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 1tn7_1_A DATA FIRST_RESID 55 DATA SEQUENCE FLSLDSPTYV LYRDRAEWAD IDPVPQNDGP SPVVQIIYSE KFRDVYDYFR DATA SEQUENCE AVLQRDERSE RAFKLTRDAI ELNAANYTVW HFRRVLLRSL QKDLQEEMNY DATA SEQUENCE IIAIIEEQPK NYQVWHHRRV LVEWLKDPSQ ELEFIADILN QDAKNYHAWQ DATA SEQUENCE HRQWVIQEFR LWDNELQYVD QLLKEDVRNN SVWNQRHFVI SNTTGYSDRA DATA SEQUENCE VLEREVQYTL EMIKLVPHNE SAWNYLKGIL QDRGLSRYPN LLNQLLDLQP DATA SEQUENCE SHSSPYLIAF LVDIYEDMLE NQCDNKEDIL NKALELCEIL AKEKDTIRKE DATA SEQUENCE YWRYIGRSLQ SKHSRESDIP ASV 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 55 F HA 0.000 nan 4.527 nan 0.000 0.279 55 F C 0.000 175.812 175.800 0.020 0.000 0.967 55 F CA 0.000 58.011 58.000 0.018 0.000 1.383 55 F CB 0.000 39.009 39.000 0.015 0.000 1.145 56 L N 2.148 123.507 121.223 0.226 0.000 2.272 56 L HA 0.414 4.754 4.340 0.000 0.000 0.284 56 L C 0.208 177.190 176.870 0.187 0.000 1.045 56 L CA -0.028 54.888 54.840 0.126 0.000 0.842 56 L CB 0.985 43.066 42.059 0.037 0.000 1.224 56 L HN 0.164 nan 8.230 nan 0.000 0.430 57 S N 3.039 118.824 115.700 0.141 0.000 2.563 57 S HA -0.011 4.459 4.470 0.000 0.000 0.284 57 S C 1.267 175.907 174.600 0.068 0.000 1.331 57 S CA -0.268 57.990 58.200 0.096 0.000 1.047 57 S CB 0.430 63.661 63.200 0.053 0.000 0.859 57 S HN 0.703 nan 8.310 nan 0.000 0.514 58 L N 3.183 124.348 121.223 -0.096 0.000 2.275 58 L HA 0.056 4.396 4.340 0.000 0.000 0.215 58 L C 1.296 177.922 176.870 -0.406 0.000 1.119 58 L CA 1.864 56.433 54.840 -0.453 0.000 0.790 58 L CB -0.313 41.566 42.059 -0.299 0.000 0.919 58 L HN 0.664 nan 8.230 nan 0.000 0.443 59 D N -1.682 118.623 120.400 -0.159 0.000 2.349 59 D HA 0.065 4.705 4.640 0.000 0.000 0.214 59 D C 0.846 177.130 176.300 -0.027 0.000 1.063 59 D CA 0.181 54.126 54.000 -0.091 0.000 0.847 59 D CB 0.214 40.985 40.800 -0.049 0.000 0.933 59 D HN 0.199 nan 8.370 nan 0.000 0.513 60 S N 1.950 117.659 115.700 0.015 0.000 2.552 60 S HA 0.020 4.490 4.470 0.000 0.000 0.289 60 S C -1.121 173.522 174.600 0.072 0.000 1.304 60 S CA -0.951 57.283 58.200 0.057 0.000 1.063 60 S CB 1.111 64.368 63.200 0.095 0.000 0.848 60 S HN -0.024 nan 8.310 nan 0.000 0.499 61 P HA -0.037 nan 4.420 nan 0.000 0.223 61 P C 0.894 178.227 177.300 0.054 0.000 1.151 61 P CA 1.112 64.239 63.100 0.044 0.000 0.787 61 P CB -0.387 31.327 31.700 0.024 0.000 0.788 62 T N -5.353 109.232 114.554 0.050 0.000 3.206 62 T HA 0.065 4.415 4.350 0.000 0.000 0.253 62 T C 0.404 175.123 174.700 0.031 0.000 1.042 62 T CA -0.759 61.356 62.100 0.025 0.000 0.931 62 T CB -1.217 67.646 68.868 -0.009 0.000 1.029 62 T HN -0.060 nan 8.240 nan 0.000 0.564 63 Y N 2.027 122.303 120.300 -0.039 0.000 2.702 63 Y HA 0.394 4.944 4.550 0.000 0.000 0.336 63 Y C -0.486 175.377 175.900 -0.061 0.000 1.235 63 Y CA -0.339 57.730 58.100 -0.052 0.000 1.492 63 Y CB 0.458 38.899 38.460 -0.032 0.000 1.308 63 Y HN 0.053 nan 8.280 nan 0.000 0.589 64 V N 7.550 126.980 119.914 -0.806 0.000 2.656 64 V HA 0.269 4.389 4.120 0.000 0.000 0.307 64 V C -0.181 175.424 176.094 -0.815 0.000 1.051 64 V CA -1.329 60.623 62.300 -0.580 0.000 0.893 64 V CB 1.735 33.334 31.823 -0.374 0.000 0.999 64 V HN 0.714 nan 8.190 nan 0.000 0.426 65 L N 2.904 123.905 121.223 -0.369 0.000 2.499 65 L HA 0.071 4.411 4.340 0.000 0.000 0.281 65 L C 1.048 177.731 176.870 -0.313 0.000 1.234 65 L CA 0.201 54.925 54.840 -0.193 0.000 0.839 65 L CB 0.061 42.117 42.059 -0.006 0.000 1.104 65 L HN 0.679 nan 8.230 nan 0.000 0.500 66 Y N 1.062 121.103 120.300 -0.431 0.000 2.293 66 Y HA -0.181 4.369 4.550 0.000 0.000 0.291 66 Y C 2.399 177.910 175.900 -0.647 0.000 1.137 66 Y CA 1.325 58.969 58.100 -0.761 0.000 1.202 66 Y CB -0.298 37.360 38.460 -1.338 0.000 0.990 66 Y HN 0.533 nan 8.280 nan 0.000 0.537 67 R N -0.368 120.054 120.500 -0.130 0.000 2.328 67 R HA -0.054 4.286 4.340 0.000 0.000 0.207 67 R C -0.021 176.296 176.300 0.027 0.000 1.056 67 R CA 1.525 57.684 56.100 0.098 0.000 1.016 67 R CB -0.197 30.237 30.300 0.224 0.000 0.872 67 R HN 0.149 nan 8.270 nan 0.000 0.471 68 D N 0.771 121.132 120.400 -0.066 0.000 2.462 68 D HA 0.112 4.752 4.640 0.000 0.000 0.221 68 D C -0.374 175.873 176.300 -0.089 0.000 1.173 68 D CA -0.019 53.945 54.000 -0.060 0.000 0.831 68 D CB 0.476 41.233 40.800 -0.073 0.000 1.001 68 D HN 0.206 nan 8.370 nan 0.000 0.499 69 R N 0.483 120.925 120.500 -0.097 0.000 2.338 69 R HA 0.565 4.905 4.340 0.000 0.000 0.317 69 R C 0.913 177.242 176.300 0.048 0.000 0.968 69 R CA -0.387 55.679 56.100 -0.057 0.000 0.849 69 R CB 1.814 32.059 30.300 -0.091 0.000 1.128 69 R HN -0.137 nan 8.270 nan 0.000 0.448 70 A N 3.549 126.381 122.820 0.019 0.000 1.865 70 A HA -0.226 4.094 4.320 0.000 0.000 0.217 70 A C 1.778 179.380 177.584 0.031 0.000 1.191 70 A CA 1.723 53.775 52.037 0.025 0.000 0.623 70 A CB -0.350 18.648 19.000 -0.002 0.000 0.826 70 A HN 0.878 nan 8.150 nan 0.000 0.444 71 E N -1.553 118.650 120.200 0.006 0.000 2.501 71 E HA -0.213 4.138 4.350 0.000 0.000 0.203 71 E C 0.726 177.198 176.600 -0.215 0.000 1.072 71 E CA 0.938 57.279 56.400 -0.100 0.000 0.885 71 E CB -0.364 29.254 29.700 -0.136 0.000 0.813 71 E HN 0.866 nan 8.360 nan 0.000 0.556 72 W N -0.274 121.018 121.300 -0.014 0.000 2.862 72 W HA 0.535 5.195 4.660 0.000 0.000 0.376 72 W C 1.978 178.553 176.519 0.093 0.000 1.028 72 W CA 0.079 57.446 57.345 0.037 0.000 1.757 72 W CB 0.588 30.016 29.460 -0.052 0.000 1.128 72 W HN 0.124 nan 8.180 nan 0.000 0.566 73 A N 0.846 123.789 122.820 0.204 0.000 2.019 73 A HA -0.237 4.083 4.320 0.000 0.000 0.219 73 A C 1.889 179.560 177.584 0.145 0.000 1.164 73 A CA 2.145 54.280 52.037 0.164 0.000 0.644 73 A CB -0.588 18.466 19.000 0.090 0.000 0.805 73 A HN 0.423 nan 8.150 nan 0.000 0.449 74 D N -0.819 119.648 120.400 0.111 0.000 2.312 74 D HA -0.040 4.600 4.640 0.000 0.000 0.211 74 D C 0.497 176.865 176.300 0.113 0.000 0.964 74 D CA 0.349 54.396 54.000 0.079 0.000 0.877 74 D CB -0.155 40.662 40.800 0.028 0.000 0.924 74 D HN 0.282 nan 8.370 nan 0.000 0.515 75 I N 2.063 122.760 120.570 0.211 0.000 2.353 75 I HA 0.163 4.333 4.170 0.000 0.000 0.293 75 I C -0.231 175.995 176.117 0.181 0.000 0.992 75 I CA -0.548 60.895 61.300 0.239 0.000 1.268 75 I CB 1.377 39.654 38.000 0.463 0.000 1.387 75 I HN -0.228 nan 8.210 nan 0.000 0.478 76 D N 8.335 128.761 120.400 0.043 0.000 2.280 76 D HA 0.355 4.995 4.640 0.000 0.000 0.243 76 D C -2.155 174.017 176.300 -0.214 0.000 1.129 76 D CA -1.220 52.751 54.000 -0.049 0.000 0.848 76 D CB 1.205 41.984 40.800 -0.035 0.000 1.107 76 D HN 0.192 nan 8.370 nan 0.000 0.471 77 P HA 0.055 nan 4.420 nan 0.000 0.269 77 P C -0.648 176.461 177.300 -0.318 0.000 1.217 77 P CA -0.363 62.344 63.100 -0.655 0.000 0.783 77 P CB 0.684 31.952 31.700 -0.720 0.000 0.898 78 V N 3.682 123.429 119.914 -0.278 0.000 2.304 78 V HA 0.275 4.395 4.120 0.000 0.000 0.278 78 V C -2.208 173.814 176.094 -0.118 0.000 1.018 78 V CA -1.892 60.310 62.300 -0.164 0.000 0.814 78 V CB 1.170 32.901 31.823 -0.154 0.000 1.021 78 V HN 0.516 nan 8.190 nan 0.000 0.440 79 P HA 0.069 nan 4.420 nan 0.000 0.267 79 P C -0.352 176.939 177.300 -0.015 0.000 1.200 79 P CA -0.062 63.017 63.100 -0.035 0.000 0.772 79 P CB 0.492 32.181 31.700 -0.019 0.000 0.855 80 Q N 2.420 122.228 119.800 0.014 0.000 2.313 80 Q HA 0.035 4.375 4.340 0.000 0.000 0.266 80 Q C -0.077 175.943 176.000 0.034 0.000 0.989 80 Q CA -0.189 55.633 55.803 0.031 0.000 0.890 80 Q CB 0.050 28.829 28.738 0.068 0.000 1.200 80 Q HN 0.204 nan 8.270 nan 0.000 0.396 81 N N 3.694 122.408 118.700 0.023 0.000 2.807 81 N HA 0.043 4.783 4.740 0.000 0.000 0.259 81 N C -0.887 174.639 175.510 0.027 0.000 1.149 81 N CA -0.081 52.980 53.050 0.019 0.000 1.042 81 N CB 0.514 39.005 38.487 0.007 0.000 1.367 81 N HN 0.540 nan 8.380 nan 0.000 0.516 82 D N 1.738 122.158 120.400 0.034 0.000 2.340 82 D HA 0.190 4.830 4.640 0.000 0.000 0.220 82 D C 0.944 177.255 176.300 0.019 0.000 1.039 82 D CA 0.807 54.826 54.000 0.032 0.000 0.866 82 D CB -0.054 40.770 40.800 0.039 0.000 0.913 82 D HN 0.696 nan 8.370 nan 0.000 0.523 83 G N 1.225 110.034 108.800 0.015 0.000 0.000 83 G HA2 -0.196 3.764 3.960 0.000 0.000 0.000 83 G HA3 -0.196 3.764 3.960 0.000 0.000 0.000 83 G C -1.516 173.389 174.900 0.007 0.000 0.000 83 G CA -0.233 44.872 45.100 0.010 0.000 0.000 83 G HN 0.002 nan 8.290 nan 0.000 0.000 84 P HA 0.053 nan 4.420 nan 0.000 0.215 84 P C 0.874 178.174 177.300 0.001 0.000 1.157 84 P CA 1.916 65.017 63.100 0.003 0.000 0.863 84 P CB -0.063 31.638 31.700 0.002 0.000 0.787 85 S N -0.230 115.470 115.700 -0.000 0.000 2.252 85 S HA 0.524 4.994 4.470 0.000 0.000 0.187 85 S C -2.614 171.983 174.600 -0.005 0.000 1.587 85 S CA -1.390 56.808 58.200 -0.003 0.000 1.215 85 S CB 0.199 63.397 63.200 -0.004 0.000 1.085 85 S HN -0.044 nan 8.310 nan 0.000 0.466 86 P HA 0.254 nan 4.420 nan 0.000 0.267 86 P C -0.296 176.994 177.300 -0.016 0.000 1.201 86 P CA -0.422 62.672 63.100 -0.009 0.000 0.775 86 P CB 0.446 32.139 31.700 -0.011 0.000 0.854 87 V N -1.137 118.767 119.914 -0.017 0.000 2.914 87 V HA 0.482 4.602 4.120 0.000 0.000 0.314 87 V C 0.526 176.601 176.094 -0.032 0.000 1.084 87 V CA -0.880 61.407 62.300 -0.022 0.000 0.963 87 V CB 1.500 33.314 31.823 -0.015 0.000 1.025 87 V HN 0.652 nan 8.190 nan 0.000 0.432 88 V N -1.143 118.747 119.914 -0.040 0.000 4.931 88 V HA -0.259 3.862 4.120 0.000 0.000 0.254 88 V C 0.370 176.416 176.094 -0.081 0.000 0.620 88 V CA 1.710 63.977 62.300 -0.055 0.000 0.715 88 V CB -2.465 29.334 31.823 -0.039 0.000 0.589 88 V HN 1.571 nan 8.190 nan 0.000 0.982 89 Q N 0.629 120.374 119.800 -0.092 0.000 2.296 89 Q HA 0.592 4.932 4.340 0.000 0.000 0.262 89 Q C 0.009 175.865 176.000 -0.240 0.000 0.981 89 Q CA -0.592 55.131 55.803 -0.134 0.000 0.905 89 Q CB 0.909 29.589 28.738 -0.097 0.000 1.186 89 Q HN 0.846 nan 8.270 nan 0.000 0.399 90 I N 4.685 124.999 120.570 -0.426 0.000 2.365 90 I HA 0.139 4.309 4.170 0.000 0.000 0.291 90 I C 0.012 175.623 176.117 -0.842 0.000 1.004 90 I CA -0.766 60.146 61.300 -0.648 0.000 1.311 90 I CB 1.110 38.608 38.000 -0.837 0.000 1.401 90 I HN 0.600 nan 8.210 nan 0.000 0.491 91 I N 7.651 127.921 120.570 -0.500 0.000 2.227 91 I HA 0.106 4.276 4.170 0.000 0.000 0.297 91 I C 0.057 175.994 176.117 -0.300 0.000 1.173 91 I CA -0.282 60.821 61.300 -0.329 0.000 1.356 91 I CB -1.518 36.381 38.000 -0.170 0.000 1.485 91 I HN 0.392 nan 8.210 nan 0.000 0.604 92 Y N 2.755 122.978 120.300 -0.127 0.000 2.550 92 Y HA 0.081 4.631 4.550 0.000 0.000 0.343 92 Y C 1.659 177.537 175.900 -0.037 0.000 1.245 92 Y CA -0.184 57.818 58.100 -0.163 0.000 1.462 92 Y CB 0.363 38.764 38.460 -0.099 0.000 1.340 92 Y HN 0.569 nan 8.280 nan 0.000 0.604 93 S N 0.773 116.573 115.700 0.165 0.000 2.608 93 S HA 0.064 4.534 4.470 0.000 0.000 0.261 93 S C 0.950 175.673 174.600 0.205 0.000 1.314 93 S CA -0.771 57.518 58.200 0.148 0.000 0.992 93 S CB 1.085 64.365 63.200 0.133 0.000 0.935 93 S HN 0.761 nan 8.310 nan 0.000 0.564 94 E N 1.409 121.703 120.200 0.157 0.000 2.033 94 E HA -0.186 4.164 4.350 0.000 0.000 0.199 94 E C 1.979 178.694 176.600 0.191 0.000 1.011 94 E CA 1.600 58.095 56.400 0.158 0.000 0.815 94 E CB -0.386 29.389 29.700 0.125 0.000 0.755 94 E HN 0.693 nan 8.360 nan 0.000 0.451 95 K N -0.147 120.369 120.400 0.193 0.000 2.074 95 K HA -0.181 4.139 4.320 0.000 0.000 0.209 95 K C 2.127 178.849 176.600 0.203 0.000 1.048 95 K CA 1.424 57.834 56.287 0.205 0.000 0.926 95 K CB -0.380 