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 1tny_1_E DATA FIRST_RESID 55 DATA SEQUENCE FLSLDSPTYV LYRDRAEWAD IDPVPQNDGP SPVVQIIYSE KFRDVYDYFR DATA SEQUENCE AVLQRDERSE RAFKLTRDAI ELNAANYTVW HFRRVLLRSL QKDLQEEMNY DATA SEQUENCE IIAIIEEQPK NYQVWHHRRV LVEWLKDPSQ ELEFIADILN QDAKNYHAWQ DATA SEQUENCE HRQWVIQEFR LWDNELQYVD QLLKEDVRNN SVWNQRHFVI SNTTGYSDRA DATA SEQUENCE VLEREVQYTL EMIKLVPHNE SAWNYLKGIL QDRGLSRYPN LLNQLLDLQP DATA SEQUENCE SHSSPYLIAF LVDIYEDMLE NQCDNKEDIL NKALELCEIL AKEKDTIRKE DATA SEQUENCE YWRYIGRSLQ 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 0.000 175.807 175.800 0.012 0.000 0.967 55 F CA 0.000 58.004 58.000 0.007 0.000 1.383 55 F CB 0.000 39.003 39.000 0.005 0.000 1.145 56 L N 2.284 123.658 121.223 0.251 0.000 2.433 56 L HA 0.419 4.759 4.340 0.000 0.000 0.284 56 L C 0.494 177.480 176.870 0.193 0.000 1.120 56 L CA 0.097 55.022 54.840 0.141 0.000 0.879 56 L CB -0.035 42.038 42.059 0.023 0.000 1.232 56 L HN 0.283 nan 8.230 nan 0.000 0.454 57 S N 3.695 119.490 115.700 0.159 0.000 2.558 57 S HA 0.036 4.506 4.470 0.000 0.000 0.288 57 S C 1.535 176.212 174.600 0.127 0.000 1.318 57 S CA -0.269 58.002 58.200 0.120 0.000 1.056 57 S CB 0.344 63.584 63.200 0.067 0.000 0.853 57 S HN 0.727 nan 8.310 nan 0.000 0.505 58 L N 2.791 123.990 121.223 -0.039 0.000 2.349 58 L HA -0.111 4.229 4.340 0.000 0.000 0.220 58 L C 1.376 178.005 176.870 -0.402 0.000 1.130 58 L CA 1.623 56.219 54.840 -0.406 0.000 0.791 58 L CB -0.360 41.512 42.059 -0.311 0.000 0.918 58 L HN 0.812 nan 8.230 nan 0.000 0.444 59 D N -3.367 116.945 120.400 -0.147 0.000 2.433 59 D HA 0.002 4.643 4.640 0.000 0.000 0.211 59 D C 0.850 177.143 176.300 -0.012 0.000 1.114 59 D CA -0.178 53.769 54.000 -0.088 0.000 0.837 59 D CB 0.116 40.884 40.800 -0.053 0.000 0.984 59 D HN -0.065 nan 8.370 nan 0.000 0.505 60 S N 0.749 116.473 115.700 0.040 0.000 2.568 60 S HA 0.134 4.604 4.470 0.000 0.000 0.282 60 S C -1.329 173.321 174.600 0.083 0.000 1.338 60 S CA -0.981 57.263 58.200 0.073 0.000 1.045 60 S CB 1.061 64.324 63.200 0.105 0.000 0.873 60 S HN -0.130 nan 8.310 nan 0.000 0.516 61 P HA -0.050 nan 4.420 nan 0.000 0.216 61 P C 1.152 178.487 177.300 0.058 0.000 1.150 61 P CA 1.318 64.446 63.100 0.048 0.000 0.837 61 P CB -0.201 31.516 31.700 0.029 0.000 0.786 62 T N -5.599 108.986 114.554 0.052 0.000 3.169 62 T HA 0.001 4.351 4.350 0.000 0.000 0.250 62 T C 0.449 175.166 174.700 0.028 0.000 1.111 62 T CA -0.472 61.643 62.100 0.026 0.000 1.010 62 T CB -1.290 67.575 68.868 -0.004 0.000 0.984 62 T HN -0.014 nan 8.240 nan 0.000 0.537 63 Y N 2.136 122.415 120.300 -0.035 0.000 