561 79 D N 3.566 123.279 120.400 -1.145 0.000 2.622 79 D HA 0.374 5.017 4.640 0.005 0.000 0.255 79 D C -2.511 172.732 176.300 -1.761 0.000 1.246 79 D CA -1.619 51.625 54.000 -1.261 0.000 0.795 79 D CB 1.906 42.409 40.800 -0.495 0.000 1.369 79 D HN 0.046 nan 8.370 nan 0.000 0.425 80 P HA -0.083 nan 4.420 nan 0.000 0.222 80 P C 1.199 178.309 177.300 -0.318 0.000 1.147 80 P CA 1.619 64.365 63.100 -0.589 0.000 0.790 80 P CB -0.044 31.524 31.700 -0.219 0.000 0.780 81 T N -3.962 110.407 114.554 -0.309 0.000 3.067 81 T HA 0.056 4.409 4.350 0.005 0.000 0.261 81 T C 1.619 176.235 174.700 -0.140 0.000 1.110 81 T CA 0.392 62.392 62.100 -0.166 0.000 1.113 81 T CB -0.532 68.258 68.868 -0.131 0.000 0.917 81 T HN 0.001 nan 8.240 nan 0.000 0.499 82 K N 1.327 121.593 120.400 -0.224 0.000 2.209 82 K HA -0.027 4.296 4.320 0.005 0.000 0.204 82 K C 0.391 177.002 176.600 0.018 0.000 1.048 82 K CA 0.715 56.932 56.287 -0.116 0.000 0.940 82 K CB -0.482 31.906 32.500 -0.186 0.000 0.729 82 K HN 0.431 nan 8.250 nan 0.000 0.451 83 N N 1.349 120.079 118.700 0.050 0.000 2.758 83 N HA -0.159 4.584 4.740 0.005 0.000 0.248 83 N C -1.142 174.546 175.510 0.297 0.000 1.076 83 N CA 0.930 54.087 53.050 0.178 0.000 0.696 83 N CB -0.951 37.661 38.487 0.209 0.000 0.979 83 N HN 0.394 nan 8.380 nan 0.000 0.550 84 E N -0.432 119.954 120.200 0.310 0.000 2.312 84 E HA 0.466 4.819 4.350 0.005 0.000 0.267 84 E C 0.084 176.986 176.600 0.504 0.000 0.894 84 E CA -1.019 55.631 56.400 0.417 0.000 0.773 84 E CB 1.803 31.737 29.700 0.390 0.000 1.241 84 E HN 0.099 nan 8.360 nan 0.000 0.432 85 I N 2.322 123.150 120.570 0.429 0.000 2.815 85 I HA -0.167 4.006 4.170 0.005 0.000 0.291 85 I C 0.767 177.097 176.117 0.354 0.000 1.209 85 I CA 0.602 62.117 61.300 0.358 0.000 1.431 85 I CB 0.190 38.384 38.000 0.323 0.000 1.351 85 I HN 0.708 nan 8.210 nan 0.000 0.585 86 Y N 5.461 125.759 120.300 -0.003 0.000 2.301 86 Y HA 0.131 4.685 4.550 0.005 0.000 0.295 86 Y C 0.800 176.654 175.900 -0.075 0.000 1.119 86 Y CA 0.650 58.561 58.100 -0.315 0.000 1.162 86 Y CB 0.427 38.426 38.460 -0.769 0.000 1.046 86 Y HN 0.627 nan 8.280 nan 0.000 0.538 87 E N -0.322 119.843 120.200 -0.059 0.000 2.290 87 E HA 0.216 4.569 4.350 0.005 0.000 0.274 87 E C -2.291 174.459 176.600 0.251 0.000 0.889 87 E CA -0.970 55.429 56.400 -0.002 0.000 0.760 87 E CB 1.417 31.090 29.700 -0.046 0.000 1.206 87 E HN 0.093 nan 8.360 nan 0.000 0.419 88 Y N 5.600 126.011 120.300 0.185 0.000 2.331 88 Y HA 0.498 5.051 4.550 0.005 0.000 0.334 88 Y C -1.450 174.538 175.900 0.145 0.000 0.960 88 Y CA -1.069 57.109 58.100 0.130 0.000 1.130 88 Y CB 0.916 39.403 38.460 0.045 0.000 1.164 88 Y HN 0.482 nan 8.280 nan 0.000 0.458 89 I N 7.513 127.761 120.570 -0.536 0.000 2.354 89 I HA 0.400 4.573 4.170 0.005 0.000 0.286 89 I C -0.056 175.580 176.117 -0.803 0.000 1.007 89 I CA -0.752 60.178 61.300 -0.617 0.000 1.167 89 I CB 1.285 38.887 38.000 -0.663 0.000 1.320 89 I HN 0.522 nan 8.210 nan 0.000 0.458 90 R N 5.340 125.415 120.500 -0.708 0.000 2.608 90 R HA 0.418 4.761 4.340 0.005 0.000 0.277 90 R C -0.611 175.613 176.300 -0.126 0.000 1.341 90 R CA 0.187 56.052 56.100 -0.392 0.000 1.199 90 R CB 0.412 30.660 30.300 -0.085 0.000 1.156 90 R HN 0.746 nan 8.270 nan 0.000 0.558 91 S N 2.325 117.988 115.700 -0.063 0.000 2.597 91 S HA 0.140 4.613 4.470 0.005 0.000 0.274 91 S C -1.668 173.000 174.600 0.113 0.000 1.132 91 S CA -0.993 57.235 58.200 0.046 0.000 0.835 91 S CB 1.051 64.311 63.200 0.099 0.000 1.092 91 S HN 0.521 nan 8.310 nan 0.000 0.457 92 D N 1.540 122.019 120.400 0.131 0.000 2.362 92 D HA 0.275 4.918 4.640 0.005 0.000 0.242 92 D C -0.051 176.395 176.300 0.242 0.000 1.132 92 D CA 0.077 54.175 54.000 0.163 0.000 0.907 92 D CB 0.154 41.027 40.800 0.122 0.000 1.195 92 D HN 0.437 nan 8.370 nan 0.000 0.429 93 F N 1.466 121.498 119.950 0.138 0.000 2.607 93 F HA 0.066 4.596 4.527 0.005 0.000 0.374 93 F C 0.319 176.145 175.800 0.042 0.000 1.104 93 F CA 0.396 58.503 58.000 0.179 0.000 1.296 93 F CB 0.327 39.382 39.000 0.093 0.000 1.085 93 F HN 0.019 nan 8.300 nan 0.000 0.584 94 K N 5.003 124.679 120.400 -1.207 0.000 2.371 94 K HA 0.179 4.502 4.320 0.005 0.000 0.251 94 K C 0.205 175.928 176.600 -1.461 0.000 0.934 94 K CA -0.881 54.728 56.287 -1.129 0.000 0.798 94 K CB 1.772 33.600 32.500 -1.121 0.000 1.204 94 K HN 0.501 nan 8.250 nan 0.000 0.427 95 D N 1.888 121.849 120.400 -0.732 0.000 2.158 95 D HA -0.235 4.408 4.640 0.005 0.000 0.197 95 D C 1.474 177.594 176.300 -0.301 0.000 0.995 95 D CA 1.548 55.337 54.000 -0.352 0.000 0.846 95 D CB 0.198 40.939 40.800 -0.099 0.000 0.941 95 D HN 0.724 nan 8.370 nan 0.000 0.456 96 E N 0.129 120.093 120.200 -0.394 0.000 2.331 96 E HA -0.220 4.133 4.350 0.005 0.000 0.199 96 E C 1.375 177.922 176.600 -0.089 0.000 1.008 96 E CA 0.765 57.030 56.400 -0.226 0.000 0.843 96 E CB -0.732 28.820 29.700 -0.246 0.000 0.761 96 E HN 0.521 nan 8.360 nan 0.000 0.507 97 Y N 0.832 121.055 120.300 -0.129 0.000 2.616 97 Y HA 0.046 4.599 4.550 0.005 0.000 0.296 97 Y C 2.014 178.060 175.900 0.244 0.000 1.154 97 Y CA -0.236 57.873 58.100 0.015 0.000 1.325 97 Y CB 0.040 38.449 38.460 -0.085 0.000 1.007 97 Y HN 0.038 nan 8.280 nan 0.000 0.542 98 L N -0.467 121.002 121.223 0.409 0.000 2.240 98 L HA -0.072 4.271 4.340 0.005 0.000 0.211 98 L C 0.183 177.503 176.870 0.750 0.000 1.106 98 L CA 0.333 55.564 54.840 0.652 0.000 0.793 98 L CB -0.364 42.040 42.059 0.576 0.000 0.927 98 L HN 0.109 nan 8.230 nan 0.000 0.446 99 D N 1.090 121.752 120.400 0.436 0.000 2.455 99 D HA 0.284 4.927 4.640 0.005 0.000 0.241 99 D C -0.171 176.265 176.300 0.227 0.000 1.138 99 D CA 0.600 54.775 54.000 0.293 0.000 0.877 99 D CB 1.167 42.070 40.800 0.172 0.000 1.187 99 D HN -0.026 nan 8.370 nan 0.000 0.451 100 L N 1.917 123.189 121.223 0.083 0.000 2.346 100 L HA 0.200 4.543 4.340 0.005 0.000 0.274 100 L C 1.473 178.324 176.870 -0.032 0.000 1.007 100 L CA -0.793 54.008 54.840 -0.065 0.000 0.818 100 L CB 1.927 43.804 42.059 -0.304 0.000 1.284 100 L HN 0.279 nan 8.230 nan 0.000 0.424 101 E N 2.123 122.304 120.200 -0.032 0.000 2.037 101 E HA -0.231 4.122 4.350 0.005 0.000 0.214 101 E C 0.715 177.298 176.600 -0.029 0.000 1.041 101 E CA 1.575 57.965 56.400 -0.017 0.000 0.872 101 E CB 0.069 29.760 29.700 -0.016 0.000 0.785 101 E HN 0.550 nan 8.360 nan 0.000 0.476 102 N N 1.047 119.714 118.700 -0.055 0.000 2.470 102 N HA -0.028 4.715 