32.203 32.500 0.137 0.000 0.713 95 K HN 0.067 nan 8.250 nan 0.000 0.444 96 F N 1.740 121.744 119.950 0.090 0.000 2.051 96 F HA -0.223 4.304 4.527 0.000 0.000 0.296 96 F C 2.704 178.541 175.800 0.061 0.000 1.122 96 F CA 1.490 59.543 58.000 0.088 0.000 1.201 96 F CB -0.058 38.989 39.000 0.078 0.000 0.978 96 F HN -0.116 nan 8.300 nan 0.000 0.472 97 R N 0.286 120.995 120.500 0.348 0.000 2.091 97 R HA -0.234 4.107 4.340 0.000 0.000 0.238 97 R C 1.998 178.362 176.300 0.105 0.000 1.136 97 R CA 2.195 58.395 56.100 0.166 0.000 0.959 97 R CB -0.767 29.645 30.300 0.188 0.000 0.856 97 R HN 0.468 nan 8.270 nan 0.000 0.437 98 D N -0.561 119.917 120.400 0.130 0.000 2.097 98 D HA -0.141 4.499 4.640 0.000 0.000 0.195 98 D C 1.858 178.193 176.300 0.058 0.000 0.989 98 D CA 1.453 55.537 54.000 0.140 0.000 0.827 98 D CB 0.071 40.974 40.800 0.172 0.000 0.966 98 D HN 0.080 nan 8.370 nan 0.000 0.456 99 V N -0.333 119.535 119.914 -0.077 0.000 2.295 99 V HA -0.238 3.882 4.120 0.000 0.000 0.246 99 V C 1.939 177.758 176.094 -0.458 0.000 1.049 99 V CA 1.645 63.709 62.300 -0.393 0.000 1.024 99 V CB -0.719 30.851 31.823 -0.421 0.000 0.648 99 V HN 0.335 nan 8.190 nan 0.000 0.447 100 Y N 0.136 120.249 120.300 -0.312 0.000 2.439 100 Y HA -0.137 4.413 4.550 0.000 0.000 0.292 100 Y C 2.367 178.190 175.900 -0.128 0.000 1.130 100 Y CA 1.325 59.285 58.100 -0.233 0.000 1.254 100 Y CB -0.198 38.059 38.460 -0.340 0.000 1.000 100 Y HN 0.329 nan 8.280 nan 0.000 0.554 101 D N -1.371 119.004 120.400 -0.042 0.000 2.183 101 D HA -0.168 4.472 4.640 0.000 0.000 0.203 101 D C 1.582 177.710 176.300 -0.287 0.000 0.969 101 D CA 1.365 55.286 54.000 -0.133 0.000 0.842 101 D CB -0.320 40.397 40.800 -0.138 0.000 0.957 101 D HN 0.358 nan 8.370 nan 0.000 0.484 102 Y N -0.648 119.490 120.300 -0.271 0.000 2.420 102 Y HA -0.033 4.518 4.550 0.000 0.000 0.292 102 Y C 1.990 177.695 175.900 -0.325 0.000 1.119 102 Y CA 0.253 58.142 58.100 -0.352 0.000 1.229 102 Y CB -0.214 37.837 38.460 -0.682 0.000 1.026 102 Y HN -0.086 nan 8.280 nan 0.000 0.554 103 F N 0.947 120.681 119.950 -0.361 0.000 2.146 103 F HA -0.136 4.391 4.527 0.000 0.000 0.298 103 F C 2.213 177.842 175.800 -0.284 0.000 1.096 103 F CA 1.466 59.242 58.000 -0.372 0.000 1.275 103 F CB -0.374 38.293 39.000 -0.555 0.000 1.008 103 F HN -0.207 nan 8.300 nan 0.000 0.480 104 R N 0.116 120.402 120.500 -0.358 0.000 2.127 104 R HA -0.157 4.183 4.340 0.000 0.000 0.238 104 R C 2.385 178.455 176.300 -0.383 0.000 1.134 104 R CA 1.146 57.016 56.100 -0.384 0.000 0.975 104 R CB -0.712 29.492 30.300 -0.160 0.000 0.865 104 R HN 0.439 nan 8.270 nan 0.000 0.447 105 A N 0.636 123.272 122.820 -0.307 0.000 1.872 105 A HA -0.106 4.214 4.320 0.000 0.000 0.214 105 A C 2.318 179.787 177.584 -0.192 0.000 1.187 105 A CA 1.503 53.413 52.037 -0.212 0.000 0.614 105 A CB -0.558 18.345 19.000 -0.162 0.000 0.826 105 A HN 0.227 nan 8.150 nan 0.000 0.442 106 V N -1.959 117.835 119.914 -0.200 0.000 2.515 106 V HA -0.152 3.968 4.120 0.000 0.000 0.250 106 V C 2.307 178.148 176.094 -0.420 0.000 1.058 106 V CA 1.802 64.018 62.300 -0.140 0.000 1.064 106 V CB -1.083 30.777 31.823 0.062 0.000 0.675 106 V HN 0.337 nan 8.190 nan 0.000 0.461 107 L N 0.572 121.288 121.223 -0.845 0.000 2.017 107 L HA -0.134 4.206 4.340 0.000 0.000 0.208 107 L C 2.693 179.283 176.870 -0.467 0.000 1.073 107 L CA 2.551 56.782 54.840 -1.016 0.000 0.745 107 L CB -0.901 40.425 42.059 -1.222 0.000 0.894 107 L HN 0.492 nan 8.230 nan 0.000 0.432 108 Q N -0.761 118.829 119.800 -0.350 0.000 2.096 108 Q HA -0.220 4.120 4.340 0.000 0.000 0.204 108 Q C 2.273 178.204 176.000 -0.115 0.000 0.982 108 Q CA 1.794 57.483 55.803 -0.191 0.000 0.850 108 Q CB -0.063 28.577 28.738 -0.164 0.000 0.901 108 Q HN 0.466 nan 8.270 nan 0.000 0.422 109 R N 0.090 120.528 120.500 -0.102 0.000 2.236 109 R HA -0.055 4.285 4.340 0.000 0.000 0.208 109 R C 0.045 176.348 176.300 0.004 0.000 1.036 109 R CA 0.715 56.794 56.100 -0.035 0.000 1.001 109 R CB 0.148 30.441 30.300 -0.011 0.000 0.896 109 R HN 0.281 nan 8.270 nan 0.000 0.464 110 D N 1.805 122.203 120.400 -0.003 0.000 2.723 110 D HA -0.192 4.448 4.640 0.000 0.000 0.236 110 D C -0.598 175.816 176.300 0.190 0.000 1.138 110 D CA 0.698 54.777 54.000 0.132 0.000 0.676 110 D CB -0.929 39.943 40.800 0.120 0.000 1.069 110 D HN 0.422 nan 8.370 nan 0.000 0.430 111 E N 0.900 121.213 120.200 0.189 0.000 2.104 111 E HA 0.078 4.428 4.350 0.000 0.000 0.278 111 E C -0.097 176.648 176.600 0.241 0.000 1.127 111 E CA -0.325 56.176 56.400 0.168 0.000 0.897 111 E CB 0.385 30.162 29.700 0.129 0.000 1.043 111 E HN 0.224 nan 8.360 nan 0.000 0.410 112 R N 3.572 124.147 120.500 0.125 0.000 2.825 112 R HA 0.154 4.494 4.340 0.000 0.000 0.261 112 R C -0.481 175.822 176.300 0.006 0.000 1.341 112 R CA -0.245 55.878 56.100 0.038 0.000 1.353 112 R CB 0.498 30.787 30.300 -0.018 0.000 1.191 112 R HN 0.462 nan 8.270 nan 0.000 0.590 113 S N -0.836 114.889 115.700 0.040 0.000 2.671 113 S HA 0.215 4.685 4.470 0.000 0.000 0.299 113 S C 0.794 175.415 174.600 0.034 0.000 1.116 113 S CA -0.957 57.247 58.200 0.007 0.000 0.912 113 S CB 2.123 65.315 63.200 -0.013 0.000 1.130 113 S HN 0.332 nan 8.310 nan 0.000 0.501 114 E N 1.360 121.557 120.200 -0.005 0.000 2.110 114 E HA -0.171 4.179 4.350 0.000 0.000 0.193 114 E C 2.119 178.785 176.600 0.110 0.000 0.988 114 E CA 2.005 58.422 56.400 0.028 0.000 0.804 114 E CB -0.284 29.391 29.700 -0.043 0.000 0.745 114 E HN 0.745 nan 8.360 nan 0.000 0.458 115 R N -0.051 120.478 120.500 0.048 0.000 2.115 115 R HA 0.072 4.412 4.340 0.000 0.000 0.230 115 R C 2.287 178.818 176.300 0.385 0.000 1.111 115 R CA 1.312 57.488 56.100 0.127 0.000 0.976 115 R CB -0.594 29.555 30.300 -0.251 0.000 0.870 115 R HN 0.128 nan 8.270 nan 0.000 0.445 116 A N 1.247 124.264 122.820 0.328 0.000 1.898 116 A HA -0.124 4.196 4.320 0.000 0.000 0.216 116 A C 1.997 179.787 177.584 0.344 0.000 1.181 116 A CA 1.036 53.342 52.037 0.449 0.000 0.620 116 A CB -0.697 18.568 19.000 0.443 0.000 0.819 116 A HN 0.446 nan 8.150 nan 0.000 0.442 117 F N 1.033 121.035 119.950 0.086 0.000 2.095 117 F HA -0.186 4.341 4.527 0.000 0.000 0.298 117 F C 2.126 177.911 175.800 -0.026 0.000 1.104 117 F CA 2.220 60.208 58.000 -0.020 0.000 1.232 117 F CB -0.238 38.714 39.000 -0.080 0.000 0.987 117 F HN 0.132 nan 8.300 nan 0.000 0.475 118 K N -0.243 120.152 120.400 -0.008 0.000 2.147 118 K HA -0.168 4.152 4.320 0.000 0.000 0.205 118 K C 1.960 178.530 176.600 -0.050 0.000 1.049 118 K CA 1.356 57.578 56.287 -0.109 0.000 0.936 118 K CB -0.563 31.974 32.500 0.063 0.000 0.722 118 K HN 0.292 nan 8.250 nan 0.000 0.446 119 L N 1.608 122.889 121.223 0.096 0.000 2.083 119 L HA -0.163 4.177 4.340 0.000 0.000 0.209 119 L C 2.326 179.073 176.870 -0.205 0.000 1.083 119 L CA 2.129 56.964 54.840 -0.009 0.000 0.752 119 L CB -1.028 41.032 42.059 0.000 0.000 0.899 119 L HN 0.280 nan 8.230 nan 0.000 0.433 120 T N -2.789 111.646 114.554 -0.198 0.000 2.833 120 T HA -0.267 4.083 4.350 0.000 0.000 0.269 120 T C 2.079 176.480 174.700 -0.498 0.000 1.054 120 T CA 1.336 63.222 62.100 -0.357 0.000 1.135 120 T CB -0.627 68.078 68.868 -0.272 0.000 0.869 120 T HN 0.474 nan 8.240 nan 0.000 0.466 121 R N 1.225 121.436 120.500 -0.481 0.000 2.096 121 R HA -0.135 4.205 4.340 0.000 0.000 0.235 121 R C 1.668 177.807 176.300 -0.268 0.000 1.127 121 R CA 1.923 57.773 56.100 -0.416 0.000 0.968 121 R CB -0.387 29.662 30.300 -0.418 0.000 0.861 121 R HN 0.378 nan 8.270 nan 0.000 0.440 122 D N 0.180 120.438 120.400 -0.237 0.000 2.162 122 D HA -0.047 4.593 4.640 0.000 0.000 0.203 122 D C 1.741 177.847 176.300 -0.324 0.000 0.967 122 D CA 1.320 55.205 54.000 -0.192 0.000 0.840 122 D CB -0.168 40.596 40.800 -0.059 0.000 0.972 122 D HN 0.362 nan 8.370 nan 0.000 0.482 123 A N 0.838 123.347 122.820 -0.517 0.000 1.933 123 A HA -0.121 4.199 4.320 0.000 0.000 0.218 123 A C 2.339 179.658 177.584 -0.443 0.000 1.175 123 A CA 0.815 52.398 52.037 -0.758 0.000 0.628 123 A CB -0.665 17.605 19.000 -1.215 0.000 0.814 123 A HN 0.172 nan 8.150 nan 0.000 0.444 124 I N -0.903 119.392 120.570 -0.458 0.000 2.252 124 I HA -0.228 3.942 4.170 0.000 0.000 0.245 124 I C 2.514 178.543 176.117 -0.147 0.000 1.102 124 I CA 1.723 62.795 61.300 -0.379 0.000 1.385 124 I CB -0.213 37.407 38.000 -0.635 0.000 1.064 124 I HN 0.459 nan 8.210 nan 0.000 0.414 125 E N 1.264 121.381 120.200 -0.139 0.000 2.110 125 E HA -0.209 4.141 4.350 0.000 0.000 0.193 125 E C 2.181 178.768 176.600 -0.023 0.000 0.988 125 E CA 1.287 57.651 56.400 -0.060 0.000 0.804 125 E CB -0.109 29.547 29.700 -0.074 0.000 0.745 125 E HN 0.419 nan 8.360 nan 0.000 0.458 126 L N -0.327 120.865 121.223 -0.050 0.000 2.156 126 L HA -0.027 4.313 4.340 0.000 0.000 0.208 126 L C 0.705 177.684 176.870 0.182 0.000 1.095 126 L CA 0.620 55.487 54.840 0.045 0.000 0.770 126 L CB -0.036 41.943 42.059 -0.134 0.000 0.914 126 L HN 0.139 nan 8.230 nan 0.000 0.439 127 N N -0.902 117.866 118.700 0.113 0.000 2.969 127 N HA 0.203 4.943 4.740 0.000 0.000 0.230 127 N C 0.162 175.748 175.510 0.127 0.000 1.397 127 N CA 0.226 53.372 53.050 0.160 0.000 0.762 127 N CB 1.030 39.637 38.487 0.200 0.000 1.495 127 N HN 0.006 nan 8.380 nan 0.000 0.583 128 A N 1.744 124.661 122.820 0.161 0.000 2.178 128 A HA 0.148 4.468 4.320 0.000 0.000 0.218 128 A C 1.743 179.580 177.584 0.422 0.000 1.157 128 A CA 1.499 53.715 52.037 0.300 0.000 0.689 128 A CB -0.252 18.909 19.000 0.268 0.000 0.787 128 A HN 0.652 nan 8.150 nan 0.000 0.465 129 A N -0.367 122.616 122.820 0.272 0.000 2.251 129 A HA 0.078 4.398 4.320 0.000 0.000 0.209 129 A C 1.025 178.777 177.584 0.279 0.000 1.187 129 A CA -0.055 52.143 52.037 0.268 0.000 0.823 129 A CB -0.360 18.760 19.000 0.199 0.000 0.846 129 A HN 0.405 nan 8.150 nan 0.000 0.486 130 N N 1.039 119.867 118.700 0.213 0.000 2.466 130 N HA 0.052 4.792 4.740 0.000 0.000 0.263 130 N C 0.730 176.327 175.510 0.146 0.000 1.178 130 N CA -0.166 52.913 53.050 0.049 0.000 0.983 130 N CB 0.068 38.533 38.487 -0.037 0.000 1.331 130 N HN 0.544 nan 8.380 nan 0.000 0.500 131 Y N 1.791 122.263 120.300 0.286 0.000 2.333 131 Y HA -0.070 4.481 4.550 0.000 0.000 0.290 131 Y C 1.851 177.958 175.900 0.345 0.000 1.144 131 Y CA 0.829 59.136 58.100 0.345 0.000 1.228 131 Y CB -0.888 37.694 38.460 0.204 0.000 0.985 131 Y HN 0.200 nan 8.280 nan 0.000 0.542 132 T N 0.551 114.970 114.554 -0.225 0.000 2.788 132 T HA -0.150 4.200 4.350 0.000 0.000 0.268 132 T C 2.016 176.875 174.700 0.264 0.000 1.044 132 T CA 1.754 63.900 62.100 0.076 0.000 1.139 132 T CB -0.616 68.231 68.868 -0.035 0.000 0.867 132 T HN 0.303 nan 8.240 nan 0.000 0.454 133 V N -0.357 119.559 119.914 0.004 0.000 2.427 133 V HA -0.140 3.980 4.120 0.000 0.000 0.248 133 V C 2.042 178.131 176.094 -0.008 0.000 1.051 133 V CA 1.272 63.442 62.300 -0.217 0.000 1.048 133 V CB -0.711 30.670 31.823 -0.736 0.000 0.666 133 V HN 0.599 nan 8.190 nan 0.000 0.456 134 W N -0.584 120.774 121.300 0.096 0.000 2.363 134 W HA -0.162 4.498 4.660 0.000 0.000 0.296 134 W C 2.618 179.280 176.519 0.239 0.000 1.212 134 W CA 1.696 59.108 57.345 0.112 0.000 1.260 134 W CB -0.446 29.089 29.460 0.125 0.000 1.131 134 W HN 0.319 nan 8.180 nan 0.000 0.530 135 H N -1.023 118.330 119.070 0.472 0.000 2.326 135 H HA -0.217 4.339 4.556 0.000 0.000 0.301 135 H C 2.064 177.633 175.328 0.402 0.000 1.081 135 H CA 1.942 58.242 56.048 0.420 0.000 1.334 135 H CB -0.670 29.327 29.762 