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 3g5a_1_B DATA FIRST_RESID 0 DATA SEQUENCE VMRLGDAAEL CYNLTSSYLQ IAAESDSIIA QTQRAINTTK SILINETFPK DATA SEQUENCE WSPLNGEISF SYNGGKDCQV LLLLYLSCLW EYYIVKLSQS QFDGKFHRFP DATA SEQUENCE LTKLPTVFID HDDTFKTLEN FIEETSLRYS LSLYESDRDK CETMAEAFET DATA SEQUENCE FLQVFPETKA IVIGIRHTDP FGEHLKPIQK TDANWPDFYR LQPLLHWNLA DATA SEQUENCE NIWSFLLYSN EPICELYRYG FTSLGNVEET LPNPHLRKDK NSTPLKLNFE DATA SEQUENCE WEIENRYKHN EVTKAEPIPI ADEDLVKIEN LHEDYYPGWY LVDDKLERAG DATA SEQUENCE RIKKK 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 0 V HA 0.000 nan 4.120 nan 0.000 0.244 0 V C 0.000 176.025 176.094 -0.115 0.000 1.182 0 V CA 0.000 62.228 62.300 -0.120 0.000 1.235 0 V CB 0.000 31.771 31.823 -0.087 0.000 1.184 1 M N 3.764 123.284 119.600 -0.133 0.000 2.404 1 M HA 0.598 5.079 4.480 0.002 0.000 0.338 1 M C 0.259 176.501 176.300 -0.097 0.000 1.150 1 M CA -0.617 54.612 55.300 -0.118 0.000 1.016 1 M CB 2.070 34.588 32.600 -0.137 0.000 1.672 1 M HN 0.543 nan 8.290 nan 0.000 0.448 2 R N 1.042 121.488 120.500 -0.089 0.000 2.697 2 R HA -0.044 4.297 4.340 0.002 0.000 0.265 2 R C 1.088 177.318 176.300 -0.115 0.000 1.009 2 R CA -0.201 55.852 56.100 -0.079 0.000 1.099 2 R CB 0.432 30.691 30.300 -0.068 0.000 0.965 2 R HN 0.579 nan 8.270 nan 0.000 0.428 3 L N 3.860 125.031 121.223 -0.088 0.000 2.012 3 L HA -0.104 4.237 4.340 0.002 0.000 0.210 3 L C 2.089 178.730 176.870 -0.383 0.000 1.073 3 L CA 2.494 57.264 54.840 -0.116 0.000 0.748 3 L CB -1.019 41.062 42.059 0.035 0.000 0.891 3 L HN 0.890 nan 8.230 nan 0.000 0.431 4 G N -0.994 107.462 108.800 -0.572 0.000 2.476 4 G HA2 -0.317 3.644 3.960 0.002 0.000 0.218 4 G HA3 -0.317 3.644 3.960 0.002 0.000 0.218 4 G C 1.299 175.836 174.900 -0.605 0.000 1.164 4 G CA 1.034 45.538 45.100 -0.993 0.000 0.768 4 G HN 0.464 nan 8.290 nan 0.000 0.560 5 D N 0.886 121.061 120.400 -0.375 0.000 2.117 5 D HA 0.010 4.651 4.640 0.002 0.000 0.198 5 D C 2.858 178.968 176.300 -0.317 0.000 0.982 5 D CA 1.133 54.936 54.000 -0.329 0.000 0.828 5 D CB -0.522 40.157 40.800 -0.202 0.000 0.967 5 D HN 0.307 nan 8.370 nan 0.000 0.464 6 A N 1.349 124.027 122.820 -0.237 0.000 1.883 6 A HA -0.114 4.207 4.320 0.002 0.000 0.217 6 A C 2.346 179.824 177.584 -0.177 0.000 1.186 6 A CA 2.482 54.435 52.037 -0.140 0.000 0.624 6 A CB -0.797 18.189 19.000 -0.024 0.000 0.822 6 A HN 0.245 nan 8.150 nan 0.000 0.444 7 A N -0.553 122.119 122.820 -0.247 0.000 1.933 7 A HA -0.165 4.156 4.320 0.002 0.000 0.218 7 A C 2.039 179.462 177.584 -0.268 0.000 1.175 7 A CA 1.847 53.803 52.037 -0.134 0.000 0.628 7 A CB -0.516 18.452 19.000 -0.054 0.000 0.814 7 A HN 0.706 nan 8.150 nan 0.000 0.444 8 E N -0.449 119.280 120.200 -0.785 0.000 2.072 8 E HA -0.187 4.164 4.350 0.002 0.000 0.191 8 E C 1.918 178.198 176.600 -0.534 0.000 0.985 8 E CA 1.272 56.876 56.400 -1.326 0.000 0.801 8 E CB -0.229 28.439 29.700 -1.719 0.000 0.750 8 E HN 0.458 nan 8.360 nan 0.000 0.452 9 L N 0.858 121.871 121.223 -0.351 0.000 2.012 9 L HA -0.202 4.139 4.340 0.002 0.000 0.210 9 L C 2.279 179.054 176.870 -0.158 0.000 1.073 9 L CA 1.885 56.610 54.840 -0.192 0.000 0.748 9 L CB -0.780 41.175 42.059 -0.172 0.000 0.891 9 L HN 0.312 nan 8.230 nan 0.000 0.431 10 C N -1.164 118.076 119.300 -0.100 0.000 2.425 10 C HA -0.175 4.286 4.460 0.002 0.000 0.277 10 C C 2.571 177.584 174.990 0.038 0.000 1.280 10 C CA 0.839 59.847 59.018 -0.017 0.000 1.744 10 C CB -1.296 26.464 27.740 0.034 0.000 1.989 10 C HN 0.742 nan 8.230 nan 0.000 0.491 11 Y N 2.782 123.053 120.300 -0.048 0.000 2.128 11 Y HA -0.180 4.370 4.550 0.001 0.000 0.284 11 Y C 2.297 178.211 175.900 0.023 0.000 1.154 11 Y CA 1.994 60.124 58.100 0.051 0.000 1.149 11 Y CB -0.574 37.953 38.460 0.112 0.000 0.976 11 Y HN 0.311 nan 8.280 nan 0.000 0.505 12 N N 0.554 119.189 118.700 -0.109 0.000 2.142 12 N HA -0.130 4.611 4.740 0.002 0.000 0.186 12 N C 1.820 177.143 175.510 -0.312 0.000 1.023 12 N CA 1.743 54.705 53.050 -0.147 0.000 0.852 12 N CB -0.651 37.855 38.487 0.030 0.000 0.998 12 N HN 0.562 nan 8.380 nan 0.000 0.424 13 L N -0.535 120.353 121.223 -0.558 0.000 2.156 13 L HA 0.127 4.468 4.340 0.002 0.000 0.208 13 L C 1.925 178.764 176.870 -0.051 0.000 1.095 13 L CA 1.533 55.940 54.840 -0.721 0.000 0.770 13 L CB -1.412 40.149 42.059 -0.830 0.000 0.914 13 L HN -0.124 nan 8.230 nan 0.000 0.439 14 T N -0.131 114.441 114.554 0.030 0.000 2.737 14 T HA -0.104 4.247 4.350 0.002 0.000 0.265 14 T C 1.981 176.757 174.700 0.126 0.000 1.038 14 T CA 1.707 63.945 62.100 0.230 0.000 1.144 14 T CB -0.362 68.620 68.868 0.189 0.000 0.866 14 T HN 0.504 nan 8.240 nan 0.000 0.434 15 S N 1.264 116.906 115.700 -0.097 0.000 2.382 15 S HA -0.123 4.348 4.470 0.002 0.000 0.228 15 S C 2.351 176.981 174.600 0.051 0.000 1.027 15 S CA 1.198 59.340 58.200 -0.096 0.000 0.991 15 S CB -0.515 62.507 63.200 -0.297 0.000 0.823 15 S HN 0.487 nan 8.310 nan 0.000 0.469 16 S N 0.209 115.976 115.700 0.112 0.000 2.356 16 S HA -0.164 4.307 4.470 0.002 0.000 0.223 16 S C 1.677 176.390 174.600 0.189 0.000 1.032 16 S CA 1.172 59.517 58.200 0.243 0.000 1.005 16 S CB -0.548 62.922 63.200 0.449 0.000 0.867 16 S HN 0.612 nan 8.310 nan 0.000 0.449 17 Y N 1.645 121.986 120.300 0.067 0.000 2.165 17 Y HA -0.057 4.494 4.550 0.002 0.000 0.286 17 Y C 1.981 177.847 175.900 -0.057 0.000 1.155 17 Y CA 1.817 59.832 58.100 -0.141 0.000 1.164 17 Y CB -0.238 38.272 38.460 0.084 0.000 0.978 17 Y HN 0.248 nan 8.280 nan 0.000 0.513 18 L N -0.224 121.121 121.223 0.203 0.000 2.275 18 L HA -0.226 4.115 4.340 0.002 0.000 0.215 18 L C 1.764 178.640 176.870 0.009 0.000 1.119 18 L CA 1.270 56.177 54.840 0.112 0.000 0.790 18 L CB -0.386 41.736 42.059 0.106 0.000 0.919 18 L HN 0.326 nan 8.230 nan 0.000 0.443 19 Q N -0.296 119.505 119.800 0.002 0.000 2.360 19 Q HA 0.185 4.526 4.340 0.002 0.000 0.202 19 Q C 0.261 176.224 176.000 -0.061 0.000 0.915 19 Q CA -0.144 55.654 55.803 -0.007 0.000 0.943 19 Q CB 0.382 29.145 28.738 0.041 0.000 1.064 19 Q HN 0.460 nan 8.270 nan 0.000 0.511 20 I N 1.486 121.953 120.570 -0.170 0.000 2.648 20 I HA -0.012 4.159 4.170 0.002 0.000 0.284 20 I C 0.272 176.232 176.117 -0.262 0.000 1.153 20 I CA -0.383 60.750 61.300 -0.278 0.000 1.426 20 I CB 0.724 38.370 38.000 -0.589 0.000 1.381 20 I HN 0.055 nan 8.210 nan 0.000 0.571 21 A N 6.226 128.897 122.820 -0.250 0.000 2.310 21 A HA 0.728 5.049 4.320 0.002 0.000 0.300 21 A C -0.044 177.374 177.584 -0.276 0.000 1.269 21 A CA -0.168 51.748 52.037 -0.201 0.000 0.909 21 A CB 0.061 18.981 19.000 -0.134 0.000 1.144 21 A HN 0.841 nan 8.150 nan 0.000 0.540 22 A N 3.081 125.768 122.820 -0.221 0.000 2.549 22 A HA 0.660 4.981 4.320 0.002 0.000 0.297 22 A C -0.364 177.134 177.584 -0.144 0.000 1.061 22 A CA -0.766 51.137 52.037 -0.223 0.000 0.690 22 A CB 0.787 19.630 19.000 -0.260 0.000 1.287 22 A HN 0.913 nan 8.150 nan 0.000 0.402 23 E N 1.047 121.171 120.200 -0.126 0.000 2.383 23 E HA 0.298 4.649 4.350 0.002 0.000 0.264 23 E C 0.831 177.386 176.600 -0.076 0.000 1.050 23 E CA 0.082 56.429 56.400 -0.088 0.000 0.896 23 E CB 0.686 30.340 29.700 -0.076 0.000 0.982 23 E HN 0.628 nan 8.360 nan 0.000 0.424 24 S N 2.089 117.754 115.700 -0.059 0.000 2.402 24 S HA -0.242 4.229 4.470 0.002 0.000 0.233 24 S C 1.001 175.574 174.600 -0.045 0.000 1.030 24 S CA 1.530 59.701 58.200 -0.050 0.000 1.003 24 S CB -0.464 62.712 63.200 -0.040 0.000 0.813 24 S HN 0.777 nan 8.310 nan 0.000 0.477 25 D N 1.749 122.122 120.400 -0.044 0.000 2.342 25 D HA 0.147 4.788 4.640 0.002 0.000 0.221 25 D C 0.585 176.862 176.300 -0.038 0.000 1.101 25 D CA 0.026 54.004 54.000 -0.037 0.000 0.837 25 D CB -0.369 40.413 40.800 -0.031 0.000 0.938 25 D HN 0.479 nan 8.370 nan 0.000 0.508 26 S N -0.672 114.998 115.700 -0.049 0.000 2.632 26 S HA 0.326 4.797 4.470 0.002 0.000 0.267 26 S C 1.499 176.085 174.600 -0.022 0.000 1.276 26 S CA -0.846 57.324 58.200 -0.050 0.000 0.998 26 S CB 1.080 64.229 63.200 -0.085 0.000 0.953 26 S HN 0.061 nan 8.310 nan 0.000 0.547 27 I N 0.782 121.355 120.570 0.005 0.000 2.163 27 I HA -0.197 3.974 4.170 0.002 0.000 0.243 27 I C 2.173 178.348 176.117 0.096 0.000 1.085 27 I CA 1.477 62.820 61.300 0.073 0.000 1.347 27 I CB -0.451 37.636 38.000 0.146 0.000 1.044 27 I HN 0.666 nan 8.210 nan 0.000 0.408 28 I N 0.757 121.366 120.570 0.065 0.000 2.179 28 I HA -0.297 3.874 4.170 0.002 0.000 0.242 28 I C 2.825 178.959 176.117 0.027 0.000 1.088 28 I CA 1.428 62.763 61.300 0.059 0.000 1.357 28 I CB -0.511 37.381 38.000 -0.182 0.000 1.051 28 I HN 0.204 nan 8.210 nan 0.000 0.409 29 A N -0.008 122.785 122.820 -0.044 0.000 1.902 29 A HA -0.279 4.042 4.320 0.002 0.000 0.217 29 A C 2.325 179.888 177.584 -0.035 0.000 1.181 29 A CA 1.723 53.730 52.037 -0.049 0.000 0.623 29 A CB -0.727 18.233 19.000 -0.067 0.000 0.818 29 A HN 0.507 nan 8.150 nan 0.000 0.443 30 Q N -0.712 119.065 119.800 -0.037 0.000 2.124 30 Q HA -0.164 4.177 4.340 0.002 0.000 0.202 30 Q C 1.901 177.814 176.000 -0.145 0.000 0.977 30 Q CA 2.012 57.773 55.803 -0.071 0.000 0.850 30 Q CB -0.237 28.469 28.738 -0.053 0.000 0.901 30 Q HN 0.623 nan 8.270 nan 0.000 0.429 31 T N 0.863 115.354 114.554 -0.105 0.000 2.821 31 T HA -0.135 4.216 4.350 0.002 0.000 0.267 31 T C 1.655 176.226 174.700 -0.214 0.000 1.046 31 T CA 1.327 63.270 62.100 -0.262 0.000 1.139 31 T CB -0.100 68.759 68.868 -0.015 0.000 0.871 31 T HN 0.408 nan 8.240 nan 0.000 0.454 32 Q N 0.728 120.552 119.800 0.040 0.000 2.084 32 Q HA -0.061 4.280 4.340 0.002 0.000 0.202 32 Q C 2.633 178.609 176.000 -0.040 0.000 0.978 32 Q CA 1.156 56.998 55.803 0.065 0.000 0.844 32 Q CB -0.181 28.605 28.738 0.079 0.000 0.898 32 Q HN 0.468 nan 8.270 nan 0.000 0.426 33 R N 0.381 120.834 120.500 -0.079 0.000 2.083 33 R HA -0.131 4.210 4.340 0.002 0.000 0.237 33 R C 2.339 178.567 176.300 -0.120 0.000 1.137 33 R CA 1.259 57.306 56.100 -0.088 0.000 0.951 33 R CB -0.486 29.763 30.300 -0.086 0.000 0.851 33 R HN 0.223 nan 8.270 nan 0.000 0.434 34 A N 1.322 123.991 122.820 -0.251 0.000 1.902 34 A HA -0.150 4.171 4.320 0.002 0.000 0.217 34 A C 2.184 179.740 177.584 -0.046 0.000 1.181 34 A CA 1.258 53.103 52.037 -0.321 0.000 0.623 34 A CB -0.490 17.756 19.000 -1.256 0.000 0.818 34 A HN 0.181 nan 8.150 nan 0.000 0.443 35 I N 0.243 120.739 120.570 -0.123 0.000 2.163 35 I HA -0.295 3.876 4.170 0.002 0.000 0.243 35 I C 2.170 178.350 176.117 0.104 0.000 1.085 35 I CA 1.356 62.715 61.300 0.099 0.000 1.347 35 I CB -0.431 37.551 38.000 -0.030 0.000 1.044 35 I HN 0.302 nan 8.210 nan 0.000 0.408 36 N N 0.193 118.919 118.700 0.043 0.000 2.166 36 N HA -0.131 4.610 4.740 0.002 0.000 0.186 36 N C 1.874 177.403 175.510 0.031 0.000 1.019 36 N CA 