4.740 0.005 0.000 0.268 102 N C -1.049 174.429 175.510 -0.054 0.000 1.136 102 N CA 0.202 53.222 53.050 -0.050 0.000 0.961 102 N CB 1.113 39.563 38.487 -0.062 0.000 1.067 102 N HN 0.045 nan 8.380 nan 0.000 0.468 103 E N 2.006 122.189 120.200 -0.027 0.000 2.464 103 E HA 0.164 4.517 4.350 0.005 0.000 0.260 103 E C -0.013 176.580 176.600 -0.012 0.000 1.318 103 E CA -0.243 56.148 56.400 -0.015 0.000 1.571 103 E CB -0.269 29.442 29.700 0.019 0.000 1.525 103 E HN 0.600 nan 8.360 nan 0.000 0.449 104 N N -1.012 117.667 118.700 -0.035 0.000 2.193 104 N HA 0.048 4.791 4.740 0.005 0.000 0.210 104 N C 0.075 175.546 175.510 -0.066 0.000 1.215 104 N CA -0.237 52.792 53.050 -0.035 0.000 0.901 104 N CB 0.331 38.797 38.487 -0.035 0.000 1.060 104 N HN 0.017 nan 8.380 nan 0.000 0.508 105 D N 0.595 120.933 120.400 -0.102 0.000 2.354 105 D HA 0.667 5.310 4.640 0.005 0.000 0.247 105 D C -0.725 175.443 176.300 -0.219 0.000 1.138 105 D CA -0.111 53.783 54.000 -0.175 0.000 0.958 105 D CB 1.731 42.389 40.800 -0.235 0.000 1.144 105 D HN 0.361 nan 8.370 nan 0.000 0.458 106 A N 1.151 123.785 122.820 -0.309 0.000 2.610 106 A HA 0.491 4.814 4.320 0.005 0.000 0.291 106 A C -1.840 175.476 177.584 -0.447 0.000 1.086 106 A CA -0.839 50.973 52.037 -0.376 0.000 0.677 106 A CB 0.510 19.411 19.000 -0.166 0.000 1.278 106 A HN 0.536 nan 8.150 nan 0.000 0.414 107 W N 1.238 122.384 121.300 -0.256 0.000 2.335 107 W HA 0.439 5.102 4.660 0.005 0.000 0.306 107 W C 0.772 177.240 176.519 -0.085 0.000 1.216 107 W CA 0.106 57.343 57.345 -0.180 0.000 1.237 107 W CB 0.552 29.850 29.460 -0.270 0.000 1.243 107 W HN 0.839 nan 8.180 nan 0.000 0.493 108 Y N 3.265 123.626 120.300 0.102 0.000 2.286 108 Y HA 0.219 4.772 4.550 0.005 0.000 0.293 108 Y C 0.430 176.354 175.900 0.040 0.000 1.124 108 Y CA 0.959 59.081 58.100 0.036 0.000 1.178 108 Y CB 0.167 38.639 38.460 0.020 0.000 1.010 108 Y HN 0.164 nan 8.280 nan 0.000 0.536 109 I N 0.552 121.079 120.570 -0.072 0.000 2.686 109 I HA 0.310 4.483 4.170 0.005 0.000 0.295 109 I C -0.872 175.228 176.117 -0.028 0.000 1.114 109 I CA -0.748 60.462 61.300 -0.150 0.000 1.038 109 I CB 2.626 40.517 38.000 -0.182 0.000 1.238 109 I HN -0.227 nan 8.210 nan 0.000 0.420 113 C N 3.703 122.988 119.300 -0.025 0.000 3.246 113 C HA 0.543 5.006 4.460 0.005 0.000 0.204 113 C C 0.407 175.398 174.990 0.002 0.000 1.879 113 C CA -0.907 58.106 59.018 -0.009 0.000 1.318 113 C CB -2.166 25.567 27.740 -0.011 0.000 2.288 113 C HN 0.943 nan 8.230 nan 0.000 0.530 114 I N -1.746 118.825 120.570 0.002 0.000 2.750 114 I HA 0.608 4.781 4.170 0.005 0.000 0.308 114 I C -1.644 174.487 176.117 0.023 0.000 1.016 114 I CA -1.963 59.347 61.300 0.017 0.000 1.098 114 I CB 1.463 39.474 38.000 0.019 0.000 1.279 114 I HN -0.163 nan 8.210 nan 0.000 0.454 115 P HA 0.002 nan 4.420 nan 0.000 0.227 115 P C -0.087 177.242 177.300 0.048 0.000 1.161 115 P CA 0.706 63.828 63.100 0.037 0.000 0.788 115 P CB -0.089 31.631 31.700 0.034 0.000 0.822 116 D N -0.475 119.953 120.400 0.046 0.000 2.339 116 D HA -0.027 4.616 4.640 0.005 0.000 0.256 116 D C 1.005 177.343 176.300 0.064 0.000 1.214 116 D CA -0.072 53.962 54.000 0.056 0.000 0.877 116 D CB 0.484 41.309 40.800 0.043 0.000 1.111 116 D HN 0.082 nan 8.370 nan 0.000 0.478 117 H N 4.814 123.884 119.070 0.001 0.000 2.333 117 H HA 0.061 4.620 4.556 0.005 0.000 0.302 117 H C -1.190 174.139 175.328 0.001 0.000 1.075 117 H CA 1.448 57.492 56.048 -0.007 0.000 1.348 117 H CB -0.378 29.378 29.762 -0.010 0.000 1.393 117 H HN 0.366 nan 8.280 nan 0.000 0.509 118 P HA -0.125 nan 4.420 nan 0.000 0.217 118 P C 1.234 178.501 177.300 -0.054 0.000 1.150 118 P CA 1.764 64.846 63.100 -0.030 0.000 0.832 118 P CB 0.093 31.820 31.700 0.045 0.000 0.787 119 E N -0.377 119.807 120.200 -0.026 0.000 2.106 119 E HA -0.113 4.240 4.350 0.005 0.000 0.192 119 E C 1.990 178.546 176.600 -0.073 0.000 0.984 119 E CA 1.494 57.885 56.400 -0.015 0.000 0.806 119 E CB -0.903 28.808 29.700 0.020 0.000 0.750 119 E HN -0.008 nan 8.360 nan 0.000 0.458 120 S N 0.019 115.649 115.700 -0.117 0.000 2.356 120 S HA -0.160 4.313 4.470 0.005 0.000 0.223 120 S C 2.015 176.506 174.600 -0.181 0.000 1.032 120 S CA 1.145 59.250 58.200 -0.158 0.000 1.005 120 S CB -0.541 62.560 63.200 -0.164 0.000 0.867 120 S HN 0.520 nan 8.310 nan 0.000 0.449 121 A N 1.697 124.358 122.820 -0.265 0.000 1.933 121 A HA -0.119 4.204 4.320 0.005 0.000 0.218 121 A C 2.074 179.682 177.584 0.041 0.000 1.175 121 A CA 1.573 53.501 52.037 -0.183 0.000 0.628 121 A CB -0.564 18.302 19.000 -0.224 0.000 0.814 121 A HN 0.445 nan 8.150 nan 0.000 0.444 122 R N -0.188 120.332 120.500 0.034 0.000 2.083 122 R HA -0.123 4.220 4.340 0.005 0.000 0.237 122 R C 1.948 178.282 176.300 0.057 0.000 1.137 122 R CA 1.902 58.059 56.100 0.094 0.000 0.951 122 R CB -0.439 29.896 30.300 0.060 0.000 0.851 122 R HN 0.543 nan 8.270 nan 0.000 0.434 123 I N -0.041 120.499 120.570 -0.050 0.000 2.163 123 I HA -0.327 3.846 4.170 0.005 0.000 0.243 123 I C 2.295 178.348 176.117 -0.106 0.000 1.085 123 I CA 1.538 62.742 61.300 -0.160 0.000 1.347 123 I CB -0.518 37.241 38.000 -0.400 0.000 1.044 123 I HN 0.271 nan 8.210 nan 0.000 0.408 124 Y N 1.438 121.598 120.300 -0.233 0.000 2.081 124 Y HA -0.382 4.171 4.550 0.005 0.000 0.280 124 Y C 2.636 178.384 175.900 -0.254 0.000 1.163 124 Y CA 2.219 60.151 58.100 -0.280 0.000 1.135 124 Y CB -0.519 37.703 38.460 -0.396 0.000 0.970 124 Y HN 0.211 nan 8.280 nan 0.000 0.498 125 H N -1.104 118.035 119.070 0.114 0.000 2.389 125 H HA -0.127 4.432 4.556 0.005 0.000 0.299 125 H C 1.955 177.253 175.328 -0.050 0.000 1.081 125 H CA 1.288 57.353 56.048 0.028 0.000 1.345 125 H CB -0.218 29.602 29.762 0.098 0.000 1.393 125 H HN 0.373 nan 8.280 nan 0.000 0.520 126 L N 0.168 121.431 121.223 0.068 0.000 2.017 126 L HA -0.175 4.168 4.340 0.005 0.000 0.208 126 L C 2.010 178.861 176.870 -0.033 0.000 1.073 126 L CA 1.494 56.348 54.840 0.022 0.000 0.745 126 L CB -0.740 41.352 42.059 0.055 0.000 0.894 126 L HN 0.349 nan 8.230 nan 0.000 0.432 127 C N -0.141 119.140 119.300 -0.032 0.000 2.429 127 C HA -0.112 4.351 4.460 0.005 0.000 0.277 127 C C 2.696 177.693 174.990 0.013 0.000 1.262 127 C CA 0.551 59.605 59.018 0.060 0.000 1.733 127 C CB -0.931 26.832 27.740 0.037 0.000 2.010 127 C HN 0.468 nan 8.230 nan 0.000 0.483 128 K N 0.853 121.158 120.400 -0.158 0.000 2.147 128 K HA -0.129 4.194 4.320 0.005 0.000 0.205 128 K