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 3dee_1_A DATA FIRST_RESID 31 DATA SEQUENCE LNVYIRLIRN NIHSFIDRCY TETRQYFDSK EWSRLKEGFV RDARAQTPYF DATA SEQUENCE QEIPGEFLQY CQSLPLSDGI LALXDFEYTQ LLAEVAQIPD IPDIHYSNDS DATA SEQUENCE KYTPSPAAFI RQYRYDVTHD LQEAETALLI WRNAEDDVXY QTLDGFDXXL DATA SEQUENCE LEIXGSSALS FDTLAQTLVE FXPKADNWKN ILLGKWSGWI EQRIIIPSLS 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 31 L HA 0.000 nan 4.340 nan 0.000 0.249 31 L C 0.000 176.867 176.870 -0.006 0.000 1.165 31 L CA 0.000 54.833 54.840 -0.012 0.000 0.813 31 L CB 0.000 42.044 42.059 -0.024 0.000 0.961 32 N N 1.393 120.100 118.700 0.011 0.000 2.317 32 N HA 0.067 4.300 4.740 -0.846 0.000 0.245 32 N C 0.829 176.354 175.510 0.025 0.000 1.294 32 N CA -0.010 53.056 53.050 0.025 0.000 0.924 32 N CB 0.752 39.268 38.487 0.047 0.000 1.186 32 N HN 0.147 nan 8.380 nan 0.000 0.495 33 V N -0.122 119.813 119.914 0.035 0.000 2.594 33 V HA -0.210 3.403 4.120 -0.846 0.000 0.253 33 V C 1.587 177.707 176.094 0.043 0.000 1.069 33 V CA 1.591 63.907 62.300 0.026 0.000 1.082 33 V CB -1.255 30.584 31.823 0.026 0.000 0.680 33 V HN 0.714 nan 8.190 nan 0.000 0.469 34 Y N 0.265 120.546 120.300 -0.031 0.000 2.220 34 Y HA -0.120 3.914 4.550 -0.861 0.000 0.291 34 Y C 2.219 178.100 175.900 -0.031 0.000 1.129 34 Y CA 1.939 60.020 58.100 -0.033 0.000 1.161 34 Y CB -0.088 38.352 38.460 -0.032 0.000 0.997 34 Y HN 0.224 nan 8.280 nan 0.000 0.522 35 I N 0.523 121.022 120.570 -0.119 0.000 2.286 35 I HA -0.256 3.406 4.170 -0.846 0.000 0.248 35 I C 2.337 178.348 176.117 -0.178 0.000 1.115 35 I CA 1.443 62.636 61.300 -0.178 0.000 1.392 35 I CB -1.127 36.841 38.000 -0.054 0.000 1.065 35 I HN 0.309 nan 8.210 nan 0.000 0.418 36 R N 0.058 120.483 120.500 -0.125 0.000 2.090 36 R HA -0.143 3.690 4.340 -0.846 0.000 0.228 36 R C 2.227 178.445 176.300 -0.138 0.000 1.110 36 R CA 0.880 56.910 56.100 -0.116 0.000 0.973 36 R CB -0.413 29.839 30.300 -0.079 0.000 0.869 36 R HN 0.196 nan 8.270 nan 0.000 0.440 37 L N 1.866 122.996 121.223 -0.155 0.000 1.994 37 L HA -0.138 3.694 4.340 -0.846 0.000 0.208 37 L C 2.154 178.916 176.870 -0.181 0.000 1.071 37 L CA 1.629 56.378 54.840 -0.152 0.000 0.745 37 L CB -0.496 41.484 42.059 -0.131 0.000 0.892 37 L HN 0.200 nan 8.230 nan 0.000 0.431 38 I N -3.155 117.237 120.570 -0.298 0.000 2.394 38 I HA -0.219 3.443 4.170 -0.846 0.000 0.251 38 I C 2.436 178.516 176.117 -0.063 0.000 1.136 38 I CA 1.150 62.322 61.300 -0.212 0.000 1.425 38 I CB -0.637 37.161 38.000 -0.337 0.000 1.079 38 I HN 0.205 nan 8.210 nan 0.000 0.425 39 R N 1.262 121.704 120.500 -0.096 0.000 2.092 39 R HA -0.066 3.766 4.340 -0.846 0.000 0.231 39 R C 2.109 178.396 176.300 -0.022 0.000 1.119 39 R CA 1.547 57.626 56.100 -0.035 0.000 0.970 39 R CB -0.432 29.812 30.300 -0.093 0.000 0.864 39 R HN 0.468 nan 8.270 nan 0.000 0.440 40 N N 0.739 119.380 118.700 -0.098 0.000 2.244 40 N HA -0.111 4.121 4.740 -0.846 0.000 0.183 40 N C 1.203 176.752 175.510 0.065 0.000 1.016 40 N CA 1.096 54.096 53.050 -0.083 0.000 0.866 40 N CB -0.306 38.125 38.487 -0.094 0.000 0.980 40 N HN 0.196 nan 8.380 nan 0.000 0.430 41 N N 0.835 119.588 118.700 0.089 0.000 2.331 41 N HA 0.043 4.276 4.740 -0.846 0.000 0.180 41 N C 1.808 177.572 175.510 0.423 0.000 1.019 41 N CA 0.294 53.465 53.050 0.202 0.000 0.881 41 N CB -0.077 38.462 38.487 0.086 0.000 0.972 41 N HN 0.325 nan 8.380 nan 0.000 0.435 42 I N 0.392 121.170 120.570 0.346 0.000 2.163 42 I HA -0.252 3.411 4.170 -0.846 0.000 0.240 42 I C 2.085 178.326 176.117 0.206 0.000 1.081 42 I CA 1.039 62.520 61.300 0.301 0.000 1.353 42 I CB -0.354 37.780 38.000 0.224 0.000 1.054 42 I HN 0.279 nan 8.210 nan 0.000 0.407 43 H N 0.279 119.368 119.070 0.031 0.000 2.289 43 H HA -0.166 3.881 4.556 -0.848 0.000 0.296 43 H C 2.595 177.964 175.328 0.069 0.000 1.091 43 H CA 1.893 57.928 56.048 -0.022 0.000 1.274 43 H CB -0.080 29.670 29.762 -0.020 0.000 1.364 43 H HN 0.280 nan 8.280 nan 0.000 0.490 44 S N 0.558 116.416 115.700 0.263 0.000 2.383 44 S HA -0.150 3.812 4.470 -0.846 0.000 0.229 44 S C 1.864 176.647 174.600 0.305 0.000 1.030 44 S CA 0.939 59.282 58.200 0.239 0.000 1.002 44 S CB -0.344 62.974 63.200 0.196 0.000 0.829 44 S HN 0.274 nan 8.310 nan 0.000 0.467 45 F N 2.105 122.138 119.950 0.137 0.000 2.128 45 F HA 0.094 4.109 4.527 -0.854 0.000 0.295 45 F C 1.856 177.678 175.800 0.037 0.000 1.100 45 F CA 0.325 58.379 58.000 0.090 0.000 1.260 45 F CB -0.851 38.161 39.000 0.021 0.000 1.009 45 F HN 0.110 nan 8.300 nan 0.000 0.476 46 I N 0.225 120.801 120.570 0.010 0.000 2.163 46 I HA -0.341 3.321 4.170 -0.846 0.000 0.243 46 I C 2.054 178.309 176.117 0.230 0.000 1.085 46 I CA 1.719 62.983 61.300 -0.059 0.000 1.347 46 I CB -0.551 37.140 38.000 -0.515 0.000 1.044 46 I HN 0.025 nan 8.210 nan 0.000 0.408 47 D N 0.589 121.144 120.400 0.259 0.000 2.149 47 D HA -0.170 3.963 4.640 -0.846 0.000 0.198 47 D C 2.340 178.760 176.300 0.200 0.000 0.990 47 D CA 1.232 55.426 54.000 0.323 0.000 0.839 47 D CB -0.215 40.748 40.800 0.271 0.000 0.948 47 D HN 0.318 nan 8.370 nan 0.000 0.460 48 R N -0.325 120.283 120.500 0.180 0.000 2.073 48 R HA 0.015 3.848 4.340 -0.846 0.000 0.229 48 R C 2.417 178.744 176.300 0.044 0.000 1.120 48 R CA 0.927 57.107 56.100 0.134 0.000 0.967 48 R CB -0.332 30.091 30.300 0.206 0.000 0.862 48 R HN 0.219 nan 8.270 nan 0.000 0.436 49 C N -0.773 118.498 119.300 -0.048 0.000 2.467 49 C HA -0.012 3.940 4.460 -0.846 0.000 0.279 49 C C 0.884 175.614 174.990 -0.434 0.000 1.347 49 C CA 0.152 58.970 59.018 -0.333 0.000 1.748 49 C CB -0.479 26.861 27.740 -0.666 0.000 1.977 49 C HN 0.382 nan 8.230 nan 0.000 0.501 50 Y N 1.456 121.812 120.300 0.093 0.000 2.724 50 Y HA 0.168 4.208 4.550 -0.849 0.000 0.370 50 Y C 1.891 177.808 175.900 0.029 0.000 0.978 50 Y CA -0.195 57.983 58.100 0.130 0.000 1.443 50 Y CB -0.729 37.936 38.460 0.343 0.000 1.386 50 Y HN 0.331 nan 8.280 nan 0.000 0.557 51 T N -3.341 111.253 114.554 0.066 0.000 2.788 51 T HA -0.156 3.687 4.350 -0.846 0.000 0.268 51 T C 1.565 176.249 174.700 -0.026 0.000 1.044 51 T CA 1.479 63.572 62.100 -0.011 0.000 1.139 51 T CB 0.209 69.070 68.868 -0.013 0.000 0.867 51 T HN 0.247 nan 8.240 nan 0.000 0.454 52 E N 1.302 121.526 120.200 0.040 0.000 2.028 52 E HA -0.041 3.802 4.350 -0.846 0.000 0.190 52 E C 2.632 179.324 176.600 0.154 0.000 0.984 52 E CA 1.465 57.914 56.400 0.083 0.000 0.800 52 E CB -1.073 28.709 29.700 0.136 0.000 0.758 52 E HN 0.539 nan 8.360 nan 