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 1sa4_1_A DATA FIRST_RESID 55 DATA SEQUENCE FVSLDSPSYV LYRDRAEWAD IDPVPQNDGP NPVVQIIYSD KFRDVYDYFR DATA SEQUENCE AVLQRDERSE RAFKLTRDAI ELNAANYTVW HFRRVLLKSL QKDLHEEMNY DATA SEQUENCE ITAIIEEQPK NYQVWHHRRV LVEWLRDPSQ ELEFIADILN QDAKNYHAWQ DATA SEQUENCE HRQWVIQEFK LWDNELQYVD QLLKEDVRNN SVWNQRYFVI SNTTGYNDRA DATA SEQUENCE VLEREVQYTL EMIKLVPHNE SAWNYLKGIL QDRGLSKYPN LLNQLLDLQP DATA SEQUENCE SHSSPYLIAF LVDIYEDMLE NQCDNKEDIL NKALELCEIL AKEKDTIRKE DATA SEQUENCE YWRYIGRSLQ SKHST 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 0.000 175.816 175.800 0.027 0.000 0.967 55 F CA 0.000 58.013 58.000 0.022 0.000 1.383 55 F CB 0.000 39.010 39.000 0.017 0.000 1.145 56 V N 1.570 121.643 119.914 0.266 0.000 2.540 56 V HA 0.614 4.733 4.120 -0.000 0.000 0.302 56 V C -0.367 175.845 176.094 0.197 0.000 1.035 56 V CA -0.264 62.147 62.300 0.185 0.000 0.873 56 V CB 1.771 33.689 31.823 0.157 0.000 0.992 56 V HN 0.292 nan 8.190 nan 0.000 0.428 57 S N 4.966 120.746 115.700 0.134 0.000 2.617 57 S HA 0.373 4.843 4.470 -0.000 0.000 0.269 57 S C 1.095 175.649 174.600 -0.077 0.000 1.292 57 S CA -0.365 57.865 58.200 0.050 0.000 1.010 57 S CB 1.166 64.376 63.200 0.018 0.000 0.944 57 S HN 0.764 nan 8.310 nan 0.000 0.536 58 L N 1.762 122.814 121.223 -0.285 0.000 2.187 58 L HA -0.100 4.239 4.340 -0.000 0.000 0.213 58 L C 1.037 177.618 176.870 -0.481 0.000 1.100 58 L CA 1.486 55.902 54.840 -0.707 0.000 0.765 58 L CB -0.360 41.439 42.059 -0.433 0.000 0.904 58 L HN 0.699 nan 8.230 nan 0.000 0.437 59 D N -2.012 118.266 120.400 -0.204 0.000 2.369 59 D HA 0.036 4.676 4.640 -0.000 0.000 0.211 59 D C 0.598 176.879 176.300 -0.032 0.000 1.077 59 D CA 0.001 53.940 54.000 -0.101 0.000 0.842 59 D CB 0.349 41.114 40.800 -0.057 0.000 0.947 59 D HN 0.022 nan 8.370 nan 0.000 0.509 60 S N 2.256 117.954 115.700 -0.002 0.000 2.560 60 S HA 0.038 4.508 4.470 -0.000 0.000 0.284 60 S C -1.184 173.458 174.600 0.070 0.000 1.327 60 S CA -0.874 57.355 58.200 0.049 0.000 1.055 60 S CB 1.006 64.256 63.200 0.084 0.000 0.868 60 S HN 0.181 nan 8.310 nan 0.000 0.506 61 P HA -0.092 nan 4.420 nan 0.000 0.220 61 P C 0.866 178.201 177.300 0.057 0.000 1.148 61 P CA 1.040 64.168 63.100 0.047 0.000 0.803 61 P CB -0.038 31.679 31.700 0.028 0.000 0.782 62 S N -2.603 113.132 115.700 0.058 0.000 2.597 62 S HA 0.031 4.501 4.470 -0.000 0.000 0.224 62 S C 0.429 175.059 174.600 0.050 0.000 0.955 62 S CA -0.894 57.329 58.200 0.038 0.000 0.933 62 S CB -1.301 61.905 63.200 0.011 0.000 0.788 62 S HN 0.030 nan 8.310 nan 0.000 0.488 63 Y N 2.011 122.292 120.300 -0.031 0.000 2.610 63 Y HA 0.419 4.969 4.550 -0.000 0.000 0.332 63 Y C -0.364 175.493 175.900 -0.071 0.000 1.201 63 Y CA -0.087 57.982 58.100 -0.052 0.000 1.465 63 Y CB 0.554 38.992 38.460 -0.038 0.000 1.283 63 Y HN 0.092 nan 8.280 nan 0.000 0.563 64 V N 7.678 127.125 119.914 -0.778 0.000 2.604 64 V HA 0.269 4.389 4.120 -0.000 0.000 0.305 64 V C -0.188 175.357 176.094 -0.914 0.000 1.043 64 V CA -1.295 60.642 62.300 -0.604 0.000 0.888 64 V CB 1.736 33.327 31.823 -0.388 0.000 0.995 64 V HN 0.688 nan 8.190 nan 0.000 0.429 65 L N 3.405 124.348 121.223 -0.468 0.000 2.483 65 L HA 0.112 4.452 4.340 -0.000 0.000 0.276 65 L C 1.062 177.673 176.870 -0.432 0.000 1.213 65 L CA 0.110 54.764 54.840 -0.309 0.000 0.843 65 L CB 0.094 42.117 42.059 -0.059 0.000 1.107 65 L HN 0.693 nan 8.230 nan 0.000 0.487 66 Y N 1.507 121.515 120.300 -0.486 0.000 2.256 66 Y HA -0.236 4.314 4.550 -0.000 0.000 0.288 66 Y C 2.447 177.925 175.900 -0.703 0.000 1.155 66 Y CA 1.557 59.165 58.100 -0.820 0.000 1.203 66 Y CB -0.318 37.320 38.460 -1.371 0.000 0.980 66 Y HN 0.553 nan 8.280 nan 0.000 0.530 67 R N -0.331 120.045 120.500 -0.207 0.000 2.285 67 R HA -0.079 4.261 4.340 -0.000 0.000 0.213 67 R C 0.322 176.627 176.300 0.007 0.000 1.068 67 R CA 1.676 57.810 56.100 0.055 0.000 1.004 67 R CB -0.218 30.202 30.300 0.201 0.000 0.873 67 R HN 0.185 nan 8.270 nan 0.000 0.467 68 D N 0.479 120.827 120.400 -0.086 0.000 2.398 68 D HA 0.081 4.721 4.640 -0.000 0.000 0.210 68 D C -0.179 176.071 176.300 -0.084 0.000 1.094 68 D CA 0.049 54.008 54.000 -0.069 0.000 0.839 68 D CB 0.396 41.145 40.800 -0.086 0.000 0.963 68 D HN 0.191 nan 8.370 nan 0.000 0.506 69 R N 0.699 121.133 120.500 -0.110 0.000 2.265 69 R HA 0.472 4.812 4.340 -0.000 0.000 0.314 69 R C 1.002 177.334 176.300 0.055 0.000 1.053 69 R CA -0.221 55.850 56.100 -0.048 0.000 0.931 69 R CB 1.417 31.688 30.300 -0.049 0.000 1.024 69 R HN -0.118 nan 8.270 nan 0.000 0.457 70 A N 3.574 126.411 122.820 0.028 0.000 1.972 70 A HA -0.183 4.137 4.320 -0.000 0.000 0.219 70 A C 1.742 179.345 177.584 0.031 0.000 1.169 70 A CA 1.369 53.425 52.037 0.031 0.000 0.635 70 A CB -0.220 18.785 19.000 0.007 0.000 0.810 70 A HN 0.853 nan 8.150 nan 0.000 0.446 71 E N -1.701 118.509 120.200 0.016 0.000 2.478 71 E HA -0.176 4.174 4.350 -0.000 0.000 0.198 71 E C 0.749 177.229 176.600 -0.200 0.000 1.046 71 E CA 0.599 56.944 56.400 -0.091 0.000 0.870 71 E CB -0.323 29.300 29.700 -0.128 0.000 0.818 71 E HN 0.861 nan 8.360 nan 0.000 0.527 72 W N 0.030 121.318 121.300 -0.020 0.000 2.870 72 W HA 0.518 5.178 4.660 -0.000 0.000 0.358 72 W C 2.024 178.588 176.519 0.075 0.000 1.043 72 W CA 0.120 57.476 57.345 0.019 0.000 1.692 72 W CB 0.631 30.047 29.460 -0.074 0.000 1.100 72 W HN 0.126 nan 8.180 nan 0.000 0.557 73 A N 0.922 123.865 122.820 0.204 0.000 1.972 73 A HA -0.239 4.081 4.320 -0.000 0.000 0.219 73 A C 1.866 179.536 177.584 0.143 0.000 1.169 73 A CA 2.139 54.274 52.037 0.164 0.000 0.635 73 A CB -0.645 18.410 19.000 0.091 0.000 0.810 73 A HN 0.395 nan 8.150 nan 0.000 0.446 74 D N -0.849 119.612 120.400 0.103 0.000 2.348 74 D HA -0.019 4.621 4.640 -0.000 0.000 0.216 74 D C 0.717 177.075 176.300 0.097 0.000 0.970 74 D CA 0.368 54.410 54.000 0.070 0.000 0.889 74 D CB -0.090 40.721 40.800 0.017 0.000 0.912 74 D HN 0.487 nan 8.370 nan 0.000 0.524 75 I N 1.260 121.941 120.570 0.184 0.000 2.433 75 I HA 0.131 4.301 4.170 -0.000 0.000 0.292 75 I C -1.022 175.208 176.117 0.187 0.000 1.001 75 I CA -0.788 60.626 61.300 0.190 0.000 1.119 75 I CB 1.753 39.913 38.000 0.267 0.000 1.289 75 I HN -0.294 nan 8.210 nan 0.000 0.438 76 D N 9.390 129.822 120.400 0.054 0.000 2.308 76 D HA 0.280 4.920 4.640 -0.000 0.000 0.251 76 D C -2.200 173.972 176.300 -0.213 0.000 1.127 76 D CA -0.774 53.202 54.000 -0.040 0.000 0.876 76 D CB 1.185 41.964 40.800 -0.035 0.000 1.176 76 D HN 0.366 nan 8.370 nan 0.000 0.446 77 P HA 0.055 nan 4.420 nan 0.000 0.272 77 P C -0.477 176.622 177.300 -0.334 0.000 1.223 77 P CA -0.368 62.313 63.100 -0.699 0.000 0.784 77 P CB 1.024 32.193 31.700 -0.886 0.000 0.923 78 V N 4.706 124.447 119.914 -0.287 0.000 2.326 78 V HA 0.249 4.369 4.120 -0.000 0.000 0.281 78 V C -1.788 174.230 176.094 -0.127 0.000 1.015 78 V CA -1.923 60.276 62.300 -0.169 0.000 0.823 78 V CB 1.158 32.890 31.823 -0.151 0.000 1.009 78 V HN 0.599 nan 8.190 nan 0.000 0.436 79 P HA 0.076 nan 4.420 nan 0.000 0.272 79 P C -0.716 176.569 177.300 -0.025 0.000 1.230 79 P CA -0.330 62.742 63.100 -0.046 0.000 0.788 79 P CB 0.950 32.635 31.700 -0.025 0.000 0.949 80 Q N 1.924 121.723 119.800 -0.002 0.000 2.288 80 Q HA 0.110 4.450 4.340 -0.000 0.000 0.258 80 Q C -0.347 175.671 176.000 0.030 0.000 0.957 80 Q CA -0.397 55.416 55.803 0.016 0.000 0.919 80 Q CB 0.087 28.845 28.738 0.032 0.000 1.185 80 Q HN 0.254 nan 8.270 nan 0.000 0.408 81 N N 3.701 122.413 118.700 0.021 0.000 2.469 81 N HA 0.066 4.806 4.740 -0.000 0.000 0.239 81 N C -0.914 174.613 175.510 0.030 0.000 1.053 81 N CA -0.190 52.872 53.050 0.021 0.000 0.937 81 N CB 0.932 39.425 38.487 0.009 0.000 1.163 81 N HN 0.526 nan 8.380 nan 0.000 0.509 82 D N 2.756 123.178 120.400 0.037 0.000 2.340 82 D HA 0.222 4.862 4.640 -0.000 0.000 0.217 82 D C 0.701 177.014 176.300 0.022 0.000 1.081 82 D CA 0.532 54.554 54.000 0.036 0.000 0.842 82 D CB -0.169 40.658 40.800 0.046 0.000 0.934 82 D HN 0.788 nan 8.370 nan 0.000 0.511 83 G N 1.981 110.792 108.800 0.018 0.000 2.781 83 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.683 83 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.683 83 G C -1.545 173.361 174.900 0.010 0.000 1.390 83 G CA -0.346 44.761 45.100 0.012 0.000 0.850 83 G HN -0.033 nan 8.290 nan 0.000 0.557 84 P HA -0.052 nan 4.420 nan 0.000 0.217 84 P C 0.566 177.868 177.300 0.004 0.000 1.150 84 P CA 1.438 64.541 63.100 0.006 0.000 0.832 84 P CB -0.022 31.681 31.700 0.004 0.000 0.787 85 N N 1.334 120.035 118.700 0.002 0.000 2.918 85 N HA 0.236 4.976 4.740 -0.000 0.000 0.270 85 N C -2.427 173.082 175.510 -0.002 0.000 1.536 85 N CA -1.311 51.739 53.050 -0.001 0.000 0.877 85 N CB 0.212 38.699 38.487 -0.002 0.000 1.190 85 N HN 0.228 nan 8.380 nan 0.000 0.492 86 P HA 0.031 nan 4.420 nan 0.000 0.268 86 P C -0.319 176.974 177.300 -0.012 0.000 1.208 86 P CA -0.169 62.929 63.100 -0.004 0.000 0.777 86 P CB 0.962 32.660 31.700 -0.003 0.000 0.875 87 V N -1.511 118.396 119.914 -0.013 0.000 3.001 87 V HA 0.450 4.570 4.120 -0.000 0.000 0.314 87 V C 0.778 176.855 176.094 -0.028 0.000 1.099 87 V CA -0.676 61.612 62.300 -0.019 0.000 0.989 87 V CB 1.238 33.054 31.823 -0.012 0.000 1.040 87 V HN 0.600 nan 8.190 nan 0.000 0.434 88 V N -1.535 118.357 119.914 -0.036 0.000 4.931 88 V HA -0.252 3.868 4.120 -0.000 0.000 0.254 88 V C 0.334 176.382 176.094 -0.076 0.000 0.620 88 V CA 1.720 63.989 62.300 -0.050 0.000 0.715 88 V CB -2.490 29.313 31.823 -0.034 0.000 0.589 88 V HN 1.497 nan 8.190 nan 0.000 0.982 89 Q N 0.637 120.384 119.800 -0.088 0.000 2.293 89 Q HA 0.587 4.927 4.340 -0.000 0.000 0.263 89 Q C 0.024 175.881 176.000 -0.237 0.000 1.002 89 Q CA -0.639 55.086 55.803 -0.130 0.000 0.910 89 Q CB 0.880 29.564 28.738 -0.090 0.000 1.185 89 Q HN 0.855 nan 8.270 nan 0.000 0.401 90 I N 5.071 125.388 120.570 -0.421 0.000 2.352 90 I HA 0.107 4.277 4.170 -0.000 0.000 0.290 90 I C 0.056 175.670 176.117 -0.839 0.000 1.036 90 I CA -0.641 60.269 61.300 -0.649 0.000 1.336 90 I CB 0.940 38.425 38.000 -0.858 0.000 1.407 90 I HN 0.562 nan 8.210 nan 0.000 0.497 91 I N 7.999 128.281 120.570 -0.479 0.000 2.278 91 I HA 0.077 4.247 4.170 -0.000 0.000 0.300 91 I C 0.116 176.067 176.117 -0.277 0.000 1.174 91 I CA -0.231 60.885 61.300 -0.307 0.000 1.347 91 I CB -1.525 36.382 38.000 -0.156 0.000 1.473 91 I HN 0.389 nan 8.210 nan 0.000 0.595 92 Y N 2.910 123.147 120.300 -0.106 0.000 2.550 92 Y HA 0.060 4.609 4.550 -0.000 0.000 0.343 92 Y C 1.669 177.559 175.900 -0.017 0.000 1.245 92 Y CA -0.129 57.893 58.100 -0.130 0.000 1.462 92 Y CB 0.320 38.758 38.460 -0.036 0.000 1.340 92 Y HN 0.586 nan 8.280 nan 0.000 0.604 93 S N -0.106 115.703 115.700 0.182 0.000 2.600 93 S HA -0.020 4.450 4.470 -0.000 0.000 0.265 93 S C 0.806 175.534 174.600 0.214 0.000 1.325 93 S CA -0.320 57.975 58.200 0.159 0.000 1.002 93 S CB 0.968 64.255 63.200 0.146 0.000 0.921 93 S HN 0.809 nan 8.310 nan 0.000 0.554 94 D N 0.609 121.106 120.400 0.161 0.000 2.117 94 D HA -0.095 4.545 4.640 -0.000 0.000 0.197 94 D C 1.722 178.132 176.300 0.183 0.000 0.987 94 D CA 1.550 55.644 54.000 0.157 0.000 0.829 94 D CB -0.164 40.708 40.800 0.119 0.000 0.961 94 D HN 0.671 nan 8.370 nan 