1.780 54.852 53.050 0.037 0.000 0.856 36 N CB -0.589 37.905 38.487 0.011 0.000 0.993 36 N HN 0.336 nan 8.380 nan 0.000 0.426 37 T N 0.546 115.105 114.554 0.008 0.000 2.708 37 T HA -0.094 4.257 4.350 0.002 0.000 0.266 37 T C 1.932 176.664 174.700 0.053 0.000 1.037 37 T CA 1.676 63.733 62.100 -0.073 0.000 1.146 37 T CB -0.577 68.056 68.868 -0.391 0.000 0.865 37 T HN 0.291 nan 8.240 nan 0.000 0.435 38 T N 1.953 116.671 114.554 0.274 0.000 2.684 38 T HA -0.091 4.260 4.350 0.002 0.000 0.267 38 T C 2.031 176.794 174.700 0.106 0.000 1.036 38 T CA 1.174 63.436 62.100 0.270 0.000 1.148 38 T CB -0.211 68.860 68.868 0.338 0.000 0.863 38 T HN 0.408 nan 8.240 nan 0.000 0.436 39 K N 0.800 121.254 120.400 0.090 0.000 2.063 39 K HA -0.075 4.246 4.320 0.002 0.000 0.208 39 K C 2.767 179.372 176.600 0.007 0.000 1.048 39 K CA 1.333 57.649 56.287 0.048 0.000 0.928 39 K CB -0.271 32.277 32.500 0.079 0.000 0.713 39 K HN 0.181 nan 8.250 nan 0.000 0.442 40 S N 0.992 116.700 115.700 0.014 0.000 2.356 40 S HA -0.106 4.365 4.470 0.002 0.000 0.223 40 S C 1.939 176.521 174.600 -0.029 0.000 1.032 40 S CA 0.971 59.169 58.200 -0.005 0.000 1.005 40 S CB -0.194 63.002 63.200 -0.007 0.000 0.867 40 S HN 0.190 nan 8.310 nan 0.000 0.449 41 I N 1.213 121.770 120.570 -0.021 0.000 2.208 41 I HA -0.206 3.965 4.170 0.002 0.000 0.245 41 I C 2.228 178.289 176.117 -0.094 0.000 1.097 41 I CA 1.178 62.463 61.300 -0.025 0.000 1.363 41 I CB -0.269 37.741 38.000 0.017 0.000 1.051 41 I HN 0.324 nan 8.210 nan 0.000 0.413 42 L N -0.131 120.987 121.223 -0.175 0.000 2.049 42 L HA -0.148 4.193 4.340 0.002 0.000 0.203 42 L C 2.468 178.941 176.870 -0.660 0.000 1.074 42 L CA 1.416 55.972 54.840 -0.473 0.000 0.749 42 L CB -0.340 41.413 42.059 -0.511 0.000 0.907 42 L HN 0.157 nan 8.230 nan 0.000 0.439 43 I N 0.010 120.378 120.570 -0.337 0.000 2.286 43 I HA -0.229 3.942 4.170 0.002 0.000 0.245 43 I C 1.943 178.060 176.117 0.001 0.000 1.104 43 I CA 1.049 62.288 61.300 -0.101 0.000 1.397 43 I CB -0.193 37.845 38.000 0.064 0.000 1.072 43 I HN 0.355 nan 8.210 nan 0.000 0.417 44 N N 0.092 118.777 118.700 -0.025 0.000 2.432 44 N HA -0.022 4.719 4.740 0.002 0.000 0.174 44 N C 1.392 176.893 175.510 -0.015 0.000 1.037 44 N CA 0.788 53.839 53.050 0.001 0.000 0.892 44 N CB 0.149 38.637 38.487 0.002 0.000 1.049 44 N HN 0.449 nan 8.380 nan 0.000 0.442 45 E N -0.400 119.779 120.200 -0.034 0.000 2.372 45 E HA 0.136 4.487 4.350 0.002 0.000 0.201 45 E C 0.919 177.520 176.600 0.002 0.000 0.938 45 E CA 0.560 56.948 56.400 -0.020 0.000 0.944 45 E CB 0.399 30.101 29.700 0.004 0.000 0.937 45 E HN 0.134 nan 8.360 nan 0.000 0.495 46 T N 0.728 115.278 114.554 -0.007 0.000 2.990 46 T HA 0.022 4.373 4.350 0.002 0.000 0.237 46 T C 1.402 176.240 174.700 0.230 0.000 1.009 46 T CA 0.327 62.515 62.100 0.146 0.000 1.195 46 T CB -0.256 68.635 68.868 0.040 0.000 0.885 46 T HN -0.021 nan 8.240 nan 0.000 0.424 47 F N 1.728 121.700 119.950 0.036 0.000 2.161 47 F HA 0.073 4.601 4.527 0.001 0.000 0.300 47 F C -0.651 175.130 175.800 -0.032 0.000 1.089 47 F CA 0.004 57.956 58.000 -0.080 0.000 1.282 47 F CB -2.326 36.483 39.000 -0.318 0.000 1.010 47 F HN 0.215 nan 8.300 nan 0.000 0.485 48 P HA -0.165 nan 4.420 nan 0.000 0.216 48 P C 1.361 178.592 177.300 -0.115 0.000 1.150 48 P CA 1.891 65.016 63.100 0.042 0.000 0.837 48 P CB -0.041 31.657 31.700 -0.003 0.000 0.786 49 K N -2.349 117.882 120.400 -0.282 0.000 2.067 49 K HA 0.002 4.324 4.320 0.002 0.000 0.203 49 K C 0.563 176.707 176.600 -0.761 0.000 1.048 49 K CA 0.745 56.579 56.287 -0.755 0.000 0.954 49 K CB 0.031 31.628 32.500 -1.504 0.000 0.737 49 K HN 0.173 nan 8.250 nan 0.000 0.444 50 W N 1.414 122.737 121.300 0.038 0.000 2.656 50 W HA 0.294 4.955 4.660 0.002 0.000 0.327 50 W C -0.192 176.362 176.519 0.058 0.000 1.041 50 W CA -1.296 56.080 57.345 0.053 0.000 1.229 50 W CB 1.289 30.788 29.460 0.065 0.000 1.397 50 W HN -0.094 nan 8.180 nan 0.000 0.479 51 S N 4.385 120.199 115.700 0.190 0.000 2.510 51 S HA 0.153 4.624 4.470 0.002 0.000 0.279 51 S C -0.951 173.644 174.600 -0.009 0.000 1.284 51 S CA -0.902 57.323 58.200 0.041 0.000 1.059 51 S CB 0.859 64.081 63.200 0.036 0.000 0.901 51 S HN 0.249 nan 8.310 nan 0.000 0.491 52 P HA 0.105 nan 4.420 nan 0.000 0.249 52 P C 0.606 177.822 177.300 -0.140 0.000 1.241 52 P CA 0.337 63.293 63.100 -0.239 0.000 0.781 52 P CB 0.002 31.188 31.700 -0.856 0.000 1.088 53 L N -0.358 120.798 121.223 -0.112 0.000 2.609 53 L HA 0.174 4.515 4.340 0.002 0.000 0.230 53 L C 1.236 178.093 176.870 -0.021 0.000 1.087 53 L CA 0.370 55.164 54.840 -0.077 0.000 0.874 53 L CB -0.302 41.706 42.059 -0.084 0.000 1.114 53 L HN 0.039 nan 8.230 nan 0.000 0.488 54 N N -0.307 118.398 118.700 0.008 0.000 2.282 54 N HA 0.153 4.894 4.740 0.002 0.000 0.240 54 N C 1.035 176.573 175.510 0.047 0.000 1.182 54 N CA 0.368 53.435 53.050 0.028 0.000 0.874 54 N CB 0.754 39.261 38.487 0.033 0.000 1.126 54 N HN 0.129 nan 8.380 nan 0.000 0.516 55 G N 0.452 109.280 108.800 0.046 0.000 2.184 55 G HA2 -0.370 3.591 3.960 0.002 0.000 0.264 55 G HA3 -0.370 3.591 3.960 0.002 0.000 0.264 55 G C 0.729 175.666 174.900 0.063 0.000 0.975 55 G CA 0.518 45.645 45.100 0.045 0.000 0.642 55 G HN 0.448 nan 8.290 nan 0.000 0.536 56 E N -0.474 119.782 120.200 0.093 0.000 2.160 56 E HA 0.008 4.359 4.350 0.002 0.000 0.195 56 E C 1.101 177.761 176.600 0.099 0.000 0.991 56 E CA 0.813 57.291 56.400 0.129 0.000 0.810 56 E CB 0.041 29.867 29.700 0.210 0.000 0.742 56 E HN 0.690 nan 8.360 nan 0.000 0.466 57 I N 0.590 121.222 120.570 0.104 0.000 2.377 57 I HA 0.164 4.335 4.170 0.002 0.000 0.293 57 I C -0.129 176.018 176.117 0.051 0.000 0.987 57 I CA -0.451 60.896 61.300 0.079 0.000 1.185 57 I CB 1.958 40.080 38.000 0.203 0.000 1.341 57 I HN -0.169 nan 8.210 nan 0.000 0.455 58 S N 5.064 120.767 115.700 0.005 0.000 2.578 58 S HA 0.531 5.002 4.470 0.002 0.000 0.301 58 S C -0.855 173.715 174.600 -0.050 0.000 1.091 58 S CA -0.462 57.745 58.200 0.011 0.000 1.032 58 S CB 1.521 64.778 63.200 0.095 0.000 1.064 58 S HN 0.399 nan 8.310 nan 0.000 0.508 59 F N 2.462 122.309 119.950 -0.171 0.000 2.385 59 F HA 0.402 4.930 4.527 0.001 0.000 0.360 59 F C 0.496 176.249 175.800 -0.079 0.000 1.122 59 F CA -0.298 57.581 58.000 -0.200 0.000 1.090 59 F CB 0.929 39.755 39.000 -0.289 0.000 1.150 59 F HN 0.439 nan 8.300 nan 0.000 0.472 60 S N 6.243 121.800 115.700 -0.238 0.000 2.481 60 S HA 0.219 4.690 4.470 0.002 0.000 0.276 60 S C -1.271 173.450 174.600 0.202 0.000 1.247 60 S CA 0.002 58.209 58.200 0.011 0.000 1.053 60 S CB -0.172 63.007 63.200 -0.035 0.000 0.925 60 S HN 0.593 nan 8.310 nan 0.000 0.491 61 Y N 5.107 125.543 120.300 0.226 0.000 2.421 61 Y HA 0.465 5.016 4.550 0.002 0.000 0.339 61 Y C 0.033 176.071 175.900 0.231 0.000 0.996 61 Y CA -0.833 57.427 58.100 0.266 0.000 1.046 61 Y CB 1.221 39.844 38.460 0.271 0.000 1.226 61 Y HN 0.729 nan 8.280 nan 0.000 0.445 62 N N 2.587 121.143 118.700 -0.242 0.000 2.305 62 N HA 0.223 4.964 4.740 0.002 0.000 0.248 62 N C 0.858 176.102 175.510 -0.443 0.000 1.290 62 N CA 0.225 53.145 53.050 -0.217 0.000 0.873 62 N CB 0.764 39.376 38.487 0.209 0.000 1.261 62 N HN 1.034 nan 8.380 nan 0.000 0.504 63 G N -0.828 107.410 108.800 -0.937 0.000 2.189 63 G HA2 -0.219 3.742 3.960 0.002 0.000 0.267 63 G HA3 -0.219 3.742 3.960 0.002 0.000 0.267 63 G C 0.468 175.347 174.900 -0.035 0.000 0.975 63 G CA 0.240 45.127 45.100 -0.356 0.000 0.644 63 G HN 0.810 nan 8.290 nan 0.000 0.537 64 G N -0.174 108.566 108.800 -0.099 0.000 2.572 64 G HA2 0.521 4.482 3.960 0.002 0.000 0.261 64 G HA3 0.521 4.482 3.960 0.002 0.000 0.261 64 G C 1.055 176.014 174.900 0.098 0.000 1.197 64 G CA 0.438 45.574 45.100 0.060 0.000 0.870 64 G HN 0.827 nan 8.290 nan 0.000 0.548 65 K N -0.377 120.112 120.400 0.148 0.000 2.160 65 K HA -0.153 4.168 4.320 0.002 0.000 0.206 65 K C 1.019 177.551 176.600 -0.114 0.000 1.047 65 K CA 1.910 58.160 56.287 -0.062 0.000 0.930 65 K CB -0.072 32.156 32.500 -0.455 0.000 0.720 65 K HN 0.416 nan 8.250 nan 0.000 0.450 66 D N 1.558 121.889 120.400 -0.116 0.000 2.091 66 D HA -0.111 4.530 4.640 0.002 0.000 0.199 66 D C 2.433 178.668 176.300 -0.110 0.000 0.980 66 D CA 1.688 55.589 54.000 -0.164 0.000 0.831 66 D CB -0.512 40.199 40.800 -0.150 0.000 0.987 66 D HN 0.551 nan 8.370 nan 0.000 0.460 67 C N 0.717 120.004 119.300 -0.022 0.000 2.422 67 C HA -0.045 4.417 4.460 0.002 0.000 0.279 67 C C 2.608 177.754 174.990 0.260 0.000 1.305 67 C CA 0.508 59.604 59.018 0.130 0.000 1.757 67 C CB -1.210 26.616 27.740 0.144 0.000 1.962 67 C HN 0.258 nan 8.230 nan 0.000 0.499 68 Q N 0.947 120.850 119.800 0.172 0.000 2.046 68 Q HA -0.118 4.223 4.340 0.002 0.000 0.200 68 Q C 2.405 178.462 176.000 0.096 0.000 0.975 68 Q CA 2.251 58.193 55.803 0.232 0.000 0.836 68 Q CB -0.098 28.820 28.738 0.299 0.000 0.896 68 Q HN 0.616 nan 8.270 nan 0.000 0.428 69 V N 1.194 121.119 119.914 0.017 0.000 2.287 69 V HA -0.280 3.841 4.120 0.002 0.000 0.248 69 V C 2.354 178.367 176.094 -0.136 0.000 1.053 69 V CA 1.693 63.962 62.300 -0.051 0.000 1.027 69 V CB -0.632 31.030 31.823 -0.269 0.000 0.646 69 V HN 0.435 nan 8.190 nan 0.000 0.447 70 L N -0.497 120.645 121.223 -0.135 0.000 2.083 70 L HA -0.138 4.203 4.340 0.002 0.000 0.209 70 L C 2.149 179.149 176.870 0.217 0.000 1.083 70 L CA 1.835 56.666 54.840 -0.015 0.000 0.752 70 L CB -0.713 41.351 42.059 0.009 0.000 0.899 70 L HN 0.313 nan 8.230 nan 0.000 0.433 71 L N -1.024 120.301 121.223 0.170 0.000 2.046 71 L HA -0.181 4.160 4.340 0.002 0.000 0.208 71 L C 2.303 179.069 176.870 -0.174 0.000 1.077 71 L CA 1.743 56.419 54.840 -0.273 0.000 0.747 71 L CB -0.567 41.135 42.059 -0.596 0.000 0.896 71 L HN 0.273 nan 8.230 nan 0.000 0.432 72 L N -1.321 119.841 121.223 -0.101 0.000 2.012 72 L HA -0.257 4.084 4.340 0.002 0.000 0.210 72 L C 2.535 179.469 176.870 0.106 0.000 1.073 72 L CA 1.453 56.291 54.840 -0.004 0.000 0.748 72 L CB -0.688 41.462 42.059 0.152 0.000 0.891 72 L HN 0.315 nan 8.230 nan 0.000 0.431 73 L N -1.698 119.582 121.223 0.094 0.000 2.056 73 L HA -0.252 4.089 4.340 0.002 0.000 0.207 73 L C 2.627 179.600 176.870 0.172 0.000 1.078 73 L CA 1.292 56.181 54.840 0.081 0.000 0.749 73 L CB -0.658 41.367 42.059 -0.057 0.000 0.901 73 L HN 0.165 nan 8.230 nan 0.000 0.433 74 Y N 0.710 121.071 120.300 0.102 0.000 2.181 74 Y HA -0.246 4.305 4.550 0.002 0.000 0.288 74 Y C 2.380 178.406 175.900 0.210 0.000 1.146 74 Y CA 1.524 59.742 58.100 0.196 0.000 1.164 74 Y CB -0.045 38.582 38.460 0.278 0.000 0.982 74 Y HN 0.003 nan 8.280 nan 0.000 0.515 75 L N -1.214 120.166 121.223 0.261 0.000 2.046 75 L HA -0.236 4.105 4.340 0.002 0.000 0.208 75 L C 2.797 179.815 176.870 