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 2f0y_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 SKHS 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 0.000 175.830 175.800 0.050 0.000 0.967 55 F CA 0.000 58.035 58.000 0.059 0.000 1.383 55 F CB 0.000 39.020 39.000 0.033 0.000 1.145 56 V N 3.094 123.045 119.914 0.062 0.000 2.432 56 V HA 0.343 4.464 4.120 0.001 0.000 0.275 56 V C 0.349 176.528 176.094 0.142 0.000 1.043 56 V CA -0.415 61.891 62.300 0.009 0.000 0.925 56 V CB 0.970 32.841 31.823 0.080 0.000 0.985 56 V HN 0.368 nan 8.190 nan 0.000 0.466 57 S N 5.490 121.196 115.700 0.011 0.000 2.558 57 S HA 0.085 4.556 4.470 0.001 0.000 0.293 57 S C 1.100 175.589 174.600 -0.186 0.000 1.292 57 S CA -0.527 57.642 58.200 -0.052 0.000 1.063 57 S CB 0.327 63.487 63.200 -0.065 0.000 0.831 57 S HN 0.574 nan 8.310 nan 0.000 0.499 58 L N 1.471 122.457 121.223 -0.394 0.000 2.357 58 L HA -0.155 4.186 4.340 0.001 0.000 0.220 58 L C 0.852 177.431 176.870 -0.484 0.000 1.123 58 L CA 1.755 56.145 54.840 -0.751 0.000 0.782 58 L CB -1.177 40.626 42.059 -0.427 0.000 0.910 58 L HN 0.742 nan 8.230 nan 0.000 0.442 59 D N -2.084 118.176 120.400 -0.233 0.000 2.441 59 D HA 0.014 4.655 4.640 0.001 0.000 0.210 59 D C 1.111 177.381 176.300 -0.050 0.000 1.102 59 D CA 0.090 54.020 54.000 -0.115 0.000 0.840 59 D CB 0.294 41.050 40.800 -0.074 0.000 0.990 59 D HN 0.049 nan 8.370 nan 0.000 0.505 60 S N 2.332 118.014 115.700 -0.030 0.000 2.549 60 S HA 0.082 4.552 4.470 0.001 0.000 0.283 60 S C -0.936 173.703 174.600 0.066 0.000 1.320 60 S CA -0.981 57.233 58.200 0.024 0.000 1.058 60 S CB 1.384 64.610 63.200 0.043 0.000 0.882 60 S HN -0.119 nan 8.310 nan 0.000 0.498 61 P HA -0.122 nan 4.420 nan 0.000 0.216 61 P C 0.906 178.242 177.300 0.061 0.000 1.153 61 P CA 1.399 64.527 63.100 0.046 0.000 0.858 61 P CB -0.346 31.369 31.700 0.025 0.000 0.789 62 S N -2.293 113.439 115.700 0.053 0.000 2.763 62 S HA 0.039 4.509 4.470 0.001 0.000 0.237 62 S C 0.307 174.931 174.600 0.040 0.000 0.966 62 S CA -0.875 57.345 58.200 0.034 0.000 1.017 62 S CB -1.520 61.687 63.200 0.012 0.000 0.780 62 S HN 0.060 nan 8.310 nan 0.000 0.476 63 Y N 1.892 122.174 120.300 -0.030 0.000 2.425 63 Y HA 0.456 5.007 4.550 0.001 0.000 0.331 63 Y C -0.400 175.472 175.900 -0.046 0.000 1.157 63 Y CA -0.529 57.546 58.100 -0.042 0.000 1.372 63 Y CB 0.640 39.081 38.460 -0.032 0.000 1.253 63 Y HN 0.116 nan 8.280 nan 0.000 0.536 64 V N 7.551 126.930 119.914 -0.891 0.000 2.540 64 V HA 0.273 4.393 4.120 0.001 0.000 0.302 64 V C -0.046 175.525 176.094 -0.871 0.000 1.035 64 V CA -1.332 60.580 62.300 -0.647 0.000 0.873 64 V CB 1.538 33.136 31.823 -0.374 0.000 0.992 64 V HN 0.728 nan 8.190 nan 0.000 0.428 65 L N 2.793 123.747 121.223 -0.448 0.000 2.489 65 L HA 0.026 4.367 4.340 0.001 0.000 0.285 65 L C 1.116 177.765 176.870 -0.369 0.000 1.259 65 L CA 0.307 54.996 54.840 -0.252 0.000 0.828 65 L CB -0.007 42.019 42.059 -0.054 0.000 1.094 65 L HN 0.668 nan 8.230 nan 0.000 0.524 66 Y N 0.483 120.501 120.300 -0.470 0.000 2.373 66 Y HA -0.124 4.427 4.550 0.001 0.000 0.293 66 Y C 2.501 177.979 175.900 -0.703 0.000 1.129 66 Y CA 1.055 58.654 58.100 -0.836 0.000 1.226 66 Y CB -0.239 37.322 38.460 -1.498 0.000 1.000 66 Y HN 0.514 nan 8.280 nan 0.000 0.549 67 R N -0.285 120.108 120.500 -0.177 0.000 2.090 67 R HA -0.093 4.247 4.340 0.001 0.000 0.228 67 R C 0.434 176.757 176.300 0.039 0.000 1.110 67 R CA 1.708 57.878 56.100 0.117 0.000 0.973 67 R CB -0.625 29.811 30.300 0.227 0.000 0.869 67 R HN 0.172 nan 8.270 nan 0.000 0.440 68 D N 1.264 121.639 120.400 -0.042 0.000 2.332 68 D HA 0.039 4.680 4.640 0.001 0.000 0.244 68 D C -0.103 176.155 176.300 -0.069 0.000 1.136 68 D CA 0.437 54.409 54.000 -0.046 0.000 0.884 68 D CB 0.063 40.821 40.800 -0.070 0.000 0.906 68 D HN 0.248 nan 8.370 nan 0.000 0.520 69 R N 0.098 120.558 120.500 -0.068 0.000 2.393 69 R HA 0.547 4.887 4.340 0.001 0.000 0.310 69 R C 0.937 177.274 176.300 0.062 0.000 0.968 69 R CA -0.488 55.593 56.100 -0.032 0.000 0.867 69 R CB 1.774 32.038 30.300 -0.060 0.000 1.124 69 R HN -0.125 nan 8.270 nan 0.000 0.450 70 A N 3.349 126.184 122.820 0.025 0.000 1.836 70 A HA -0.222 4.099 4.320 0.001 0.000 0.215 70 A C 1.629 179.226 177.584 0.022 0.000 1.214 70 A CA 1.698 53.745 52.037 0.018 0.000 0.636 70 A CB -0.496 18.494 19.000 -0.017 0.000 0.847 70 A HN 0.887 nan 8.150 nan 0.000 0.451 71 E N -0.893 119.282 120.200 -0.042 0.000 2.483 71 E HA -0.234 4.116 4.350 0.001 0.000 0.205 71 E C 0.636 177.092 176.600 -0.240 0.000 1.075 71 E CA 1.131 57.435 56.400 -0.159 0.000 0.889 71 E CB -0.614 28.930 29.700 -0.259 0.000 0.816 71 E HN 0.845 nan 8.360 nan 0.000 0.567 72 W N -0.407 120.889 121.300 -0.007 0.000 2.818 72 W HA 0.560 5.221 4.660 0.001 0.000 0.403 72 W C 1.863 178.459 176.519 0.128 0.000 0.991 72 W CA 0.057 57.442 57.345 0.067 0.000 1.925 72 W CB 0.628 30.096 29.460 0.013 0.000 1.166 72 W HN 0.148 nan 8.180 nan 0.000 0.605 73 A N 0.581 123.534 122.820 0.222 0.000 1.968 73 A HA -0.178 4.143 4.320 0.001 0.000 0.217 73 A C 1.841 179.506 177.584 0.135 0.000 1.169 73 A CA 1.932 54.072 52.037 0.171 0.000 0.638 73 A CB -0.494 18.561 19.000 0.092 0.000 0.812 73 A HN 0.297 nan 8.150 nan 0.000 0.446 74 D N -0.230 120.225 120.400 0.091 0.000 2.348 74 D HA -0.043 4.598 4.640 0.001 0.000 0.216 74 D C 0.368 176.715 176.300 0.078 0.000 0.970 74 D CA 0.403 54.436 54.000 0.055 0.000 0.889 74 D CB -0.235 40.569 40.800 0.007 0.000 0.912 74 D HN 0.296 nan 8.370 nan 0.000 0.524 75 I N 1.416 122.081 120.570 0.159 0.000 2.378 75 I HA 0.273 4.443 4.170 0.001 0.000 0.291 75 I C -0.237 175.945 176.117 0.108 0.000 0.992 75 I CA -1.070 60.326 61.300 0.160 0.000 1.154 75 I CB 1.312 39.486 38.000 0.290 0.000 1.315 75 I HN -0.289 nan 8.210 nan 0.000 0.448 76 D N 7.838 128.235 120.400 -0.005 0.000 2.304 76 D HA 0.342 4.982 4.640 0.001 0.000 0.250 76 D C -2.247 173.899 176.300 -0.257 0.000 1.107 76 D CA -1.122 52.819 54.000 -0.098 0.000 0.885 76 D CB 1.060 41.820 40.800 -0.066 0.000 1.192 76 D HN 0.213 nan 8.370 nan 0.000 0.436 77 P HA 0.074 nan 4.420 nan 0.000 0.271 77 P C -0.675 176.444 177.300 -0.301 0.000 1.220 77 P CA -0.252 62.483 63.100 -0.609 0.000 0.768 77 P CB 0.693 32.018 31.700 -0.626 0.000 0.848 78 V N 7.291 127.052 119.914 -0.256 0.000 2.350 78 V HA 0.270 4.391 4.120 0.001 0.000 0.276 78 V C -1.968 174.057 176.094 -0.115 0.000 1.028 78 V CA -1.857 60.352 62.300 -0.153 0.000 0.860 78 V CB 1.171 32.911 31.823 -0.137 0.000 0.990 78 V HN 0.521 nan 8.190 nan 0.000 0.453 79 P HA 0.172 nan 4.420 nan 0.000 0.274 79 P C -0.755 176.527 177.300 -0.029 0.000 1.237 79 P CA -0.395 62.678 63.100 -0.045 0.000 0.793 79 P CB 0.528 32.212 31.700 -0.027 0.000 0.977 80 Q N 1.761 121.554 119.800 -0.011 0.000 2.267 80 Q HA 0.162 4.503 4.340 0.001 0.000 0.255 80 Q C -0.255 175.759 176.000 0.023 0.000 0.923 80 Q CA -0.500 55.306 55.803 0.006 0.000 0.925 80 Q CB 0.194 28.940 28.738 0.013 0.000 1.195 80 Q HN 0.196 nan 8.270 nan 0.000 0.417 81 N N 3.774 122.486 118.700 0.019 0.000 2.663 81 N HA 0.031 4.772 4.740 0.001 0.000 0.250 81 N C -0.951 174.579 175.510 0.032 0.000 1.129 81 N CA 0.016 53.079 53.050 0.021 0.000 0.995 81 N CB 0.572 39.066 38.487 0.012 0.000 1.324 81 N HN 0.541 nan 8.380 nan 0.000 0.512 82 D N 2.058 122.483 120.400 0.040 0.000 2.349 82 D HA 0.205 4.846 4.640 0.001 0.000 0.214 82 D C 0.755 177.072 176.300 0.028 0.000 1.063 82 D CA 0.495 54.521 54.000 0.042 0.000 0.847 82 D CB -0.018 40.817 40.800 0.058 0.000 0.933 82 D HN 0.705 nan 8.370 nan 0.000 0.513 83 G N 2.195 111.008 108.800 0.023 0.000 2.758 83 G HA2 -0.200 3.760 3.960 0.001 0.000 0.686 83 G HA3 -0.200 3.760 3.960 0.001 0.000 0.686 83 G C -1.383 173.526 174.900 0.014 0.000 1.389 83 G CA -0.446 44.664 45.100 0.017 0.000 0.845 83 G HN -0.061 nan 8.290 nan 0.000 0.572 84 P HA -0.173 nan 4.420 nan 0.000 0.214 84 P C 0.558 177.863 177.300 0.008 0.000 1.164 84 P CA 2.191 65.296 63.100 0.009 0.000 0.942 84 P CB -0.308 31.396 31.700 0.007 0.000 0.791 85 N N -0.027 118.677 118.700 0.006 0.000 2.706 85 N HA 0.418 5.159 4.740 0.001 0.000 0.240 85 N C -2.719 172.793 175.510 0.003 0.000 1.039 85 N CA -2.064 50.988 53.050 0.004 0.000 0.888 85 N CB -0.381 38.107 38.487 0.002 0.000 1.128 85 N HN 0.084 nan 8.380 nan 0.000 0.512 86 P HA 0.026 nan 4.420 nan 0.000 0.271 86 P C -0.386 176.911 177.300 -0.005 0.000 1.228 86 P CA -0.426 62.676 63.100 0.003 0.000 0.797 86 P CB 0.465 32.167 31.700 0.004 0.000 0.914 87 V N -2.913 116.996 119.914 -0.007 0.000 2.925 87 V HA 0.480 4.600 4.120 0.001 0.000 0.311 87 V C 0.228 176.308 176.094 -0.023 0.000 1.104 87 V CA -0.859 61.433 62.300 -0.014 0.000 0.954 87 V CB 1.561 33.379 31.823 -0.007 0.000 1.022 87 V HN 0.686 nan 8.190 nan 0.000 0.427 88 V N -0.493 119.400 119.914 -0.034 0.000 5.257 88 V HA -0.240 3.881 4.120 0.001 0.000 0.265 88 V C 0.319 176.369 176.094 -0.073 0.000 0.646 88 V CA 1.752 64.022 62.300 -0.051 0.000 0.650 88 V CB -2.319 29.482 31.823 -0.037 0.000 0.424 88 V HN 1.719 nan 8.190 nan 0.000 0.862 89 Q N 1.142 120.893 119.800 -0.083 0.000 2.337 89 Q HA 0.614 4.954 4.340 0.001 0.000 0.255 89 Q C 0.089 175.952 176.000 -0.229 0.000 0.997 89 Q CA -0.887 54.847 55.803 -0.115 0.000 0.925 89 Q CB 0.929 29.630 28.738 -0.063 0.000 1.212 89 Q HN 0.847 nan 8.270 nan 0.000 0.436 90 I N 4.328 124.651 120.570 -0.412 0.000 2.556 90 I HA 0.020 4.191 4.170 0.001 0.000 0.284 90 I C 0.312 175.977 176.117 -0.752 0.000 1.114 90 I CA -0.446 60.485 61.300 -0.615 0.000 1.418 90 I CB 0.596 38.096 38.000 -0.834 0.000 1.394 90 I HN 0.589 nan 8.210 nan 0.000 0.552 91 I N 7.864 128.172 120.570 -0.437 0.000 2.352 91 I HA 0.054 4.224 4.170 0.001 0.000 0.303 91 I C 0.048 176.004 176.117 -0.268 0.000 1.194 91 I CA -0.152 60.986 61.300 -0.269 0.000 1.518 91 I CB -1.630 36.284 38.000 -0.143 0.000 1.489 91 I HN 0.377 nan 8.210 nan 0.000 0.702 92 Y N 2.877 123.110 120.300 -0.112 0.000 2.578 92 Y HA 0.077 4.627 4.550 0.001 0.000 0.339 92 Y C 1.631 177.507 175.900 -0.040 0.000 1.231 92 Y CA -0.112 57.890 58.100 -0.163 0.000 1.461 92 Y CB 0.302 38.749 38.460 -0.021 0.000 1.323 92 Y HN 0.577 nan 8.280 nan 0.000 0.590 93 S N 0.109 115.886 115.700 0.128 0.000 2.608 93 S HA -0.003 4.467 4.470 0.001 0.000 0.261 93 S C 0.790 175.521 174.600 0.218 0.000 1.314 93 S CA -0.260 58.023 58.200 0.138 0.000 0.992 93 S CB 0.956 64.226 63.200 0.117 0.000 0.935 93 S HN 0.805 nan 8.310 nan 0.000 0.564 94 D N 0.612 121.111 120.400 0.165 0.000 2.097 94 D HA -0.123 4.518 4.640 0.001 0.000 0.195 94 D C 1.893 178.309 176.300 0.193 0.000 0.989 94 D CA 1.550 55.648 54.000 0.163 0.000 0.827 94 D CB -0.172 40.700 40.800 0.120 0.000 0.966 94 D HN 0.724 nan 8.370 nan 0.000 0.456 95 K N -1.267 119.254 120.400 0.200 0.000 2.152 95 K HA -0.150 4.170 4.320 0.001 0.000 0.206 95 K C 1.921 178.656 176.600 0.226 0.000 1.048 95 K CA 0.889 57.308 56.287 0.219 0.000 0.933 95 K CB -0.287 32.324 32.500 0.186 0.000 0.721 95 K HN 0.169 nan 8.250 nan 0.000 0.447 96 F N 1.018 121.032 119.950 