0.000 0.460 95 K N -0.995 119.518 120.400 0.189 0.000 2.057 95 K HA -0.090 4.229 4.320 -0.000 0.000 0.206 95 K C 2.084 178.807 176.600 0.205 0.000 1.050 95 K CA 0.796 57.202 56.287 0.198 0.000 0.935 95 K CB -0.301 32.287 32.500 0.146 0.000 0.715 95 K HN 0.165 nan 8.250 nan 0.000 0.439 96 F N 1.831 121.841 119.950 0.100 0.000 2.075 96 F HA -0.198 4.329 4.527 -0.000 0.000 0.297 96 F C 2.580 178.434 175.800 0.090 0.000 1.113 96 F CA 1.455 59.522 58.000 0.111 0.000 1.218 96 F CB -0.010 39.059 39.000 0.115 0.000 0.984 96 F HN -0.140 nan 8.300 nan 0.000 0.472 97 R N 0.307 121.006 120.500 0.333 0.000 2.081 97 R HA -0.228 4.112 4.340 -0.000 0.000 0.235 97 R C 2.043 178.399 176.300 0.093 0.000 1.131 97 R CA 2.157 58.346 56.100 0.148 0.000 0.960 97 R CB -0.784 29.612 30.300 0.161 0.000 0.856 97 R HN 0.437 nan 8.270 nan 0.000 0.436 98 D N -0.492 119.984 120.400 0.127 0.000 2.106 98 D HA -0.163 4.477 4.640 -0.000 0.000 0.191 98 D C 1.830 178.175 176.300 0.075 0.000 0.997 98 D CA 1.798 55.886 54.000 0.146 0.000 0.834 98 D CB 0.026 40.929 40.800 0.173 0.000 0.956 98 D HN 0.098 nan 8.370 nan 0.000 0.448 99 V N -0.427 119.451 119.914 -0.060 0.000 2.343 99 V HA -0.242 3.878 4.120 -0.000 0.000 0.247 99 V C 1.994 177.810 176.094 -0.463 0.000 1.051 99 V CA 1.686 63.766 62.300 -0.367 0.000 1.036 99 V CB -0.755 30.811 31.823 -0.428 0.000 0.654 99 V HN 0.334 nan 8.190 nan 0.000 0.451 100 Y N 0.058 120.172 120.300 -0.311 0.000 2.373 100 Y HA -0.127 4.423 4.550 -0.000 0.000 0.293 100 Y C 2.365 178.184 175.900 -0.135 0.000 1.129 100 Y CA 1.299 59.255 58.100 -0.240 0.000 1.226 100 Y CB -0.218 38.027 38.460 -0.359 0.000 1.000 100 Y HN 0.301 nan 8.280 nan 0.000 0.549 101 D N -1.244 119.132 120.400 -0.039 0.000 2.144 101 D HA -0.175 4.465 4.640 -0.000 0.000 0.200 101 D C 1.585 177.714 176.300 -0.284 0.000 0.978 101 D CA 1.443 55.363 54.000 -0.133 0.000 0.833 101 D CB -0.300 40.418 40.800 -0.137 0.000 0.961 101 D HN 0.350 nan 8.370 nan 0.000 0.470 102 Y N -0.827 119.322 120.300 -0.252 0.000 2.365 102 Y HA -0.013 4.537 4.550 -0.000 0.000 0.293 102 Y C 1.972 177.686 175.900 -0.310 0.000 1.119 102 Y CA 0.214 58.117 58.100 -0.329 0.000 1.203 102 Y CB -0.265 37.808 38.460 -0.645 0.000 1.026 102 Y HN -0.084 nan 8.280 nan 0.000 0.549 103 F N 1.102 120.840 119.950 -0.354 0.000 2.102 103 F HA -0.180 4.347 4.527 -0.000 0.000 0.298 103 F C 2.218 177.852 175.800 -0.277 0.000 1.105 103 F CA 1.560 59.340 58.000 -0.367 0.000 1.239 103 F CB -0.362 38.316 39.000 -0.536 0.000 0.991 103 F HN -0.188 nan 8.300 nan 0.000 0.474 104 R N 0.096 120.413 120.500 -0.305 0.000 2.127 104 R HA -0.148 4.192 4.340 -0.000 0.000 0.238 104 R C 2.412 178.502 176.300 -0.349 0.000 1.134 104 R CA 1.124 57.019 56.100 -0.341 0.000 0.975 104 R CB -0.753 29.462 30.300 -0.142 0.000 0.865 104 R HN 0.433 nan 8.270 nan 0.000 0.447 105 A N 0.791 123.442 122.820 -0.282 0.000 1.873 105 A HA -0.123 4.197 4.320 -0.000 0.000 0.215 105 A C 2.347 179.826 177.584 -0.175 0.000 1.186 105 A CA 1.636 53.554 52.037 -0.198 0.000 0.616 105 A CB -0.665 18.237 19.000 -0.163 0.000 0.823 105 A HN 0.242 nan 8.150 nan 0.000 0.442 106 V N -2.077 117.728 119.914 -0.182 0.000 2.427 106 V HA -0.156 3.963 4.120 -0.000 0.000 0.248 106 V C 2.292 178.159 176.094 -0.377 0.000 1.051 106 V CA 1.920 64.142 62.300 -0.131 0.000 1.048 106 V CB -1.007 30.844 31.823 0.046 0.000 0.666 106 V HN 0.324 nan 8.190 nan 0.000 0.456 107 L N 0.598 121.355 121.223 -0.777 0.000 2.056 107 L HA -0.125 4.214 4.340 -0.000 0.000 0.207 107 L C 2.735 179.349 176.870 -0.427 0.000 1.078 107 L CA 2.563 56.846 54.840 -0.928 0.000 0.749 107 L CB -0.860 40.508 42.059 -1.152 0.000 0.901 107 L HN 0.540 nan 8.230 nan 0.000 0.433 108 Q N -0.628 118.981 119.800 -0.319 0.000 2.170 108 Q HA -0.194 4.146 4.340 -0.000 0.000 0.203 108 Q C 1.897 177.834 176.000 -0.106 0.000 0.976 108 Q CA 1.547 57.245 55.803 -0.175 0.000 0.858 108 Q CB 0.029 28.677 28.738 -0.149 0.000 0.907 108 Q HN 0.479 nan 8.270 nan 0.000 0.433 109 R N 0.264 120.706 120.500 -0.097 0.000 2.317 109 R HA 0.031 4.371 4.340 -0.000 0.000 0.208 109 R C -0.185 176.119 176.300 0.006 0.000 0.914 109 R CA 0.517 56.597 56.100 -0.034 0.000 1.060 109 R CB 0.225 30.515 30.300 -0.017 0.000 1.015 109 R HN 0.221 nan 8.270 nan 0.000 0.498 110 D N 2.468 122.869 120.400 0.003 0.000 2.692 110 D HA -0.222 4.418 4.640 -0.000 0.000 0.233 110 D C -0.686 175.723 176.300 0.182 0.000 1.172 110 D CA 0.694 54.773 54.000 0.131 0.000 0.636 110 D CB -0.656 40.213 40.800 0.115 0.000 1.028 110 D HN 0.386 nan 8.370 nan 0.000 0.419 111 E N 0.908 121.225 120.200 0.196 0.000 2.166 111 E HA 0.050 4.400 4.350 -0.000 0.000 0.279 111 E C -0.104 176.615 176.600 0.198 0.000 1.095 111 E CA -0.552 55.943 56.400 0.158 0.000 0.888 111 E CB 0.415 30.186 29.700 0.118 0.000 1.041 111 E HN 0.103 nan 8.360 nan 0.000 0.414 112 R N 3.374 123.921 120.500 0.078 0.000 2.870 112 R HA 0.155 4.495 4.340 -0.000 0.000 0.254 112 R C -0.440 175.845 176.300 -0.024 0.000 1.392 112 R CA -0.204 55.889 56.100 -0.012 0.000 1.322 112 R CB -0.072 30.198 30.300 -0.051 0.000 1.205 112 R HN 0.465 nan 8.270 nan 0.000 0.597 113 S N -1.206 114.498 115.700 0.006 0.000 2.671 113 S HA 0.279 4.749 4.470 -0.000 0.000 0.299 113 S C 0.855 175.460 174.600 0.008 0.000 1.116 113 S CA -0.842 57.346 58.200 -0.020 0.000 0.912 113 S CB 2.340 65.515 63.200 -0.042 0.000 1.130 113 S HN 0.280 nan 8.310 nan 0.000 0.501 114 E N 1.261 121.445 120.200 -0.027 0.000 2.106 114 E HA -0.125 4.225 4.350 -0.000 0.000 0.192 114 E C 2.105 178.749 176.600 0.072 0.000 0.984 114 E CA 1.788 58.193 56.400 0.008 0.000 0.806 114 E CB -0.249 29.418 29.700 -0.055 0.000 0.750 114 E HN 0.733 nan 8.360 nan 0.000 0.458 115 R N 0.068 120.566 120.500 -0.004 0.000 2.092 115 R HA 0.069 4.409 4.340 -0.000 0.000 0.231 115 R C 2.277 178.781 176.300 0.340 0.000 1.119 115 R CA 1.331 57.464 56.100 0.054 0.000 0.970 115 R CB -0.631 29.442 30.300 -0.379 0.000 0.864 115 R HN 0.126 nan 8.270 nan 0.000 0.440 116 A N 1.102 124.091 122.820 0.280 0.000 1.898 116 A HA -0.127 4.193 4.320 -0.000 0.000 0.216 116 A C 2.002 179.779 177.584 0.322 0.000 1.181 116 A CA 1.068 53.357 52.037 0.420 0.000 0.620 116 A CB -0.705 18.534 19.000 0.398 0.000 0.819 116 A HN 0.467 nan 8.150 nan 0.000 0.442 117 F N 0.951 120.944 119.950 0.071 0.000 2.095 117 F HA -0.160 4.367 4.527 -0.000 0.000 0.298 117 F C 2.109 177.883 175.800 -0.043 0.000 1.104 117 F CA 2.160 60.147 58.000 -0.022 0.000 1.232 117 F CB -0.214 38.738 39.000 -0.080 0.000 0.987 117 F HN 0.134 nan 8.300 nan 0.000 0.475 118 K N -0.193 120.189 120.400 -0.031 0.000 2.147 118 K HA -0.162 4.158 4.320 -0.000 0.000 0.205 118 K C 1.959 178.494 176.600 -0.108 0.000 1.049 118 K CA 1.395 57.587 56.287 -0.157 0.000 0.936 118 K CB -0.538 31.933 32.500 -0.048 0.000 0.722 118 K HN 0.300 nan 8.250 nan 0.000 0.446 119 L N 1.594 122.835 121.223 0.030 0.000 2.046 119 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 119 L C 2.356 179.075 176.870 -0.252 0.000 1.077 119 L CA 2.210 56.992 54.840 -0.096 0.000 0.747 119 L CB -1.053 40.931 42.059 -0.124 0.000 0.896 119 L HN 0.295 nan 8.230 nan 0.000 0.432 120 T N -2.580 111.841 114.554 -0.223 0.000 2.803 120 T HA -0.291 4.059 4.350 -0.000 0.000 0.269 120 T C 2.078 176.481 174.700 -0.496 0.000 1.052 120 T CA 1.460 63.343 62.100 -0.361 0.000 1.136 120 T CB -0.666 68.045 68.868 -0.262 0.000 0.864 120 T HN 0.507 nan 8.240 nan 0.000 0.467 121 R N 1.199 121.411 120.500 -0.480 0.000 2.096 121 R HA -0.132 4.207 4.340 -0.000 0.000 0.235 121 R C 1.763 177.896 176.300 -0.278 0.000 1.127 121 R CA 1.935 57.783 56.100 -0.420 0.000 0.968 121 R CB -0.398 29.640 30.300 -0.436 0.000 0.861 121 R HN 0.387 nan 8.270 nan 0.000 0.440 122 D N 0.228 120.482 120.400 -0.243 0.000 2.149 122 D HA -0.063 4.577 4.640 -0.000 0.000 0.201 122 D C 1.745 177.853 176.300 -0.320 0.000 0.972 122 D CA 1.319 55.204 54.000 -0.190 0.000 0.835 122 D CB -0.158 40.613 40.800 -0.049 0.000 0.966 122 D HN 0.376 nan 8.370 nan 0.000 0.476 123 A N 0.910 123.426 122.820 -0.507 0.000 1.933 123 A HA -0.133 4.187 4.320 -0.000 0.000 0.218 123 A C 2.346 179.662 177.584 -0.447 0.000 1.175 123 A CA 0.840 52.440 52.037 -0.729 0.000 0.628 123 A CB -0.664 17.664 19.000 -1.119 0.000 0.814 123 A HN 0.178 nan 8.150 nan 0.000 0.444 124 I N -0.726 119.567 120.570 -0.462 0.000 2.252 124 I HA -0.241 3.929 4.170 -0.000 0.000 0.245 124 I C 2.551 178.573 176.117 -0.158 0.000 1.102 124 I CA 1.735 62.797 61.300 -0.398 0.000 1.385 124 I CB -0.302 37.320 38.000 -0.630 0.000 1.064 124 I HN 0.551 nan 8.210 nan 0.000 0.414 125 E N 1.390 121.509 120.200 -0.135 0.000 2.110 125 E HA -0.214 4.136 4.350 -0.000 0.000 0.193 125 E C 2.307 178.901 176.600 -0.010 0.000 0.988 125 E CA 1.068 57.437 56.400 -0.053 0.000 0.804 125 E CB 0.011 29.674 29.700 -0.061 0.000 0.745 125 E HN 0.472 nan 8.360 nan 0.000 0.458 126 L N -0.006 121.200 121.223 -0.028 0.000 2.156 126 L HA -0.040 4.300 4.340 -0.000 0.000 0.208 126 L C 0.838 177.847 176.870 0.231 0.000 1.095 126 L CA 0.543 55.440 54.840 0.094 0.000 0.770 126 L CB 0.028 42.053 42.059 -0.056 0.000 0.914 126 L HN 0.125 nan 8.230 nan 0.000 0.439 127 N N -0.950 117.836 118.700 0.143 0.000 2.932 127 N HA 0.197 4.937 4.740 -0.000 0.000 0.242 127 N C 0.079 175.665 175.510 0.125 0.000 1.351 127 N CA 0.202 53.357 53.050 0.174 0.000 0.785 127 N CB 1.143 39.764 38.487 0.224 0.000 1.501 127 N HN 0.004 nan 8.380 nan 0.000 0.584 128 A N 1.949 124.865 122.820 0.159 0.000 2.216 128 A HA 0.204 4.524 4.320 -0.000 0.000 0.214 128 A C 1.641 179.486 177.584 0.434 0.000 1.160 128 A CA 1.382 53.595 52.037 0.293 0.000 0.725 128 A CB -0.199 18.964 19.000 0.271 0.000 0.784 128 A HN 0.661 nan 8.150 nan 0.000 0.472 129 A N -0.375 122.615 122.820 0.283 0.000 2.275 129 A HA 0.113 4.432 4.320 -0.000 0.000 0.212 129 A C 0.913 178.679 177.584 0.303 0.000 1.201 129 A CA -0.167 52.044 52.037 0.290 0.000 0.843 129 A CB -0.342 18.789 19.000 0.218 0.000 0.873 129 A HN 0.384 nan 8.150 nan 0.000 0.492 130 N N 1.010 119.846 118.700 0.228 0.000 2.508 130 N HA 0.077 4.817 4.740 -0.000 0.000 0.253 130 N C 0.695 176.292 175.510 0.146 0.000 1.145 130 N CA -0.257 52.824 53.050 0.052 0.000 0.973 130 N CB 0.137 38.594 38.487 -0.050 0.000 1.305 130 N HN 0.530 nan 8.380 nan 0.000 0.506 131 Y N 1.795 122.271 120.300 0.293 0.000 2.333 131 Y HA -0.040 4.510 4.550 -0.000 0.000 0.290 131 Y C 1.789 177.895 175.900 0.342 0.000 1.144 131 Y CA 0.719 59.025 58.100 0.343 0.000 1.228 131 Y CB -0.770 37.811 38.460 0.201 0.000 0.985 131 Y HN 0.198 nan 8.280 nan 0.000 0.542 132 T N 0.504 114.906 114.554 -0.253 0.000 2.777 132 T HA -0.136 4.214 4.350 -0.000 0.000 0.266 132 T C 2.047 176.914 174.700 0.278 0.000 1.040 132 T CA 1.683 63.822 62.100 0.065 0.000 1.141 132 T CB -0.612 68.227 68.868 -0.049 0.000 0.868 132 T HN 0.286 nan 8.240 nan 0.000 0.444 133 V N -0.166 119.748 119.914 0.001 0.000 2.295 133 V HA -0.169 3.950 4.120 -0.000 0.000 0.246 133 V C 2.089 178.207 176.094 0.041 0.000 1.049 133 V CA 1.441 63.613 62.300 -0.213 0.000 1.024 133 V CB -0.773 30.611 31.823 -0.732 0.000 0.648 133 V HN 0.592 nan 8.190 nan 0.000 0.447 134 W N -0.295 121.055 