0.245 0.000 1.077 75 L CA 1.522 56.480 54.840 0.196 0.000 0.747 75 L CB -0.952 41.137 42.059 0.051 0.000 0.896 75 L HN 0.205 nan 8.230 nan 0.000 0.432 76 S N -0.548 115.296 115.700 0.240 0.000 2.365 76 S HA -0.252 4.219 4.470 0.002 0.000 0.225 76 S C 2.117 176.976 174.600 0.432 0.000 1.039 76 S CA 1.896 60.309 58.200 0.355 0.000 1.033 76 S CB -0.365 63.001 63.200 0.276 0.000 0.887 76 S HN 0.534 nan 8.310 nan 0.000 0.447 77 C N 0.987 120.471 119.300 0.306 0.000 2.450 77 C HA 0.177 4.638 4.460 0.002 0.000 0.279 77 C C 2.536 177.785 174.990 0.431 0.000 1.335 77 C CA 0.190 59.401 59.018 0.322 0.000 1.749 77 C CB -1.544 26.288 27.740 0.154 0.000 1.963 77 C HN 0.583 nan 8.230 nan 0.000 0.501 78 L N -0.275 121.137 121.223 0.315 0.000 2.017 78 L HA -0.200 4.141 4.340 0.002 0.000 0.208 78 L C 2.690 179.857 176.870 0.495 0.000 1.073 78 L CA 1.816 56.813 54.840 0.261 0.000 0.745 78 L CB -0.572 41.639 42.059 0.253 0.000 0.894 78 L HN 0.656 nan 8.230 nan 0.000 0.432 79 W N 1.146 122.656 121.300 0.349 0.000 2.358 79 W HA -0.256 4.404 4.660 0.001 0.000 0.303 79 W C 2.262 178.900 176.519 0.198 0.000 1.208 79 W CA 1.935 59.484 57.345 0.341 0.000 1.274 79 W CB -0.029 29.534 29.460 0.172 0.000 1.138 79 W HN 0.291 nan 8.180 nan 0.000 0.515 80 E N -0.570 119.779 120.200 0.247 0.000 2.077 80 E HA -0.317 4.034 4.350 0.002 0.000 0.193 80 E C 2.134 178.779 176.600 0.074 0.000 0.989 80 E CA 1.710 58.154 56.400 0.073 0.000 0.800 80 E CB -0.836 29.028 29.700 0.274 0.000 0.746 80 E HN 0.302 nan 8.360 nan 0.000 0.452 81 Y N -0.051 120.303 120.300 0.090 0.000 2.128 81 Y HA -0.340 4.211 4.550 0.002 0.000 0.284 81 Y C 2.136 177.999 175.900 -0.062 0.000 1.154 81 Y CA 2.231 60.360 58.100 0.047 0.000 1.149 81 Y CB -0.583 37.918 38.460 0.068 0.000 0.976 81 Y HN 0.246 nan 8.280 nan 0.000 0.505 82 Y N 0.193 120.422 120.300 -0.117 0.000 2.145 82 Y HA -0.261 4.291 4.550 0.002 0.000 0.286 82 Y C 2.112 177.782 175.900 -0.384 0.000 1.145 82 Y CA 1.744 59.664 58.100 -0.300 0.000 1.148 82 Y CB -0.704 37.595 38.460 -0.269 0.000 0.981 82 Y HN 0.118 nan 8.280 nan 0.000 0.507 83 I N -0.311 119.783 120.570 -0.794 0.000 2.127 83 I HA -0.266 3.905 4.170 0.002 0.000 0.241 83 I C 2.437 178.269 176.117 -0.475 0.000 1.075 83 I CA 1.473 62.305 61.300 -0.781 0.000 1.334 83 I CB -1.484 36.145 38.000 -0.618 0.000 1.040 83 I HN 0.215 nan 8.210 nan 0.000 0.405 84 V N 0.960 120.671 119.914 -0.338 0.000 2.323 84 V HA -0.209 3.912 4.120 0.002 0.000 0.244 84 V C 2.427 178.356 176.094 -0.276 0.000 1.041 84 V CA 1.949 64.106 62.300 -0.238 0.000 1.025 84 V CB -0.621 31.114 31.823 -0.146 0.000 0.656 84 V HN 0.343 nan 8.190 nan 0.000 0.451 85 K N -0.393 119.766 120.400 -0.401 0.000 2.308 85 K HA 0.190 4.512 4.320 0.002 0.000 0.197 85 K C 1.567 177.961 176.600 -0.342 0.000 1.049 85 K CA 1.153 57.188 56.287 -0.419 0.000 0.991 85 K CB 0.154 32.234 32.500 -0.700 0.000 0.836 85 K HN 0.398 nan 8.250 nan 0.000 0.500 86 L N -0.041 120.967 121.223 -0.358 0.000 2.685 86 L HA 0.203 4.544 4.340 0.002 0.000 0.235 86 L C 2.026 178.819 176.870 -0.129 0.000 1.070 86 L CA 0.513 55.224 54.840 -0.214 0.000 0.888 86 L CB 0.064 42.060 42.059 -0.104 0.000 1.203 86 L HN 0.155 nan 8.230 nan 0.000 0.499 87 S N -0.882 114.586 115.700 -0.386 0.000 2.355 87 S HA -0.064 4.407 4.470 0.002 0.000 0.222 87 S C 1.068 175.718 174.600 0.084 0.000 1.031 87 S CA 0.456 58.489 58.200 -0.278 0.000 0.993 87 S CB -0.324 62.478 63.200 -0.664 0.000 0.859 87 S HN 0.264 nan 8.310 nan 0.000 0.453 88 Q N 2.526 122.332 119.800 0.010 0.000 2.337 88 Q HA 0.328 4.669 4.340 0.002 0.000 0.270 88 Q C 0.474 176.445 176.000 -0.049 0.000 1.002 88 Q CA 0.105 55.865 55.803 -0.070 0.000 0.888 88 Q CB 1.259 29.941 28.738 -0.093 0.000 1.222 88 Q HN 0.692 nan 8.270 nan 0.000 0.400 89 S N 1.503 117.073 115.700 -0.216 0.000 2.738 89 S HA 0.164 4.635 4.470 0.002 0.000 0.284 89 S C 0.784 175.312 174.600 -0.121 0.000 1.146 89 S CA -0.557 57.582 58.200 -0.100 0.000 0.997 89 S CB 0.801 63.892 63.200 -0.181 0.000 1.081 89 S HN 0.444 nan 8.310 nan 0.000 0.553 90 Q N -0.560 119.160 119.800 -0.134 0.000 2.364 90 Q HA 0.248 4.589 4.340 0.002 0.000 0.209 90 Q C -0.820 174.878 176.000 -0.503 0.000 0.977 90 Q CA 1.088 56.679 55.803 -0.353 0.000 0.885 90 Q CB -0.466 27.966 28.738 -0.511 0.000 0.941 90 Q HN 0.630 nan 8.270 nan 0.000 0.464 91 F N 0.296 120.153 119.950 -0.155 0.000 2.458 91 F HA 0.203 4.731 4.527 0.002 0.000 0.336 91 F C 0.242 175.904 175.800 -0.231 0.000 1.114 91 F CA -2.059 55.844 58.000 -0.161 0.000 0.987 91 F CB 0.965 39.880 39.000 -0.142 0.000 1.130 91 F HN -0.222 nan 8.300 nan 0.000 0.458 92 D N 2.087 122.487 120.400 -0.001 0.000 2.658 92 D HA 0.207 4.848 4.640 0.002 0.000 0.230 92 D C 1.170 177.417 176.300 -0.089 0.000 1.118 92 D CA 2.064 56.027 54.000 -0.062 0.000 0.848 92 D CB 0.504 41.301 40.800 -0.006 0.000 1.160 92 D HN 0.863 nan 8.370 nan 0.000 0.497 93 G N 3.178 111.863 108.800 -0.192 0.000 2.179 93 G HA2 -0.232 3.729 3.960 0.002 0.000 0.260 93 G HA3 -0.232 3.729 3.960 0.002 0.000 0.260 93 G C 0.056 174.852 174.900 -0.174 0.000 0.977 93 G CA 0.280 45.326 45.100 -0.090 0.000 0.641 93 G HN 0.537 nan 8.290 nan 0.000 0.533 94 K N -0.162 119.978 120.400 -0.434 0.000 2.376 94 K HA 0.723 5.044 4.320 0.002 0.000 0.257 94 K C -0.805 175.415 176.600 -0.633 0.000 0.939 94 K CA -0.483 55.597 56.287 -0.344 0.000 0.809 94 K CB 1.398 33.784 32.500 -0.190 0.000 1.121 94 K HN 0.109 nan 8.250 nan 0.000 0.425 95 F N 0.848 120.711 119.950 -0.145 0.000 2.598 95 F HA 0.387 4.915 4.527 0.001 0.000 0.327 95 F C 0.817 176.480 175.800 -0.227 0.000 1.057 95 F CA -0.848 57.054 58.000 -0.163 0.000 0.957 95 F CB 1.352 40.325 39.000 -0.044 0.000 1.278 95 F HN 0.309 nan 8.300 nan 0.000 0.484 96 H N 0.860 120.075 119.070 0.241 0.000 2.457 96 H HA 0.350 4.907 4.556 0.002 0.000 0.335 96 H C -0.200 175.308 175.328 0.301 0.000 1.115 96 H CA -0.797 55.369 56.048 0.198 0.000 1.219 96 H CB 1.459 31.297 29.762 0.126 0.000 1.471 96 H HN 0.589 nan 8.280 nan 0.000 0.491 97 R N 1.597 122.301 120.500 0.340 0.000 2.738 97 R HA 0.047 4.388 4.340 0.002 0.000 0.268 97 R C -0.291 176.099 176.300 0.150 0.000 1.062 97 R CA -0.467 55.791 56.100 0.264 0.000 1.158 97 R CB 0.299 30.704 30.300 0.175 0.000 1.046 97 R HN 0.369 nan 8.270 nan 0.000 0.493 98 F N 3.687 123.445 119.950 -0.320 0.000 2.571 98 F HA 0.041 4.569 4.527 0.001 0.000 0.390 98 F C -1.253 174.419 175.800 -0.212 0.000 1.043 98 F CA -1.520 56.077 58.000 -0.671 0.000 1.164 98 F CB 0.771 39.442 39.000 -0.547 0.000 1.049 98 F HN 0.566 nan 8.300 nan 0.000 0.552 99 P HA -0.088 nan 4.420 nan 0.000 0.220 99 P C 0.014 177.230 177.300 -0.140 0.000 1.152 99 P CA 0.715 63.681 63.100 -0.224 0.000 0.812 99 P CB 0.333 31.890 31.700 -0.239 0.000 0.792 100 L N 1.080 122.167 121.223 -0.225 0.000 2.307 100 L HA 0.298 4.639 4.340 0.002 0.000 0.282 100 L C 1.307 178.315 176.870 0.229 0.000 1.051 100 L CA 0.272 55.120 54.840 0.013 0.000 0.804 100 L CB 1.277 43.326 42.059 -0.017 0.000 1.197 100 L HN -0.109 nan 8.230 nan 0.000 0.431 101 T N -0.332 114.307 114.554 0.140 0.000 2.971 101 T HA 0.359 4.710 4.350 0.002 0.000 0.252 101 T C 0.503 175.258 174.700 0.091 0.000 1.022 101 T CA -0.086 62.089 62.100 0.125 0.000 0.980 101 T CB 0.195 69.111 68.868 0.080 0.000 1.044 101 T HN 0.364 nan 8.240 nan 0.000 0.501 102 K N 0.714 121.164 120.400 0.084 0.000 2.502 102 K HA 0.546 4.867 4.320 0.002 0.000 0.257 102 K C -1.885 174.750 176.600 0.058 0.000 0.938 102 K CA -0.811 55.509 56.287 0.055 0.000 0.819 102 K CB 2.821 35.343 32.500 0.037 0.000 1.333 102 K HN 0.140 nan 8.250 nan 0.000 0.434 103 L N 3.681 124.923 121.223 0.031 0.000 2.265 103 L HA 0.376 4.717 4.340 0.002 0.000 0.289 103 L C -2.537 174.326 176.870 -0.010 0.000 1.033 103 L CA -1.632 53.221 54.840 0.022 0.000 0.814 103 L CB 1.088 43.137 42.059 -0.016 0.000 1.203 103 L HN 0.268 nan 8.230 nan 0.000 0.423 104 P HA 0.203 nan 4.420 nan 0.000 0.266 104 P C -1.175 176.120 177.300 -0.008 0.000 1.215 104 P CA 0.154 63.229 63.100 -0.041 0.000 0.763 104 P CB 0.639 32.292 31.700 -0.078 0.000 0.806 105 T N 2.273 116.829 114.554 0.002 0.000 2.909 105 T HA 0.518 4.869 4.350 0.002 0.000 0.299 105 T C -1.115 173.621 174.700 0.059 0.000 1.073 105 T CA -0.554 61.579 62.100 0.055 0.000 0.999 105 T CB 1.746 70.620 68.868 0.011 0.000 1.098 105 T HN 0.150 nan 8.240 nan 0.000 0.477 106 V N 3.636 123.570 119.914 0.034 0.000 2.623 106 V HA 0.800 4.921 4.120 0.002 0.000 0.304 106 V C -1.987 174.189 176.094 0.136 0.000 1.054 106 V CA -0.827 61.419 62.300 -0.090 0.000 0.882 106 V CB 1.307 32.619 31.823 -0.852 0.000 1.002 106 V HN 0.800 nan 8.190 nan 0.000 0.424 107 F N 8.367 128.329 119.950 0.021 0.000 2.477 107 F HA 0.689 5.217 4.527 0.002 0.000 0.335 107 F C -0.796 174.965 175.800 -0.065 0.000 1.130 107 F CA -1.412 56.606 58.000 0.029 0.000 0.948 107 F CB 1.538 40.596 39.000 0.096 0.000 1.154 107 F HN 0.353 nan 8.300 nan 0.000 0.439 108 I N 5.431 125.617 120.570 -0.639 0.000 2.291 108 I HA 0.174 4.345 4.170 0.002 0.000 0.292 108 I C 0.099 175.396 176.117 -1.367 0.000 1.064 108 I CA -0.364 60.455 61.300 -0.801 0.000 1.269 108 I CB 0.056 37.772 38.000 -0.474 0.000 1.418 108 I HN 0.509 nan 8.210 nan 0.000 0.485 109 D N 5.925 125.526 120.400 -1.331 0.000 2.283 109 D HA 0.390 5.031 4.640 0.002 0.000 0.248 109 D C -0.650 175.119 176.300 -0.884 0.000 1.072 109 D CA 0.058 53.401 54.000 -1.095 0.000 0.929 109 D CB 0.756 41.224 40.800 -0.553 0.000 1.182 109 D HN 0.460 nan 8.370 nan 0.000 0.433 110 H N -0.562 118.414 119.070 -0.156 0.000 2.928 110 H HA 0.193 4.750 4.556 0.002 0.000 0.371 110 H C 0.116 175.418 175.328 -0.043 0.000 1.186 110 H CA -0.741 55.256 56.048 -0.084 0.000 1.134 110 H CB 1.561 31.288 29.762 -0.058 0.000 1.824 110 H HN 0.294 nan 8.280 nan 0.000 0.554 111 D N -0.218 120.231 120.400 0.082 0.000 2.371 111 D HA -0.133 4.508 4.640 0.002 0.000 0.221 111 D C 0.470 176.774 176.300 0.007 0.000 0.986 111 D CA 0.586 54.602 54.000 0.025 0.000 0.899 111 D CB 0.041 40.844 40.800 0.005 0.000 0.902 111 D HN 0.658 nan 8.370 nan 0.000 0.530 112 D N -0.833 119.574 120.400 0.013 0.000 2.538 112 D HA 0.036 4.677 4.640 0.002 0.000 0.231 112 D C -0.275 175.968 176.300 -0.095 0.000 1.229 112 D CA -0.453 53.509 54.000 -0.062 0.000 0.828 112 D CB -0.688 40.064 40.800 -0.080 0.000 1.035 112 D HN -0.178 nan 8.370 nan 0.000 0.495 113 T N 0.992 115.554 114.554 0.013 0.000 2.901 113 T HA 0.148 4.499 4.350 0.002 0.000 0.301 113 T C 0.191 174.892 174.700 0.002 0.000 1.012 113 T CA -0.172 61.971 62.100 0.071 0.000 1.135 113 T CB 0.186 69.196 68.868 0.236 0.000 0.936 113 T HN -0.037 nan 8.240 nan 0.000 0.539 