2.702 63 Y HA 0.345 4.895 4.550 0.000 0.000 0.336 63 Y C -0.482 175.380 175.900 -0.064 0.000 1.235 63 Y CA -0.241 57.829 58.100 -0.051 0.000 1.492 63 Y CB 0.434 38.873 38.460 -0.035 0.000 1.308 63 Y HN 0.038 nan 8.280 nan 0.000 0.589 64 V N 7.459 126.885 119.914 -0.812 0.000 2.638 64 V HA 0.247 4.367 4.120 0.000 0.000 0.306 64 V C -0.237 175.394 176.094 -0.772 0.000 1.052 64 V CA -1.344 60.629 62.300 -0.546 0.000 0.885 64 V CB 1.629 33.228 31.823 -0.373 0.000 0.999 64 V HN 0.715 nan 8.190 nan 0.000 0.424 65 L N 3.144 124.182 121.223 -0.308 0.000 2.506 65 L HA 0.077 4.417 4.340 0.000 0.000 0.281 65 L C 1.213 177.889 176.870 -0.322 0.000 1.228 65 L CA 0.293 55.044 54.840 -0.149 0.000 0.850 65 L CB 0.124 42.196 42.059 0.022 0.000 1.110 65 L HN 0.710 nan 8.230 nan 0.000 0.496 66 Y N 1.242 121.267 120.300 -0.457 0.000 2.274 66 Y HA -0.234 4.317 4.550 0.000 0.000 0.290 66 Y C 2.445 177.906 175.900 -0.731 0.000 1.145 66 Y CA 1.468 59.077 58.100 -0.819 0.000 1.203 66 Y CB -0.182 37.446 38.460 -1.386 0.000 0.984 66 Y HN 0.558 nan 8.280 nan 0.000 0.533 67 R N -0.319 120.030 120.500 -0.252 0.000 2.328 67 R HA -0.062 4.279 4.340 0.000 0.000 0.207 67 R C 0.043 176.355 176.300 0.020 0.000 1.056 67 R CA 1.567 57.691 56.100 0.039 0.000 1.016 67 R CB -0.162 30.260 30.300 0.204 0.000 0.872 67 R HN 0.182 nan 8.270 nan 0.000 0.471 68 D N 0.625 120.983 120.400 -0.069 0.000 2.440 68 D HA 0.108 4.748 4.640 0.000 0.000 0.216 68 D C -0.328 175.923 176.300 -0.082 0.000 1.150 68 D CA -0.036 53.932 54.000 -0.054 0.000 0.832 68 D CB 0.480 41.242 40.800 -0.063 0.000 0.992 68 D HN 0.197 nan 8.370 nan 0.000 0.502 69 R N 0.468 120.914 120.500 -0.091 0.000 2.346 69 R HA 0.570 4.910 4.340 0.000 0.000 0.311 69 R C 0.998 177.319 176.300 0.034 0.000 0.983 69 R CA -0.366 55.700 56.100 -0.058 0.000 0.880 69 R CB 1.717 31.976 30.300 -0.067 0.000 1.100 69 R HN -0.136 nan 8.270 nan 0.000 0.453 70 A N 3.398 126.214 122.820 -0.007 0.000 1.865 70 A HA -0.244 4.076 4.320 0.000 0.000 0.217 70 A C 1.516 179.087 177.584 -0.022 0.000 1.191 70 A CA 1.660 53.692 52.037 -0.009 0.000 0.623 70 A CB -0.330 18.649 19.000 -0.036 0.000 0.826 70 A HN 0.829 nan 8.150 nan 0.000 0.444 71 E N -1.352 118.801 120.200 -0.077 0.000 2.333 71 E HA -0.226 4.124 4.350 0.000 0.000 0.200 71 E C 0.796 177.148 176.600 -0.412 0.000 1.010 71 E CA 1.318 57.570 56.400 -0.246 0.000 0.841 71 E CB -0.396 29.110 29.700 -0.322 0.000 0.757 71 E HN 0.907 nan 8.360 nan 0.000 0.508 72 W N -0.561 120.741 121.300 0.002 0.000 2.991 72 W HA 0.569 5.229 4.660 0.000 0.000 0.391 72 W C 1.637 178.243 176.519 0.146 0.000 1.054 