121.300 0.082 0.000 2.338 134 W HA -0.242 4.418 4.660 -0.000 0.000 0.304 134 W C 2.670 179.330 176.519 0.235 0.000 1.212 134 W CA 1.947 59.353 57.345 0.101 0.000 1.264 134 W CB -0.525 29.003 29.460 0.113 0.000 1.142 134 W HN 0.388 nan 8.180 nan 0.000 0.512 135 H N -1.376 117.986 119.070 0.487 0.000 2.321 135 H HA -0.258 4.298 4.556 -0.000 0.000 0.300 135 H C 1.986 177.567 175.328 0.421 0.000 1.087 135 H CA 2.276 58.583 56.048 0.430 0.000 1.319 135 H CB -0.786 29.214 29.762 0.397 0.000 1.379 135 H HN 0.085 nan 8.280 nan 0.000 0.501 136 F N 1.284 121.396 119.950 0.271 0.000 2.134 136 F HA -0.117 4.410 4.527 -0.000 0.000 0.299 136 F C 2.788 178.689 175.800 0.168 0.000 1.097 136 F CA 1.767 59.887 58.000 0.199 0.000 1.264 136 F CB -0.442 38.756 39.000 0.331 0.000 1.001 136 F HN 0.100 nan 8.300 nan 0.000 0.479 137 R N 0.181 120.804 120.500 0.205 0.000 2.091 137 R HA -0.162 4.178 4.340 -0.000 0.000 0.238 137 R C 2.442 178.881 176.300 0.232 0.000 1.136 137 R CA 1.607 57.794 56.100 0.145 0.000 0.959 137 R CB -0.215 30.118 30.300 0.054 0.000 0.856 137 R HN 0.242 nan 8.270 nan 0.000 0.437 138 R N -0.324 120.343 120.500 0.278 0.000 2.092 138 R HA -0.071 4.269 4.340 -0.000 0.000 0.231 138 R C 2.248 178.672 176.300 0.207 0.000 1.119 138 R CA 1.345 57.655 56.100 0.351 0.000 0.970 138 R CB -0.181 30.306 30.300 0.312 0.000 0.864 138 R HN 0.123 nan 8.270 nan 0.000 0.440 139 V N 1.535 121.431 119.914 -0.029 0.000 2.407 139 V HA -0.225 3.894 4.120 -0.000 0.000 0.248 139 V C 2.261 178.258 176.094 -0.161 0.000 1.055 139 V CA 1.606 63.836 62.300 -0.117 0.000 1.049 139 V CB -0.355 31.348 31.823 -0.199 0.000 0.662 139 V HN 0.286 nan 8.190 nan 0.000 0.455 140 L N -1.006 120.082 121.223 -0.224 0.000 2.072 140 L HA -0.127 4.213 4.340 -0.000 0.000 0.205 140 L C 2.401 179.169 176.870 -0.170 0.000 1.079 140 L CA 1.229 55.944 54.840 -0.209 0.000 0.752 140 L CB -0.515 41.468 42.059 -0.126 0.000 0.906 140 L HN 0.281 nan 8.230 nan 0.000 0.436 141 L N 0.065 121.272 121.223 -0.028 0.000 2.043 141 L HA -0.285 4.055 4.340 -0.000 0.000 0.212 141 L C 2.726 179.504 176.870 -0.153 0.000 1.075 141 L CA 1.586 56.395 54.840 -0.052 0.000 0.752 141 L CB -0.412 41.810 42.059 0.272 0.000 0.891 141 L HN 0.283 nan 8.230 nan 0.000 0.432 142 K N -0.574 119.728 120.400 -0.164 0.000 2.021 142 K HA -0.096 4.224 4.320 -0.000 0.000 0.205 142 K C 2.270 178.744 176.600 -0.212 0.000 1.047 142 K CA 1.321 57.442 56.287 -0.276 0.000 0.943 142 K CB 0.087 32.401 32.500 -0.311 0.000 0.725 142 K HN 0.076 nan 8.250 nan 0.000 0.439 143 S N 1.224 116.820 115.700 -0.173 0.000 2.383 143 S HA -0.095 4.375 4.470 -0.000 0.000 0.229 143 S C 1.624 176.127 174.600 -0.162 0.000 1.030 143 S CA 1.163 59.274 58.200 -0.150 0.000 1.002 143 S CB -0.119 62.999 63.200 -0.135 0.000 0.829 143 S HN 0.283 nan 8.310 nan 0.000 0.467 144 L N 0.725 121.824 121.223 -0.206 0.000 2.592 144 L HA 0.194 4.534 4.340 -0.000 0.000 0.227 144 L C 0.237 176.977 176.870 -0.217 0.000 1.127 144 L CA 0.074 54.780 54.840 -0.223 0.000 0.884 144 L CB -0.408 41.462 42.059 -0.314 0.000 1.065 144 L HN 0.243 nan 8.230 nan 0.000 0.457 145 Q N 0.775 120.450 119.800 -0.208 0.000 2.451 145 Q HA -0.166 4.174 4.340 -0.000 0.000 0.305 145 Q C -0.389 175.501 176.000 -0.183 0.000 1.345 145 Q CA 0.461 56.153 55.803 -0.185 0.000 0.854 145 Q CB -0.940 27.712 28.738 -0.144 0.000 1.162 145 Q HN 0.305 nan 8.270 nan 0.000 0.440 146 K N 1.188 121.449 120.400 -0.231 0.000 2.319 146 K HA 0.062 4.382 4.320 -0.000 0.000 0.265 146 K C 0.216 176.751 176.600 -0.109 0.000 1.000 146 K CA -0.240 55.911 56.287 -0.228 0.000 0.943 146 K CB 0.392 32.662 32.500 -0.383 0.000 0.950 146 K HN 0.165 nan 8.250 nan 0.000 0.485 147 D N 2.889 123.253 120.400 -0.060 0.000 2.363 147 D HA -0.022 4.618 4.640 -0.000 0.000 0.263 147 D C 1.040 177.351 176.300 0.018 0.000 1.258 147 D CA 0.070 54.067 54.000 -0.005 0.000 0.907 147 D CB 0.572 41.394 40.800 0.036 0.000 1.107 147 D HN 0.336 nan 8.370 nan 0.000 0.495 148 L N 3.925 125.131 121.223 -0.029 0.000 2.201 148 L HA -0.157 4.183 4.340 -0.000 0.000 0.212 148 L C 2.095 178.926 176.870 -0.064 0.000 1.105 148 L CA 0.586 55.407 54.840 -0.030 0.000 0.775 148 L CB -0.369 41.656 42.059 -0.058 0.000 0.913 148 L HN 0.529 nan 8.230 nan 0.000 0.440 149 H N -0.538 118.565 119.070 0.056 0.000 2.428 149 H HA -0.128 4.428 4.556 -0.000 0.000 0.296 149 H C 2.084 177.442 175.328 0.050 0.000 1.062 149 H CA 1.192 57.263 56.048 0.038 0.000 1.350 149 H CB 0.246 30.022 29.762 0.023 0.000 1.403 149 H HN 0.307 nan 8.280 nan 0.000 0.533 150 E N 1.067 121.367 120.200 0.167 0.000 2.072 150 E HA -0.141 4.209 4.350 -0.000 0.000 0.190 150 E C 2.209 178.912 176.600 0.171 0.000 0.982 150 E CA 0.976 57.462 56.400 0.144 0.000 0.803 150 E CB 0.158 29.930 29.700 0.120 0.000 0.755 150 E HN 0.268 nan 8.360 nan 0.000 0.453 151 E N -0.586 119.723 120.200 0.181 0.000 2.153 151 E HA -0.141 4.209 4.350 -0.000 0.000 0.194 151 E C 1.750 178.485 176.600 0.226 0.000 0.988 151 E CA 1.078 57.637 56.400 0.265 0.000 0.811 151 E CB -0.098 29.769 29.700 0.279 0.000 0.746 151 E HN 0.213 nan 8.360 nan 0.000 0.466 152 M N 0.575 120.241 119.600 0.111 0.000 2.159 152 M HA -0.112 4.368 4.480 -0.000 0.000 0.263 152 M C 1.518 177.809 176.300 -0.015 0.000 1.063 152 M CA 1.162 56.471 55.300 0.015 0.000 1.110 152 M CB -0.909 31.698 32.600 0.012 0.000 1.374 152 M HN 0.167 nan 8.290 nan 0.000 0.411 153 N N -0.425 118.308 118.700 0.056 0.000 2.188 153 N HA -0.185 4.555 4.740 -0.000 0.000 0.184 153 N C 1.641 177.187 175.510 0.059 0.000 1.018 153 N CA 1.077 54.150 53.050 0.037 0.000 0.858 153 N CB -0.633 37.899 38.487 0.076 0.000 0.989 153 N HN 0.417 nan 8.380 nan 0.000 0.426 154 Y N 1.396 121.702 120.300 0.010 0.000 2.133 154 Y HA -0.085 4.465 4.550 -0.000 0.000 0.287 154 Y C 2.247 178.146 175.900 -0.001 0.000 1.134 154 Y CA 0.955 59.068 58.100 0.021 0.000 1.133 154 Y CB -0.609 37.888 38.460 0.060 0.000 0.987 154 Y HN -0.100 nan 8.280 nan 0.000 0.502 155 I N 0.201 120.670 120.570 -0.169 0.000 2.361 155 I HA -0.248 3.922 4.170 -0.000 0.000 0.251 155 I C 2.141 178.010 176.117 -0.413 0.000 1.133 155 I CA 1.949 63.061 61.300 -0.314 0.000 1.413 155 I CB -0.844 37.084 38.000 -0.120 0.000 1.073 155 I HN 0.320 nan 8.210 nan 0.000 0.424 156 T N 0.574 114.895 114.554 -0.389 0.000 2.708 156 T HA -0.145 4.205 4.350 -0.000 0.000 0.266 156 T C 1.958 176.549 174.700 -0.183 0.000 1.037 156 T CA 1.514 63.343 62.100 -0.453 0.000 1.146 156 T CB -0.512 68.142 68.868 -0.356 0.000 0.865 156 T HN 0.498 nan 8.240 nan 0.000 0.435 157 A N 1.403 124.128 122.820 -0.160 0.000 1.898 157 A HA -0.011 4.309 4.320 -0.000 0.000 0.216 157 A C 2.219 179.716 177.584 -0.146 0.000 1.181 157 A CA 0.973 52.950 52.037 -0.100 0.000 0.620 157 A CB -0.578 18.382 19.000 -0.066 0.000 0.819 157 A HN 0.374 nan 8.150 nan 0.000 0.442 158 I N 0.216 120.617 120.570 -0.282 0.000 2.179 158 I HA -0.230 3.940 4.170 -0.000 0.000 0.242 158 I C 2.425 178.428 176.117 -0.190 0.000 1.088 158 I CA 1.345 62.489 61.300 -0.260 0.000 1.357 158 I CB -1.217 36.555 38.000 -0.380 0.000 1.051 158 I HN 0.308 nan 8.210 nan 0.000 0.409 159 I N 0.397 120.814 120.570 -0.254 0.000 2.286 159 I HA -0.240 3.929 4.170 -0.000 0.000 0.248 159 I C 2.480 178.541 176.117 -0.095 0.000 1.115 159 I CA 1.019 62.153 61.300 -0.277 0.000 1.392 159 I CB -0.385 37.334 38.000 -0.467 0.000 1.065 159 I HN 0.226 nan 8.210 nan 0.000 0.418 160 E N 0.973 121.164 120.200 -0.016 0.000 2.118 160 E HA -0.235 4.114 4.350 -0.000 0.000 0.195 160 E C 2.006 178.603 176.600 -0.004 0.000 0.992 160 E CA 1.373 57.781 56.400 0.012 0.000 0.804 160 E CB -0.128 29.595 29.700 0.038 0.000 0.741 160 E HN 0.617 nan 8.360 nan 0.000 0.458 161 E N 0.254 120.441 120.200 -0.022 0.000 2.112 161 E HA -0.063 4.287 4.350 -0.000 0.000 0.190 161 E C 0.516 177.118 176.600 0.003 0.000 0.979 161 E CA 0.539 56.933 56.400 -0.009 0.000 0.814 161 E CB 0.182 29.872 29.700 -0.017 0.000 0.762 161 E HN 0.170 nan 8.360 nan 0.000 0.460 162 Q N 0.452 120.246 119.800 -0.011 0.000 3.122 162 Q HA 0.137 4.477 4.340 -0.000 0.000 0.282 162 Q C -2.150 173.858 176.000 0.014 0.000 0.947 162 Q CA -1.240 54.571 55.803 0.013 0.000 0.812 162 Q CB 1.472 30.222 28.738 0.020 0.000 1.333 162 Q HN 0.116 nan 8.270 nan 0.000 0.430 163 P HA -0.114 nan 4.420 nan 0.000 0.229 163 P C -0.027 177.486 177.300 0.355 0.000 1.160 163 P CA 0.730 63.963 63.100 0.223 0.000 0.777 163 P CB 0.362 32.186 31.700 0.208 0.000 0.814 164 K N 0.942 121.457 120.400 0.191 0.000 2.805 164 K HA 0.211 4.531 4.320 -0.000 0.000 0.227 164 K C 0.066 176.682 176.600 0.028 0.000 1.207 164 K CA -0.242 56.153 56.287 0.180 0.000 1.153 164 K CB -0.008 32.587 32.500 0.159 0.000 1.688 164 K HN 0.015 nan 8.250 nan 0.000 0.467 165 N N 0.545 119.160 118.700 -0.141 0.000 2.336 165 N HA 0.100 4.840 4.740 -0.000 0.000 0.290 165 N C 0.001 175.332 175.510 -0.300 0.000 1.058 165 N CA -0.344 52.629 53.050 -0.129 0.000 0.865 165 N CB 0.918 39.397 38.487 -0.013 0.000 1.581 165 N HN 0.061 nan 8.380 nan 0.000 0.480 166 Y N 2.077 122.266 120.300 -0.184 0.000 2.200 166 Y HA -0.144 4.406 4.550 -0.000 0.000 0.290 166 Y C 2.085 177.934 175.900 -0.085 0.000 1.137 166 Y CA 1.486 59.513 58.100 -0.121 0.000 1.163 166 Y CB 0.227 38.690 38.460 0.005 0.000 0.988 166 Y HN 0.590 nan 8.280 nan 0.000 0.518 167 Q N -0.156 119.653 119.800 0.015 0.000 2.084 167 Q HA -0.162 4.178 4.340 -0.000 0.000 0.202 167 Q C 2.536 178.153 176.000 -0.638 0.000 0.978 167 Q CA 2.064 57.695 55.803 -0.286 0.000 0.844 167 Q CB -0.902 27.583 28.738 -0.422 0.000 0.898 167 Q HN 0.555 nan 8.270 nan 0.000 0.426 168 V N -3.132 116.431 119.914 -0.584 0.000 2.427 168 V HA -0.183 3.937 4.120 -0.000 0.000 0.248 168 V C 1.601 177.383 176.094 -0.521 0.000 1.051 168 V CA 1.502 63.388 62.300 -0.690 0.000 1.048 168 V CB -1.018 30.504 31.823 -0.501 0.000 0.666 168 V HN 0.360 nan 8.190 nan 0.000 0.456 169 W N 0.170 121.292 121.300 -0.297 0.000 2.418 169 W HA 0.029 4.689 4.660 -0.000 0.000 0.292 169 W C 2.687 179.089 176.519 -0.194 0.000 1.213 169 W CA 1.466 58.663 57.345 -0.247 0.000 1.283 169 W CB -0.547 28.812 29.460 -0.169 0.000 1.119 169 W HN 0.425 nan 8.180 nan 0.000 0.542 170 H N -1.476 117.583 119.070 -0.018 0.000 2.389 170 H HA -0.212 4.344 4.556 -0.000 0.000 0.299 170 H C 2.069 177.299 175.328 -0.163 0.000 1.081 170 H CA 2.429 58.432 56.048 -0.075 0.000 1.345 170 H CB -0.506 29.222 29.762 -0.056 0.000 1.393 170 H HN 0.150 nan 8.280 nan 0.000 0.520 171 H N 0.259 119.066 119.070 -0.438 0.000 2.321 171 H HA -0.068 4.488 4.556 -0.000 0.000 0.300 171 H C 2.608 177.696 175.328 -0.400 0.000 1.087 171 H CA 2.037 57.804 56.048 -0.468 0.000 1.319 171 H CB -0.090 29.346 29.762 -0.543 0.000 1.379 171 H HN 0.266 nan 8.280 nan 0.000 0.501 172 R N 0.246 120.548 120.500 -0.331 0.000 2.081 172 R HA -0.143 4.197 4.340 -0.000 0.000 0.235 172 R C 2.549 178.738 176.300 -0.184 0.000 1.131 172 R CA 1.610 57.527 56.100 -0.306 0.000 0.960 172 R CB -0.163 29.906 30.300 -0.385 0.000 0.856 172 R HN 0.334 nan 8.270 nan 0.000 0.436 173 R N 0.089 120.496 120.500 -0.155 0.000 2.081 173 R HA -0.094 4.246 4.340 -0.000 0.000 0.235 173 R C 1.985 178.074 176.300 -0.351 0.000 