0.000 0.448 53 T N 1.437 116.112 114.554 0.201 0.000 2.665 53 T HA -0.255 3.587 4.350 -0.846 0.000 0.268 53 T C 2.201 177.009 174.700 0.180 0.000 1.035 53 T CA 2.735 65.000 62.100 0.275 0.000 1.151 53 T CB -0.654 68.413 68.868 0.332 0.000 0.862 53 T HN 0.376 nan 8.240 nan 0.000 0.438 54 R N 1.314 121.638 120.500 -0.294 0.000 2.139 54 R HA -0.148 3.684 4.340 -0.846 0.000 0.243 54 R C 2.124 178.222 176.300 -0.336 0.000 1.145 54 R CA 2.131 57.694 56.100 -0.895 0.000 0.976 54 R CB -1.534 nan 30.300 nan 0.000 0.866 54 R HN 0.670 nan 8.270 nan 0.000 0.449 55 Q N -1.428 118.258 119.800 -0.191 0.000 2.436 55 Q HA -0.015 3.818 4.340 -0.846 0.000 0.209 55 Q C 0.946 176.753 176.000 -0.323 0.000 0.965 55 Q CA 1.033 56.693 55.803 -0.238 0.000 0.910 55 Q CB 0.125 28.692 28.738 -0.284 0.000 0.980 55 Q HN 0.857 nan 8.270 nan 0.000 0.491 56 Y N -1.419 118.764 120.300 -0.196 0.000 2.466 56 Y HA 0.107 4.149 4.550 -0.846 0.000 0.272 56 Y C -0.047 175.498 175.900 -0.592 0.000 1.169 56 Y CA -0.040 57.820 58.100 -0.400 0.000 1.285 56 Y CB 0.489 38.635 38.460 -0.523 0.000 1.078 56 Y HN -0.063 nan 8.280 nan 0.000 0.523 57 F N -1.052 118.935 119.950 0.061 0.000 2.598 57 F HA 0.336 4.357 4.527 -0.844 0.000 0.327 57 F C 0.131 175.961 175.800 0.050 0.000 1.057 57 F CA -1.743 56.320 58.000 0.104 0.000 0.957 57 F CB 0.876 40.030 39.000 0.255 0.000 1.278 57 F HN -0.316 nan 8.300 nan 0.000 0.484 58 D N -0.403 120.178 120.400 0.301 0.000 2.354 58 D HA 0.244 4.377 4.640 -0.846 0.000 0.247 58 D C 0.780 177.215 176.300 0.224 0.000 1.138 58 D CA 0.099 54.211 54.000 0.187 0.000 0.958 58 D CB 1.316 42.211 40.800 0.158 0.000 1.144 58 D HN 0.441 nan 8.370 nan 0.000 0.458 59 S N 0.234 116.027 115.700 0.156 0.000 2.353 59 S HA -0.192 3.771 4.470 -0.846 0.000 0.222 59 S C 1.993 176.710 174.600 0.195 0.000 1.035 59 S CA 0.896 59.199 58.200 0.171 0.000 1.025 59 S CB -0.234 63.034 63.200 0.112 0.000 0.902 59 S HN 0.359 nan 8.310 nan 0.000 0.440 60 K N 1.180 121.668 120.400 0.147 0.000 2.057 60 K HA -0.032 3.781 4.320 -0.846 0.000 0.207 60 K C 2.180 178.858 176.600 0.131 0.000 1.049 60 K CA 1.271 57.630 56.287 0.120 0.000 0.931 60 K CB -0.661 31.893 32.500 0.090 0.000 0.714 60 K HN 0.631 nan 8.250 nan 0.000 0.440 61 E N -0.726 119.581 120.200 0.178 0.000 2.051 61 E HA -0.162 3.681 4.350 -0.846 0.000 0.192 61 E C 1.940 178.623 176.600 0.138 0.000 0.991 61 E CA 1.286 57.799 56.400 0.188 0.000 0.799 61 E CB -0.206 29.690 29.700 0.326 0.000 0.748 61 E HN 0.562 nan 8.360 nan 0.000 0.449 62 W N 1.553 122.850 121.300 -0.005 0.000 2.355 62 W HA -0.183 3.970 4.660 -0.845 0.000 0.309 62 W C 2.119 178.594 176.519 -0.073 0.000 1.206 62 W CA 1.558 58.845 57.345 -0.098 0.000 1.284 62 W CB -0.037 29.423 29.460 0.001 0.000 1.145 62 W HN 0.042 nan 8.180 nan 0.000 0.502 63 S N 0.714 116.437 115.700 0.040 0.000 2.370 63 S HA -0.207 3.756 4.470 -0.846 0.000 0.226 63 S C 1.661 176.203 174.600 -0.097 0.000 1.033 63 S CA 1.542 59.714 58.200 -0.047 0.000 1.011 63 S CB -0.468 62.775 63.200 0.072 0.000 0.852 63 S HN 0.318 nan 8.310 nan 0.000 0.457 64 R N 0.763 121.235 120.500 -0.045 0.000 2.083 64 R HA -0.016 3.817 4.340 -0.846 0.000 0.237 64 R C 2.313 178.572 176.300 -0.069 0.000 1.137 64 R CA 1.149 57.229 56.100 -0.033 0.000 0.951 64 R CB -0.679 29.625 30.300 0.005 0.000 0.851 64 R HN 0.339 nan 8.270 nan 0.000 0.434 65 L N 1.000 122.136 121.223 -0.146 0.000 2.013 65 L HA -0.265 3.568 4.340 -0.846 0.000 0.212 65 L C 2.405 179.225 176.870 -0.084 0.000 1.073 65 L CA 1.712 56.481 54.840 -0.118 0.000 0.753 65 L CB -0.280 41.586 42.059 -0.322 0.000 0.890 65 L HN 0.183 nan 8.230 nan 0.000 0.432 66 K N -0.795 119.376 120.400 -0.382 0.000 2.057 66 K HA -0.151 3.662 4.320 -0.846 0.000 0.206 66 K C 2.054 178.460 176.600 -0.323 0.000 1.050 66 K CA 0.972 56.928 56.287 -0.552 0.000 0.935 66 K CB -0.016 31.908 32.500 -0.960 0.000 0.715 66 K HN 0.205 nan 8.250 nan 0.000 0.439 67 E N 0.061 120.160 120.200 -0.168 0.000 2.110 67 E HA -0.126 3.716 4.350 -0.846 0.000 0.193 67 E C 2.141 178.697 176.600 -0.075 0.000 0.988 67 E CA 1.244 57.618 56.400 -0.043 0.000 0.804 67 E CB -0.284 29.418 29.700 0.004 0.000 0.745 67 E HN 0.457 nan 8.360 nan 0.000 0.458 68 G N 0.558 109.323 108.800 -0.058 0.000 2.404 68 G HA2 -0.257 3.195 3.960 -0.846 0.000 0.215 68 G HA3 -0.257 3.195 3.960 -0.846 0.000 0.215 68 G C 1.480 176.172 174.900 -0.347 0.000 1.174 68 G CA 0.514 45.591 45.100 -0.037 0.000 0.780 68 G HN 0.259 nan 8.290 nan 0.000 0.537 69 F N 1.515 121.020 119.950 -0.741 0.000 2.095 69 F HA -0.099 3.917 4.527 -0.851 0.000 0.298 69 F C 2.645 178.154 175.800 -0.485 0.000 1.104 69 F CA 1.360 58.761 58.000 -0.999 0.000 1.232 69 F CB -0.553 38.099 39.000 -0.579 0.000 0.987 69 F HN 0.003 nan 8.300 nan 0.000 0.475 70 V N 0.889 120.521 119.914 -0.471 0.000 2.568 70 V HA -0.285 3.328 4.120 -0.846 0.000 0.253 70 V C 2.307 178.207 176.094 -0.324 0.000 1.072 70 V CA 2.216 64.280 62.300 -0.394 0.000 1.084 70 V CB -0.607 31.154 31.823 -0.104 0.000 0.676 70 V HN 0.321 nan 8.190 nan 0.000 0.469 71 R N -0.559 119.784 120.500 -0.261 0.000 2.297 71 R HA 0.095 3.928 4.340 -0.846 0.000 0.197 71 R C 0.469 176.657 176.300 -0.187 0.000 0.943 71 R CA 0.038 56.032 56.100 -0.175 0.000 1.038 71 R CB 0.040 30.279 30.300 -0.102 0.000 0.957 71 R HN 0.510 nan 8.270 nan 0.000 0.484 72 D N -0.647 119.572 120.400 -0.300 0.000 2.253 72 D HA 0.222 4.354 4.640 -0.846 0.000 0.249 72 D C 0.900 177.062 176.300 -0.230 0.000 1.049 72 D CA -0.070 53.798 54.000 -0.219 0.000 0.929 72 D CB 1.300 41.956 40.800 -0.239 0.000 1.176 72 D HN 0.011 nan 8.370 nan 0.000 0.437 73 A N 2.875 125.631 122.820 -0.107 0.000 2.024 73 A HA -0.190 3.623 4.320 -0.846 0.000 0.220 73 A C 1.968 179.504 177.584 -0.081 0.000 1.164 73 A CA 1.249 53.240 52.037 -0.076 0.000 0.643 73 A CB -0.392 18.596 19.000 -0.020 0.000 0.806 73 A HN 0.669 nan 8.150 nan 0.000 0.451 74 R N -0.618 119.840 120.500 -0.071 0.000 2.148 74 R HA -0.008 3.825 4.340 -0.846 0.000 0.227 74 R C 1.949 178.176 176.300 -0.122 0.000 1.103 74 R CA 0.988 57.093 56.100 0.008 0.000 0.983 74 R CB -0.330 30.103 30.300 0.222 0.000 0.874 74 R HN 0.463 nan 8.270 nan 0.000 0.451 75 A N 0.779 123.283 122.820 -0.528 0.000 2.259 75 A HA -0.005 3.808 4.320 -0.846 0.000 0.208 75 A C 1.155 178.583 177.584 -0.261 0.000 1.201 75 A CA 0.363 52.014 52.037 -0.644 0.000 0.824 75 A CB 0.203 18.470 19.000 -1.222 0.000 0.838 75 A HN 0.112 nan 8.150 nan 0.000 0.485 76 Q N -0.182 119.527 119.800 -0.152 0.000 2.280 76 Q HA 0.048 3.881 4.340 -0.846 0.000 0.201 76 Q C 0.537 176.530 176.000 -0.012 0.000 0.890 76 Q CA 0.206 55.966 55.803 -0.073 0.000 0.947 76 Q CB -0.612 28.090 28.738 -0.060 0.000 1.081 76 Q HN 0.451 nan 8.270 nan 0.000 0.502 77 T N 3.323 117.892 114.554 0.024 0.000 2.928 77 T HA 0.076 3.919 4.350 -0.846 0.000 0.305 77 T C -1.408 173.320 174.700 0.046 0.000 1.035 77 T CA -1.063 61.087 62.100 0.083 0.000 1.145 77 T CB 0.777 69.748 68.868 0.173 0.000 0.963 77 T HN 0.084 nan 8.240 nan 0.000 0.545 78 P HA 0.072 nan 4.420 nan 0.000 0.245 78 P C -0.716 176.425 177.300 -0.266 0.000 1.212 78 P CA 0.411 63.391 63.100 -0.201 0.000 0.774 78 P CB 0.012 31.485 31.700 -0.377 0.000 0.999 79 Y N -0.752 119.632 120.300 0.142 0.000 2.417 79 Y HA 0.250 4.838 4.550 0.063 0.000 0.336 79 Y C 1.378 177.414 175.900 0.227 0.000 0.961 79 Y CA -1.151 57.051 58.100 0.170 0.000 1.215 79 Y CB 0.201 38.742 38.460 0.134 0.000 1.120 79 Y HN -0.230 nan 8.280 nan 0.000 0.499 80 F N 2.947 123.033 119.950 0.226 0.000 2.192 80 F HA -0.288 3.719 4.527 -0.868 0.000 0.301 80 F C 2.340 178.342 175.800 0.337 0.000 1.079 80 F CA 1.994 60.127 58.000 0.222 0.000 1.303 80 F CB 0.120 39.186 39.000 0.110 0.000 1.024 80 F HN 0.661 nan 8.300 nan 0.000 0.494 81 Q N -0.119 119.878 119.800 0.327 0.000 2.226 81 Q HA -0.212 3.620 4.340 -0.846 0.000 0.204 81 Q C 1.383 177.515 176.000 0.219 0.000 0.975 81 Q CA 1.855 57.823 55.803 0.274 0.000 0.866 81 Q CB -0.847 28.033 28.738 0.237 0.000 0.915 81 Q HN 0.559 nan 8.270 nan 0.000 0.440 82 E N 0.278 120.599 120.200 0.202 0.000 2.502 82 E HA 0.012 3.854 4.350 -0.846 0.000 0.194 82 E C 1.715 178.376 176.600 0.102 0.000 1.062 82 E CA -0.194 56.300 56.400 0.156 0.000 0.867 82 E CB 0.208 30.019 29.700 0.185 0.000 0.888 82 E HN 0.352 nan 8.360 nan 0.000 0.510 83 I N 1.371 121.976 120.570 0.060 0.000 2.142 83 I HA -0.155 3.508 4.170 -0.846 0.000 0.240 83 I C -0.630 175.397 176.117 -0.150 0.000 1.078 83 I CA 1.204 62.513 61.300 0.016 0.000 1.343 83 I CB -2.044 35.942 38.000 -0.023 0.000 1.046 83 I HN 0.011 nan 8.210 nan 0.000 0.405 84 P HA -0.126 nan 4.420 nan 0.000 0.216 84 P C 1.671 178.803 177.300 -0.279 0.000 1.153 84 P CA 1.772 64.710 63.100 -0.270 0.000 0.858 84 P CB -0.229 31.260 31.700 -0.352 0.000 0.789 85 G N -0.374 108.168 108.800 -0.430 0.000 2.421 85 G HA2 -0.192 3.260 3.960 -0.846 0.000 0.217 85 G HA3 -0.192 3.260 3.960 -0.846 0.000 0.217 85 G C 1.507 176.224 174.900 -0.305 0.000 1.143 85 G CA 0.434 45.138 45.100 -0.660 0.000 0.784 85 G HN 0.201 nan 8.290 nan 0.000 0.541 86 E N 0.047 120.175 120.200 -0.120 0.000 2.152 86 E HA -0.041 3.801 4.350 -0.846 0.000 0.192 86 E C 2.015 178.530 176.600 -0.141 0.000 0.983 86 E CA 0.219 56.633 56.400 0.023 0.000 0.818 86 E CB -0.292 29.575 29.700 0.278 0.000 0.758 86 E HN 0.442 nan 8.360 nan 0.000 0.467 87 F N 1.614 121.111 119.950 -0.755 0.000 2.171 87 F HA -0.168 3.850 4.527 -0.848 0.000 0.300 87 F C 2.117 177.559 175.800 -0.597 0.000 1.090 87 F CA 0.687 57.980 58.000 -1.178 0.000 1.293 87 F CB -0.266 38.013 39.000 -1.201 0.000 1.013 87 F HN -0.003 nan 8.300 nan 0.000 0.486 88 L N 0.671 121.576 121.223 -0.529 0.000 2.046 88 L HA -0.214 3.619 4.340 -0.846 0.000 0.208 88 L C 2.288 178.933 176.870 -0.376 0.000 1.077 88 L CA 1.917 56.448 54.840 -0.515 0.000 0.747 88 L CB -1.039 40.799 42.059 -0.368 0.000 0.896 88 L HN 0.263 nan 8.230 nan 0.000 0.432 89 Q N -2.139 117.512 119.800 -0.248 0.000 2.167 89 Q HA -0.242 3.590 4.340 -0.846 0.000 0.202 89 Q C 2.111 178.043 176.000 -0.114 0.000 0.970 89 Q CA 1.716 57.434 55.803 -0.141 0.000 0.855 89 Q CB -0.416 28.286 28.738 -0.059 0.000 0.911 89 Q HN 0.615 nan 8.270 nan 0.000 0.438 90 Y N 0.753 120.925 120.300 -0.214 0.000 2.128 90 Y HA -0.307 3.736 4.550 -0.844 0.000 0.284 90 Y C 2.223 177.959 175.900 -0.274 0.000 1.154 90 Y CA 1.319 59.329 58.100 -0.150 0.000 1.149 90 Y CB -0.558 37.905 38.460 0.005 0.000 0.976 90 Y HN 0.109 nan 8.280 nan 0.000 0.505 91 C N 0.529 119.507 119.300 -0.538 0.000 2.422 91 C HA -0.208 3.745 4.460 -0.846 0.000 0.279 91 C C 2.533 177.275 174.990 -0.414 0.000 1.305 91 C CA 1.456 60.115 59.018 -0.599 0.000 1.757 91 C CB -1.257 26.046 27.740 -0.729 0.000 1.962 91 C HN 0.637 nan 8.230 nan 0.000 0.499 92 Q N 0.786 120.392 119.800 -0.323 0.000 2.297 92 Q HA -0.103 3.730 4.340 -0.846 0.000 0.204 92 Q C 2.279 178.160 176.000 -0.198 0.000 0.962 92 Q CA 1.668 57.339 55.803 -0.220 0.000 0.879 92 Q CB -0.096 28.544 28.738 -0.162 0.000 0.947 92 Q HN 0.865 nan 8.270 nan 0.000 0.462 93 S N -0.342 115.214 115.700 -0.240 0.000 2.478 93 S HA 0.045 4.008 4.470 -0.846 0.000 0.222 93 S C 1.825 176.279 174.600 -0.244 0.000 1.008 93 S CA -0.057 58.022 58.200 -0.202 0.000 0.928 93 S CB -0.148 62.951 63.200 -0.168 0.000 0.781 93 S HN 0.229 nan 8.310 nan 0.000 0.518 94 L N 1.800 122.810 121.223 -0.356 0.000 1.990 94 L HA 0.059 3.892 4.340 -0.846 0.000 0.213 94 L C -1.065 175.691 176.870 -0.190 0.000 1.072 94 L CA 0.832 55.476 54.840 -0.326 0.000 0.755 94 L CB -1.555 40.271 42.059 -0.388 0.000 0.889 94 L HN 0.420 nan 8.230 nan 0.000 0.432 95 P HA 0.337 nan 4.420 nan 0.000 0.292 95 P C -0.654 176.554 177.300 -0.154 0.000 1.300 95 P CA -0.538 62.456 63.100 -0.178 0.000 0.900 95 P CB 1.638 33.259 31.700 -0.131 0.000 1.139 96 L N 0.586 121.707 121.223 -0.170 0.000 2.479 96 L HA 0.261 4.094 4.340 -0.846 0.000 0.248 96 L C 1.422 178.226 176.870 -0.109 0.000 1.205 96 L CA -0.633 54.144 54.840 -0.105 0.000 0.817 96 L CB 0.163 42.172 42.059 -0.083 0.000 1.162 96 L HN 0.558 nan 8.230 nan 0.000 0.486 97 S N -1.040 114.599 115.700 -0.102 0.000 2.572 97 S HA -0.042 3.920 4.470 -0.846 0.000 0.267 97 S C 0.507 174.973 174.600 -0.224 0.000 1.361 97 S CA -0.485 57.624 58.200 -0.151 0.000 1.009 97 S CB 0.624 63.716 63.200 -0.180 0.000 0.888 97 S HN 0.564 nan 8.310 nan 0.000 0.553 98 D N 1.827 122.073 120.400 -0.257 0.000 2.178 98 D HA 0.041 4.174 4.640 -0.846 0.000 0.202 98 D C 2.087 177.971 176.300 -0.695 0.000 0.974 98 D CA 1.517 55.325 54.000 -0.321 0.000 0.841 98 D CB -0.966 39.768 40.800 -0.110 0.000 0.953 98 D HN 0.761 nan 8.370 nan 0.000 0.478 99 G N 0.937 109.132 108.800 -1.009 0.000 2.402 99 G HA2 -0.169 3.284 3.960 -0.846 0.000 0.216 99 G HA3 -0.169 3.284 3.960 -0.846 0.000 0.216 99 G C 1.587 176.139 174.900 -0.579 0.000 1.162 99 G CA 0.123 44.591 45.100 -1.054 0.000 0.777 99 G HN 0.166 nan 8.290 nan 0.000 0.539 100 I N 0.814 121.117 