0.107 0.000 2.053 96 F HA -0.068 4.459 4.527 0.001 0.000 0.292 96 F C 2.478 178.333 175.800 0.092 0.000 1.125 96 F CA 1.475 59.542 58.000 0.112 0.000 1.193 96 F CB -0.253 38.819 39.000 0.120 0.000 0.996 96 F HN -0.119 nan 8.300 nan 0.000 0.470 97 R N 0.357 121.074 120.500 0.361 0.000 2.139 97 R HA -0.247 4.094 4.340 0.001 0.000 0.243 97 R C 1.877 178.225 176.300 0.080 0.000 1.145 97 R CA 2.147 58.335 56.100 0.146 0.000 0.976 97 R CB -0.785 29.616 30.300 0.167 0.000 0.866 97 R HN 0.473 nan 8.270 nan 0.000 0.449 98 D N -0.441 120.027 120.400 0.113 0.000 2.081 98 D HA -0.149 4.491 4.640 0.001 0.000 0.194 98 D C 1.895 178.219 176.300 0.039 0.000 0.986 98 D CA 2.155 56.230 54.000 0.125 0.000 0.837 98 D CB -0.057 40.831 40.800 0.146 0.000 0.985 98 D HN 0.065 nan 8.370 nan 0.000 0.448 99 V N -0.271 119.576 119.914 -0.113 0.000 2.324 99 V HA -0.279 3.841 4.120 0.001 0.000 0.250 99 V C 2.261 178.092 176.094 -0.439 0.000 1.060 99 V CA 1.848 63.886 62.300 -0.437 0.000 1.042 99 V CB -0.980 30.575 31.823 -0.447 0.000 0.650 99 V HN 0.316 nan 8.190 nan 0.000 0.450 100 Y N 0.190 120.291 120.300 -0.332 0.000 2.314 100 Y HA -0.106 4.444 4.550 0.001 0.000 0.293 100 Y C 2.442 178.260 175.900 -0.136 0.000 1.129 100 Y CA 1.363 59.309 58.100 -0.256 0.000 1.201 100 Y CB -0.248 37.983 38.460 -0.382 0.000 0.999 100 Y HN 0.270 nan 8.280 nan 0.000 0.541 101 D N -1.257 119.134 120.400 -0.015 0.000 2.219 101 D HA -0.180 4.461 4.640 0.001 0.000 0.205 101 D C 1.512 177.699 176.300 -0.189 0.000 0.970 101 D CA 1.364 55.314 54.000 -0.083 0.000 0.851 101 D CB -0.251 40.499 40.800 -0.084 0.000 0.943 101 D HN 0.371 nan 8.370 nan 0.000 0.488 102 Y N -0.931 119.226 120.300 -0.238 0.000 2.420 102 Y HA -0.011 4.540 4.550 0.001 0.000 0.292 102 Y C 1.940 177.668 175.900 -0.287 0.000 1.119 102 Y CA 0.223 58.137 58.100 -0.310 0.000 1.229 102 Y CB -0.141 37.957 38.460 -0.603 0.000 1.026 102 Y HN -0.091 nan 8.280 nan 0.000 0.554 103 F N 0.869 120.636 119.950 -0.304 0.000 2.128 103 F HA -0.092 4.436 4.527 0.001 0.000 0.295 103 F C 2.147 177.794 175.800 -0.255 0.000 1.100 103 F CA 1.391 59.192 58.000 -0.331 0.000 1.260 103 F CB -0.318 38.380 39.000 -0.503 0.000 1.009 103 F HN -0.242 nan 8.300 nan 0.000 0.476 104 R N 0.079 120.468 120.500 -0.186 0.000 2.316 104 R HA -0.160 4.181 4.340 0.001 0.000 0.232 104 R C 2.027 178.150 176.300 -0.295 0.000 1.137 104 R CA 0.753 56.720 56.100 -0.221 0.000 1.012 104 R CB -0.529 29.722 30.300 -0.080 0.000 0.859 104 R HN 0.448 nan 8.270 nan 0.000 0.474 105 A N 0.357 123.000 122.820 -0.295 0.000 1.864 105 A HA -0.053 4.268 4.320 0.001 0.000 0.213 105 A C 2.152 179.589 177.584 -0.245 0.000 1.266 105 A CA 0.796 52.700 52.037 -0.221 0.000 0.612 105 A CB -0.757 18.148 19.000 -0.158 0.000 0.940 105 A HN 0.179 nan 8.150 nan 0.000 0.463 106 V N -1.457 118.321 119.914 -0.226 0.000 2.794 106 V HA -0.188 3.932 4.120 0.001 0.000 0.260 106 V C 2.100 177.894 176.094 -0.501 0.000 1.103 106 V CA 2.273 64.451 62.300 -0.204 0.000 1.125 106 V CB -0.863 30.951 31.823 -0.016 0.000 0.702 106 V HN 0.378 nan 8.190 nan 0.000 0.494 107 L N 0.070 120.801 121.223 -0.821 0.000 2.145 107 L HA 0.104 4.445 4.340 0.001 0.000 0.201 107 L C 2.638 179.238 176.870 -0.449 0.000 1.075 107 L CA 2.100 56.370 54.840 -0.950 0.000 0.773 107 L CB -0.676 40.650 42.059 -1.223 0.000 0.936 107 L HN 0.384 nan 8.230 nan 0.000 0.451 108 Q N -0.800 118.793 119.800 -0.345 0.000 2.368 108 Q HA -0.192 4.148 4.340 0.001 0.000 0.210 108 Q C 1.989 177.910 176.000 -0.131 0.000 0.982 108 Q CA 1.387 57.076 55.803 -0.189 0.000 0.884 108 Q CB 0.112 28.755 28.738 -0.157 0.000 0.933 108 Q HN 0.452 nan 8.270 nan 0.000 0.460 109 R N -0.798 119.617 120.500 -0.141 0.000 2.195 109 R HA 0.008 4.349 4.340 0.001 0.000 0.197 109 R C 0.050 176.323 176.300 -0.046 0.000 0.990 109 R CA 0.732 56.788 56.100 -0.074 0.000 1.048 109 R CB 0.658 30.924 30.300 -0.056 0.000 0.997 109 R HN 0.149 nan 8.270 nan 0.000 0.502 110 D N 1.462 121.817 120.400 -0.075 0.000 2.914 110 D HA -0.165 4.476 4.640 0.001 0.000 0.226 110 D C -0.657 175.709 176.300 0.110 0.000 1.112 110 D CA 0.468 54.489 54.000 0.035 0.000 0.778 110 D CB -1.220 39.618 40.800 0.063 0.000 1.095 110 D HN 0.330 nan 8.370 nan 0.000 0.436 111 E N 0.971 121.217 120.200 0.076 0.000 1.833 111 E HA -0.028 4.323 4.350 0.001 0.000 0.258 111 E C 0.274 177.003 176.600 0.215 0.000 1.257 111 E CA -0.110 56.352 56.400 0.103 0.000 1.003 111 E CB 0.119 29.859 29.700 0.068 0.000 1.068 111 E HN 0.224 nan 8.360 nan 0.000 0.422 112 R N 2.744 123.346 120.500 0.170 0.000 4.559 112 R HA 0.029 4.370 4.340 0.001 0.000 0.177 112 R C 0.023 176.362 176.300 0.066 0.000 1.875 112 R CA -0.023 56.154 56.100 0.128 0.000 1.509 112 R CB -0.376 29.958 30.300 0.056 0.000 1.395 112 R HN 0.331 nan 8.270 nan 0.000 0.830 113 S N -1.014 114.749 115.700 0.104 0.000 2.651 113 S HA 0.120 4.590 4.470 0.001 0.000 0.291 113 S C 1.036 175.677 174.600 0.069 0.000 1.141 113 S CA -0.988 57.240 58.200 0.047 0.000 1.027 113 S CB 2.189 65.399 63.200 0.017 0.000 1.043 113 S HN 0.354 nan 8.310 nan 0.000 0.530 114 E N 1.659 121.867 120.200 0.014 0.000 2.153 114 E HA -0.213 4.137 4.350 0.001 0.000 0.194 114 E C 1.980 178.667 176.600 0.146 0.000 0.988 114 E CA 1.778 58.196 56.400 0.031 0.000 0.811 114 E CB -0.253 29.422 29.700 -0.041 0.000 0.746 114 E HN 0.805 nan 8.360 nan 0.000 0.466 115 R N 0.071 120.614 120.500 0.072 0.000 2.090 115 R HA 0.132 4.472 4.340 0.001 0.000 0.228 115 R C 2.324 178.823 176.300 0.333 0.000 1.110 115 R CA 1.218 57.381 56.100 0.104 0.000 0.973 115 R CB -0.656 29.515 30.300 -0.215 0.000 0.869 115 R HN 0.137 nan 8.270 nan 0.000 0.440 116 A N 0.796 123.817 122.820 0.336 0.000 2.121 116 A HA -0.076 4.245 4.320 0.001 0.000 0.218 116 A C 1.870 179.709 177.584 0.424 0.000 1.154 116 A CA 0.713 53.039 52.037 0.482 0.000 0.679 116 A CB -0.628 18.671 19.000 0.498 0.000 0.795 116 A HN 0.510 nan 8.150 nan 0.000 0.458 117 F N 0.518 120.566 119.950 0.163 0.000 2.206 117 F HA -0.018 4.510 4.527 0.001 0.000 0.298 117 F C 1.995 177.829 175.800 0.056 0.000 1.090 117 F CA 1.719 59.753 58.000 0.057 0.000 1.323 117 F CB 0.002 39.002 39.000 -0.001 0.000 1.028 117 F HN 0.076 nan 8.300 nan 0.000 0.492 118 K N -0.117 120.382 120.400 0.165 0.000 2.167 118 K HA -0.074 4.247 4.320 0.001 0.000 0.203 118 K C 1.910 178.538 176.600 0.046 0.000 1.052 118 K CA 1.031 57.354 56.287 0.059 0.000 0.956 118 K CB -0.430 32.230 32.500 0.267 0.000 0.735 118 K HN 0.268 nan 8.250 nan 0.000 0.451 119 L N 1.839 123.170 121.223 0.179 0.000 2.191 119 L HA -0.146 4.195 4.340 0.001 0.000 0.212 119 L C 2.238 179.019 176.870 -0.148 0.000 1.103 119 L CA 1.941 56.811 54.840 0.049 0.000 0.769 119 L CB -0.909 41.198 42.059 0.080 0.000 0.908 119 L HN 0.250 nan 8.230 nan 0.000 0.438 120 T N -2.618 111.848 114.554 -0.146 0.000 2.777 120 T HA -0.257 4.094 4.350 0.001 0.000 0.266 120 T C 2.070 176.495 174.700 -0.458 0.000 1.040 120 T CA 1.224 63.136 62.100 -0.312 0.000 1.141 120 T CB -0.561 68.137 68.868 -0.283 0.000 0.868 120 T HN 0.502 nan 8.240 nan 0.000 0.444 121 R N 1.472 121.697 120.500 -0.457 0.000 2.096 121 R HA -0.179 4.162 4.340 0.001 0.000 0.240 121 R C 1.881 178.018 176.300 -0.272 0.000 1.139 121 R CA 2.285 58.139 56.100 -0.410 0.000 0.952 121 R CB -0.647 29.395 30.300 -0.429 0.000 0.854 121 R HN 0.335 nan 8.270 nan 0.000 0.436 122 D N 0.321 120.582 120.400 -0.231 0.000 2.117 122 D HA -0.114 4.527 4.640 0.001 0.000 0.197 122 D C 1.800 177.911 176.300 -0.316 0.000 0.987 122 D CA 1.582 55.462 54.000 -0.200 0.000 0.829 122 D CB -0.294 40.450 40.800 -0.093 0.000 0.961 122 D HN 0.461 nan 8.370 nan 0.000 0.460 123 A N 0.617 123.137 122.820 -0.500 0.000 1.930 123 A HA -0.106 4.214 4.320 0.001 0.000 0.217 123 A C 2.335 179.673 177.584 -0.411 0.000 1.175 123 A CA 0.781 52.384 52.037 -0.723 0.000 0.627 123 A CB -0.644 17.646 19.000 -1.183 0.000 0.815 123 A HN 0.198 nan 8.150 nan 0.000 0.443 124 I N -0.602 119.697 120.570 -0.452 0.000 2.493 124 I HA -0.198 3.972 4.170 0.001 0.000 0.254 124 I C 2.447 178.459 176.117 -0.175 0.000 1.160 124 I CA 1.585 62.632 61.300 -0.422 0.000 1.445 124 I CB -0.160 37.414 38.000 -0.709 0.000 1.086 124 I HN 0.494 nan 8.210 nan 0.000 0.433 125 E N 1.701 121.815 120.200 -0.142 0.000 2.046 125 E HA -0.166 4.184 4.350 0.001 0.000 0.190 125 E C 2.142 178.738 176.600 -0.007 0.000 0.982 125 E CA 1.352 57.717 56.400 -0.059 0.000 0.800 125 E CB -0.267 29.390 29.700 -0.073 0.000 0.756 125 E HN 0.401 nan 8.360 nan 0.000 0.449 126 L N -0.170 121.047 121.223 -0.010 0.000 2.201 126 L HA -0.027 4.314 4.340 0.001 0.000 0.212 126 L C 0.688 177.703 176.870 0.241 0.000 1.105 126 L CA 0.793 55.703 54.840 0.117 0.000 0.775 126 L CB -0.143 41.915 42.059 -0.002 0.000 0.913 126 L HN 0.165 nan 8.230 nan 0.000 0.440 127 N N -1.052 117.737 118.700 0.149 0.000 2.976 127 N HA 0.207 4.948 4.740 0.001 0.000 0.220 127 N C 0.335 175.917 175.510 0.120 0.000 1.428 127 N CA 0.317 53.465 53.050 0.164 0.000 0.748 127 N CB 0.879 39.478 38.487 0.186 0.000 1.484 127 N HN -0.002 nan 8.380 nan 0.000 0.578 128 A N 1.587 124.490 122.820 0.139 0.000 2.084 128 A HA -0.005 4.316 4.320 0.001 0.000 0.221 128 A C 1.825 179.661 177.584 0.421 0.000 1.161 128 A CA 1.799 53.988 52.037 0.252 0.000 0.653 128 A CB -0.357 18.785 19.000 0.236 0.000 0.802 128 A HN 0.646 nan 8.150 nan 0.000 0.457 129 A N -0.474 122.513 122.820 0.278 0.000 2.259 129 A HA 0.060 4.381 4.320 0.001 0.000 0.208 129 A C 0.954 178.712 177.584 0.289 0.000 1.201 129 A CA -0.027 52.181 52.037 0.285 0.000 0.824 129 A CB -0.458 18.669 19.000 0.211 0.000 0.838 129 A HN 0.439 nan 8.150 nan 0.000 0.485 130 N N 0.820 119.662 118.700 0.238 0.000 2.482 130 N HA 0.113 4.854 4.740 0.001 0.000 0.242 130 N C 0.668 176.300 175.510 0.203 0.000 1.100 130 N CA -0.237 52.861 53.050 0.080 0.000 0.946 130 N CB 0.304 38.786 38.487 -0.007 0.000 1.227 130 N HN 0.516 nan 8.380 nan 0.000 0.508 131 Y N 2.092 122.565 120.300 0.287 0.000 2.352 131 Y HA -0.019 4.531 4.550 0.001 0.000 0.292 131 Y C 1.861 177.961 175.900 0.334 0.000 1.136 131 Y CA 0.660 58.953 58.100 0.323 0.000 1.227 131 Y CB -0.800 37.768 38.460 0.180 0.000 0.991 131 Y HN 0.208 nan 8.280 nan 0.000 0.545 132 T N 0.658 115.123 114.554 -0.149 0.000 2.708 132 T HA -0.176 4.175 4.350 0.001 0.000 0.266 132 T C 2.063 176.937 174.700 0.289 0.000 1.037 132 T CA 1.926 64.098 62.100 0.120 0.000 1.146 132 T CB -0.774 68.087 68.868 -0.013 0.000 0.865 132 T HN 0.280 nan 8.240 nan 0.000 0.435 133 V N -0.257 119.681 119.914 0.040 0.000 2.295 133 V HA -0.172 3.948 4.120 0.001 0.000 0.246 133 V C 2.125 178.256 176.094 0.062 0.000 1.049 133 V CA 1.484 63.666 62.300 -0.197 0.000 1.024 133 V CB -0.751 30.687 31.823 -0.643 0.000 0.648 133 V HN 0.586 nan 8.190 nan 0.000 0.447 134 W N -0.559 120.795 121.300 0.089 0.000 2.338 134 W HA -0.199 4.461 4.660 0.001 0.000 0.304 134 W C 2.587 179.257 176.519 0.250 0.000 1.212 134 W CA 1.919 59.332 57.345 0.114 0.000 1.264 134 W CB -0.424 29.114 29.460 0.130 0.000 1.142 134 