C 1.856 178.420 176.600 -0.059 0.000 1.049 128 K CA 1.444 57.641 56.287 -0.150 0.000 0.936 128 K CB -0.454 31.874 32.500 -0.287 0.000 0.722 128 K HN 0.574 nan 8.250 nan 0.000 0.446 129 E N 1.279 121.446 120.200 -0.055 0.000 2.046 129 E HA -0.121 4.232 4.350 0.005 0.000 0.190 129 E C 2.099 178.635 176.600 -0.107 0.000 0.982 129 E CA 1.188 57.559 56.400 -0.050 0.000 0.800 129 E CB -0.028 29.655 29.700 -0.027 0.000 0.756 129 E HN -0.002 nan 8.360 nan 0.000 0.449 130 R N -0.718 119.651 120.500 -0.217 0.000 2.066 130 R HA -0.022 4.321 4.340 0.005 0.000 0.232 130 R C 1.618 177.638 176.300 -0.467 0.000 1.131 130 R CA 1.442 57.279 56.100 -0.439 0.000 0.955 130 R CB -0.322 29.484 30.300 -0.823 0.000 0.851 130 R HN 0.330 nan 8.270 nan 0.000 0.432 131 F N -0.278 119.690 119.950 0.030 0.000 2.695 131 F HA 0.289 4.819 4.527 0.005 0.000 0.303 131 F C 1.069 176.878 175.800 0.016 0.000 1.091 131 F CA 0.220 58.243 58.000 0.039 0.000 1.300 131 F CB 0.695 39.737 39.000 0.070 0.000 1.071 131 F HN 0.206 nan 8.300 nan 0.000 0.578 132 G N 0.957 109.820 108.800 0.105 0.000 2.746 132 G HA2 -0.249 3.714 3.960 0.005 0.000 0.685 132 G HA3 -0.249 3.714 3.960 0.005 0.000 0.685 132 G C 0.245 175.171 174.900 0.043 0.000 1.350 132 G CA -0.677 44.461 45.100 0.064 0.000 0.837 132 G HN 0.262 nan 8.290 nan 0.000 0.564 133 K N 0.416 120.829 120.400 0.022 0.000 2.439 133 K HA -0.074 4.249 4.320 0.005 0.000 0.197 133 K C 2.619 179.229 176.600 0.016 0.000 1.041 133 K CA 1.421 57.711 56.287 0.004 0.000 0.970 133 K CB -0.015 32.495 32.500 0.016 0.000 0.773 133 K HN 0.632 nan 8.250 nan 0.000 0.479 134 Q N 0.892 120.715 119.800 0.039 0.000 2.369 134 Q HA -0.134 4.209 4.340 0.005 0.000 0.206 134 Q C 0.560 176.587 176.000 0.045 0.000 0.963 134 Q CA 0.810 56.642 55.803 0.047 0.000 0.894 134 Q CB -0.231 28.544 28.738 0.061 0.000 0.965 134 Q HN 0.115 nan 8.270 nan 0.000 0.475 135 Q N 1.688 121.518 119.800 0.049 0.000 2.271 135 Q HA 0.193 4.536 4.340 0.005 0.000 0.273 135 Q C -0.868 175.118 176.000 -0.023 0.000 1.051 135 Q CA 0.088 55.911 55.803 0.033 0.000 0.901 135 Q CB 0.393 29.189 28.738 0.096 0.000 1.174 135 Q HN 0.351 nan 8.270 nan 0.000 0.385 136 L N 4.771 125.962 121.223 -0.053 0.000 2.410 136 L HA 0.300 4.643 4.340 0.005 0.000 0.273 136 L C -0.582 176.274 176.870 -0.024 0.000 1.152 136 L CA -0.389 54.433 54.840 -0.031 0.000 0.855 136 L CB 0.499 42.487 42.059 -0.117 0.000 1.129 136 L HN 0.478 nan 8.230 nan 0.000 0.463 137 V N 3.290 123.178 119.914 -0.042 0.000 2.841 137 V HA 0.460 4.583 4.120 0.005 0.000 0.310 137 V C -0.509 175.455 176.094 -0.217 0.000 1.090 137 V CA -0.861 61.385 62.300 -0.090 0.000 0.930 137 V CB 2.292 34.042 31.823 -0.122 0.000 1.014 137 V HN 0.786 nan 8.190 nan 0.000 0.425 138 N N 2.546 121.110 118.700 -0.227 0.000 2.480 138 N HA 0.419 5.162 4.740 0.005 0.000 0.289 138 N C -1.787 173.652 175.510 -0.118 0.000 1.073 138 N CA -0.154 52.691 53.050 -0.342 0.000 0.885 138 N CB 2.334 40.439 38.487 -0.636 0.000 1.421 138 N HN 0.393 nan 8.380 nan 0.000 0.503 139 V N 2.552 122.412 119.914 -0.091 0.000 2.350 139 V HA 0.476 4.599 4.120 0.005 0.000 0.276 139 V C 0.790 176.866 176.094 -0.029 0.000 1.028 139 V CA -0.959 61.304 62.300 -0.061 0.000 0.860 139 V CB 0.666 32.431 31.823 -0.098 0.000 0.990 139 V HN 0.795 nan 8.190 nan 0.000 0.453 140 A N 4.167 126.986 122.820 -0.000 0.000 2.567 140 A HA 0.235 4.558 4.320 0.005 0.000 0.240 140 A C 0.943 178.534 177.584 0.012 0.000 1.053 140 A CA 0.381 52.432 52.037 0.023 0.000 0.755 140 A CB -0.343 18.671 19.000 0.022 0.000 0.978 140 A HN 1.035 nan 8.150 nan 0.000 0.507 141 D N 0.071 120.476 120.400 0.008 0.000 3.041 141 D HA -0.108 4.535 4.640 0.005 0.000 0.220 141 D C -0.492 175.804 176.300 -0.006 0.000 1.157 141 D CA 1.562 55.555 54.000 -0.011 0.000 0.876 141 D CB -0.724 40.072 40.800 -0.007 0.000 1.107 141 D HN 0.708 nan 8.370 nan 0.000 0.422 142 K N -0.368 120.033 120.400 0.002 0.000 2.592 142 K HA 0.295 4.618 4.320 0.005 0.000 0.212 142 K C -2.006 174.594 176.600 -0.000 0.000 1.013 142 K CA -1.549 54.742 56.287 0.007 0.000 1.034 142 K CB 2.287 34.800 32.500 0.021 0.000 1.292 142 K HN -0.148 nan 8.250 nan 0.000 0.521 143 P HA -0.192 nan 4.420 nan 0.000 0.216 143 P C 0.502 177.835 177.300 0.054 0.000 1.153 143 P CA 1.337 64.508 63.100 0.119 0.000 0.858 143 P CB 0.314 32.072 31.700 0.096 0.000 0.789 144 D N -1.094 119.295 120.400 -0.019 0.000 2.350 144 D HA -0.032 4.611 4.640 0.005 0.000 0.216 144 D C 1.252 177.415 176.300 -0.228 0.000 0.968 144 D CA 0.795 54.748 54.000 -0.077 0.000 0.894 144 D CB -0.113 40.650 40.800 -0.062 0.000 0.909 144 D HN 0.295 nan 8.370 nan 0.000 0.520 145 L N 0.229 121.268 121.223 -0.306 0.000 2.965 145 L HA 0.234 4.577 4.340 0.005 0.000 0.254 145 L C -0.267 176.440 176.870 -0.271 0.000 1.220 145 L CA -0.214 54.235 54.840 -0.651 0.000 1.023 145 L CB 0.643 42.270 42.059 -0.721 0.000 1.355 145 L HN -0.109 nan 8.230 nan 0.000 0.545 146 C N -0.162 119.046 119.300 -0.153 0.000 2.369 146 C HA 0.284 4.747 4.460 0.005 0.000 0.322 146 C C 1.343 176.187 174.990 -0.242 0.000 1.258 146 C CA -0.793 58.104 59.018 -0.202 0.000 1.487 146 C CB 1.703 29.355 27.740 -0.145 0.000 2.165 146 C HN 0.364 nan 8.230 nan 0.000 0.483 147 D N 1.170 121.399 120.400 -0.284 0.000 2.277 147 D HA 0.073 4.716 4.640 0.005 0.000 0.208 147 D C 0.181 176.366 176.300 -0.192 0.000 0.962 147 D CA 1.327 55.228 54.000 -0.164 0.000 0.865 147 D CB 0.269 41.059 40.800 -0.016 0.000 0.939 147 D HN 0.666 nan 8.370 nan 0.000 0.510 148 F N -1.857 117.918 119.950 -0.291 0.000 2.711 148 F HA 0.534 5.064 4.527 0.005 0.000 0.313 148 F C -1.444 174.152 175.800 -0.339 0.000 1.141 148 F CA -1.629 56.140 58.000 -0.384 0.000 0.941 148 F CB 0.754 39.565 39.000 -0.315 0.000 1.349 148 F HN -0.311 nan 8.300 nan 0.000 0.464 149 Y N 0.472 120.849 120.300 0.128 0.000 2.485 149 Y HA 0.626 5.179 4.550 0.005 0.000 0.345 149 Y C -0.577 175.377 175.900 0.089 0.000 0.998 149 Y CA -1.285 56.854 58.100 0.065 0.000 1.059 149 Y CB 1.951 40.453 38.460 0.070 0.000 1.234 149 Y HN 0.496 nan 8.280 nan 0.000 0.461 150 F N 0.444 120.622 119.950 0.379 0.000 2.368 150 F HA 0.612 5.142 4.527 0.005 0.000 0.308 150 F C 1.002 176.912 175.800 0.183 0.000 1.198 150 F CA 0.401 58.545 58.000 0.240 0.000 1.130 150 F CB 0.676 39.784 39.000 0.180 0.000 1.300 150 F HN 0.579 nan 8.300 nan 0.000 0.537 151 G N -0.873 108.122 108.800 0.325 0.000 