120.570 -0.446 0.000 2.252 100 I HA -0.051 3.612 4.170 -0.846 0.000 0.245 100 I C 2.815 178.797 176.117 -0.225 0.000 1.102 100 I CA 0.826 61.943 61.300 -0.306 0.000 1.385 100 I CB -0.946 36.962 38.000 -0.154 0.000 1.064 100 I HN 0.159 nan 8.210 nan 0.000 0.414 101 L N 0.571 121.655 121.223 -0.231 0.000 2.083 101 L HA -0.182 3.650 4.340 -0.846 0.000 0.209 101 L C 2.787 179.565 176.870 -0.154 0.000 1.083 101 L CA 1.300 56.031 54.840 -0.181 0.000 0.752 101 L CB -0.611 41.355 42.059 -0.156 0.000 0.899 101 L HN 0.186 nan 8.230 nan 0.000 0.433 102 A N -0.253 122.438 122.820 -0.215 0.000 1.898 102 A HA -0.102 3.711 4.320 -0.846 0.000 0.216 102 A C 1.320 178.635 177.584 -0.448 0.000 1.181 102 A CA 0.635 52.484 52.037 -0.312 0.000 0.620 102 A CB -0.521 18.326 19.000 -0.256 0.000 0.819 102 A HN 0.209 nan 8.150 nan 0.000 0.442 106 F N 3.164 123.090 119.950 -0.040 0.000 2.065 106 F HA -0.084 3.936 4.527 -0.844 0.000 0.298 106 F C 2.175 177.962 175.800 -0.021 0.000 1.112 106 F CA 2.307 60.284 58.000 -0.038 0.000 1.212 106 F CB -0.316 38.535 39.000 -0.249 0.000 0.975 106 F HN 0.020 nan 8.300 nan 0.000 0.476 107 E N -1.396 118.748 120.200 -0.095 0.000 2.077 107 E HA -0.283 3.560 4.350 -0.846 0.000 0.193 107 E C 2.146 178.616 176.600 -0.217 0.000 0.989 107 E CA 1.535 57.797 56.400 -0.229 0.000 0.800 107 E CB -0.659 29.012 29.700 -0.049 0.000 0.746 107 E HN 0.566 nan 8.360 nan 0.000 0.452 108 Y N 1.832 122.015 120.300 -0.194 0.000 2.181 108 Y HA -0.218 3.821 4.550 -0.851 0.000 0.288 108 Y C 2.367 178.126 175.900 -0.235 0.000 1.146 108 Y CA 1.724 59.693 58.100 -0.218 0.000 1.164 108 Y CB -0.497 37.934 38.460 -0.048 0.000 0.982 108 Y HN -0.072 nan 8.280 nan 0.000 0.515 109 T N 0.461 114.856 114.554 -0.264 0.000 2.788 109 T HA -0.226 3.616 4.350 -0.846 0.000 0.268 109 T C 1.736 176.184 174.700 -0.419 0.000 1.044 109 T CA 1.768 63.609 62.100 -0.432 0.000 1.139 109 T CB -0.206 68.558 68.868 -0.173 0.000 0.867 109 T HN 0.478 nan 8.240 nan 0.000 0.454 110 Q N 0.159 119.746 119.800 -0.355 0.000 2.084 110 Q HA -0.068 3.765 4.340 -0.846 0.000 0.202 110 Q C 2.333 178.179 176.000 -0.256 0.000 0.978 110 Q CA 1.114 56.742 55.803 -0.293 0.000 0.844 110 Q CB -0.360 28.171 28.738 -0.344 0.000 0.898 110 Q HN 0.322 nan 8.270 nan 0.000 0.426 111 L N 0.649 121.685 121.223 -0.311 0.000 2.083 111 L HA -0.149 3.684 4.340 -0.846 0.000 0.209 111 L C 1.896 178.595 176.870 -0.285 0.000 1.083 111 L CA 1.513 56.198 54.840 -0.258 0.000 0.752 111 L CB -0.350 41.553 42.059 -0.260 0.000 0.899 111 L HN 0.210 nan 8.230 nan 0.000 0.433 112 L N -0.772 120.160 121.223 -0.486 0.000 2.187 112 L HA -0.192 3.641 4.340 -0.846 0.000 0.213 112 L C 2.529 179.350 176.870 -0.082 0.000 1.100 112 L CA 1.095 55.684 54.840 -0.419 0.000 0.765 112 L CB -0.821 40.747 42.059 -0.819 0.000 0.904 112 L HN 0.407 nan 8.230 nan 0.000 0.437 113 A N -0.327 122.469 122.820 -0.041 0.000 1.935 113 A HA -0.163 3.650 4.320 -0.846 0.000 0.214 113 A C 2.165 179.781 177.584 0.053 0.000 1.178 113 A CA 1.146 53.278 52.037 0.159 0.000 0.640 113 A CB -0.254 18.838 19.000 0.153 0.000 0.825 113 A HN 0.337 nan 8.150 nan 0.000 0.447 114 E N -0.007 120.179 120.200 -0.023 0.000 2.118 114 E HA -0.123 3.720 4.350 -0.846 0.000 0.195 114 E C 1.423 178.025 176.600 0.004 0.000 0.992 114 E CA 1.852 58.239 56.400 -0.022 0.000 0.804 114 E CB -0.240 29.434 29.700 -0.043 0.000 0.741 114 E HN 0.218 nan 8.360 nan 0.000 0.458 115 V N 0.252 120.170 119.914 0.006 0.000 3.644 115 V HA 0.341 3.953 4.120 -0.846 0.000 0.267 115 V C 0.791 176.910 176.094 0.042 0.000 1.277 115 V CA 0.420 62.734 62.300 0.024 0.000 1.096 115 V CB -0.232 31.603 31.823 0.020 0.000 0.828 115 V HN 0.390 nan 8.190 nan 0.000 0.446 116 A N 0.391 123.251 122.820 0.067 0.000 2.498 116 A HA 0.276 4.089 4.320 -0.846 0.000 0.239 116 A C 0.329 177.941 177.584 0.047 0.000 1.068 116 A CA 0.541 52.627 52.037 0.081 0.000 0.766 116 A CB 0.173 19.251 19.000 0.130 0.000 1.003 116 A HN 0.327 nan 8.150 nan 0.000 0.497 117 Q N 2.262 122.083 119.800 0.036 0.000 2.296 117 Q HA 0.520 4.352 4.340 -0.846 0.000 0.257 117 Q C -0.813 175.192 176.000 0.008 0.000 0.942 117 Q CA -0.083 55.733 55.803 0.021 0.000 0.939 117 Q CB 0.535 29.285 28.738 0.020 0.000 1.198 117 Q HN 0.592 nan 8.270 nan 0.000 0.429 118 I N 6.936 127.509 120.570 0.005 0.000 2.330 118 I HA 0.390 4.053 4.170 -0.846 0.000 0.289 118 I C -1.700 174.411 176.117 -0.010 0.000 1.001 118 I CA -2.372 58.923 61.300 -0.008 0.000 1.193 118 I CB 1.904 39.904 38.000 -0.001 0.000 1.345 118 I HN 0.640 nan 8.210 nan 0.000 0.461 119 P HA 0.030 nan 4.420 nan 0.000 0.266 119 P C -0.189 177.102 177.300 -0.014 0.000 1.186 119 P CA 0.031 63.120 63.100 -0.017 0.000 0.767 119 P CB 0.147 31.829 31.700 -0.030 0.000 0.820 120 D N 2.082 122.481 120.400 -0.002 0.000 2.458 120 D HA 0.199 4.332 4.640 -0.846 0.000 0.243 120 D C -0.030 176.274 176.300 0.007 0.000 1.146 120 D CA -0.034 53.971 54.000 0.008 0.000 0.877 120 D CB -0.077 40.732 40.800 0.015 0.000 1.176 120 D HN 0.192 nan 8.370 nan 0.000 0.461 121 I N 2.998 123.577 120.570 0.016 0.000 2.355 121 I HA 0.336 3.999 4.170 -0.846 0.000 0.288 121 I C -1.976 174.198 176.117 0.095 0.000 0.999 121 I CA -2.761 58.555 61.300 0.028 0.000 1.163 121 I CB 1.392 39.380 38.000 -0.020 0.000 1.316 121 I HN 0.301 nan 8.210 nan 0.000 0.454 122 P HA 0.055 nan 4.420 nan 0.000 0.266 122 P C -0.475 176.933 177.300 0.181 0.000 1.195 122 P CA -0.169 63.011 63.100 0.133 0.000 0.768 122 P CB 0.454 32.225 31.700 0.118 0.000 0.838 123 D N 2.980 123.443 120.400 0.105 0.000 2.563 123 D HA 0.190 4.323 4.640 -0.846 0.000 0.222 123 D C 0.118 176.434 176.300 0.026 0.000 1.145 123 D CA -0.145 53.913 54.000 0.098 0.000 1.001 123 D CB -0.687 40.156 40.800 0.072 0.000 1.049 123 D HN 0.296 nan 8.370 nan 0.000 0.515 124 I N -1.606 118.923 120.570 -0.067 0.000 3.522 124 I HA 0.559 4.222 4.170 -0.846 0.000 0.292 124 I C -0.419 175.523 176.117 -0.292 0.000 1.147 124 I CA -1.295 59.886 61.300 -0.198 0.000 1.032 124 I CB 1.489 39.316 38.000 -0.289 0.000 1.337 124 I HN -0.069 nan 8.210 nan 0.000 0.496 125 H N 0.274 119.141 119.070 -0.339 0.000 2.620 125 H HA 0.459 4.507 4.556 -0.845 0.000 0.313 125 H C -1.841 173.273 175.328 -0.358 0.000 1.075 125 H CA 0.039 55.953 56.048 -0.224 0.000 1.397 125 H CB 0.511 30.213 29.762 -0.100 0.000 1.446 125 H HN 0.419 nan 8.280 nan 0.000 0.493 126 Y N 3.590 123.757 120.300 -0.223 0.000 2.345 126 Y HA 0.200 4.243 4.550 -0.845 