114 F N 2.602 122.541 119.950 -0.019 0.000 2.608 114 F HA 0.110 4.638 4.527 0.002 0.000 0.380 114 F C 1.649 177.419 175.800 -0.050 0.000 1.083 114 F CA -0.149 57.801 58.000 -0.083 0.000 1.266 114 F CB 0.577 39.463 39.000 -0.191 0.000 1.076 114 F HN 0.508 nan 8.300 nan 0.000 0.574 115 K N 1.611 122.099 120.400 0.146 0.000 2.044 115 K HA -0.188 4.133 4.320 0.002 0.000 0.210 115 K C 1.836 178.479 176.600 0.073 0.000 1.049 115 K CA 2.285 58.624 56.287 0.087 0.000 0.927 115 K CB -0.621 31.911 32.500 0.054 0.000 0.713 115 K HN 0.712 nan 8.250 nan 0.000 0.443 116 T N 1.279 115.861 114.554 0.047 0.000 2.699 116 T HA -0.181 4.170 4.350 0.002 0.000 0.268 116 T C 1.623 176.329 174.700 0.010 0.000 1.036 116 T CA 1.512 63.600 62.100 -0.020 0.000 1.147 116 T CB -0.341 68.434 68.868 -0.154 0.000 0.862 116 T HN 0.158 nan 8.240 nan 0.000 0.446 117 L N 1.326 122.554 121.223 0.007 0.000 2.046 117 L HA -0.052 4.289 4.340 0.002 0.000 0.208 117 L C 2.464 179.367 176.870 0.055 0.000 1.077 117 L CA 1.718 56.576 54.840 0.029 0.000 0.747 117 L CB -0.580 41.496 42.059 0.028 0.000 0.896 117 L HN 0.113 nan 8.230 nan 0.000 0.432 118 E N -0.075 120.165 120.200 0.067 0.000 2.070 118 E HA -0.237 4.114 4.350 0.002 0.000 0.197 118 E C 1.960 178.582 176.600 0.037 0.000 1.004 118 E CA 1.486 57.916 56.400 0.050 0.000 0.805 118 E CB -0.571 29.185 29.700 0.093 0.000 0.744 118 E HN 0.576 nan 8.360 nan 0.000 0.451 119 N N 0.461 119.199 118.700 0.064 0.000 2.120 119 N HA -0.137 4.604 4.740 0.002 0.000 0.188 119 N C 1.674 177.231 175.510 0.078 0.000 1.024 119 N CA 0.675 53.761 53.050 0.060 0.000 0.852 119 N CB -0.639 37.887 38.487 0.065 0.000 1.003 119 N HN 0.122 nan 8.380 nan 0.000 0.424 120 F N 1.552 121.485 119.950 -0.028 0.000 2.134 120 F HA 0.004 4.532 4.527 0.002 0.000 0.299 120 F C 2.059 177.874 175.800 0.024 0.000 1.097 120 F CA 0.912 58.908 58.000 -0.006 0.000 1.264 120 F CB -0.268 38.722 39.000 -0.016 0.000 1.001 120 F HN -0.078 nan 8.300 nan 0.000 0.479 121 I N 0.202 120.758 120.570 -0.024 0.000 2.179 121 I HA -0.286 3.885 4.170 0.002 0.000 0.242 121 I C 2.286 178.354 176.117 -0.081 0.000 1.088 121 I CA 1.657 62.927 61.300 -0.050 0.000 1.357 121 I CB -0.558 37.276 38.000 -0.277 0.000 1.051 121 I HN 0.181 nan 8.210 nan 0.000 0.409 122 E N 0.589 120.743 120.200 -0.076 0.000 2.051 122 E HA -0.266 4.085 4.350 0.002 0.000 0.192 122 E C 2.124 178.655 176.600 -0.115 0.000 0.991 122 E CA 1.410 57.770 56.400 -0.066 0.000 0.799 122 E CB -0.121 29.560 29.700 -0.032 0.000 0.748 122 E HN 0.470 nan 8.360 nan 0.000 0.449 123 E N -0.134 119.980 120.200 -0.145 0.000 2.058 123 E HA -0.168 4.183 4.350 0.002 0.000 0.194 123 E C 2.242 178.663 176.600 -0.299 0.000 0.997 123 E CA 2.017 58.305 56.400 -0.188 0.000 0.801 123 E CB -0.026 29.587 29.700 -0.145 0.000 0.746 123 E HN 0.344 nan 8.360 nan 0.000 0.450 124 T N -2.301 112.001 114.554 -0.421 0.000 3.023 124 T HA 0.029 4.380 4.350 0.002 0.000 0.266 124 T C 2.016 176.537 174.700 -0.299 0.000 1.093 124 T CA 0.858 62.685 62.100 -0.454 0.000 1.129 124 T CB 0.005 68.623 68.868 -0.418 0.000 0.899 124 T HN -0.102 nan 8.240 nan 0.000 0.491 125 S N 1.650 117.219 115.700 -0.219 0.000 2.370 125 S HA 0.055 4.526 4.470 0.002 0.000 0.226 125 S C 1.888 176.398 174.600 -0.151 0.000 1.033 125 S CA 1.145 59.244 58.200 -0.168 0.000 1.011 125 S CB -0.520 62.618 63.200 -0.103 0.000 0.852 125 S HN 0.447 nan 8.310 nan 0.000 0.457 126 L N 0.814 121.940 121.223 -0.162 0.000 2.027 126 L HA -0.069 4.272 4.340 0.002 0.000 0.206 126 L C 2.720 179.469 176.870 -0.202 0.000 1.074 126 L CA 1.293 56.044 54.840 -0.149 0.000 0.745 126 L CB -0.453 41.529 42.059 -0.129 0.000 0.898 126 L HN 0.240 nan 8.230 nan 0.000 0.433 127 R N -0.222 120.081 120.500 -0.328 0.000 2.083 127 R HA -0.204 4.137 4.340 0.002 0.000 0.237 127 R C 1.735 177.780 176.300 -0.425 0.000 1.137 127 R CA 1.828 57.650 56.100 -0.463 0.000 0.951 127 R CB -0.186 29.668 30.300 -0.744 0.000 0.851 127 R HN 0.277 nan 8.270 nan 0.000 0.434 128 Y N 0.364 120.553 120.300 -0.185 0.000 2.470 128 Y HA 0.286 4.837 4.550 0.002 0.000 0.284 128 Y C 0.494 176.291 175.900 -0.171 0.000 1.188 128 Y CA -0.134 57.850 58.100 -0.194 0.000 1.269 128 Y CB 0.357 38.661 38.460 -0.259 0.000 1.094 128 Y HN -0.026 nan 8.280 nan 0.000 0.518 129 S N 0.800 116.475 115.700 -0.040 0.000 3.631 129 S HA -0.178 4.293 4.470 0.002 0.000 0.366 129 S C -0.049 174.530 174.600 -0.034 0.000 0.993 129 S CA 0.109 58.287 58.200 -0.036 0.000 1.167 129 S CB -1.892 61.296 63.200 -0.020 0.000 0.909 129 S HN 0.346 nan 8.310 nan 0.000 0.478 130 L N 0.994 122.176 121.223 -0.067 0.000 2.371 130 L HA 0.424 4.765 4.340 0.002 0.000 0.272 130 L C 0.870 177.717 176.870 -0.039 0.000 1.124 130 L CA -0.220 54.567 54.840 -0.088 0.000 0.816 130 L CB 1.232 43.187 42.059 -0.174 0.000 1.129 130 L HN 0.312 nan 8.230 nan 0.000 0.448 131 S N 3.686 119.377 115.700 -0.016 0.000 2.592 131 S HA 0.307 4.778 4.470 0.002 0.000 0.305 131 S C -0.518 174.110 174.600 0.045 0.000 1.118 131 S CA -0.727 57.485 58.200 0.020 0.000 1.075 131 S CB -0.095 63.121 63.200 0.026 0.000 1.107 131 S HN 0.385 nan 8.310 nan 0.000 0.503 132 L N 6.815 128.076 121.223 0.063 0.000 2.281 132 L HA 0.467 4.808 4.340 0.002 0.000 0.285 132 L C -0.760 176.224 176.870 0.190 0.000 1.074 132 L CA -0.396 54.509 54.840 0.109 0.000 0.817 132 L CB 0.516 42.622 42.059 0.080 0.000 1.168 132 L HN 0.692 nan 8.230 nan 0.000 0.434 133 Y N 4.959 125.330 120.300 0.119 0.000 2.326 133 Y HA 0.461 5.012 4.550 0.002 0.000 0.337 133 Y C -0.399 175.575 175.900 0.124 0.000 1.023 133 Y CA -0.336 57.876 58.100 0.188 0.000 1.143 133 Y CB 0.845 39.525 38.460 0.366 0.000 1.183 133 Y HN 0.638 nan 8.280 nan 0.000 0.485 134 E N 4.192 124.245 120.200 -0.245 0.000 2.187 134 E HA 0.250 4.601 4.350 0.002 0.000 0.268 134 E C -0.739 175.585 176.600 -0.460 0.000 0.896 134 E CA -0.786 55.514 56.400 -0.167 0.000 0.766 134 E CB 1.672 31.369 29.700 -0.004 0.000 1.142 134 E HN 0.793 nan 8.360 nan 0.000 0.408 135 S N 1.819 117.333 115.700 -0.311 0.000 2.608 135 S HA 0.048 4.519 4.470 0.002 0.000 0.261 135 S C 0.092 174.531 174.600 -0.269 0.000 1.314 135 S CA -0.748 57.299 58.200 -0.255 0.000 0.992 135 S CB 0.982 64.025 63.200 -0.261 0.000 0.935 135 S HN 0.490 nan 8.310 nan 0.000 0.564 136 D N -0.005 120.277 120.400 -0.197 0.000 2.336 136 D HA 0.163 4.804 4.640 0.002 0.000 0.249 136 D C 1.414 177.615 176.300 -0.166 0.000 1.213 136 D CA -0.748 53.160 54.000 -0.154 0.000 0.870 136 D CB 0.825 41.562 40.800 -0.105 0.000 1.076 136 D HN 0.687 nan 8.370 nan 0.000 0.483 137 R N 2.329 122.736 120.500 -0.155 0.000 2.189 137 R HA -0.036 4.306 4.340 0.002 0.000 0.223 137 R C 0.085 176.336 176.300 -0.082 0.000 1.092 137 R CA 0.971 56.985 56.100 -0.144 0.000 0.989 137 R CB 0.061 30.304 30.300 -0.094 0.000 0.876 137 R HN 0.191 nan 8.270 nan 0.000 0.457 138 D N 0.693 121.054 120.400 -0.066 0.000 2.395 138 D HA 0.061 4.703 4.640 0.002 0.000 0.226 138 D C -0.598 175.676 176.300 -0.042 0.000 1.146 138 D CA 0.231 54.206 54.000 -0.043 0.000 0.830 138 D CB 0.437 41.216 40.800 -0.035 0.000 0.958 138 D HN 0.253 nan 8.370 nan 0.000 0.501 139 K N 0.619 120.986 120.400 -0.055 0.000 2.235 139 K HA 0.271 4.592 4.320 0.002 0.000 0.266 139 K C -0.882 175.696 176.600 -0.036 0.000 0.980 139 K CA -0.580 55.679 56.287 -0.046 0.000 0.849 139 K CB 1.735 34.202 32.500 -0.056 0.000 1.098 139 K HN -0.107 nan 8.250 nan 0.000 0.445 140 C N 6.102 125.388 119.300 -0.024 0.000 2.416 140 C HA 0.274 4.735 4.460 0.002 0.000 0.355 140 C C -0.804 174.174 174.990 -0.019 0.000 1.211 140 C CA 0.095 59.104 59.018 -0.014 0.000 1.699 140 C CB -1.685 26.047 27.740 -0.013 0.000 2.310 140 C HN 0.947 nan 8.230 nan 0.000 0.539 141 E N 3.088 123.279 120.200 -0.015 0.000 2.401 141 E HA 0.462 4.813 4.350 0.002 0.000 0.280 141 E C -0.789 175.800 176.600 -0.018 0.000 1.039 141 E CA -0.701 55.682 56.400 -0.029 0.000 0.814 141 E CB 0.857 30.530 29.700 -0.045 0.000 1.275 141 E HN 0.469 nan 8.360 nan 0.000 0.448 142 T N -1.005 113.520 114.554 -0.049 0.000 2.816 142 T HA 0.191 4.542 4.350 0.002 0.000 0.282 142 T C 1.471 176.131 174.700 -0.066 0.000 0.993 142 T CA -0.749 61.318 62.100 -0.055 0.000 0.994 142 T CB 0.618 69.419 68.868 -0.112 0.000 1.025 142 T HN 0.497 nan 8.240 nan 0.000 0.529 143 M N 0.927 120.511 119.600 -0.027 0.000 2.065 143 M HA -0.080 4.401 4.480 0.002 0.000 0.259 143 M C 2.858 179.016 176.300 -0.237 0.000 1.069 143 M CA 2.210 57.535 55.300 0.040 0.000 1.110 143 M CB -2.145 30.632 32.600 0.295 0.000 1.328 143 M HN 0.957 nan 8.290 nan 0.000 0.405 144 A N 0.223 122.533 122.820 -0.851 0.000 1.903 144 A HA -0.239 4.082 4.320 0.002 0.000 0.219 144 A C 2.067 179.407 177.584 -0.408 0.000 1.191 144 A CA 2.279 53.592 52.037 -1.207 0.000 0.638 144 A CB -0.926 17.270 19.000 -1.341 0.000 0.823 144 A HN 0.617 nan 8.150 nan 0.000 0.451 145 E N -0.598 119.449 120.200 -0.255 0.000 2.077 145 E HA -0.081 4.270 4.350 0.002 0.000 0.193 145 E C 2.355 178.919 176.600 -0.060 0.000 0.989 145 E CA 0.953 57.283 56.400 -0.117 0.000 0.800 145 E CB -0.316 29.328 29.700 -0.094 0.000 0.746 145 E HN 0.638 nan 8.360 nan 0.000 0.452 146 A N 0.594 123.363 122.820 -0.085 0.000 1.908 146 A HA -0.187 4.134 4.320 0.002 0.000 0.218 146 A C 1.875 179.392 177.584 -0.111 0.000 1.181 146 A CA 1.250 53.219 52.037 -0.114 0.000 0.627 146 A CB -0.690 18.182 19.000 -0.213 0.000 0.818 146 A HN 0.193 nan 8.150 nan 0.000 0.445 147 F N -0.285 119.671 119.950 0.011 0.000 2.259 147 F HA -0.029 4.499 4.527 0.002 0.000 0.298 147 F C 2.312 178.217 175.800 0.175 0.000 1.088 147 F CA 1.472 59.548 58.000 0.127 0.000 1.358 147 F CB -0.232 38.919 39.000 0.251 0.000 1.040 147 F HN 0.310 nan 8.300 nan 0.000 0.505 148 E N 0.186 120.529 120.200 0.239 0.000 2.051 148 E HA -0.167 4.185 4.350 0.002 0.000 0.192 148 E C 2.085 178.751 176.600 0.110 0.000 0.991 148 E CA 2.219 58.716 56.400 0.162 0.000 0.799 148 E CB -0.673 29.071 29.700 0.072 0.000 0.748 148 E HN 0.227 nan 8.360 nan 0.000 0.449 149 T N 0.488 115.092 114.554 0.082 0.000 2.708 149 T HA -0.150 4.201 4.350 0.002 0.000 0.266 149 T C 1.502 176.237 174.700 0.058 0.000 1.037 149 T CA 1.333 63.474 62.100 0.067 0.000 1.146 149 T CB -0.652 68.266 68.868 0.084 0.000 0.865 149 T HN 0.300 nan 8.240 nan 0.000 0.435 150 F N 1.727 121.601 119.950 -0.128 0.000 2.091 150 F HA -0.126 4.402 4.527 0.002 0.000 0.299 150 F C 1.946 177.681 175.800 -0.108 0.000 1.103 150 F CA 1.138 58.922 58.000 -0.360 0.000 1.228 150 F CB -0.445 38.243 39.000 -0.520 0.000 0.984 150 F HN 0.019 nan 8.300 nan 0.000 0.477 151 L N 0.222 121.386 121.223 -0.098 0.000 2.201 151 L HA -0.171 4.170 4.340 