2.846 151 G HA2 0.586 4.549 3.960 0.005 0.000 0.299 151 G HA3 0.586 4.549 3.960 0.005 0.000 0.299 151 G C -1.946 173.044 174.900 0.151 0.000 1.242 151 G CA -0.481 44.740 45.100 0.202 0.000 0.800 151 G HN 0.753 nan 8.290 nan 0.000 0.538 152 A N 0.326 123.212 122.820 0.110 0.000 2.320 152 A HA 0.666 4.989 4.320 0.005 0.000 0.287 152 A C -0.076 177.554 177.584 0.076 0.000 1.181 152 A CA -0.527 51.557 52.037 0.079 0.000 0.831 152 A CB 0.016 19.054 19.000 0.063 0.000 1.102 152 A HN 0.516 nan 8.150 nan 0.000 0.513 153 N N 1.220 119.957 118.700 0.062 0.000 2.362 153 N HA 0.744 5.487 4.740 0.005 0.000 0.299 153 N C -0.987 174.539 175.510 0.027 0.000 1.170 153 N CA -0.413 52.668 53.050 0.052 0.000 0.825 153 N CB 2.329 40.852 38.487 0.060 0.000 1.299 153 N HN 0.761 nan 8.380 nan 0.000 0.502 154 L N -2.322 118.910 121.223 0.015 0.000 2.518 154 L HA 0.638 4.981 4.340 0.005 0.000 0.257 154 L C -1.180 175.674 176.870 -0.026 0.000 0.980 154 L CA -0.890 53.948 54.840 -0.004 0.000 0.837 154 L CB 2.305 44.365 42.059 0.001 0.000 1.410 154 L HN 0.373 nan 8.230 nan 0.000 0.410 155 E N 2.752 122.931 120.200 -0.035 0.000 2.214 155 E HA 0.601 4.954 4.350 0.005 0.000 0.274 155 E C -1.055 175.489 176.600 -0.093 0.000 0.977 155 E CA -0.660 55.706 56.400 -0.056 0.000 0.827 155 E CB 2.889 32.568 29.700 -0.034 0.000 1.130 155 E HN 0.544 nan 8.360 nan 0.000 0.394 156 I N 2.810 123.294 120.570 -0.144 0.000 2.595 156 I HA 0.338 4.511 4.170 0.005 0.000 0.275 156 I C 0.495 176.528 176.117 -0.141 0.000 1.092 156 I CA -0.155 61.019 61.300 -0.210 0.000 1.145 156 I CB 0.684 38.405 38.000 -0.465 0.000 1.276 156 I HN 0.833 nan 8.210 nan 0.000 0.497 157 G N 4.690 113.439 108.800 -0.085 0.000 2.499 157 G HA2 -0.206 3.757 3.960 0.005 0.000 0.232 157 G HA3 -0.206 3.757 3.960 0.005 0.000 0.232 157 G C -0.070 174.802 174.900 -0.047 0.000 1.251 157 G CA -0.033 45.032 45.100 -0.058 0.000 0.917 157 G HN 0.533 nan 8.290 nan 0.000 0.580 158 D N 0.014 120.391 120.400 -0.038 0.000 2.440 158 D HA 0.263 4.906 4.640 0.005 0.000 0.216 158 D C 1.938 178.220 176.300 -0.030 0.000 1.150 158 D CA -0.029 53.955 54.000 -0.027 0.000 0.832 158 D CB 1.065 41.854 40.800 -0.019 0.000 0.992 158 D HN 0.218 nan 8.370 nan 0.000 0.502 159 R N -0.163 120.311 120.500 -0.043 0.000 2.369 159 R HA 0.337 4.680 4.340 0.005 0.000 0.210 159 R C -0.004 176.264 176.300 -0.054 0.000 0.881 159 R CA 0.376 56.451 56.100 -0.042 0.000 1.031 159 R CB 0.647 30.923 30.300 -0.041 0.000 1.184 159 R HN -0.016 nan 8.270 nan 0.000 0.581 160 L N 1.097 122.274 121.223 -0.078 0.000 2.341 160 L HA 0.505 4.848 4.340 0.005 0.000 0.278 160 L C -0.723 176.094 176.870 -0.089 0.000 1.005 160 L CA -0.516 54.266 54.840 -0.097 0.000 0.818 160 L CB 2.132 44.097 42.059 -0.157 0.000 1.259 160 L HN -0.020 nan 8.230 nan 0.000 0.418 161 Q N 3.919 123.681 119.800 -0.063 0.000 2.337 161 Q HA 0.670 5.013 4.340 0.005 0.000 0.270 161 Q C -1.300 174.680 176.000 -0.034 0.000 1.043 161 Q CA -0.537 55.242 55.803 -0.039 0.000 0.794 161 Q CB 3.289 32.021 28.738 -0.009 0.000 1.281 161 Q HN 0.500 nan 8.270 nan 0.000 0.446 162 I N 2.705 123.260 120.570 -0.024 0.000 2.465 162 I HA 0.397 4.570 4.170 0.005 0.000 0.291 162 I C -1.263 174.868 176.117 0.024 0.000 1.014 162 I CA -1.008 60.287 61.300 -0.008 0.000 1.093 162 I CB 1.793 39.781 38.000 -0.019 0.000 1.267 162 I HN 0.351 nan 8.210 nan 0.000 0.431 163 L N 7.820 129.066 121.223 0.038 0.000 2.333 163 L HA 0.644 4.987 4.340 0.005 0.000 0.280 163 L C -1.251 175.658 176.870 0.065 0.000 1.004 163 L CA -0.182 54.695 54.840 0.061 0.000 0.820 163 L CB 1.412 43.511 42.059 0.067 0.000 1.247 163 L HN 0.367 nan 8.230 nan 0.000 0.416 164 I N 3.930 124.546 120.570 0.076 0.000 2.362 164 I HA 0.542 4.715 4.170 0.005 0.000 0.289 164 I C -0.118 176.057 176.117 0.096 0.000 0.994 164 I CA 0.219 61.567 61.300 0.080 0.000 1.158 164 I CB 1.814 39.861 38.000 0.078 0.000 1.315 164 I HN 0.542 nan 8.210 nan 0.000 0.451 165 S N 3.005 118.763 115.700 0.097 0.000 2.513 165 S HA 0.749 5.222 4.470 0.005 0.000 0.299 165 S C -0.139 174.523 174.600 0.103 0.000 1.087 165 S CA -0.805 57.463 58.200 0.114 0.000 1.012 165 S CB 1.814 65.087 63.200 0.123 0.000 1.044 165 S HN 0.712 nan 8.310 nan 0.000 0.485 166 T N 0.416 115.037 114.554 0.110 0.000 2.925 166 T HA 0.538 4.891 4.350 0.005 0.000 0.285 166 T C -0.747 174.006 174.700 0.089 0.000 1.021 166 T CA -0.974 61.181 62.100 0.092 0.000 1.042 166 T CB 0.663 69.594 68.868 0.106 0.000 1.037 166 T HN 0.389 nan 8.240 nan 0.000 0.481 167 N N 1.365 120.101 118.700 0.060 0.000 2.706 167 N HA 0.421 5.164 4.740 0.005 0.000 0.240 167 N C 0.614 176.146 175.510 0.038 0.000 1.039 167 N CA -0.049 53.039 53.050 0.063 0.000 0.888 167 N CB 0.978 39.494 38.487 0.048 0.000 1.128 167 N HN 1.266 nan 8.380 nan 0.000 0.512 168 G N 1.821 110.648 108.800 0.045 0.000 2.353 168 G HA2 -0.216 3.747 3.960 0.005 0.000 0.294 168 G HA3 -0.216 3.747 3.960 0.005 0.000 0.294 168 G C -0.525 174.376 174.900 0.003 0.000 1.077 168 G CA -0.026 45.087 45.100 0.023 0.000 1.098 168 G HN 0.476 nan 8.290 nan 0.000 0.511 169 L N -0.477 120.758 121.223 0.021 0.000 2.545 169 L HA 0.490 4.833 4.340 0.005 0.000 0.258 169 L C 0.682 177.634 176.870 0.137 0.000 0.942 169 L CA -0.864 53.992 54.840 0.028 0.000 0.855 169 L CB 1.997 44.034 42.059 -0.036 0.000 1.374 169 L HN 0.376 nan 8.230 nan 0.000 0.411 170 S N 2.471 118.329 115.700 0.264 0.000 2.566 170 S HA 0.145 4.618 4.470 0.005 0.000 0.280 170 S C -1.472 173.261 174.600 0.221 0.000 1.343 170 S CA -0.625 57.709 58.200 0.224 0.000 1.036 170 S CB 0.774 64.112 63.200 0.231 0.000 0.866 170 S HN 0.493 nan 8.310 nan 0.000 0.526 171 P HA -0.055 nan 4.420 nan 0.000 0.223 171 P C 1.495 178.812 177.300 0.028 0.000 1.151 171 P CA 0.506 63.645 63.100 0.063 0.000 0.787 171 P CB 0.026 31.738 31.700 0.020 0.000 0.788 172 R N -0.411 120.055 120.500 -0.057 0.000 2.113 172 R HA -0.151 4.192 4.340 0.005 0.000 0.244 172 R C 2.214 178.349 176.300 -0.275 0.000 1.142 172 R CA 1.513 57.483 56.100 -0.218 0.000 0.953 172 R CB -1.313 28.747 30.300 -0.400 0.000 0.860 172 R HN 0.271 nan 8.270 nan 0.000 0.438 173 F N -0.458 119.497 119.950 0.008 0.000 2.161 173 F HA -0.130 4.400 4.527 0.005 0.000 0.300 173 F C 2.617 178.428 175.800 0.019 0.000 1.089 173 F CA 1.292 59.299 58.000 0.013 0.000 1.282 173 F CB -0.909 38.099 39.000 0.013 0.000 1.010 173 F HN 0.195 nan 8.300 nan 0.000 