0.000 0.331 126 Y C 0.504 176.359 175.900 -0.076 0.000 0.959 126 Y CA -0.733 57.354 58.100 -0.020 0.000 1.204 126 Y CB 1.236 39.751 38.460 0.091 0.000 1.135 126 Y HN 0.716 nan 8.280 nan 0.000 0.477 127 S N 1.021 116.862 115.700 0.234 0.000 2.640 127 S HA 0.154 4.117 4.470 -0.846 0.000 0.262 127 S C 0.692 175.443 174.600 0.251 0.000 1.232 127 S CA -0.670 57.671 58.200 0.235 0.000 0.988 127 S CB 0.593 63.954 63.200 0.269 0.000 1.034 127 S HN 0.649 nan 8.310 nan 0.000 0.569 128 N N 0.352 119.164 118.700 0.186 0.000 2.449 128 N HA 0.060 4.293 4.740 -0.846 0.000 0.191 128 N C 0.284 175.900 175.510 0.177 0.000 1.161 128 N CA 0.474 53.628 53.050 0.172 0.000 0.863 128 N CB -0.314 38.242 38.487 0.114 0.000 0.980 128 N HN 0.748 nan 8.380 nan 0.000 0.458 129 D N -0.868 119.641 120.400 0.183 0.000 2.367 129 D HA 0.108 4.240 4.640 -0.846 0.000 0.207 129 D C -0.315 176.104 176.300 0.198 0.000 1.034 129 D CA 0.194 54.286 54.000 0.153 0.000 0.861 129 D CB 0.375 41.248 40.800 0.123 0.000 0.943 129 D HN -0.159 nan 8.370 nan 0.000 0.515 130 S N 0.834 116.701 115.700 0.279 0.000 2.528 130 S HA 0.177 4.140 4.470 -0.846 0.000 0.277 130 S C -0.007 174.821 174.600 0.380 0.000 1.297 130 S CA -0.450 57.933 58.200 0.306 0.000 1.052 130 S CB 1.009 64.434 63.200 0.374 0.000 0.917 130 S HN 0.093 nan 8.310 nan 0.000 0.492 131 K N 2.175 122.718 120.400 0.238 0.000 2.326 131 K HA 0.244 4.057 4.320 -0.846 0.000 0.275 131 K C -1.076 175.620 176.600 0.161 0.000 1.018 131 K CA 0.125 56.568 56.287 0.261 0.000 0.962 131 K CB 0.426 33.011 32.500 0.141 0.000 0.953 131 K HN 0.490 nan 8.250 nan 0.000 0.475 132 Y N -0.325 120.085 120.300 0.184 0.000 2.562 132 Y HA 0.344 4.387 4.550 -0.845 0.000 0.343 132 Y C 0.448 176.369 175.900 0.036 0.000 1.025 132 Y CA -0.636 57.499 58.100 0.058 0.000 1.082 132 Y CB 2.492 40.936 38.460 -0.026 0.000 1.264 132 Y HN 0.508 nan 8.280 nan 0.000 0.478 133 T N 3.096 117.693 114.554 0.071 0.000 2.903 133 T HA 0.561 4.404 4.350 -0.846 0.000 0.299 133 T C -3.010 171.668 174.700 -0.038 0.000 1.093 133 T CA -2.454 59.654 62.100 0.014 0.000 1.002 133 T CB 1.508 70.355 68.868 -0.035 0.000 1.127 133 T HN 0.225 nan 8.240 nan 0.000 0.488 134 P HA 0.293 nan 4.420 nan 0.000 0.272 134 P C -0.675 176.528 177.300 -0.163 0.000 1.223 134 P CA -0.322 62.681 63.100 -0.161 0.000 0.784 134 P CB 0.299 31.882 31.700 -0.195 0.000 0.923 135 S N 3.397 118.987 115.700 -0.182 0.000 2.560 135 S HA 0.087 4.049 4.470 -0.846 0.000 0.284 135 S C -1.360 173.128 174.600 -0.187 0.000 1.327 135 S CA -0.538 57.576 58.200 -0.143 0.000 1.055 135 S CB -0.440 62.702 63.200 -0.096 0.000 0.868 135 S HN 0.430 nan 8.310 nan 0.000 0.506 136 P HA 0.023 nan 4.420 nan 0.000 0.228 136 P C 0.558 177.697 177.300 -0.268 0.000 1.151 136 P CA 0.584 63.569 63.100 -0.192 0.000 0.770 136 P CB -0.023 31.619 31.700 -0.096 0.000 0.786 137 A N -1.090 121.634 122.820 -0.161 0.000 2.337 137 A HA 0.525 4.338 4.320 -0.846 0.000 0.227 137 A C 0.985 178.527 177.584 -0.070 0.000 1.259 137 A CA 0.006 52.018 52.037 -0.042 0.000 0.870 137 A CB -0.514 18.530 19.000 0.072 0.000 0.927 137 A HN 0.195 nan 8.150 nan 0.000 0.497 138 A N -0.050 122.558 122.820 -0.354 0.000 2.288 138 A HA 0.759 4.572 4.320 -0.846 0.000 0.320 138 A C -0.988 176.280 177.584 -0.526 0.000 1.217 138 A CA -0.331 51.573 52.037 -0.221 0.000 0.840 138 A CB 0.321 19.188 19.000 -0.220 0.000 1.179 138 A HN 0.247 nan 8.150 nan 0.000 0.504 139 F N 1.447 121.431 119.950 0.057 0.000 2.556 139 F HA 0.530 4.549 4.527 -0.847 0.000 0.314 139 F C -0.050 175.778 175.800 0.046 0.000 1.106 139 F CA -0.492 57.532 58.000 0.040 0.000 0.911 139 F CB 2.056 41.088 39.000 0.052 0.000 1.190 139 F HN 0.360 nan 8.300 nan 0.000 0.448 140 I N 4.449 125.120 120.570 0.169 0.000 2.321 140 I HA 0.442 4.105 4.170 -0.846 0.000 0.291 140 I C -0.351 175.802 176.117 0.061 0.000 0.998 140 I CA -0.639 60.714 61.300 0.087 0.000 1.227 140 I CB 0.753 38.765 38.000 0.021 0.000 1.368 140 I HN 0.409 nan 8.210 nan 0.000 0.466 141 R N 5.685 126.189 120.500 0.006 0.000 2.670 141 R HA 0.521 4.354 4.340 -0.846 0.000 0.289 141 R C -1.034 175.034 176.300 -0.387 0.000 0.965 141 R CA -0.840 55.131 56.100 -0.215 0.000 0.899 141 R CB 2.093 32.281 30.300 -0.187 0.000 1.173 141 R HN 0.579 nan 8.270 nan 0.000 0.456 142 Q N 2.849 122.319 119.800 -0.551 0.000 2.327 142 Q HA 0.428 4.261 4.340 -0.846 0.000 0.270 142 Q C -1.155 174.541 176.000 -0.506 0.000 1.022 142 Q CA -0.573 54.993 55.803 -0.395 0.000 0.773 142 Q CB 2.014 30.645 28.738 -0.178 0.000 1.251 142 Q HN 0.398 nan 8.270 nan 0.000 0.457 143 Y N -0.065 120.239 120.300 0.007 0.000 2.485 143 Y HA 0.378 4.420 4.550 -0.847 0.000 0.345 143 Y C 0.881 176.774 175.900 -0.011 0.000 0.998 143 Y CA -1.197 56.917 58.100 0.024 0.000 1.059 143 Y CB 1.440 39.909 38.460 0.015 0.000 1.234 143 Y HN 0.448 nan 8.280 nan 0.000 0.461 144 R N 0.752 121.350 120.500 0.163 0.000 2.310 144 R HA 0.163 3.995 4.340 -0.846 0.000 0.202 144 R C -1.050 174.956 176.300 -0.489 0.000 0.933 144 R CA 0.295 56.300 56.100 -0.158 0.000 1.054 144 R CB 0.056 30.214 30.300 -0.237 0.000 0.985 144 R HN 0.523 nan 8.270 nan 0.000 0.489 145 Y N -0.914 119.407 120.300 0.035 0.000 2.545 145 Y HA 0.172 4.215 4.550 -0.845 0.000 0.348 145 Y C -0.115 175.754 175.900 -0.051 0.000 1.002 145 Y CA -1.726 56.357 58.100 -0.028 0.000 1.039 145 Y CB 1.299 39.710 38.460 -0.083 0.000 1.271 145 Y HN -0.205 nan 8.280 nan 0.000 0.467 146 D N 1.842 122.296 120.400 0.089 0.000 2.470 146 D HA 0.098 4.230 4.640 -0.846 0.000 0.226 146 D C 0.963 177.227 176.300 -0.059 0.000 1.196 146 D CA 0.115 54.125 54.000 0.017 0.000 0.979 146 D CB 0.798 41.634 40.800 0.059 0.000 1.059 146 D HN 0.498 nan 8.370 nan 0.000 0.515 147 V N 1.818 121.594 119.914 -0.231 0.000 2.970 147 V HA -0.100 3.513 4.120 -0.846 0.000 0.260 147 V C 1.830 177.638 176.094 -0.476 0.000 1.100 147 V CA 1.779 63.824 62.300 -0.424 0.000 1.122 147 V CB -1.069 30.270 31.823 -0.806 0.000 0.721 147 V HN 0.545 nan 8.190 nan 0.000 0.483 148 T N -3.906 110.399 114.554 -0.416 0.000 3.081 148 T HA 0.017 3.860 4.350 -0.846 0.000 0.255 148 T C 1.502 176.251 174.700 0.081 0.000 1.113 148 T CA 1.194 63.154 62.100 -0.233 0.000 1.082 148 T CB -0.331 68.454 68.868 -0.138 0.000 0.939 148 T HN 0.766 nan 8.240 nan 0.000 0.506 149 H N 0.026 119.085 119.070 -0.018 0.000 3.699 149 H HA 0.298 4.346 4.556 -0.846 0.000 0.154 149 H C -0.284 175.085 175.328 0.068 0.000 1.184 149 H CA 0.278 56.352 