W HN 0.343 nan 8.180 nan 0.000 0.512 135 H N -1.295 118.071 119.070 0.493 0.000 2.321 135 H HA -0.251 4.306 4.556 0.001 0.000 0.300 135 H C 2.105 177.679 175.328 0.411 0.000 1.087 135 H CA 1.842 58.149 56.048 0.432 0.000 1.319 135 H CB -0.520 29.483 29.762 0.402 0.000 1.379 135 H HN 0.155 nan 8.280 nan 0.000 0.501 136 F N 1.718 121.804 119.950 0.228 0.000 2.333 136 F HA -0.097 4.430 4.527 0.001 0.000 0.300 136 F C 2.604 178.510 175.800 0.177 0.000 1.083 136 F CA 0.792 58.890 58.000 0.164 0.000 1.395 136 F CB -0.258 38.946 39.000 0.339 0.000 1.056 136 F HN -0.011 nan 8.300 nan 0.000 0.529 137 R N 0.663 121.231 120.500 0.113 0.000 2.148 137 R HA -0.013 4.328 4.340 0.001 0.000 0.223 137 R C 2.218 178.636 176.300 0.196 0.000 1.088 137 R CA 0.994 57.129 56.100 0.058 0.000 0.985 137 R CB -0.286 30.028 30.300 0.022 0.000 0.880 137 R HN 0.305 nan 8.270 nan 0.000 0.451 138 R N -0.535 120.124 120.500 0.266 0.000 2.161 138 R HA 0.039 4.380 4.340 0.001 0.000 0.213 138 R C 2.208 178.625 176.300 0.195 0.000 1.055 138 R CA 0.594 56.928 56.100 0.390 0.000 0.996 138 R CB 0.055 30.633 30.300 0.464 0.000 0.901 138 R HN -0.017 nan 8.270 nan 0.000 0.456 139 V N 1.666 121.563 119.914 -0.028 0.000 2.261 139 V HA -0.247 3.874 4.120 0.001 0.000 0.246 139 V C 2.295 178.306 176.094 -0.139 0.000 1.047 139 V CA 1.710 63.942 62.300 -0.113 0.000 1.015 139 V CB -0.390 31.322 31.823 -0.184 0.000 0.642 139 V HN 0.283 nan 8.190 nan 0.000 0.446 140 L N -0.926 120.138 121.223 -0.264 0.000 2.093 140 L HA -0.168 4.172 4.340 0.001 0.000 0.208 140 L C 2.474 179.316 176.870 -0.047 0.000 1.085 140 L CA 1.307 56.037 54.840 -0.183 0.000 0.755 140 L CB -0.592 41.360 42.059 -0.179 0.000 0.904 140 L HN 0.307 nan 8.230 nan 0.000 0.435 141 L N -0.081 121.204 121.223 0.103 0.000 2.013 141 L HA -0.289 4.052 4.340 0.001 0.000 0.212 141 L C 2.764 179.615 176.870 -0.032 0.000 1.073 141 L CA 1.661 56.588 54.840 0.146 0.000 0.753 141 L CB -0.309 41.999 42.059 0.415 0.000 0.890 141 L HN 0.305 nan 8.230 nan 0.000 0.432 142 K N -1.036 119.315 120.400 -0.081 0.000 1.975 142 K HA -0.155 4.166 4.320 0.001 0.000 0.210 142 K C 2.222 178.732 176.600 -0.150 0.000 1.041 142 K CA 1.436 57.603 56.287 -0.200 0.000 0.942 142 K CB -0.517 31.857 32.500 -0.211 0.000 0.729 142 K HN 0.067 nan 8.250 nan 0.000 0.439 143 S N 1.177 116.808 115.700 -0.114 0.000 2.399 143 S HA -0.165 4.306 4.470 0.001 0.000 0.235 143 S C 1.686 176.220 174.600 -0.110 0.000 1.063 143 S CA 1.382 59.525 58.200 -0.096 0.000 1.070 143 S CB -0.217 62.937 63.200 -0.076 0.000 0.904 143 S HN 0.229 nan 8.310 nan 0.000 0.456 144 L N 0.936 122.073 121.223 -0.143 0.000 2.607 144 L HA 0.261 4.602 4.340 0.001 0.000 0.228 144 L C 0.388 177.150 176.870 -0.180 0.000 1.123 144 L CA -0.024 54.712 54.840 -0.172 0.000 0.890 144 L CB -0.293 41.616 42.059 -0.250 0.000 1.103 144 L HN 0.286 nan 8.230 nan 0.000 0.468 145 Q N 1.381 121.086 119.800 -0.158 0.000 2.437 145 Q HA -0.172 4.169 4.340 0.001 0.000 0.354 145 Q C -0.437 175.479 176.000 -0.139 0.000 1.402 145 Q CA 0.654 56.375 55.803 -0.138 0.000 1.020 145 Q CB -0.926 27.746 28.738 -0.110 0.000 1.220 145 Q HN 0.343 nan 8.270 nan 0.000 0.368 146 K N 1.082 121.385 120.400 -0.160 0.000 2.126 146 K HA 0.158 4.479 4.320 0.001 0.000 0.257 146 K C 0.159 176.745 176.600 -0.024 0.000 1.007 146 K CA -0.681 55.510 56.287 -0.160 0.000 0.928 146 K CB 0.518 32.842 32.500 -0.292 0.000 1.013 146 K HN 0.147 nan 8.250 nan 0.000 0.473 147 D N 2.366 122.773 120.400 0.011 0.000 2.357 147 D HA -0.022 4.619 4.640 0.001 0.000 0.265 147 D C 0.989 177.378 176.300 0.147 0.000 1.334 147 D CA 0.153 54.201 54.000 0.080 0.000 0.984 147 D CB -0.058 40.790 40.800 0.080 0.000 1.077 147 D HN 0.372 nan 8.370 nan 0.000 0.514 148 L N 2.804 124.128 121.223 0.169 0.000 2.263 148 L HA -0.213 4.128 4.340 0.001 0.000 0.216 148 L C 1.500 178.434 176.870 0.107 0.000 1.111 148 L CA 0.936 55.887 54.840 0.185 0.000 0.773 148 L CB -0.422 41.765 42.059 0.213 0.000 0.906 148 L HN 0.504 nan 8.230 nan 0.000 0.439 149 H N -1.184 117.930 119.070 0.074 0.000 2.512 149 H HA -0.077 4.479 4.556 0.001 0.000 0.279 149 H C 2.186 177.545 175.328 0.052 0.000 0.999 149 H CA 0.838 56.915 56.048 0.049 0.000 1.283 149 H CB 0.329 30.108 29.762 0.029 0.000 1.421 149 H HN 0.327 nan 8.280 nan 0.000 0.554 150 E N 0.117 120.418 120.200 0.168 0.000 2.190 150 E HA -0.127 4.223 4.350 0.001 0.000 0.191 150 E C 1.802 178.496 176.600 0.156 0.000 0.978 150 E CA 0.379 56.862 56.400 0.138 0.000 0.839 150 E CB 0.383 30.161 29.700 0.130 0.000 0.787 150 E HN 0.302 nan 8.360 nan 0.000 0.473 151 E N 0.329 120.639 120.200 0.183 0.000 2.077 151 E HA -0.184 4.167 4.350 0.001 0.000 0.193 151 E C 1.896 178.598 176.600 0.170 0.000 0.989 151 E CA 1.281 57.831 56.400 0.251 0.000 0.800 151 E CB -0.063 29.806 29.700 0.282 0.000 0.746 151 E HN 0.178 nan 8.360 nan 0.000 0.452 152 M N 0.693 120.314 119.600 0.035 0.000 2.144 152 M HA -0.173 4.308 4.480 0.001 0.000 0.260 152 M C 1.723 177.966 176.300 -0.096 0.000 1.067 152 M CA 1.506 56.757 55.300 -0.082 0.000 1.095 152 M CB -1.297 31.212 32.600 -0.151 0.000 1.365 152 M HN 0.134 nan 8.290 nan 0.000 0.406 153 N N -0.564 118.127 118.700 -0.015 0.000 2.166 153 N HA -0.183 4.557 4.740 0.001 0.000 0.186 153 N C 1.488 177.015 175.510 0.027 0.000 1.019 153 N CA 1.034 54.077 53.050 -0.013 0.000 0.856 153 N CB -0.499 38.012 38.487 0.041 0.000 0.993 153 N HN 0.352 nan 8.380 nan 0.000 0.426 154 Y N 1.177 121.463 120.300 -0.023 0.000 2.084 154 Y HA -0.085 4.466 4.550 0.001 0.000 0.279 154 Y C 2.181 178.061 175.900 -0.034 0.000 1.119 154 Y CA 0.985 59.080 58.100 -0.008 0.000 1.101 154 Y CB -1.009 37.478 38.460 0.046 0.000 0.989 154 Y HN -0.026 nan 8.280 nan 0.000 0.484 155 I N 0.420 120.869 120.570 -0.202 0.000 2.381 155 I HA -0.340 3.831 4.170 0.001 0.000 0.255 155 I C 2.141 178.016 176.117 -0.404 0.000 1.140 155 I CA 2.247 63.353 61.300 -0.323 0.000 1.404 155 I CB -0.806 37.131 38.000 -0.105 0.000 1.075 155 I HN 0.405 nan 8.210 nan 0.000 0.433 156 T N 0.213 114.518 114.554 -0.416 0.000 2.777 156 T HA -0.118 4.233 4.350 0.001 0.000 0.266 156 T C 1.930 176.444 174.700 -0.310 0.000 1.040 156 T CA 1.366 63.111 62.100 -0.591 0.000 1.141 156 T CB -0.470 68.048 68.868 -0.583 0.000 0.868 156 T HN 0.506 nan 8.240 nan 0.000 0.444 157 A N 1.245 123.925 122.820 -0.232 0.000 1.929 157 A HA 0.047 4.367 4.320 0.001 0.000 0.216 157 A C 2.197 179.675 177.584 -0.176 0.000 1.176 157 A CA 0.796 52.746 52.037 -0.145 0.000 0.628 157 A CB -0.459 18.490 19.000 -0.084 0.000 0.816 157 A HN 0.372 nan 8.150 nan 0.000 0.444 158 I N 0.107 120.489 120.570 -0.313 0.000 2.233 158 I HA -0.171 4.000 4.170 0.001 0.000 0.243 158 I C 2.322 178.311 176.117 -0.215 0.000 1.093 158 I CA 1.235 62.360 61.300 -0.291 0.000 1.380 158 I CB -1.171 36.570 38.000 -0.432 0.000 1.067 158 I HN 0.277 nan 8.210 nan 0.000 0.413 159 I N 0.495 120.897 120.570 -0.280 0.000 2.567 159 I HA -0.217 3.954 4.170 0.001 0.000 0.257 159 I C 2.438 178.473 176.117 -0.136 0.000 1.184 159 I CA 0.916 62.014 61.300 -0.337 0.000 1.451 159 I CB -0.253 37.424 38.000 -0.538 0.000 1.089 159 I HN 0.225 nan 8.210 nan 0.000 0.441 160 E N 0.990 121.163 120.200 -0.045 0.000 2.112 160 E HA -0.204 4.147 4.350 0.001 0.000 0.190 160 E C 1.941 178.536 176.600 -0.009 0.000 0.979 160 E CA 1.245 57.654 56.400 0.016 0.000 0.814 160 E CB 0.014 29.738 29.700 0.042 0.000 0.762 160 E HN 0.694 nan 8.360 nan 0.000 0.460 161 E N 0.019 120.198 120.200 -0.035 0.000 2.385 161 E HA -0.046 4.304 4.350 0.001 0.000 0.194 161 E C 0.526 177.120 176.600 -0.009 0.000 1.013 161 E CA 0.349 56.737 56.400 -0.019 0.000 0.866 161 E CB 0.228 29.912 29.700 -0.027 0.000 0.832 161 E HN 0.000 nan 8.360 nan 0.000 0.500 162 Q N 0.843 120.628 119.800 -0.024 0.000 3.180 162 Q HA 0.165 4.506 4.340 0.001 0.000 0.317 162 Q C -2.168 173.833 176.000 0.001 0.000 0.824 162 Q CA -1.388 54.416 55.803 0.001 0.000 0.926 162 Q CB 1.722 30.465 28.738 0.007 0.000 1.487 162 Q HN 0.215 nan 8.270 nan 0.000 0.389 163 P HA -0.152 nan 4.420 nan 0.000 0.220 163 P C 0.532 178.033 177.300 0.336 0.000 1.148 163 P CA 1.014 64.217 63.100 0.173 0.000 0.803 163 P CB 0.358 32.157 31.700 0.165 0.000 0.782 164 K N 0.073 120.591 120.400 0.198 0.000 2.551 164 K HA 0.090 4.411 4.320 0.001 0.000 0.204 164 K C 0.791 177.422 176.600 0.052 0.000 1.033 164 K CA -0.196 56.217 56.287 0.211 0.000 1.187 164 K CB -0.218 32.382 32.500 0.166 0.000 0.900 164 K HN 0.152 nan 8.250 nan 0.000 0.499 165 N N 0.027 118.708 118.700 -0.032 0.000 2.430 165 N HA 0.048 4.789 4.740 0.001 0.000 0.292 165 N C 0.365 175.710 175.510 -0.274 0.000 1.051 165 N CA -0.149 52.851 53.050 -0.084 0.000 0.917 165 N CB 0.779 39.283 38.487 0.029 0.000 1.164 165 N HN -0.058 nan 8.380 nan 0.000 0.484 166 Y N 2.277 122.428 120.300 -0.249 0.000 2.089 166 Y HA -0.206 4.345 4.550 0.001 0.000 0.282 166 Y C 2.225 178.063 175.900 -0.103 0.000 1.139 166 Y CA 1.663 59.644 58.100 -0.198 0.000 1.123 166 Y CB 0.016 38.459 38.460 -0.029 0.000 0.980 166 Y HN 0.597 nan 8.280 nan 0.000 0.493 167 Q N -0.133 119.691 119.800 0.040 0.000 2.234 167 Q HA -0.162 4.179 4.340 0.001 0.000 0.206 167 Q C 2.389 178.028 176.000 -0.602 0.000 0.980 167 Q CA 1.800 57.436 55.803 -0.279 0.000 0.869 167 Q CB -0.921 27.552 28.738 -0.441 0.000 0.912 167 Q HN 0.595 nan 8.270 nan 0.000 0.436 168 V N -3.300 116.372 119.914 -0.403 0.000 2.295 168 V HA -0.214 3.907 4.120 0.001 0.000 0.246 168 V C 1.645 177.468 176.094 -0.452 0.000 1.049 168 V CA 1.631 63.636 62.300 -0.492 0.000 1.024 168 V CB -1.161 30.442 31.823 -0.367 0.000 0.648 168 V HN 0.332 nan 8.190 nan 0.000 0.447 169 W N 0.376 121.508 121.300 -0.280 0.000 2.381 169 W HA -0.023 4.638 4.660 0.001 0.000 0.301 169 W C 2.743 179.111 176.519 -0.252 0.000 1.205 169 W CA 1.601 58.786 57.345 -0.267 0.000 1.285 169 W CB -0.765 28.572 29.460 -0.205 0.000 1.133 169 W HN 0.438 nan 8.180 nan 0.000 0.521 170 H N -1.252 117.790 119.070 -0.046 0.000 2.387 170 H HA -0.244 4.313 4.556 0.001 0.000 0.299 170 H C 2.064 177.259 175.328 -0.220 0.000 1.099 170 H CA 2.459 58.431 56.048 -0.127 0.000 1.315 170 H CB -0.602 29.095 29.762 -0.108 0.000 1.380 170 H HN 0.194 nan 8.280 nan 0.000 0.513 171 H N 0.365 119.103 119.070 -0.553 0.000 2.293 171 H HA -0.071 4.485 4.556 0.001 0.000 0.300 171 H C 2.628 177.669 175.328 -0.478 0.000 1.082 171 H CA 2.093 57.775 56.048 -0.610 0.000 1.308 171 H CB -0.189 29.131 29.762 -0.736 0.000 1.375 171 H HN 0.301 nan 8.280 nan 0.000 0.495 172 R N 0.352 120.622 120.500 -0.382 0.000 2.105 172 R HA -0.179 4.162 4.340 0.001 0.000 0.239 172 R C 2.561 178.713 176.300 -0.247 0.000 1.135 172 R CA 1.722 57.625 56.100 -0.328 0.000 0.967 172 R CB -0.185 29.928 30.300 -0.312 0.000 0.861 172 R HN 0.365 nan 8.270 nan 0.000 0.442 173 R N 0.180 120.517 120.500 -0.273 0.000 2.070 173 R HA -0.110 4.231 4.340 0.001 0.000 0.232 173 R C 2.026 178.112 176.300 -0.355 0.000 1.138 173 R CA 1.962 57.892 56.100 -0.284 0.000 0.936 173 R CB -0.532 29.421 30.300 -0.578 0.000 