72 W CA -0.091 57.310 57.345 0.094 0.000 1.856 72 W CB 0.217 29.699 29.460 0.038 0.000 1.132 72 W HN 0.071 nan 8.180 nan 0.000 0.601 73 A N 1.000 123.937 122.820 0.195 0.000 1.969 73 A HA -0.224 4.096 4.320 0.000 0.000 0.218 73 A C 1.865 179.534 177.584 0.141 0.000 1.169 73 A CA 2.151 54.283 52.037 0.159 0.000 0.635 73 A CB -0.536 18.510 19.000 0.077 0.000 0.810 73 A HN 0.322 nan 8.150 nan 0.000 0.445 74 D N -0.410 120.051 120.400 0.101 0.000 2.312 74 D HA -0.041 4.599 4.640 0.000 0.000 0.211 74 D C 0.510 176.872 176.300 0.102 0.000 0.964 74 D CA 0.364 54.407 54.000 0.071 0.000 0.877 74 D CB -0.286 40.526 40.800 0.021 0.000 0.924 74 D HN 0.286 nan 8.370 nan 0.000 0.515 75 I N 1.730 122.418 120.570 0.196 0.000 2.353 75 I HA 0.200 4.370 4.170 0.000 0.000 0.293 75 I C -0.486 175.691 176.117 0.101 0.000 0.992 75 I CA -0.831 60.582 61.300 0.189 0.000 1.268 75 I CB 1.190 39.412 38.000 0.369 0.000 1.387 75 I HN -0.261 nan 8.210 nan 0.000 0.478 76 D N 8.259 128.651 120.400 -0.013 0.000 2.347 76 D HA 0.281 4.921 4.640 0.000 0.000 0.235 76 D C -2.074 174.083 176.300 -0.239 0.000 1.149 76 D CA -0.921 53.030 54.000 -0.082 0.000 0.850 76 D CB 0.755 41.529 40.800 -0.044 0.000 1.061 76 D HN 0.296 nan 8.370 nan 0.000 0.487 77 P HA -0.021 nan 4.420 nan 0.000 0.266 77 P C -0.627 176.513 177.300 -0.265 0.000 1.195 77 P CA -0.239 62.513 63.100 -0.580 0.000 0.768 77 P CB 0.837 32.164 31.700 -0.621 0.000 0.838 78 V N 5.652 125.431 119.914 -0.225 0.000 2.347 78 V HA 0.302 4.422 4.120 0.000 0.000 0.280 78 V C -1.650 174.399 176.094 -0.076 0.000 1.021 78 V CA -1.852 60.374 62.300 -0.124 0.000 0.847 78 V CB 1.229 32.982 31.823 -0.116 0.000 0.990 78 V HN 0.608 nan 8.190 nan 0.000 0.444 79 P HA 0.251 nan 4.420 nan 0.000 0.279 79 P C -1.141 176.163 177.300 0.006 0.000 1.252 79 P CA -0.609 62.488 63.100 -0.005 0.000 0.811 79 P CB 1.300 33.001 31.700 0.003 0.000 1.035 80 Q N 2.119 121.936 119.800 0.027 0.000 2.235 80 Q HA 0.349 4.689 4.340 0.000 0.000 0.250 80 Q C -1.115 174.904 176.000 0.031 0.000 0.909 80 Q CA -0.533 55.289 55.803 0.032 0.000 0.910 80 Q CB 0.425 29.192 28.738 0.048 0.000 1.223 80 Q HN 0.443 nan 8.270 nan 0.000 0.432 81 N N 1.165 119.879 118.700 0.023 0.000 2.500 81 N HA 0.238 4.978 4.740 0.000 0.000 0.291 81 N C -1.786 173.734 175.510 0.017 0.000 1.092 81 N CA -0.749 52.312 53.050 0.020 0.000 0.890 81 N CB 1.739 40.234 38.487 0.013 0.000 1.466 81 N HN 0.492 nan 8.380 nan 0.000 0.507 82 D N 1.449 121.858 120.400 0.016 0.000 2.434 82 D HA 0.311 4.951 4.640 0.000 0.000 0.232 82 D C 1.007 177.312 176.300 0.007 0.000 1.166 82 D CA 0.447 54.454 