0.485 174 G N -0.159 108.744 108.800 0.172 0.000 2.459 174 G HA2 -0.251 3.712 3.960 0.005 0.000 0.217 174 G HA3 -0.251 3.712 3.960 0.005 0.000 0.217 174 G C 1.913 176.854 174.900 0.069 0.000 1.183 174 G CA 0.981 46.149 45.100 0.114 0.000 0.776 174 G HN 0.457 nan 8.290 nan 0.000 0.552 175 A N 0.550 123.388 122.820 0.031 0.000 1.908 175 A HA 0.028 4.351 4.320 0.005 0.000 0.218 175 A C 2.480 180.067 177.584 0.004 0.000 1.181 175 A CA 1.517 53.558 52.037 0.006 0.000 0.627 175 A CB -0.453 18.532 19.000 -0.025 0.000 0.818 175 A HN 0.372 nan 8.150 nan 0.000 0.445 176 L N -0.688 120.529 121.223 -0.010 0.000 2.046 176 L HA -0.152 4.191 4.340 0.005 0.000 0.208 176 L C 2.504 179.399 176.870 0.041 0.000 1.077 176 L CA 1.040 55.880 54.840 0.000 0.000 0.747 176 L CB -0.611 41.434 42.059 -0.022 0.000 0.896 176 L HN 0.240 nan 8.230 nan 0.000 0.432 177 V N -0.194 119.763 119.914 0.072 0.000 2.407 177 V HA -0.252 3.871 4.120 0.005 0.000 0.248 177 V C 2.743 178.875 176.094 0.065 0.000 1.055 177 V CA 1.569 63.915 62.300 0.076 0.000 1.049 177 V CB -0.705 31.172 31.823 0.091 0.000 0.662 177 V HN 0.460 nan 8.190 nan 0.000 0.455 178 R N 0.339 120.873 120.500 0.057 0.000 2.081 178 R HA -0.174 4.169 4.340 0.005 0.000 0.235 178 R C 1.913 178.242 176.300 0.048 0.000 1.131 178 R CA 2.074 58.205 56.100 0.053 0.000 0.960 178 R CB -0.633 29.692 30.300 0.042 0.000 0.856 178 R HN 0.471 nan 8.270 nan 0.000 0.436 179 D N 0.340 120.760 120.400 0.033 0.000 2.178 179 D HA -0.135 4.508 4.640 0.005 0.000 0.202 179 D C 1.764 178.085 176.300 0.035 0.000 0.974 179 D CA 0.947 54.963 54.000 0.027 0.000 0.841 179 D CB -0.079 40.727 40.800 0.009 0.000 0.953 179 D HN 0.257 nan 8.370 nan 0.000 0.478 180 E N 0.382 120.606 120.200 0.039 0.000 2.072 180 E HA -0.060 4.293 4.350 0.005 0.000 0.191 180 E C 2.043 178.675 176.600 0.054 0.000 0.985 180 E CA 0.643 57.065 56.400 0.038 0.000 0.801 180 E CB -0.177 29.546 29.700 0.038 0.000 0.750 180 E HN 0.291 nan 8.360 nan 0.000 0.452 181 I N -0.095 120.526 120.570 0.086 0.000 2.353 181 I HA -0.164 4.009 4.170 0.005 0.000 0.248 181 I C 2.628 178.876 176.117 0.217 0.000 1.119 181 I CA 0.776 62.171 61.300 0.157 0.000 1.417 181 I CB -0.255 37.851 38.000 0.176 0.000 1.078 181 I HN 0.066 nan 8.210 nan 0.000 0.421 182 R N 1.233 121.816 120.500 0.139 0.000 2.091 182 R HA -0.193 4.150 4.340 0.005 0.000 0.238 182 R C 2.071 178.437 176.300 0.111 0.000 1.136 182 R CA 1.818 57.993 56.100 0.124 0.000 0.959 182 R CB -0.144 30.194 30.300 0.064 0.000 0.856 182 R HN 0.342 nan 8.270 nan 0.000 0.437 183 N N 0.937 119.675 118.700 0.064 0.000 2.188 183 N HA -0.174 4.569 4.740 0.005 0.000 0.184 183 N C 1.700 177.210 175.510 -0.001 0.000 1.018 183 N CA 0.943 54.010 53.050 0.028 0.000 0.858 183 N CB -0.391 38.103 38.487 0.012 0.000 0.989 183 N HN 0.172 nan 8.380 nan 0.000 0.426 184 L N 0.338 121.544 121.223 -0.030 0.000 1.971 184 L HA -0.097 4.246 4.340 0.005 0.000 0.215 184 L C 1.787 178.499 176.870 -0.264 0.000 1.072 184 L CA 1.689 56.421 54.840 -0.181 0.000 0.758 184 L CB -0.932 40.964 42.059 -0.273 0.000 0.889 184 L HN 0.014 nan 8.230 nan 0.000 0.433 185 F N -0.715 119.227 119.950 -0.013 0.000 2.293 185 F HA -0.131 4.399 4.527 0.005 0.000 0.300 185 F C 2.327 178.114 175.800 -0.022 0.000 1.086 185 F CA 1.417 59.405 58.000 -0.020 0.000 1.375 185 F CB -0.915 38.073 39.000 -0.019 0.000 1.045 185 F HN 0.071 nan 8.300 nan 0.000 0.516 186 T N -0.878 113.740 114.554 0.108 0.000 2.777 186 T HA -0.111 4.242 4.350 0.005 0.000 0.266 186 T C 1.207 175.917 174.700 0.016 0.000 1.040 186 T CA 0.607 62.740 62.100 0.054 0.000 1.141 186 T CB -0.140 68.750 68.868 0.037 0.000 0.868 186 T HN -0.005 nan 8.240 nan 0.000 0.444 190 D N -0.309 120.066 120.400 -0.042 0.000 2.648 190 D HA 0.037 4.680 4.640 0.005 0.000 0.229 190 D C 1.455 177.654 176.300 -0.170 0.000 1.119 190 D CA 0.290 54.238 54.000 -0.086 0.000 0.850 190 D CB 0.714 41.457 40.800 -0.095 0.000 1.169 190 D HN 0.267 nan 8.370 nan 0.000 0.489 191 L N 3.194 124.326 121.223 -0.151 0.000 2.513 191 L HA 0.208 4.551 4.340 0.005 0.000 0.222 191 L C 1.441 178.139 176.870 -0.286 0.000 1.096 191 L CA 0.301 55.031 54.840 -0.184 0.000 0.857 191 L CB -0.293 41.741 42.059 -0.040 0.000 1.026 191 L HN 0.631 nan 8.230 nan 0.000 0.469 192 A N 0.812 123.495 122.820 -0.229 0.000 2.415 192 A HA -0.221 4.102 4.320 0.005 0.000 0.292 192 A C 1.262 178.828 177.584 -0.031 0.000 1.452 192 A CA 0.606 52.561 52.037 -0.137 0.000 0.750 192 A CB -1.939 16.953 19.000 -0.180 0.000 1.099 192 A HN 0.454 nan 8.150 nan 0.000 0.391 193 L N -1.266 119.941 121.223 -0.026 0.000 2.201 193 L HA -0.182 4.161 4.340 0.005 0.000 0.212 193 L C 2.339 179.213 176.870 0.008 0.000 1.105 193 L CA 1.754 56.595 54.840 0.002 0.000 0.775 193 L CB -0.350 41.700 42.059 -0.015 0.000 0.913 193 L HN 0.667 nan 8.230 nan 0.000 0.440 194 E N 0.277 120.477 120.200 0.000 0.000 2.085 194 E HA -0.216 4.137 4.350 0.005 0.000 0.194 194 E C 1.794 178.403 176.600 0.016 0.000 0.994 194 E CA 1.447 57.848 56.400 0.003 0.000 0.801 194 E CB -0.023 29.675 29.700 -0.002 0.000 0.743 194 E HN 0.408 nan 8.360 nan 0.000 0.453 195 D N -0.207 120.213 120.400 0.034 0.000 2.149 195 D HA -0.073 4.570 4.640 0.005 0.000 0.201 195 D C 1.829 178.159 176.300 0.050 0.000 0.972 195 D CA 1.204 55.233 54.000 0.049 0.000 0.835 195 D CB -0.283 40.568 40.800 0.086 0.000 0.966 195 D HN 0.191 nan 8.370 nan 0.000 0.476 196 A N 0.765 123.627 122.820 0.071 0.000 1.902 196 A HA -0.139 4.184 4.320 0.005 0.000 0.217 196 A C 2.525 180.116 177.584 0.012 0.000 1.181 196 A CA 1.125 53.191 52.037 0.048 0.000 0.623 196 A CB -0.774 18.269 19.000 0.072 0.000 0.818 196 A HN 0.130 nan 8.150 nan 0.000 0.443 197 V N -0.335 119.585 119.914 0.010 0.000 2.255 197 V HA -0.267 3.856 4.120 0.005 0.000 0.247 197 V C 2.603 178.693 176.094 -0.008 0.000 1.051 197 V CA 2.169 64.467 62.300 -0.002 0.000 1.018 197 V CB -0.819 31.002 31.823 -0.004 0.000 0.641 197 V HN 0.389 nan 8.190 nan 0.000 0.445 198 V N -0.093 119.819 119.914 -0.004 0.000 2.295 198 V HA -0.251 3.872 4.120 0.005 0.000 0.246 198 V C 2.545 178.630 176.094 -0.015 0.000 1.049 198 V CA 1.956 64.252 62.300 -0.008 0.000 1.024 198 V CB -0.751 31.071 31.823 -0.003 0.000 0.648 198 V HN 0.523 nan 8.190 nan 0.000 0.447 199 K N 0.019 120.408 120.400 -0.017 0.000 2.057 199 K HA -0.049 4.274 4.320 0.005 0.000 0.206 199 K C 2.114 178.689 176.600 -0.042 0.000 