56.048 0.043 0.000 1.208 149 H CB 0.828 30.613 29.762 0.037 0.000 1.363 149 H HN 0.220 nan 8.280 nan 0.000 0.384 150 D N 0.312 120.703 120.400 -0.014 0.000 2.914 150 D HA 0.164 4.297 4.640 -0.846 0.000 0.349 150 D C -0.137 176.208 176.300 0.075 0.000 1.540 150 D CA -0.119 53.871 54.000 -0.017 0.000 0.778 150 D CB -0.059 40.630 40.800 -0.184 0.000 1.213 150 D HN 0.516 nan 8.370 nan 0.000 0.451 151 L N -0.172 121.073 121.223 0.037 0.000 3.717 151 L HA -0.278 3.554 4.340 -0.846 0.000 0.411 151 L C -0.250 176.717 176.870 0.161 0.000 1.233 151 L CA 0.353 55.209 54.840 0.026 0.000 0.917 151 L CB -1.715 40.236 42.059 -0.180 0.000 1.902 151 L HN 0.136 nan 8.230 nan 0.000 0.894 152 Q N 0.813 120.701 119.800 0.148 0.000 2.330 152 Q HA 0.162 3.995 4.340 -0.846 0.000 0.279 152 Q C 0.602 176.641 176.000 0.065 0.000 1.024 152 Q CA 0.600 56.471 55.803 0.113 0.000 0.900 152 Q CB 0.472 29.257 28.738 0.079 0.000 1.221 152 Q HN 0.141 nan 8.270 nan 0.000 0.396 153 E N 1.196 121.393 120.200 -0.005 0.000 2.238 153 E HA 0.323 4.166 4.350 -0.846 0.000 0.264 153 E C -1.067 175.425 176.600 -0.180 0.000 1.136 153 E CA -0.090 56.159 56.400 -0.253 0.000 0.929 153 E CB 0.174 29.753 29.700 -0.201 0.000 1.010 153 E HN 0.534 nan 8.360 nan 0.000 0.440 154 A N 4.300 126.998 122.820 -0.204 0.000 2.534 154 A HA 0.126 3.938 4.320 -0.846 0.000 0.300 154 A C -0.701 176.823 177.584 -0.100 0.000 1.054 154 A CA -0.880 51.089 52.037 -0.113 0.000 0.858 154 A CB 0.959 19.926 19.000 -0.056 0.000 1.333 154 A HN 0.402 nan 8.150 nan 0.000 0.391 155 E N 1.971 122.120 120.200 -0.086 0.000 2.606 155 E HA 0.159 4.001 4.350 -0.846 0.000 0.248 155 E C -0.192 176.397 176.600 -0.019 0.000 1.005 155 E CA 0.974 57.342 56.400 -0.053 0.000 0.946 155 E CB 0.268 29.942 29.700 -0.045 0.000 0.928 155 E HN 0.533 nan 8.360 nan 0.000 0.494 156 T N 1.389 115.947 114.554 0.007 0.000 2.824 156 T HA 0.604 4.446 4.350 -0.846 0.000 0.282 156 T C -0.449 174.259 174.700 0.014 0.000 0.993 156 T CA -0.767 61.349 62.100 0.027 0.000 0.967 156 T CB 1.752 70.649 68.868 0.048 0.000 0.960 156 T HN 0.392 nan 8.240 nan 0.000 0.441 157 A N 3.870 126.702 122.820 0.020 0.000 2.311 157 A HA 0.817 4.630 4.320 -0.846 0.000 0.306 157 A C -0.828 176.793 177.584 0.061 0.000 1.189 157 A CA -0.631 51.412 52.037 0.010 0.000 0.791 157 A CB 0.369 19.380 19.000 0.019 0.000 1.172 157 A HN 0.809 nan 8.150 nan 0.000 0.481 158 L N 1.950 123.215 121.223 0.070 0.000 2.354 158 L HA 0.636 4.468 4.340 -0.846 0.000 0.264 158 L C -0.991 175.998 176.870 0.199 0.000 1.008 158 L CA -1.011 53.931 54.840 0.171 0.000 0.819 158 L CB 2.229 44.408 42.059 0.199 0.000 1.339 158 L HN 0.631 nan 8.230 nan 0.000 0.420 159 L N 2.840 124.233 121.223 0.283 0.000 2.319 159 L HA 0.607 4.440 4.340 -0.846 0.000 0.281 159 L C -1.026 176.156 176.870 0.520 0.000 1.005 159 L CA -0.034 54.978 54.840 0.287 0.000 0.828 159 L CB 1.228 43.362 42.059 0.125 0.000 1.227 159 L HN 0.324 nan 8.230 nan 0.000 0.415 160 I N 5.782 126.639 120.570 0.479 0.000 2.377 160 I HA 0.628 4.291 4.170 -0.846 0.000 0.293 160 I C -0.650 175.789 176.117 0.537 0.000 0.987 160 I CA 0.033 61.618 61.300 0.476 0.000 1.185 160 I CB 1.183 39.388 38.000 0.341 0.000 1.341 160 I HN 0.785 nan 8.210 nan 0.000 0.455 161 W N 5.276 126.649 121.300 0.122 0.000 2.961 161 W HA 0.720 4.872 4.660 -0.847 0.000 0.368 161 W C -1.603 174.941 176.519 0.041 0.000 1.213 161 W CA -1.185 56.195 57.345 0.059 0.000 1.173 161 W CB 0.897 30.335 29.460 -0.037 0.000 1.487 161 W HN 0.339 nan 8.180 nan 0.000 0.585 162 R N 2.738 123.311 120.500 0.122 0.000 2.437 162 R HA 0.359 4.191 4.340 -0.846 0.000 0.310 162 R C -0.182 176.193 176.300 0.124 0.000 0.955 162 R CA -0.550 55.534 56.100 -0.027 0.000 0.851 162 R CB 0.756 31.073 30.300 0.027 0.000 1.161 162 R HN 0.636 nan 8.270 nan 0.000 0.446 163 N N 3.157 121.862 118.700 0.007 0.000 2.476 163 N HA 0.167 4.400 4.740 -0.846 0.000 0.287 163 N C 0.677 176.248 175.510 0.101 0.000 1.262 163 N CA -0.048 53.105 53.050 0.172 0.000 0.980 163 N CB 0.379 38.964 38.487 0.163 0.000 1.163 163 N HN 0.500 nan 8.380 nan 0.000 0.592 164 A N -0.572 122.312 122.820 0.106 0.000 2.024 164 A HA -0.175 3.638 4.320 -0.846 0.000 0.220 164 A C 1.417 179.026 177.584 0.042 0.000 1.164 164 A CA 1.404 53.481 52.037 0.067 0.000 0.643 164 A CB -0.845 18.195 19.000 0.066 0.000 0.806 164 A HN 0.812 nan 8.150 nan 0.000 0.451 165 E N -0.308 119.911 120.200 0.032 0.000 2.445 165 E HA 0.040 3.883 4.350 -0.846 0.000 0.189 165 E C -0.556 176.044 176.600 -0.000 0.000 1.069 165 E CA 0.057 56.465 56.400 0.013 0.000 0.871 165 E CB 0.039 29.742 29.700 0.006 0.000 0.991 165 E HN 0.415 nan 8.360 nan 0.000 0.481 166 D N 1.750 122.151 120.400 0.002 0.000 2.837 166 D HA -0.150 3.982 4.640 -0.846 0.000 0.230 166 D C -0.847 175.432 176.300 -0.036 0.000 1.152 166 D CA 1.086 55.081 54.000 -0.008 0.000 0.736 166 D CB -0.750 40.050 40.800 -0.000 0.000 1.084 166 D HN 0.291 nan 8.370 nan 0.000 0.429 167 D N -0.218 120.144 120.400 -0.063 0.000 2.168 167 D HA 0.345 4.477 4.640 -0.846 0.000 0.246 167 D C 1.049 177.241 176.300 -0.180 0.000 1.050 167 D CA -0.488 53.450 54.000 -0.103 0.000 0.857 167 D CB 2.173 42.911 40.800 -0.104 0.000 1.169 167 D HN -0.172 nan 8.370 nan 0.000 0.453 171 Q N 0.597 120.756 119.800 0.599 0.000 2.472 171 Q HA 0.607 4.440 4.340 -0.846 0.000 0.281 171 Q C -1.616 174.604 176.000 0.368 0.000 0.997 171 Q CA -1.120 54.945 55.803 0.437 0.000 0.828 171 Q CB 2.189 31.177 28.738 0.416 0.000 1.443 171 Q HN 0.728 nan 8.270 nan 0.000 0.390 172 T N 1.915 116.633 114.554 0.274 0.000 2.940 172 T HA 0.242 4.085 4.350 -0.846 0.000 0.309 172 T C -0.580 174.228 174.700 0.180 0.000 1.056 172 T CA 0.052 62.271 62.100 0.198 0.000 1.137 172 T CB 0.145 69.104 68.868 0.151 0.000 0.976 172 T HN 0.394 nan 8.240 nan 0.000 0.547 173 L N 4.825 126.137 121.223 0.148 0.000 2.325 173 L HA 0.427 4.260 4.340 -0.846 0.000 0.281 173 L C -0.254 176.690 176.870 0.124 0.000 1.004 173 L CA -0.807 54.117 54.840 0.141 0.000 0.823 173 L CB 1.310 43.436 42.059 0.112 0.000 1.236 173 L HN 0.689 nan 8.230 nan 0.000 0.415 174 D N 2.478 122.966 120.400 0.146 0.000 2.387 174 D HA 0.275 4.407 4.640 -0.846 0.000 0.251 174 D C 1.164 177.549 176.300 0.142 0.000 1.141 174 D CA -0.051 54.026 54.000 0.129 0.000 0.987 174 D CB 0.798 41.673 40.800 0.126 0.000 1.116 174 D HN 0.529 nan 8.370 nan 0.000 0.491 175 G N -0.298 108.572 108.800 0.116 0.000 2.442 175 G HA2 -0.302 3.151 3.960 -0.846 