0.839 173 R HN 0.141 nan 8.270 nan 0.000 0.429 174 V N 1.947 121.482 119.914 -0.630 0.000 2.428 174 V HA -0.300 3.821 4.120 0.001 0.000 0.255 174 V C 2.439 177.945 176.094 -0.980 0.000 1.080 174 V CA 1.929 63.717 62.300 -0.853 0.000 1.083 174 V CB -0.484 30.689 31.823 -1.083 0.000 0.665 174 V HN 0.365 nan 8.190 nan 0.000 0.461 175 L N -0.948 119.861 121.223 -0.691 0.000 2.044 175 L HA -0.100 4.241 4.340 0.001 0.000 0.205 175 L C 2.459 179.283 176.870 -0.076 0.000 1.075 175 L CA 1.014 55.629 54.840 -0.376 0.000 0.747 175 L CB -0.583 41.292 42.059 -0.307 0.000 0.903 175 L HN 0.182 nan 8.230 nan 0.000 0.435 176 V N 0.001 119.924 119.914 0.015 0.000 2.407 176 V HA -0.269 3.851 4.120 0.001 0.000 0.248 176 V C 2.345 178.614 176.094 0.292 0.000 1.055 176 V CA 1.729 64.142 62.300 0.188 0.000 1.049 176 V CB -0.475 31.605 31.823 0.428 0.000 0.662 176 V HN 0.444 nan 8.190 nan 0.000 0.455 177 E N -0.918 119.461 120.200 0.298 0.000 2.017 177 E HA -0.236 4.115 4.350 0.001 0.000 0.193 177 E C 2.122 178.930 176.600 0.347 0.000 0.997 177 E CA 1.776 58.378 56.400 0.337 0.000 0.804 177 E CB -0.250 29.576 29.700 0.210 0.000 0.757 177 E HN 0.601 nan 8.360 nan 0.000 0.448 178 W N 1.012 122.380 121.300 0.113 0.000 2.302 178 W HA -0.197 4.463 4.660 0.001 0.000 0.320 178 W C 2.140 178.705 176.519 0.077 0.000 1.241 178 W CA 1.007 58.398 57.345 0.077 0.000 1.264 178 W CB -1.137 28.346 29.460 0.038 0.000 1.154 178 W HN 0.132 nan 8.180 nan 0.000 0.483 179 L N -0.503 120.903 121.223 0.304 0.000 2.376 179 L HA 0.017 4.358 4.340 0.001 0.000 0.219 179 L C 1.164 178.125 176.870 0.152 0.000 1.133 179 L CA 0.696 55.647 54.840 0.184 0.000 0.816 179 L CB -0.754 41.355 42.059 0.084 0.000 0.933 179 L HN 0.000 nan 8.230 nan 0.000 0.449 180 R N 0.427 121.045 120.500 0.196 0.000 3.525 180 R HA -0.202 4.139 4.340 0.001 0.000 0.276 180 R C -0.383 175.940 176.300 0.037 0.000 1.116 180 R CA 0.847 57.071 56.100 0.207 0.000 0.745 180 R CB -1.719 28.695 30.300 0.191 0.000 1.185 180 R HN 0.356 nan 8.270 nan 0.000 0.454 181 D N -0.404 119.952 120.400 -0.074 0.000 2.473 181 D HA 0.234 4.875 4.640 0.001 0.000 0.253 181 D C -1.969 174.118 176.300 -0.354 0.000 1.233 181 D CA -2.119 51.751 54.000 -0.218 0.000 0.908 181 D CB 1.403 42.157 40.800 -0.075 0.000 1.170 181 D HN -0.100 nan 8.370 nan 0.000 0.558 182 P HA 0.077 nan 4.420 nan 0.000 0.272 182 P C 0.827 177.951 177.300 -0.294 0.000 1.408 182 P CA -0.069 62.694 63.100 -0.561 0.000 0.996 182 P CB 0.278 31.284 31.700 -1.158 0.000 1.481 183 S N 0.759 116.323 115.700 -0.226 0.000 2.423 183 S HA -0.244 4.227 4.470 0.001 0.000 0.238 183 S C 1.692 176.245 174.600 -0.078 0.000 1.028 183 S CA 1.259 59.381 58.200 -0.130 0.000 1.000 183 S CB -1.042 62.106 63.200 -0.086 0.000 0.797 183 S HN 0.364 nan 8.310 nan 0.000 0.487 184 Q N -0.179 119.584 119.800 -0.061 0.000 2.352 184 Q HA 0.188 4.529 4.340 0.001 0.000 0.212 184 Q C 1.398 177.429 176.000 0.052 0.000 0.888 184 Q CA -0.064 55.731 55.803 -0.014 0.000 0.934 184 Q CB 0.035 28.752 28.738 -0.035 0.000 1.093 184 Q HN 0.384 nan 8.270 nan 0.000 0.523 185 E N 2.103 122.333 120.200 0.050 0.000 2.019 185 E HA -0.197 4.154 4.350 0.001 0.000 0.208 185 E C 2.100 178.758 176.600 0.097 0.000 1.030 185 E CA 1.151 57.638 56.400 0.144 0.000 0.856 185 E CB -0.639 29.119 29.700 0.097 0.000 0.781 185 E HN 0.294 nan 8.360 nan 0.000 0.471 186 L N 0.740 121.947 121.223 -0.026 0.000 2.010 186 L HA -0.280 4.061 4.340 0.001 0.000 0.219 186 L C 2.709 179.510 176.870 -0.115 0.000 1.077 186 L CA 1.960 56.725 54.840 -0.125 0.000 0.773 186 L CB -0.605 41.347 42.059 -0.179 0.000 0.892 186 L HN 0.281 nan 8.230 nan 0.000 0.436 187 E N -0.362 119.811 120.200 -0.045 0.000 2.097 187 E HA -0.283 4.068 4.350 0.001 0.000 0.196 187 E C 2.100 178.735 176.600 0.058 0.000 1.000 187 E CA 1.603 57.998 56.400 -0.009 0.000 0.804 187 E CB -0.106 29.605 29.700 0.018 0.000 0.740 187 E HN 0.392 nan 8.360 nan 0.000 0.454 188 F N 1.259 121.187 119.950 -0.036 0.000 2.128 188 F HA -0.077 4.450 4.527 0.001 0.000 0.295 188 F C 1.915 177.722 175.800 0.012 0.000 1.100 188 F CA 1.276 59.266 58.000 -0.016 0.000 1.260 188 F CB -0.370 38.622 39.000 -0.012 0.000 1.009 188 F HN -0.022 nan 8.300 nan 0.000 0.476 189 I N 0.526 120.958 120.570 -0.230 0.000 2.454 189 I HA -0.266 3.905 4.170 0.001 0.000 0.254 189 I C 2.553 178.491 176.117 -0.297 0.000 1.156 189 I CA 1.133 62.251 61.300 -0.303 0.000 1.433 189 I CB -1.087 36.832 38.000 -0.135 0.000 1.082 189 I HN 0.239 nan 8.210 nan 0.000 0.432 190 A N 0.382 123.072 122.820 -0.217 0.000 2.014 190 A HA -0.227 4.094 4.320 0.001 0.000 0.218 190 A C 1.961 179.510 177.584 -0.059 0.000 1.163 190 A CA 1.902 53.880 52.037 -0.098 0.000 0.652 190 A CB -0.485 18.462 19.000 -0.088 0.000 0.808 190 A HN 0.435 nan 8.150 nan 0.000 0.449 191 D N -0.240 120.100 120.400 -0.101 0.000 2.137 191 D HA -0.101 4.540 4.640 0.001 0.000 0.202 191 D C 1.775 178.013 176.300 -0.103 0.000 0.970 191 D CA 1.030 54.993 54.000 -0.061 0.000 0.837 191 D CB -0.055 40.744 40.800 -0.002 0.000 0.981 191 D HN 0.269 nan 8.370 nan 0.000 0.475 192 I N 0.646 121.081 120.570 -0.224 0.000 2.179 192 I HA -0.190 3.981 4.170 0.001 0.000 0.242 192 I C 2.458 178.508 176.117 -0.111 0.000 1.088 192 I CA 0.844 62.042 61.300 -0.170 0.000 1.357 192 I CB -1.123 36.753 38.000 -0.206 0.000 1.051 192 I HN 0.211 nan 8.210 nan 0.000 0.409 193 L N 0.868 121.991 121.223 -0.167 0.000 2.261 193 L HA -0.214 4.127 4.340 0.001 0.000 0.216 193 L C 2.353 179.188 176.870 -0.059 0.000 1.114 193 L CA 0.968 55.711 54.840 -0.161 0.000 0.777 193 L CB -0.588 41.304 42.059 -0.278 0.000 0.910 193 L HN 0.446 nan 8.230 nan 0.000 0.440 194 N N -0.016 118.661 118.700 -0.038 0.000 2.331 194 N HA -0.170 4.571 4.740 0.001 0.000 0.180 194 N C 1.607 177.116 175.510 -0.001 0.000 1.019 194 N CA 0.944 53.990 53.050 -0.008 0.000 0.881 194 N CB 0.247 38.736 38.487 0.003 0.000 0.972 194 N HN 0.535 nan 8.380 nan 0.000 0.435 195 Q N -0.890 118.907 119.800 -0.006 0.000 2.339 195 Q HA 0.051 4.391 4.340 0.001 0.000 0.205 195 Q C -0.445 175.565 176.000 0.017 0.000 0.925 195 Q CA 0.507 56.315 55.803 0.008 0.000 0.898 195 Q CB 0.613 29.356 28.738 0.009 0.000 1.013 195 Q HN 0.119 nan 8.270 nan 0.000 0.504 196 D N -0.970 119.438 120.400 0.013 0.000 2.323 196 D HA 0.278 4.919 4.640 0.001 0.000 0.242 196 D C -0.270 176.051 176.300 0.034 0.000 1.347 196 D CA -0.209 53.811 54.000 0.033 0.000 0.988 196 D CB 1.173 42.000 40.800 0.045 0.000 1.314 196 D HN 0.037 nan 8.370 nan 0.000 0.564 197 A N 3.592 126.452 122.820 0.067 0.000 2.125 197 A HA -0.103 4.218 4.320 0.001 0.000 0.219 197 A C 1.539 179.310 177.584 0.312 0.000 1.156 197 A CA 1.103 53.218 52.037 0.131 0.000 0.671 197 A CB 0.032 19.102 19.000 0.116 0.000 0.794 197 A HN 0.481 nan 8.150 nan 0.000 0.459 198 K N -0.203 120.334 120.400 0.229 0.000 2.358 198 K HA 0.076 4.397 4.320 0.001 0.000 0.200 198 K C 0.239 176.990 176.600 0.252 0.000 1.030 198 K CA -0.390 56.065 56.287 0.281 0.000 1.097 198 K CB 0.149 32.742 32.500 0.155 0.000 0.862 198 K HN 0.349 nan 8.250 nan 0.000 0.534 199 N N 1.451 120.234 118.700 0.138 0.000 2.315 199 N HA -0.167 4.574 4.740 0.001 0.000 0.270 199 N C 0.439 175.975 175.510 0.044 0.000 1.329 199 N CA 0.549 53.638 53.050 0.064 0.000 0.860 199 N CB 0.238 38.726 38.487 0.002 0.000 1.095 199 N HN 0.181 nan 8.380 nan 0.000 0.487 200 Y N 4.757 124.991 120.300 -0.110 0.000 2.145 200 Y HA -0.230 4.321 4.550 0.001 0.000 0.286 200 Y C 2.194 177.872 175.900 -0.370 0.000 1.145 200 Y CA 1.640 59.618 58.100 -0.203 0.000 1.148 200 Y CB -0.051 38.196 38.460 -0.355 0.000 0.981 200 Y HN 0.706 nan 8.280 nan 0.000 0.507 201 H N -0.828 118.088 119.070 -0.256 0.000 2.422 201 H HA -0.158 4.399 4.556 0.001 0.000 0.298 201 H C 2.209 176.774 175.328 -1.272 0.000 1.098 201 H CA 1.158 56.748 56.048 -0.763 0.000 1.315 201 H CB -0.625 28.524 29.762 -1.023 0.000 1.382 201 H HN 0.517 nan 8.280 nan 0.000 0.523 202 A N 0.664 122.915 122.820 -0.948 0.000 1.832 202 A HA -0.150 4.171 4.320 0.001 0.000 0.214 202 A C 2.343 179.584 177.584 -0.572 0.000 1.200 202 A CA 1.087 52.551 52.037 -0.955 0.000 0.610 202 A CB -1.268 17.379 19.000 -0.587 0.000 0.842 202 A HN 0.432 nan 8.150 nan 0.000 0.444 203 W N -0.030 121.045 121.300 -0.375 0.000 2.331 203 W HA -0.211 4.450 4.660 0.001 0.000 0.291 203 W C 2.660 178.969 176.519 -0.350 0.000 1.214 203 W CA 1.605 58.753 57.345 -0.328 0.000 1.228 203 W CB -0.056 29.174 29.460 -0.383 0.000 1.135 203 W HN 0.562 nan 8.180 nan 0.000 0.537 204 Q N -0.625 119.073 119.800 -0.170 0.000 2.083 204 Q HA -0.272 4.069 4.340 0.001 0.000 0.198 204 Q C 2.076 178.064 176.000 -0.021 0.000 0.969 204 Q CA 1.862 57.590 55.803 -0.126 0.000 0.838 204 Q CB -0.390 28.297 28.738 -0.085 0.000 0.900 204 Q HN 0.381 nan 8.270 nan 0.000 0.436 205 H N 0.205 119.180 119.070 -0.159 0.000 2.423 205 H HA -0.025 4.532 4.556 0.001 0.000 0.297 205 H C 2.063 177.477 175.328 0.143 0.000 1.075 205 H CA 1.810 57.881 56.048 0.039 0.000 1.342 205 H CB 0.139 29.934 29.762 0.054 0.000 1.395 205 H HN 0.138 nan 8.280 nan 0.000 0.530 206 R N 0.059 120.551 120.500 -0.013 0.000 2.075 206 R HA -0.120 4.220 4.340 0.001 0.000 0.232 206 R C 2.222 178.487 176.300 -0.059 0.000 1.126 206 R CA 1.705 57.769 56.100 -0.060 0.000 0.963 206 R CB -0.003 30.233 30.300 -0.105 0.000 0.858 206 R HN 0.483 nan 8.270 nan 0.000 0.435 207 Q N -0.991 118.755 119.800 -0.090 0.000 2.170 207 Q HA -0.220 4.120 4.340 0.001 0.000 0.203 207 Q C 1.597 177.593 176.000 -0.006 0.000 0.976 207 Q CA 1.602 57.267 55.803 -0.230 0.000 0.858 207 Q CB -0.181 28.176 28.738 -0.635 0.000 0.907 207 Q HN 0.459 nan 8.270 nan 0.000 0.433 208 W N 0.639 121.849 121.300 -0.149 0.000 2.378 208 W HA -0.205 4.456 4.660 0.001 0.000 0.313 208 W C 1.794 178.235 176.519 -0.129 0.000 1.197 208 W CA 1.323 58.602 57.345 -0.110 0.000 1.304 208 W CB -0.618 28.771 29.460 -0.119 0.000 1.148 208 W HN -0.182 nan 8.180 nan 0.000 0.494 209 V N 1.954 121.709 119.914 -0.264 0.000 2.220 209 V HA -0.427 3.694 4.120 0.001 0.000 0.250 209 V C 2.370 178.257 176.094 -0.346 0.000 1.053 209 V CA 2.811 64.893 62.300 -0.363 0.000 1.019 209 V CB -1.403 30.332 31.823 -0.146 0.000 0.646 209 V HN 0.299 nan 8.190 nan 0.000 0.455 210 I N -0.547 119.827 120.570 -0.327 0.000 2.093 210 I HA -0.459 3.712 4.170 0.001 0.000 0.239 210 I C 2.689 178.395 176.117 -0.686 0.000 1.026 210 I CA 2.622 63.576 61.300 -0.576 0.000 1.295 210 I CB -0.590 37.001 38.000 -0.681 0.000 1.007 210 I HN 0.419 nan 8.210 nan 0.000 0.401 211 Q N 0.364 119.897 119.800 -0.445 0.000 2.135 211 Q HA -0.236 4.105 4.340 0.001 0.000 0.204 211 Q C 2.155 178.055 176.000 -0.166 0.000 0.981 211 Q CA 1.527 57.316 55.803 -0.024 0.000 0.856 211 Q CB 0.092 28.979 28.738 0.248 0.000 0.902 211 Q HN 0.359 nan 8.270 nan 0.000 0.425 212 E N -0.479 119.407 120.200 -0.524 0.000 2.072 212 E HA -0.095 4.255 4.350 0.001 0.000 0.190 212 E C 0.444 176.492 176.600 -0.920 0.000 0.982 212 E CA 0.909 56.788 56.400 -0.869 0.000 0.803 212 E CB 0.132 28.851 