1.050 199 K CA 1.176 57.443 56.287 -0.034 0.000 0.935 199 K CB -0.482 31.986 32.500 -0.053 0.000 0.715 199 K HN 0.394 nan 8.250 nan 0.000 0.439 200 L N 0.294 121.495 121.223 -0.037 0.000 2.131 200 L HA -0.099 4.244 4.340 0.005 0.000 0.210 200 L C 2.525 179.375 176.870 -0.033 0.000 1.092 200 L CA 1.473 56.292 54.840 -0.036 0.000 0.759 200 L CB -1.171 40.871 42.059 -0.028 0.000 0.903 200 L HN 0.293 nan 8.230 nan 0.000 0.435 201 G N -0.267 108.515 108.800 -0.030 0.000 2.404 201 G HA2 -0.197 3.766 3.960 0.005 0.000 0.215 201 G HA3 -0.197 3.766 3.960 0.005 0.000 0.215 201 G C 1.470 176.347 174.900 -0.039 0.000 1.174 201 G CA 0.210 45.291 45.100 -0.032 0.000 0.780 201 G HN 0.269 nan 8.290 nan 0.000 0.537 202 E N 0.106 120.285 120.200 -0.036 0.000 2.152 202 E HA -0.044 4.309 4.350 0.005 0.000 0.192 202 E C 2.449 179.018 176.600 -0.052 0.000 0.983 202 E CA 0.304 56.681 56.400 -0.039 0.000 0.818 202 E CB -0.310 29.373 29.700 -0.028 0.000 0.758 202 E HN 0.377 nan 8.360 nan 0.000 0.467 203 L N 1.636 122.829 121.223 -0.050 0.000 1.994 203 L HA -0.155 4.188 4.340 0.005 0.000 0.208 203 L C 2.542 179.347 176.870 -0.108 0.000 1.071 203 L CA 1.863 56.669 54.840 -0.057 0.000 0.745 203 L CB -0.455 41.593 42.059 -0.019 0.000 0.892 203 L HN -0.043 nan 8.230 nan 0.000 0.431 204 R N -0.546 119.901 120.500 -0.088 0.000 2.091 204 R HA -0.235 4.108 4.340 0.005 0.000 0.238 204 R C 2.577 178.796 176.300 -0.134 0.000 1.136 204 R CA 1.939 57.971 56.100 -0.113 0.000 0.959 204 R CB -0.341 29.916 30.300 -0.071 0.000 0.856 204 R HN 0.409 nan 8.270 nan 0.000 0.437 205 R N -0.361 120.080 120.500 -0.099 0.000 2.073 205 R HA -0.102 4.241 4.340 0.005 0.000 0.234 205 R C 2.237 178.468 176.300 -0.115 0.000 1.134 205 R CA 1.821 57.867 56.100 -0.090 0.000 0.952 205 R CB -0.674 29.590 30.300 -0.060 0.000 0.850 205 R HN 0.394 nan 8.270 nan 0.000 0.433 206 G N 1.113 109.838 108.800 -0.125 0.000 2.446 206 G HA2 -0.257 3.706 3.960 0.005 0.000 0.217 206 G HA3 -0.257 3.706 3.960 0.005 0.000 0.217 206 G C 1.485 176.245 174.900 -0.233 0.000 1.168 206 G CA 1.068 46.086 45.100 -0.137 0.000 0.771 206 G HN 0.307 nan 8.290 nan 0.000 0.551 207 I N 0.130 120.454 120.570 -0.411 0.000 2.286 207 I HA -0.154 4.019 4.170 0.005 0.000 0.248 207 I C 2.838 178.679 176.117 -0.459 0.000 1.115 207 I CA 1.146 61.977 61.300 -0.781 0.000 1.392 207 I CB -0.213 37.149 38.000 -1.063 0.000 1.065 207 I HN 0.130 nan 8.210 nan 0.000 0.418 208 R N 1.165 121.498 120.500 -0.278 0.000 2.105 208 R HA -0.181 4.162 4.340 0.005 0.000 0.239 208 R C 2.321 178.562 176.300 -0.099 0.000 1.135 208 R CA 1.468 57.472 56.100 -0.160 0.000 0.967 208 R CB -0.190 30.043 30.300 -0.111 0.000 0.861 208 R HN 0.323 nan 8.270 nan 0.000 0.442 209 L N 0.466 121.637 121.223 -0.087 0.000 2.056 209 L HA -0.152 4.191 4.340 0.005 0.000 0.207 209 L C 2.217 179.090 176.870 0.005 0.000 1.078 209 L CA 1.055 55.874 54.840 -0.035 0.000 0.749 209 L CB -0.140 41.900 42.059 -0.032 0.000 0.901 209 L HN 0.259 nan 8.230 nan 0.000 0.433 210 L N -0.795 120.433 121.223 0.008 0.000 2.376 210 L HA 0.021 4.364 4.340 0.005 0.000 0.219 210 L C 0.901 177.867 176.870 0.159 0.000 1.133 210 L CA 0.342 55.261 54.840 0.131 0.000 0.816 210 L CB -0.239 41.969 42.059 0.248 0.000 0.933 210 L HN 0.190 nan 8.230 nan 0.000 0.449 211 A N -0.660 122.175 122.820 0.024 0.000 3.409 211 A HA 0.383 4.706 4.320 0.005 0.000 0.282 211 A C -2.013 175.550 177.584 -0.035 0.000 1.064 211 A CA -0.594 51.414 52.037 -0.048 0.000 0.889 211 A CB 0.110 18.827 19.000 -0.471 0.000 1.251 211 A HN -0.108 nan 8.150 nan 0.000 0.538 212 P HA -0.008 nan 4.420 nan 0.000 0.222 212 P C -0.250 177.062 177.300 0.020 0.000 1.153 212 P CA 0.569 63.672 63.100 0.004 0.000 0.798 212 P CB -0.034 31.674 31.700 0.012 0.000 0.796 213 D N 1.284 121.712 120.400 0.046 0.000 2.506 213 D HA -0.069 4.574 4.640 0.005 0.000 0.234 213 D C 1.174 177.499 176.300 0.042 0.000 1.143 213 D CA 0.421 54.450 54.000 0.049 0.000 0.871 213 D CB 0.374 41.217 40.800 0.072 0.000 1.190 213 D HN -0.008 nan 8.370 nan 0.000 0.459 214 D N 1.006 121.427 120.400 0.035 0.000 2.182 214 D HA -0.170 4.473 4.640 0.005 0.000 0.201 214 D C 1.770 178.096 176.300 0.043 0.000 0.986 214 D CA 1.135 55.154 54.000 0.032 0.000 0.847 214 D CB 0.093 40.908 40.800 0.026 0.000 0.942 214 D HN 0.573 nan 8.370 nan 0.000 0.467 215 K N -0.028 120.404 120.400 0.054 0.000 2.439 215 K HA -0.030 4.293 4.320 0.005 0.000 0.197 215 K C 0.483 177.137 176.600 0.089 0.000 1.041 215 K CA 0.982 57.307 56.287 0.064 0.000 0.970 215 K CB 0.154 32.691 32.500 0.061 0.000 0.773 215 K HN -0.056 nan 8.250 nan 0.000 0.479 216 D N 0.394 120.852 120.400 0.096 0.000 2.402 216 D HA 0.056 4.699 4.640 0.005 0.000 0.216 216 D C 1.050 177.421 176.300 0.119 0.000 1.128 216 D CA -0.164 53.915 54.000 0.131 0.000 0.833 216 D CB 0.662 41.531 40.800 0.114 0.000 0.971 216 D HN -0.081 nan 8.370 nan 0.000 0.503 217 V N 1.186 121.148 119.914 0.079 0.000 2.220 217 V HA -0.366 3.757 4.120 0.005 0.000 0.250 217 V C 2.506 178.647 176.094 0.078 0.000 1.056 217 V CA 1.811 64.145 62.300 0.055 0.000 1.016 217 V CB -0.383 31.465 31.823 0.042 0.000 0.639 217 V HN 0.297 nan 8.190 nan 0.000 0.446 218 K N -1.127 119.334 120.400 0.102 0.000 2.044 218 K HA -0.281 4.042 4.320 0.005 0.000 0.210 218 K C 2.262 178.962 176.600 0.167 0.000 1.049 218 K CA 2.482 58.839 56.287 0.116 0.000 0.927 218 K CB -0.479 32.093 32.500 0.119 0.000 0.713 218 K HN 0.548 nan 8.250 nan 0.000 0.443 219 Y N 1.768 122.127 120.300 0.099 0.000 2.081 219 Y HA -0.193 4.360 4.550 0.005 0.000 0.280 219 Y C 1.028 177.046 175.900 0.197 0.000 1.163 219 Y CA 1.484 59.675 58.100 0.151 0.000 1.135 219 Y CB -0.332 38.209 38.460 0.136 0.000 0.970 219 Y HN 0.037 nan 8.280 nan 0.000 0.498 223 W N 2.970 124.194 121.300 -0.127 0.000 2.378 223 W HA 0.026 4.690 4.660 0.005 0.000 0.313 223 W C 2.509 179.088 176.519 0.099 0.000 1.197 223 W CA 2.873 60.224 57.345 0.010 0.000 1.304 223 W CB -0.123 29.209 29.460 -0.214 0.000 1.148 223 W HN 0.030 nan 8.180 nan 0.000 0.494 224 A N 0.614 123.659 122.820 0.375 0.000 1.892 224 A HA -0.285 4.038 4.320 0.005 0.000 0.218 224 A C 2.002 179.584 177.584 -0.003 0.000 1.188 224 A CA 2.243 54.397 52.037 0.194 0.000 0.631 224 A CB -1.098 17.971 19.000 0.116 0.000 0.822 224 A HN 0.457 nan 8.150 nan 0.000 0.447 225 R N -0.735 119.759 120.500 -0.009 0.000 2.073 225 R HA -0.143 4.200 4.340 