0.000 0.219 175 G HA3 -0.302 3.151 3.960 -0.846 0.000 0.219 175 G C 1.153 176.124 174.900 0.118 0.000 1.141 175 G CA 0.466 45.622 45.100 0.093 0.000 0.763 175 G HN 0.474 nan 8.290 nan 0.000 0.554 176 F N 1.750 121.726 119.950 0.043 0.000 2.075 176 F HA 0.052 4.071 4.527 -0.846 0.000 0.297 176 F C 1.320 177.184 175.800 0.106 0.000 1.113 176 F CA 0.726 58.753 58.000 0.046 0.000 1.218 176 F CB -0.235 38.782 39.000 0.028 0.000 0.984 176 F HN 0.018 nan 8.300 nan 0.000 0.472 181 L N 0.575 121.904 121.223 0.176 0.000 2.046 181 L HA -0.139 3.694 4.340 -0.846 0.000 0.208 181 L C 2.295 179.167 176.870 0.002 0.000 1.077 181 L CA 1.903 56.763 54.840 0.034 0.000 0.747 181 L CB -0.330 41.654 42.059 -0.126 0.000 0.896 181 L HN 0.417 nan 8.230 nan 0.000 0.432 182 E N 0.565 120.766 120.200 0.002 0.000 2.077 182 E HA -0.094 3.749 4.350 -0.846 0.000 0.193 182 E C 1.101 177.700 176.600 -0.002 0.000 0.989 182 E CA 0.723 57.117 56.400 -0.011 0.000 0.800 182 E CB -0.035 29.655 29.700 -0.017 0.000 0.746 182 E HN 0.267 nan 8.360 nan 0.000 0.452 186 S N 0.513 116.218 115.700 0.008 0.000 2.371 186 S HA 0.237 4.199 4.470 -0.846 0.000 0.224 186 S C 0.961 175.571 174.600 0.018 0.000 1.029 186 S CA 1.262 59.467 58.200 0.009 0.000 0.978 186 S CB 0.007 63.212 63.200 0.008 0.000 0.833 186 S HN 1.227 nan 8.310 nan 0.000 0.466 187 S N 0.338 116.056 115.700 0.032 0.000 2.652 187 S HA 0.707 4.670 4.470 -0.846 0.000 0.273 187 S C -0.562 174.077 174.600 0.066 0.000 1.172 187 S CA -0.834 57.390 58.200 0.040 0.000 1.009 187 S CB 1.189 64.411 63.200 0.037 0.000 1.094 187 S HN 0.439 nan 8.310 nan 0.000 0.471 188 A N 2.478 125.338 122.820 0.066 0.000 2.616 188 A HA 0.408 4.221 4.320 -0.846 0.000 0.234 188 A C -0.135 177.533 177.584 0.140 0.000 1.024 188 A CA 0.300 52.397 52.037 0.099 0.000 0.758 188 A CB -0.253 18.787 19.000 0.067 0.000 0.939 188 A HN 1.566 nan 8.150 nan 0.000 0.510 189 L N 2.481 123.840 121.223 0.226 0.000 2.422 189 L HA 0.665 4.498 4.340 -0.846 0.000 0.264 189 L C 0.283 177.384 176.870 0.385 0.000 0.984 189 L CA 0.114 55.106 54.840 0.254 0.000 0.819 189 L CB 2.254 44.474 42.059 0.269 0.000 1.330 189 L HN 0.887 nan 8.230 nan 0.000 0.410 190 S N 2.672 118.519 115.700 0.245 0.000 2.672 190 S HA 0.319 4.282 4.470 -0.846 0.000 0.276 190 S C 0.860 175.395 174.600 -0.108 0.000 1.207 190 S CA -0.343 58.002 58.200 0.242 0.000 1.002 190 S CB 0.716 64.016 63.200 0.167 0.000 0.998 190 S HN 0.673 nan 8.310 nan 0.000 0.542 191 F N 1.329 120.924 119.950 -0.591 0.000 2.171 191 F HA -0.061 3.958 4.527 -0.846 0.000 0.300 191 F C 1.576 177.090 175.800 -0.477 0.000 1.090 191 F CA 1.925 59.268 58.000 -1.095 0.000 1.293 191 F CB -0.518 37.716 39.000 -1.277 0.000 1.013 191 F HN 0.613 nan 8.300 nan 0.000 0.486 192 D N -0.474 119.805 120.400 -0.202 0.000 2.117 192 D HA -0.149 3.984 4.640 -0.846 0.000 0.197 192 D C 2.329 178.502 176.300 -0.212 0.000 0.987 192 D CA 1.930 55.818 54.000 -0.187 0.000 0.829 192 D CB -0.726 40.054 40.800 -0.034 0.000 0.961 192 D HN 0.268 nan 8.370 nan 0.000 0.460 193 T N 1.085 115.554 114.554 -0.142 0.000 2.737 193 T HA -0.116 3.727 4.350 -0.846 0.000 0.265 193 T C 1.865 176.484 174.700 -0.135 0.000 1.038 193 T CA 0.528 62.574 62.100 -0.090 0.000 1.144 193 T CB -0.336 68.523 68.868 -0.014 0.000 0.866 193 T HN 0.029 nan 8.240 nan 0.000 0.434 194 L N 1.829 122.916 121.223 -0.227 0.000 1.955 194 L HA -0.012 3.820 4.340 -0.846 0.000 0.213 194 L C 2.660 179.393 176.870 -0.227 0.000 1.072 194 L CA 2.284 56.999 54.840 -0.208 0.000 0.755 194 L CB -1.272 40.610 42.059 -0.294 0.000 0.888 194 L HN 0.228 nan 8.230 nan 0.000 0.432 195 A N -1.154 121.359 122.820 -0.511 0.000 1.940 195 A HA -0.301 3.512 4.320 -0.846 0.000 0.219 195 A C 2.263 179.802 177.584 -0.076 0.000 1.176 195 A CA 1.947 53.769 52.037 -0.358 0.000 0.631 195 A CB -0.780 17.745 19.000 -0.791 0.000 0.814 195 A HN 0.671 nan 8.150 nan 0.000 0.446 196 Q N -0.438 119.290 119.800 -0.119 0.000 2.172 196 Q HA -0.071 3.761 4.340 -0.846 0.000 0.200 196 Q C 1.853 177.855 176.000 0.002 0.000 0.964 196 Q CA 2.286 58.065 55.803 -0.040 0.000 0.855 196 Q CB -0.779 27.923 28.738 -0.060 0.000 0.918 196 Q HN 0.554 nan 8.270 nan 0.000 0.444 197 T N 0.468 115.029 114.554 0.013 0.000 2.857 197 T HA 0.002 3.844 4.350 -0.846 0.000 0.266 197 T C 1.486 176.256 174.700 0.116 0.000 1.048 197 T CA 1.067 63.202 62.100 0.058 0.000 1.139 197 T CB -0.089 68.824 68.868 0.076 0.000 0.874 197 T HN 0.234 nan 8.240 nan 0.000 0.455 198 L N 0.893 122.203 121.223 0.146 0.000 2.395 198 L HA 0.031 3.864 4.340 -0.846 0.000 0.218 198 L C 2.462 179.326 176.870 -0.011 0.000 1.130 198 L CA 0.155 55.093 54.840 0.164 0.000 0.826 198 L CB -0.575 41.556 42.059 0.119 0.000 0.941 198 L HN 0.109 nan 8.230 nan 0.000 0.451 199 V N 1.360 121.346 119.914 0.121 0.000 2.370 199 V HA -0.332 3.281 4.120 -0.846 0.000 0.252 199 V C 2.496 178.527 176.094 -0.105 0.000 1.068 199 V CA 2.449 64.847 62.300 0.164 0.000 1.061 199 V CB -0.568 31.340 31.823 0.142 0.000 0.656 199 V HN 0.714 nan 8.190 nan 0.000 0.455 200 E N -1.033 118.946 120.200 -0.369 0.000 2.358 200 E HA -0.035 3.808 4.350 -0.846 0.000 0.195 200 E C 0.597 176.803 176.600 -0.657 0.000 1.010 200 E CA 0.344 56.404 56.400 -0.566 0.000 0.856 200 E CB -0.062 29.196 29.700 -0.736 0.000 0.795 200 E HN 0.537 nan 8.360 nan 0.000 0.504 204 K N 0.043 120.510 120.400 0.111 0.000 2.103 204 K HA 0.268 4.081 4.320 -0.846 0.000 0.207 204 K C 1.085 177.774 176.600 0.148 0.000 1.048 204 K CA 1.800 58.157 56.287 0.117 0.000 0.930 204 K CB -0.969 31.565 32.500 0.057 0.000 0.716 204 K HN 0.847 nan 8.250 nan 0.000 0.444 205 A N 2.916 125.824 122.820 0.146 0.000 2.451 205 A HA 0.377 4.190 4.320 -0.846 0.000 0.266 205 A C 0.413 178.088 177.584 0.152 0.000 1.119 205 A CA 0.225 52.328 52.037 0.110 0.000 0.786 205 A CB 0.067 19.120 19.000 0.089 0.000 1.061 205 A HN 0.615 nan 8.150 nan 0.000 0.503 206 D N 1.888 122.258 120.400 -0.049 0.000 2.434 206 D HA -0.017 4.116 4.640 -0.846 0.000 0.232 206 D C 0.375 176.376 176.300 -0.497 0.000 1.166 206 D CA -0.051 53.702 54.000 -0.412 0.000 0.830 206 D CB -0.437 40.118 40.800 -0.408 0.000 0.960 206 D HN 0.452 nan 8.370 nan 0.000 0.497 207 N N 0.810 119.394 118.700 -0.194 0.000 2.289 207 N HA -0.129 4.103 4.740 -0.846 0.000 0.184 207 N C 1.450 176.896 175.510 -0.108 0.000 1.016 207 N CA 1.376 54.355 53.050 -0.118 0.000 0.872 207 N CB -0.506 37.981 38.487 0.001 0.000 0.973 207 N HN 0.569 nan 8.380 nan 