0.002 0.000 0.212 151 L C 2.306 179.097 176.870 -0.132 0.000 1.105 151 L CA 1.558 56.318 54.840 -0.133 0.000 0.775 151 L CB -1.291 40.831 42.059 0.105 0.000 0.913 151 L HN 0.379 nan 8.230 nan 0.000 0.440 152 Q N -1.214 118.529 119.800 -0.094 0.000 2.084 152 Q HA -0.156 4.185 4.340 0.002 0.000 0.202 152 Q C 2.239 178.124 176.000 -0.191 0.000 0.978 152 Q CA 1.326 57.069 55.803 -0.099 0.000 0.844 152 Q CB 0.000 28.707 28.738 -0.052 0.000 0.898 152 Q HN 0.328 nan 8.270 nan 0.000 0.426 153 V N -0.257 119.482 119.914 -0.292 0.000 2.358 153 V HA -0.162 3.959 4.120 0.002 0.000 0.246 153 V C 0.589 176.195 176.094 -0.814 0.000 1.047 153 V CA 1.370 63.352 62.300 -0.530 0.000 1.035 153 V CB -0.171 31.335 31.823 -0.528 0.000 0.658 153 V HN 0.212 nan 8.190 nan 0.000 0.452 154 F N 1.052 120.729 119.950 -0.455 0.000 2.449 154 F HA 0.394 4.922 4.527 0.002 0.000 0.329 154 F C -1.555 174.055 175.800 -0.315 0.000 1.245 154 F CA -2.190 55.559 58.000 -0.418 0.000 1.193 154 F CB 0.771 39.384 39.000 -0.645 0.000 1.425 154 F HN 0.078 nan 8.300 nan 0.000 0.544 155 P HA -0.158 nan 4.420 nan 0.000 0.233 155 P C 1.055 178.368 177.300 0.022 0.000 1.167 155 P CA 1.037 64.120 63.100 -0.029 0.000 0.770 155 P CB 0.255 31.937 31.700 -0.029 0.000 0.837 156 E N 0.042 120.265 120.200 0.040 0.000 2.418 156 E HA -0.040 4.311 4.350 0.002 0.000 0.197 156 E C -0.030 176.615 176.600 0.075 0.000 1.026 156 E CA 0.517 56.957 56.400 0.066 0.000 0.862 156 E CB -1.424 28.321 29.700 0.074 0.000 0.799 156 E HN 0.060 nan 8.360 nan 0.000 0.518 157 T N 2.186 116.767 114.554 0.046 0.000 2.784 157 T HA 0.118 4.469 4.350 0.002 0.000 0.291 157 T C 0.613 175.360 174.700 0.079 0.000 0.942 157 T CA 0.130 62.255 62.100 0.041 0.000 1.161 157 T CB 0.983 69.852 68.868 0.001 0.000 0.885 157 T HN 0.151 nan 8.240 nan 0.000 0.534 158 K N 1.353 121.802 120.400 0.082 0.000 2.370 158 K HA 0.454 4.775 4.320 0.002 0.000 0.194 158 K C 0.585 177.179 176.600 -0.011 0.000 1.070 158 K CA -0.022 56.333 56.287 0.113 0.000 0.998 158 K CB 0.770 33.403 32.500 0.221 0.000 0.911 158 K HN 0.629 nan 8.250 nan 0.000 0.533 159 A N 1.134 123.864 122.820 -0.150 0.000 2.574 159 A HA 0.661 4.982 4.320 0.002 0.000 0.297 159 A C -1.540 175.936 177.584 -0.181 0.000 1.062 159 A CA -0.677 51.204 52.037 -0.260 0.000 0.686 159 A CB 1.211 19.706 19.000 -0.841 0.000 1.285 159 A HN 0.082 nan 8.150 nan 0.000 0.403 160 I N 1.765 122.242 120.570 -0.155 0.000 2.499 160 I HA 0.355 4.526 4.170 0.002 0.000 0.288 160 I C -0.681 175.297 176.117 -0.232 0.000 1.048 160 I CA -1.007 60.149 61.300 -0.240 0.000 1.062 160 I CB 2.135 39.848 38.000 -0.479 0.000 1.238 160 I HN 0.370 nan 8.210 nan 0.000 0.426 161 V N 7.257 126.973 119.914 -0.330 0.000 2.530 161 V HA 0.412 4.533 4.120 0.002 0.000 0.282 161 V C 0.054 175.795 176.094 -0.588 0.000 1.048 161 V CA -0.029 61.998 62.300 -0.455 0.000 0.997 161 V CB 1.212 32.654 31.823 -0.636 0.000 0.987 161 V HN 0.439 nan 8.190 nan 0.000 0.477 162 I N 3.077 123.392 120.570 -0.425 0.000 2.569 162 I HA 0.433 4.604 4.170 0.002 0.000 0.290 162 I C 0.862 176.816 176.117 -0.270 0.000 1.088 162 I CA -0.513 60.593 61.300 -0.323 0.000 1.047 162 I CB 2.088 39.953 38.000 -0.225 0.000 1.237 162 I HN 0.648 nan 8.210 nan 0.000 0.421 163 G N 6.731 115.395 108.800 -0.227 0.000 3.562 163 G HA2 0.362 4.324 3.960 0.002 0.000 0.279 163 G HA3 0.362 4.324 3.960 0.002 0.000 0.279 163 G C 0.330 175.138 174.900 -0.153 0.000 1.314 163 G CA -0.105 44.881 45.100 -0.190 0.000 1.189 163 G HN 0.454 nan 8.290 nan 0.000 0.562 164 I N 0.576 121.062 120.570 -0.139 0.000 2.634 164 I HA 0.232 4.403 4.170 0.002 0.000 0.284 164 I C 0.621 176.660 176.117 -0.129 0.000 1.124 164 I CA -0.035 61.203 61.300 -0.104 0.000 1.417 164 I CB 0.816 38.763 38.000 -0.087 0.000 1.396 164 I HN 0.088 nan 8.210 nan 0.000 0.571 165 R N 3.749 124.194 120.500 -0.092 0.000 2.832 165 R HA 0.335 4.676 4.340 0.002 0.000 0.271 165 R C 0.536 176.826 176.300 -0.017 0.000 0.996 165 R CA -0.964 55.081 56.100 -0.091 0.000 0.977 165 R CB 1.280 31.545 30.300 -0.058 0.000 1.168 165 R HN 0.530 nan 8.270 nan 0.000 0.482 166 H N 0.608 119.667 119.070 -0.017 0.000 2.489 166 H HA -0.086 4.471 4.556 0.002 0.000 0.295 166 H C 1.562 176.847 175.328 -0.072 0.000 1.082 166 H CA 2.018 58.039 56.048 -0.045 0.000 1.295 166 H CB 0.091 29.839 29.762 -0.024 0.000 1.380 166 H HN 0.647 nan 8.280 nan 0.000 0.548 167 T N -2.147 112.450 114.554 0.071 0.000 3.129 167 T HA 0.011 4.362 4.350 0.002 0.000 0.251 167 T C 0.379 175.076 174.700 -0.005 0.000 1.117 167 T CA -0.355 61.755 62.100 0.015 0.000 1.034 167 T CB 0.181 69.062 68.868 0.022 0.000 0.968 167 T HN -0.041 nan 8.240 nan 0.000 0.526 168 D N 3.267 123.671 120.400 0.006 0.000 2.362 168 D HA 0.295 4.936 4.640 0.002 0.000 0.242 168 D C -2.562 173.726 176.300 -0.020 0.000 1.132 168 D CA -2.031 51.974 54.000 0.008 0.000 0.907 168 D CB 0.564 41.380 40.800 0.027 0.000 1.195 168 D HN 0.132 nan 8.370 nan 0.000 0.429 169 P HA 0.004 nan 4.420 nan 0.000 0.263 169 P C -0.118 177.157 177.300 -0.041 0.000 1.195 169 P CA 0.145 63.120 63.100 -0.207 0.000 0.762 169 P CB 0.032 31.657 31.700 -0.124 0.000 0.799 170 F N 1.155 121.100 119.950 -0.008 0.000 2.656 170 F HA -0.197 4.331 4.527 0.002 0.000 0.381 170 F C 1.577 177.366 175.800 -0.019 0.000 0.603 170 F CA 1.239 59.232 58.000 -0.012 0.000 1.335 170 F CB -2.411 36.588 39.000 -0.002 0.000 1.836 170 F HN 0.469 nan 8.300 nan 0.000 0.290 171 G N -0.684 108.165 108.800 0.082 0.000 3.042 171 G HA2 0.201 4.163 3.960 0.002 0.000 0.212 171 G HA3 0.201 4.163 3.960 0.002 0.000 0.212 171 G C 1.078 176.036 174.900 0.097 0.000 1.166 171 G CA 0.555 45.706 45.100 0.085 0.000 0.767 171 G HN 0.405 nan 8.290 nan 0.000 0.546 172 E N 0.564 120.703 120.200 -0.101 0.000 2.097 172 E HA -0.123 4.228 4.350 0.002 0.000 0.196 172 E C 0.658 176.789 176.600 -0.781 0.000 1.000 172 E CA 1.205 57.318 56.400 -0.479 0.000 0.804 172 E CB -0.188 29.053 29.700 -0.765 0.000 0.740 172 E HN 0.692 nan 8.360 nan 0.000 0.454 173 H N -1.177 117.863 119.070 -0.049 0.000 2.676 173 H HA 0.299 4.856 4.556 0.002 0.000 0.238 173 H C -0.513 174.869 175.328 0.090 0.000 1.276 173 H CA -0.525 55.477 56.048 -0.078 0.000 0.983 173 H CB 0.196 29.909 29.762 -0.082 0.000 2.000 173 H HN -0.060 nan 8.280 nan 0.000 0.584 174 L N 1.004 122.391 121.223 0.274 0.000 2.476 174 L HA 0.192 4.533 4.340 0.002 0.000 0.255 174 L C 0.373 177.375 176.870 0.220 0.000 1.218 174 L CA -0.159 54.792 54.840 0.186 0.000 0.819 174 L CB 0.477 42.595 42.059 0.098 0.000 1.119 174 L HN 0.172 nan 8.230 nan 0.000 0.485 175 K N 1.142 121.605 120.400 0.106 0.000 2.259 175 K HA 0.325 4.646 4.320 0.002 0.000 0.249 175 K C -1.897 174.735 176.600 0.052 0.000 0.942 175 K CA -2.010 54.335 56.287 0.096 0.000 0.816 175 K CB 1.481 34.030 32.500 0.082 0.000 1.155 175 K HN 0.088 nan 8.250 nan 0.000 0.428 176 P HA -0.044 nan 4.420 nan 0.000 0.218 176 P C -0.167 177.162 177.300 0.050 0.000 1.146 176 P CA 1.282 64.406 63.100 0.040 0.000 0.813 176 P CB 0.288 32.021 31.700 0.055 0.000 0.778 177 I N -0.513 120.110 120.570 0.089 0.000 2.500 177 I HA 0.285 4.456 4.170 0.002 0.000 0.286 177 I C -0.569 175.662 176.117 0.189 0.000 1.063 177 I CA -0.636 60.755 61.300 0.152 0.000 1.062 177 I CB 1.875 40.001 38.000 0.210 0.000 1.223 177 I HN -0.103 nan 8.210 nan 0.000 0.435 178 Q N 5.279 125.189 119.800 0.183 0.000 2.438 178 Q HA 0.476 4.817 4.340 0.002 0.000 0.272 178 Q C -1.784 174.136 176.000 -0.134 0.000 0.994 178 Q CA -1.239 54.608 55.803 0.073 0.000 0.887 178 Q CB 2.157 30.887 28.738 -0.014 0.000 1.432 178 Q HN 0.381 nan 8.270 nan 0.000 0.392 179 K N 1.596 121.776 120.400 -0.367 0.000 2.380 179 K HA 0.159 4.480 4.320 0.002 0.000 0.267 179 K C 0.217 176.533 176.600 -0.473 0.000 0.990 179 K CA 0.591 56.519 56.287 -0.598 0.000 0.946 179 K CB 0.550 32.702 32.500 -0.579 0.000 0.937 179 K HN 0.777 nan 8.250 nan 0.000 0.491 180 T N -0.307 113.877 114.554 -0.618 0.000 2.791 180 T HA -0.009 4.342 4.350 0.002 0.000 0.323 180 T C 0.264 174.741 174.700 -0.373 0.000 1.082 180 T CA -0.727 60.990 62.100 -0.638 0.000 1.084 180 T CB 0.413 68.778 68.868 -0.839 0.000 0.992 180 T HN 0.358 nan 8.240 nan 0.000 0.547 181 D N 0.094 120.313 120.400 -0.302 0.000 2.398 181 D HA 0.395 5.036 4.640 0.002 0.000 0.247 181 D C 1.441 177.728 176.300 -0.021 0.000 1.227 181 D CA -0.178 53.747 54.000 -0.124 0.000 0.980 181 D CB 0.606 41.363 40.800 -0.072 0.000 1.106 181 D HN 0.689 nan 8.370 nan 0.000 0.493 182 A N 1.195 124.014 122.820 -0.003 0.000 2.070 182 A HA -0.195 4.127 4.320 0.002 0.000 0.220 182 A C 1.529 179.142 177.584 0.049 0.000 1.159 182 A CA 1.168 53.212 52.037 0.012 0.000 0.656 182 A CB -0.568 18.433 19.000 0.002 0.000 0.800 182 A HN 0.624 nan 8.150 nan 0.000 0.453 183 N N -1.720 117.036 118.700 0.093 0.000 2.494 183 N HA -0.069 4.672 4.740 0.002 0.000 0.182 183 N C 0.113 175.671 175.510 0.080 0.000 1.076 183 N CA 0.239 53.339 53.050 0.082 0.000 0.908 183 N CB -0.303 38.234 38.487 0.083 0.000 0.967 183 N HN 0.575 nan 8.380 nan 0.000 0.449 184 W N 1.868 123.122 121.300 -0.077 0.000 2.415 184 W HA 0.497 5.158 4.660 0.002 0.000 0.355 184 W C -1.809 174.681 176.519 -0.048 0.000 1.161 184 W CA -1.789 55.513 57.345 -0.072 0.000 1.315 184 W CB 0.086 29.435 29.460 -0.185 0.000 1.261 184 W HN -0.167 nan 8.180 nan 0.000 0.636 185 P HA -0.078 nan 4.420 nan 0.000 0.268 185 P C -0.513 176.886 177.300 0.165 0.000 1.208 185 P CA 0.103 63.362 63.100 0.265 0.000 0.777 185 P CB 0.631 32.601 31.700 0.451 0.000 0.875 186 D N 1.958 122.440 120.400 0.136 0.000 2.352 186 D HA 0.352 4.994 4.640 0.002 0.000 0.245 186 D C -0.818 175.560 176.300 0.130 0.000 1.224 186 D CA -0.023 53.988 54.000 0.017 0.000 0.879 186 D CB -0.764 40.056 40.800 0.033 0.000 1.057 186 D HN 0.238 nan 8.370 nan 0.000 0.491 187 F N 1.264 121.183 119.950 -0.052 0.000 2.741 187 F HA 0.447 4.975 4.527 0.002 0.000 0.313 187 F C -1.602 174.076 175.800 -0.204 0.000 1.153 187 F CA -1.506 56.453 58.000 -0.068 0.000 0.931 187 F CB 0.593 39.582 39.000 -0.019 0.000 1.335 187 F HN -0.042 nan 8.300 nan 0.000 0.460 188 Y N 1.756 122.054 120.300 -0.003 0.000 2.335 188 Y HA 0.444 4.995 4.550 0.002 0.000 0.331 188 Y C 0.616 176.459 175.900 -0.094 0.000 1.094 188 Y CA -0.131 57.862 58.100 -0.179 0.000 1.253 188 Y CB 0.827 39.021 38.460 -0.443 0.000 1.203 188 Y HN 0.361 nan 8.280 nan 0.000 0.508 189 R N 4.682 125.143 120.500 -0.066 0.000 2.267 189 R HA 0.323 4.664 4.340 0.002 0.000 0.319 189 R C -1.171 175.092 176.300 -0.062 0.000 1.067 189 R CA -0.271 55.782 56.100 -0.078 0.000 0.936 189 R CB 0.325 30.506 30.300 -0.199 0.000 1.006 189 R HN 0.576 nan 8.270 nan 