0.005 0.000 0.234 225 R C 2.473 178.693 176.300 -0.134 0.000 1.134 225 R CA 1.792 57.863 56.100 -0.049 0.000 0.952 225 R CB -0.287 30.003 30.300 -0.016 0.000 0.850 225 R HN 0.538 nan 8.270 nan 0.000 0.433 226 R N -0.279 120.108 120.500 -0.188 0.000 2.075 226 R HA -0.150 4.193 4.340 0.005 0.000 0.232 226 R C 2.472 178.350 176.300 -0.703 0.000 1.126 226 R CA 1.724 57.605 56.100 -0.365 0.000 0.963 226 R CB -0.654 29.490 30.300 -0.259 0.000 0.858 226 R HN 0.416 nan 8.270 nan 0.000 0.435 227 C N 0.536 119.325 119.300 -0.851 0.000 2.432 227 C HA -0.097 4.366 4.460 0.005 0.000 0.277 227 C C 2.898 177.766 174.990 -0.202 0.000 1.249 227 C CA 1.851 60.392 59.018 -0.795 0.000 1.725 227 C CB -1.035 26.271 27.740 -0.724 0.000 2.028 227 C HN 0.776 nan 8.230 nan 0.000 0.477 228 T N -1.604 112.881 114.554 -0.115 0.000 2.867 228 T HA -0.124 4.229 4.350 0.005 0.000 0.268 228 T C 1.345 176.048 174.700 0.005 0.000 1.057 228 T CA 1.852 63.959 62.100 0.013 0.000 1.136 228 T CB -0.578 68.283 68.868 -0.012 0.000 0.874 228 T HN 0.468 nan 8.240 nan 0.000 0.466 229 D N 1.692 122.040 120.400 -0.088 0.000 2.104 229 D HA -0.025 4.618 4.640 0.005 0.000 0.194 229 D C 2.074 178.314 176.300 -0.101 0.000 0.994 229 D CA 0.940 54.888 54.000 -0.086 0.000 0.830 229 D CB -0.439 40.289 40.800 -0.120 0.000 0.959 229 D HN 0.376 nan 8.370 nan 0.000 0.452 230 L N -0.676 120.422 121.223 -0.208 0.000 2.093 230 L HA -0.123 4.220 4.340 0.005 0.000 0.208 230 L C 2.282 178.996 176.870 -0.260 0.000 1.085 230 L CA 0.707 55.374 54.840 -0.287 0.000 0.755 230 L CB -0.329 41.432 42.059 -0.497 0.000 0.904 230 L HN -0.022 nan 8.230 nan 0.000 0.435 231 F N -0.092 119.803 119.950 -0.091 0.000 2.206 231 F HA 0.146 4.675 4.527 0.005 0.000 0.298 231 F C 1.758 177.617 175.800 0.099 0.000 1.090 231 F CA 0.830 58.846 58.000 0.027 0.000 1.323 231 F CB -0.660 38.351 39.000 0.018 0.000 1.028 231 F HN 0.158 nan 8.300 nan 0.000 0.492 232 G N 0.546 109.454 108.800 0.180 0.000 2.828 232 G HA2 -0.303 3.660 3.960 0.005 0.000 0.463 232 G HA3 -0.303 3.660 3.960 0.005 0.000 0.463 232 G C 0.420 175.386 174.900 0.110 0.000 1.394 232 G CA -0.192 44.971 45.100 0.105 0.000 0.862 232 G HN 0.263 nan 8.290 nan 0.000 0.540 233 I N 0.111 120.730 120.570 0.081 0.000 2.394 233 I HA -0.060 4.113 4.170 0.005 0.000 0.251 233 I C 2.628 178.791 176.117 0.075 0.000 1.136 233 I CA 2.697 64.055 61.300 0.097 0.000 1.425 233 I CB -0.197 37.892 38.000 0.149 0.000 1.079 233 I HN 0.720 nan 8.210 nan 0.000 0.425 234 Q N -0.636 119.146 119.800 -0.029 0.000 2.119 234 Q HA -0.215 4.128 4.340 0.005 0.000 0.201 234 Q C 1.444 177.328 176.000 -0.193 0.000 0.972 234 Q CA 1.489 57.178 55.803 -0.191 0.000 0.847 234 Q CB -0.014 28.466 28.738 -0.430 0.000 0.903 234 Q HN 0.616 nan 8.270 nan 0.000 0.433 235 H N -2.043 117.165 119.070 0.229 0.000 2.705 235 H HA 0.119 4.678 4.556 0.005 0.000 0.269 235 H C 2.015 177.386 175.328 0.071 0.000 0.998 235 H CA -0.009 56.153 56.048 0.189 0.000 1.193 235 H CB 0.027 29.936 29.762 0.244 0.000 1.485 235 H HN 0.312 nan 8.280 nan 0.000 0.521 236 C N 1.833 121.250 119.300 0.196 0.000 2.403 236 C HA -0.171 4.292 4.460 0.005 0.000 0.277 236 C C 2.837 177.814 174.990 -0.022 0.000 1.248 236 C CA 1.585 60.627 59.018 0.040 0.000 1.762 236 C CB -1.053 26.722 27.740 0.059 0.000 2.014 236 C HN 0.726 nan 8.230 nan 0.000 0.486 237 H N -0.080 118.998 119.070 0.014 0.000 2.545 237 H HA -0.026 4.533 4.556 0.005 0.000 0.282 237 H C 1.283 176.617 175.328 0.010 0.000 1.020 237 H CA 1.616 57.668 56.048 0.006 0.000 1.243 237 H CB -0.490 29.283 29.762 0.019 0.000 1.377 237 H HN 0.502 nan 8.280 nan 0.000 0.581 238 N N 0.696 119.017 118.700 -0.632 0.000 2.177 238 N HA 0.105 4.848 4.740 0.005 0.000 0.218 238 N C 0.352 175.728 175.510 -0.223 0.000 1.182 238 N CA -0.346 52.424 53.050 -0.466 0.000 0.882 238 N CB 0.253 38.356 38.487 -0.640 0.000 1.052 238 N HN 0.474 nan 8.380 nan 0.000 0.519 239 I N -2.077 118.332 120.570 -0.268 0.000 2.754 239 I HA 0.182 4.355 4.170 0.005 0.000 0.285 239 I C 0.048 176.088 176.117 -0.129 0.000 1.166 239 I CA -0.205 60.909 61.300 -0.310 0.000 1.417 239 I CB 0.623 38.275 38.000 -0.580 0.000 1.382 239 I HN -0.056 nan 8.210 nan 0.000 0.588 240 D N 5.585 125.966 120.400 -0.031 0.000 2.468 240 D HA 0.156 4.799 4.640 0.005 0.000 0.218 240 D C 1.116 177.448 176.300 0.053 0.000 1.155 240 D CA -0.319 53.698 54.000 0.029 0.000 0.924 240 D CB 1.346 42.190 40.800 0.073 0.000 1.029 240 D HN 0.562 nan 8.370 nan 0.000 0.515 241 V N 5.055 124.976 119.914 0.013 0.000 2.231 241 V HA -0.342 3.781 4.120 0.005 0.000 0.250 241 V C 2.474 178.610 176.094 0.069 0.000 1.058 241 V CA 1.852 64.167 62.300 0.026 0.000 1.022 241 V CB -0.470 31.352 31.823 -0.003 0.000 0.640 241 V HN 0.545 nan 8.190 nan 0.000 0.445 242 K N -0.322 120.115 120.400 0.062 0.000 2.020 242 K HA -0.248 4.075 4.320 0.005 0.000 0.212 242 K C 2.434 179.111 176.600 0.128 0.000 1.050 242 K CA 1.926 58.257 56.287 0.074 0.000 0.929 242 K CB -0.348 32.185 32.500 0.055 0.000 0.714 242 K HN 0.323 nan 8.250 nan 0.000 0.443 243 R N 0.794 121.393 120.500 0.164 0.000 2.081 243 R HA -0.065 4.278 4.340 0.005 0.000 0.235 243 R C 2.349 178.919 176.300 0.450 0.000 1.131 243 R CA 1.167 57.428 56.100 0.268 0.000 0.960 243 R CB -0.255 30.173 30.300 0.213 0.000 0.856 243 R HN 0.181 nan 8.270 nan 0.000 0.436 244 L N 0.462 121.921 121.223 0.392 0.000 2.141 244 L HA -0.159 4.184 4.340 0.005 0.000 0.209 244 L C 2.250 179.299 176.870 0.298 0.000 1.094 244 L CA 0.808 55.863 54.840 0.357 0.000 0.763 244 L CB -0.229 42.018 42.059 0.314 0.000 0.908 244 L HN 0.241 nan 8.230 nan 0.000 0.437 245 L N -0.541 120.792 121.223 0.184 0.000 2.017 245 L HA -0.232 4.111 4.340 0.005 0.000 0.208 245 L C 2.249 179.219 176.870 0.167 0.000 1.073 245 L CA 1.169 56.074 54.840 0.107 0.000 0.745 245 L CB -0.636 41.452 42.059 0.048 0.000 0.894 245 L HN 0.306 nan 8.230 nan 0.000 0.432 246 D N 0.092 120.603 120.400 0.184 0.000 2.123 246 D HA -0.204 4.439 4.640 0.005 0.000 0.196 246 D C 2.072 178.497 176.300 0.208 0.000 0.992 246 D CA 1.137 55.244 54.000 0.177 0.000 0.833 246 D CB -0.185 40.718 40.800 0.171 0.000 0.954 246 D HN 0.166 nan 8.370 nan 0.000 0.455 247 L N 0.110 121.508 121.223 0.292 0.000 2.083 247 L HA -0.095 4.248 4.340 0.005 0.000 0.209 247 L C 2.057 179.075 176.870 0.247 0.000 1.083 247 L CA 1.272 56.283 54.840 0.284 0.000 0.752 247 L CB -0.693 41.502 