0.391 0.000 1.385 135 H HN 0.148 nan 8.280 nan 0.000 0.504 136 F N 2.020 122.162 119.950 0.320 0.000 2.171 136 F HA -0.112 4.416 4.527 0.000 0.000 0.300 136 F C 2.978 178.887 175.800 0.182 0.000 1.090 136 F CA 1.535 59.682 58.000 0.245 0.000 1.293 136 F CB -0.443 38.770 39.000 0.355 0.000 1.013 136 F HN 0.045 nan 8.300 nan 0.000 0.486 137 R N 0.167 120.762 120.500 0.158 0.000 2.096 137 R HA -0.139 4.201 4.340 0.000 0.000 0.235 137 R C 2.419 178.830 176.300 0.186 0.000 1.127 137 R CA 1.454 57.607 56.100 0.088 0.000 0.968 137 R CB -0.193 30.100 30.300 -0.012 0.000 0.861 137 R HN 0.236 nan 8.270 nan 0.000 0.440 138 R N -0.292 120.358 120.500 0.249 0.000 2.115 138 R HA -0.052 4.288 4.340 0.000 0.000 0.230 138 R C 2.225 178.629 176.300 0.174 0.000 1.111 138 R CA 1.191 57.496 56.100 0.342 0.000 0.976 138 R CB -0.106 30.407 30.300 0.355 0.000 0.870 138 R HN 0.120 nan 8.270 nan 0.000 0.445 139 V N 1.583 121.475 119.914 -0.038 0.000 2.343 139 V HA -0.228 3.892 4.120 0.000 0.000 0.247 139 V C 2.288 178.286 176.094 -0.160 0.000 1.051 139 V CA 1.623 63.852 62.300 -0.117 0.000 1.036 139 V CB -0.363 31.361 31.823 -0.164 0.000 0.654 139 V HN 0.289 nan 8.190 nan 0.000 0.451 140 L N -0.929 120.149 121.223 -0.241 0.000 2.093 140 L HA -0.146 4.194 4.340 0.000 0.000 0.208 140 L C 2.401 179.164 176.870 -0.179 0.000 1.085 140 L CA 1.226 55.932 54.840 -0.222 0.000 0.755 140 L CB -0.516 41.438 42.059 -0.174 0.000 0.904 140 L HN 0.305 nan 8.230 nan 0.000 0.435 141 L N -0.636 120.561 121.223 -0.044 0.000 2.012 141 L HA -0.212 4.128 4.340 0.000 0.000 0.210 141 L C 2.989 179.772 176.870 -0.146 0.000 1.073 141 L CA 1.171 55.977 54.840 -0.057 0.000 0.748 141 L CB -0.451 41.764 42.059 0.260 0.000 0.891 141 L HN 0.276 nan 8.230 nan 0.000 0.431 142 R N -0.860 119.542 120.500 -0.164 0.000 2.055 142 R HA -0.063 4.277 4.340 0.000 0.000 0.226 142 R C 2.478 178.656 176.300 -0.204 0.000 1.135 142 R CA 1.451 57.389 56.100 -0.270 0.000 0.959 142 R CB -1.150 28.951 30.300 -0.332 0.000 0.854 142 R HN 0.237 nan 8.270 nan 0.000 0.431 143 S N 1.013 116.613 115.700 -0.167 0.000 2.370 143 S HA -0.059 4.411 4.470 0.000 0.000 0.226 143 S C 1.810 176.320 174.600 -0.151 0.000 1.033 143 S CA 1.023 59.139 58.200 -0.140 0.000 1.011 143 S CB -0.085 63.043 63.200 -0.121 0.000 0.852 143 S HN 0.253 nan 8.310 nan 0.000 0.457 144 L N 1.113 122.221 121.223 -0.192 0.000 2.591 144 L HA 0.227 4.568 4.340 0.000 0.000 0.228 144 L C 0.388 177.132 176.870 -0.210 0.000 1.133 144 L CA 0.003 54.718 54.840 -0.209 0.000 0.880 144 L CB -0.223 41.663 42.059 -0.288 0.000 1.033 144 L HN 0.264 nan 8.230 nan 0.000 0.450 145 Q N 0.653 120.335 119.800 -0.197 0.000 2.451 145 Q HA -0.161 4.179 4.340 0.000 0.000 0.305 145 Q C -0.346 175.544 176.000 -0.183 0.000 1.345 145 Q CA 0.837 56.535 55.803 -0.174 0.000 0.854 145 Q CB -1.166 27.489 28.738 -0.137 0.000 1.162 145 Q HN 0.340 nan 8.270 nan 0.000 0.440 146 K N 1.286 121.547 120.400 -0.233 0.000 2.295 146 K HA 0.100 4.420 4.320 0.000 0.000 0.270 146 K C 0.362 176.890 176.600 -0.119 0.000 1.011 146 K CA -0.317 55.823 56.287 -0.245 0.000 0.953 146 K CB 0.505 32.754 32.500 -0.420 0.000 0.956 146 K HN 0.152 nan 8.250 nan 0.000 0.477 147 D N 3.280 123.630 120.400 -0.084 0.000 2.382 147 D HA -0.041 4.599 4.640 0.000 0.000 0.259 147 D C 0.925 177.238 176.300 0.021 0.000 1.224 147 D CA 0.087 54.071 54.000 -0.028 0.000 0.894 147 D CB 0.631 41.419 40.800 -0.020 0.000 1.127 147 D HN 0.353 nan 8.370 nan 0.000 0.487 148 L N 3.015 124.266 121.223 0.047 0.000 2.291 148 L HA -0.136 4.204 4.340 0.000 0.000 0.214 148 L C 2.357 179.275 176.870 0.081 0.000 1.120 148 L CA 0.409 55.310 54.840 0.102 0.000 0.799 148 L CB -0.238 41.910 42.059 0.149 0.000 0.925 148 L HN 0.400 nan 8.230 nan 0.000 0.446 149 Q N 0.180 120.011 119.800 0.051 0.000 2.119 149 Q HA -0.208 4.132 4.340 0.000 0.000 0.201 149 Q C 1.996 178.024 176.000 0.046 0.000 0.972 149 Q CA 1.288 57.112 55.803 0.035 0.000 0.847 149 Q CB 0.018 28.768 28.738 0.020 0.000 0.903 149 Q HN 0.533 nan 8.270 nan 0.000 0.433 150 E N 0.317 120.553 120.200 0.059 0.000 2.072 150 E HA -0.213 4.137 4.350 0.000 0.000 0.191 150 E C 1.646 178.328 176.600 0.137 0.000 0.985 150 E CA 1.063 57.510 56.400 0.079 0.000 0.801 150 E CB 0.184 29.923 29.700 0.066 0.000 0.750 150 E HN 0.155 nan 8.360 nan 0.000 0.452 151 E N -0.020 120.277 120.200 0.163 0.000 2.150 151 E HA -0.159 4.191 4.350 0.000 0.000 0.193 151 E C 1.886 178.620 176.600 0.223 0.000 0.985 151 E CA 0.996 57.554 56.400 0.263 0.000 0.814 151 E CB -0.018 29.854 29.700 0.287 0.000 0.752 151 E HN 0.202 nan 8.360 nan 0.000 0.466 152 M N 0.589 120.246 119.600 0.095 0.000 2.086 152 M HA -0.119 4.361 4.480 0.000 0.000 0.261 152 M C 1.617 177.891 176.300 -0.042 0.000 1.067 152 M CA 1.258 56.551 55.300 -0.012 0.000 1.116 152 M CB -1.077 31.497 32.600 -0.043 0.000 1.348 152 M HN 0.149 nan 8.290 nan 0.000 0.407 153 N N -0.207 118.501 118.700 0.013 0.000 2.149 153 N HA -0.210 4.530 4.740 0.000 0.000 0.188 153 N C 1.605 177.129 175.510 0.023 0.000 1.019 153 N CA 1.220 54.271 53.050 0.003 0.000 0.857 153 N CB -0.798 37.713 38.487 0.041 0.000 0.997 153 N HN 0.429 nan 8.380 nan 0.000 0.426 154 Y N 1.139 121.431 120.300 -0.012 0.000 2.114 154 Y HA -0.112 4.438 4.550 0.000 0.000 0.284 154 Y C 2.264 178.151 175.900 -0.021 0.000 1.143 154 Y CA 1.091 59.191 58.100 -0.000 0.000 1.135 154 Y CB -0.641 37.844 38.460 0.041 0.000 0.980 154 Y HN -0.053 nan 8.280 nan 0.000 0.499 155 I N 0.308 120.757 120.570 -0.202 0.000 2.361 155 I HA -0.250 3.920 4.170 0.000 0.000 0.251 155 I C 1.999 177.849 176.117 -0.445 0.000 1.133 155 I CA 1.299 62.391 61.300 -0.347 0.000 1.413 155 I CB -0.587 37.347 38.000 -0.111 0.000 1.073 155 I HN 0.322 nan 8.210 nan 0.000 0.424 156 I N 0.396 120.708 120.570 -0.430 0.000 2.361 156 I HA -0.276 3.894 4.170 0.000 0.000 0.251 156 I C 2.503 178.509 176.117 -0.186 0.000 1.133 156 I CA 1.499 62.502 61.300 -0.494 0.000 1.413 156 I CB -0.682 37.076 38.000 -0.404 0.000 1.073 156 I HN 0.245 nan 8.210 nan 0.000 0.424 157 A N 0.485 123.186 122.820 -0.198 0.000 1.898 157 A HA -0.068 4.252 4.320 0.000 0.000 0.214 157 A C 2.228 179.704 177.584 -0.181 0.000 1.183 157 A CA 1.023 52.978 52.037 -0.136 0.000 0.622 157 A CB -0.489 18.444 19.000 -0.112 0.000 0.824 157 A HN 0.254 nan 8.150 nan 0.000 0.444 158 I N 0.248 120.623 120.570 -0.326 0.000 2.226 158 I HA -0.207 3.963 4.170 0.000 0.000 0.245 158 I C 2.360 178.351 176.117 -0.210 0.000 1.100 158 I CA 1.255 62.388 61.300 -0.279 0.000 1.374 158 I CB -1.177 36.597 38.000 -0.377 0.000 1.057 158 I HN 0.292 nan 8.210 nan 0.000 0.413 159 I N 0.452 120.857 120.570 -0.275 0.000 2.315 159 I HA -0.233 3.937 4.170 0.000 0.000 0.248 159 I C 2.511 178.551 176.117 -0.128 0.000 1.117 159 I CA 0.984 62.100 61.300 -0.308 0.000 1.404 159 I CB -0.324 37.376 38.000 -0.501 0.000 1.071 159 I HN 0.196 nan 8.210 nan 0.000 0.419 160 E N 1.163 121.335 120.200 -0.046 0.000 2.085 160 E HA -0.262 4.088 4.350 0.000 0.000 0.194 160 E C 1.940 178.526 176.600 -0.023 0.000 0.994 160 E CA 1.810 58.202 56.400 -0.014 0.000 0.801 160 E CB -0.211 29.496 29.700 0.013 0.000 0.743 160 E HN 0.717 nan 8.360 nan 0.000 0.453 161 E N 0.089 120.266 120.200 -0.038 0.000 2.250 161 E HA -0.058 4.292 4.350 0.000 0.000 0.192 161 E C 0.561 177.155 176.600 -0.009 0.000 0.986 161 E CA 0.369 56.757 56.400 -0.020 0.000 0.849 161 E CB 0.049 29.735 29.700 -0.023 0.000 0.797 161 E HN 0.109 nan 8.360 nan 0.000 0.482 162 Q N 1.061 120.847 119.800 -0.025 0.000 3.230 162 Q HA 0.168 4.508 4.340 0.000 0.000 0.303 162 Q C -2.134 173.863 176.000 -0.005 0.000 0.884 162 Q CA -1.424 54.379 55.803 -0.000 0.000 0.859 162 Q CB 1.552 30.295 28.738 0.008 0.000 1.432 162 Q HN 0.163 nan 8.270 nan 0.000 0.403 163 P HA -0.126 nan 4.420 nan 0.000 0.230 163 P C 0.277 177.760 177.300 0.306 0.000 1.158 163 P CA 0.869 64.072 63.100 0.171 0.000 0.769 163 P CB 0.330 32.133 31.700 0.172 0.000 0.807 164 K N -0.412 120.087 120.400 0.166 0.000 2.397 164 K HA 0.105 4.425 4.320 0.000 0.000 0.202 164 K C 0.799 177.389 176.600 -0.016 0.000 1.022 164 K CA -0.299 56.084 56.287 0.161 0.000 1.141 164 K CB 0.078 32.673 32.500 0.158 0.000 0.857 164 K HN 0.063 nan 8.250 nan 0.000 0.514 165 N N 0.380 119.047 118.700 -0.056 0.000 2.479 165 N HA 0.028 4.768 4.740 0.000 0.000 0.285 165 N C 0.337 175.720 175.510 -0.211 0.000 1.075 165 N CA 0.019 53.035 53.050 -0.057 0.000 0.967 165 N CB 0.686 39.178 38.487 0.009 0.000 1.137 165 N HN -0.035 nan 8.380 nan 0.000 0.472 166 Y N 2.347 122.538 120.300 -0.182 0.000 2.163 166 Y HA -0.158 4.393 4.550 0.000 0.000 0.288 166 Y C 2.181 178.029 175.900 -0.088 0.000 1.136 166 Y CA 1.383 59.405 58.100 -0.130 0.000 1.147 166 Y CB 0.071 38.535 38.460 0.008 0.000 0.987 166 Y HN 0.577 nan 8.280 nan 0.000 0.509 167 Q N -0.153 119.656 119.800 0.016 0.000 2.096 167 Q HA -0.165 4.175 4.340 0.000 0.000 0.204 167 Q C 2.500 178.121 176.000 -0.632 0.000 0.982 167 Q CA 2.093 57.717 55.803 -0.298 0.000 0.850 167 Q CB -1.032 27.430 28.738 -0.462 0.000 0.901 167 Q HN 0.547 nan 8.270 nan 0.000 0.422 168 V N -3.105 116.468 119.914 -0.568 0.000 2.343 168 V HA -0.210 3.910 4.120 0.000 0.000 0.247 168 V C 1.671 177.453 176.094 -0.520 0.000 1.051 168 V CA 1.655 63.555 62.300 -0.667 0.000 1.036 168 V CB -1.144 30.376 31.823 -0.506 0.000 0.654 168 V HN 0.350 nan 8.190 nan 0.000 0.451 169 W N 0.152 121.269 121.300 -0.305 0.000 2.381 169 W HA -0.004 4.656 4.660 0.000 0.000 0.301 169 W C 2.719 179.096 176.519 -0.237 0.000 1.205 169 W CA 1.504 58.687 57.345 -0.270 0.000 1.285 169 W CB -0.587 28.760 29.460 -0.189 0.000 1.133 169 W HN 0.403 nan 8.180 nan 0.000 0.521 170 H N -1.398 117.648 119.070 -0.040 0.000 2.387 170 H HA -0.220 4.336 4.556 0.000 0.000 0.299 170 H C 2.054 177.265 175.328 -0.195 0.000 1.090 170 H CA 2.423 58.408 56.048 -0.106 0.000 1.332 170 H CB -0.525 29.192 29.762 -0.074 0.000 1.386 170 H HN 0.168 nan 8.280 nan 0.000 0.516 171 H N 0.230 119.017 119.070 -0.472 0.000 2.321 171 H HA -0.062 4.494 4.556 0.000 0.000 0.300 171 H C 2.618 177.688 175.328 -0.430 0.000 1.087 171 H CA 2.016 57.763 56.048 -0.500 0.000 1.319 171 H CB -0.092 29.324 29.762 -0.578 0.000 1.379 171 H HN 0.260 nan 8.280 nan 0.000 0.501 172 R N 0.264 120.542 120.500 -0.369 0.000 2.081 172 R HA -0.136 4.204 4.340 0.000 0.000 0.235 172 R C 2.553 178.695 176.300 -0.264 0.000 1.131 172 R CA 1.471 57.361 56.100 -0.351 0.000 0.960 172 R CB -0.165 29.886 30.300 -0.415 0.000 0.856 172 R HN 0.292 nan 8.270 nan 0.000 0.436 173 R N 0.244 120.589 120.500 -0.258 0.000 2.083 173 R HA -0.119 4.221 4.340 0.000 0.000 0.237 173 R C 2.052 178.116 176.300 -0.394 0.000 1.137 173 R CA 1.838 57.765 56.100 -0.289 0.000 0.951 173 R CB -0.307 29.659 30.300 -0.557 0.000 0.851 173 R HN 0.159 nan 8.270 nan 0.000 0.434 174 V N 1.679 121.210 119.914 -0.639 0.000 2.392 174 V HA -0.266 3.854 4.120 0.000 0.000 0.249 174 V C 2.450 178.032 176.094 -0.854 0.000 1.059 174 V CA 1.673 63.485 62.300 -0.815 0.000 1.051 174 V CB -0.391 30.794 31.823 -1.062 0.000 0.658 174 V HN 0.344 nan 8.190 nan 0.000 0.455 175 L N -0.667 120.160 121.223 -0.660 0.000 2.017 175 L HA -0.151 4.189 4.340 0.000 0.000 0.208 175 L C 2.503 179.328 176.870 -0.075 0.000 1.073 175 L CA 1.242 55.866 54.840 -0.359 0.000 0.745 175 L CB -0.695 41.198 42.059 -0.277 0.000 0.894 175 L HN 0.196 nan 8.230 nan 0.000 0.432 176 V N -0.030 119.878 119.914 -0.009 0.000 2.332 176 V HA -0.294 3.826 4.120 0.000 0.000 0.248 176 V C 2.386 178.647 176.094 0.278 0.000 1.055 176 V CA 1.850 64.243 62.300 0.155 0.000 1.038 176 V CB -0.503 31.507 31.823 0.311 0.000 0.651 176 V HN 0.461 nan 8.190 nan 0.000 0.450 177 E N -1.077 119.287 120.200 0.274 0.000 2.051 177 E HA -0.236 4.114 4.350 0.000 0.000 0.192 177 E C 2.133 178.938 176.600 0.341 0.000 0.991 177 E CA 1.661 58.258 56.400 0.328 0.000 0.799 177 E CB -0.201 29.622 29.700 0.204 0.000 0.748 177 E HN 0.645 nan 8.360 nan 0.000 0.449 178 W N 0.784 122.141 121.300 0.095 0.000 2.335 178 W HA -0.107 4.553 4.660 0.000 0.000 0.311 178 W C 2.045 178.599 176.519 0.058 0.000 1.213 178 W CA 0.771 58.148 57.345 0.055 0.000 1.274 178 W CB -0.902 28.565 29.460 0.012 0.000 1.148 178 W HN 0.111 nan 8.180 nan 0.000 0.498 179 L N -0.092 121.311 121.223 0.300 0.000 2.313 179 L HA -0.036 4.304 4.340 0.000 0.000 0.214 179 L C 1.143 178.110 176.870 0.162 0.000 1.119 179 L CA 0.732 55.680 54.840 0.180 0.000 0.809 179 L CB -0.613 41.519 42.059 0.122 0.000 0.933 179 L HN -0.076 nan 8.230 nan 0.000 0.449 180 K N 0.698 121.234 120.400 0.226 0.000 3.096 180 K HA -0.220 4.100 4.320 0.000 0.000 0.266 180 K C -0.410 176.297 176.600 0.178 0.000 1.043 180 K CA 0.672 57.127 56.287 0.281 0.000 0.758 180 K CB -1.301 31.330 32.500 0.217 0.000 1.260 180 K HN 0.225 nan 8.250 nan 0.000 0.481 181 D N -0.118 120.303 120.400 0.034 0.000 2.473 181 D HA 0.198 4.838 4.640 0.000 0.000 0.253 181 D C -2.076 174.038 176.300 -0.310 0.000 1.233 181 D CA -2.007 51.925 54.000 -0.113 0.000 0.908 181 D CB 1.385 42.161 40.800 -0.040 0.000 1.170 181 D HN -0.097 nan 8.370 nan 0.000 0.558 182 P HA 0.070 nan 4.420 nan 0.000 0.274 182 P C 0.895 177.993 177.300 -0.337 0.000 1.352 182 P CA -0.029 62.669 63.100 -0.671 0.000 0.947 182 P CB 0.327 31.202 31.700 -1.374 0.000 1.437 183 S N 0.508 116.073 115.700 -0.225 0.000 2.420 183 S HA -0.219 4.251 4.470 0.000 0.000 0.237 183 S C 1.772 176.318 174.600 -0.090 0.000 1.023 183 S CA 1.171 59.292 58.200 -0.132 0.000 0.991 183 S CB -0.986 62.161 63.200 -0.088 0.000 0.792 183 S HN 0.284 nan 8.310 nan 0.000 0.488 184 Q N -0.204 119.550 119.800 -0.077 0.000 2.356 184 Q HA 0.168 4.508 4.340 0.000 0.000 0.205 184 Q C 1.616 177.635 176.000 0.032 0.000 0.901 184 Q CA 0.062 55.850 55.803 -0.025 0.000 0.938 184 Q CB 0.156 28.874 28.738 -0.033 0.000 1.081 184 Q HN 0.496 nan 8.270 nan 0.000 0.517 185 E N 1.468 121.674 120.200 0.010 0.000 2.007 185 E HA -0.154 4.196 4.350 0.000 0.000 0.194 185 E C 2.072 178.728 176.600 0.093 0.000 0.999 185 E CA 1.017 57.485 56.400 0.113 0.000 0.811 185 E CB -0.346 29.385 29.700 0.051 0.000 0.762 185 E HN 0.338 nan 8.360 nan 0.000 0.450 186 L N 0.827 122.024 121.223 -0.043 0.000 2.081 186 L HA -0.206 4.134 4.340 0.000 0.000 0.212 186 L C 2.650 179.433 176.870 -0.144 0.000 1.080 186 L CA 1.474 56.233 54.840 -0.134 0.000 0.754 186 L CB -0.460 41.487 42.059 -0.187 0.000 0.893 186 L HN 0.203 nan 8.230 nan 0.000 0.433 187 E N 0.010 120.171 120.200 -0.065 0.000 2.072 187 E HA -0.237 4.113 4.350 0.000 0.000 0.190 187 E C 2.140 178.737 176.600 -0.004 0.000 0.982 187 E CA 1.030 57.402 56.400 -0.047 0.000 0.803 187 E CB -0.062 29.632 29.700 -0.010 0.000 0.755 187 E HN 0.367 nan 8.360 nan 0.000 0.453 188 F N 1.502 121.421 119.950 -0.051 0.000 2.102 188 F HA -0.162 4.365 4.527 0.000 0.000 0.298 188 F C 1.906 177.702 175.800 -0.006 0.000 1.105 188 F CA 1.473 59.455 58.000 -0.029 0.000 1.239 188 F CB -0.316 38.671 39.000 -0.021 0.000 0.991 188 F HN -0.019 nan 8.300 nan 0.000 0.474 189 I N 0.594 121.059 120.570 -0.174 0.000 2.208 189 I HA -0.322 3.848 4.170 0.000 0.000 0.245 189 I C 2.739 178.659 176.117 -0.328 0.000 1.097 189 I CA 1.259 62.405 61.300 -0.256 0.000 1.363 189 I CB -1.102 36.856 38.000 -0.070 0.000 1.051 189 I HN 0.276 nan 8.210 nan 0.000 0.413 190 A N 0.500 123.156 122.820 -0.274 0.000 1.948 190 A HA -0.334 3.986 4.320 0.000 0.000 0.220 190 A C 1.992 179.493 177.584 -0.138 0.000 1.177 190 A CA 2.510 54.433 52.037 -0.190 0.000 0.636 190 A CB -0.799 18.088 19.000 -0.188 0.000 0.815 190 A HN 0.495 nan 8.150 nan 0.000 0.449 191 D N -0.620 119.664 120.400 -0.195 0.000 2.144 191 D HA -0.122 4.518 4.640 0.000 0.000 0.200 191 D C 1.732 177.910 176.300 -0.204 0.000 0.978 191 D CA 1.136 55.035 54.000 -0.167 0.000 0.833 191 D CB -0.080 40.625 40.800 -0.158 0.000 0.961 191 D HN 0.301 nan 8.370 nan 0.000 0.470 192 I N 0.504 120.871 120.570 -0.338 0.000 2.252 192 I HA -0.179 3.992 4.170 0.000 0.000 0.245 192 I C 2.301 178.328 176.117 -0.150 0.000 1.102 192 I CA 0.845 61.997 61.300 -0.248 0.000 1.385 192 I CB -0.977 36.870 38.000 -0.256 0.000 1.064 192 I HN 0.228 nan 8.210 nan 0.000 0.414 193 L N 0.420 121.527 121.223 -0.193 0.000 2.362 193 L HA -0.168 4.172 4.340 0.000 0.000 0.219 193 L C 2.205 179.045 176.870 -0.050 0.000 1.134 193 L CA 0.836 55.581 54.840 -0.159 0.000 0.807 193 L CB -0.666 41.231 42.059 -0.270 0.000 0.927 193 L HN 0.413 nan 8.230 nan 0.000 0.447 194 N N -0.082 118.591 118.700 -0.045 0.000 2.459 194 N HA -0.158 4.582 4.740 0.000 0.000 0.181 194 N C 1.628 177.133 175.510 -0.008 0.000 1.046 194 N CA 0.719 53.762 53.050 -0.012 0.000 0.904 194 N CB 0.288 38.767 38.487 -0.013 0.000 0.964 194 N HN 0.539 nan 8.380 nan 0.000 0.444 195 Q N -0.782 119.007 119.800 -0.018 0.000 2.324 195 Q HA 0.041 4.381 4.340 0.000 0.000 0.207 195 Q C -0.418 175.592 176.000 0.017 0.000 0.928 195 Q CA 0.524 56.325 55.803 -0.002 0.000 0.890 195 Q CB 0.629 29.361 28.738 -0.010 0.000 1.001 195 Q HN 0.103 nan 8.270 nan 0.000 0.517 196 D N -0.746 119.664 120.400 0.018 0.000 2.336 196 D HA 0.278 4.918 4.640 0.000 0.000 0.248 196 D C -0.320 176.016 176.300 0.060 0.000 1.326 196 D CA -0.280 53.749 54.000 0.048 0.000 0.973 196 D CB 1.229 42.065 40.800 0.060 0.000 1.255 196 D HN 0.083 nan 8.370 nan 0.000 0.558 197 A N 3.612 126.488 122.820 0.094 0.000 2.216 197 A HA -0.072 4.248 4.320 0.000 0.000 0.214 197 A C 1.357 179.154 177.584 0.355 0.000 1.160 197 A CA 0.926 53.066 52.037 0.171 0.000 0.725 197 A CB 0.010 19.097 19.000 0.146 0.000 0.784 197 A HN 0.476 nan 8.150 nan 0.000 0.472 198 K N -0.087 120.473 120.400 0.266 0.000 2.438 198 K HA 0.088 4.408 4.320 0.000 0.000 0.205 198 K C 0.040 176.815 176.600 0.291 0.000 1.033 198 K CA -0.414 56.063 56.287 0.316 0.000 1.089 198 K CB 0.237 32.844 32.500 0.179 0.000 0.857 198 K HN 0.291 nan 8.250 nan 0.000 0.522 199 N N 1.543 120.357 118.700 0.190 0.000 2.418 199 N HA -0.116 4.624 4.740 0.000 0.000 0.277 199 N C 0.514 176.087 175.510 0.106 0.000 1.317 199 N CA 0.454 53.570 53.050 0.110 0.000 0.922 199 N CB 0.227 38.732 38.487 0.030 0.000 1.194 199 N HN 0.212 nan 8.380 nan 0.000 0.485 200 Y N 4.664 124.938 120.300 -0.043 0.000 2.165 200 Y HA -0.267 4.283 4.550 0.000 0.000 0.286 200 Y C 2.111 177.801 175.900 -0.351 0.000 1.155 200 Y CA 1.750 59.758 58.100 -0.154 0.000 1.164 200 Y CB 0.046 38.331 38.460 -0.292 0.000 0.978 200 Y HN 0.707 nan 8.280 nan 0.000 0.513 201 H N -1.149 117.785 119.070 -0.226 0.000 2.387 201 H HA -0.107 4.449 4.556 0.000 0.000 0.299 201 H C 2.333 176.981 175.328 -1.135 0.000 1.090 201 H CA 1.152 56.776 56.048 -0.706 0.000 1.332 201 H CB -0.639 28.472 29.762 -1.085 0.000 1.386 201 H HN 0.501 nan 8.280 nan 0.000 0.516 202 A N 0.906 123.148 122.820 -0.963 0.000 1.877 202 A HA -0.182 4.138 4.320 0.000 0.000 0.216 202 A C 2.303 179.544 177.584 -0.571 0.000 1.186 202 A CA 1.377 52.837 52.037 -0.960 0.000 0.620 202 A CB -1.215 17.452 19.000 -0.555 0.000 0.822 202 A HN 0.441 nan 8.150 nan 0.000 0.443 203 W N -0.402 120.689 121.300 -0.347 0.000 2.363 203 W HA -0.142 4.518 4.660 0.000 0.000 0.296 203 W C 2.666 178.987 176.519 -0.329 0.000 1.212 203 W CA 1.403 58.568 57.345 -0.300 0.000 1.260 203 W CB -0.141 29.110 29.460 -0.347 0.000 1.131 203 W HN 0.496 nan 8.180 nan 0.000 0.530 204 Q N -0.530 119.173 119.800 -0.162 0.000 2.119 204 Q HA -0.285 4.055 4.340 0.000 0.000 0.201 204 Q C 2.083 178.080 176.000 -0.006 0.000 0.972 204 Q CA 1.937 57.661 55.803 -0.131 0.000 0.847 204 Q CB -0.320 28.348 28.738 -0.116 0.000 0.903 204 Q HN 0.394 nan 8.270 nan 0.000 0.433 205 H N 0.048 119.031 119.070 -0.146 0.000 2.389 205 H HA -0.019 4.537 4.556 0.000 0.000 0.299 205 H C 2.061 177.481 175.328 0.153 0.000 1.081 205 H CA 1.817 57.899 56.048 0.056 0.000 1.345 205 H CB 0.132 29.911 29.762 0.029 0.000 1.393 205 H HN 0.098 nan 8.280 nan 0.000 0.520 206 R N 0.028 120.528 120.500 -0.001 0.000 2.081 206 R HA -0.139 4.201 4.340 0.000 0.000 0.235 206 R C 2.302 178.568 176.300 -0.057 0.000 1.131 206 R CA 1.868 57.937 56.100 -0.052 0.000 0.960 206 R CB 0.021 30.278 30.300 -0.072 0.000 0.856 206 R HN 0.534 nan 8.270 nan 0.000 0.436 207 Q N -1.062 118.683 119.800 -0.090 0.000 2.084 207 Q HA -0.232 4.108 4.340 0.000 0.000 0.202 207 Q C 1.760 177.776 176.000 0.027 0.000 0.978 207 Q CA 1.719 57.392 55.803 -0.216 0.000 0.844 207 Q CB -0.289 28.043 28.738 -0.677 0.000 0.898 207 Q HN 0.458 nan 8.270 nan 0.000 0.426 208 W N 1.094 122.337 121.300 -0.096 0.000 2.333 208 W HA -0.229 4.431 4.660 0.000 0.000 0.316 208 W C 1.910 178.412 176.519 -0.029 0.000 1.215 208 W CA 1.477 58.804 57.345 -0.030 0.000 1.278 208 W CB -0.502 28.939 29.460 -0.031 0.000 1.154 208 W HN -0.171 nan 8.180 nan 0.000 0.486 209 V N 1.480 121.253 119.914 -0.234 0.000 2.255 209 V HA -0.363 3.758 4.120 0.000 0.000 0.247 209 V C 2.337 178.249 176.094 -0.302 0.000 1.051 209 V CA 2.350 64.411 62.300 -0.398 0.000 1.018 209 V CB -1.033 30.634 31.823 -0.260 0.000 0.641 209 V HN 0.257 nan 8.190 nan 0.000 0.445 210 I N -0.547 119.835 120.570 -0.313 0.000 2.163 210 I HA -0.348 3.822 4.170 0.000 0.000 0.243 210 I C 2.661 178.344 176.117 -0.723 0.000 1.085 210 I CA 2.081 63.065 61.300 -0.527 0.000 1.347 210 I CB -0.340 37.322 38.000 -0.564 0.000 1.044 210 I HN 0.398 nan 8.210 nan 0.000 0.408 211 Q N 0.582 120.113 119.800 -0.447 0.000 2.016 211 Q HA -0.215 4.125 4.340 0.000 0.000 0.200 211 Q C 2.176 178.059 176.000 -0.195 0.000 0.978 211 Q CA 1.419 57.123 55.803 -0.164 0.000 0.833 211 Q CB 0.138 28.977 28.738 0.167 0.000 0.895 211 Q HN 0.329 nan 8.270 nan 0.000 0.427 212 E N -0.331 119.616 120.200 -0.422 0.000 2.110 212 E HA -0.142 4.208 4.350 0.000 0.000 0.193 212 E C 1.179 177.359 176.600 -0.699 0.000 0.988 212 E CA 0.995 57.023 56.400 -0.621 0.000 0.804 212 E CB 0.030 29.072 29.700 -1.096 0.000 0.745 212 E HN 0.400 nan 8.360 nan 0.000 0.458 213 F N 0.112 119.843 119.950 -0.365 0.000 2.639 213 F HA 0.283 4.810 4.527 0.000 0.000 0.302 213 F C 0.166 175.850 175.800 -0.194 0.000 1.097 213 F CA -0.381 57.470 58.000 -0.249 0.000 1.294 213 F CB 0.140 38.983 39.000 -0.263 0.000 1.027 213 F HN -0.290 nan 8.300 nan 0.000 0.550 214 R N 1.237 121.678 120.500 -0.097 0.000 3.127 214 R HA -0.189 4.151 4.340 0.000 0.000 0.247 214 R C -0.739 175.502 176.300 -0.100 0.000 0.896 214 R CA 0.251 56.328 56.100 -0.039 0.000 0.624 214 R CB -2.202 28.183 30.300 0.140 0.000 1.154 214 R HN 0.372 nan 8.270 nan 0.000 0.474 215 L N -0.188 120.822 121.223 -0.354 0.000 3.047 215 L HA 0.192 4.532 4.340 0.000 0.000 0.242 215 L C 0.964 177.698 176.870 -0.226 0.000 1.315 215 L CA -0.402 54.312 54.840 -0.209 0.000 1.042 215 L CB -0.024 41.918 42.059 -0.194 0.000 1.420 215 L HN 0.368 nan 8.230 nan 0.000 0.517 216 W N -0.449 120.847 121.300 -0.008 0.000 2.518 216 W HA -0.041 4.619 