0.000 0.452 190 L N 4.061 125.224 121.223 -0.100 0.000 2.276 190 L HA 0.307 4.648 4.340 0.002 0.000 0.286 190 L C -0.068 176.739 176.870 -0.104 0.000 1.024 190 L CA -0.282 54.505 54.840 -0.088 0.000 0.826 190 L CB 1.408 43.408 42.059 -0.099 0.000 1.211 190 L HN 0.511 nan 8.230 nan 0.000 0.422 191 Q N 4.820 124.577 119.800 -0.072 0.000 2.798 191 Q HA 0.258 4.599 4.340 0.002 0.000 0.250 191 Q C -2.071 173.892 176.000 -0.062 0.000 1.006 191 Q CA -1.441 54.303 55.803 -0.098 0.000 0.759 191 Q CB 1.887 30.563 28.738 -0.103 0.000 1.201 191 Q HN 0.365 nan 8.270 nan 0.000 0.486 192 P HA 0.040 nan 4.420 nan 0.000 0.262 192 P C 0.169 177.473 177.300 0.007 0.000 1.304 192 P CA 0.074 63.184 63.100 0.017 0.000 0.859 192 P CB 0.400 32.112 31.700 0.020 0.000 1.310 193 L N -1.239 119.894 121.223 -0.149 0.000 2.808 193 L HA 0.293 4.634 4.340 0.002 0.000 0.246 193 L C 1.533 178.249 176.870 -0.256 0.000 1.153 193 L CA 0.380 55.013 54.840 -0.345 0.000 0.956 193 L CB -0.532 41.242 42.059 -0.474 0.000 1.270 193 L HN -0.195 nan 8.230 nan 0.000 0.528 194 L N -0.196 120.923 121.223 -0.174 0.000 2.083 194 L HA -0.199 4.142 4.340 0.002 0.000 0.209 194 L C 2.325 179.065 176.870 -0.216 0.000 1.083 194 L CA 1.376 56.016 54.840 -0.333 0.000 0.752 194 L CB -0.714 40.957 42.059 -0.647 0.000 0.899 194 L HN 0.524 nan 8.230 nan 0.000 0.433 195 H N -3.095 115.985 119.070 0.017 0.000 2.547 195 H HA -0.039 4.518 4.556 0.002 0.000 0.266 195 H C -0.052 175.337 175.328 0.101 0.000 0.988 195 H CA -0.492 55.610 56.048 0.090 0.000 1.147 195 H CB -0.613 29.184 29.762 0.058 0.000 1.365 195 H HN 0.176 nan 8.280 nan 0.000 0.589 196 W N 4.056 125.109 121.300 -0.411 0.000 2.238 196 W HA 0.150 4.811 4.660 0.002 0.000 0.321 196 W C 0.496 176.931 176.519 -0.141 0.000 1.293 196 W CA -0.298 56.883 57.345 -0.272 0.000 1.204 196 W CB 0.481 29.741 29.460 -0.334 0.000 1.167 196 W HN 0.323 nan 8.180 nan 0.000 0.553 197 N N 1.221 119.969 118.700 0.080 0.000 2.563 197 N HA 0.307 5.048 4.740 0.002 0.000 0.288 197 N C 0.387 175.930 175.510 0.055 0.000 1.246 197 N CA -0.679 52.408 53.050 0.062 0.000 0.946 197 N CB 0.121 38.638 38.487 0.049 0.000 1.213 197 N HN 0.253 nan 8.380 nan 0.000 0.578 198 L N -0.223 121.020 121.223 0.033 0.000 2.046 198 L HA 0.040 4.381 4.340 0.002 0.000 0.208 198 L C 2.189 179.089 176.870 0.051 0.000 1.077 198 L CA 2.163 56.978 54.840 -0.041 0.000 0.747 198 L CB -1.564 40.534 42.059 0.066 0.000 0.896 198 L HN 0.810 nan 8.230 nan 0.000 0.432 199 A N -0.477 122.492 122.820 0.248 0.000 1.908 199 A HA -0.288 4.034 4.320 0.002 0.000 0.218 199 A C 2.058 179.838 177.584 0.328 0.000 1.181 199 A CA 2.227 54.533 52.037 0.449 0.000 0.627 199 A CB -1.024 18.199 19.000 0.371 0.000 0.818 199 A HN 0.691 nan 8.150 nan 0.000 0.445 200 N N -0.074 118.727 118.700 0.168 0.000 2.104 200 N HA -0.132 4.609 4.740 0.002 0.000 0.190 200 N C 1.562 177.244 175.510 0.286 0.000 1.024 200 N CA 1.398 54.508 53.050 0.101 0.000 0.853 200 N CB -0.241 38.127 38.487 -0.199 0.000 1.008 200 N HN 0.351 nan 8.380 nan 0.000 0.424 201 I N 0.520 121.222 120.570 0.220 0.000 2.099 201 I HA -0.254 3.917 4.170 0.002 0.000 0.239 201 I C 1.948 178.035 176.117 -0.049 0.000 1.066 201 I CA 1.492 62.816 61.300 0.039 0.000 1.324 201 I CB -1.287 36.510 38.000 -0.338 0.000 1.037 201 I HN 0.348 nan 8.210 nan 0.000 0.401 202 W N 0.743 121.969 121.300 -0.124 0.000 2.335 202 W HA -0.241 4.420 4.660 0.001 0.000 0.311 202 W C 3.099 179.264 176.519 -0.590 0.000 1.213 202 W CA 1.038 58.109 57.345 -0.458 0.000 1.274 202 W CB -0.732 28.263 29.460 -0.774 0.000 1.148 202 W HN 0.071 nan 8.180 nan 0.000 0.498 203 S N 0.294 115.862 115.700 -0.220 0.000 2.353 203 S HA -0.290 4.181 4.470 0.002 0.000 0.222 203 S C 1.723 176.501 174.600 0.297 0.000 1.035 203 S CA 1.794 60.066 58.200 0.121 0.000 1.025 203 S CB -0.696 62.794 63.200 0.483 0.000 0.902 203 S HN 0.257 nan 8.310 nan 0.000 0.440 204 F N 1.260 121.252 119.950 0.071 0.000 2.163 204 F HA 0.102 4.630 4.527 0.001 0.000 0.297 204 F C 1.856 177.700 175.800 0.073 0.000 1.094 204 F CA 1.087 59.053 58.000 -0.057 0.000 1.290 204 F CB -0.542 38.368 39.000 -0.150 0.000 1.017 204 F HN 0.274 nan 8.300 nan 0.000 0.483 205 L N 0.346 121.600 121.223 0.051 0.000 2.046 205 L HA -0.156 4.185 4.340 0.002 0.000 0.208 205 L C 2.070 178.881 176.870 -0.100 0.000 1.077 205 L CA 1.774 56.589 54.840 -0.041 0.000 0.747 205 L CB -0.919 41.165 42.059 0.041 0.000 0.896 205 L HN 0.220 nan 8.230 nan 0.000 0.432 206 L N -2.297 118.867 121.223 -0.100 0.000 2.056 206 L HA -0.236 4.105 4.340 0.002 0.000 0.207 206 L C 2.459 179.280 176.870 -0.083 0.000 1.078 206 L CA 1.337 56.067 54.840 -0.183 0.000 0.749 206 L CB -0.814 41.064 42.059 -0.302 0.000 0.901 206 L HN 0.290 nan 8.230 nan 0.000 0.433 207 Y N 0.999 121.269 120.300 -0.050 0.000 2.274 207 Y HA -0.307 4.244 4.550 0.002 0.000 0.290 207 Y C 2.871 178.734 175.900 -0.062 0.000 1.145 207 Y CA 1.446 59.565 58.100 0.032 0.000 1.203 207 Y CB -0.218 38.422 38.460 0.300 0.000 0.984 207 Y HN 0.283 nan 8.280 nan 0.000 0.533 208 S N -0.035 115.541 115.700 -0.207 0.000 2.419 208 S HA -0.230 4.241 4.470 0.002 0.000 0.233 208 S C 1.383 175.891 174.600 -0.153 0.000 1.016 208 S CA 1.122 59.168 58.200 -0.257 0.000 0.974 208 S CB -0.614 62.384 63.200 -0.336 0.000 0.786 208 S HN 0.706 nan 8.310 nan 0.000 0.492 209 N N 0.766 119.350 118.700 -0.193 0.000 2.741 209 N HA -0.137 4.604 4.740 0.002 0.000 0.251 209 N C -1.075 174.409 175.510 -0.043 0.000 1.112 209 N CA 1.010 53.929 53.050 -0.218 0.000 0.750 209 N CB -1.478 36.729 38.487 -0.467 0.000 1.119 209 N HN 0.602 nan 8.380 nan 0.000 0.561 210 E N 0.514 120.753 120.200 0.065 0.000 2.313 210 E HA 0.351 4.702 4.350 0.002 0.000 0.272 210 E C -2.057 174.643 176.600 0.168 0.000 1.038 210 E CA -1.442 55.069 56.400 0.185 0.000 0.863 210 E CB 0.399 30.239 29.700 0.234 0.000 1.060 210 E HN 0.256 nan 8.360 nan 0.000 0.402 211 P HA 0.145 nan 4.420 nan 0.000 0.271 211 P C -0.168 177.386 177.300 0.423 0.000 1.216 211 P CA 0.065 63.320 63.100 0.258 0.000 0.771 211 P CB 0.315 32.165 31.700 0.249 0.000 0.864 212 I N 0.135 120.878 120.570 0.288 0.000 2.910 212 I HA 0.468 4.639 4.170 0.002 0.000 0.310 212 I C -0.047 175.905 176.117 -0.274 0.000 1.043 212 I CA -1.409 59.979 61.300 0.147 0.000 1.053 212 I CB 1.725 39.850 38.000 0.208 0.000 1.242 212 I HN 0.265 nan 8.210 nan 0.000 0.452 213 C N 3.697 122.436 119.300 -0.936 0.000 2.517 213 C HA -0.002 4.459 4.460 0.002 0.000 0.403 213 C C 1.810 176.631 174.990 -0.282 0.000 1.467 213 C CA 0.336 58.773 59.018 -0.969 0.000 1.542 213 C CB -0.830 26.338 27.740 -0.953 0.000 2.482 213 C HN 1.026 nan 8.230 nan 0.000 0.610 214 E N 2.997 123.100 120.200 -0.163 0.000 2.267 214 E HA -0.145 4.206 4.350 0.002 0.000 0.197 214 E C 1.680 178.324 176.600 0.074 0.000 0.998 214 E CA 1.391 57.824 56.400 0.055 0.000 0.830 214 E CB -0.180 29.573 29.700 0.088 0.000 0.751 214 E HN 0.891 nan 8.360 nan 0.000 0.491 215 L N -0.494 120.596 121.223 -0.220 0.000 2.129 215 L HA -0.232 4.109 4.340 0.002 0.000 0.212 215 L C 1.822 178.728 176.870 0.061 0.000 1.087 215 L CA 1.165 55.840 54.840 -0.275 0.000 0.757 215 L CB -0.529 40.965 42.059 -0.942 0.000 0.896 215 L HN 0.249 nan 8.230 nan 0.000 0.434 216 Y N -0.455 119.941 120.300 0.160 0.000 2.242 216 Y HA -0.208 4.344 4.550 0.002 0.000 0.291 216 Y C 2.747 178.650 175.900 0.006 0.000 1.137 216 Y CA 0.994 59.211 58.100 0.195 0.000 1.181 216 Y CB -0.513 38.167 38.460 0.365 0.000 0.989 216 Y HN 0.060 nan 8.280 nan 0.000 0.527 217 R N -0.200 120.460 120.500 0.267 0.000 2.159 217 R HA -0.162 4.179 4.340 0.002 0.000 0.237 217 R C 0.875 177.090 176.300 -0.142 0.000 1.131 217 R CA 1.521 57.641 56.100 0.033 0.000 0.982 217 R CB -0.927 29.499 30.300 0.210 0.000 0.868 217 R HN 0.427 nan 8.270 nan 0.000 0.453 218 Y N -1.504 118.800 120.300 0.005 0.000 2.493 218 Y HA 0.292 4.843 4.550 0.002 0.000 0.275 218 Y C 1.289 177.114 175.900 -0.126 0.000 1.183 218 Y CA 0.296 58.389 58.100 -0.011 0.000 1.258 218 Y CB 0.996 39.497 38.460 0.068 0.000 1.108 218 Y HN 0.296 nan 8.280 nan 0.000 0.521 219 G N -0.729 108.046 108.800 -0.041 0.000 2.179 219 G HA2 -0.260 3.701 3.960 0.002 0.000 0.220 219 G HA3 -0.260 3.701 3.960 0.002 0.000 0.220 219 G C -0.074 174.677 174.900 -0.247 0.000 0.990 219 G CA -0.708 44.294 45.100 -0.164 0.000 0.646 219 G HN 0.147 nan 8.290 nan 0.000 0.517 220 F N 1.520 121.434 119.950 -0.060 0.000 2.484 220 F HA 0.460 4.988 4.527 0.002 0.000 0.360 220 F C 1.890 177.838 175.800 0.245 0.000 1.101 220 F CA 1.201 59.196 58.000 -0.010 0.000 1.251 220 F CB 1.489 40.386 39.000 -0.173 0.000 1.132 220 F HN 0.118 nan 8.300 nan 0.000 0.570 221 T N -2.837 111.985 114.554 0.446 0.000 2.954 221 T HA 0.171 4.523 4.350 0.002 0.000 0.252 221 T C 0.362 175.357 174.700 0.493 0.000 0.983 221 T CA 0.025 62.454 62.100 0.549 0.000 0.941 221 T CB 0.241 69.351 68.868 0.404 0.000 1.141 221 T HN 0.409 nan 8.240 nan 0.000 0.500 222 S N 0.800 116.728 115.700 0.380 0.000 2.557 222 S HA 0.681 5.152 4.470 0.002 0.000 0.291 222 S C -1.134 173.611 174.600 0.242 0.000 1.116 222 S CA -0.890 57.480 58.200 0.285 0.000 0.992 222 S CB 0.863 64.192 63.200 0.215 0.000 1.028 222 S HN 0.403 nan 8.310 nan 0.000 0.484 223 L N 5.197 126.521 121.223 0.167 0.000 2.321 223 L HA 0.483 4.824 4.340 0.002 0.000 0.272 223 L C 1.151 178.135 176.870 0.190 0.000 1.050 223 L CA -0.660 54.242 54.840 0.103 0.000 0.893 223 L CB 0.400 42.425 42.059 -0.056 0.000 1.272 223 L HN 0.814 nan 8.230 nan 0.000 0.435 224 G N 2.305 111.245 108.800 0.234 0.000 2.582 224 G HA2 0.122 4.083 3.960 0.002 0.000 0.232 224 G HA3 0.122 4.083 3.960 0.002 0.000 0.232 224 G C 0.019 174.997 174.900 0.129 0.000 1.458 224 G CA -0.550 44.647 45.100 0.162 0.000 1.062 224 G HN 0.651 nan 8.290 nan 0.000 0.566 225 N N -1.527 117.174 118.700 0.002 0.000 2.381 225 N HA 0.179 4.920 4.740 0.002 0.000 0.254 225 N C 1.272 176.548 175.510 -0.390 0.000 1.264 225 N CA 0.250 53.208 53.050 -0.154 0.000 0.942 225 N CB 1.240 39.653 38.487 -0.123 0.000 1.190 225 N HN 0.571 nan 8.380 nan 0.000 0.495 226 V N -3.485 116.012 119.914 -0.695 0.000 2.626 226 V HA -0.104 4.017 4.120 0.002 0.000 0.252 226 V C 1.956 177.821 176.094 -0.380 0.000 1.067 226 V CA 1.656 63.371 62.300 -0.975 0.000 1.081 226 V CB -0.917 30.406 31.823 -0.834 0.000 0.686 226 V HN 0.786 nan 8.190 nan 0.000 0.468 227 E N 2.049 122.116 120.200 -0.223 0.000 2.072 227 E HA -0.241 4.110 4.350 0.002 0.000 0.190 227 E C 2.265 178.839 176.600 -0.042 0.000 0.982 227 E CA 2.060 58.398 56.400 -0.102 0.000 0.803 227 E CB -0.061 29.595 29.700 -0.075 0.000 0.755 227 E HN 0.975 nan 8.360 nan 0.000 