0.000 0.433 208 W N 1.592 122.876 121.300 -0.026 0.000 2.363 208 W HA -0.024 4.129 4.660 -0.846 0.000 0.296 208 W C 1.032 177.535 176.519 -0.026 0.000 1.212 208 W CA 0.478 57.798 57.345 -0.040 0.000 1.260 208 W CB -0.886 28.545 29.460 -0.048 0.000 1.131 208 W HN 0.042 nan 8.180 nan 0.000 0.530 209 K N 0.789 120.764 120.400 -0.708 0.000 2.113 209 K HA -0.200 3.613 4.320 -0.846 0.000 0.208 209 K C 1.733 178.272 176.600 -0.101 0.000 1.047 209 K CA 1.950 57.945 56.287 -0.487 0.000 0.928 209 K CB -0.358 31.722 32.500 -0.701 0.000 0.716 209 K HN 0.154 nan 8.250 nan 0.000 0.446 210 N N 1.007 119.624 118.700 -0.137 0.000 2.188 210 N HA -0.087 4.145 4.740 -0.846 0.000 0.184 210 N C 1.879 177.368 175.510 -0.036 0.000 1.018 210 N CA 1.011 54.017 53.050 -0.074 0.000 0.858 210 N CB -0.149 38.288 38.487 -0.084 0.000 0.989 210 N HN 0.220 nan 8.380 nan 0.000 0.426 211 I N 0.519 121.084 120.570 -0.008 0.000 2.315 211 I HA -0.195 3.468 4.170 -0.846 0.000 0.248 211 I C 2.169 178.284 176.117 -0.003 0.000 1.117 211 I CA 0.524 61.821 61.300 -0.005 0.000 1.404 211 I CB -0.079 37.927 38.000 0.010 0.000 1.071 211 I HN 0.036 nan 8.210 nan 0.000 0.419 212 L N 0.618 121.879 121.223 0.063 0.000 2.027 212 L HA -0.178 3.655 4.340 -0.846 0.000 0.206 212 L C 2.250 179.222 176.870 0.170 0.000 1.074 212 L CA 1.632 56.544 54.840 0.120 0.000 0.745 212 L CB -0.599 41.605 42.059 0.242 0.000 0.898 212 L HN 0.138 nan 8.230 nan 0.000 0.433 213 L N -0.149 121.140 121.223 0.109 0.000 2.079 213 L HA -0.043 3.790 4.340 -0.846 0.000 0.210 213 L C 2.297 179.062 176.870 -0.175 0.000 1.081 213 L CA 2.117 56.739 54.840 -0.363 0.000 0.752 213 L CB -1.529 40.183 42.059 -0.580 0.000 0.896 213 L HN 0.306 nan 8.230 nan 0.000 0.433 214 G N -0.621 108.120 108.800 -0.099 0.000 2.446 214 G HA2 -0.367 3.086 3.960 -0.846 0.000 0.217 214 G HA3 -0.367 3.086 3.960 -0.846 0.000 0.217 214 G C 1.708 176.559 174.900 -0.081 0.000 1.168 214 G CA 0.946 46.000 45.100 -0.077 0.000 0.771 214 G HN 0.491 nan 8.290 nan 0.000 0.551 215 K N -0.569 119.766 120.400 -0.107 0.000 2.026 215 K HA -0.150 3.662 4.320 -0.846 0.000 0.208 215 K C 2.188 178.582 176.600 -0.343 0.000 1.048 215 K CA 1.378 57.521 56.287 -0.240 0.000 0.929 215 K CB -0.411 31.897 32.500 -0.321 0.000 0.713 215 K HN 0.486 nan 8.250 nan 0.000 0.439 216 W N 1.674 122.733 121.300 -0.402 0.000 2.335 216 W HA -0.185 3.968 4.660 -0.844 0.000 0.311 216 W C 1.764 178.147 176.519 -0.227 0.000 1.213 216 W CA 1.899 59.050 57.345 -0.323 0.000 1.274 216 W CB -0.452 28.900 29.460 -0.180 0.000 1.148 216 W HN 0.122 nan 8.180 nan 0.000 0.498 217 S N 0.423 116.123 115.700 -0.000 0.000 2.382 217 S HA -0.126 3.836 4.470 -0.846 0.000 0.228 217 S C 1.980 176.544 174.600 -0.060 0.000 1.027 217 S CA 1.545 59.708 58.200 -0.061 0.000 0.991 217 S CB -0.904 62.268 63.200 -0.047 0.000 0.823 217 S HN 0.467 nan 8.310 nan 0.000 0.469 218 G N -0.101 108.675 108.800 -0.039 0.000 2.408 218 G HA2 -0.167 3.286 3.960 -0.846 0.000 0.217 218 G HA3 -0.167 3.286 3.960 -0.846 0.000 0.217 218 G C 0.944 175.911 174.900 0.111 0.000 1.150 218 G CA 0.402 45.520 45.100 0.030 0.000 0.776 218 G HN 0.464 nan 8.290 nan 0.000 0.542 219 W N 0.839 122.012 121.300 -0.211 0.000 2.402 219 W HA 0.189 4.343 4.660 -0.843 0.000 0.286 219 W C 2.435 178.764 176.519 -0.316 0.000 1.221 219 W CA -0.101 57.057 57.345 -0.312 0.000 1.257 219 W CB -0.543 28.693 29.460 -0.374 0.000 1.120 219 W HN 0.168 nan 8.180 nan 0.000 0.551 220 I N -0.396 120.106 120.570 -0.112 0.000 2.233 220 I HA -0.243 3.419 4.170 -0.846 0.000 0.243 220 I C 2.614 178.720 176.117 -0.018 0.000 1.093 220 I CA 1.412 62.642 61.300 -0.117 0.000 1.380 220 I CB -0.591 37.299 38.000 -0.184 0.000 1.067 220 I HN -0.129 nan 8.210 nan 0.000 0.413 221 E N 0.980 121.182 120.200 0.003 0.000 2.085 221 E HA -0.248 3.595 4.350 -0.846 0.000 0.194 221 E C 1.954 178.600 176.600 0.076 0.000 0.994 221 E CA 1.384 57.809 56.400 0.042 0.000 0.801 221 E CB 0.004 29.730 29.700 0.044 0.000 0.743 221 E HN 0.475 nan 8.360 nan 0.000 0.453 222 Q N 0.047 119.899 119.800 0.087 0.000 2.472 222 Q HA -0.011 3.822 4.340 -0.846 0.000 0.208 222 Q C 0.517 176.638 176.000 0.203 0.000 0.958 222 Q CA 0.143 56.061 55.803 0.192 0.000 0.932 222 Q CB 0.003 28.845 28.738 0.173 0.000 1.007 222 Q HN 0.287 nan 8.270 nan 0.000 0.508 223 R N 0.059 120.589 120.500 0.049 0.000 3.532 223 R HA -0.184 3.649 4.340 -0.846 0.000 0.284 223 R C 0.436 176.673 176.300 -0.105 0.000 1.140 223 R CA 0.042 56.158 56.100 0.026 0.000 0.768 223 R CB -1.738 28.634 30.300 0.121 0.000 1.252 223 R HN 0.290 nan 8.270 nan 0.000 0.454 224 I N 0.376 120.723 120.570 -0.372 0.000 2.585 224 I HA 0.006 3.669 4.170 -0.846 0.000 0.254 224 I C 1.455 177.315 176.117 -0.428 0.000 1.129 224 I CA 0.911 61.817 61.300 -0.656 0.000 1.455 224 I CB 0.136 37.442 38.000 -1.158 0.000 1.111 224 I HN 0.272 nan 8.210 nan 0.000 0.433 225 I N 0.312 120.714 120.570 -0.280 0.000 2.646 225 I HA 0.596 4.259 4.170 -0.846 0.000 0.299 225 I C -0.790 175.323 176.117 -0.007 0.000 1.036 225 I CA -0.918 60.292 61.300 -0.151 0.000 1.074 225 I CB 2.394 40.282 38.000 -0.187 0.000 1.258 225 I HN -0.069 nan 8.210 nan 0.000 0.430 226 I N 1.397 121.978 120.570 0.018 0.000 2.969 226 I HA 0.708 4.371 4.170 -0.846 0.000 0.307 226 I C -2.864 173.002 176.117 -0.418 0.000 1.149 226 I CA -2.717 58.528 61.300 -0.090 0.000 1.008 226 I CB 2.030 39.955 38.000 -0.125 0.000 1.232 226 I HN 0.276 nan 8.210 nan 0.000 0.435 227 P HA -0.003 nan 4.420 nan 0.000 0.266 227 P C -0.487 176.477 177.300 -0.561 0.000 1.195 227 P CA 0.059 62.459 63.100 -1.166 0.000 0.768 227 P CB 0.632 31.523 31.700 -1.348 0.000 0.838 228 S N 3.506 118.958 115.700 -0.414 0.000 2.473 228 S HA 0.310 4.273 4.470 -0.846 0.000 0.312 228 S C -0.366 174.154 174.600 -0.132 0.000 1.087 228 S CA -0.576 57.509 58.200 -0.190 0.000 1.077 228 S CB -1.141 62.004 63.200 -0.091 0.000 1.065 228 S HN 0.218 nan 8.310 nan 0.000 0.510 229 L N 4.542 125.698 121.223 -0.111 0.000 2.257 229 L HA 0.430 4.263 4.340 -0.846 0.000 0.290 229 L C 0.544 177.402 176.870 -0.020 0.000 1.044 229 L CA -0.453 54.358 54.840 -0.049 0.000 0.810 229 L CB 1.447 43.483 42.059 -0.039 0.000 1.193 229 L HN 0.496 nan 8.230 nan 0.000 0.425 230 S N 0.000 115.700 115.700 -0.000 0.000 2.498 230 S HA 0.000 3.963 4.470 -0.846 0.000 0.327 230 S CA 0.000 58.203 58.200 0.006 0.000 1.107 230 S CB 0.000 63.207 63.200 0.011 0.000 0.593 230 S HN 0.000 nan 8.310 nan 0.000 0.517