4.660 0.000 0.000 0.273 216 W C 1.829 178.339 176.519 -0.015 0.000 1.247 216 W CA 0.000 57.335 57.345 -0.016 0.000 1.288 216 W CB -0.039 29.388 29.460 -0.055 0.000 1.107 216 W HN 0.313 nan 8.180 nan 0.000 0.586 217 D N 0.416 120.930 120.400 0.190 0.000 2.200 217 D HA -0.236 4.404 4.640 0.000 0.000 0.192 217 D C 1.367 177.713 176.300 0.076 0.000 1.008 217 D CA 1.560 55.622 54.000 0.104 0.000 0.872 217 D CB -0.549 40.289 40.800 0.063 0.000 0.923 217 D HN 0.258 nan 8.370 nan 0.000 0.447 218 N N -0.313 118.426 118.700 0.065 0.000 2.184 218 N HA -0.020 4.720 4.740 0.000 0.000 0.206 218 N C 1.167 176.736 175.510 0.098 0.000 1.151 218 N CA 0.004 53.090 53.050 0.060 0.000 0.878 218 N CB 0.906 39.411 38.487 0.031 0.000 1.014 218 N HN 0.107 nan 8.380 nan 0.000 0.512 219 E N 1.336 121.612 120.200 0.127 0.000 2.106 219 E HA -0.066 4.284 4.350 0.000 0.000 0.192 219 E C 1.752 178.472 176.600 0.201 0.000 0.984 219 E CA 0.613 57.130 56.400 0.195 0.000 0.806 219 E CB -0.094 29.743 29.700 0.228 0.000 0.750 219 E HN 0.122 nan 8.360 nan 0.000 0.458 220 L N 0.872 122.170 121.223 0.125 0.000 2.083 220 L HA -0.143 4.197 4.340 0.000 0.000 0.209 220 L C 2.334 179.211 176.870 0.011 0.000 1.083 220 L CA 1.965 56.831 54.840 0.044 0.000 0.752 220 L CB -0.646 41.407 42.059 -0.009 0.000 0.899 220 L HN 0.274 nan 8.230 nan 0.000 0.433 221 Q N -1.973 117.852 119.800 0.043 0.000 2.079 221 Q HA -0.287 4.053 4.340 0.000 0.000 0.200 221 Q C 2.271 178.310 176.000 0.065 0.000 0.974 221 Q CA 1.906 57.727 55.803 0.029 0.000 0.840 221 Q CB -0.411 28.355 28.738 0.045 0.000 0.898 221 Q HN 0.604 nan 8.270 nan 0.000 0.430 222 Y N 0.424 120.727 120.300 0.004 0.000 2.181 222 Y HA -0.210 4.340 4.550 0.000 0.000 0.288 222 Y C 1.989 177.905 175.900 0.025 0.000 1.146 222 Y CA 1.409 59.523 58.100 0.022 0.000 1.164 222 Y CB -0.346 38.144 38.460 0.049 0.000 0.982 222 Y HN -0.039 nan 8.280 nan 0.000 0.515 223 V N 0.453 120.360 119.914 -0.012 0.000 2.343 223 V HA -0.294 3.826 4.120 0.000 0.000 0.247 223 V C 2.035 177.986 176.094 -0.239 0.000 1.051 223 V CA 2.240 64.454 62.300 -0.143 0.000 1.036 223 V CB -0.607 31.157 31.823 -0.099 0.000 0.654 223 V HN 0.383 nan 8.190 nan 0.000 0.451 224 D N -0.724 119.560 120.400 -0.195 0.000 2.144 224 D HA -0.190 4.450 4.640 0.000 0.000 0.200 224 D C 2.152 178.356 176.300 -0.160 0.000 0.978 224 D CA 1.231 55.111 54.000 -0.200 0.000 0.833 224 D CB -0.177 40.521 40.800 -0.170 0.000 0.961 224 D HN 0.526 nan 8.370 nan 0.000 0.470 225 Q N 0.320 120.025 119.800 -0.158 0.000 2.050 225 Q HA -0.122 4.218 4.340 0.000 0.000 0.202 225 Q C 2.333 178.228 176.000 -0.176 0.000 0.980 225 Q CA 0.917 56.634 55.803 -0.143 0.000 0.840 225 Q CB -0.056 28.601 28.738 -0.135 0.000 0.898 225 Q HN 0.292 nan 8.270 nan 0.000 0.424 226 L N 0.372 121.434 121.223 -0.269 0.000 2.156 226 L HA -0.136 4.204 4.340 0.000 0.000 0.208 226 L C 2.411 179.185 176.870 -0.160 0.000 1.095 226 L CA 0.466 55.179 54.840 -0.212 0.000 0.770 226 L CB -0.297 41.622 42.059 -0.234 0.000 0.914 226 L HN 0.305 nan 8.230 nan 0.000 0.439 227 L N -0.459 120.637 121.223 -0.213 0.000 2.201 227 L HA -0.168 4.172 4.340 0.000 0.000 0.212 227 L C 2.748 179.562 176.870 -0.093 0.000 1.105 227 L CA 0.887 55.599 54.840 -0.215 0.000 0.775 227 L CB -0.384 41.469 42.059 -0.342 0.000 0.913 227 L HN 0.218 nan 8.230 nan 0.000 0.440 228 K N 0.398 120.752 120.400 -0.077 0.000 2.025 228 K HA -0.175 4.145 4.320 0.000 0.000 0.207 228 K C 1.938 178.524 176.600 -0.023 0.000 1.049 228 K CA 1.450 57.717 56.287 -0.033 0.000 0.933 228 K CB -0.056 32.423 32.500 -0.035 0.000 0.714 228 K HN 0.381 nan 8.250 nan 0.000 0.438 229 E N 0.143 120.321 120.200 -0.037 0.000 2.077 229 E HA -0.153 4.197 4.350 0.000 0.000 0.193 229 E C 0.193 176.793 176.600 0.001 0.000 0.989 229 E CA 0.982 57.371 56.400 -0.018 0.000 0.800 229 E CB 0.140 29.824 29.700 -0.026 0.000 0.746 229 E HN 0.109 nan 8.360 nan 0.000 0.452 230 D N -0.672 119.728 120.400 -0.000 0.000 2.319 230 D HA 0.009 4.649 4.640 0.000 0.000 0.237 230 D C -0.063 176.266 176.300 0.048 0.000 1.353 230 D CA -0.193 53.826 54.000 0.031 0.000 0.992 230 D CB 1.399 42.223 40.800 0.040 0.000 1.368 230 D HN -0.105 nan 8.370 nan 0.000 0.564 231 V N 4.535 124.495 119.914 0.076 0.000 3.186 231 V HA -0.054 4.066 4.120 0.000 0.000 0.270 231 V C 1.646 177.937 176.094 0.329 0.000 1.149 231 V CA 1.495 63.891 62.300 0.161 0.000 1.160 231 V CB -0.340 31.571 31.823 0.147 0.000 0.758 231 V HN 0.409 nan 8.190 nan 0.000 0.516 232 R N 0.296 120.917 120.500 0.202 0.000 2.317 232 R HA 0.129 4.469 4.340 0.000 0.000 0.208 232 R C 0.704 177.115 176.300 0.184 0.000 0.914 232 R CA -0.167 56.042 56.100 0.181 0.000 1.060 232 R CB -0.170 30.193 30.300 0.105 0.000 1.015 232 R HN 0.340 nan 8.270 nan 0.000 0.498 233 N N 1.786 120.597 118.700 0.185 0.000 2.421 233 N HA -0.060 4.680 4.740 0.000 0.000 0.260 233 N C 0.413 176.031 175.510 0.181 0.000 1.173 233 N CA 0.207 53.330 53.050 0.123 0.000 0.960 233 N CB 0.529 39.045 38.487 0.048 0.000 1.273 233 N HN 0.034 nan 8.380 nan 0.000 0.497 234 N N 1.716 120.497 118.700 0.136 0.000 2.272 234 N HA -0.101 4.639 4.740 0.000 0.000 0.185 234 N C 1.094 176.590 175.510 -0.024 0.000 1.014 234 N CA 1.229 54.346 53.050 0.112 0.000 0.870 234 N CB 0.258 38.764 38.487 0.031 0.000 0.975 234 N HN 0.365 nan 8.380 nan 0.000 0.433 235 S N -1.066 114.527 115.700 -0.178 0.000 2.383 235 S HA -0.052 4.418 4.470 0.000 0.000 0.227 235 S C 1.929 176.052 174.600 -0.796 0.000 1.026 235 S CA 0.890 58.758 58.200 -0.554 0.000 0.981 235 S CB -0.150 62.622 63.200 -0.714 0.000 0.818 235 S HN 0.182 nan 8.310 nan 0.000 0.472 236 V N -0.184 119.405 119.914 -0.541 0.000 2.453 236 V HA -0.113 4.007 4.120 0.000 0.000 0.247 236 V C 1.796 177.643 176.094 -0.411 0.000 1.048 236 V CA 1.188 63.163 62.300 -0.541 0.000 1.049 236 V CB -0.759 30.846 31.823 -0.364 0.000 0.672 236 V HN 0.571 nan 8.190 nan 0.000 0.457 237 W N 0.550 121.683 121.300 -0.278 0.000 2.388 237 W HA -0.117 4.543 4.660 0.000 0.000 0.294 237 W C 2.483 178.904 176.519 -0.164 0.000 1.212 237 W CA 1.541 58.726 57.345 -0.266 0.000 1.271 237 W CB -0.476 28.850 29.460 -0.222 0.000 1.126 237 W HN 0.303 nan 8.180 nan 0.000 0.535 238 N N 0.196 118.911 118.700 0.025 0.000 2.188 238 N HA -0.233 4.507 4.740 0.000 0.000 0.184 238 N C 1.733 177.270 175.510 0.046 0.000 1.018 238 N CA 1.587 54.649 53.050 0.020 0.000 0.858 238 N CB -0.279 38.131 38.487 -0.128 0.000 0.989 238 N HN 0.004 nan 8.380 nan 0.000 0.426 239 Q N 0.687 120.395 119.800 -0.153 0.000 2.167 239 Q HA -0.017 4.323 4.340 0.000 0.000 0.202 239 Q C 2.062 178.169 176.000 0.179 0.000 0.970 239 Q CA 1.255 57.047 55.803 -0.018 0.000 0.855 239 Q CB -0.204 28.378 28.738 -0.259 0.000 0.911 239 Q HN 0.333 nan 8.270 nan 0.000 0.438 240 R N -1.023 119.505 120.500 0.047 0.000 2.081 240 R HA -0.192 4.148 4.340 0.000 0.000 0.235 240 R C 2.261 178.726 176.300 0.274 0.000 1.131 240 R CA 1.577 57.709 56.100 0.054 0.000 0.960 240 R CB -0.437 29.752 30.300 -0.186 0.000 0.856 240 R HN 0.477 nan 8.270 nan 0.000 0.436 241 H N -0.336 118.937 119.070 0.339 0.000 2.457 241 H HA -0.153 4.403 4.556 0.000 0.000 0.294 241 H C 1.675 177.247 175.328 0.406 0.000 1.064 241 H CA 1.555 57.911 56.048 0.513 0.000 1.330 241 H CB -0.129 29.924 29.762 0.485 0.000 1.395 241 H HN 0.243 nan 8.280 nan 0.000 0.541 242 F N 0.823 120.990 119.950 0.362 0.000 2.113 242 F HA -0.144 4.383 4.527 0.000 0.000 0.297 242 F C 2.333 178.293 175.800 0.266 0.000 1.103 242 F CA 1.271 59.460 58.000 0.314 0.000 1.248 242 F CB -0.733 38.428 39.000 0.267 0.000 0.999 242 F HN -0.058 nan 8.300 nan 0.000 0.475 243 V N 1.161 121.219 119.914 0.239 0.000 2.261 243 V HA -0.321 3.799 4.120 0.000 0.000 0.246 243 V C 2.494 178.480 176.094 -0.179 0.000 1.047 243 V CA 2.302 64.663 62.300 0.101 0.000 1.015 243 V CB -0.684 31.271 31.823 0.220 0.000 0.642 243 V HN 0.380 nan 8.190 nan 0.000 0.446 244 I N -0.098 120.380 120.570 -0.153 0.000 2.226 244 I HA -0.223 3.947 4.170 0.000 0.000 0.245 244 I C 2.606 178.456 176.117 -0.444 0.000 1.100 244 I CA 1.582 62.663 61.300 -0.365 0.000 1.374 244 I CB -0.494 37.190 38.000 -0.526 0.000 1.057 244 I HN 0.247 nan 8.210 nan 0.000 0.413 245 S N 0.800 116.328 115.700 -0.286 0.000 2.370 245 S HA -0.154 4.316 4.470 0.000 0.000 0.226 245 S C 1.577 175.994 174.600 -0.305 0.000 1.033 245 S CA 1.345 59.432 58.200 -0.188 0.000 1.011 245 S CB -0.328 62.863 63.200 -0.016 0.000 0.852 245 S HN 0.470 nan 8.310 nan 0.000 0.457 246 N N 0.515 118.903 118.700 -0.521 0.000 2.336 246 N HA 0.048 4.788 4.740 0.000 0.000 0.189 246 N C 1.227 176.195 175.510 -0.903 0.000 1.113 246 N CA 0.929 53.517 53.050 -0.770 0.000 0.858 246 N CB 0.399 38.148 38.487 -1.230 0.000 0.970 246 N HN 0.625 nan 8.380 nan 0.000 0.471 247 T N -2.367 111.780 114.554 -0.678 0.000 3.479 247 T HA -0.013 4.337 4.350 0.000 0.000 0.197 247 T C 2.036 176.524 174.700 -0.354 0.000 0.912 247 T CA 0.849 62.623 62.100 -0.543 0.000 1.281 247 T CB -0.669 67.936 68.868 -0.438 0.000 1.588 247 T HN 0.047 nan 8.240 nan 0.000 0.389 248 T N -0.631 113.736 114.554 -0.312 0.000 2.937 248 T HA 0.460 4.810 4.350 0.000 0.000 0.260 248 T C 1.431 175.984 174.700 -0.246 0.000 1.051 248 T CA 0.767 62.718 62.100 -0.248 0.000 1.141 248 T CB -1.097 67.632 68.868 -0.232 0.000 0.879 248 T HN 1.601 nan 8.240 nan 0.000 0.459 249 G N 0.270 108.876 108.800 -0.325 0.000 2.756 249 G HA2 -0.138 3.822 3.960 0.000 0.000 0.678 249 G HA3 -0.138 3.822 3.960 0.000 0.000 0.678 249 G C -0.302 174.403 174.900 -0.325 0.000 1.349 249 G CA -0.252 44.696 45.100 -0.253 0.000 0.847 249 G HN 0.326 nan 8.290 nan 0.000 0.548 250 Y N 0.368 120.605 120.300 -0.104 0.000 2.485 250 Y HA 0.311 4.861 4.550 0.000 0.000 0.260 250 Y C 2.719 178.595 175.900 -0.040 0.000 1.173 250 Y CA 0.979 59.032 58.100 -0.079 0.000 1.252 250 Y CB 0.850 39.255 38.460 -0.092 0.000 1.123 250 Y HN 0.443 nan 8.280 nan 0.000 0.524 251 S N -0.650 115.090 115.700 0.067 0.000 2.395 251 S HA -0.136 4.334 4.470 0.000 0.000 0.225 251 S C 0.495 175.113 174.600 0.029 0.000 1.027 251 S CA 0.547 58.779 58.200 0.053 0.000 0.965 251 S CB -0.304 62.913 63.200 0.028 0.000 0.812 251 S HN 0.442 nan 8.310 nan 0.000 0.482 252 D N 1.441 121.834 120.400 -0.011 0.000 2.426 252 D HA 0.021 4.661 4.640 0.000 0.000 0.261 252 D C 1.048 177.349 176.300 0.002 0.000 1.245 252 D CA 0.167 54.156 54.000 -0.019 0.000 0.917 252 D CB 0.412 41.179 40.800 -0.055 0.000 1.123 252 D HN 0.080 nan 8.370 nan 0.000 0.508 253 R N 3.249 123.762 120.500 0.021 0.000 2.139 253 R HA -0.199 4.141 4.340 0.000 0.000 0.243 253 R C 1.998 178.313 176.300 0.024 0.000 1.145 253 R CA 1.433 57.556 56.100 0.040 0.000 0.976 253 R CB -0.226 30.101 30.300 0.045 0.000 0.866 253 R HN 0.561 nan 8.270 nan 0.000 0.449 254 A N 0.500 123.322 122.820 0.004 0.000 1.930 254 A HA -0.091 4.229 4.320 0.000 0.000 0.217 254 A C 2.326 179.902 177.584 -0.012 0.000 1.175 254 A CA 1.246 53.281 52.037 -0.004 0.000 0.627 254 A CB -0.320 18.671 19.000 -0.016 0.000 0.815 254 A HN 0.113 nan 8.150 nan 0.000 0.443 255 V N -0.359 119.536 119.914 -0.033 0.000 2.283 255 V HA -0.196 3.924 4.120 0.000 0.000 0.243 255 V C 2.457 178.547 176.094 -0.007 0.000 1.039 255 V CA 1.811 64.075 62.300 -0.060 0.000 1.016 255 V CB -0.804 30.934 31.823 -0.141 0.000 0.650 255 V HN 0.569 nan 8.190 nan 0.000 0.449 256 L N 0.475 121.717 121.223 0.032 0.000 2.042 256 L HA -0.211 