42.059 0.226 0.000 0.899 247 L HN -0.062 nan 8.230 nan 0.000 0.433 248 F N 0.449 120.400 119.950 0.003 0.000 2.113 248 F HA -0.194 4.335 4.527 0.003 0.000 0.297 248 F C 2.502 178.217 175.800 -0.142 0.000 1.103 248 F CA 2.134 59.885 58.000 -0.414 0.000 1.248 248 F CB -0.358 38.069 39.000 -0.956 0.000 0.999 248 F HN 0.102 nan 8.300 nan 0.000 0.475 249 K N 0.472 120.867 120.400 -0.009 0.000 2.015 249 K HA -0.155 4.168 4.320 0.005 0.000 0.216 249 K C 0.929 177.478 176.600 -0.085 0.000 1.052 249 K CA 1.621 57.898 56.287 -0.017 0.000 0.937 249 K CB -0.630 31.919 32.500 0.082 0.000 0.719 249 K HN 0.140 nan 8.250 nan 0.000 0.446 253 Q N 1.312 120.701 119.800 -0.685 0.000 1.857 253 Q HA -0.193 4.150 4.340 0.005 0.000 0.237 253 Q C 1.753 177.510 176.000 -0.405 0.000 1.004 253 Q CA 2.831 58.240 55.803 -0.657 0.000 0.881 253 Q CB -0.487 28.043 28.738 -0.347 0.000 0.946 253 Q HN 0.577 nan 8.270 nan 0.000 0.421 254 E N 0.581 120.636 120.200 -0.243 0.000 2.072 254 E HA -0.270 4.083 4.350 0.005 0.000 0.218 254 E C 1.129 177.632 176.600 -0.163 0.000 1.051 254 E CA 1.600 57.901 56.400 -0.164 0.000 0.880 254 E CB -0.261 29.378 29.700 -0.102 0.000 0.783 254 E HN 0.433 nan 8.360 nan 0.000 0.473 255 Q N 1.900 121.612 119.800 -0.147 0.000 2.945 255 Q HA 0.026 4.369 4.340 0.005 0.000 0.323 255 Q C -0.498 175.414 176.000 -0.146 0.000 1.188 255 Q CA -0.211 55.523 55.803 -0.115 0.000 0.929 255 Q CB -0.656 28.041 28.738 -0.068 0.000 1.531 255 Q HN 0.292 nan 8.270 nan 0.000 0.444 256 N N -0.095 118.485 118.700 -0.201 0.000 2.718 256 N HA -0.276 4.467 4.740 0.005 0.000 0.268 256 N C -0.878 174.488 175.510 -0.240 0.000 0.965 256 N CA 1.024 53.940 53.050 -0.223 0.000 0.817 256 N CB -2.212 36.187 38.487 -0.146 0.000 0.914 256 N HN 0.589 nan 8.380 nan 0.000 0.558 257 C N -1.237 117.853 119.300 -0.350 0.000 3.630 257 C HA -0.151 4.312 4.460 0.005 0.000 0.297 257 C C 0.875 175.802 174.990 -0.105 0.000 1.219 257 C CA 0.490 59.187 59.018 -0.535 0.000 2.284 257 C CB -2.834 24.427 27.740 -0.799 0.000 1.430 257 C HN 0.935 nan 8.230 nan 0.000 0.573 258 S N 0.073 115.802 115.700 0.048 0.000 2.537 258 S HA 0.646 5.119 4.470 0.005 0.000 0.275 258 S C 0.513 175.230 174.600 0.194 0.000 1.272 258 S CA -0.583 57.675 58.200 0.097 0.000 1.050 258 S CB 0.481 63.687 63.200 0.009 0.000 0.961 258 S HN 0.582 nan 8.310 nan 0.000 0.496 259 L N 3.953 125.255 121.223 0.132 0.000 2.965 259 L HA 0.290 4.633 4.340 0.005 0.000 0.254 259 L C 0.228 177.091 176.870 -0.012 0.000 1.220 259 L CA 0.054 54.934 54.840 0.066 0.000 1.023 259 L CB 0.168 42.358 42.059 0.218 0.000 1.355 259 L HN 0.651 nan 8.230 nan 0.000 0.545 260 Q N 0.571 120.322 119.800 -0.082 0.000 2.456 260 Q HA 0.333 4.676 4.340 0.005 0.000 0.234 260 Q C -0.954 175.011 176.000 -0.059 0.000 1.061 260 Q CA -0.338 55.464 55.803 -0.001 0.000 0.896 260 Q CB 0.809 29.554 28.738 0.011 0.000 1.233 260 Q HN 0.073 nan 8.270 nan 0.000 0.506 261 F N 2.284 122.210 119.950 -0.041 0.000 2.378 261 F HA 0.375 4.905 4.527 0.005 0.000 0.325 261 F C -1.500 174.273 175.800 -0.044 0.000 1.097 261 F CA -2.590 55.370 58.000 -0.067 0.000 1.079 261 F CB -0.096 38.798 39.000 -0.178 0.000 1.240 261 F HN 0.375 nan 8.300 nan 0.000 0.519 262 P HA 0.015 nan 4.420 nan 0.000 0.264 262 P C -2.497 174.846 177.300 0.073 0.000 1.179 262 P CA -0.703 62.471 63.100 0.124 0.000 0.763 262 P CB -0.536 31.270 31.700 0.176 0.000 0.806 263 P HA 0.025 nan 4.420 nan 0.000 0.267 263 P C 0.978 178.249 177.300 -0.048 0.000 1.200 263 P CA -0.057 63.042 63.100 -0.002 0.000 0.772 263 P CB 0.780 32.481 31.700 0.003 0.000 0.855 264 R N 2.166 122.609 120.500 -0.095 0.000 2.113 264 R HA -0.230 4.113 4.340 0.005 0.000 0.244 264 R C 1.885 178.094 176.300 -0.153 0.000 1.142 264 R CA 2.117 58.117 56.100 -0.166 0.000 0.953 264 R CB -0.368 29.840 30.300 -0.155 0.000 0.860 264 R HN 0.499 nan 8.270 nan 0.000 0.438 265 E N -0.809 119.334 120.200 -0.093 0.000 2.268 265 E HA -0.125 4.228 4.350 0.005 0.000 0.195 265 E C 2.052 178.620 176.600 -0.054 0.000 0.995 265 E CA 0.539 56.891 56.400 -0.080 0.000 0.836 265 E CB 0.222 29.891 29.700 -0.052 0.000 0.763 265 E HN 0.227 nan 8.360 nan 0.000 0.491 266 R N 0.003 120.489 120.500 -0.023 0.000 2.062 266 R HA -0.052 4.291 4.340 0.005 0.000 0.226 266 R C 2.270 178.617 176.300 0.077 0.000 1.125 266 R CA 0.441 56.557 56.100 0.026 0.000 0.966 266 R CB -0.808 29.525 30.300 0.055 0.000 0.861 266 R HN 0.173 nan 8.270 nan 0.000 0.433 267 L N 1.413 122.667 121.223 0.051 0.000 2.013 267 L HA -0.154 4.189 4.340 0.005 0.000 0.212 267 L C 2.286 179.167 176.870 0.018 0.000 1.073 267 L CA 1.641 56.526 54.840 0.074 0.000 0.753 267 L CB -0.718 41.174 42.059 -0.279 0.000 0.890 267 L HN 0.105 nan 8.230 nan 0.000 0.432 268 L N -2.006 119.117 121.223 -0.166 0.000 2.093 268 L HA -0.188 4.155 4.340 0.005 0.000 0.208 268 L C 2.626 179.484 176.870 -0.019 0.000 1.085 268 L CA 1.436 56.196 54.840 -0.134 0.000 0.755 268 L CB -0.692 41.192 42.059 -0.292 0.000 0.904 268 L HN 0.318 nan 8.230 nan 0.000 0.435 269 S N -0.427 115.263 115.700 -0.018 0.000 2.362 269 S HA -0.202 4.271 4.470 0.005 0.000 0.221 269 S C 1.932 176.524 174.600 -0.013 0.000 1.032 269 S CA 1.377 59.567 58.200 -0.015 0.000 0.973 269 S CB 0.045 63.231 63.200 -0.023 0.000 0.849 269 S HN 0.443 nan 8.310 nan 0.000 0.465 270 E N -1.210 118.975 120.200 -0.026 0.000 2.112 270 E HA -0.042 4.311 4.350 0.005 0.000 0.190 270 E C 0.618 177.058 176.600 -0.267 0.000 0.979 270 E CA 0.754 57.036 56.400 -0.197 0.000 0.814 270 E CB -0.024 29.452 29.700 -0.375 0.000 0.762 270 E HN 0.719 nan 8.360 nan 0.000 0.460 271 Y N -0.602 119.788 120.300 0.151 0.000 2.524 271 Y HA 0.229 4.782 4.550 0.006 0.000 0.266 271 Y C 0.215 176.226 175.900 0.186 0.000 1.180 271 Y CA -0.768 57.460 58.100 0.212 0.000 1.244 271 Y CB 0.377 39.056 38.460 0.365 0.000 1.125 271 Y HN 0.024 nan 8.280 nan 0.000 0.524 272 C N -0.121 119.315 119.300 0.227 0.000 2.358 272 C HA 0.584 5.047 4.460 0.005 0.000 0.354 272 C C 0.846 175.863 174.990 0.044 0.000 1.183 272 C CA -0.589 58.502 59.018 0.122 0.000 2.150 272 C CB 1.053 28.852 27.740 0.098 0.000 2.361 272 C HN 0.330 nan 8.230 nan 0.000 0.535 273 S N 0.000 115.705 115.700 0.008 0.000 2.498 273 S HA 0.000 4.473 4.470 0.005 0.000 0.327 273 S CA 0.000 58.203 58.200 0.005 0.000 1.107 273 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 273 S HN 0.000 nan 8.310 nan 0.000 0.517