1.131 173 R CA 1.643 57.646 56.100 -0.162 0.000 0.960 173 R CB -0.239 29.811 30.300 -0.416 0.000 0.856 173 R HN 0.122 nan 8.270 nan 0.000 0.436 174 V N 1.589 121.144 119.914 -0.599 0.000 2.343 174 V HA -0.257 3.862 4.120 -0.000 0.000 0.247 174 V C 2.406 178.028 176.094 -0.787 0.000 1.051 174 V CA 1.780 63.607 62.300 -0.788 0.000 1.036 174 V CB -0.408 30.787 31.823 -1.046 0.000 0.654 174 V HN 0.347 nan 8.190 nan 0.000 0.451 175 L N -0.520 120.336 121.223 -0.610 0.000 2.017 175 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 175 L C 2.472 179.308 176.870 -0.057 0.000 1.073 175 L CA 1.220 55.868 54.840 -0.321 0.000 0.745 175 L CB -0.740 41.161 42.059 -0.264 0.000 0.894 175 L HN 0.199 nan 8.230 nan 0.000 0.432 176 V N -0.223 119.703 119.914 0.020 0.000 2.407 176 V HA -0.254 3.866 4.120 -0.000 0.000 0.248 176 V C 2.350 178.637 176.094 0.322 0.000 1.055 176 V CA 1.675 64.083 62.300 0.180 0.000 1.049 176 V CB -0.469 31.553 31.823 0.333 0.000 0.662 176 V HN 0.446 nan 8.190 nan 0.000 0.455 177 E N -1.054 119.334 120.200 0.313 0.000 2.072 177 E HA -0.211 4.139 4.350 -0.000 0.000 0.191 177 E C 2.126 178.935 176.600 0.348 0.000 0.985 177 E CA 1.448 58.063 56.400 0.359 0.000 0.801 177 E CB -0.146 29.671 29.700 0.196 0.000 0.750 177 E HN 0.643 nan 8.360 nan 0.000 0.452 178 W N 0.629 121.980 121.300 0.086 0.000 2.388 178 W HA -0.048 4.612 4.660 -0.000 0.000 0.294 178 W C 1.924 178.459 176.519 0.027 0.000 1.212 178 W CA 0.678 58.043 57.345 0.033 0.000 1.271 178 W CB -0.693 28.753 29.460 -0.022 0.000 1.126 178 W HN 0.108 nan 8.180 nan 0.000 0.535 179 L N -0.295 121.080 121.223 0.254 0.000 2.270 179 L HA 0.056 4.396 4.340 -0.000 0.000 0.210 179 L C 1.174 178.134 176.870 0.150 0.000 1.104 179 L CA 0.475 55.389 54.840 0.124 0.000 0.804 179 L CB -0.417 41.653 42.059 0.019 0.000 0.937 179 L HN -0.150 nan 8.230 nan 0.000 0.450 180 R N 0.725 121.364 120.500 0.232 0.000 3.651 180 R HA -0.194 4.146 4.340 -0.000 0.000 0.292 180 R C -0.453 175.934 176.300 0.144 0.000 1.161 180 R CA 0.807 57.098 56.100 0.318 0.000 0.787 180 R CB -2.204 28.247 30.300 0.253 0.000 1.249 180 R HN 0.369 nan 8.270 nan 0.000 0.476 181 D N 0.133 120.525 120.400 -0.012 0.000 2.440 181 D HA 0.283 4.923 4.640 -0.000 0.000 0.252 181 D C -1.625 174.490 176.300 -0.309 0.000 1.180 181 D CA -1.925 51.999 54.000 -0.127 0.000 0.894 181 D CB 1.205 42.023 40.800 0.031 0.000 1.111 181 D HN -0.055 nan 8.370 nan 0.000 0.544 182 P HA 0.060 nan 4.420 nan 0.000 0.268 182 P C 0.872 177.992 177.300 -0.300 0.000 1.329 182 P CA -0.020 62.715 63.100 -0.607 0.000 0.899 182 P CB 0.323 31.296 31.700 -1.211 0.000 1.378 183 S N 0.245 115.825 115.700 -0.200 0.000 2.420 183 S HA -0.216 4.253 4.470 -0.000 0.000 0.237 183 S C 1.831 176.387 174.600 -0.073 0.000 1.023 183 S CA 1.165 59.296 58.200 -0.115 0.000 0.991 183 S CB -0.913 62.242 63.200 -0.075 0.000 0.792 183 S HN 0.262 nan 8.310 nan 0.000 0.488 184 Q N -0.269 119.499 119.800 -0.053 0.000 2.378 184 Q HA 0.133 4.473 4.340 -0.000 0.000 0.216 184 Q C 1.752 177.782 176.000 0.049 0.000 0.892 184 Q CA 0.120 55.920 55.803 -0.005 0.000 0.931 184 Q CB 0.137 28.870 28.738 -0.007 0.000 1.086 184 Q HN 0.480 nan 8.270 nan 0.000 0.528 185 E N 1.437 121.656 120.200 0.032 0.000 2.021 185 E HA -0.207 4.143 4.350 -0.000 0.000 0.200 185 E C 2.028 178.695 176.600 0.111 0.000 1.015 185 E CA 1.155 57.634 56.400 0.131 0.000 0.824 185 E CB -0.435 29.302 29.700 0.062 0.000 0.762 185 E HN 0.351 nan 8.360 nan 0.000 0.454 186 L N 0.679 121.887 121.223 -0.025 0.000 2.079 186 L HA -0.203 4.137 4.340 -0.000 0.000 0.210 186 L C 2.675 179.470 176.870 -0.126 0.000 1.081 186 L CA 1.507 56.278 54.840 -0.116 0.000 0.752 186 L CB -0.431 41.525 42.059 -0.172 0.000 0.896 186 L HN 0.226 nan 8.230 nan 0.000 0.433 187 E N 0.100 120.271 120.200 -0.049 0.000 2.072 187 E HA -0.243 4.107 4.350 -0.000 0.000 0.190 187 E C 2.172 178.778 176.600 0.011 0.000 0.982 187 E CA 0.984 57.363 56.400 -0.034 0.000 0.803 187 E CB -0.091 29.609 29.700 -0.001 0.000 0.755 187 E HN 0.360 nan 8.360 nan 0.000 0.453 188 F N 1.562 121.486 119.950 -0.043 0.000 2.102 188 F HA -0.153 4.374 4.527 -0.000 0.000 0.298 188 F C 1.884 177.684 175.800 -0.000 0.000 1.105 188 F CA 1.516 59.502 58.000 -0.023 0.000 1.239 188 F CB -0.276 38.713 39.000 -0.018 0.000 0.991 188 F HN -0.003 nan 8.300 nan 0.000 0.474 189 I N 0.623 121.087 120.570 -0.176 0.000 2.226 189 I HA -0.309 3.860 4.170 -0.000 0.000 0.245 189 I C 2.739 178.668 176.117 -0.314 0.000 1.100 189 I CA 1.260 62.406 61.300 -0.257 0.000 1.374 189 I CB -1.112 36.846 38.000 -0.070 0.000 1.057 189 I HN 0.265 nan 8.210 nan 0.000 0.413 190 A N 0.410 123.077 122.820 -0.255 0.000 1.978 190 A HA -0.322 3.998 4.320 -0.000 0.000 0.220 190 A C 1.977 179.485 177.584 -0.127 0.000 1.170 190 A CA 2.468 54.403 52.037 -0.170 0.000 0.636 190 A CB -0.749 18.151 19.000 -0.167 0.000 0.810 190 A HN 0.495 nan 8.150 nan 0.000 0.448 191 D N -0.621 119.669 120.400 -0.184 0.000 2.123 191 D HA -0.111 4.529 4.640 -0.000 0.000 0.200 191 D C 1.749 177.934 176.300 -0.191 0.000 0.976 191 D CA 1.043 54.950 54.000 -0.156 0.000 0.831 191 D CB -0.074 40.641 40.800 -0.142 0.000 0.974 191 D HN 0.278 nan 8.370 nan 0.000 0.469 192 I N 0.600 120.976 120.570 -0.325 0.000 2.179 192 I HA -0.192 3.978 4.170 -0.000 0.000 0.242 192 I C 2.335 178.366 176.117 -0.144 0.000 1.088 192 I CA 0.914 62.072 61.300 -0.237 0.000 1.357 192 I CB -1.029 36.822 38.000 -0.249 0.000 1.051 192 I HN 0.230 nan 8.210 nan 0.000 0.409 193 L N 0.403 121.514 121.223 -0.188 0.000 2.275 193 L HA -0.192 4.147 4.340 -0.000 0.000 0.215 193 L C 2.097 178.932 176.870 -0.059 0.000 1.119 193 L CA 0.985 55.729 54.840 -0.160 0.000 0.790 193 L CB -0.680 41.216 42.059 -0.271 0.000 0.919 193 L HN 0.308 nan 8.230 nan 0.000 0.443 194 N N -0.089 118.581 118.700 -0.050 0.000 2.381 194 N HA -0.176 4.564 4.740 -0.000 0.000 0.182 194 N C 1.823 177.326 175.510 -0.012 0.000 1.025 194 N CA 1.064 54.104 53.050 -0.017 0.000 0.888 194 N CB 0.186 38.664 38.487 -0.015 0.000 0.965 194 N HN 0.373 nan 8.380 nan 0.000 0.438 195 Q N -1.544 118.243 119.800 -0.021 0.000 2.297 195 Q HA 0.071 4.411 4.340 -0.000 0.000 0.203 195 Q C -0.512 175.495 176.000 0.012 0.000 0.931 195 Q CA 0.625 56.425 55.803 -0.005 0.000 0.885 195 Q CB 0.570 29.302 28.738 -0.010 0.000 0.991 195 Q HN 0.195 nan 8.270 nan 0.000 0.498 196 D N -0.973 119.434 120.400 0.011 0.000 2.323 196 D HA 0.254 4.894 4.640 -0.000 0.000 0.242 196 D C -0.401 175.926 176.300 0.045 0.000 1.347 196 D CA -0.234 53.788 54.000 0.037 0.000 0.988 196 D CB 1.103 41.932 40.800 0.049 0.000 1.314 196 D HN 0.057 nan 8.370 nan 0.000 0.564 197 A N 3.499 126.366 122.820 0.077 0.000 2.259 197 A HA -0.066 4.253 4.320 -0.000 0.000 0.212 197 A C 1.347 179.131 177.584 0.335 0.000 1.178 197 A CA 0.930 53.055 52.037 0.147 0.000 0.734 197 A CB 0.006 19.085 19.000 0.131 0.000 0.774 197 A HN 0.474 nan 8.150 nan 0.000 0.481 198 K N -0.257 120.298 120.400 0.258 0.000 2.447 198 K HA 0.087 4.407 4.320 -0.000 0.000 0.205 198 K C 0.104 176.877 176.600 0.287 0.000 1.059 198 K CA -0.432 56.051 56.287 0.327 0.000 1.065 198 K CB 0.257 32.867 32.500 0.183 0.000 0.885 198 K HN 0.326 nan 8.250 nan 0.000 0.545 199 N N 1.571 120.370 118.700 0.166 0.000 2.386 199 N HA -0.147 4.593 4.740 -0.000 0.000 0.273 199 N C 0.508 176.062 175.510 0.074 0.000 1.331 199 N CA 0.522 53.621 53.050 0.083 0.000 0.891 199 N CB 0.240 38.732 38.487 0.009 0.000 1.139 199 N HN 0.197 nan 8.380 nan 0.000 0.487 200 Y N 4.936 125.182 120.300 -0.090 0.000 2.128 200 Y HA -0.257 4.293 4.550 -0.000 0.000 0.284 200 Y C 2.151 177.849 175.900 -0.338 0.000 1.154 200 Y CA 1.756 59.748 58.100 -0.181 0.000 1.149 200 Y CB -0.012 38.252 38.460 -0.327 0.000 0.976 200 Y HN 0.709 nan 8.280 nan 0.000 0.505 201 H N -1.084 117.846 119.070 -0.234 0.000 2.387 201 H HA -0.121 4.435 4.556 -0.000 0.000 0.299 201 H C 2.328 176.984 175.328 -1.120 0.000 1.090 201 H CA 1.205 56.836 56.048 -0.695 0.000 1.332 201 H CB -0.743 28.354 29.762 -1.108 0.000 1.386 201 H HN 0.497 nan 8.280 nan 0.000 0.516 202 A N 0.854 123.104 122.820 -0.950 0.000 1.877 202 A HA -0.175 4.145 4.320 -0.000 0.000 0.216 202 A C 2.324 179.600 177.584 -0.514 0.000 1.186 202 A CA 1.332 52.811 52.037 -0.931 0.000 0.620 202 A CB -1.194 17.481 19.000 -0.542 0.000 0.822 202 A HN 0.440 nan 8.150 nan 0.000 0.443 203 W N -0.385 120.714 121.300 -0.336 0.000 2.363 203 W HA -0.135 4.525 4.660 -0.000 0.000 0.296 203 W C 2.668 179.004 176.519 -0.304 0.000 1.212 203 W CA 1.388 58.564 57.345 -0.282 0.000 1.260 203 W CB -0.131 29.132 29.460 -0.328 0.000 1.131 203 W HN 0.492 nan 8.180 nan 0.000 0.530 204 Q N -0.501 119.221 119.800 -0.129 0.000 2.079 204 Q HA -0.290 4.050 4.340 -0.000 0.000 0.200 204 Q C 2.079 178.102 176.000 0.038 0.000 0.974 204 Q CA 1.969 57.716 55.803 -0.094 0.000 0.840 204 Q CB -0.347 28.349 28.738 -0.071 0.000 0.898 204 Q HN 0.381 nan 8.270 nan 0.000 0.430 205 H N 0.035 119.059 119.070 -0.076 0.000 2.389 205 H HA -0.037 4.519 4.556 -0.000 0.000 0.299 205 H C 2.070 177.518 175.328 0.201 0.000 1.081 205 H CA 1.850 57.980 56.048 0.138 0.000 1.345 205 H CB 0.139 29.993 29.762 0.153 0.000 1.393 205 H HN 0.108 nan 8.280 nan 0.000 0.520 206 R N 0.040 120.575 120.500 0.057 0.000 2.081 206 R HA -0.134 4.206 4.340 -0.000 0.000 0.235 206 R C 2.272 178.545 176.300 -0.045 0.000 1.131 206 R CA 1.842 57.935 56.100 -0.011 0.000 0.960 206 R CB 0.019 30.296 30.300 -0.038 0.000 0.856 206 R HN 0.523 nan 8.270 nan 0.000 0.436 207 Q N -0.990 118.755 119.800 -0.092 0.000 2.124 207 Q HA -0.232 4.108 4.340 -0.000 0.000 0.202 207 Q C 1.747 177.745 176.000 -0.003 0.000 0.977 207 Q CA 1.673 57.319 55.803 -0.262 0.000 0.850 207 Q CB -0.281 28.030 28.738 -0.710 0.000 0.901 207 Q HN 0.461 nan 8.270 nan 0.000 0.429 208 W N 1.157 122.400 121.300 -0.096 0.000 2.354 208 W HA -0.215 4.445 4.660 -0.000 0.000 0.315 208 W C 1.897 178.397 176.519 -0.032 0.000 1.206 208 W CA 1.441 58.763 57.345 -0.039 0.000 1.290 208 W CB -0.546 28.883 29.460 -0.051 0.000 1.152 208 W HN -0.175 nan 8.180 nan 0.000 0.489 209 V N 1.523 121.202 119.914 -0.392 0.000 2.287 209 V HA -0.353 3.767 4.120 -0.000 0.000 0.248 209 V C 2.345 178.236 176.094 -0.338 0.000 1.053 209 V CA 2.302 64.303 62.300 -0.499 0.000 1.027 209 V CB -1.051 30.606 31.823 -0.276 0.000 0.646 209 V HN 0.252 nan 8.190 nan 0.000 0.447 210 I N -0.404 119.970 120.570 -0.327 0.000 2.163 210 I HA -0.340 3.830 4.170 -0.000 0.000 0.243 210 I C 2.672 178.352 176.117 -0.729 0.000 1.085 210 I CA 2.140 63.126 61.300 -0.524 0.000 1.347 210 I CB -0.329 37.358 38.000 -0.521 0.000 1.044 210 I HN 0.386 nan 8.210 nan 0.000 0.408 211 Q N 0.618 120.151 119.800 -0.446 0.000 2.083 211 Q HA -0.259 4.080 4.340 -0.000 0.000 0.198 211 Q C 2.063 177.947 176.000 -0.194 0.000 0.969 211 Q CA 1.570 57.279 55.803 -0.156 0.000 0.838 211 Q CB 0.094 28.957 28.738 0.208 0.000 0.900 211 Q HN 0.310 nan 8.270 nan 0.000 0.436 212 E N -0.431 119.498 120.200 -0.452 0.000 2.106 212 E HA -0.132 4.218 4.350 -0.000 0.000 0.192 212 E C 0.504 176.645 176.600 -0.765 0.000 0.984 212 E CA 1.255 57.249 56.400 -0.676 0.000 0.806 212 E CB -0.016 28.947 29.700 -1.230 0.000 0.750 212 E HN 0.443 nan 8.360 nan 0.000 0.458 213 F N 0.500 120.230 119.950 -0.367 0.000 2.639 213 F HA 0.370 4.897 4.527 -0.000 0.000 0.302 213 F C -0.125 175.560 175.800 -0.191 0.000 1.097 213 F CA -0.319 57.534 58.000 -0.246 0.000 1.294 213 F CB 0.225 39.065 39.000 -0.265 0.000 1.027 213 F HN -0.216 nan 8.300 nan 0.000 0.550 214 K N 1.325 121.662 120.400 -0.104 0.000 3.419 214 K HA -0.199 4.121 4.320 -0.000 0.000 0.272 214 K C -0.458 176.060 176.600 -0.136 0.000 0.973 214 K CA 0.275 56.529 56.287 -0.055 0.000 0.749 214 K CB -1.925 30.663 32.500 0.145 0.000 1.403 214 K HN 0.383 nan 8.250 nan 0.000 0.456 215 L N 0.021 121.008 121.223 -0.392 0.000 2.956 215 L HA 0.186 4.526 4.340 -0.000 0.000 0.232 215 L C 0.951 177.656 176.870 -0.275 0.000 1.291 215 L CA -0.532 54.163 54.840 -0.242 0.000 1.122 215 L CB -0.290 41.646 42.059 -0.205 0.000 1.461 215 L HN 0.353 nan 8.230 nan 0.000 0.470 216 W N -0.665 120.631 121.300 -0.007 0.000 2.576 216 W HA -0.020 4.640 4.660 -0.000 0.000 0.270 216 W C 1.835 178.344 176.519 -0.016 0.000 1.255 216 W CA -0.134 57.201 57.345 -0.017 0.000 1.314 216 W CB -0.024 29.402 29.460 -0.057 0.000 1.101 216 W HN 0.324 nan 8.180 nan 0.000 0.595 217 D N 0.654 121.166 120.400 0.187 0.000 2.242 217 D HA -0.240 4.400 4.640 -0.000 0.000 0.190 217 D C 1.291 177.636 176.300 0.075 0.000 1.012 217 D CA 1.622 55.684 54.000 0.103 0.000 0.875 217 D CB -0.580 40.257 40.800 0.062 0.000 0.922 217 D HN 0.257 nan 8.370 nan 0.000 0.448 218 N N -0.290 118.447 118.700 0.063 0.000 2.187 218 N HA -0.013 4.727 4.740 -0.000 0.000 0.212 218 N C 1.141 176.709 175.510 0.095 0.000 1.152 218 N CA -0.005 53.080 53.050 0.058 0.000 0.872 218 N CB 0.945 39.449 38.487 0.030 0.000 1.025 218 N HN 0.119 nan 8.380 nan 0.000 0.514 219 E N 1.249 121.523 120.200 0.124 0.000 2.106 219 E HA -0.056 4.293 4.350 -0.000 0.000 0.192 219 E C 1.710 178.429 176.600 0.198 0.000 0.984 219 E CA 0.585 57.100 56.400 0.193 0.000 0.806 219 E CB -0.066 29.770 29.700 0.227 0.000 0.750 219 E HN 0.127 nan 8.360 nan 0.000 0.458 220 L N 0.684 121.978 121.223 0.118 0.000 2.141 220 L HA -0.145 4.195 4.340 -0.000 0.000 0.209 220 L C 1.901 178.777 176.870 0.010 0.000 1.094 220 L CA 1.759 56.620 54.840 0.035 0.000 0.763 220 L CB -0.422 41.625 42.059 -0.020 0.000 0.908 220 L HN 0.184 nan 8.230 nan 0.000 0.437 221 Q N -2.163 117.666 119.800 0.048 0.000 2.119 221 Q HA -0.243 4.097 4.340 -0.000 0.000 0.201 221 Q C 2.082 178.128 176.000 0.077 0.000 0.972 221 Q CA 1.795 57.621 55.803 0.039 0.000 0.847 221 Q CB -0.433 28.336 28.738 0.052 0.000 0.903 221 Q HN 0.569 nan 8.270 nan 0.000 0.433 222 Y N 1.050 121.354 120.300 0.007 0.000 2.181 222 Y HA -0.221 4.329 4.550 -0.000 0.000 0.288 222 Y C 2.081 177.999 175.900 0.030 0.000 1.146 222 Y CA 0.960 59.075 58.100 0.025 0.000 1.164 222 Y CB -0.307 38.183 38.460 0.050 0.000 0.982 222 Y HN -0.162 nan 8.280 nan 0.000 0.515 223 V N 0.592 120.508 119.914 0.002 0.000 2.287 223 V HA -0.323 3.797 4.120 -0.000 0.000 0.248 223 V C 2.094 178.052 176.094 -0.226 0.000 1.053 223 V CA 2.321 64.541 62.300 -0.133 0.000 1.027 223 V CB -0.661 31.103 31.823 -0.099 0.000 0.646 223 V HN 0.387 nan 8.190 nan 0.000 0.447 224 D N -0.703 119.592 120.400 -0.175 0.000 2.144 224 D HA -0.198 4.442 4.640 -0.000 0.000 0.199 224 D C 2.182 178.404 176.300 -0.129 0.000 0.984 224 D CA 1.417 55.322 54.000 -0.158 0.000 0.834 224 D CB -0.176 40.556 40.800 -0.114 0.000 0.955 224 D HN 0.440 nan 8.370 nan 0.000 0.465 225 Q N 0.619 120.339 119.800 -0.133 0.000 2.046 225 Q HA -0.033 4.307 4.340 -0.000 0.000 0.200 225 Q C 2.206 178.109 176.000 -0.162 0.000 0.975 225 Q CA 1.015 56.745 55.803 -0.121 0.000 0.836 225 Q CB -0.407 28.273 28.738 -0.096 0.000 0.896 225 Q HN 0.286 nan 8.270 nan 0.000 0.428 226 L N -0.296 120.770 121.223 -0.262 0.000 2.141 226 L HA -0.110 4.230 4.340 -0.000 0.000 0.209 226 L C 2.271 179.043 176.870 -0.164 0.000 1.094 226 L CA 0.730 55.438 54.840 -0.220 0.000 0.763 226 L CB -0.426 41.475 42.059 -0.264 0.000 0.908 226 L HN 0.280 nan 8.230 nan 0.000 0.437 227 L N -0.042 121.056 121.223 -0.209 0.000 2.156 227 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 227 L C 2.674 179.479 176.870 -0.108 0.000 1.095 227 L CA 1.079 55.790 54.840 -0.216 0.000 0.770 227 L CB -0.364 41.494 42.059 -0.334 0.000 0.914 227 L HN 0.267 nan 8.230 nan 0.000 0.439 228 K N 0.484 120.833 120.400 -0.085 0.000 2.097 228 K HA -0.184 4.135 4.320 -0.000 0.000 0.205 228 K C 1.834 178.413 176.600 -0.035 0.000 1.050 228 K CA 1.298 57.557 56.287 -0.047 0.000 0.938 228 K CB 0.136 32.613 32.500 -0.038 0.000 0.718 228 K HN 0.325 nan 8.250 nan 0.000 0.442 229 E N -0.112 120.061 120.200 -0.045 0.000 2.047 229 E HA -0.123 4.227 4.350 -0.000 0.000 0.191 229 E C 0.024 176.618 176.600 -0.010 0.000 0.987 229 E CA 0.875 57.259 56.400 -0.026 0.000 0.799 229 E CB 0.225 29.906 29.700 -0.032 0.000 0.752 229 E HN 0.153 nan 8.360 nan 0.000 0.449 230 D N -0.334 120.058 120.400 -0.013 0.000 2.323 230 D HA 0.016 4.656 4.640 -0.000 0.000 0.242 230 D C -0.068 176.248 176.300 0.027 0.000 1.347 230 D CA -0.179 53.831 54.000 0.016 0.000 0.988 230 D CB 1.505 42.323 40.800 0.030 0.000 1.314 230 D HN -0.105 nan 8.370 nan 0.000 0.564 231 V N 4.532 124.476 119.914 0.050 0.000 3.241 231 V HA -0.046 4.074 4.120 -0.000 0.000 0.269 231 V C 1.655 177.928 176.094 0.298 0.000 1.151 231 V CA 1.470 63.844 62.300 0.124 0.000 1.158 231 V CB -0.329 31.564 31.823 0.116 0.000 0.764 231 V HN 0.397 nan 8.190 nan 0.000 0.508 232 R N 0.295 120.905 120.500 0.184 0.000 2.317 232 R HA 0.127 4.467 4.340 -0.000 0.000 0.208 232 R C 0.742 177.150 176.300 0.181 0.000 0.914 232 R CA -0.152 56.053 56.100 0.174 0.000 1.060 232 R CB -0.176 30.181 30.300 0.095 0.000 1.015 232 R HN 0.349 nan 8.270 nan 0.000 0.498 233 N N 1.867 120.669 118.700 0.170 0.000 2.406 233 N HA -0.068 4.672 4.740 -0.000 0.000 0.269 233 N C 0.422 176.039 175.510 0.179 0.000 1.210 233 N CA 0.231 53.352 53.050 0.117 0.000 0.966 233 N CB 0.468 38.984 38.487 0.048 0.000 1.293 233 N HN 0.047 nan 8.380 nan 0.000 0.491 234 N N 1.709 120.500 118.700 0.152 0.000 2.272 234 N HA -0.099 4.641 4.740 -0.000 0.000 0.185 234 N C 1.096 176.610 175.510 0.006 0.000 1.014 234 N CA 1.225 54.362 53.050 0.145 0.000 0.870 234 N CB 0.236 38.759 38.487 0.060 0.000 0.975 234 N HN 0.358 nan 8.380 nan 0.000 0.433 235 S N -1.062 114.546 115.700 -0.152 0.000 2.399 235 S HA -0.055 4.415 4.470 -0.000 0.000 0.231 235 S C 1.903 176.034 174.600 -0.782 0.000 1.022 235 S CA 0.856 58.743 58.200 -0.521 0.000 0.983 235 S CB -0.118 62.672 63.200 -0.684 0.000 0.803 235 S HN 0.188 nan 8.310 nan 0.000 0.480 236 V N -0.280 119.327 119.914 -0.513 0.000 2.453 236 V HA -0.096 4.024 4.120 -0.000 0.000 0.247 236 V C 1.789 177.656 176.094 -0.377 0.000 1.048 236 V CA 1.133 63.121 62.300 -0.521 0.000 1.049 236 V CB -0.760 30.851 31.823 -0.354 0.000 0.672 236 V HN 0.575 nan 8.190 nan 0.000 0.457 237 W N 0.634 121.790 121.300 -0.239 0.000 2.374 237 W HA -0.140 4.520 4.660 -0.000 0.000 0.288 237 W C 2.484 178.951 176.519 -0.087 0.000 1.218 237 W CA 1.576 58.796 57.345 -0.207 0.000 1.245 237 W CB -0.492 28.876 29.460 -0.153 0.000 1.126 237 W HN 0.310 nan 8.180 nan 0.000 0.545 238 N N 0.274 119.028 118.700 0.090 0.000 2.142 238 N HA -0.235 4.505 4.740 -0.000 0.000 0.186 238 N C 1.733 177.312 175.510 0.116 0.000 1.023 238 N CA 1.648 54.752 53.050 0.090 0.000 0.852 238 N CB -0.346 38.095 38.487 -0.077 0.000 0.998 238 N HN 0.010 nan 8.380 nan 0.000 0.424 239 Q N 0.661 120.401 119.800 -0.101 0.000 2.170 239 Q HA -0.036 4.304 4.340 -0.000 0.000 0.203 239 Q C 2.067 178.197 176.000 0.216 0.000 0.976 239 Q CA 1.279 57.102 55.803 0.033 0.000 0.858 239 Q CB -0.197 28.432 28.738 -0.183 0.000 0.907 239 Q HN 0.343 nan 8.270 nan 0.000 0.433 240 R N -1.309 119.246 120.500 0.092 0.000 2.073 240 R HA -0.202 4.138 4.340 -0.000 0.000 0.234 240 R C 2.048 178.528 176.300 0.300 0.000 1.134 240 R CA 1.640 57.791 56.100 0.085 0.000 0.952 240 R CB -0.500 29.710 30.300 -0.150 0.000 0.850 240 R HN 0.434 nan 8.270 nan 0.000 0.433 241 Y N 0.146 120.686 120.300 0.399 0.000 2.224 241 Y HA -0.265 4.285 4.550 -0.000 0.000 0.289 241 Y C 1.912 178.043 175.900 0.386 0.000 1.146 241 Y CA 1.885 60.295 58.100 0.518 0.000 1.182 241 Y CB -0.389 38.347 38.460 0.460 0.000 0.983 241 Y HN 0.146 nan 8.280 nan 0.000 0.524 242 F N -0.245 119.924 119.950 0.364 0.000 2.095 242 F HA -0.244 4.283 4.527 -0.000 0.000 0.298 242 F C 2.077 178.015 175.800 0.231 0.000 1.104 242 F CA 1.978 60.157 58.000 0.299 0.000 1.232 242 F CB -0.927 38.238 39.000 0.274 0.000 0.987 242 F HN -0.109 nan 8.300 nan 0.000 0.475 243 V N 0.956 120.970 119.914 0.167 0.000 2.295 243 V HA -0.308 3.812 4.120 -0.000 0.000 0.246 243 V C 2.479 178.440 176.094 -0.222 0.000 1.049 243 V CA 2.251 64.583 62.300 0.053 0.000 1.024 243 V CB -0.656 31.285 31.823 0.196 0.000 0.648 243 V HN 0.387 nan 8.190 nan 0.000 0.447 244 I N 1.064 121.501 120.570 -0.222 0.000 2.202 244 I HA -0.216 3.954 4.170 -0.000 0.000 0.242 244 I C 2.708 178.489 176.117 -0.560 0.000 1.091 244 I CA 1.806 62.843 61.300 -0.440 0.000 1.368 244 I CB -0.563 37.085 38.000 -0.587 0.000 1.058 244 I HN 0.477 nan 8.210 nan 0.000 0.410 245 S N 0.670 116.081 115.700 -0.483 0.000 2.419 245 S HA -0.173 4.297 4.470 -0.000 0.000 0.233 245 S C 1.496 175.877 174.600 -0.363 0.000 1.016 245 S CA 1.687 59.672 58.200 -0.359 0.000 0.974 245 S CB -0.688 62.347 63.200 -0.275 0.000 0.786 245 S HN 0.470 nan 8.310 nan 0.000 0.492 246 N N 0.804 119.181 118.700 -0.538 0.000 2.353 246 N HA 0.129 4.869 4.740 -0.000 0.000 0.185 246 N C 1.480 176.444 175.510 -0.911 0.000 1.098 246 N CA 0.962 53.557 53.050 -0.758 0.000 0.872 246 N CB 0.410 38.190 38.487 -1.178 0.000 0.970 246 N HN 0.762 nan 8.380 nan 0.000 0.467 247 T N -3.390 110.727 114.554 -0.727 0.000 3.610 247 T HA 0.006 4.356 4.350 -0.000 0.000 0.209 247 T C 2.029 176.495 174.700 -0.390 0.000 0.889 247 T CA 0.950 62.694 62.100 -0.594 0.000 1.469 247 T CB -0.939 67.647 68.868 -0.469 0.000 1.557 247 T HN 0.064 nan 8.240 nan 0.000 0.431 248 T N -0.720 113.630 114.554 -0.341 0.000 3.014 248 T HA 0.452 4.802 4.350 -0.000 0.000 0.263 248 T C 1.422 175.959 174.700 -0.272 0.000 1.078 248 T CA 0.635 62.574 62.100 -0.269 0.000 1.135 248 T CB -1.108 67.614 68.868 -0.244 0.000 0.895 248 T HN 1.516 nan 8.240 nan 0.000 0.480 249 G N 0.396 108.979 108.800 -0.361 0.000 2.795 249 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.664 249 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.664 249 G C -0.247 174.439 174.900 -0.357 0.000 1.381 249 G CA -0.192 44.731 45.100 -0.295 0.000 0.853 249 G HN 0.340 nan 8.290 nan 0.000 0.545 250 Y N 0.335 120.564 120.300 -0.118 0.000 2.458 250 Y HA 0.196 4.746 4.550 -0.000 0.000 0.256 250 Y C 2.492 178.376 175.900 -0.027 0.000 1.159 250 Y CA 0.331 58.386 58.100 -0.075 0.000 1.261 250 Y CB 0.407 38.825 38.460 -0.070 0.000 1.119 250 Y HN 0.474 nan 8.280 nan 0.000 0.524 251 N N 0.165 118.914 118.700 0.082 0.000 2.396 251 N HA -0.135 4.605 4.740 -0.000 0.000 0.180 251 N C 0.253 175.785 175.510 0.036 0.000 1.028 251 N CA 0.837 53.925 53.050 0.063 0.000 0.893 251 N CB -0.115 38.392 38.487 0.033 0.000 0.967 251 N HN 0.325 nan 8.380 nan 0.000 0.440 252 D N 1.407 121.807 120.400 0.000 0.000 2.346 252 D HA 0.016 4.656 4.640 -0.000 0.000 0.260 252 D C 0.884 177.195 176.300 0.017 0.000 1.252 252 D CA -0.048 53.945 54.000 -0.011 0.000 0.895 252 D CB 0.646 41.416 40.800 -0.051 0.000 1.097 252 D HN 0.093 nan 8.370 nan 0.000 0.489 253 R N 2.921 123.441 120.500 0.034 0.000 2.159 253 R HA -0.159 4.181 4.340 -0.000 0.000 0.237 253 R C 1.929 178.256 176.300 0.045 0.000 1.131 253 R CA 1.345 57.479 56.100 0.056 0.000 0.982 253 R CB -0.040 30.293 30.300 0.055 0.000 0.868 253 R HN 0.473 nan 8.270 nan 0.000 0.453 254 A N 0.613 123.445 122.820 0.019 0.000 1.898 254 A HA -0.075 4.245 4.320 -0.000 0.000 0.216 254 A C 2.325 179.913 177.584 0.006 0.000 1.181 254 A CA 1.087 53.131 52.037 0.011 0.000 0.620 254 A CB -0.299 18.699 19.000 -0.004 0.000 0.819 254 A HN 0.100 nan 8.150 nan 0.000 0.442 255 V N -0.279 119.627 119.914 -0.014 0.000 2.358 255 V HA -0.203 3.917 4.120 -0.000 0.000 0.246 255 V C 2.474 178.580 176.094 0.019 0.000 1.047 255 V CA 1.838 64.113 62.300 -0.041 0.000 1.035 255 V CB -0.758 30.991 31.823 -0.123 0.000 0.658 255 V HN 0.574 nan 8.190 nan 0.000 0.452 256 L N 0.589 121.853 121.223 0.068 0.000 2.046 256 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 256 L C 2.446 179.376 176.870 0.099 0.000 1.077 256 L CA 2.355 57.278 54.840 0.139 0.000 0.747 256 L CB -0.720 41.429 42.059 0.151 0.000 0.896 256 L HN 0.407 nan 8.230 nan 0.000 0.432 257 E N 0.011 120.256 120.200 0.076 0.000 2.058 257 E HA -0.278 4.072 4.350 -0.000 0.000 0.194 257 E C 2.456 179.096 176.600 0.068 0.000 0.997 257 E CA 1.665 58.104 56.400 0.064 0.000 0.801 257 E CB -0.385 29.348 29.700 0.054 0.000 0.746 257 E HN 0.445 nan 8.360 nan 0.000 0.450 258 R N 0.044 120.582 120.500 0.062 0.000 2.091 258 R HA -0.160 4.180 4.340 -0.000 0.000 0.238 258 R C 1.875 178.252 176.300 0.128 0.000 1.136 258 R CA 1.673 57.815 56.100 0.069 0.000 0.959 258 R CB -0.116 30.201 30.300 0.027 0.000 0.856 258 R HN 0.155 nan 8.270 nan 0.000 0.437 259 E N 0.052 120.343 120.200 0.152 0.000 2.107 259 E HA -0.105 4.245 4.350 -0.000 0.000 0.191 259 E C 2.088 178.860 176.600 0.287 0.000 0.982 259 E CA 0.973 57.538 56.400 0.275 0.000 0.809 259 E CB -0.142 29.771 29.700 0.357 0.000 0.756 259 E HN 0.197 nan 8.360 nan 0.000 0.459 260 V N 1.843 121.845 119.914 0.147 0.000 2.358 260 V HA -0.228 3.892 4.120 -0.000 0.000 0.246 260 V C 2.456 178.582 176.094 0.053 0.000 1.047 260 V CA 1.453 63.789 62.300 0.059 0.000 1.035 260 V CB -0.389 31.421 31.823 -0.022 0.000 0.658 260 V HN 0.205 nan 8.190 nan 0.000 0.452 261 Q N -0.955 118.890 119.800 0.074 0.000 2.079 261 Q HA -0.219 4.120 4.340 -0.000 0.000 0.200 261 Q C 2.143 178.187 176.000 0.073 0.000 0.974 261 Q CA 2.044 57.875 55.803 0.047 0.000 0.840 261 Q CB -0.498 28.272 28.738 0.054 0.000 0.898 261 Q HN 0.785 nan 8.270 nan 0.000 0.430 262 Y N 1.835 122.156 120.300 0.036 0.000 2.097 262 Y HA -0.250 4.299 4.550 -0.000 0.000 0.282 262 Y C 2.324 178.270 175.900 0.077 0.000 1.152 262 Y CA 2.189 60.319 58.100 0.050 0.000 1.136 262 Y CB -0.425 38.078 38.460 0.072 0.000 0.975 262 Y HN 0.061 nan 8.280 nan 0.000 0.498 263 T N 1.412 116.100 114.554 0.222 0.000 2.708 263 T HA -0.199 4.151 4.350 -0.000 0.000 0.266 263 T C 2.049 176.646 174.700 -0.171 0.000 1.037 263 T CA 1.801 63.971 62.100 0.116 0.000 1.146 263 T CB -0.618 68.398 68.868 0.247 0.000 0.865 263 T HN 0.322 nan 8.240 nan 0.000 0.435 264 L N 0.726 121.840 121.223 -0.181 0.000 2.079 264 L HA -0.130 4.210 4.340 -0.000 0.000 0.210 264 L C 2.827 179.543 176.870 -0.257 0.000 1.081 264 L CA 1.351 56.023 54.840 -0.280 0.000 0.752 264 L CB -0.470 41.462 42.059 -0.212 0.000 0.896 264 L HN 0.249 nan 8.230 nan 0.000 0.433 265 E N 0.121 120.199 120.200 -0.204 0.000 2.077 265 E HA -0.228 4.122 4.350 -0.000 0.000 0.193 265 E C 2.180 178.646 176.600 -0.223 0.000 0.989 265 E CA 1.431 57.714 56.400 -0.194 0.000 0.800 265 E CB -0.016 29.577 29.700 -0.178 0.000 0.746 265 E HN 0.204 nan 8.360 nan 0.000 0.452 266 M N -0.070 119.362 119.600 -0.280 0.000 2.175 266 M HA -0.035 4.444 4.480 -0.000 0.000 0.264 266 M C 2.362 178.540 176.300 -0.202 0.000 1.063 266 M CA 1.102 56.273 55.300 -0.215 0.000 1.119 266 M CB -0.721 31.805 32.600 -0.124 0.000 1.377 266 M HN 0.215 nan 8.290 nan 0.000 0.415 267 I N 0.028 120.404 120.570 -0.323 0.000 2.286 267 I HA -0.314 3.856 4.170 -0.000 0.000 0.248 267 I C 2.319 178.301 176.117 -0.225 0.000 1.115 267 I CA 1.208 62.254 61.300 -0.422 0.000 1.392 267 I CB -0.347 37.163 38.000 -0.815 0.000 1.065 267 I HN 0.326 nan 8.210 nan 0.000 0.418 268 K N 0.242 120.521 120.400 -0.202 0.000 2.097 268 K HA -0.163 4.157 4.320 -0.000 0.000 0.206 268 K C 2.004 178.595 176.600 -0.016 0.000 1.049 268 K CA 1.163 57.386 56.287 -0.107 0.000 0.933 268 K CB -0.123 32.305 32.500 -0.121 0.000 0.717 268 K HN 0.130 nan 8.250 nan 0.000 0.442 269 L N 0.118 121.313 121.223 -0.047 0.000 2.072 269 L HA -0.082 4.257 4.340 -0.000 0.000 0.205 269 L C 0.811 177.696 176.870 0.024 0.000 1.079 269 L CA 1.350 56.183 54.840 -0.012 0.000 0.752 269 L CB 0.090 42.126 42.059 -0.039 0.000 0.906 269 L HN -0.135 nan 8.230 nan 0.000 0.436 270 V N -0.612 119.311 119.914 0.014 0.000 2.467 270 V HA 0.220 4.339 4.120 -0.000 0.000 0.260 270 V C -1.743 174.395 176.094 0.073 0.000 0.963 270 V CA -0.822 61.515 62.300 0.060 0.000 0.856 270 V CB 1.022 32.873 31.823 0.046 0.000 1.087 270 V HN 0.050 nan 8.190 nan 0.000 0.467 271 P HA -0.150 nan 4.420 nan 0.000 0.217 271 P C 0.793 178.168 177.300 0.125 0.000 1.148 271 P CA 1.565 64.764 63.100 0.165 0.000 0.834 271 P CB 0.080 31.904 31.700 0.208 0.000 0.783 272 H N -3.059 116.140 119.070 0.215 0.000 2.519 272 H HA 0.163 4.719 4.556 -0.000 0.000 0.289 272 H C 0.311 175.599 175.328 -0.067 0.000 1.040 272 H CA -0.353 55.798 56.048 0.173 0.000 1.165 272 H CB -0.807 29.092 29.762 0.227 0.000 1.462 272 H HN 0.001 nan 8.280 nan 0.000 0.555 273 N N 1.366 120.070 118.700 0.007 0.000 2.415 273 N HA -0.051 4.689 4.740 -0.000 0.000 0.246 273 N C 1.122 176.511 175.510 -0.201 0.000 1.078 273 N CA 0.044 53.049 53.050 -0.076 0.000 0.942 273 N CB 0.727 39.193 38.487 -0.035 0.000 1.140 273 N HN 0.378 nan 8.380 nan 0.000 0.501 274 E N 2.239 122.236 120.200 -0.339 0.000 2.110 274 E HA -0.175 4.175 4.350 -0.000 0.000 0.193 274 E C 0.913 177.396 176.600 -0.194 0.000 0.988 274 E CA 0.984 57.170 56.400 -0.357 0.000 0.804 274 E CB 0.181 29.736 29.700 -0.242 0.000 0.745 274 E HN 0.652 nan 8.360 nan 0.000 0.458 275 S N 0.352 115.897 115.700 -0.258 0.000 2.374 275 S HA -0.225 4.245 4.470 -0.000 0.000 0.227 275 S C 2.006 176.102 174.600 -0.841 0.000 1.037 275 S CA 1.159 59.086 58.200 -0.455 0.000 1.024 275 S CB -0.308 62.614 63.200 -0.463 0.000 0.861 275 S HN 0.509 nan 8.310 nan 0.000 0.456 276 A N 0.343 122.607 122.820 -0.926 0.000 1.902 276 A HA -0.114 4.205 4.320 -0.000 0.000 0.217 276 A C 1.849 179.104 177.584 -0.549 0.000 1.181 276 A CA 1.310 52.707 52.037 -1.066 0.000 0.623 276 A CB -1.047 17.518 19.000 -0.724 0.000 0.818 276 A HN 0.677 nan 8.150 nan 0.000 0.443 277 W N 0.474 121.567 121.300 -0.344 0.000 2.358 277 W HA -0.138 4.522 4.660 -0.000 0.000 0.303 277 W C 2.139 178.633 176.519 -0.042 0.000 1.208 277 W CA 1.135 58.386 57.345 -0.157 0.000 1.274 277 W CB -0.260 29.143 29.460 -0.096 0.000 1.138 277 W HN 0.326 nan 8.180 nan 0.000 0.515 278 N N -0.850 117.918 118.700 0.112 0.000 2.188 278 N HA -0.218 4.522 4.740 -0.000 0.000 0.184 278 N C 1.378 176.913 175.510 0.041 0.000 1.018 278 N CA 1.353 54.447 53.050 0.072 0.000 0.858 278 N CB -1.081 37.408 38.487 0.002 0.000 0.989 278 N HN 0.228 nan 8.380 nan 0.000 0.426 279 Y N 1.301 121.497 120.300 -0.173 0.000 2.200 279 Y HA -0.075 4.475 4.550 -0.000 0.000 0.290 279 Y C 2.197 178.086 175.900 -0.017 0.000 1.137 279 Y CA 0.802 58.848 58.100 -0.089 0.000 1.163 279 Y CB -0.464 37.907 38.460 -0.149 0.000 0.988 279 Y HN -0.037 nan 8.280 nan 0.000 0.518 280 L N 1.180 122.388 121.223 -0.025 0.000 2.012 280 L HA -0.204 4.136 4.340 -0.000 0.000 0.210 280 L C 2.441 179.346 176.870 0.057 0.000 1.073 280 L CA 2.362 57.173 54.840 -0.049 0.000 0.748 280 L CB -0.938 41.058 42.059 -0.105 0.000 0.891 280 L HN 0.265 nan 8.230 nan 0.000 0.431 281 K N -1.088 119.457 120.400 0.241 0.000 2.097 281 K HA -0.083 4.237 4.320 -0.000 0.000 0.205 281 K C 1.995 178.562 176.600 -0.054 0.000 1.050 281 K CA 1.170 57.547 56.287 0.150 0.000 0.938 281 K CB -0.556 31.995 32.500 0.086 0.000 0.718 281 K HN 0.469 nan 8.250 nan 0.000 0.442 282 G N 1.929 110.659 108.800 -0.117 0.000 2.442 282 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.219 282 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.219 282 G C 1.444 176.178 174.900 -0.277 0.000 1.141 282 G CA 1.108 46.080 45.100 -0.213 0.000 0.763 282 G HN 0.543 nan 8.290 nan 0.000 0.554 283 I N -2.531 117.813 120.570 -0.378 0.000 3.578 283 I HA 0.346 4.516 4.170 -0.000 0.000 0.295 283 I C 1.674 177.616 176.117 -0.291 0.000 1.280 283 I CA 0.471 61.493 61.300 -0.464 0.000 1.347 283 I CB 0.059 37.647 38.000 -0.686 0.000 1.051 283 I HN 0.068 nan 8.210 nan 0.000 0.460 284 L N 0.702 121.802 121.223 -0.204 0.000 2.749 284 L HA 0.132 4.471 4.340 -0.000 0.000 0.242 284 L C 2.586 179.467 176.870 0.018 0.000 1.103 284 L CA 0.189 54.939 54.840 -0.151 0.000 0.906 284 L CB -0.231 41.641 42.059 -0.311 0.000 1.228 284 L HN 0.269 nan 8.230 nan 0.000 0.517 285 Q N 0.531 120.312 119.800 -0.031 0.000 2.124 285 Q HA -0.227 4.113 4.340 -0.000 0.000 0.202 285 Q C 0.864 176.877 176.000 0.021 0.000 0.977 285 Q CA 1.894 57.690 55.803 -0.012 0.000 0.850 285 Q CB -0.253 28.452 28.738 -0.054 0.000 0.901 285 Q HN 0.389 nan 8.270 nan 0.000 0.429 286 D N 0.653 121.065 120.400 0.020 0.000 2.144 286 D HA -0.099 4.541 4.640 -0.000 0.000 0.200 286 D C 2.034 178.370 176.300 0.060 0.000 0.978 286 D CA 0.858 54.880 54.000 0.036 0.000 0.833 286 D CB -0.069 40.753 40.800 0.037 0.000 0.961 286 D HN 0.251 nan 8.370 nan 0.000 0.470 287 R N 0.089 120.651 120.500 0.103 0.000 2.153 287 R HA 0.170 4.510 4.340 -0.000 0.000 0.218 287 R C 0.944 177.299 176.300 0.091 0.000 1.072 287 R CA 0.694 56.858 56.100 0.107 0.000 0.990 287 R CB -0.132 30.276 30.300 0.180 0.000 0.889 287 R HN 0.193 nan 8.270 nan 0.000 0.452 288 G N 0.420 109.302 108.800 0.136 0.000 3.363 288 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.685 288 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.685 288 G C 0.400 175.416 174.900 0.193 0.000 1.199 288 G CA -0.667 44.496 45.100 0.104 0.000 0.946 288 G HN 0.105 nan 8.290 nan 0.000 0.558 289 L N 1.558 122.872 121.223 0.152 0.000 2.187 289 L HA -0.126 4.213 4.340 -0.000 0.000 0.213 289 L C 3.008 180.014 176.870 0.226 0.000 1.100 289 L CA 2.093 57.059 54.840 0.210 0.000 0.765 289 L CB -0.419 41.657 42.059 0.029 0.000 0.904 289 L HN 0.876 nan 8.230 nan 0.000 0.437 290 S N -1.200 114.568 115.700 0.113 0.000 2.555 290 S HA -0.042 4.428 4.470 -0.000 0.000 0.230 290 S C 1.613 176.222 174.600 0.014 0.000 0.978 290 S CA 0.261 58.505 58.200 0.073 0.000 0.934 290 S CB -0.120 63.105 63.200 0.041 0.000 0.766 290 S HN 0.289 nan 8.310 nan 0.000 