4.129 4.340 0.000 0.000 0.210 256 L C 2.429 179.329 176.870 0.050 0.000 1.076 256 L CA 2.404 57.297 54.840 0.089 0.000 0.749 256 L CB -0.703 41.408 42.059 0.087 0.000 0.893 256 L HN 0.496 nan 8.230 nan 0.000 0.432 257 E N -0.643 119.578 120.200 0.035 0.000 2.051 257 E HA -0.295 4.055 4.350 0.000 0.000 0.192 257 E C 2.452 179.075 176.600 0.039 0.000 0.991 257 E CA 1.215 57.632 56.400 0.028 0.000 0.799 257 E CB -0.259 29.457 29.700 0.028 0.000 0.748 257 E HN 0.467 nan 8.360 nan 0.000 0.449 258 R N 0.296 120.819 120.500 0.039 0.000 2.083 258 R HA -0.189 4.151 4.340 0.000 0.000 0.237 258 R C 2.090 178.456 176.300 0.110 0.000 1.137 258 R CA 1.797 57.926 56.100 0.049 0.000 0.951 258 R CB -0.100 30.206 30.300 0.010 0.000 0.851 258 R HN 0.182 nan 8.270 nan 0.000 0.434 259 E N 0.112 120.394 120.200 0.136 0.000 2.077 259 E HA -0.131 4.219 4.350 0.000 0.000 0.193 259 E C 2.111 178.874 176.600 0.272 0.000 0.989 259 E CA 1.192 57.753 56.400 0.269 0.000 0.800 259 E CB -0.264 29.642 29.700 0.344 0.000 0.746 259 E HN 0.218 nan 8.360 nan 0.000 0.452 260 V N 1.934 121.921 119.914 0.122 0.000 2.407 260 V HA -0.233 3.887 4.120 0.000 0.000 0.248 260 V C 2.480 178.589 176.094 0.026 0.000 1.055 260 V CA 1.458 63.776 62.300 0.031 0.000 1.049 260 V CB -0.408 31.379 31.823 -0.060 0.000 0.662 260 V HN 0.209 nan 8.190 nan 0.000 0.455 261 Q N -0.878 118.955 119.800 0.054 0.000 2.050 261 Q HA -0.230 4.110 4.340 0.000 0.000 0.202 261 Q C 2.178 178.217 176.000 0.065 0.000 0.980 261 Q CA 2.099 57.923 55.803 0.034 0.000 0.840 261 Q CB -0.571 28.196 28.738 0.047 0.000 0.898 261 Q HN 0.765 nan 8.270 nan 0.000 0.424 262 Y N 1.928 122.243 120.300 0.026 0.000 2.128 262 Y HA -0.256 4.294 4.550 0.000 0.000 0.284 262 Y C 2.276 178.220 175.900 0.074 0.000 1.154 262 Y CA 2.121 60.249 58.100 0.046 0.000 1.149 262 Y CB -0.447 38.054 38.460 0.069 0.000 0.976 262 Y HN 0.080 nan 8.280 nan 0.000 0.505 263 T N 1.152 115.759 114.554 0.089 0.000 2.737 263 T HA -0.167 4.183 4.350 0.000 0.000 0.265 263 T C 2.079 176.630 174.700 -0.249 0.000 1.038 263 T CA 1.722 63.812 62.100 -0.017 0.000 1.144 263 T CB -0.616 68.330 68.868 0.131 0.000 0.866 263 T HN 0.314 nan 8.240 nan 0.000 0.434 264 L N 0.817 121.896 121.223 -0.239 0.000 2.079 264 L HA -0.111 4.229 4.340 0.000 0.000 0.210 264 L C 2.812 179.513 176.870 -0.281 0.000 1.081 264 L CA 1.218 55.864 54.840 -0.323 0.000 0.752 264 L CB -0.467 41.440 42.059 -0.252 0.000 0.896 264 L HN 0.227 nan 8.230 nan 0.000 0.433 265 E N 0.107 120.174 120.200 -0.222 0.000 2.106 265 E HA -0.206 4.144 4.350 0.000 0.000 0.192 265 E C 2.167 178.632 176.600 -0.224 0.000 0.984 265 E CA 1.346 57.629 56.400 -0.195 0.000 0.806 265 E CB 0.017 29.627 29.700 -0.150 0.000 0.750 265 E HN 0.214 nan 8.360 nan 0.000 0.458 266 M N -0.176 119.241 119.600 -0.305 0.000 2.254 266 M HA 0.014 4.494 4.480 0.000 0.000 0.265 266 M C 2.285 178.466 176.300 -0.198 0.000 1.066 266 M CA 0.961 56.116 55.300 -0.242 0.000 1.123 266 M CB -0.605 31.863 32.600 -0.219 0.000 1.388 266 M HN 0.199 nan 8.290 nan 0.000 0.425 267 I N -0.023 120.358 120.570 -0.315 0.000 2.315 267 I HA -0.302 3.868 4.170 0.000 0.000 0.248 267 I C 2.256 178.276 176.117 -0.162 0.000 1.117 267 I CA 1.154 62.228 61.300 -0.376 0.000 1.404 267 I CB -0.276 37.264 38.000 -0.767 0.000 1.071 267 I HN 0.323 nan 8.210 nan 0.000 0.419 268 K N 0.287 120.588 120.400 -0.165 0.000 2.057 268 K HA -0.145 4.175 4.320 0.000 0.000 0.206 268 K C 1.953 178.611 176.600 0.097 0.000 1.050 268 K CA 1.152 57.403 56.287 -0.061 0.000 0.935 268 K CB -0.084 32.321 32.500 -0.158 0.000 0.715 268 K HN 0.104 nan 8.250 nan 0.000 0.439 269 L N 0.056 121.290 121.223 0.018 0.000 2.156 269 L HA -0.077 4.263 4.340 0.000 0.000 0.208 269 L C 0.693 177.606 176.870 0.071 0.000 1.095 269 L CA 1.290 56.155 54.840 0.042 0.000 0.770 269 L CB 0.150 42.210 42.059 0.002 0.000 0.914 269 L HN -0.121 nan 8.230 nan 0.000 0.439 270 V N 0.366 120.321 119.914 0.068 0.000 2.554 270 V HA 0.203 4.323 4.120 0.000 0.000 0.258 270 V C -1.586 174.598 176.094 0.149 0.000 0.919 270 V CA -0.742 61.625 62.300 0.112 0.000 0.910 270 V CB 1.081 32.958 31.823 0.090 0.000 1.100 270 V HN 0.037 nan 8.190 nan 0.000 0.491 271 P HA -0.165 nan 4.420 nan 0.000 0.220 271 P C 0.710 178.161 177.300 0.251 0.000 1.144 271 P CA 1.484 64.727 63.100 0.239 0.000 0.800 271 P CB 0.256 32.074 31.700 0.197 0.000 0.772 272 H N -1.842 117.414 119.070 0.310 0.000 2.517 272 H HA 0.149 4.705 4.556 0.000 0.000 0.282 272 H C 0.593 176.078 175.328 0.262 0.000 1.023 272 H CA -0.309 55.961 56.048 0.371 0.000 1.169 272 H CB -0.597 29.322 29.762 0.260 0.000 1.454 272 H HN 0.051 nan 8.280 nan 0.000 0.556 273 N N 1.496 120.335 118.700 0.231 0.000 2.415 273 N HA -0.069 4.671 4.740 0.000 0.000 0.250 273 N C 1.088 176.550 175.510 -0.080 0.000 1.127 273 N CA 0.115 53.204 53.050 0.064 0.000 0.945 273 N CB 0.591 39.100 38.487 0.037 0.000 1.196 273 N HN 0.378 nan 8.380 nan 0.000 0.499 274 E N 2.071 122.090 120.200 -0.302 0.000 2.267 274 E HA -0.164 4.186 4.350 0.000 0.000 0.197 274 E C 0.810 177.232 176.600 -0.296 0.000 0.998 274 E CA 0.869 56.949 56.400 -0.534 0.000 0.830 274 E CB 0.243 29.602 29.700 -0.568 0.000 0.751 274 E HN 0.628 nan 8.360 nan 0.000 0.491 275 S N 0.071 115.583 115.700 -0.314 0.000 2.368 275 S HA -0.136 4.334 4.470 0.000 0.000 0.224 275 S C 1.980 176.051 174.600 -0.880 0.000 1.029 275 S CA 0.920 58.809 58.200 -0.517 0.000 0.988 275 S CB -0.170 62.705 63.200 -0.543 0.000 0.838 275 S HN 0.495 nan 8.310 nan 0.000 0.462 276 A N 0.469 122.732 122.820 -0.929 0.000 1.902 276 A HA -0.125 4.195 4.320 0.000 0.000 0.217 276 A C 1.831 179.066 177.584 -0.582 0.000 1.181 276 A CA 1.321 52.735 52.037 -1.038 0.000 0.623 276 A CB -1.030 17.540 19.000 -0.717 0.000 0.818 276 A HN 0.673 nan 8.150 nan 0.000 0.443 277 W N 0.424 121.506 121.300 -0.364 0.000 2.358 277 W HA -0.126 4.534 4.660 0.000 0.000 0.303 277 W C 2.129 178.607 176.519 -0.067 0.000 1.208 277 W CA 1.122 58.359 57.345 -0.180 0.000 1.274 277 W CB -0.298 29.063 29.460 -0.164 0.000 1.138 277 W HN 0.317 nan 8.180 nan 0.000 0.515 278 N N -0.888 117.852 118.700 0.067 0.000 2.244 278 N HA -0.210 4.530 4.740 0.000 0.000 0.183 278 N C 1.370 176.903 175.510 0.037 0.000 1.016 278 N CA 1.293 54.368 53.050 0.042 0.000 0.866 278 N CB -1.025 37.442 38.487 -0.033 0.000 0.980 278 N HN 0.217 nan 8.380 nan 0.000 0.430 279 Y N 1.368 121.558 120.300 -0.184 0.000 2.163 279 Y HA -0.066 4.484 4.550 0.000 0.000 0.288 279 Y C 2.205 178.090 175.900 -0.026 0.000 1.136 279 Y CA 0.786 58.827 58.100 -0.098 0.000 1.147 279 Y CB -0.552 37.811 38.460 -0.162 0.000 0.987 279 Y HN -0.040 nan 8.280 nan 0.000 0.509 280 L N 1.225 122.420 121.223 -0.047 0.000 2.012 280 L HA -0.214 4.126 4.340 0.000 0.000 0.210 280 L C 2.450 179.361 176.870 0.070 0.000 1.073 280 L CA 2.453 57.255 54.840 -0.062 0.000 0.748 280 L CB -0.973 41.018 42.059 -0.114 0.000 0.891 280 L HN 0.281 nan 8.230 nan 0.000 0.431 281 K N -1.088 119.461 120.400 0.249 0.000 2.097 281 K HA -0.090 4.230 4.320 0.000 0.000 0.205 281 K C 1.991 178.564 176.600 -0.044 0.000 1.050 281 K CA 1.238 57.603 56.287 0.128 0.000 0.938 281 K CB -0.583 31.954 32.500 0.062 0.000 0.718 281 K HN 0.473 nan 8.250 nan 0.000 0.442 282 G N 1.891 110.642 108.800 -0.082 0.000 2.422 282 G HA2 -0.200 3.760 3.960 0.000 0.000 0.218 282 G HA3 -0.200 3.760 3.960 0.000 0.000 0.218 282 G C 1.443 176.217 174.900 -0.210 0.000 1.146 282 G CA 1.052 46.071 45.100 -0.135 0.000 0.769 282 G HN 0.545 nan 8.290 nan 0.000 0.547 283 I N -2.615 117.746 120.570 -0.349 0.000 3.684 283 I HA 0.378 4.548 4.170 0.000 0.000 0.304 283 I C 1.615 177.559 176.117 -0.287 0.000 1.278 283 I CA 0.420 61.438 61.300 -0.469 0.000 1.272 283 I CB 0.105 37.656 38.000 -0.748 0.000 1.029 283 I HN 0.067 nan 8.210 nan 0.000 0.458 284 L N 0.464 121.579 121.223 -0.180 0.000 2.803 284 L HA 0.129 4.469 4.340 0.000 0.000 0.246 284 L C 2.505 179.379 176.870 0.007 0.000 1.100 284 L CA 0.236 55.005 54.840 -0.118 0.000 0.919 284 L CB -0.133 41.824 42.059 -0.171 0.000 1.285 284 L HN 0.239 nan 8.230 nan 0.000 0.522 285 Q N 0.092 119.873 119.800 -0.032 0.000 2.226 285 Q HA -0.204 4.136 4.340 0.000 0.000 0.204 285 Q C 0.893 176.900 176.000 0.012 0.000 0.975 285 Q CA 1.674 57.467 55.803 -0.017 0.000 0.866 285 Q CB -0.203 28.503 28.738 -0.054 0.000 0.915 285 Q HN 0.351 nan 8.270 nan 0.000 0.440 286 D N 0.796 121.203 120.400 0.011 0.000 2.123 286 D HA -0.070 4.570 4.640 0.000 0.000 0.200 286 D C 1.872 178.203 176.300 0.052 0.000 0.976 286 D CA 0.793 54.808 54.000 0.025 0.000 0.831 286 D CB 0.037 40.849 40.800 0.019 0.000 0.974 286 D HN 0.205 nan 8.370 nan 0.000 0.469 287 R N 0.032 120.588 120.500 0.094 0.000 2.240 287 R HA 0.211 4.551 4.340 0.000 0.000 0.203 287 R C 0.768 177.124 176.300 0.094 0.000 1.011 287 R CA 0.459 56.626 56.100 0.112 0.000 1.007 287 R CB -0.105 30.318 30.300 0.204 0.000 0.911 287 R HN 0.160 nan 8.270 nan 0.000 0.468 288 G N 0.744 109.613 108.800 0.115 0.000 3.355 288 G HA2 -0.158 3.802 3.960 0.000 0.000 0.686 288 G HA3 -0.158 3.802 3.960 0.000 0.000 0.686 288 G C 0.484 175.479 174.900 0.159 0.000 1.097 288 G CA -0.615 44.535 45.100 0.084 0.000 0.881 288 G HN 0.131 nan 8.290 nan 0.000 0.550 289 L N 1.756 123.058 121.223 0.131 0.000 2.079 289 L HA -0.158 4.182 4.340 0.000 0.000 0.210 289 L C 3.149 180.138 176.870 0.198 0.000 1.081 289 L CA 2.291 57.246 54.840 0.192 0.000 0.752 289 L CB -0.525 41.569 42.059 0.058 0.000 0.896 289 L HN 0.923 nan 8.230 nan 0.000 0.433 290 S N -0.286 115.468 115.700 0.089 0.000 2.469 290 S HA -0.233 4.237 4.470 0.000 0.000 0.238 290 S C 1.996 176.583 174.600 -0.021 0.000 0.998 290 S CA 0.789 59.017 58.200 0.048 0.000 0.957 290 S CB -0.504 62.708 63.200 0.020 0.000 0.764 290 S HN 0.426 nan 8.310 nan 0.000 0.514 291 R N 0.308 120.738 120.500 -0.117 0.000 2.237 291 R HA -0.034 4.306 4.340 0.000 0.000 0.219 291 R C -0.494 175.433 176.300 -0.621 0.000 1.080 291 R CA 0.768 56.623 56.100 -0.407 0.000 0.995 291 R CB -0.078 29.863 30.300 -0.598 0.000 0.875 291 R HN 0.579 nan 8.270 nan 0.000 0.462 292 Y N 0.615 120.934 120.300 0.031 0.000 2.919 292 Y HA 0.320 4.870 4.550 0.000 0.000 0.341 292 Y C -1.593 174.330 175.900 0.037 0.000 1.045 292 Y CA -2.669 55.452 58.100 0.034 0.000 1.218 292 Y CB 1.382 39.866 38.460 0.041 0.000 1.137 292 Y HN 0.043 nan 8.280 nan 0.000 0.577 293 P HA -0.216 nan 4.420 nan 0.000 0.216 293 P C 0.603 177.954 177.300 0.085 0.000 1.150 293 P CA 1.573 64.719 63.100 0.076 0.000 0.843 293 P CB 0.584 32.308 31.700 0.039 0.000 0.787 294 N N -0.499 118.256 118.700 0.092 0.000 2.396 294 N HA -0.064 4.676 4.740 0.000 0.000 0.180 294 N C 1.785 177.332 175.510 0.062 0.000 1.028 294 N CA 0.284 53.375 53.050 0.068 0.000 0.893 294 N CB -0.915 37.607 38.487 0.058 0.000 0.967 294 N HN 0.102 nan 8.380 nan 0.000 0.440 295 L N 1.179 122.458 121.223 0.093 0.000 1.989 295 L HA -0.117 4.223 4.340 0.000 0.000 0.211 295 L C 2.091 178.993 176.870 0.054 0.000 1.071 295 L CA 1.297 56.178 54.840 0.068 0.000 0.749 295 L CB -1.121 41.018 42.059 0.133 0.000 0.890 295 L HN 0.099 nan 8.230 nan 0.000 0.431 296 L N 0.295 121.567 121.223 0.081 0.000 1.971 296 L HA -0.283 4.057 4.340 0.000 0.000 0.215 296 L C 2.331 179.225 176.870 0.040 0.000 1.072 296 L CA 2.130 57.004 54.840 0.055 0.000 0.758 296 L CB -1.324 40.774 42.059 0.066 0.000 0.889 296 L HN 0.445 nan 8.230 nan 0.000 