54.000 0.011 0.000 0.830 82 D CB 0.005 40.810 40.800 0.009 0.000 0.960 82 D HN 0.884 nan 8.370 nan 0.000 0.497 83 G N 1.907 110.711 108.800 0.008 0.000 2.697 83 G HA2 -0.265 3.695 3.960 0.000 0.000 0.240 83 G HA3 -0.265 3.695 3.960 0.000 0.000 0.240 83 G C -1.119 173.783 174.900 0.003 0.000 1.346 83 G CA -0.361 44.742 45.100 0.005 0.000 0.887 83 G HN 0.139 nan 8.290 nan 0.000 0.569 84 P HA -0.007 nan 4.420 nan 0.000 0.215 84 P C 0.828 178.127 177.300 -0.001 0.000 1.157 84 P CA 1.913 65.014 63.100 0.001 0.000 0.874 84 P CB -0.049 31.652 31.700 0.001 0.000 0.790 85 S N 1.519 117.218 115.700 -0.002 0.000 2.150 85 S HA 0.305 4.775 4.470 0.000 0.000 0.171 85 S C -2.305 172.291 174.600 -0.006 0.000 1.620 85 S CA -1.015 57.182 58.200 -0.005 0.000 1.190 85 S CB 0.478 63.676 63.200 -0.005 0.000 1.102 85 S HN 0.204 nan 8.310 nan 0.000 0.464 86 P HA 0.129 nan 4.420 nan 0.000 0.265 86 P C -0.683 176.608 177.300 -0.015 0.000 1.187 86 P CA -0.090 63.004 63.100 -0.010 0.000 0.766 86 P CB 0.632 32.325 31.700 -0.012 0.000 0.820 87 V N 3.228 123.133 119.914 -0.015 0.000 2.555 87 V HA 0.103 4.223 4.120 0.000 0.000 0.302 87 V C 0.659 176.738 176.094 -0.024 0.000 1.038 87 V CA -0.800 61.490 62.300 -0.018 0.000 0.887 87 V CB 1.697 33.513 31.823 -0.011 0.000 0.991 87 V HN 0.474 nan 8.190 nan 0.000 0.434 88 V N 2.606 122.500 119.914 -0.032 0.000 5.479 88 V HA -0.228 3.892 4.120 0.000 0.000 0.289 88 V C 0.516 176.574 176.094 -0.060 0.000 0.595 88 V CA 1.274 63.548 62.300 -0.042 0.000 0.649 88 V CB -1.709 30.096 31.823 -0.030 0.000 0.390 88 V HN 1.090 nan 8.190 nan 0.000 0.974 89 Q N 0.662 120.419 119.800 -0.071 0.000 2.286 89 Q HA 0.585 4.925 4.340 0.000 0.000 0.257 89 Q C -0.150 175.745 176.000 -0.175 0.000 0.941 89 Q CA -0.536 55.208 55.803 -0.097 0.000 0.912 89 Q CB 1.002 29.696 28.738 -0.074 0.000 1.192 89 Q HN 0.739 nan 8.270 nan 0.000 0.410 90 I N 5.313 125.715 120.570 -0.280 0.000 2.353 90 I HA 0.198 4.368 4.170 0.000 0.000 0.293 90 I C -0.071 175.615 176.117 -0.718 0.000 0.992 90 I CA -1.075 59.922 61.300 -0.505 0.000 1.268 90 I CB 0.950 38.550 38.000 -0.666 0.000 1.387 90 I HN 0.605 nan 8.210 nan 0.000 0.478 91 I N 4.569 124.806 120.570 -0.554 0.000 2.441 91 I HA 0.322 4.492 4.170 0.000 0.000 0.287 91 I C -0.982 174.796 176.117 -0.565 0.000 1.049 91 I CA 0.044 61.089 61.300 -0.426 0.000 1.381 91 I CB -0.100 37.771 38.000 -0.216 0.000 1.409 91 I HN 0.285 nan 8.210 nan 0.000 0.523 92 Y N 3.367 123.574 120.300 -0.155 0.000 2.429 92 Y HA 0.571 5.121 4.550 0.000 0.000 0.342 92 Y C 0.899 176.775 175.900 -0.039 0.000 1.004 92 Y CA -0.941 57.046 58.100 -0.188 0.000 1.075 92 Y CB 2.042 40.391 38.460 -0.186 0.000 1.214 92 Y HN 0.828 nan 8.280 nan 0.000 0.455 93 S N 0.733 116.557 115.700 0.206 0.000 2.608 93 S HA 0.071 4.541 4.470 0.000 0.000 0.261 93 S C 0.917 175.637 174.600 0.200 0.000 1.314 93 S CA -0.661 57.642 58.200 0.171 0.000 0.992 93 S CB 0.960 64.260 63.200 0.168 0.000 0.935 93 S HN 0.764 nan 8.310 nan 0.000 0.564 94 E N 0.950 121.238 120.200 0.147 0.000 2.058 94 E HA -0.187 4.163 4.350 0.000 0.000 0.194 94 E C 1.928 178.629 176.600 0.169 0.000 0.997 94 E CA 1.332 57.818 56.400 0.143 0.000 0.801 94 E CB -0.331 29.437 29.700 0.113 0.000 0.746 94 E HN 0.736 nan 8.360 nan 0.000 0.450 95 K N -0.087 120.410 120.400 0.160 0.000 2.009 95 K HA -0.172 4.148 4.320 0.000 0.000 0.210 95 K C 2.201 178.889 176.600 0.147 0.000 1.049 95 K CA 1.278 57.652 56.287 0.145 0.000 0.929 95 K CB -0.346 32.175 32.500 0.035 0.000 0.714 95 K HN 0.006 nan 8.250 nan 0.000 0.440 96 F N 1.433 121.411 119.950 0.047 0.000 2.043 96 F HA -0.278 4.249 4.527 0.000 0.000 0.297 96 F C 2.694 178.498 175.800 0.007 0.000 1.121 96 F CA 1.898 59.915 58.000 0.029 0.000 1.199 96 F CB -0.136 38.895 39.000 0.052 0.000 0.968 96 F HN 0.018 nan 8.300 nan 0.000 0.478 97 R N 0.216 120.916 120.500 0.333 0.000 2.127 97 R HA -0.224 4.116 4.340 0.000 0.000 0.238 97 R C 1.920 178.313 176.300 0.154 0.000 1.134 97 R CA 2.040 58.262 56.100 0.203 0.000 0.975 97 R CB -0.614 29.797 30.300 0.185 0.000 0.865 97 R HN 0.461 nan 8.270 nan 0.000 0.447 98 D N -0.734 119.755 120.400 0.149 0.000 2.084 98 D HA -0.146 4.494 4.640 0.000 0.000 0.194 98 D C 1.816 178.137 176.300 0.035 0.000 0.990 98 D CA 1.639 55.729 54.000 0.150 0.000 0.826 98 D CB 0.089 40.992 40.800 0.170 0.000 0.971 98 D HN 0.048 nan 8.370 nan 0.000 0.453 99 V N -0.229 119.612 119.914 -0.121 0.000 2.287 99 V HA -0.269 3.852 4.120 0.000 0.000 0.248 99 V C 2.032 177.832 176.094 -0.491 0.000 1.053 99 V CA 1.743 63.749 62.300 -0.490 0.000 1.027 99 V CB -0.798 30.708 31.823 -0.529 0.000 0.646 99 V HN 0.347 nan 8.190 nan 0.000 0.447 100 Y N 0.072 120.237 120.300 -0.225 0.000 2.439 100 Y HA -0.111 4.439 4.550 0.000 0.000 0.292 100 Y C 2.405 178.280 175.900 -0.042 0.000 1.130 100 Y CA 1.221 59.248 58.100 -0.123 0.000 1.254 100 Y CB -0.221 38.150 38.460 -0.150 0.000 1.000 100 Y HN 0.313 nan 8.280 nan 0.000 0.554 101 D N -1.286 119.148 120.400 0.057 0.000 2.178 101 D HA -0.176 4.464 4.640 0.000 0.000 0.202 101 D C 1.532 177.719 176.300 -0.187 0.000 0.974 101 D CA 1.371 55.356 54.000 -0.025 0.000 0.841 101 D CB -0.236 40.561 40.800 -0.005 0.000 0.953 101 D HN 0.358 nan 8.370 nan 0.000 