0.533 291 K N 0.733 121.093 120.400 -0.066 0.000 2.487 291 K HA 0.142 4.462 4.320 -0.000 0.000 0.192 291 K C -0.713 175.561 176.600 -0.544 0.000 1.027 291 K CA 0.300 56.390 56.287 -0.328 0.000 1.054 291 K CB -0.296 31.911 32.500 -0.488 0.000 0.824 291 K HN 0.631 nan 8.250 nan 0.000 0.510 292 Y N 1.378 121.704 120.300 0.043 0.000 2.747 292 Y HA 0.188 4.738 4.550 -0.000 0.000 0.362 292 Y C -1.461 174.468 175.900 0.048 0.000 1.026 292 Y CA -2.247 55.880 58.100 0.046 0.000 1.135 292 Y CB 0.838 39.333 38.460 0.058 0.000 1.175 292 Y HN -0.048 nan 8.280 nan 0.000 0.643 293 P HA -0.218 nan 4.420 nan 0.000 0.216 293 P C 0.642 177.995 177.300 0.090 0.000 1.150 293 P CA 1.612 64.762 63.100 0.084 0.000 0.843 293 P CB 0.581 32.307 31.700 0.044 0.000 0.787 294 N N -0.267 118.489 118.700 0.093 0.000 2.309 294 N HA -0.089 4.651 4.740 -0.000 0.000 0.182 294 N C 1.842 177.391 175.510 0.066 0.000 1.018 294 N CA 0.478 53.570 53.050 0.070 0.000 0.876 294 N CB -1.010 37.514 38.487 0.063 0.000 0.972 294 N HN 0.130 nan 8.380 nan 0.000 0.434 295 L N 1.021 122.302 121.223 0.095 0.000 2.046 295 L HA -0.055 4.284 4.340 -0.000 0.000 0.208 295 L C 2.028 178.930 176.870 0.054 0.000 1.077 295 L CA 1.140 56.016 54.840 0.060 0.000 0.747 295 L CB -0.847 41.271 42.059 0.097 0.000 0.896 295 L HN 0.071 nan 8.230 nan 0.000 0.432 296 L N -0.003 121.273 121.223 0.088 0.000 2.012 296 L HA -0.230 4.110 4.340 -0.000 0.000 0.210 296 L C 2.267 179.167 176.870 0.050 0.000 1.073 296 L CA 1.858 56.739 54.840 0.070 0.000 0.748 296 L CB -1.100 41.008 42.059 0.083 0.000 0.891 296 L HN 0.393 nan 8.230 nan 0.000 0.431 297 N N -0.482 118.248 118.700 0.050 0.000 2.120 297 N HA -0.201 4.539 4.740 -0.000 0.000 0.188 297 N C 1.815 177.337 175.510 0.019 0.000 1.024 297 N CA 1.614 54.688 53.050 0.039 0.000 0.852 297 N CB -0.286 38.222 38.487 0.036 0.000 1.003 297 N HN 0.590 nan 8.380 nan 0.000 0.424 298 Q N 0.480 120.283 119.800 0.006 0.000 2.124 298 Q HA -0.010 4.330 4.340 -0.000 0.000 0.202 298 Q C 2.192 178.172 176.000 -0.033 0.000 0.977 298 Q CA 0.842 56.632 55.803 -0.022 0.000 0.850 298 Q CB -0.074 28.639 28.738 -0.042 0.000 0.901 298 Q HN 0.382 nan 8.270 nan 0.000 0.429 299 L N -0.179 121.031 121.223 -0.021 0.000 2.156 299 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 299 L C 2.083 178.964 176.870 0.019 0.000 1.095 299 L CA 0.219 55.057 54.840 -0.003 0.000 0.770 299 L CB -0.224 41.845 42.059 0.015 0.000 0.914 299 L HN 0.224 nan 8.230 nan 0.000 0.439 300 L N -0.144 121.093 121.223 0.023 0.000 2.141 300 L HA -0.185 4.155 4.340 -0.000 0.000 0.209 300 L C 2.027 178.916 176.870 0.031 0.000 1.094 300 L CA 1.685 56.547 54.840 0.036 0.000 0.763 300 L CB -0.707 41.382 42.059 0.050 0.000 0.908 300 L HN 0.229 nan 8.230 nan 0.000 0.437 301 D N -1.252 119.159 120.400 0.018 0.000 2.277 301 D HA -0.061 4.579 4.640 -0.000 0.000 0.208 301 D C 2.073 178.384 176.300 0.018 0.000 0.962 301 D CA 0.570 54.580 54.000 0.016 0.000 0.865 301 D CB 0.346 41.148 40.800 0.003 0.000 0.939 301 D HN 0.203 nan 8.370 nan 0.000 0.510 302 L N 0.630 121.854 121.223 0.000 0.000 2.416 302 L HA 0.034 4.374 4.340 -0.000 0.000 0.216 302 L C 2.312 179.246 176.870 0.106 0.000 1.098 302 L CA 0.581 55.416 54.840 -0.008 0.000 0.840 302 L CB -0.750 41.209 42.059 -0.166 0.000 0.981 302 L HN 0.071 nan 8.230 nan 0.000 0.462 303 Q N 1.259 121.104 119.800 0.076 0.000 2.062 303 Q HA -0.209 4.131 4.340 -0.000 0.000 0.209 303 Q C -0.580 175.472 176.000 0.088 0.000 0.996 303 Q CA 2.760 58.609 55.803 0.078 0.000 0.859 303 Q CB -0.692 28.073 28.738 0.044 0.000 0.920 303 Q HN 0.284 nan 8.270 nan 0.000 0.415 304 P HA -0.151 nan 4.420 nan 0.000 0.217 304 P C 1.002 178.347 177.300 0.075 0.000 1.148 304 P CA 2.162 65.300 63.100 0.062 0.000 0.828 304 P CB -0.095 31.636 31.700 0.052 0.000 0.783 305 S N -2.833 112.955 115.700 0.146 0.000 2.524 305 S HA 0.075 4.545 4.470 -0.000 0.000 0.215 305 S C 0.530 175.121 174.600 -0.015 0.000 0.986 305 S CA -0.219 58.049 58.200 0.113 0.000 0.911 305 S CB -0.681 62.636 63.200 0.196 0.000 0.805 305 S HN 0.201 nan 8.310 nan 0.000 0.501 306 H N 0.530 119.623 119.070 0.038 0.000 2.901 306 H HA 0.449 5.005 4.556 -0.000 0.000 0.227 306 H C -0.482 174.855 175.328 0.015 0.000 1.390 306 H CA -0.804 55.270 56.048 0.044 0.000 1.120 306 H CB 0.132 29.934 29.762 0.066 0.000 2.131 306 H HN 0.139 nan 8.280 nan 0.000 0.549 307 S N 1.479 117.227 115.700 0.081 0.000 3.870 307 S HA 0.040 4.510 4.470 -0.000 0.000 0.198 307 S C 0.631 175.217 174.600 -0.022 0.000 1.336 307 S CA -0.191 58.019 58.200 0.016 0.000 1.049 307 S CB -0.756 62.444 63.200 0.001 0.000 1.412 307 S HN 0.580 nan 8.310 nan 0.000 0.448 308 S N 2.079 117.749 115.700 -0.050 0.000 2.617 308 S HA 0.320 4.790 4.470 -0.000 0.000 0.269 308 S C -1.382 173.059 174.600 -0.264 0.000 1.292 308 S CA -1.222 56.913 58.200 -0.109 0.000 1.010 308 S CB 0.820 63.895 63.200 -0.208 0.000 0.944 308 S HN 0.216 nan 8.310 nan 0.000 0.536 309 P HA -0.122 nan 4.420 nan 0.000 0.220 309 P C 0.735 177.696 177.300 -0.565 0.000 1.148 309 P CA 1.288 64.105 63.100 -0.471 0.000 0.803 309 P CB -0.222 31.184 31.700 -0.490 0.000 0.782 310 Y N -0.165 119.869 120.300 -0.442 0.000 2.200 310 Y HA -0.076 4.474 4.550 -0.000 0.000 0.290 310 Y C 2.798 178.058 175.900 -1.066 0.000 1.137 310 Y CA 0.533 58.161 58.100 -0.786 0.000 1.163 310 Y CB -1.201 36.474 38.460 -1.309 0.000 0.988 310 Y HN -0.134 nan 8.280 nan 0.000 0.518 311 L N -0.458 120.214 121.223 -0.917 0.000 2.072 311 L HA -0.164 4.176 4.340 -0.000 0.000 0.205 311 L C 2.012 178.727 176.870 -0.259 0.000 1.079 311 L CA 1.032 55.475 54.840 -0.662 0.000 0.752 311 L CB -0.263 41.648 42.059 -0.245 0.000 0.906 311 L HN 0.162 nan 8.230 nan 0.000 0.436 312 I N 0.630 121.048 120.570 -0.255 0.000 2.226 312 I HA -0.238 3.932 4.170 -0.000 0.000 0.245 312 I C 2.844 178.829 176.117 -0.220 0.000 1.100 312 I CA 1.507 62.680 61.300 -0.212 0.000 1.374 312 I CB -1.833 36.013 38.000 -0.256 0.000 1.057 312 I HN 0.336 nan 8.210 nan 0.000 0.413 313 A N 0.229 122.916 122.820 -0.220 0.000 1.930 313 A HA -0.233 4.087 4.320 -0.000 0.000 0.217 313 A C 2.321 179.931 177.584 0.043 0.000 1.175 313 A CA 1.159 53.153 52.037 -0.072 0.000 0.627 313 A CB -1.052 18.035 19.000 0.144 0.000 0.815 313 A HN 0.348 nan 8.150 nan 0.000 0.443 314 F N 0.404 120.288 119.950 -0.109 0.000 2.171 314 F HA -0.132 4.395 4.527 -0.000 0.000 0.300 314 F C 1.980 177.725 175.800 -0.092 0.000 1.090 314 F CA 1.526 59.505 58.000 -0.035 0.000 1.293 314 F CB -0.100 38.915 39.000 0.025 0.000 1.013 314 F HN 0.134 nan 8.300 nan 0.000 0.486 315 L N -0.961 120.286 121.223 0.040 0.000 2.046 315 L HA -0.246 4.094 4.340 -0.000 0.000 0.208 315 L C 2.311 178.939 176.870 -0.402 0.000 1.077 315 L CA 0.962 55.657 54.840 -0.242 0.000 0.747 315 L CB -0.857 41.056 42.059 -0.243 0.000 0.896 315 L HN -0.015 nan 8.230 nan 0.000 0.432 316 V N -0.258 119.570 119.914 -0.144 0.000 2.343 316 V HA -0.284 3.836 4.120 -0.000 0.000 0.247 316 V C 2.123 178.233 176.094 0.027 0.000 1.051 316 V CA 1.850 64.162 62.300 0.021 0.000 1.036 316 V CB -0.553 31.317 31.823 0.079 0.000 0.654 316 V HN 0.449 nan 8.190 nan 0.000 0.451 317 D N 0.079 120.458 120.400 -0.035 0.000 2.123 317 D HA -0.141 4.499 4.640 -0.000 0.000 0.196 317 D C 2.094 178.324 176.300 -0.116 0.000 0.992 317 D CA 1.405 55.351 54.000 -0.090 0.000 0.833 317 D CB -0.158 40.481 40.800 -0.268 0.000 0.954 317 D HN 0.402 nan 8.370 nan 0.000 0.455 318 I N 0.051 120.515 120.570 -0.177 0.000 2.179 318 I HA -0.288 3.882 4.170 -0.000 0.000 0.242 318 I C 2.328 178.445 176.117 0.000 0.000 1.088 318 I CA 1.073 62.310 61.300 -0.105 0.000 1.357 318 I CB -0.376 37.547 38.000 -0.128 0.000 1.051 318 I HN 0.056 nan 8.210 nan 0.000 0.409 319 Y N 0.971 121.275 120.300 0.006 0.000 2.207 319 Y HA -0.266 4.284 4.550 -0.000 0.000 0.287 319 Y C 2.638 178.508 175.900 -0.049 0.000 1.156 319 Y CA 0.790 58.878 58.100 -0.021 0.000 1.182 319 Y CB -0.252 38.198 38.460 -0.018 0.000 0.979 319 Y HN 0.216 nan 8.280 nan 0.000 0.521 320 E N 0.200 120.478 120.200 0.130 0.000 2.058 320 E HA -0.270 4.079 4.350 -0.000 0.000 0.194 320 E C 1.596 178.214 176.600 0.030 0.000 0.997 320 E CA 1.686 58.128 56.400 0.069 0.000 0.801 320 E CB -0.179 29.565 29.700 0.073 0.000 0.746 320 E HN 0.403 nan 8.360 nan 0.000 0.450 321 D N -0.078 120.340 120.400 0.030 0.000 2.117 321 D HA -0.113 4.527 4.640 -0.000 0.000 0.198 321 D C 1.946 178.252 176.300 0.009 0.000 0.982 321 D CA 1.031 55.045 54.000 0.023 0.000 0.828 321 D CB 0.110 40.925 40.800 0.024 0.000 0.967 321 D HN 0.066 nan 8.370 nan 0.000 0.464 322 M N -0.393 119.221 119.600 0.022 0.000 2.080 322 M HA -0.145 4.335 4.480 -0.000 0.000 0.260 322 M C 2.202 178.460 176.300 -0.070 0.000 1.068 322 M CA 1.129 56.435 55.300 0.010 0.000 1.109 322 M CB -0.311 32.332 32.600 0.072 0.000 1.342 322 M HN 0.111 nan 8.290 nan 0.000 0.405 323 L N -0.505 120.614 121.223 -0.173 0.000 2.191 323 L HA -0.177 4.163 4.340 -0.000 0.000 0.212 323 L C 2.188 178.842 176.870 -0.360 0.000 1.103 323 L CA 0.841 55.413 54.840 -0.448 0.000 0.769 323 L CB -0.513 40.982 42.059 -0.941 0.000 0.908 323 L HN 0.255 nan 8.230 nan 0.000 0.438 324 E N 0.047 120.177 120.200 -0.117 0.000 2.435 324 E HA -0.051 4.299 4.350 -0.000 0.000 0.195 324 E C 0.775 177.398 176.600 0.039 0.000 1.029 324 E CA 0.444 56.886 56.400 0.070 0.000 0.865 324 E CB 0.217 29.968 29.700 0.084 0.000 0.833 324 E HN 0.308 nan 8.360 nan 0.000 0.510 325 N N 1.079 119.778 118.700 -0.001 0.000 2.467 325 N HA 0.016 4.755 4.740 -0.000 0.000 0.278 325 N C -0.787 174.720 175.510 -0.005 0.000 1.306 325 N CA 0.012 53.063 53.050 0.002 0.000 0.905 325 N CB 0.970 39.456 38.487 -0.001 0.000 1.236 325 N HN -0.018 nan 8.380 nan 0.000 0.509 326 Q N -0.655 119.142 119.800 -0.005 0.000 2.435 326 Q HA -0.177 4.163 4.340 -0.000 0.000 0.312 326 Q C 0.601 176.591 176.000 -0.017 0.000 1.333 326 Q CA 0.492 56.291 55.803 -0.007 0.000 0.883 326 Q CB -2.971 25.769 28.738 0.003 0.000 1.170 326 Q HN 0.693 nan 8.270 nan 0.000 0.443 327 C N -1.859 117.423 119.300 -0.030 0.000 2.745 327 C HA 0.494 4.953 4.460 -0.000 0.000 0.387 327 C C 0.959 175.934 174.990 -0.024 0.000 1.312 327 C CA -0.903 58.101 59.018 -0.023 0.000 2.204 327 C CB 0.567 28.292 27.740 -0.024 0.000 2.686 327 C HN 0.475 nan 8.230 nan 0.000 0.705 328 D N 1.119 121.509 120.400 -0.017 0.000 2.304 328 D HA 0.182 4.822 4.640 -0.000 0.000 0.247 328 D C 0.222 176.506 176.300 -0.026 0.000 1.089 328 D CA 0.457 54.447 54.000 -0.017 0.000 0.910 328 D CB 0.204 40.999 40.800 -0.010 0.000 1.199 328 D HN 0.735 nan 8.370 nan 0.000 0.426 329 N N 2.243 120.926 118.700 -0.029 0.000 2.756 329 N HA -0.210 4.530 4.740 -0.000 0.000 0.248 329 N C 0.882 176.357 175.510 -0.058 0.000 1.062 329 N CA 0.551 53.577 53.050 -0.039 0.000 0.696 329 N CB -0.700 37.763 38.487 -0.039 0.000 0.946 329 N HN 0.634 nan 8.380 nan 0.000 0.548 330 K N 0.699 121.068 120.400 -0.052 0.000 2.074 330 K HA -0.193 4.127 4.320 -0.000 0.000 0.209 330 K C 1.320 177.876 176.600 -0.073 0.000 1.048 330 K CA 1.303 57.550 56.287 -0.067 0.000 0.926 330 K CB 0.173 32.647 32.500 -0.043 0.000 0.713 330 K HN 0.163 nan 8.250 nan 0.000 0.444 331 E N 0.988 