0.433 297 N N -0.236 118.492 118.700 0.046 0.000 2.018 297 N HA -0.270 4.470 4.740 0.000 0.000 0.196 297 N C 1.810 177.330 175.510 0.017 0.000 1.043 297 N CA 2.113 55.185 53.050 0.037 0.000 0.856 297 N CB -0.522 37.986 38.487 0.035 0.000 1.042 297 N HN 0.605 nan 8.380 nan 0.000 0.423 298 Q N 0.443 120.245 119.800 0.003 0.000 2.181 298 Q HA -0.034 4.306 4.340 0.000 0.000 0.205 298 Q C 2.263 178.241 176.000 -0.038 0.000 0.980 298 Q CA 0.795 56.583 55.803 -0.025 0.000 0.862 298 Q CB -0.093 28.620 28.738 -0.043 0.000 0.905 298 Q HN 0.410 nan 8.270 nan 0.000 0.429 299 L N -0.046 121.162 121.223 -0.026 0.000 2.109 299 L HA -0.140 4.200 4.340 0.000 0.000 0.207 299 L C 2.129 179.010 176.870 0.019 0.000 1.086 299 L CA 0.678 55.510 54.840 -0.012 0.000 0.760 299 L CB -0.246 41.813 42.059 0.001 0.000 0.910 299 L HN 0.273 nan 8.230 nan 0.000 0.437 300 L N -0.448 120.788 121.223 0.021 0.000 2.265 300 L HA -0.206 4.134 4.340 0.000 0.000 0.215 300 L C 1.870 178.759 176.870 0.031 0.000 1.117 300 L CA 0.778 55.637 54.840 0.033 0.000 0.782 300 L CB -0.493 41.592 42.059 0.044 0.000 0.914 300 L HN 0.293 nan 8.230 nan 0.000 0.441 301 D N -0.037 120.374 120.400 0.018 0.000 2.277 301 D HA -0.050 4.590 4.640 0.000 0.000 0.208 301 D C 2.168 178.486 176.300 0.030 0.000 0.962 301 D CA 0.933 54.944 54.000 0.017 0.000 0.865 301 D CB 0.239 41.038 40.800 -0.002 0.000 0.939 301 D HN 0.358 nan 8.370 nan 0.000 0.510 302 L N 0.614 121.851 121.223 0.024 0.000 2.558 302 L HA -0.004 4.336 4.340 0.000 0.000 0.225 302 L C 2.335 179.292 176.870 0.145 0.000 1.128 302 L CA 0.068 54.947 54.840 0.064 0.000 0.868 302 L CB -0.020 42.028 42.059 -0.017 0.000 1.006 302 L HN -0.132 nan 8.230 nan 0.000 0.454 303 Q N 0.609 120.461 119.800 0.087 0.000 2.062 303 Q HA -0.212 4.128 4.340 0.000 0.000 0.209 303 Q C -0.208 175.834 176.000 0.070 0.000 0.996 303 Q CA 2.088 57.930 55.803 0.065 0.000 0.859 303 Q CB -1.478 27.285 28.738 0.041 0.000 0.920 303 Q HN 0.411 nan 8.270 nan 0.000 0.415 304 P HA -0.134 nan 4.420 nan 0.000 0.205 304 P C 1.365 178.692 177.300 0.045 0.000 1.164 304 P CA 2.285 65.418 63.100 0.056 0.000 0.938 304 P CB -0.254 31.481 31.700 0.059 0.000 0.777 305 S N -3.048 112.688 115.700 0.059 0.000 2.593 305 S HA 0.020 4.490 4.470 0.000 0.000 0.217 305 S C 0.419 174.814 174.600 -0.341 0.000 0.966 305 S CA 0.278 58.410 58.200 -0.114 0.000 0.914 305 S CB -1.024 62.068 63.200 -0.180 0.000 0.776 305 S HN 0.266 nan 8.310 nan 0.000 0.523 306 H N 0.327 119.420 119.070 0.039 0.000 2.777 306 H HA 0.474 5.030 4.556 0.000 0.000 0.244 306 H C 0.169 175.513 175.328 0.028 0.000 1.185 306 H CA -0.447 55.630 56.048 0.048 0.000 0.945 306 H CB 0.166 29.961 29.762 0.054 0.000 1.994 306 H HN 0.267 nan 8.280 nan 0.000 0.638 307 S N 1.501 117.251 115.700 0.082 0.000 2.589 307 S HA 0.499 4.969 4.470 0.000 0.000 0.265 307 S C 0.359 174.899 174.600 -0.099 0.000 1.342 307 S CA 0.383 58.586 58.200 0.006 0.000 1.005 307 S CB 0.356 63.556 63.200 -0.000 0.000 0.909 307 S HN 0.594 nan 8.310 nan 0.000 0.555 308 S N 1.734 117.328 115.700 -0.177 0.000 2.633 308 S HA 0.401 4.871 4.470 0.000 0.000 0.271 308 S C -2.801 171.595 174.600 -0.340 0.000 1.112 308 S CA -0.874 57.155 58.200 -0.285 0.000 0.828 308 S CB 1.138 64.043 63.200 -0.493 0.000 1.086 308 S HN 0.463 nan 8.310 nan 0.000 0.461 309 P HA -0.025 nan 4.420 nan 0.000 0.226 309 P C 0.858 177.890 177.300 -0.446 0.000 1.153 309 P CA 1.025 63.880 63.100 -0.409 0.000 0.777 309 P CB -0.308 31.159 31.700 -0.390 0.000 0.794 310 Y N -0.228 119.819 120.300 -0.422 0.000 2.220 310 Y HA -0.067 4.483 4.550 0.000 0.000 0.291 310 Y C 2.737 178.021 175.900 -1.026 0.000 1.129 310 Y CA 0.283 57.943 58.100 -0.735 0.000 1.161 310 Y CB -0.819 36.926 38.460 -1.192 0.000 0.997 310 Y HN -0.143 nan 8.280 nan 0.000 0.522 311 L N -0.195 120.470 121.223 -0.930 0.000 2.056 311 L HA -0.187 4.153 4.340 0.000 0.000 0.207 311 L C 1.975 178.691 176.870 -0.255 0.000 1.078 311 L CA 1.012 55.438 54.840 -0.689 0.000 0.749 311 L CB -0.259 41.639 42.059 -0.269 0.000 0.901 311 L HN 0.193 nan 8.230 nan 0.000 0.433 312 I N 0.622 121.045 120.570 -0.245 0.000 2.286 312 I HA -0.231 3.939 4.170 0.000 0.000 0.248 312 I C 2.857 178.864 176.117 -0.183 0.000 1.115 312 I CA 1.466 62.650 61.300 -0.194 0.000 1.392 312 I CB -1.902 35.952 38.000 -0.244 0.000 1.065 312 I HN 0.325 nan 8.210 nan 0.000 0.418 313 A N 0.393 123.122 122.820 -0.152 0.000 1.898 313 A HA -0.221 4.099 4.320 0.000 0.000 0.216 313 A C 2.326 179.981 177.584 0.117 0.000 1.181 313 A CA 1.132 53.184 52.037 0.026 0.000 0.620 313 A CB -1.032 18.140 19.000 0.286 0.000 0.819 313 A HN 0.336 nan 8.150 nan 0.000 0.442 314 F N 0.545 120.461 119.950 -0.056 0.000 2.102 314 F HA -0.152 4.375 4.527 0.000 0.000 0.298 314 F C 2.040 177.800 175.800 -0.066 0.000 1.105 314 F CA 1.641 59.647 58.000 0.010 0.000 1.239 314 F CB -0.141 38.913 39.000 0.091 0.000 0.991 314 F HN 0.126 nan 8.300 nan 0.000 0.474 315 L N -0.690 120.587 121.223 0.091 0.000 2.043 315 L HA -0.280 4.060 4.340 0.000 0.000 0.212 315 L C 2.264 178.904 176.870 -0.382 0.000 1.075 315 L CA 1.174 55.882 54.840 -0.220 0.000 0.752 315 L CB -0.983 40.933 42.059 -0.239 0.000 0.891 315 L HN 0.040 nan 8.230 nan 0.000 0.432 316 V N -0.572 119.272 119.914 -0.117 0.000 2.427 316 V HA -0.261 3.859 4.120 0.000 0.000 0.248 316 V C 2.100 178.219 176.094 0.042 0.000 1.051 316 V CA 1.745 64.065 62.300 0.034 0.000 1.048 316 V CB -0.540 31.328 31.823 0.075 0.000 0.666 316 V HN 0.438 nan 8.190 nan 0.000 0.456 317 D N 0.149 120.536 120.400 -0.021 0.000 2.117 317 D HA -0.097 4.543 4.640 0.000 0.000 0.198 317 D C 2.138 178.383 176.300 -0.092 0.000 0.982 317 D CA 1.322 55.279 54.000 -0.071 0.000 0.828 317 D CB -0.036 40.623 40.800 -0.235 0.000 0.967 317 D HN 0.399 nan 8.370 nan 0.000 0.464 318 I N 0.182 120.669 120.570 -0.138 0.000 2.179 318 I HA -0.291 3.880 4.170 0.000 0.000 0.242 318 I C 2.353 178.477 176.117 0.013 0.000 1.088 318 I CA 1.078 62.334 61.300 -0.074 0.000 1.357 318 I CB -0.439 37.511 38.000 -0.083 0.000 1.051 318 I HN 0.051 nan 8.210 nan 0.000 0.409 319 Y N 0.773 121.082 120.300 0.015 0.000 2.165 319 Y HA -0.317 4.233 4.550 0.000 0.000 0.286 319 Y C 2.756 178.630 175.900 -0.044 0.000 1.155 319 Y CA 1.227 59.318 58.100 -0.014 0.000 1.164 319 Y CB -0.237 38.216 38.460 -0.012 0.000 0.978 319 Y HN 0.249 nan 8.280 nan 0.000 0.513 320 E N 0.631 120.914 120.200 0.138 0.000 2.085 320 E HA -0.284 4.066 4.350 0.000 0.000 0.194 320 E C 1.580 178.197 176.600 0.029 0.000 0.994 320 E CA 1.711 58.155 56.400 0.074 0.000 0.801 320 E CB -0.126 29.625 29.700 0.084 0.000 0.743 320 E HN 0.390 nan 8.360 nan 0.000 0.453 321 D N -0.633 119.785 120.400 0.029 0.000 2.183 321 D HA -0.100 4.540 4.640 0.000 0.000 0.203 321 D C 2.023 178.324 176.300 0.003 0.000 0.969 321 D CA 1.001 55.012 54.000 0.019 0.000 0.842 321 D CB 0.075 40.887 40.800 0.019 0.000 0.957 321 D HN 0.207 nan 8.370 nan 0.000 0.484 322 M N -0.404 119.204 119.600 0.014 0.000 2.086 322 M HA -0.113 4.367 4.480 0.000 0.000 0.261 322 M C 2.064 178.320 176.300 -0.073 0.000 1.067 322 M CA 1.108 56.409 55.300 0.002 0.000 1.116 322 M CB -0.216 32.419 32.600 0.059 0.000 1.348 322 M HN 0.106 nan 8.290 nan 0.000 0.407 323 L N -0.700 120.422 121.223 -0.168 0.000 2.362 323 L HA -0.151 4.189 4.340 0.000 0.000 0.219 323 L C 2.065 178.719 176.870 -0.360 0.000 1.134 323 L CA 0.662 55.245 54.840 -0.428 0.000 0.807 323 L CB -0.555 40.984 42.059 -0.867 0.000 0.927 323 L HN 0.243 nan 8.230 nan 0.000 0.447 324 E N 0.171 120.295 120.200 -0.125 0.000 2.299 324 E HA -0.025 4.325 4.350 0.000 0.000 0.193 324 E C 0.828 177.440 176.600 0.021 0.000 0.998 324 E CA 0.471 56.890 56.400 0.032 0.000 0.851 324 E CB 0.266 30.002 29.700 0.059 0.000 0.795 324 E HN 0.299 nan 8.360 nan 0.000 0.492 325 N N 1.225 119.918 118.700 -0.011 0.000 2.467 325 N HA 0.058 4.798 4.740 0.000 0.000 0.278 325 N C -0.938 174.562 175.510 -0.015 0.000 1.306 325 N CA -0.042 53.004 53.050 -0.006 0.000 0.905 325 N CB 0.695 39.177 38.487 -0.008 0.000 1.236 325 N HN 0.095 nan 8.380 nan 0.000 0.509 326 Q N 0.581 120.369 119.800 -0.020 0.000 2.337 326 Q HA -0.209 4.131 4.340 0.000 0.000 0.338 326 Q C 0.467 176.452 176.000 -0.025 0.000 1.211 326 Q CA 0.329 56.118 55.803 -0.023 0.000 1.072 326 Q CB -1.119 27.617 28.738 -0.002 0.000 1.189 326 Q HN 0.606 nan 8.270 nan 0.000 0.295 327 C N -0.455 118.823 119.300 -0.036 0.000 2.411 327 C HA 0.494 4.954 4.460 0.000 0.000 0.358 327 C C 0.672 175.647 174.990 -0.024 0.000 1.349 327 C CA -1.141 57.862 59.018 -0.024 0.000 2.326 327 C CB 0.852 28.581 27.740 -0.019 0.000 2.166 327 C HN 0.575 nan 8.230 nan 0.000 0.609 328 D N 1.132 121.522 120.400 -0.016 0.000 2.344 328 D HA 0.149 4.789 4.640 0.000 0.000 0.244 328 D C 0.043 176.327 176.300 -0.026 0.000 1.134 328 D CA 0.531 54.521 54.000 -0.017 0.000 0.930 328 D CB 0.177 40.971 40.800 -0.010 0.000 1.175 328 D HN 0.691 nan 8.370 nan 0.000 0.437 329 N N 0.887 119.570 118.700 -0.027 0.000 2.738 329 N HA -0.212 4.528 4.740 0.000 0.000 0.249 329 N C 0.931 176.409 175.510 -0.053 0.000 1.047 329 N CA 0.466 53.494 53.050 -0.038 0.000 0.707 329 N CB -0.719 37.744 38.487 -0.040 0.000 0.937 329 N HN 0.440 nan 8.380 nan 0.000 0.545 330 K N 1.425 121.797 120.400 -0.047 0.000 2.032 330 K HA -0.212 4.108 4.320 0.000 0.000 0.218 330 K C 1.823 178.382 176.600 -0.067 0.000 1.054 330 K CA 2.347 58.600 56.287 -0.058 0.000 0.941 330 K CB -0.199 32.282 32.500 -0.033 0.000 0.720 330 K HN 0.559 nan 8.250 nan 0.000 0.449 331 E N -0.434 119.735 120.200 -0.050 0.000 2.106 331 E HA -0.217 4.133 4.350 0.000 0.000 0.192 331 E C 1.671 178.224 176.600 -0.079 0.000 0.984 331 E CA 1.542 57.911 56.400 -0.052 0.000 0.806 331 E CB -0.251 29.427 29.700 -0.036 0.000 0.750 331 E HN 0.452 nan 8.360 nan 0.000 0.458 332 D N 0.146 120.495 120.400 -0.084 0.000 2.123 332 D HA -0.182 4.458 4.640 0.000 0.000 0.196 332 D C 1.844 178.036 176.300 -0.181 0.000 0.992 332 D CA 1.187 55.123 54.000 -0.106 0.000 0.833 332 D CB -0.027 40.722 40.800 -0.084 0.000 0.954 332 D HN 0.182 nan 8.370 nan 0.000 0.455 333 I N 0.328 120.774 120.570 -0.206 0.000 2.252 333 I HA -0.150 4.020 4.170 0.000 0.000 0.245 333 I C 2.340 178.240 176.117 -0.361 0.000 1.102 333 I CA 0.522 61.608 61.300 -0.356 0.000 1.385 333 I CB -1.139 36.720 38.000 -0.235 0.000 1.064 333 I HN 0.223 nan 8.210 nan 0.000 0.414 334 L N 1.818 122.923 121.223 -0.197 0.000 1.989 334 L HA -0.213 4.127 4.340 0.000 0.000 0.211 334 L C 2.186 178.979 176.870 -0.128 0.000 1.071 334 L CA 1.950 56.716 54.840 -0.124 0.000 0.749 334 L CB -1.193 40.835 42.059 -0.052 0.000 0.890 334 L HN 0.237 nan 8.230 nan 0.000 0.431 335 N N -0.064 118.561 118.700 -0.126 0.000 2.149 335 N HA -0.201 4.539 4.740 0.000 0.000 0.188 335 N C 1.804 177.233 175.510 -0.134 0.000 1.019 335 N CA 1.355 54.342 53.050 -0.105 0.000 0.857 335 N CB -0.230 38.205 38.487 -0.086 0.000 0.997 335 N HN 0.459 nan 8.380 nan 0.000 0.426 336 K N 0.771 121.032 120.400 -0.231 0.000 2.063 336 K HA -0.033 4.287 4.320 0.000 0.000 0.208 336 K C 2.068 178.567 176.600 -0.168 0.000 1.048 336 K CA 1.276 57.403 56.287 -0.268 0.000 0.928 336 K CB -0.088 32.062 32.500 -0.584 0.000 0.713 336 K HN 0.140 nan 8.250 nan 0.000 0.442 337 A N 1.221 123.924 122.820 -0.196 0.000 1.873 337 A HA -0.100 4.220 4.320 0.000 0.000 0.215 337 A C 2.076 179.663 177.584 0.006 0.000 1.186 337 A CA 1.118 