0.453 228 E N -0.494 119.688 120.200 -0.030 0.000 2.318 228 E HA 0.021 4.372 4.350 0.002 0.000 0.193 228 E C 0.041 176.694 176.600 0.089 0.000 0.998 228 E CA 0.322 56.738 56.400 0.027 0.000 0.859 228 E CB 0.029 29.746 29.700 0.027 0.000 0.812 228 E HN -0.118 nan 8.360 nan 0.000 0.492 229 T N 2.089 116.728 114.554 0.142 0.000 2.744 229 T HA 0.473 4.824 4.350 0.002 0.000 0.291 229 T C -0.340 174.617 174.700 0.429 0.000 0.957 229 T CA -0.452 61.835 62.100 0.312 0.000 1.002 229 T CB 1.067 70.224 68.868 0.482 0.000 0.919 229 T HN 0.078 nan 8.240 nan 0.000 0.468 230 L N 4.417 125.804 121.223 0.274 0.000 2.319 230 L HA 0.542 4.883 4.340 0.002 0.000 0.267 230 L C -2.307 174.356 176.870 -0.346 0.000 1.011 230 L CA -2.978 51.894 54.840 0.055 0.000 0.818 230 L CB 1.532 43.573 42.059 -0.030 0.000 1.316 230 L HN 0.319 nan 8.230 nan 0.000 0.432 231 P HA -0.063 nan 4.420 nan 0.000 0.267 231 P C -0.882 176.033 177.300 -0.642 0.000 1.201 231 P CA -0.139 62.184 63.100 -1.296 0.000 0.775 231 P CB 0.308 30.872 31.700 -1.893 0.000 0.854 232 N N 3.387 121.886 118.700 -0.336 0.000 2.452 232 N HA 0.022 4.763 4.740 0.002 0.000 0.266 232 N C -1.340 174.230 175.510 0.101 0.000 1.175 232 N CA -1.641 51.401 53.050 -0.013 0.000 0.945 232 N CB 0.406 38.966 38.487 0.122 0.000 1.063 232 N HN 0.238 nan 8.380 nan 0.000 0.472 233 P HA -0.134 nan 4.420 nan 0.000 0.222 233 P C 0.624 177.925 177.300 0.001 0.000 1.147 233 P CA 1.292 64.446 63.100 0.091 0.000 0.790 233 P CB 0.109 31.776 31.700 -0.054 0.000 0.780 234 H N -0.632 118.510 119.070 0.121 0.000 2.546 234 H HA 0.140 4.697 4.556 0.002 0.000 0.277 234 H C 1.690 177.082 175.328 0.107 0.000 1.004 234 H CA 0.671 56.776 56.048 0.094 0.000 1.231 234 H CB 0.034 29.843 29.762 0.079 0.000 1.382 234 H HN 0.242 nan 8.280 nan 0.000 0.580 235 L N 0.668 122.049 121.223 0.264 0.000 2.667 235 L HA 0.136 4.477 4.340 0.002 0.000 0.232 235 L C 1.097 178.136 176.870 0.283 0.000 1.138 235 L CA -0.110 54.899 54.840 0.282 0.000 0.921 235 L CB 0.318 42.539 42.059 0.269 0.000 1.180 235 L HN -0.052 nan 8.230 nan 0.000 0.487 236 R N 2.171 122.739 120.500 0.113 0.000 2.489 236 R HA 0.091 4.432 4.340 0.002 0.000 0.287 236 R C -0.154 176.020 176.300 -0.209 0.000 1.053 236 R CA -0.079 55.822 56.100 -0.332 0.000 1.036 236 R CB 0.566 30.702 30.300 -0.274 0.000 0.966 236 R HN 0.057 nan 8.270 nan 0.000 0.432 237 K N 3.113 123.289 120.400 -0.373 0.000 2.322 237 K HA 0.056 4.377 4.320 0.002 0.000 0.283 237 K C -0.742 175.739 176.600 -0.198 0.000 1.042 237 K CA 0.018 56.143 56.287 -0.271 0.000 0.958 237 K CB 0.762 33.010 32.500 -0.420 0.000 0.984 237 K HN 0.582 nan 8.250 nan 0.000 0.473 238 D N 1.699 122.036 120.400 -0.106 0.000 2.878 238 D HA 0.093 4.734 4.640 0.002 0.000 0.211 238 D C 0.001 176.274 176.300 -0.046 0.000 1.271 238 D CA -0.610 53.340 54.000 -0.083 0.000 0.845 238 D CB 1.281 42.037 40.800 -0.073 0.000 1.679 238 D HN 0.125 nan 8.370 nan 0.000 0.536 239 K N 1.353 121.725 120.400 -0.047 0.000 2.360 239 K HA 0.052 4.373 4.320 0.002 0.000 0.201 239 K C 0.911 177.501 176.600 -0.017 0.000 1.046 239 K CA 1.107 57.376 56.287 -0.030 0.000 0.940 239 K CB -0.012 32.469 32.500 -0.033 0.000 0.748 239 K HN 0.360 nan 8.250 nan 0.000 0.465 240 N N -0.669 118.020 118.700 -0.018 0.000 2.353 240 N HA 0.023 4.764 4.740 0.002 0.000 0.185 240 N C -0.509 174.999 175.510 -0.003 0.000 1.098 240 N CA 0.191 53.235 53.050 -0.011 0.000 0.872 240 N CB 0.628 39.106 38.487 -0.014 0.000 0.970 240 N HN -0.086 nan 8.380 nan 0.000 0.467 241 S N 0.376 116.077 115.700 0.001 0.000 2.489 241 S HA 0.259 4.730 4.470 0.002 0.000 0.291 241 S C 0.253 174.867 174.600 0.023 0.000 1.151 241 S CA -0.509 57.699 58.200 0.014 0.000 1.082 241 S CB 1.925 65.138 63.200 0.022 0.000 1.019 241 S HN 0.010 nan 8.310 nan 0.000 0.492 242 T N 5.290 119.856 114.554 0.020 0.000 2.908 242 T HA 0.140 4.491 4.350 0.002 0.000 0.301 242 T C -2.100 172.618 174.700 0.030 0.000 1.019 242 T CA -0.485 61.628 62.100 0.021 0.000 1.152 242 T CB -0.203 68.672 68.868 0.013 0.000 0.966 242 T HN 0.351 nan 8.240 nan 0.000 0.540 243 P HA 0.057 nan 4.420 nan 0.000 0.264 243 P C -0.266 177.023 177.300 -0.018 0.000 1.179 243 P CA 0.048 63.200 63.100 0.087 0.000 0.763 243 P CB 0.337 32.095 31.700 0.097 0.000 0.806 244 L N 2.848 123.942 121.223 -0.214 0.000 2.395 244 L HA 0.251 4.592 4.340 0.002 0.000 0.269 244 L C 1.005 177.852 176.870 -0.038 0.000 1.133 244 L CA -0.483 54.194 54.840 -0.271 0.000 0.812 244 L CB 0.384 42.036 42.059 -0.678 0.000 1.125 244 L HN 0.271 nan 8.230 nan 0.000 0.452 245 K N 2.287 122.690 120.400 0.006 0.000 2.205 245 K HA 0.333 4.654 4.320 0.002 0.000 0.279 245 K C -0.685 175.889 176.600 -0.044 0.000 1.027 245 K CA -0.749 55.549 56.287 0.019 0.000 0.932 245 K CB 1.345 33.823 32.500 -0.036 0.000 1.032 245 K HN 0.206 nan 8.250 nan 0.000 0.466 246 L N 3.262 124.428 121.223 -0.094 0.000 2.290 246 L HA 0.147 4.488 4.340 0.002 0.000 0.284 246 L C 0.431 177.108 176.870 -0.323 0.000 1.078 246 L CA 0.329 54.933 54.840 -0.394 0.000 0.815 246 L CB 0.627 42.529 42.059 -0.260 0.000 1.162 246 L HN 0.566 nan 8.230 nan 0.000 0.435 247 N N 3.883 122.231 118.700 -0.587 0.000 2.353 247 N HA 0.049 4.790 4.740 0.002 0.000 0.185 247 N C -0.335 174.660 175.510 -0.859 0.000 1.098 247 N CA 0.698 53.244 53.050 -0.840 0.000 0.872 247 N CB 0.243 37.991 38.487 -1.231 0.000 0.970 247 N HN 0.591 nan 8.380 nan 0.000 0.467 248 F N 0.261 120.224 119.950 0.021 0.000 2.835 248 F HA 0.237 4.765 4.527 0.001 0.000 0.342 248 F C 1.596 177.440 175.800 0.074 0.000 1.202 248 F CA -0.729 57.318 58.000 0.078 0.000 1.240 248 F CB -0.033 39.001 39.000 0.056 0.000 1.005 248 F HN -0.022 nan 8.300 nan 0.000 0.507 249 E N -0.428 119.867 120.200 0.158 0.000 2.150 249 E HA -0.244 4.108 4.350 0.002 0.000 0.193 249 E C 1.844 178.539 176.600 0.159 0.000 0.985 249 E CA 1.312 57.793 56.400 0.135 0.000 0.814 249 E CB -0.413 29.344 29.700 0.095 0.000 0.752 249 E HN 0.592 nan 8.360 nan 0.000 0.466 250 W N 2.135 123.476 121.300 0.068 0.000 2.355 250 W HA -0.140 4.521 4.660 0.002 0.000 0.309 250 W C 1.878 178.468 176.519 0.118 0.000 1.206 250 W CA 2.091 59.478 57.345 0.070 0.000 1.284 250 W CB 0.144 29.632 29.460 0.047 0.000 1.145 250 W HN 0.019 nan 8.180 nan 0.000 0.502 251 E N 0.382 120.895 120.200 0.521 0.000 2.058 251 E HA -0.261 4.090 4.350 0.002 0.000 0.194 251 E C 2.032 178.689 176.600 0.096 0.000 0.997 251 E CA 2.441 59.114 56.400 0.454 0.000 0.801 251 E CB -0.726 29.283 29.700 0.515 0.000 0.746 251 E HN 0.335 nan 8.360 nan 0.000 0.450 252 I N 0.797 121.384 120.570 0.028 0.000 2.127 252 I HA -0.290 3.882 4.170 0.002 0.000 0.241 252 I C 2.186 178.207 176.117 -0.160 0.000 1.075 252 I CA 1.428 62.673 61.300 -0.092 0.000 1.334 252 I CB -0.285 37.674 38.000 -0.068 0.000 1.040 252 I HN 0.130 nan 8.210 nan 0.000 0.405 253 E N 0.517 120.608 120.200 -0.181 0.000 2.204 253 E HA -0.159 4.192 4.350 0.002 0.000 0.194 253 E C 0.635 177.015 176.600 -0.366 0.000 0.989 253 E CA 0.946 57.203 56.400 -0.239 0.000 0.824 253 E CB -0.048 29.523 29.700 -0.215 0.000 0.756 253 E HN 0.532 nan 8.360 nan 0.000 0.477 254 N N 0.485 118.860 118.700 -0.542 0.000 2.338 254 N HA 0.036 4.777 4.740 0.002 0.000 0.251 254 N C -0.699 174.546 175.510 -0.443 0.000 1.199 254 N CA -0.246 52.426 53.050 -0.630 0.000 0.879 254 N CB 0.525 38.198 38.487 -1.356 0.000 1.159 254 N HN 0.077 nan 8.380 nan 0.000 0.514 255 R N 0.026 120.286 120.500 -0.400 0.000 2.734 255 R HA 0.018 4.359 4.340 0.002 0.000 0.266 255 R C -0.492 175.458 176.300 -0.583 0.000 1.044 255 R CA -0.344 55.438 56.100 -0.529 0.000 1.128 255 R CB 0.238 30.318 30.300 -0.367 0.000 1.010 255 R HN 0.120 nan 8.270 nan 0.000 0.461 256 Y N 2.220 121.981 120.300 -0.899 0.000 2.729 256 Y HA -0.044 4.507 4.550 0.001 0.000 0.331 256 Y C -0.061 175.602 175.900 -0.394 0.000 1.208 256 Y CA 0.705 58.468 58.100 -0.562 0.000 1.521 256 Y CB 0.538 38.753 38.460 -0.409 0.000 1.233 256 Y HN 0.483 nan 8.280 nan 0.000 0.539 257 K N 6.144 126.076 120.400 -0.781 0.000 2.322 257 K HA 0.164 4.485 4.320 0.002 0.000 0.283 257 K C -0.678 175.704 176.600 -0.364 0.000 1.042 257 K CA -0.215 55.755 56.287 -0.528 0.000 0.958 257 K CB 0.485 32.752 32.500 -0.388 0.000 0.984 257 K HN 0.794 nan 8.250 nan 0.000 0.473 258 H N 0.780 119.715 119.070 -0.224 0.000 2.615 258 H HA 0.151 4.708 4.556 0.001 0.000 0.346 258 H C 0.043 175.311 175.328 -0.100 0.000 1.200 258 H CA -1.158 54.822 56.048 -0.113 0.000 1.264 258 H CB 1.613 31.345 29.762 -0.049 0.000 1.699 258 H HN 0.679 nan 8.280 nan 0.000 0.567 259 N N -0.635 118.096 118.700 0.052 0.000 3.124 259 N HA 0.077 4.818 4.740 0.002 0.000 0.350 259 N C 0.363 175.869 175.510 -0.007 0.000 1.411 259 N CA -0.649 52.402 53.050 0.001 0.000 0.729 259 N CB 0.370 38.846 38.487 -0.017 0.000 1.379 259 N HN 0.551 nan 8.380 nan 0.000 0.599 260 E N -0.765 119.423 120.200 -0.020 0.000 2.152 260 E HA 0.002 4.354 4.350 0.002 0.000 0.192 260 E C 1.531 178.108 176.600 -0.038 0.000 0.983 260 E CA 0.621 57.006 56.400 -0.024 0.000 0.818 260 E CB -0.086 29.601 29.700 -0.022 0.000 0.758 260 E HN 0.297 nan 8.360 nan 0.000 0.467 261 V N 0.956 120.840 119.914 -0.049 0.000 2.427 261 V HA -0.192 3.929 4.120 0.002 0.000 0.248 261 V C 2.347 178.382 176.094 -0.099 0.000 1.051 261 V CA 2.162 64.420 62.300 -0.069 0.000 1.048 261 V CB -0.348 31.433 31.823 -0.070 0.000 0.666 261 V HN 0.508 nan 8.190 nan 0.000 0.456 262 T N -4.021 110.463 114.554 -0.116 0.000 2.985 262 T HA 0.149 4.500 4.350 0.002 0.000 0.254 262 T C 0.849 175.419 174.700 -0.216 0.000 1.021 262 T CA -0.175 61.792 62.100 -0.222 0.000 0.957 262 T CB 0.179 68.849 68.868 -0.331 0.000 1.047 262 T HN 0.267 nan 8.240 nan 0.000 0.511 263 K N 1.564 121.941 120.400 -0.039 0.000 2.380 263 K HA 0.489 4.811 4.320 0.002 0.000 0.267 263 K C -0.525 176.106 176.600 0.050 0.000 0.990 263 K CA 0.032 56.377 56.287 0.096 0.000 0.946 263 K CB 0.376 32.912 32.500 0.059 0.000 0.937 263 K HN 0.425 nan 8.250 nan 0.000 0.491 264 A N 3.042 125.926 122.820 0.106 0.000 2.435 264 A HA 0.398 4.719 4.320 0.002 0.000 0.304 264 A C -1.371 176.235 177.584 0.035 0.000 1.064 264 A CA -0.843 51.219 52.037 0.042 0.000 0.727 264 A CB 1.282 20.320 19.000 0.064 0.000 1.284 264 A HN 0.646 nan 8.150 nan 0.000 0.415 265 E N 2.125 122.334 120.200 0.016 0.000 2.231 265 E HA 0.528 4.879 4.350 0.002 0.000 0.277 265 E C -2.351 174.275 176.600 0.044 0.000 0.999 265 E CA -1.761 54.653 56.400 0.022 0.000 0.827 265 E CB 1.030 30.737 29.700 0.011 0.000 1.101 265 E HN 0.513 nan 8.360 nan 0.000 0.393 266 P HA 0.354 nan 4.420 nan 0.000 0.278 266 P C -0.337 177.013 177.300 0.083 0.000 1.238 266 P CA -0.276 