29.700 -1.635 0.000 0.755 212 E HN 0.390 nan 8.360 nan 0.000 0.453 213 F N 0.304 120.071 119.950 -0.305 0.000 2.855 213 F HA 0.269 4.797 4.527 0.001 0.000 0.317 213 F C 0.115 175.834 175.800 -0.134 0.000 1.169 213 F CA -0.747 57.134 58.000 -0.198 0.000 1.299 213 F CB 0.321 39.187 39.000 -0.224 0.000 0.962 213 F HN -0.311 nan 8.300 nan 0.000 0.506 214 K N 1.274 121.683 120.400 0.015 0.000 3.490 214 K HA -0.181 4.140 4.320 0.001 0.000 0.273 214 K C -0.092 176.513 176.600 0.008 0.000 0.916 214 K CA 0.434 56.810 56.287 0.148 0.000 0.718 214 K CB -1.513 31.105 32.500 0.196 0.000 1.477 214 K HN 0.525 nan 8.250 nan 0.000 0.452 215 L N -0.919 120.114 121.223 -0.316 0.000 2.912 215 L HA 0.153 4.493 4.340 0.001 0.000 0.240 215 L C 1.025 177.721 176.870 -0.290 0.000 1.262 215 L CA -0.474 54.221 54.840 -0.241 0.000 1.058 215 L CB -0.193 41.744 42.059 -0.205 0.000 1.383 215 L HN 0.409 nan 8.230 nan 0.000 0.512 216 W N 0.005 121.297 121.300 -0.014 0.000 2.374 216 W HA -0.128 4.533 4.660 0.001 0.000 0.288 216 W C 1.830 178.336 176.519 -0.021 0.000 1.218 216 W CA 0.376 57.704 57.345 -0.027 0.000 1.245 216 W CB -0.494 28.922 29.460 -0.073 0.000 1.126 216 W HN 0.268 nan 8.180 nan 0.000 0.545 217 D N 0.165 120.661 120.400 0.160 0.000 2.345 217 D HA -0.254 4.387 4.640 0.001 0.000 0.190 217 D C 1.463 177.798 176.300 0.058 0.000 1.024 217 D CA 1.813 55.865 54.000 0.087 0.000 0.893 217 D CB -0.437 40.393 40.800 0.051 0.000 0.907 217 D HN 0.201 nan 8.370 nan 0.000 0.452 218 N N -0.841 117.884 118.700 0.041 0.000 2.159 218 N HA -0.004 4.737 4.740 0.001 0.000 0.217 218 N C 1.001 176.556 175.510 0.075 0.000 1.223 218 N CA -0.001 53.074 53.050 0.042 0.000 0.896 218 N CB 0.872 39.369 38.487 0.016 0.000 1.064 218 N HN 0.057 nan 8.380 nan 0.000 0.518 219 E N 1.343 121.595 120.200 0.086 0.000 2.110 219 E HA -0.089 4.262 4.350 0.001 0.000 0.193 219 E C 1.747 178.462 176.600 0.193 0.000 0.988 219 E CA 0.705 57.199 56.400 0.156 0.000 0.804 219 E CB -0.110 29.686 29.700 0.159 0.000 0.745 219 E HN 0.155 nan 8.360 nan 0.000 0.458 220 L N 0.904 122.198 121.223 0.118 0.000 2.017 220 L HA -0.167 4.174 4.340 0.001 0.000 0.208 220 L C 2.412 179.295 176.870 0.021 0.000 1.073 220 L CA 2.155 57.024 54.840 0.049 0.000 0.745 220 L CB -0.837 41.221 42.059 -0.000 0.000 0.894 220 L HN 0.275 nan 8.230 nan 0.000 0.432 221 Q N -2.090 117.735 119.800 0.041 0.000 2.181 221 Q HA -0.290 4.050 4.340 0.001 0.000 0.205 221 Q C 2.233 178.273 176.000 0.068 0.000 0.980 221 Q CA 1.916 57.737 55.803 0.029 0.000 0.862 221 Q CB -0.346 28.415 28.738 0.040 0.000 0.905 221 Q HN 0.631 nan 8.270 nan 0.000 0.429 222 Y N 0.337 120.633 120.300 -0.006 0.000 2.145 222 Y HA -0.226 4.325 4.550 0.001 0.000 0.286 222 Y C 2.033 177.939 175.900 0.009 0.000 1.145 222 Y CA 1.528 59.634 58.100 0.010 0.000 1.148 222 Y CB -0.506 37.975 38.460 0.035 0.000 0.981 222 Y HN -0.060 nan 8.280 nan 0.000 0.507 223 V N 0.712 120.629 119.914 0.004 0.000 2.282 223 V HA -0.354 3.766 4.120 0.001 0.000 0.249 223 V C 2.182 178.137 176.094 -0.230 0.000 1.057 223 V CA 2.310 64.529 62.300 -0.134 0.000 1.032 223 V CB -0.733 31.030 31.823 -0.099 0.000 0.645 223 V HN 0.408 nan 8.190 nan 0.000 0.447 224 D N -0.723 119.566 120.400 -0.185 0.000 2.149 224 D HA -0.214 4.427 4.640 0.001 0.000 0.198 224 D C 2.194 178.412 176.300 -0.136 0.000 0.990 224 D CA 1.529 55.422 54.000 -0.178 0.000 0.839 224 D CB -0.168 40.546 40.800 -0.143 0.000 0.948 224 D HN 0.564 nan 8.370 nan 0.000 0.460 225 Q N 0.424 120.143 119.800 -0.135 0.000 2.046 225 Q HA -0.114 4.227 4.340 0.001 0.000 0.200 225 Q C 2.493 178.395 176.000 -0.164 0.000 0.975 225 Q CA 0.781 56.511 55.803 -0.122 0.000 0.836 225 Q CB -0.098 28.578 28.738 -0.105 0.000 0.896 225 Q HN 0.296 nan 8.270 nan 0.000 0.428 226 L N 0.569 121.636 121.223 -0.261 0.000 2.141 226 L HA -0.173 4.168 4.340 0.001 0.000 0.209 226 L C 2.479 179.239 176.870 -0.184 0.000 1.094 226 L CA 0.617 55.315 54.840 -0.237 0.000 0.763 226 L CB -0.341 41.536 42.059 -0.303 0.000 0.908 226 L HN 0.304 nan 8.230 nan 0.000 0.437 227 L N -0.616 120.471 121.223 -0.228 0.000 2.141 227 L HA -0.169 4.172 4.340 0.001 0.000 0.209 227 L C 2.748 179.545 176.870 -0.121 0.000 1.094 227 L CA 0.876 55.571 54.840 -0.242 0.000 0.763 227 L CB -0.388 41.457 42.059 -0.357 0.000 0.908 227 L HN 0.215 nan 8.230 nan 0.000 0.437 228 K N 0.434 120.779 120.400 -0.091 0.000 1.991 228 K HA -0.194 4.127 4.320 0.001 0.000 0.212 228 K C 1.905 178.480 176.600 -0.042 0.000 1.049 228 K CA 1.624 57.882 56.287 -0.049 0.000 0.932 228 K CB -0.251 32.224 32.500 -0.041 0.000 0.717 228 K HN 0.447 nan 8.250 nan 0.000 0.441 229 E N 0.339 120.507 120.200 -0.053 0.000 2.038 229 E HA -0.157 4.194 4.350 0.001 0.000 0.195 229 E C 0.478 177.065 176.600 -0.022 0.000 1.000 229 E CA 0.937 57.316 56.400 -0.035 0.000 0.803 229 E CB 0.042 29.716 29.700 -0.044 0.000 0.750 229 E HN 0.146 nan 8.360 nan 0.000 0.448 230 D N -0.366 120.015 120.400 -0.032 0.000 2.479 230 D HA 0.052 4.693 4.640 0.001 0.000 0.246 230 D C -0.221 176.071 176.300 -0.013 0.000 1.336 230 D CA -0.242 53.755 54.000 -0.005 0.000 0.967 230 D CB 1.966 42.773 40.800 0.013 0.000 1.275 230 D HN -0.080 nan 8.370 nan 0.000 0.577 231 V N 5.075 125.003 119.914 0.024 0.000 3.217 231 V HA 0.040 4.161 4.120 0.001 0.000 0.264 231 V C 1.669 177.916 176.094 0.256 0.000 1.135 231 V CA 1.165 63.511 62.300 0.077 0.000 1.142 231 V CB -0.272 31.612 31.823 0.101 0.000 0.754 231 V HN 0.431 nan 8.190 nan 0.000 0.484 232 R N 0.606 121.207 120.500 0.167 0.000 2.310 232 R HA 0.106 4.447 4.340 0.001 0.000 0.202 232 R C 0.625 177.032 176.300 0.178 0.000 0.933 232 R CA -0.139 56.069 56.100 0.181 0.000 1.054 232 R CB -0.283 30.082 30.300 0.109 0.000 0.985 232 R HN 0.362 nan 8.270 nan 0.000 0.489 233 N N 1.784 120.570 118.700 0.144 0.000 2.400 233 N HA -0.063 4.678 4.740 0.001 0.000 0.267 233 N C 0.391 175.994 175.510 0.155 0.000 1.208 233 N CA 0.227 53.329 53.050 0.087 0.000 0.951 233 N CB 0.547 39.037 38.487 0.005 0.000 1.227 233 N HN 0.062 nan 8.380 nan 0.000 0.488 234 N N 1.456 120.242 118.700 0.143 0.000 2.459 234 N HA -0.029 4.712 4.740 0.001 0.000 0.181 234 N C 0.902 176.402 175.510 -0.016 0.000 1.046 234 N CA 0.847 53.986 53.050 0.148 0.000 0.904 234 N CB 0.323 38.846 38.487 0.061 0.000 0.964 234 N HN 0.312 nan 8.380 nan 0.000 0.444 235 S N -1.204 114.388 115.700 -0.180 0.000 2.461 235 S HA 0.012 4.483 4.470 0.001 0.000 0.228 235 S C 1.720 175.799 174.600 -0.867 0.000 1.005 235 S CA 0.500 58.367 58.200 -0.555 0.000 0.942 235 S CB 0.144 62.952 63.200 -0.652 0.000 0.776 235 S HN 0.179 nan 8.310 nan 0.000 0.514 236 V N -0.634 118.958 119.914 -0.538 0.000 2.878 236 V HA 0.030 4.151 4.120 0.001 0.000 0.250 236 V C 1.546 177.416 176.094 -0.374 0.000 1.075 236 V CA 0.751 62.739 62.300 -0.521 0.000 1.096 236 V CB -0.641 30.973 31.823 -0.348 0.000 0.724 236 V HN 0.568 nan 8.190 nan 0.000 0.467 237 W N 0.668 121.820 121.300 -0.246 0.000 2.467 237 W HA -0.045 4.616 4.660 0.001 0.000 0.275 237 W C 2.416 178.880 176.519 -0.090 0.000 1.239 237 W CA 1.194 58.407 57.345 -0.219 0.000 1.266 237 W CB -0.215 29.142 29.460 -0.172 0.000 1.112 237 W HN 0.308 nan 8.180 nan 0.000 0.576 238 N N 0.241 118.979 118.700 0.063 0.000 2.250 238 N HA -0.194 4.546 4.740 0.001 0.000 0.181 238 N C 1.694 177.255 175.510 0.085 0.000 1.017 238 N CA 1.365 54.453 53.050 0.063 0.000 0.866 238 N CB -0.256 38.163 38.487 -0.112 0.000 0.985 238 N HN -0.011 nan 8.380 nan 0.000 0.429 239 Q N 0.552 120.271 119.800 -0.135 0.000 2.167 239 Q HA 0.029 4.370 4.340 0.001 0.000 0.202 239 Q C 2.068 178.206 176.000 0.229 0.000 0.970 239 Q CA 1.171 56.983 55.803 0.016 0.000 0.855 239 Q CB -0.134 28.491 28.738 -0.188 0.000 0.911 239 Q HN 0.305 nan 8.270 nan 0.000 0.438 240 R N -1.238 119.336 120.500 0.122 0.000 2.070 240 R HA -0.189 4.152 4.340 0.001 0.000 0.233 240 R C 2.024 178.539 176.300 0.360 0.000 1.137 240 R CA 1.613 57.798 56.100 0.142 0.000 0.945 240 R CB -0.526 29.737 30.300 -0.062 0.000 0.845 240 R HN 0.405 nan 8.270 nan 0.000 0.430 241 Y N 0.376 120.947 120.300 0.451 0.000 2.207 241 Y HA -0.290 4.260 4.550 0.001 0.000 0.287 241 Y C 1.906 178.058 175.900 0.420 0.000 1.156 241 Y CA 1.848 60.278 58.100 0.551 0.000 1.182 241 Y CB -0.422 38.309 38.460 0.452 0.000 0.979 241 Y HN 0.136 nan 8.280 nan 0.000 0.521 242 F N -0.251 119.935 119.950 0.393 0.000 2.046 242 F HA -0.246 4.282 4.527 0.001 0.000 0.297 242 F C 2.140 178.117 175.800 0.295 0.000 1.123 242 F CA 2.014 60.210 58.000 0.327 0.000 1.199 242 F CB -1.110 38.052 39.000 0.270 0.000 0.972 242 F HN -0.118 nan 8.300 nan 0.000 0.474 243 V N 1.555 121.572 119.914 0.172 0.000 2.221 243 V HA -0.379 3.742 4.120 0.001 0.000 0.244 243 V C 2.495 178.518 176.094 -0.119 0.000 1.043 243 V CA 2.490 64.854 62.300 0.107 0.000 0.996 243 V CB -1.058 30.879 31.823 0.189 0.000 0.636 243 V HN 0.452 nan 8.190 nan 0.000 0.454 244 I N 0.547 121.039 120.570 -0.130 0.000 2.103 244 I HA -0.381 3.790 4.170 0.001 0.000 0.241 244 I C 2.617 178.496 176.117 -0.397 0.000 1.036 244 I CA 2.263 63.364 61.300 -0.332 0.000 1.300 244 I CB -0.804 36.871 38.000 -0.542 0.000 1.010 244 I HN 0.336 nan 8.210 nan 0.000 0.406 245 S N 0.527 116.038 115.700 -0.315 0.000 2.413 245 S HA -0.195 4.276 4.470 0.001 0.000 0.237 245 S C 1.310 175.728 174.600 -0.303 0.000 1.044 245 S CA 1.528 59.587 58.200 -0.236 0.000 1.024 245 S CB -0.408 62.718 63.200 -0.123 0.000 0.829 245 S HN 0.476 nan 8.310 nan 0.000 0.475 246 N N 0.409 118.813 118.700 -0.493 0.000 2.238 246 N HA 0.129 4.870 4.740 0.001 0.000 0.222 246 N C 0.819 175.798 175.510 -0.885 0.000 1.133 246 N CA 0.651 53.238 53.050 -0.771 0.000 0.854 246 N CB 0.874 38.590 38.487 -1.285 0.000 1.041 246 N HN 0.631 nan 8.380 nan 0.000 0.510 247 T N -3.255 110.959 114.554 -0.567 0.000 3.413 247 T HA -0.008 4.343 4.350 0.001 0.000 0.187 247 T C 1.790 176.304 174.700 -0.310 0.000 0.961 247 T CA 0.551 62.383 62.100 -0.447 0.000 1.085 247 T CB -0.371 68.302 68.868 -0.324 0.000 1.345 247 T HN 0.015 nan 8.240 nan 0.000 0.326 248 T N -0.512 113.872 114.554 -0.282 0.000 3.051 248 T HA 0.495 4.846 4.350 0.001 0.000 0.255 248 T C 1.413 175.969 174.700 -0.241 0.000 1.085 248 T CA 0.809 62.769 62.100 -0.233 0.000 1.109 248 T CB -0.846 67.889 68.868 -0.221 0.000 0.921 248 T HN 1.585 nan 8.240 nan 0.000 0.488 249 G N 0.691 109.303 108.800 -0.313 0.000 2.860 249 G HA2 -0.193 3.768 3.960 0.001 0.000 0.553 249 G HA3 -0.193 3.768 3.960 0.001 0.000 0.553 249 G C -0.269 174.438 174.900 -0.323 0.000 1.439 249 G CA -0.143 44.808 45.100 -0.249 0.000 0.879 249 G HN 0.368 nan 8.290 nan 0.000 0.545 250 Y N 0.363 120.589 120.300 -0.124 0.000 2.485 250 Y HA 0.212 4.763 4.550 0.001 0.000 0.260 250 Y C 2.340 178.218 175.900 -0.037 0.000 1.173 250 Y CA 0.397 58.444 58.100 -0.088 0.000 1.252 250 Y CB 0.333 38.731 38.460 -0.103 0.000 1.123 250 Y HN 0.477 nan 8.280 nan 0.000 0.524 251 N N -0.078 118.664 118.700 0.071 0.000 2.270 251 N HA -0.129 4.612 4.740 0.001 0.000 0.181 251 N C 0.375 175.906 