53.177 52.037 0.036 0.000 0.616 337 A CB -0.570 18.467 19.000 0.061 0.000 0.823 337 A HN 0.156 nan 8.150 nan 0.000 0.442 338 L N -0.507 120.698 121.223 -0.030 0.000 2.141 338 L HA -0.181 4.159 4.340 0.000 0.000 0.209 338 L C 2.609 179.455 176.870 -0.039 0.000 1.094 338 L CA 1.647 56.471 54.840 -0.027 0.000 0.763 338 L CB -0.505 41.536 42.059 -0.030 0.000 0.908 338 L HN 0.651 nan 8.230 nan 0.000 0.437 339 E N 1.019 121.191 120.200 -0.046 0.000 2.047 339 E HA -0.209 4.141 4.350 0.000 0.000 0.191 339 E C 2.336 178.898 176.600 -0.064 0.000 0.987 339 E CA 1.078 57.450 56.400 -0.048 0.000 0.799 339 E CB -0.018 29.655 29.700 -0.044 0.000 0.752 339 E HN 0.481 nan 8.360 nan 0.000 0.449 340 L N 0.468 121.653 121.223 -0.062 0.000 2.056 340 L HA -0.198 4.142 4.340 0.000 0.000 0.207 340 L C 2.866 179.594 176.870 -0.236 0.000 1.078 340 L CA 0.953 55.719 54.840 -0.124 0.000 0.749 340 L CB -0.512 41.500 42.059 -0.077 0.000 0.901 340 L HN 0.384 nan 8.230 nan 0.000 0.433 341 C N -0.129 119.062 119.300 -0.182 0.000 2.413 341 C HA -0.174 4.286 4.460 0.000 0.000 0.277 341 C C 2.789 177.698 174.990 -0.136 0.000 1.265 341 C CA 1.001 59.905 59.018 -0.190 0.000 1.752 341 C CB -0.598 27.139 27.740 -0.005 0.000 1.998 341 C HN 0.504 nan 8.230 nan 0.000 0.489 342 E N 0.946 121.093 120.200 -0.087 0.000 2.072 342 E HA -0.055 4.295 4.350 0.000 0.000 0.190 342 E C 1.900 178.452 176.600 -0.080 0.000 0.982 342 E CA 1.084 57.452 56.400 -0.053 0.000 0.803 342 E CB -0.388 29.291 29.700 -0.037 0.000 0.755 342 E HN 0.581 nan 8.360 nan 0.000 0.453 343 I N 0.207 120.708 120.570 -0.115 0.000 2.208 343 I HA -0.301 3.869 4.170 0.000 0.000 0.245 343 I C 2.176 178.198 176.117 -0.158 0.000 1.097 343 I CA 0.935 62.163 61.300 -0.119 0.000 1.363 343 I CB -0.237 37.688 38.000 -0.124 0.000 1.051 343 I HN 0.161 nan 8.210 nan 0.000 0.413 344 L N 0.338 121.391 121.223 -0.284 0.000 2.027 344 L HA -0.179 4.161 4.340 0.000 0.000 0.206 344 L C 2.806 179.596 176.870 -0.135 0.000 1.074 344 L CA 1.457 56.065 54.840 -0.385 0.000 0.745 344 L CB -0.724 40.696 42.059 -1.065 0.000 0.898 344 L HN 0.209 nan 8.230 nan 0.000 0.433 345 A N -0.686 122.110 122.820 -0.040 0.000 1.969 345 A HA -0.132 4.188 4.320 0.000 0.000 0.218 345 A C 2.301 179.925 177.584 0.066 0.000 1.169 345 A CA 1.350 53.464 52.037 0.128 0.000 0.635 345 A CB -0.148 18.948 19.000 0.161 0.000 0.810 345 A HN 0.218 nan 8.150 nan 0.000 0.445 346 K N -1.316 119.092 120.400 0.013 0.000 2.276 346 K HA 0.084 4.404 4.320 0.000 0.000 0.198 346 K C 1.677 178.275 176.600 -0.004 0.000 1.052 346 K CA 1.209 57.500 56.287 0.007 0.000 0.984 346 K CB 0.375 32.872 32.500 -0.005 0.000 0.836 346 K HN 0.743 nan 8.250 nan 0.000 0.490 347 E N 0.121 120.306 120.200 -0.024 0.000 3.100 347 E HA 0.004 4.354 4.350 0.000 0.000 0.191 347 E C 1.403 177.980 176.600 -0.038 0.000 1.097 347 E CA 0.037 56.420 56.400 -0.029 0.000 1.339 347 E CB 0.411 30.089 29.700 -0.037 0.000 1.330 347 E HN -0.199 nan 8.360 nan 0.000 0.511 348 K N 0.782 121.140 120.400 -0.070 0.000 2.211 348 K HA -0.064 4.256 4.320 0.000 0.000 0.203 348 K C -0.106 176.451 176.600 -0.072 0.000 1.050 348 K CA 1.518 57.752 56.287 -0.089 0.000 0.945 348 K CB 0.181 32.595 32.500 -0.143 0.000 0.732 348 K HN 0.036 nan 8.250 nan 0.000 0.451 349 D N -1.557 118.827 120.400 -0.028 0.000 3.220 349 D HA 0.032 4.672 4.640 0.000 0.000 0.309 349 D C 0.264 176.663 176.300 0.164 0.000 1.276 349 D CA 0.079 54.121 54.000 0.070 0.000 0.736 349 D CB 0.084 40.975 40.800 0.151 0.000 1.304 349 D HN 0.082 nan 8.370 nan 0.000 0.582 350 T N -1.548 113.063 114.554 0.095 0.000 2.881 350 T HA -0.172 4.178 4.350 0.000 0.000 0.270 350 T C 1.960 176.725 174.700 0.108 0.000 1.068 350 T CA 0.482 62.644 62.100 0.104 0.000 1.131 350 T CB -0.180 68.722 68.868 0.057 0.000 0.871 350 T HN 0.266 nan 8.240 nan 0.000 0.479 351 I N 1.253 121.876 120.570 0.089 0.000 2.423 351 I HA 0.016 4.186 4.170 0.000 0.000 0.254 351 I C 2.081 178.241 176.117 0.072 0.000 1.151 351 I CA 1.110 62.448 61.300 0.064 0.000 1.421 351 I CB -0.253 37.773 38.000 0.044 0.000 1.079 351 I HN 0.129 nan 8.210 nan 0.000 0.431 352 R N 0.043 120.621 120.500 0.130 0.000 2.609 352 R HA 0.085 4.425 4.340 0.000 0.000 0.326 352 R C 1.817 178.236 176.300 0.199 0.000 1.090 352 R CA -0.021 56.138 56.100 0.098 0.000 1.072 352 R CB 0.066 30.368 30.300 0.003 0.000 1.330 352 R HN 0.423 nan 8.270 nan 0.000 0.572 353 K N 0.332 120.856 120.400 0.207 0.000 2.074 353 K HA -0.182 4.138 4.320 0.000 0.000 0.209 353 K C 1.009 177.713 176.600 0.174 0.000 1.048 353 K CA 1.251 57.668 56.287 0.215 0.000 0.926 353 K CB 0.035 32.616 32.500 0.134 0.000 0.713 353 K HN 0.004 nan 8.250 nan 0.000 0.444 354 E N 0.261 120.530 120.200 0.115 0.000 2.153 354 E HA -0.175 4.175 4.350 0.000 0.000 0.194 354 E C 1.845 178.511 176.600 0.109 0.000 0.988 354 E CA 1.039 57.494 56.400 0.091 0.000 0.811 354 E CB -0.275 29.455 29.700 0.050 0.000 0.746 354 E HN 0.535 nan 8.360 nan 0.000 0.466 355 Y N -0.709 119.551 120.300 -0.066 0.000 2.206 355 Y HA -0.135 4.415 4.550 0.000 0.000 0.292 355 Y C 2.029 177.897 175.900 -0.052 0.000 1.123 355 Y CA 1.331 59.338 58.100 -0.154 0.000 1.142 355 Y CB -0.658 37.549 38.460 -0.422 0.000 1.006 355 Y HN -0.020 nan 8.280 nan 0.000 0.518 356 W N 0.828 122.147 121.300 0.033 0.000 2.363 356 W HA -0.136 4.524 4.660 0.000 0.000 0.296 356 W C 2.444 178.913 176.519 -0.084 0.000 1.212 356 W CA 1.020 58.319 57.345 -0.076 0.000 1.260 356 W CB -0.137 29.344 29.460 0.036 0.000 1.131 356 W HN -0.099 nan 8.180 nan 0.000 0.530 357 R N -0.872 119.748 120.500 0.200 0.000 2.115 357 R HA -0.175 4.165 4.340 0.000 0.000 0.230 357 R C 2.017 178.357 176.300 0.065 0.000 1.111 357 R CA 1.479 57.648 56.100 0.115 0.000 0.976 357 R CB -0.828 29.534 30.300 0.103 0.000 0.870 357 R HN 0.313 nan 8.270 nan 0.000 0.445 358 Y N 1.501 121.754 120.300 -0.077 0.000 2.163 358 Y HA -0.170 4.380 4.550 0.000 0.000 0.288 358 Y C 1.993 177.808 175.900 -0.143 0.000 1.136 358 Y CA 1.217 59.248 58.100 -0.115 0.000 1.147 358 Y CB -0.098 38.272 38.460 -0.150 0.000 0.987 358 Y HN -0.150 nan 8.280 nan 0.000 0.509 359 I N 0.668 121.028 120.570 -0.349 0.000 2.179 359 I HA -0.229 3.941 4.170 0.000 0.000 0.242 359 I C 2.704 178.705 176.117 -0.194 0.000 1.088 359 I CA 1.649 62.735 61.300 -0.357 0.000 1.357 359 I CB -1.995 35.901 38.000 -0.173 0.000 1.051 359 I HN 0.442 nan 8.210 nan 0.000 0.409 360 G N 0.453 109.213 108.800 -0.067 0.000 2.476 360 G HA2 -0.295 3.665 3.960 0.000 0.000 0.218 360 G HA3 -0.295 3.665 3.960 0.000 0.000 0.218 360 G C 1.977 176.827 174.900 -0.083 0.000 1.164 360 G CA 0.794 45.873 45.100 -0.035 0.000 0.768 360 G HN 0.281 nan 8.290 nan 0.000 0.560 361 R N 0.078 120.505 120.500 -0.122 0.000 2.066 361 R HA 0.011 4.351 4.340 0.000 0.000 0.232 361 R C 3.111 179.297 176.300 -0.190 0.000 1.131 361 R CA 1.417 57.440 56.100 -0.128 0.000 0.955 361 R CB -0.290 29.949 30.300 -0.102 0.000 0.851 361 R HN 0.329 nan 8.270 nan 0.000 0.432 362 S N 0.708 116.204 115.700 -0.339 0.000 2.370 362 S HA -0.125 4.345 4.470 0.000 0.000 0.226 362 S C 1.833 176.307 174.600 -0.211 0.000 1.033 362 S CA 1.134 59.127 58.200 -0.345 0.000 1.011 362 S CB -0.209 62.660 63.200 -0.551 0.000 0.852 362 S HN 0.215 nan 8.310 nan 0.000 0.457 363 L N 1.116 122.261 121.223 -0.130 0.000 2.017 363 L HA -0.141 4.199 4.340 0.000 0.000 0.208 363 L C 2.940 179.795 176.870 -0.025 0.000 1.073 363 L CA 1.123 55.968 54.840 0.008 0.000 0.745 363 L CB -0.571 41.528 42.059 0.068 0.000 0.894 363 L HN 0.271 nan 8.230 nan 0.000 0.432 364 Q N -0.327 119.444 119.800 -0.049 0.000 2.061 364 Q HA -0.239 4.101 4.340 0.000 0.000 0.204 364 Q C 2.490 178.446 176.000 -0.074 0.000 0.984 364 Q CA 2.132 57.909 55.803 -0.043 0.000 0.846 364 Q CB -0.446 28.265 28.738 -0.045 0.000 0.902 364 Q HN 0.414 nan 8.270 nan 0.000 0.421 365 S N 0.741 116.376 115.700 -0.108 0.000 2.387 365 S HA -0.177 4.293 4.470 0.000 0.000 0.230 365 S C 1.508 176.015 174.600 -0.154 0.000 1.035 365 S CA 1.929 60.059 58.200 -0.117 0.000 1.014 365 S CB -0.013 63.114 63.200 -0.123 0.000 0.836 365 S HN 0.515 nan 8.310 nan 0.000 0.466 366 K N -1.914 118.324 120.400 -0.270 0.000 2.413 366 K HA 0.243 4.563 4.320 0.000 0.000 0.204 366 K C 0.451 176.758 176.600 -0.489 0.000 1.041 366 K CA -0.176 55.880 56.287 -0.385 0.000 1.082 366 K CB 0.152 32.367 32.500 -0.476 0.000 0.871 366 K HN 0.331 nan 8.250 nan 0.000 0.535 367 H N 0.620 119.669 119.070 -0.035 0.000 3.398 367 H HA 0.135 4.691 4.556 0.000 0.000 0.260 367 H C 0.075 175.384 175.328 -0.033 0.000 1.189 367 H CA -0.088 55.942 56.048 -0.031 0.000 1.145 367 H CB 0.846 30.589 29.762 -0.031 0.000 1.599 367 H HN 0.248 nan 8.280 nan 0.000 0.615 368 S N 1.639 117.369 115.700 0.051 0.000 2.579 368 S HA 0.015 4.485 4.470 0.000 0.000 0.275 368 S C 1.660 176.269 174.600 0.015 0.000 1.345 368 S CA -0.447 57.765 58.200 0.020 0.000 1.031 368 S CB 1.580 64.777 63.200 -0.004 0.000 0.892 368 S HN 0.568 nan 8.310 nan 0.000 0.529 369 R N 0.848 121.352 120.500 0.005 0.000 2.170 369 R HA -0.087 4.253 4.340 0.000 0.000 0.242 369 R C 0.796 177.095 176.300 -0.001 0.000 1.145 369 R CA 1.523 57.624 56.100 0.002 0.000 0.984 369 R CB -0.396 29.901 30.300 -0.005 0.000 0.869 369 R HN 0.634 nan 8.270 nan 0.000 0.455 370 E N 0.677 120.874 120.200 -0.005 0.000 2.479 370 E HA 0.088 4.438 4.350 0.000 0.000 0.193 370 E C 1.333 177.926 176.600 -0.012 0.000 1.049 370 E CA 0.210 56.605 56.400 -0.008 0.000 0.870 370 E CB 0.549 30.243 29.700 -0.011 0.000 0.944 370 E HN 0.342 nan 8.360 nan 0.000 0.492 371 S N 1.819 117.512 115.700 -0.012 0.000 2.382 371 S HA -0.140 4.330 4.470 0.000 0.000 0.228 371 S C 1.468 176.056 174.600 -0.020 0.000 1.027 371 S CA 1.577 59.763 58.200 -0.023 0.000 0.991 371 S CB -0.040 63.141 63.200 -0.032 0.000 0.823 371 S HN 0.456 nan 8.310 nan 0.000 0.469 372 D N -0.006 120.389 120.400 -0.009 0.000 2.369 372 D HA 0.025 4.665 4.640 0.000 0.000 0.211 372 D C 0.101 176.397 176.300 -0.006 0.000 1.077 372 D CA -0.081 53.915 54.000 -0.007 0.000 0.842 372 D CB -0.007 40.794 40.800 0.001 0.000 0.947 372 D HN 0.200 nan 8.370 nan 0.000 0.509 373 I N 2.615 123.181 120.570 -0.007 0.000 2.416 373 I HA 0.231 4.401 4.170 0.000 0.000 0.288 373 I C -1.902 174.211 176.117 -0.008 0.000 1.051 373 I CA -2.014 59.282 61.300 -0.007 0.000 1.375 373 I CB 0.211 38.207 38.000 -0.007 0.000 1.407 373 I HN -0.237 nan 8.210 nan 0.000 0.516 374 P HA 0.074 nan 4.420 nan 0.000 0.267 374 P C 0.634 177.930 177.300 -0.007 0.000 1.200 374 P CA -0.085 63.011 63.100 -0.007 0.000 0.772 374 P CB 0.737 32.434 31.700 -0.005 0.000 0.855 375 A N 2.194 125.010 122.820 -0.007 0.000 1.940 375 A HA -0.196 4.124 4.320 0.000 0.000 0.219 375 A C 2.111 179.691 177.584 -0.006 0.000 1.176 375 A CA 2.190 54.223 52.037 -0.007 0.000 0.631 375 A CB -1.561 17.434 19.000 -0.007 0.000 0.814 375 A HN 0.626 nan 8.150 nan 0.000 0.446 376 S N -0.632 115.065 115.700 -0.006 0.000 2.423 376 S HA 0.020 4.490 4.470 0.000 0.000 0.231 376 S C 1.039 175.636 174.600 -0.005 0.000 1.014 376 S CA 0.640 58.838 58.200 -0.005 0.000 0.965 376 S CB -1.060 62.138 63.200 -0.004 0.000 0.785 376 S HN 0.216 nan 8.310 nan 0.000 0.495 377 V N 0.000 119.911 119.914 -0.005 0.000 2.409 377 V HA 0.000 4.120 4.120 0.000 0.000 0.244 377 V CA 0.000 62.297 62.300 -0.005 0.000 1.235 377 V CB 0.000 31.820 31.823 -0.005 0.000 1.184 377 V HN 0.000 nan 8.190 nan 0.000 0.556