0.478 102 Y N -0.587 119.580 120.300 -0.221 0.000 2.365 102 Y HA -0.029 4.521 4.550 0.000 0.000 0.293 102 Y C 1.985 177.711 175.900 -0.289 0.000 1.119 102 Y CA 0.169 58.089 58.100 -0.301 0.000 1.203 102 Y CB -0.310 37.782 38.460 -0.613 0.000 1.026 102 Y HN -0.094 nan 8.280 nan 0.000 0.549 103 F N 1.044 120.791 119.950 -0.337 0.000 2.102 103 F HA -0.173 4.354 4.527 0.000 0.000 0.298 103 F C 2.194 177.849 175.800 -0.242 0.000 1.105 103 F CA 1.516 59.311 58.000 -0.343 0.000 1.239 103 F CB -0.324 38.377 39.000 -0.498 0.000 0.991 103 F HN -0.178 nan 8.300 nan 0.000 0.474 104 R N 0.310 120.679 120.500 -0.220 0.000 2.091 104 R HA -0.166 4.175 4.340 0.000 0.000 0.238 104 R C 2.468 178.579 176.300 -0.314 0.000 1.136 104 R CA 1.326 57.266 56.100 -0.268 0.000 0.959 104 R CB -1.007 29.239 30.300 -0.089 0.000 0.856 104 R HN 0.417 nan 8.270 nan 0.000 0.437 105 A N 0.795 123.459 122.820 -0.260 0.000 1.858 105 A HA -0.134 4.186 4.320 0.000 0.000 0.216 105 A C 2.410 179.883 177.584 -0.184 0.000 1.190 105 A CA 1.600 53.515 52.037 -0.204 0.000 0.617 105 A CB -0.723 18.149 19.000 -0.214 0.000 0.827 105 A HN 0.120 nan 8.150 nan 0.000 0.443 106 V N 0.173 119.979 119.914 -0.180 0.000 2.343 106 V HA -0.230 3.890 4.120 0.000 0.000 0.247 106 V C 2.503 178.367 176.094 -0.383 0.000 1.051 106 V CA 1.786 64.009 62.300 -0.129 0.000 1.036 106 V CB -0.718 31.118 31.823 0.022 0.000 0.654 106 V HN 0.583 nan 8.190 nan 0.000 0.451 107 L N 0.029 120.785 121.223 -0.778 0.000 2.017 107 L HA -0.239 4.101 4.340 0.000 0.000 0.208 107 L C 2.550 179.131 176.870 -0.483 0.000 1.073 107 L CA 2.346 56.589 54.840 -0.996 0.000 0.745 107 L CB -0.868 40.452 42.059 -1.231 0.000 0.894 107 L HN 0.482 nan 8.230 nan 0.000 0.432 108 Q N -0.099 119.498 119.800 -0.339 0.000 2.234 108 Q HA -0.205 4.136 4.340 0.000 0.000 0.206 108 Q C 1.540 177.470 176.000 -0.117 0.000 0.980 108 Q CA 1.388 57.080 55.803 -0.184 0.000 0.869 108 Q CB 0.121 28.770 28.738 -0.147 0.000 0.912 108 Q HN 0.495 nan 8.270 nan 0.000 0.436 109 R N 0.097 120.530 120.500 -0.111 0.000 2.393 109 R HA 0.044 4.384 4.340 0.000 0.000 0.244 109 R C -0.179 176.120 176.300 -0.000 0.000 0.920 109 R CA 0.330 56.406 56.100 -0.040 0.000 1.076 109 R CB 0.319 30.607 30.300 -0.020 0.000 1.119 109 R HN 0.137 nan 8.270 nan 0.000 0.524 110 D N 2.969 123.360 120.400 -0.016 0.000 2.702 110 D HA -0.213 4.427 4.640 0.000 0.000 0.233 110 D C -0.403 176.009 176.300 0.187 0.000 1.164 110 D CA 0.850 54.918 54.000 0.114 0.000 0.638 110 D CB -0.744 40.121 40.800 0.108 0.000 1.041 110 D HN 0.449 nan 8.370 nan 0.000 0.422 111 E N 0.649 120.960 120.200 