175.510 0.035 0.000 1.016 251 N CA 0.698 53.783 53.050 0.058 0.000 0.870 251 N CB 0.031 38.535 38.487 0.028 0.000 0.979 251 N HN 0.158 nan 8.380 nan 0.000 0.431 252 D N 0.759 121.155 120.400 -0.007 0.000 2.412 252 D HA -0.004 4.637 4.640 0.001 0.000 0.257 252 D C 0.662 176.966 176.300 0.008 0.000 1.217 252 D CA 0.118 54.108 54.000 -0.016 0.000 0.897 252 D CB 0.600 41.367 40.800 -0.055 0.000 1.132 252 D HN 0.167 nan 8.370 nan 0.000 0.493 253 R N 3.058 123.573 120.500 0.026 0.000 2.120 253 R HA -0.143 4.198 4.340 0.001 0.000 0.234 253 R C 2.024 178.343 176.300 0.032 0.000 1.123 253 R CA 1.424 57.552 56.100 0.048 0.000 0.975 253 R CB -0.100 30.230 30.300 0.050 0.000 0.866 253 R HN 0.484 nan 8.270 nan 0.000 0.446 254 A N 0.807 123.632 122.820 0.009 0.000 1.873 254 A HA -0.096 4.225 4.320 0.001 0.000 0.215 254 A C 2.360 179.940 177.584 -0.008 0.000 1.186 254 A CA 1.344 53.381 52.037 0.001 0.000 0.616 254 A CB -0.490 18.503 19.000 -0.011 0.000 0.823 254 A HN 0.092 nan 8.150 nan 0.000 0.442 255 V N 0.109 120.002 119.914 -0.034 0.000 2.223 255 V HA -0.240 3.880 4.120 0.001 0.000 0.244 255 V C 2.463 178.543 176.094 -0.022 0.000 1.045 255 V CA 1.886 64.145 62.300 -0.067 0.000 1.000 255 V CB -1.153 30.580 31.823 -0.150 0.000 0.635 255 V HN 0.583 nan 8.190 nan 0.000 0.445 256 L N 0.821 122.052 121.223 0.013 0.000 2.089 256 L HA -0.243 4.098 4.340 0.001 0.000 0.213 256 L C 2.363 179.275 176.870 0.070 0.000 1.079 256 L CA 2.674 57.570 54.840 0.093 0.000 0.758 256 L CB -0.903 41.223 42.059 0.112 0.000 0.891 256 L HN 0.568 nan 8.230 nan 0.000 0.433 257 E N 0.069 120.300 120.200 0.051 0.000 2.017 257 E HA -0.287 4.063 4.350 0.001 0.000 0.193 257 E C 2.487 179.119 176.600 0.054 0.000 0.997 257 E CA 1.893 58.322 56.400 0.047 0.000 0.804 257 E CB -0.513 29.212 29.700 0.040 0.000 0.757 257 E HN 0.505 nan 8.360 nan 0.000 0.448 258 R N 0.139 120.668 120.500 0.048 0.000 2.096 258 R HA -0.212 4.129 4.340 0.001 0.000 0.240 258 R C 2.071 178.443 176.300 0.119 0.000 1.139 258 R CA 1.900 58.037 56.100 0.061 0.000 0.952 258 R CB -0.290 30.024 30.300 0.022 0.000 0.854 258 R HN 0.232 nan 8.270 nan 0.000 0.436 259 E N 0.201 120.482 120.200 0.135 0.000 2.051 259 E HA -0.148 4.203 4.350 0.001 0.000 0.192 259 E C 2.144 178.914 176.600 0.282 0.000 0.991 259 E CA 1.453 58.009 56.400 0.260 0.000 0.799 259 E CB -0.302 29.592 29.700 0.323 0.000 0.748 259 E HN 0.263 nan 8.360 nan 0.000 0.449 260 V N 1.968 121.970 119.914 0.147 0.000 2.343 260 V HA -0.252 3.868 4.120 0.001 0.000 0.247 260 V C 2.488 178.614 176.094 0.053 0.000 1.051 260 V CA 1.565 63.904 62.300 0.065 0.000 1.036 260 V CB -0.521 31.290 31.823 -0.019 0.000 0.654 260 V HN 0.180 nan 8.190 nan 0.000 0.451 261 Q N -0.713 119.129 119.800 0.071 0.000 2.020 261 Q HA -0.232 4.109 4.340 0.001 0.000 0.202 261 Q C 2.161 178.202 176.000 0.068 0.000 0.982 261 Q CA 2.268 58.098 55.803 0.044 0.000 0.838 261 Q CB -0.719 28.052 28.738 0.055 0.000 0.899 261 Q HN 0.772 nan 8.270 nan 0.000 0.423 262 Y N 1.879 122.201 120.300 0.036 0.000 2.114 262 Y HA -0.289 4.262 4.550 0.001 0.000 0.282 262 Y C 2.329 178.279 175.900 0.082 0.000 1.165 262 Y CA 2.306 60.439 58.100 0.054 0.000 1.148 262 Y CB -0.462 38.045 38.460 0.079 0.000 0.972 262 Y HN 0.118 nan 8.280 nan 0.000 0.504 263 T N 1.414 116.109 114.554 0.235 0.000 2.652 263 T HA -0.239 4.112 4.350 0.001 0.000 0.267 263 T C 2.023 176.619 174.700 -0.172 0.000 1.039 263 T CA 1.997 64.169 62.100 0.120 0.000 1.153 263 T CB -0.752 68.228 68.868 0.186 0.000 0.863 263 T HN 0.331 nan 8.240 nan 0.000 0.428 264 L N 0.700 121.814 121.223 -0.183 0.000 2.013 264 L HA -0.169 4.172 4.340 0.001 0.000 0.212 264 L C 2.839 179.551 176.870 -0.264 0.000 1.073 264 L CA 1.503 56.175 54.840 -0.281 0.000 0.753 264 L CB -0.555 41.378 42.059 -0.210 0.000 0.890 264 L HN 0.223 nan 8.230 nan 0.000 0.432 265 E N -0.183 119.893 120.200 -0.208 0.000 2.160 265 E HA -0.233 4.117 4.350 0.001 0.000 0.195 265 E C 2.139 178.601 176.600 -0.231 0.000 0.991 265 E CA 1.430 57.710 56.400 -0.200 0.000 0.810 265 E CB 0.004 29.596 29.700 -0.180 0.000 0.742 265 E HN 0.236 nan 8.360 nan 0.000 0.466 266 M N -0.345 119.079 119.600 -0.293 0.000 2.200 266 M HA -0.011 4.470 4.480 0.001 0.000 0.265 266 M C 2.307 178.484 176.300 -0.205 0.000 1.066 266 M CA 1.050 56.214 55.300 -0.227 0.000 1.127 266 M CB -0.693 31.817 32.600 -0.148 0.000 1.379 266 M HN 0.197 nan 8.290 nan 0.000 0.420 267 I N -0.276 120.095 120.570 -0.331 0.000 2.202 267 I HA -0.304 3.866 4.170 0.001 0.000 0.242 267 I C 2.455 178.433 176.117 -0.232 0.000 1.091 267 I CA 1.178 62.218 61.300 -0.434 0.000 1.368 267 I CB -0.418 37.067 38.000 -0.859 0.000 1.058 267 I HN 0.268 nan 8.210 nan 0.000 0.410 268 K N 0.653 120.920 120.400 -0.221 0.000 2.009 268 K HA -0.204 4.117 4.320 0.001 0.000 0.210 268 K C 2.002 178.594 176.600 -0.012 0.000 1.049 268 K CA 1.516 57.733 56.287 -0.117 0.000 0.929 268 K CB -0.184 32.238 32.500 -0.130 0.000 0.714 268 K HN 0.024 nan 8.250 nan 0.000 0.440 269 L N -0.088 121.106 121.223 -0.049 0.000 2.081 269 L HA -0.135 4.206 4.340 0.001 0.000 0.212 269 L C 0.475 177.360 176.870 0.025 0.000 1.080 269 L CA 1.502 56.333 54.840 -0.014 0.000 0.754 269 L CB -0.122 41.908 42.059 -0.049 0.000 0.893 269 L HN -0.015 nan 8.230 nan 0.000 0.433 270 V N -0.270 119.658 119.914 0.023 0.000 2.666 270 V HA 0.176 4.297 4.120 0.001 0.000 0.261 270 V C -1.533 174.624 176.094 0.105 0.000 0.892 270 V CA -0.757 61.591 62.300 0.080 0.000 0.937 270 V CB 1.060 32.923 31.823 0.068 0.000 1.063 270 V HN 0.036 nan 8.190 nan 0.000 0.494 271 P HA -0.199 nan 4.420 nan 0.000 0.218 271 P C 0.762 178.220 177.300 0.263 0.000 1.146 271 P CA 1.589 64.817 63.100 0.214 0.000 0.820 271 P CB 0.265 32.138 31.700 0.289 0.000 0.778 272 H N -1.745 117.513 119.070 0.314 0.000 2.529 272 H HA 0.149 4.705 4.556 0.001 0.000 0.277 272 H C 0.569 176.012 175.328 0.191 0.000 1.004 272 H CA -0.204 56.068 56.048 0.373 0.000 1.167 272 H CB -0.705 29.238 29.762 0.303 0.000 1.445 272 H HN 0.092 nan 8.280 nan 0.000 0.554 273 N N 1.302 120.094 118.700 0.154 0.000 2.482 273 N HA -0.056 4.685 4.740 0.001 0.000 0.242 273 N C 1.184 176.625 175.510 -0.116 0.000 1.100 273 N CA -0.010 53.054 53.050 0.023 0.000 0.946 273 N CB 0.492 38.999 38.487 0.032 0.000 1.227 273 N HN 0.351 nan 8.380 nan 0.000 0.508 274 E N 2.107 122.111 120.200 -0.327 0.000 2.130 274 E HA -0.243 4.108 4.350 0.001 0.000 0.196 274 E C 0.975 177.438 176.600 -0.228 0.000 0.998 274 E CA 1.220 57.337 56.400 -0.471 0.000 0.806 274 E CB 0.097 29.500 29.700 -0.495 0.000 0.738 274 E HN 0.640 nan 8.360 nan 0.000 0.459 275 S N 0.202 115.757 115.700 -0.242 0.000 2.374 275 S HA -0.244 4.227 4.470 0.001 0.000 0.227 275 S C 1.976 176.118 174.600 -0.764 0.000 1.037 275 S CA 1.217 59.179 58.200 -0.396 0.000 1.024 275 S CB -0.341 62.665 63.200 -0.324 0.000 0.861 275 S HN 0.533 nan 8.310 nan 0.000 0.456 276 A N 0.378 122.701 122.820 -0.829 0.000 1.902 276 A HA -0.112 4.209 4.320 0.001 0.000 0.217 276 A C 1.826 179.079 177.584 -0.552 0.000 1.181 276 A CA 1.348 52.777 52.037 -1.015 0.000 0.623 276 A CB -1.072 17.502 19.000 -0.710 0.000 0.818 276 A HN 0.665 nan 8.150 nan 0.000 0.443 277 W N 0.374 121.465 121.300 -0.348 0.000 2.333 277 W HA -0.203 4.458 4.660 0.001 0.000 0.316 277 W C 2.163 178.647 176.519 -0.059 0.000 1.215 277 W CA 1.498 58.745 57.345 -0.163 0.000 1.278 277 W CB -0.600 28.788 29.460 -0.120 0.000 1.154 277 W HN 0.360 nan 8.180 nan 0.000 0.486 278 N N -0.860 117.896 118.700 0.095 0.000 2.094 278 N HA -0.284 4.457 4.740 0.001 0.000 0.191 278 N C 1.382 176.898 175.510 0.011 0.000 1.023 278 N CA 1.854 54.922 53.050 0.031 0.000 0.857 278 N CB -1.107 37.351 38.487 -0.049 0.000 1.013 278 N HN 0.186 nan 8.380 nan 0.000 0.426 279 Y N 0.850 121.018 120.300 -0.220 0.000 2.145 279 Y HA -0.102 4.449 4.550 0.001 0.000 0.286 279 Y C 2.160 178.033 175.900 -0.045 0.000 1.145 279 Y CA 1.004 59.019 58.100 -0.142 0.000 1.148 279 Y CB -0.658 37.637 38.460 -0.274 0.000 0.981 279 Y HN 0.057 nan 8.280 nan 0.000 0.507 280 L N 1.000 122.210 121.223 -0.021 0.000 2.012 280 L HA -0.221 4.120 4.340 0.001 0.000 0.210 280 L C 2.471 179.385 176.870 0.074 0.000 1.073 280 L CA 2.315 57.138 54.840 -0.028 0.000 0.748 280 L CB -0.890 41.130 42.059 -0.065 0.000 0.891 280 L HN 0.250 nan 8.230 nan 0.000 0.431 281 K N -1.068 119.467 120.400 0.224 0.000 2.025 281 K HA -0.112 4.209 4.320 0.001 0.000 0.207 281 K C 2.012 178.574 176.600 -0.063 0.000 1.049 281 K CA 1.334 57.695 56.287 0.124 0.000 0.933 281 K CB -0.659 31.879 32.500 0.064 0.000 0.714 281 K HN 0.472 nan 8.250 nan 0.000 0.438 282 G N 1.925 110.652 108.800 -0.121 0.000 2.442 282 G HA2 -0.230 3.731 3.960 0.001 0.000 0.219 282 G HA3 -0.230 3.731 3.960 0.001 0.000 0.219 282 G C 1.483 176.237 174.900 -0.244 0.000 1.141 282 G CA 1.174 46.150 45.100 -0.206 0.000 0.763 282 G HN 0.562 nan 8.290 nan 0.000 0.554 283 I N -2.689 117.673 120.570 -0.346 0.000 3.251 283 I HA 0.299 4.470 4.170 0.001 0.000 0.277 283 I C 1.925 177.881 176.117 -0.269 0.000 1.268 283 I CA 0.643 61.673 61.300 -0.450 0.000 1.449 283 I CB 0.035 37.634 38.000 -0.669 0.000 1.083 283 I HN 0.089 nan 8.210 nan 0.000 0.464 284 L N 0.430 121.545 121.223 -0.181 0.000 2.547 284 L HA 0.082 4.423 4.340 0.001 0.000 0.218 284 L C 2.666 179.519 176.870 -0.029 0.000 1.048 284 L CA 0.516 55.268 54.840 -0.146 0.000 0.859 284 L CB -0.441 41.509 42.059 -0.181 0.000 1.128 284 L HN 0.277 nan 8.230 nan 0.000 0.483 285 Q N 0.719 120.490 119.800 -0.049 0.000 2.012 285 Q HA -0.306 4.035 4.340 0.001 0.000 0.211 285 Q C 1.184 177.181 176.000 -0.005 0.000 1.009 285 Q CA 2.426 58.204 55.803 -0.041 0.000 0.866 285 Q CB -0.586 28.103 28.738 -0.081 0.000 0.945 285 Q HN 0.351 nan 8.270 nan 0.000 0.414 286 D N -0.111 120.282 120.400 -0.011 0.000 2.178 286 D HA -0.091 4.550 4.640 0.001 0.000 0.201 286 D C 1.997 178.321 176.300 0.041 0.000 0.980 286 D CA 0.789 54.795 54.000 0.010 0.000 0.842 286 D CB -0.109 40.694 40.800 0.005 0.000 0.948 286 D HN 0.226 nan 8.370 nan 0.000 0.472 287 R N -0.019 120.524 120.500 0.072 0.000 2.276 287 R HA 0.169 4.509 4.340 0.001 0.000 0.203 287 R C 0.725 177.110 176.300 0.141 0.000 1.017 287 R CA 0.370 56.541 56.100 0.118 0.000 1.010 287 R CB -0.006 30.402 30.300 0.181 0.000 0.900 287 R HN 0.164 nan 8.270 nan 0.000 0.469 288 G N 0.660 109.547 108.800 0.144 0.000 3.353 288 G HA2 -0.132 3.828 3.960 0.001 0.000 0.682 288 G HA3 -0.132 3.828 3.960 0.001 0.000 0.682 288 G C 0.428 175.469 174.900 0.236 0.000 1.192 288 G CA -0.652 44.528 45.100 0.133 0.000 1.111 288 G HN 0.128 nan 8.290 nan 0.000 0.493 289 L N 1.698 123.019 121.223 0.164 0.000 2.046 289 L HA -0.127 4.214 4.340 0.001 0.000 0.208 289 L C 3.155 180.157 176.870 0.219 0.000 1.077 289 L CA 2.230 57.194 54.840 0.207 0.000 0.747 289 L CB -0.521 41.588 42.059 0.084 0.000 0.896 289 L HN 0.867 nan 8.230 nan 0.000 0.432 290 S N -0.463 115.312 115.700 0.125 0.000 2.440 290 S HA -0.256 4.214 4.470 0.001 0.000 0.238 290 S C 1.880 176.507 174.600 0.046 