62.872 63.100 0.080 0.000 0.794 266 P CB 0.727 32.471 31.700 0.073 0.000 0.955 267 I N 3.185 123.823 120.570 0.112 0.000 2.412 267 I HA 0.369 4.540 4.170 0.002 0.000 0.296 267 I C -1.992 174.190 176.117 0.108 0.000 0.987 267 I CA -2.547 58.816 61.300 0.105 0.000 1.180 267 I CB 1.502 39.583 38.000 0.136 0.000 1.340 267 I HN 0.217 nan 8.210 nan 0.000 0.455 268 P HA 0.247 nan 4.420 nan 0.000 0.276 268 P C -0.195 177.137 177.300 0.055 0.000 1.252 268 P CA -0.448 62.707 63.100 0.091 0.000 0.802 268 P CB 1.266 33.011 31.700 0.074 0.000 1.035 269 I N 0.669 121.250 120.570 0.019 0.000 2.815 269 I HA 0.065 4.236 4.170 0.002 0.000 0.291 269 I C 0.607 176.685 176.117 -0.065 0.000 1.209 269 I CA -0.293 60.952 61.300 -0.092 0.000 1.431 269 I CB 0.646 38.452 38.000 -0.325 0.000 1.351 269 I HN 0.462 nan 8.210 nan 0.000 0.585 270 A N 5.850 128.637 122.820 -0.056 0.000 2.561 270 A HA -0.068 4.253 4.320 0.002 0.000 0.234 270 A C 1.029 178.591 177.584 -0.037 0.000 1.055 270 A CA 0.034 52.055 52.037 -0.026 0.000 0.756 270 A CB 0.030 19.026 19.000 -0.007 0.000 0.986 270 A HN 0.887 nan 8.150 nan 0.000 0.505 271 D N 1.038 121.428 120.400 -0.016 0.000 2.133 271 D HA -0.206 4.435 4.640 0.002 0.000 0.195 271 D C 1.987 178.279 176.300 -0.013 0.000 0.997 271 D CA 2.012 56.004 54.000 -0.013 0.000 0.840 271 D CB -0.087 40.713 40.800 0.000 0.000 0.947 271 D HN 0.910 nan 8.370 nan 0.000 0.452 272 E N 0.363 120.561 120.200 -0.004 0.000 2.204 272 E HA -0.161 4.191 4.350 0.002 0.000 0.194 272 E C 0.935 177.541 176.600 0.009 0.000 0.989 272 E CA 0.926 57.328 56.400 0.004 0.000 0.824 272 E CB -0.083 29.622 29.700 0.008 0.000 0.756 272 E HN 0.196 nan 8.360 nan 0.000 0.477 273 D N 0.943 121.342 120.400 -0.002 0.000 2.213 273 D HA -0.054 4.587 4.640 0.002 0.000 0.205 273 D C 2.004 178.266 176.300 -0.064 0.000 0.961 273 D CA 0.332 54.331 54.000 -0.002 0.000 0.853 273 D CB -0.074 40.705 40.800 -0.035 0.000 0.967 273 D HN 0.158 nan 8.370 nan 0.000 0.496 274 L N 0.891 122.048 121.223 -0.110 0.000 2.017 274 L HA -0.159 4.182 4.340 0.002 0.000 0.208 274 L C 2.232 179.086 176.870 -0.027 0.000 1.073 274 L CA 1.282 56.054 54.840 -0.114 0.000 0.745 274 L CB -0.392 41.616 42.059 -0.086 0.000 0.894 274 L HN -0.158 nan 8.230 nan 0.000 0.432 275 V N 0.045 119.954 119.914 -0.008 0.000 2.287 275 V HA -0.366 3.755 4.120 0.002 0.000 0.248 275 V C 2.657 178.757 176.094 0.010 0.000 1.053 275 V CA 2.254 64.559 62.300 0.008 0.000 1.027 275 V CB -0.844 30.984 31.823 0.009 0.000 0.646 275 V HN 0.544 nan 8.190 nan 0.000 0.447 276 K N -0.263 120.151 120.400 0.023 0.000 2.044 276 K HA -0.236 4.085 4.320 0.002 0.000 0.210 276 K C 2.087 178.714 176.600 0.045 0.000 1.049 276 K CA 2.131 58.446 56.287 0.047 0.000 0.927 276 K CB -0.278 32.285 32.500 0.105 0.000 0.713 276 K HN 0.346 nan 8.250 nan 0.000 0.443 277 I N 1.822 122.425 120.570 0.055 0.000 2.179 277 I HA -0.236 3.935 4.170 0.002 0.000 0.242 277 I C 2.154 178.303 176.117 0.053 0.000 1.088 277 I CA 1.489 62.828 61.300 0.065 0.000 1.357 277 I CB -0.308 37.739 38.000 0.078 0.000 1.051 277 I HN 0.241 nan 8.210 nan 0.000 0.409 278 E N 0.255 120.482 120.200 0.046 0.000 2.070 278 E HA -0.266 4.085 4.350 0.002 0.000 0.197 278 E C 1.855 178.425 176.600 -0.051 0.000 1.004 278 E CA 1.397 57.828 56.400 0.052 0.000 0.805 278 E CB -0.299 29.441 29.700 0.068 0.000 0.744 278 E HN 0.425 nan 8.360 nan 0.000 0.451 279 N N 0.659 119.288 118.700 -0.118 0.000 2.334 279 N HA -0.158 4.583 4.740 0.002 0.000 0.187 279 N C 1.635 176.831 175.510 -0.524 0.000 1.016 279 N CA 0.804 53.668 53.050 -0.309 0.000 0.879 279 N CB -0.148 38.257 38.487 -0.137 0.000 0.965 279 N HN 0.219 nan 8.380 nan 0.000 0.438 280 L N -0.501 120.571 121.223 -0.253 0.000 2.291 280 L HA -0.069 4.272 4.340 0.002 0.000 0.214 280 L C -0.027 176.780 176.870 -0.106 0.000 1.120 280 L CA 0.484 55.243 54.840 -0.134 0.000 0.799 280 L CB -0.589 41.495 42.059 0.040 0.000 0.925 280 L HN 0.292 nan 8.230 nan 0.000 0.446 281 H N 0.336 119.432 119.070 0.043 0.000 2.713 281 H HA -0.129 4.428 4.556 0.002 0.000 0.311 281 H C -0.223 175.096 175.328 -0.016 0.000 1.175 281 H CA 0.666 56.721 56.048 0.012 0.000 1.143 281 H CB -1.787 27.978 29.762 0.004 0.000 1.434 281 H HN 0.456 nan 8.280 nan 0.000 0.418 282 E N 0.187 120.426 120.200 0.065 0.000 2.372 282 E HA 0.339 4.690 4.350 0.002 0.000 0.279 282 E C -0.537 175.980 176.600 -0.139 0.000 0.946 282 E CA -0.699 55.648 56.400 -0.088 0.000 0.769 282 E CB 2.634 32.244 29.700 -0.150 0.000 1.230 282 E HN 0.144 nan 8.360 nan 0.000 0.442 283 D N 0.309 120.520 120.400 -0.314 0.000 2.228 283 D HA 0.494 5.135 4.640 0.002 0.000 0.247 283 D C -1.306 174.625 176.300 -0.614 0.000 0.995 283 D CA -0.194 53.636 54.000 -0.284 0.000 0.903 283 D CB 0.797 41.461 40.800 -0.228 0.000 1.205 283 D HN 0.229 nan 8.370 nan 0.000 0.459 284 Y N 0.793 120.965 120.300 -0.213 0.000 2.477 284 Y HA 0.352 4.903 4.550 0.002 0.000 0.347 284 Y C -0.404 175.292 175.900 -0.340 0.000 0.981 284 Y CA -1.125 56.840 58.100 -0.225 0.000 1.033 284 Y CB 1.057 39.417 38.460 -0.168 0.000 1.245 284 Y HN 0.270 nan 8.280 nan 0.000 0.455 285 Y N 3.875 124.053 120.300 -0.203 0.000 2.702 285 Y HA 0.047 4.598 4.550 0.002 0.000 0.336 285 Y C -1.804 173.879 175.900 -0.362 0.000 1.235 285 Y CA -1.292 56.550 58.100 -0.429 0.000 1.492 285 Y CB -0.109 37.976 38.460 -0.625 0.000 1.308 285 Y HN 0.305 nan 8.280 nan 0.000 0.589 286 P HA -0.033 nan 4.420 nan 0.000 0.271 286 P C 0.694 177.573 177.300 -0.703 0.000 1.233 286 P CA 0.274 62.929 63.100 -0.741 0.000 0.789 286 P CB 0.729 31.484 31.700 -1.575 0.000 0.951 287 G N 0.811 109.236 108.800 -0.626 0.000 2.475 287 G HA2 -0.248 3.713 3.960 0.002 0.000 0.220 287 G HA3 -0.248 3.713 3.960 0.002 0.000 0.220 287 G C 0.948 175.409 174.900 -0.732 0.000 1.125 287 G CA 0.529 45.430 45.100 -0.332 0.000 0.755 287 G HN 0.718 nan 8.290 nan 0.000 0.565 288 W N -1.273 119.361 121.300 -1.110 0.000 2.961 288 W HA 0.352 5.013 4.660 0.002 0.000 0.240 288 W C 1.116 177.362 176.519 -0.455 0.000 1.305 288 W CA -0.583 55.876 57.345 -1.477 0.000 1.465 288 W CB -0.552 28.216 29.460 -1.152 0.000 1.135 288 W HN 0.101 nan 8.180 nan 0.000 0.688 289 Y N 0.871 120.989 120.300 -0.303 0.000 2.529 289 Y HA 0.187 4.738 4.550 0.002 0.000 0.290 289 Y C 0.745 176.627 175.900 -0.029 0.000 1.177 289 Y CA -0.066 57.961 58.100 -0.122 0.000 1.305 289 Y CB -0.243 38.073 38.460 -0.240 0.000 1.047 289 Y HN -0.063 nan 8.280 nan 0.000 0.522 290 L N 0.204 121.521 121.223 0.155 0.000 2.287 290 L HA 0.369 4.710 4.340 0.002 0.000 0.287 290 L C 0.568 177.679 176.870 0.402 0.000 1.022 290 L CA -0.377 54.609 54.840 0.244 0.000 0.814 290 L CB 1.254 43.472 42.059 0.265 0.000 1.217 290 L HN 0.007 nan 8.230 nan 0.000 0.420 291 V N -0.303 119.790 119.914 0.298 0.000 3.432 291 V HA 0.372 4.493 4.120 0.002 0.000 0.298 291 V C 0.157 176.370 176.094 0.197 0.000 1.464 291 V CA -0.195 62.307 62.300 0.336 0.000 1.046 291 V CB 0.459 32.475 31.823 0.322 0.000 0.887 291 V HN 0.729 nan 8.190 nan 0.000 0.441 292 D N 1.693 122.174 120.400 0.134 0.000 2.393 292 D HA 0.190 4.831 4.640 0.002 0.000 0.232 292 D C 0.705 177.045 176.300 0.067 0.000 1.192 292 D CA 0.241 54.282 54.000 0.068 0.000 0.882 292 D CB 1.232 42.035 40.800 0.006 0.000 1.038 292 D HN 0.342 nan 8.370 nan 0.000 0.499 293 D N 2.247 122.686 120.400 0.065 0.000 2.203 293 D HA -0.188 4.453 4.640 0.002 0.000 0.199 293 D C 1.572 177.891 176.300 0.032 0.000 0.997 293 D CA 1.245 55.276 54.000 0.051 0.000 0.863 293 D CB 0.350 41.174 40.800 0.039 0.000 0.928 293 D HN 0.435 nan 8.370 nan 0.000 0.458 294 K N -0.208 120.200 120.400 0.013 0.000 2.283 294 K HA -0.019 4.302 4.320 0.002 0.000 0.202 294 K C 1.315 177.913 176.600 -0.003 0.000 1.048 294 K CA 0.613 56.899 56.287 -0.001 0.000 0.948 294 K CB 0.128 32.621 32.500 -0.013 0.000 0.742 294 K HN 0.279 nan 8.250 nan 0.000 0.458 295 L N 0.166 121.381 121.223 -0.015 0.000 2.667 295 L HA 0.104 4.445 4.340 0.002 0.000 0.232 295 L C 2.011 178.923 176.870 0.070 0.000 1.138 295 L CA -0.048 54.773 54.840 -0.031 0.000 0.921 295 L CB 0.040 41.959 42.059 -0.234 0.000 1.180 295 L HN 0.168 nan 8.230 nan 0.000 0.487 296 E N 1.492 121.744 120.200 0.088 0.000 2.153 296 E HA -0.180 4.171 4.350 0.002 0.000 0.194 296 E C 1.549 178.238 176.600 0.150 0.000 0.988 296 E CA 1.142 57.623 56.400 0.135 0.000 0.811 296 E CB 0.278 30.045 29.700 0.112 0.000 0.746 296 E HN 0.416 nan 8.360 nan 0.000 0.466 297 R N -0.725 119.848 120.500 0.121 0.000 2.507 297 R HA 0.278 4.619 4.340 0.002 0.000 0.298 297 R C 1.466 177.841 176.300 0.125 0.000 0.999 297 R CA 0.336 56.510 56.100 0.125 0.000 1.082 297 R CB 0.750 31.110 30.300 0.099 0.000 1.246 297 R HN 0.070 nan 8.270 nan 0.000 0.553 298 A N 0.972 123.879 122.820 0.145 0.000 2.019 298 A HA -0.048 4.273 4.320 0.002 0.000 0.219 298 A C 1.497 179.160 177.584 0.132 0.000 1.164 298 A CA 1.281 53.418 52.037 0.167 0.000 0.644 298 A CB -0.232 18.947 19.000 0.298 0.000 0.805 298 A HN 0.335 nan 8.150 nan 0.000 0.449 299 G N 0.521 109.394 108.800 0.122 0.000 2.915 299 G HA2 0.491 4.452 3.960 0.002 0.000 0.298 299 G HA3 0.491 4.452 3.960 0.002 0.000 0.298 299 G C -0.057 174.902 174.900 0.099 0.000 0.837 299 G CA -0.535 44.612 45.100 0.077 0.000 1.752 299 G HN 0.381 nan 8.290 nan 0.000 0.526 300 R N 1.900 122.450 120.500 0.084 0.000 2.584 300 R HA 0.238 4.579 4.340 0.002 0.000 0.276 300 R C -0.455 175.881 176.300 0.061 0.000 1.046 300 R CA -1.085 55.065 56.100 0.083 0.000 0.906 300 R CB 1.971 32.323 30.300 0.087 0.000 1.215 300 R HN 0.192 nan 8.270 nan 0.000 0.449 301 I N 2.960 123.563 120.570 0.055 0.000 2.826 301 I HA -0.071 4.100 4.170 0.002 0.000 0.295 301 I C 0.791 176.930 176.117 0.036 0.000 1.213 301 I CA 0.641 61.965 61.300 0.039 0.000 1.436 301 I CB -0.089 37.930 38.000 0.031 0.000 1.348 301 I HN 0.360 nan 8.210 nan 0.000 0.570 302 K N 6.758 127.177 120.400 0.031 0.000 2.383 302 K HA 0.149 4.470 4.320 0.002 0.000 0.286 302 K C -0.085 176.530 176.600 0.025 0.000 1.051 302 K CA -0.405 55.900 56.287 0.029 0.000 0.974 302 K CB 0.820 33.336 32.500 0.026 0.000 0.968 302 K HN 0.346 nan 8.250 nan 0.000 0.475 303 K N 2.715 123.131 120.400 0.026 0.000 2.208 303 K HA 0.356 4.677 4.320 0.002 0.000 0.247 303 K C 0.209 176.822 176.600 0.023 0.000 0.953 303 K CA -0.876 55.425 56.287 0.023 0.000 0.837 303 K CB 1.546 34.060 32.500 0.023 0.000 1.131 303 K HN 0.294 nan 8.250 nan 0.000 0.431 304 K N 0.000 120.412 120.400 0.020 0.000 2.780 304 K HA 0.000 4.321 4.320 0.002 0.000 0.191 304 K CA 0.000 56.298 56.287 0.019 0.000 0.838 304 K CB 0.000 32.509 32.500 0.016 0.000 1.064 304 K HN 0.000 nan 8.250 nan 0.000 0.543