0.186 0.000 2.159 111 E HA -0.015 4.336 4.350 0.000 0.000 0.272 111 E C 0.186 176.932 176.600 0.242 0.000 1.138 111 E CA -0.404 56.104 56.400 0.180 0.000 0.915 111 E CB 0.389 30.178 29.700 0.147 0.000 1.028 111 E HN 0.056 nan 8.360 nan 0.000 0.423 112 R N 3.226 123.800 120.500 0.123 0.000 4.680 112 R HA 0.094 4.434 4.340 0.000 0.000 0.222 112 R C -0.034 176.279 176.300 0.022 0.000 1.803 112 R CA -0.100 56.022 56.100 0.036 0.000 1.560 112 R CB -0.834 29.460 30.300 -0.011 0.000 1.412 112 R HN 0.418 nan 8.270 nan 0.000 0.815 113 S N -1.239 114.505 115.700 0.072 0.000 2.730 113 S HA 0.307 4.777 4.470 0.000 0.000 0.284 113 S C 0.917 175.563 174.600 0.076 0.000 1.153 113 S CA -0.829 57.399 58.200 0.048 0.000 0.995 113 S CB 2.088 65.309 63.200 0.034 0.000 1.058 113 S HN 0.158 nan 8.310 nan 0.000 0.552 114 E N 0.771 121.003 120.200 0.053 0.000 2.158 114 E HA -0.084 4.266 4.350 0.000 0.000 0.191 114 E C 2.230 178.948 176.600 0.197 0.000 0.982 114 E CA 0.704 57.163 56.400 0.098 0.000 0.823 114 E CB -0.137 29.590 29.700 0.045 0.000 0.766 114 E HN 0.806 nan 8.360 nan 0.000 0.468 115 R N 0.294 120.879 120.500 0.141 0.000 2.115 115 R HA 0.111 4.451 4.340 0.000 0.000 0.226 115 R C 2.171 178.776 176.300 0.509 0.000 1.100 115 R CA 1.158 57.401 56.100 0.239 0.000 0.980 115 R CB -0.349 29.850 30.300 -0.167 0.000 0.875 115 R HN -0.021 nan 8.270 nan 0.000 0.445 116 A N 1.324 124.400 122.820 0.425 0.000 1.898 116 A HA -0.117 4.203 4.320 0.000 0.000 0.216 116 A C 1.982 179.795 177.584 0.381 0.000 1.181 116 A CA 0.991 53.330 52.037 0.503 0.000 0.620 116 A CB -0.709 18.573 19.000 0.471 0.000 0.819 116 A HN 0.434 nan 8.150 nan 0.000 0.442 117 F N 0.972 120.999 119.950 0.127 0.000 2.126 117 F HA -0.188 4.339 4.527 0.000 0.000 0.299 117 F C 2.125 177.937 175.800 0.018 0.000 1.096 117 F CA 2.201 60.214 58.000 0.021 0.000 1.255 117 F CB -0.172 38.807 39.000 -0.035 0.000 0.997 117 F HN 0.133 nan 8.300 nan 0.000 0.479 118 K N -0.323 120.129 120.400 0.087 0.000 2.148 118 K HA -0.155 4.165 4.320 0.000 0.000 0.204 118 K C 1.955 178.545 176.600 -0.017 0.000 1.050 118 K CA 1.301 57.573 56.287 -0.026 0.000 0.942 118 K CB -0.538 32.062 32.500 0.167 0.000 0.724 118 K HN 0.276 nan 8.250 nan 0.000 0.446 119 L N 1.624 122.919 121.223 0.119 0.000 2.083 119 L HA -0.171 4.169 4.340 0.000 0.000 0.209 119 L C 2.329 179.085 176.870 -0.189 0.000 1.083 119 L CA 2.143 56.974 54.840 -0.014 0.000 0.752 119 L CB -1.030 41.017 42.059 -0.021 0.000 0.899 119 L HN 0.290 nan 8.230 nan 0.000 0.433 120 T N -2.998 111.459 114.554 -0.161 0.000 2.833 120 T HA -0.265 4.085 4.350 0.000 0.000 