0.000 1.010 290 S CA 1.182 59.434 58.200 0.088 0.000 0.972 290 S CB -0.387 62.849 63.200 0.060 0.000 0.774 290 S HN 0.395 nan 8.310 nan 0.000 0.501 291 K N 0.257 120.663 120.400 0.010 0.000 2.439 291 K HA -0.033 4.288 4.320 0.001 0.000 0.197 291 K C -0.745 175.594 176.600 -0.435 0.000 1.041 291 K CA 0.554 56.703 56.287 -0.231 0.000 0.970 291 K CB 0.025 32.318 32.500 -0.344 0.000 0.773 291 K HN 0.553 nan 8.250 nan 0.000 0.479 292 Y N 0.850 121.174 120.300 0.039 0.000 2.805 292 Y HA 0.247 4.798 4.550 0.001 0.000 0.339 292 Y C -1.757 174.170 175.900 0.044 0.000 1.012 292 Y CA -2.558 55.566 58.100 0.040 0.000 1.262 292 Y CB 1.376 39.863 38.460 0.046 0.000 1.100 292 Y HN 0.021 nan 8.280 nan 0.000 0.559 293 P HA -0.173 nan 4.420 nan 0.000 0.215 293 P C 0.719 178.075 177.300 0.093 0.000 1.157 293 P CA 1.492 64.648 63.100 0.094 0.000 0.868 293 P CB 0.625 32.359 31.700 0.057 0.000 0.788 294 N N 0.418 119.173 118.700 0.090 0.000 2.037 294 N HA -0.181 4.560 4.740 0.001 0.000 0.196 294 N C 1.952 177.497 175.510 0.059 0.000 1.034 294 N CA 1.008 54.098 53.050 0.068 0.000 0.861 294 N CB -1.393 37.132 38.487 0.064 0.000 1.039 294 N HN 0.106 nan 8.380 nan 0.000 0.427 295 L N 1.219 122.488 121.223 0.076 0.000 1.997 295 L HA -0.173 4.168 4.340 0.001 0.000 0.216 295 L C 2.162 179.057 176.870 0.041 0.000 1.074 295 L CA 1.452 56.317 54.840 0.041 0.000 0.763 295 L CB -1.067 41.030 42.059 0.064 0.000 0.890 295 L HN 0.187 nan 8.230 nan 0.000 0.434 296 L N 0.146 121.415 121.223 0.077 0.000 2.051 296 L HA -0.289 4.052 4.340 0.001 0.000 0.214 296 L C 2.223 179.117 176.870 0.040 0.000 1.076 296 L CA 2.097 56.972 54.840 0.058 0.000 0.758 296 L CB -1.218 40.881 42.059 0.066 0.000 0.890 296 L HN 0.512 nan 8.230 nan 0.000 0.433 297 N N -0.708 118.017 118.700 0.042 0.000 2.197 297 N HA -0.123 4.617 4.740 0.001 0.000 0.184 297 N C 1.669 177.189 175.510 0.016 0.000 1.030 297 N CA 1.249 54.320 53.050 0.035 0.000 0.851 297 N CB -0.288 38.221 38.487 0.038 0.000 1.003 297 N HN 0.557 nan 8.380 nan 0.000 0.430 298 Q N 0.604 120.406 119.800 0.003 0.000 2.522 298 Q HA -0.050 4.291 4.340 0.001 0.000 0.216 298 Q C 1.667 177.642 176.000 -0.041 0.000 0.986 298 Q CA 0.689 56.479 55.803 -0.022 0.000 0.901 298 Q CB -0.003 28.714 28.738 -0.036 0.000 0.954 298 Q HN 0.435 nan 8.270 nan 0.000 0.502 299 L N -0.777 120.432 121.223 -0.023 0.000 2.349 299 L HA 0.009 4.350 4.340 0.001 0.000 0.200 299 L C 1.301 178.182 176.870 0.019 0.000 1.064 299 L CA 0.071 54.904 54.840 -0.012 0.000 0.821 299 L CB -0.314 41.744 42.059 -0.000 0.000 1.027 299 L HN 0.235 nan 8.230 nan 0.000 0.476 300 L N -2.411 118.827 121.223 0.025 0.000 2.798 300 L HA 0.137 4.478 4.340 0.001 0.000 0.254 300 L C 0.023 176.916 176.870 0.037 0.000 1.176 300 L CA 1.119 55.981 54.840 0.037 0.000 0.991 300 L CB -1.078 41.010 42.059 0.048 0.000 1.225 300 L HN 0.030 nan 8.230 nan 0.000 0.420 301 D N -0.983 119.436 120.400 0.031 0.000 2.525 301 D HA 0.270 4.910 4.640 0.001 0.000 0.231 301 D C 1.202 177.530 176.300 0.047 0.000 1.216 301 D CA 0.201 54.221 54.000 0.032 0.000 0.813 301 D CB 0.445 41.255 40.800 0.017 0.000 1.108 301 D HN 0.352 nan 8.370 nan 0.000 0.524 302 L N -0.038 121.221 121.223 0.060 0.000 2.966 302 L HA 0.197 4.538 4.340 0.001 0.000 0.262 302 L C 1.765 178.755 176.870 0.200 0.000 1.165 302 L CA -0.133 54.786 54.840 0.133 0.000 0.978 302 L CB 0.322 42.348 42.059 -0.056 0.000 1.337 302 L HN -0.120 nan 8.230 nan 0.000 0.563 303 Q N 1.274 121.141 119.800 0.111 0.000 2.082 303 Q HA -0.204 4.137 4.340 0.001 0.000 0.211 303 Q C -0.351 175.697 176.000 0.080 0.000 1.002 303 Q CA 2.283 58.136 55.803 0.084 0.000 0.868 303 Q CB -1.245 27.524 28.738 0.052 0.000 0.931 303 Q HN 0.416 nan 8.270 nan 0.000 0.414 304 P HA -0.083 nan 4.420 nan 0.000 0.213 304 P C 1.462 178.780 177.300 0.030 0.000 1.170 304 P CA 2.047 65.174 63.100 0.045 0.000 0.889 304 P CB -0.247 31.477 31.700 0.039 0.000 0.782 305 S N -2.608 113.119 115.700 0.045 0.000 2.561 305 S HA -0.059 4.412 4.470 0.001 0.000 0.225 305 S C 0.983 175.356 174.600 -0.377 0.000 0.977 305 S CA 0.870 59.000 58.200 -0.118 0.000 0.926 305 S CB -1.061 62.076 63.200 -0.105 0.000 0.769 305 S HN 0.262 nan 8.310 nan 0.000 0.533 306 H N -0.604 118.500 119.070 0.056 0.000 3.580 306 H HA 0.392 4.949 4.556 0.001 0.000 0.245 306 H C 0.997 176.358 175.328 0.055 0.000 1.015 306 H CA 0.020 56.113 56.048 0.076 0.000 1.113 306 H CB -0.286 29.529 29.762 0.089 0.000 1.469 306 H HN 0.314 nan 8.280 nan 0.000 0.554 307 S N 2.550 118.332 115.700 0.137 0.000 3.304 307 S HA -0.153 4.318 4.470 0.001 0.000 0.155 307 S C 0.637 175.230 174.600 -0.012 0.000 0.508 307 S CA 0.425 58.652 58.200 0.045 0.000 1.461 307 S CB -1.282 61.931 63.200 0.022 0.000 0.909 307 S HN 0.542 nan 8.310 nan 0.000 0.366 308 S N 1.734 117.411 115.700 -0.038 0.000 2.598 308 S HA 0.216 4.687 4.470 0.001 0.000 0.256 308 S C -1.112 173.346 174.600 -0.236 0.000 1.350 308 S CA -0.708 57.428 58.200 -0.106 0.000 0.984 308 S CB 0.161 63.144 63.200 -0.361 0.000 0.930 308 S HN 0.356 nan 8.310 nan 0.000 0.577 309 P HA -0.055 nan 4.420 nan 0.000 0.230 309 P C 0.715 177.743 177.300 -0.453 0.000 1.158 309 P CA 1.134 64.011 63.100 -0.372 0.000 0.769 309 P CB -0.242 31.240 31.700 -0.363 0.000 0.807 310 Y N -0.516 119.532 120.300 -0.421 0.000 2.314 310 Y HA -0.041 4.510 4.550 0.001 0.000 0.293 310 Y C 2.655 177.892 175.900 -1.104 0.000 1.129 310 Y CA 0.294 57.909 58.100 -0.809 0.000 1.201 310 Y CB -0.493 37.211 38.460 -1.261 0.000 0.999 310 Y HN -0.120 nan 8.280 nan 0.000 0.541 311 L N -0.604 120.158 121.223 -0.768 0.000 2.127 311 L HA -0.150 4.191 4.340 0.001 0.000 0.203 311 L C 2.007 178.755 176.870 -0.203 0.000 1.080 311 L CA 0.670 55.196 54.840 -0.524 0.000 0.768 311 L CB -0.208 41.753 42.059 -0.162 0.000 0.924 311 L HN 0.173 nan 8.230 nan 0.000 0.444 312 I N 0.745 121.193 120.570 -0.202 0.000 2.163 312 I HA -0.288 3.882 4.170 0.001 0.000 0.243 312 I C 2.856 178.864 176.117 -0.181 0.000 1.085 312 I CA 1.649 62.846 61.300 -0.171 0.000 1.347 312 I CB -1.720 36.152 38.000 -0.213 0.000 1.044 312 I HN 0.311 nan 8.210 nan 0.000 0.408 313 A N 0.119 122.829 122.820 -0.184 0.000 1.902 313 A HA -0.248 4.073 4.320 0.001 0.000 0.217 313 A C 2.337 179.946 177.584 0.043 0.000 1.181 313 A CA 1.348 53.347 52.037 -0.063 0.000 0.623 313 A CB -1.052 18.011 19.000 0.106 0.000 0.818 313 A HN 0.366 nan 8.150 nan 0.000 0.443 314 F N 0.382 120.262 119.950 -0.117 0.000 2.146 314 F HA -0.105 4.423 4.527 0.001 0.000 0.298 314 F C 1.998 177.749 175.800 -0.082 0.000 1.096 314 F CA 1.403 59.379 58.000 -0.041 0.000 1.275 314 F CB -0.142 38.864 39.000 0.010 0.000 1.008 314 F HN 0.134 nan 8.300 nan 0.000 0.480 315 L N -0.551 120.725 121.223 0.089 0.000 1.963 315 L HA -0.321 4.019 4.340 0.001 0.000 0.220 315 L C 2.380 179.062 176.870 -0.312 0.000 1.076 315 L CA 1.656 56.401 54.840 -0.157 0.000 0.772 315 L CB -1.202 40.749 42.059 -0.180 0.000 0.892 315 L HN -0.032 nan 8.230 nan 0.000 0.435 316 V N -0.269 119.562 119.914 -0.137 0.000 2.439 316 V HA -0.352 3.769 4.120 0.001 0.000 0.253 316 V C 2.191 178.291 176.094 0.010 0.000 1.074 316 V CA 1.947 64.253 62.300 0.010 0.000 1.076 316 V CB -0.642 31.199 31.823 0.030 0.000 0.664 316 V HN 0.483 nan 8.190 nan 0.000 0.461 317 D N -0.057 120.304 120.400 -0.065 0.000 2.123 317 D HA -0.132 4.509 4.640 0.001 0.000 0.196 317 D C 2.060 178.284 176.300 -0.127 0.000 0.992 317 D CA 1.519 55.443 54.000 -0.128 0.000 0.833 317 D CB -0.086 40.487 40.800 -0.378 0.000 0.954 317 D HN 0.449 nan 8.370 nan 0.000 0.455 318 I N -0.095 120.375 120.570 -0.167 0.000 2.202 318 I HA -0.283 3.888 4.170 0.001 0.000 0.242 318 I C 2.299 178.413 176.117 -0.006 0.000 1.091 318 I CA 0.945 62.189 61.300 -0.094 0.000 1.368 318 I CB -0.469 37.470 38.000 -0.102 0.000 1.058 318 I HN 0.055 nan 8.210 nan 0.000 0.410 319 Y N 1.130 121.454 120.300 0.040 0.000 2.128 319 Y HA -0.280 4.270 4.550 0.001 0.000 0.284 319 Y C 2.639 178.558 175.900 0.032 0.000 1.154 319 Y CA 1.094 59.215 58.100 0.036 0.000 1.149 319 Y CB -0.432 38.044 38.460 0.026 0.000 0.976 319 Y HN 0.162 nan 8.280 nan 0.000 0.505 320 E N -0.248 120.064 120.200 0.187 0.000 2.171 320 E HA -0.263 4.088 4.350 0.001 0.000 0.197 320 E C 1.594 178.236 176.600 0.071 0.000 0.997 320 E CA 1.377 57.842 56.400 0.108 0.000 0.810 320 E CB -0.137 29.608 29.700 0.076 0.000 0.738 320 E HN 0.408 nan 8.360 nan 0.000 0.467 321 D N -0.340 120.097 120.400 0.062 0.000 2.289 321 D HA -0.022 4.619 4.640 0.001 0.000 0.207 321 D C 1.741 178.073 176.300 0.054 0.000 0.966 321 D CA 0.523 54.550 54.000 0.045 0.000 0.868 321 D CB 0.231 41.053 40.800 0.037 0.000 0.943 321 D HN 0.190 nan 8.370 nan 0.000 0.514 322 M N -0.381 119.271 119.600 0.086 0.000 2.193 322 M HA 0.018 4.499 4.480 0.001 0.000 0.265 322 M C 2.027 178.362 176.300 0.058 0.000 1.071 322 M CA 0.703 56.054 55.300 0.086 0.000 1.140 322 M CB 0.001 32.685 32.600 0.141 0.000 1.369 322 M HN -0.074 nan 8.290 nan 0.000 0.423 323 L N 0.019 121.286 121.223 0.072 0.000 2.633 323 L HA -0.129 4.212 4.340 0.001 0.000 0.235 323 L C 1.872 178.708 176.870 -0.055 0.000 1.163 323 L CA 0.473 55.329 54.840 0.026 0.000 0.859 323 L CB -0.500 41.630 42.059 0.118 0.000 0.973 323 L HN 0.327 nan 8.230 nan 0.000 0.451 324 E N 0.442 120.631 120.200 -0.018 0.000 2.192 324 E HA -0.038 4.313 4.350 0.001 0.000 0.196 324 E C 1.483 178.065 176.600 -0.030 0.000 0.922 324 E CA 0.494 56.877 56.400 -0.029 0.000 0.924 324 E CB 0.246 29.943 29.700 -0.004 0.000 0.911 324 E HN 0.175 nan 8.360 nan 0.000 0.478 325 N N 0.598 119.291 118.700 -0.011 0.000 2.461 325 N HA 0.061 4.802 4.740 0.001 0.000 0.188 325 N C -0.986 174.514 175.510 -0.016 0.000 1.134 325 N CA 0.266 53.309 53.050 -0.012 0.000 0.878 325 N CB 0.208 38.694 38.487 -0.003 0.000 0.972 325 N HN 0.100 nan 8.380 nan 0.000 0.456 326 Q N -0.578 119.208 119.800 -0.024 0.000 2.667 326 Q HA -0.161 4.180 4.340 0.001 0.000 0.210 326 Q C -1.054 174.947 176.000 0.001 0.000 1.417 326 Q CA 0.292 56.081 55.803 -0.025 0.000 0.607 326 Q CB -1.817 26.901 28.738 -0.034 0.000 0.739 326 Q HN 0.542 nan 8.270 nan 0.000 0.315 327 C N 0.413 119.725 119.300 0.019 0.000 2.707 327 C HA 0.668 5.129 4.460 0.001 0.000 0.313 327 C C 0.091 175.101 174.990 0.033 0.000 1.209 327 C CA -1.190 57.846 59.018 0.031 0.000 1.635 327 C CB 1.606 29.376 27.740 0.051 0.000 2.206 327 C HN 0.689 nan 8.230 nan 0.000 0.485 328 D N 2.478 122.894 120.400 0.028 0.000 2.506 328 D HA 0.077 4.718 4.640 0.001 0.000 0.234 328 D C 0.371 176.686 176.300 0.024 0.000 1.143 328 D CA 1.266 55.280 54.000 0.023 0.000 0.871 328 D CB 0.154 40.965 40.800 0.018 0.000 1.190 328 D HN 0.759 nan 8.370 nan 0.000 0.459 329 N N 1.322 120.032 118.700 0.017 0.000 2.815 329 N HA -0.179 4.561 4.740 0.001 0.000 0.248 329 N C 0.513 176.028 175.510 0.007 0.000 1.110 329 N CA 0.353 53.406 53.050 0.004 0.000 0.699 329 N CB -0.906 37.578 38.487 -0.005 0.000 1.040 329 N HN 0.472 nan 8.380 nan 0.000 0.555 330 K N 0.790 121.218 120.400 0.046 0.000 2.293 330 K HA -0.197 4.123 4.320 0.001 0.000 0.204 330 K C 1.830 178.443 176.600 0.020 0.000 1.045 330 K CA 1.611 57.970 56.287 0.119 0.000 0.933 330 K CB 0.076 32.720 32.500 0.239 0.000 0.736 330 K HN 0.519 nan 8.250 nan 0.000 0.463 331 E N 0.473 120.641 120.200 -0.052 0.000 2.166 331 E HA -0.148 4.203 4.350 0.001 0.000 0.192 331 E C 1.616 178.138 176.600 -0.129 0.000 0.967 331 E CA 0.438 56.761 56.400 -0.129 0.000 0.840 331 E CB 0.110 29.748 29.700 -0.103 0.000 0.795 331 E HN 0.167 nan 8.360 nan 0.000 0.470 332 D N 0.927 121.268 120.400 -0.098 0.000 2.149 332 D HA -0.176 4.464 4.640 0.001 0.000 0.198 332 D C 1.919 178.106 176.300 -0.188 0.000 0.990 332 D CA 0.896 54.828 54.000 -0.112 0.000 0.839 332 D CB 0.005 40.760 40.800 -0.074 0.000 0.948 332 D HN 0.206 nan 8.370 nan 0.000 0.460 333 I N 1.002 121.452 120.570 -0.201 0.000 2.133 333 I HA -0.213 3.958 4.170 0.001 0.000 0.238 333 I C 2.813 178.697 176.117 -0.388 0.000 1.074 333 I CA 0.522 61.603 61.300 -0.364 0.000 1.342 333 I CB -1.401 36.490 38.000 -0.181 0.000 1.053 333 I HN 0.163 nan 8.210 nan 0.000 0.404 334 L N 1.034 122.119 121.223 -0.230 0.000 2.054 334 L HA -0.332 4.009 4.340 0.001 0.000 0.220 334 L C 2.385 179.133 176.870 -0.203 0.000 1.081 334 L CA 1.866 56.584 54.840 -0.204 0.000 0.780 334 L CB -0.385 41.519 42.059 -0.260 0.000 0.893 334 L HN 0.409 nan 8.230 nan 0.000 0.438 335 N N -0.245 118.333 118.700 -0.203 0.000 2.270 335 N HA -0.160 4.581 4.740 0.001 0.000 0.181 335 N C 1.643 177.043 175.510 -0.183 0.000 1.016 335 N CA 1.120 54.072 53.050 -0.164 0.000 0.870 335 N CB -0.091 38.316 38.487 -0.134 0.000 0.979 335 N HN 0.465 nan 8.380 nan 0.000 0.431 336 K N 0.873 121.094 120.400 -0.298 0.000 2.148 336 K HA 0.056 4.377 4.320 0.001 0.000 0.204 336 K C 2.050 178.515 176.600 -0.225 0.000 1.050 336 K CA 1.031 57.116 56.287 -0.337 0.000 0.942 336 K CB 0.046 32.137 32.500 -0.682 0.000 0.724 336 K HN 0.093 nan 8.250 nan 0.000 0.446 337 A N 1.301 123.962 122.820 -0.264 0.000 1.874 337 A HA -0.018 4.302 4.320 0.001 0.000 0.214 337 A C 2.107 179.672 177.584 -0.031 0.000 1.189 337 A CA 0.809 52.847 52.037 0.001 0.000 0.615 337 A CB -0.504 18.517 19.000 0.035 0.000 0.830 337 A HN 0.091 nan 8.150 nan 0.000 0.443 338 L N -0.354 120.826 121.223 -0.073 0.000 2.017 338 L HA -0.218 4.123 4.340 0.001 0.000 0.208 338 L C 2.676 179.504 176.870 -0.071 0.000 1.073 338 L CA 1.909 56.708 54.840 -0.067 0.000 0.745 338 L CB -0.692 41.322 42.059 -0.076 0.000 0.894 338 L HN 0.670 nan 8.230 nan 0.000 0.432 339 E N 1.003 121.158 120.200 -0.076 0.000 2.086 339 E HA -0.271 4.079 4.350 0.001 0.000 0.200 339 E C 2.302 178.853 176.600 -0.082 0.000 1.012 339 E CA 1.629 57.988 56.400 -0.070 0.000 0.812 339 E CB -0.174 29.488 29.700 -0.064 0.000 0.743 339 E HN 0.472 nan 8.360 nan 0.000 0.453 340 L N 0.330 121.504 121.223 -0.082 0.000 2.056 340 L HA -0.208 4.133 4.340 0.001 0.000 0.207 340 L C 2.902 179.616 176.870 -0.261 0.000 1.078 340 L CA 1.121 55.878 54.840 -0.138 0.000 0.749 340 L CB -0.413 41.598 42.059 -0.080 0.000 0.901 340 L HN 0.407 nan 8.230 nan 0.000 0.433 341 C N -0.285 118.885 119.300 -0.217 0.000 2.413 341 C HA -0.177 4.284 4.460 0.001 0.000 0.277 341 C C 2.733 177.617 174.990 -0.177 0.000 1.265 341 C CA 0.916 59.789 59.018 -0.241 0.000 1.752 341 C CB -0.663 27.058 27.740 -0.032 0.000 1.998 341 C HN 0.488 nan 8.230 nan 0.000 0.489 342 E N 0.706 120.838 120.200 -0.114 0.000 2.216 342 E HA 0.019 4.370 4.350 0.001 0.000 0.192 342 E C 1.870 178.414 176.600 -0.094 0.000 0.988 342 E CA 0.726 57.083 56.400 -0.072 0.000 0.834 342 E CB -0.276 29.395 29.700 -0.048 0.000 0.772 342 E HN 0.594 nan 8.360 nan 0.000 0.479 343 I N 0.042 120.532 120.570 -0.134 0.000 2.394 343 I HA -0.239 3.932 4.170 0.001 0.000 0.251 343 I C 1.910 177.930 176.117 -0.161 0.000 1.136 343 I CA 0.707 61.931 61.300 -0.127 0.000 1.425 343 I CB -0.169 37.752 38.000 -0.131 0.000 1.079 343 I HN 0.147 nan 8.210 nan 0.000 0.425 344 L N 0.571 121.627 121.223 -0.278 0.000 2.034 344 L HA -0.050 4.291 4.340 0.001 0.000 0.203 344 L C 2.676 179.479 176.870 -0.111 0.000 1.074 344 L CA 1.158 55.785 54.840 -0.354 0.000 0.748 344 L CB -0.723 40.736 42.059 -1.000 0.000 0.905 344 L HN 0.136 nan 8.230 nan 0.000 0.439 345 A N -1.087 121.710 122.820 -0.037 0.000 2.248 345 A HA -0.107 4.214 4.320 0.001 0.000 0.210 345 A C 2.100 179.722 177.584 0.064 0.000 1.174 345 A CA 1.311 53.431 52.037 0.138 0.000 0.750 345 A CB -0.150 18.962 19.000 0.186 0.000 0.780 345 A HN 0.210 nan 8.150 nan 0.000 0.478 346 K N -1.934 118.471 120.400 0.008 0.000 2.504 346 K HA 0.164 4.485 4.320 0.001 0.000 0.203 346 K C 1.354 177.949 176.600 -0.008 0.000 1.350 346 K CA 0.892 57.180 56.287 0.002 0.000 0.953 346 K CB 0.570 33.064 32.500 -0.010 0.000 1.243 346 K HN 0.605 nan 8.250 nan 0.000 0.534 347 E N 0.139 120.323 120.200 -0.027 0.000 2.502 347 E HA 0.102 4.453 4.350 0.001 0.000 0.206 347 E C 0.673 177.253 176.600 -0.034 0.000 0.821 347 E CA 0.201 56.584 56.400 -0.028 0.000 1.354 347 E CB 0.837 30.516 29.700 -0.035 0.000 1.336 347 E HN -0.044 nan 8.360 nan 0.000 0.675 348 K N 0.089 120.454 120.400 -0.058 0.000 2.355 348 K HA 0.116 4.437 4.320 0.001 0.000 0.198 348 K C -0.269 176.298 176.600 -0.056 0.000 1.039 348 K CA 0.283 56.528 56.287 -0.070 0.000 1.075 348 K CB 0.820 33.256 32.500 -0.107 0.000 0.870 348 K HN -0.120 nan 8.250 nan 0.000 0.540 349 D N 0.377 120.775 120.400 -0.004 0.000 3.216 349 D HA -0.008 4.633 4.640 0.001 0.000 0.348 349 D C 0.798 177.195 176.300 0.161 0.000 1.407 349 D CA 0.083 54.140 54.000 0.096 0.000 0.744 349 D CB 0.455 41.382 40.800 0.212 0.000 1.264 349 D HN 0.066 nan 8.370 nan 0.000 0.543 350 T N -1.735 112.872 114.554 0.088 0.000 2.849 350 T HA -0.204 4.147 4.350 0.001 0.000 0.270 350 T C 1.896 176.651 174.700 0.092 0.000 1.066 350 T CA 0.532 62.685 62.100 0.087 0.000 1.130 350 T CB -0.067 68.829 68.868 0.046 0.000 0.864 350 T HN 0.222 nan 8.240 nan 0.000 0.481 351 I N 0.947 121.565 120.570 0.081 0.000 2.493 351 I HA 0.118 4.289 4.170 0.001 0.000 0.254 351 I C 2.144 178.302 176.117 0.068 0.000 1.160 351 I CA 0.832 62.168 61.300 0.059 0.000 1.445 351 I CB -0.210 37.814 38.000 0.040 0.000 1.086 351 I HN 0.078 nan 8.210 nan 0.000 0.433 352 R N 0.071 120.647 120.500 0.128 0.000 2.552 352 R HA 0.083 4.424 4.340 0.001 0.000 0.314 352 R C 1.896 178.316 176.300 0.200 0.000 1.041 352 R CA -0.034 56.130 56.100 0.106 0.000 1.076 352 R CB 0.073 30.405 30.300 0.053 0.000 1.290 352 R HN 0.381 nan 8.270 nan 0.000 0.563 353 K N 0.529 121.054 120.400 0.209 0.000 2.074 353 K HA -0.172 4.148 4.320 0.001 0.000 0.209 353 K C 0.912 177.608 176.600 0.162 0.000 1.048 353 K CA 1.276 57.691 56.287 0.214 0.000 0.926 353 K CB 0.052 32.633 32.500 0.135 0.000 0.713 353 K HN 0.004 nan 8.250 nan 0.000 0.444 354 E N 0.092 120.356 120.200 0.106 0.000 2.338 354 E HA -0.155 4.195 4.350 0.001 0.000 0.197 354 E C 1.687 178.345 176.600 0.097 0.000 1.007 354 E CA 0.803 57.253 56.400 0.084 0.000 0.849 354 E CB -0.206 29.523 29.700 0.048 0.000 0.774 354 E HN 0.519 nan 8.360 nan 0.000 0.506 355 Y N -0.751 119.506 120.300 -0.072 0.000 2.201 355 Y HA -0.110 4.441 4.550 0.001 0.000 0.292 355 Y C 1.910 177.754 175.900 -0.092 0.000 1.119 355 Y CA 1.229 59.220 58.100 -0.181 0.000 1.127 355 Y CB -0.678 37.494 38.460 -0.481 0.000 1.019 355 Y HN -0.043 nan 8.280 nan 0.000 0.514 356 W N 0.911 122.192 121.300 -0.030 0.000 2.374 356 W HA -0.099 4.561 4.660 0.001 0.000 0.288 356 W C 2.439 178.890 176.519 -0.113 0.000 1.218 356 W CA 0.869 58.133 57.345 -0.136 0.000 1.245 356 W CB -0.145 29.312 29.460 -0.005 0.000 1.126 356 W HN -0.091 nan 8.180 nan 0.000 0.545 357 R N -0.560 120.041 120.500 0.168 0.000 2.081 357 R HA -0.207 4.134 4.340 0.001 0.000 0.235 357 R C 2.091 178.421 176.300 0.050 0.000 1.131 357 R CA 1.806 57.965 56.100 0.099 0.000 0.960 357 R CB -1.061 29.295 30.300 0.094 0.000 0.856 357 R HN 0.329 nan 8.270 nan 0.000 0.436 358 Y N 1.490 121.745 120.300 -0.073 0.000 2.200 358 Y HA -0.167 4.383 4.550 0.001 0.000 0.290 358 Y C 2.059 177.883 175.900 -0.127 0.000 1.137 358 Y CA 1.102 59.142 58.100 -0.100 0.000 1.163 358 Y CB -0.199 38.188 38.460 -0.122 0.000 0.988 358 Y HN -0.141 nan 8.280 nan 0.000 0.518 359 I N 0.949 121.245 120.570 -0.456 0.000 2.091 359 I HA -0.292 3.879 4.170 0.001 0.000 0.239 359 I C 2.709 178.652 176.117 -0.290 0.000 1.061 359 I CA 1.832 62.850 61.300 -0.471 0.000 1.317 359 I CB -1.897 35.956 38.000 -0.245 0.000 1.031 359 I HN 0.467 nan 8.210 nan 0.000 0.401 360 G N 0.423 109.149 108.800 -0.124 0.000 2.553 360 G HA2 -0.323 3.638 3.960 0.001 0.000 0.218 360 G HA3 -0.323 3.638 3.960 0.001 0.000 0.218 360 G C 1.869 176.689 174.900 -0.133 0.000 1.195 360 G CA 1.051 46.099 45.100 -0.086 0.000 0.779 360 G HN 0.290 nan 8.290 nan 0.000 0.577 361 R N -0.163 120.249 120.500 -0.146 0.000 2.154 361 R HA -0.065 4.276 4.340 0.001 0.000 0.248 361 R C 2.898 179.090 176.300 -0.180 0.000 1.155 361 R CA 1.488 57.509 56.100 -0.132 0.000 0.979 361 R CB -0.327 29.920 30.300 -0.088 0.000 0.869 361 R HN 0.397 nan 8.270 nan 0.000 0.452 362 S N -0.163 115.338 115.700 -0.332 0.000 2.406 362 S HA 0.098 4.569 4.470 0.001 0.000 0.224 362 S C 1.682 176.188 174.600 -0.156 0.000 1.030 362 S CA 0.390 58.405 58.200 -0.307 0.000 0.958 362 S CB 0.039 62.885 63.200 -0.591 0.000 0.811 362 S HN 0.201 nan 8.310 nan 0.000 0.489 363 L N 1.072 122.212 121.223 -0.138 0.000 2.187 363 L HA -0.180 4.160 4.340 0.001 0.000 0.213 363 L C 2.471 179.338 176.870 -0.005 0.000 1.100 363 L CA 1.159 55.972 54.840 -0.046 0.000 0.765 363 L CB -0.443 41.592 42.059 -0.040 0.000 0.904 363 L HN 0.431 nan 8.230 nan 0.000 0.437 364 Q N -1.122 118.651 119.800 -0.045 0.000 1.962 364 Q HA -0.095 4.246 4.340 0.001 0.000 0.204 364 Q C 2.177 178.175 176.000 -0.003 0.000 0.979 364 Q CA 0.958 56.738 55.803 -0.038 0.000 0.847 364 Q CB -0.440 28.263 28.738 -0.059 0.000 0.906 364 Q HN 0.247 nan 8.270 nan 0.000 0.458 365 S N 1.563 117.248 115.700 -0.025 0.000 2.469 365 S HA -0.372 4.098 4.470 0.001 0.000 0.309 365 S C 1.907 176.513 174.600 0.010 0.000 1.209 365 S CA 2.760 60.953 58.200 -0.013 0.000 1.281 365 S CB -0.502 62.682 63.200 -0.028 0.000 1.265 365 S HN 0.492 nan 8.310 nan 0.000 0.452 366 K N -0.486 119.919 120.400 0.008 0.000 2.228 366 K HA -0.089 4.232 4.320 0.001 0.000 0.202 366 K C 2.302 178.931 176.600 0.048 0.000 1.051 366 K CA 1.278 57.575 56.287 0.017 0.000 0.960 366 K CB -0.625 31.874 32.500 -0.001 0.000 0.743 366 K HN 0.633 nan 8.250 nan 0.000 0.458 367 H N 2.717 121.767 119.070 -0.034 0.000 2.256 367 H HA -0.030 4.527 4.556 0.001 0.000 0.301 367 H C 0.729 176.042 175.328 -0.025 0.000 1.062 367 H CA 1.786 57.817 56.048 -0.028 0.000 1.283 367 H CB -0.439 29.303 29.762 -0.033 0.000 1.379 367 H HN 0.324 nan 8.280 nan 0.000 0.493 368 S N 0.000 115.864 115.700 0.273 0.000 2.498 368 S HA 0.000 4.471 4.470 0.001 0.000 0.327 368 S CA 0.000 58.289 58.200 0.148 0.000 1.107 368 S CB 0.000 63.210 63.200 0.016 0.000 0.593 368 S HN 0.000 nan 8.310 nan 0.000 0.517