121.156 120.200 -0.054 0.000 2.085 331 E HA -0.211 4.139 4.350 -0.000 0.000 0.194 331 E C 1.739 178.293 176.600 -0.078 0.000 0.994 331 E CA 1.518 57.886 56.400 -0.053 0.000 0.801 331 E CB -0.379 29.298 29.700 -0.038 0.000 0.743 331 E HN 0.482 nan 8.360 nan 0.000 0.453 332 D N 0.102 120.450 120.400 -0.087 0.000 2.117 332 D HA -0.118 4.522 4.640 -0.000 0.000 0.198 332 D C 1.865 178.052 176.300 -0.189 0.000 0.982 332 D CA 0.669 54.602 54.000 -0.112 0.000 0.828 332 D CB 0.057 40.802 40.800 -0.091 0.000 0.967 332 D HN -0.012 nan 8.370 nan 0.000 0.464 333 I N 0.515 120.955 120.570 -0.217 0.000 2.226 333 I HA -0.157 4.013 4.170 -0.000 0.000 0.245 333 I C 2.365 178.273 176.117 -0.349 0.000 1.100 333 I CA 0.636 61.714 61.300 -0.371 0.000 1.374 333 I CB -1.157 36.688 38.000 -0.258 0.000 1.057 333 I HN 0.230 nan 8.210 nan 0.000 0.413 334 L N 1.589 122.695 121.223 -0.195 0.000 2.017 334 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 334 L C 2.178 178.978 176.870 -0.117 0.000 1.073 334 L CA 1.889 56.655 54.840 -0.122 0.000 0.745 334 L CB -0.942 41.083 42.059 -0.057 0.000 0.894 334 L HN 0.218 nan 8.230 nan 0.000 0.432 335 N N 0.005 118.633 118.700 -0.120 0.000 2.120 335 N HA -0.195 4.545 4.740 -0.000 0.000 0.188 335 N C 1.774 177.215 175.510 -0.115 0.000 1.024 335 N CA 1.538 54.531 53.050 -0.096 0.000 0.852 335 N CB -0.187 38.251 38.487 -0.082 0.000 1.003 335 N HN 0.485 nan 8.380 nan 0.000 0.424 336 K N 0.850 121.132 120.400 -0.197 0.000 2.057 336 K HA 0.032 4.352 4.320 -0.000 0.000 0.206 336 K C 2.141 178.671 176.600 -0.117 0.000 1.050 336 K CA 1.117 57.281 56.287 -0.204 0.000 0.935 336 K CB -0.092 32.160 32.500 -0.413 0.000 0.715 336 K HN 0.104 nan 8.250 nan 0.000 0.439 337 A N 1.485 124.213 122.820 -0.153 0.000 1.902 337 A HA -0.125 4.195 4.320 -0.000 0.000 0.217 337 A C 2.121 179.719 177.584 0.023 0.000 1.181 337 A CA 1.239 53.310 52.037 0.058 0.000 0.623 337 A CB -0.641 18.401 19.000 0.069 0.000 0.818 337 A HN 0.149 nan 8.150 nan 0.000 0.443 338 L N -0.853 120.359 121.223 -0.017 0.000 2.093 338 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 338 L C 2.574 179.429 176.870 -0.024 0.000 1.085 338 L CA 1.488 56.319 54.840 -0.014 0.000 0.755 338 L CB -0.571 41.475 42.059 -0.022 0.000 0.904 338 L HN 0.479 nan 8.230 nan 0.000 0.435 339 E N 0.186 120.366 120.200 -0.034 0.000 2.077 339 E HA -0.199 4.151 4.350 -0.000 0.000 0.193 339 E C 2.348 178.916 176.600 -0.053 0.000 0.989 339 E CA 1.032 57.409 56.400 -0.038 0.000 0.800 339 E CB -0.061 29.617 29.700 -0.036 0.000 0.746 339 E HN 0.454 nan 8.360 nan 0.000 0.452 340 L N 0.246 121.439 121.223 -0.050 0.000 2.093 340 L HA -0.193 4.146 4.340 -0.000 0.000 0.208 340 L C 2.601 179.342 176.870 -0.214 0.000 1.085 340 L CA 0.585 55.358 54.840 -0.111 0.000 0.755 340 L CB -0.425 41.594 42.059 -0.067 0.000 0.904 340 L HN 0.322 nan 8.230 nan 0.000 0.435 341 C N -0.350 118.865 119.300 -0.142 0.000 2.413 341 C HA -0.145 4.315 4.460 -0.000 0.000 0.276 341 C C 2.817 177.752 174.990 -0.091 0.000 1.248 341 C CA 0.593 59.540 59.018 -0.119 0.000 1.742 341 C CB -0.621 27.151 27.740 0.054 0.000 2.017 341 C HN 0.483 nan 8.230 nan 0.000 0.481 342 E N 0.632 120.796 120.200 -0.060 0.000 2.072 342 E HA -0.077 4.273 4.350 -0.000 0.000 0.191 342 E C 2.014 178.572 176.600 -0.070 0.000 0.985 342 E CA 1.063 57.441 56.400 -0.037 0.000 0.801 342 E CB -0.282 29.402 29.700 -0.027 0.000 0.750 342 E HN 0.631 nan 8.360 nan 0.000 0.452 343 I N 0.621 121.125 120.570 -0.110 0.000 2.226 343 I HA -0.290 3.880 4.170 -0.000 0.000 0.245 343 I C 2.433 178.447 176.117 -0.171 0.000 1.100 343 I CA 0.761 61.988 61.300 -0.121 0.000 1.374 343 I CB -0.195 37.729 38.000 -0.126 0.000 1.057 343 I HN 0.080 nan 8.210 nan 0.000 0.413 344 L N 0.361 121.401 121.223 -0.306 0.000 2.027 344 L HA -0.162 4.178 4.340 -0.000 0.000 0.206 344 L C 2.811 179.573 176.870 -0.180 0.000 1.074 344 L CA 1.363 55.938 54.840 -0.442 0.000 0.745 344 L CB -0.658 40.695 42.059 -1.177 0.000 0.898 344 L HN 0.207 nan 8.230 nan 0.000 0.433 345 A N -0.146 122.640 122.820 -0.057 0.000 1.930 345 A HA -0.218 4.101 4.320 -0.000 0.000 0.217 345 A C 2.284 179.905 177.584 0.062 0.000 1.175 345 A CA 1.998 54.109 52.037 0.124 0.000 0.627 345 A CB -0.262 18.834 19.000 0.159 0.000 0.815 345 A HN 0.253 nan 8.150 nan 0.000 0.443 346 K N -0.823 119.582 120.400 0.009 0.000 2.308 346 K HA 0.125 4.445 4.320 -0.000 0.000 0.197 346 K C 1.616 178.211 176.600 -0.009 0.000 1.049 346 K CA 1.463 57.752 56.287 0.004 0.000 0.991 346 K CB 0.133 32.630 32.500 -0.004 0.000 0.836 346 K HN 0.544 nan 8.250 nan 0.000 0.500 347 E N -1.169 119.013 120.200 -0.032 0.000 2.940 347 E HA 0.050 4.400 4.350 -0.000 0.000 0.203 347 E C 0.972 177.544 176.600 -0.047 0.000 0.995 347 E CA -0.076 56.303 56.400 -0.036 0.000 1.396 347 E CB 0.351 30.025 29.700 -0.042 0.000 1.310 347 E HN -0.086 nan 8.360 nan 0.000 0.613 348 K N 0.622 120.972 120.400 -0.083 0.000 2.305 348 K HA 0.018 4.338 4.320 -0.000 0.000 0.199 348 K C 0.107 176.648 176.600 -0.099 0.000 1.047 348 K CA 0.850 57.074 56.287 -0.105 0.000 0.976 348 K CB 0.222 32.627 32.500 -0.159 0.000 0.765 348 K HN 0.059 nan 8.250 nan 0.000 0.474 349 D N -0.024 120.341 120.400 -0.058 0.000 3.100 349 D HA 0.008 4.648 4.640 -0.000 0.000 0.350 349 D C 0.699 177.082 176.300 0.138 0.000 1.310 349 D CA 0.075 54.098 54.000 0.038 0.000 0.741 349 D CB 0.237 41.096 40.800 0.099 0.000 1.248 349 D HN 0.046 nan 8.370 nan 0.000 0.527 350 T N -1.743 112.857 114.554 0.077 0.000 2.849 350 T HA -0.199 4.151 4.350 -0.000 0.000 0.270 350 T C 1.935 176.694 174.700 0.098 0.000 1.066 350 T CA 0.575 62.728 62.100 0.089 0.000 1.130 350 T CB -0.173 68.723 68.868 0.046 0.000 0.864 350 T HN 0.246 nan 8.240 nan 0.000 0.481 351 I N 1.034 121.653 120.570 0.082 0.000 2.567 351 I HA 0.075 4.245 4.170 -0.000 0.000 0.257 351 I C 2.051 178.212 176.117 0.074 0.000 1.184 351 I CA 0.989 62.326 61.300 0.061 0.000 1.451 351 I CB -0.219 37.805 38.000 0.040 0.000 1.089 351 I HN 0.118 nan 8.210 nan 0.000 0.441 352 R N -0.029 120.553 120.500 0.137 0.000 2.609 352 R HA 0.092 4.432 4.340 -0.000 0.000 0.326 352 R C 1.806 178.234 176.300 0.213 0.000 1.090 352 R CA 0.017 56.189 56.100 0.119 0.000 1.072 352 R CB 0.077 30.416 30.300 0.065 0.000 1.330 352 R HN 0.394 nan 8.270 nan 0.000 0.572 353 K N 0.413 120.942 120.400 0.215 0.000 2.074 353 K HA -0.175 4.145 4.320 -0.000 0.000 0.209 353 K C 1.108 177.808 176.600 0.166 0.000 1.048 353 K CA 1.321 57.742 56.287 0.223 0.000 0.926 353 K CB 0.074 32.657 32.500 0.138 0.000 0.713 353 K HN -0.021 nan 8.250 nan 0.000 0.444 354 E N 0.338 120.601 120.200 0.104 0.000 2.110 354 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 354 E C 1.905 178.550 176.600 0.075 0.000 0.988 354 E CA 1.137 57.582 56.400 0.075 0.000 0.804 354 E CB -0.386 29.339 29.700 0.041 0.000 0.745 354 E HN 0.531 nan 8.360 nan 0.000 0.458 355 Y N -0.377 119.859 120.300 -0.107 0.000 2.163 355 Y HA -0.206 4.344 4.550 -0.000 0.000 0.288 355 Y C 2.019 177.803 175.900 -0.192 0.000 1.136 355 Y CA 1.633 59.598 58.100 -0.226 0.000 1.147 355 Y CB -0.663 37.504 38.460 -0.488 0.000 0.987 355 Y HN 0.008 nan 8.280 nan 0.000 0.509 356 W N 0.219 121.532 121.300 0.022 0.000 2.402 356 W HA -0.099 4.561 4.660 -0.000 0.000 0.286 356 W C 2.497 178.959 176.519 -0.095 0.000 1.221 356 W CA 0.980 58.274 57.345 -0.085 0.000 1.257 356 W CB -0.176 29.298 29.460 0.024 0.000 1.120 356 W HN -0.110 nan 8.180 nan 0.000 0.551 357 R N -0.850 119.739 120.500 0.149 0.000 2.090 357 R HA -0.168 4.172 4.340 -0.000 0.000 0.228 357 R C 2.081 178.398 176.300 0.029 0.000 1.110 357 R CA 1.566 57.717 56.100 0.086 0.000 0.973 357 R CB -0.905 29.445 30.300 0.084 0.000 0.869 357 R HN 0.289 nan 8.270 nan 0.000 0.440 358 Y N 0.710 120.942 120.300 -0.114 0.000 2.145 358 Y HA -0.187 4.363 4.550 -0.000 0.000 0.286 358 Y C 1.683 177.478 175.900 -0.174 0.000 1.145 358 Y CA 1.327 59.339 58.100 -0.146 0.000 1.148 358 Y CB -0.099 38.249 38.460 -0.187 0.000 0.981 358 Y HN -0.084 nan 8.280 nan 0.000 0.507 359 I N 0.691 121.006 120.570 -0.425 0.000 2.208 359 I HA -0.236 3.934 4.170 -0.000 0.000 0.245 359 I C 2.666 178.647 176.117 -0.227 0.000 1.097 359 I CA 1.613 62.664 61.300 -0.415 0.000 1.363 359 I CB -2.014 35.832 38.000 -0.256 0.000 1.051 359 I HN 0.452 nan 8.210 nan 0.000 0.413 360 G N 0.786 109.524 108.800 -0.104 0.000 2.418 360 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.217 360 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.217 360 G C 1.892 176.732 174.900 -0.100 0.000 1.158 360 G CA 0.337 45.404 45.100 -0.054 0.000 0.771 360 G HN 0.328 nan 8.290 nan 0.000 0.545 361 R N 0.431 120.843 120.500 -0.146 0.000 2.092 361 R HA 0.002 4.341 4.340 -0.000 0.000 0.231 361 R C 2.999 179.175 176.300 -0.206 0.000 1.119 361 R CA 1.297 57.311 56.100 -0.143 0.000 0.970 361 R CB -0.350 29.884 30.300 -0.111 0.000 0.864 361 R HN 0.319 nan 8.270 nan 0.000 0.440 362 S N 1.578 117.058 115.700 -0.366 0.000 2.356 362 S HA -0.108 4.361 4.470 -0.000 0.000 0.223 362 S C 2.047 176.526 174.600 -0.203 0.000 1.032 362 S CA 1.090 59.076 58.200 -0.357 0.000 1.005 362 S CB -0.275 62.595 63.200 -0.550 0.000 0.867 362 S HN 0.201 nan 8.310 nan 0.000 0.449 363 L N 1.271 122.417 121.223 -0.128 0.000 2.042 363 L HA -0.219 4.121 4.340 -0.000 0.000 0.210 363 L C 2.769 179.635 176.870 -0.005 0.000 1.076 363 L CA 1.409 56.262 54.840 0.021 0.000 0.749 363 L CB -0.574 41.518 42.059 0.055 0.000 0.893 363 L HN 0.382 nan 8.230 nan 0.000 0.432 364 Q N -0.666 119.103 119.800 -0.051 0.000 2.172 364 Q HA -0.146 4.194 4.340 -0.000 0.000 0.200 364 Q C 2.394 178.345 176.000 -0.082 0.000 0.964 364 Q CA 1.652 57.427 55.803 -0.047 0.000 0.855 364 Q CB -0.048 28.663 28.738 -0.045 0.000 0.918 364 Q HN 0.609 nan 8.270 nan 0.000 0.444 365 S N 0.220 115.849 115.700 -0.118 0.000 2.461 365 S HA -0.030 4.440 4.470 -0.000 0.000 0.228 365 S C 1.583 176.076 174.600 -0.179 0.000 1.005 365 S CA 0.592 58.719 58.200 -0.123 0.000 0.942 365 S CB 0.102 63.233 63.200 -0.115 0.000 0.776 365 S HN 0.215 nan 8.310 nan 0.000 0.514 366 K N -0.243 119.976 120.400 -0.302 0.000 2.335 366 K HA 0.200 4.520 4.320 -0.000 0.000 0.195 366 K C 0.861 177.039 176.600 -0.703 0.000 1.058 366 K CA 0.577 56.531 56.287 -0.555 0.000 0.988 366 K CB 0.132 32.133 32.500 -0.831 0.000 0.880 366 K HN 0.499 nan 8.250 nan 0.000 0.513 367 H N -1.269 117.781 119.070 -0.035 0.000 3.230 367 H HA 0.271 4.826 4.556 -0.000 0.000 0.259 367 H C 1.086 176.396 175.328 -0.031 0.000 1.195 367 H CA -0.153 55.877 56.048 -0.030 0.000 1.112 367 H CB 0.934 30.678 29.762 -0.029 0.000 1.638 367 H HN -0.058 nan 8.280 nan 0.000 0.624 368 S N 0.666 116.384 115.700 0.031 0.000 2.419 368 S HA -0.083 4.387 4.470 -0.000 0.000 0.233 368 S C 0.602 175.207 174.600 0.008 0.000 1.016 368 S CA 1.062 59.270 58.200 0.013 0.000 0.974 368 S CB 0.108 63.301 63.200 -0.011 0.000 0.786 368 S HN 0.540 nan 8.310 nan 0.000 0.492 369 T N 0.000 114.556 114.554 0.004 0.000 3.816 369 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 369 T CA 0.000 62.101 62.100 0.002 0.000 1.349 369 T CB 0.000 68.874 68.868 0.011 0.000 0.612 369 T HN 0.000 nan 8.240 nan 0.000 0.658