0.269 120 T C 2.108 176.536 174.700 -0.453 0.000 1.054 120 T CA 1.337 63.255 62.100 -0.304 0.000 1.135 120 T CB -0.594 68.133 68.868 -0.235 0.000 0.869 120 T HN 0.430 nan 8.240 nan 0.000 0.466 121 R N 1.119 121.354 120.500 -0.443 0.000 2.091 121 R HA -0.140 4.200 4.340 0.000 0.000 0.238 121 R C 1.776 177.914 176.300 -0.271 0.000 1.136 121 R CA 2.047 57.916 56.100 -0.386 0.000 0.959 121 R CB -0.404 29.660 30.300 -0.393 0.000 0.856 121 R HN 0.402 nan 8.270 nan 0.000 0.437 122 D N -0.006 120.241 120.400 -0.255 0.000 2.123 122 D HA -0.066 4.574 4.640 0.000 0.000 0.200 122 D C 1.707 177.770 176.300 -0.396 0.000 0.976 122 D CA 1.370 55.226 54.000 -0.239 0.000 0.831 122 D CB -0.253 40.464 40.800 -0.139 0.000 0.974 122 D HN 0.330 nan 8.370 nan 0.000 0.469 123 A N 0.662 123.136 122.820 -0.576 0.000 1.933 123 A HA -0.133 4.187 4.320 0.000 0.000 0.218 123 A C 2.311 179.611 177.584 -0.473 0.000 1.175 123 A CA 0.899 52.447 52.037 -0.813 0.000 0.628 123 A CB -0.701 17.582 19.000 -1.195 0.000 0.814 123 A HN 0.205 nan 8.150 nan 0.000 0.444 124 I N -0.893 119.394 120.570 -0.471 0.000 2.394 124 I HA -0.201 3.969 4.170 0.000 0.000 0.251 124 I C 2.506 178.510 176.117 -0.189 0.000 1.136 124 I CA 1.537 62.599 61.300 -0.397 0.000 1.425 124 I CB -0.239 37.407 38.000 -0.591 0.000 1.079 124 I HN 0.516 nan 8.210 nan 0.000 0.425 125 E N 1.212 121.305 120.200 -0.179 0.000 2.150 125 E HA -0.172 4.178 4.350 0.000 0.000 0.193 125 E C 2.319 178.862 176.600 -0.096 0.000 0.985 125 E CA 0.822 57.160 56.400 -0.103 0.000 0.814 125 E CB 0.138 29.779 29.700 -0.099 0.000 0.752 125 E HN 0.471 nan 8.360 nan 0.000 0.466 126 L N 0.037 121.149 121.223 -0.184 0.000 2.179 126 L HA -0.019 4.321 4.340 0.000 0.000 0.208 126 L C 0.764 177.657 176.870 0.039 0.000 1.096 126 L CA 0.512 55.225 54.840 -0.211 0.000 0.779 126 L CB 0.074 41.675 42.059 -0.764 0.000 0.922 126 L HN 0.095 nan 8.230 nan 0.000 0.443 127 N N -0.789 117.928 118.700 0.028 0.000 2.932 127 N HA 0.194 4.934 4.740 0.000 0.000 0.242 127 N C -0.015 175.546 175.510 0.085 0.000 1.351 127 N CA 0.156 53.274 53.050 0.112 0.000 0.785 127 N CB 1.095 39.670 38.487 0.148 0.000 1.501 127 N HN 0.014 nan 8.380 nan 0.000 0.584 128 A N 1.890 124.791 122.820 0.135 0.000 2.239 128 A HA 0.302 4.622 4.320 0.000 0.000 0.209 128 A C 1.648 179.488 177.584 0.426 0.000 1.171 128 A CA 1.148 53.367 52.037 0.303 0.000 0.768 128 A CB -0.251 18.928 19.000 0.298 0.000 0.790 128 A HN 0.673 nan 8.150 nan 0.000 0.478 129 A N -0.321 122.657 122.820 0.262 0.000 2.238 129 A HA 0.094 4.414 4.320 0.000 0.000 0.210 129 A C 1.027 178.773 177.584 0.269 0.000 1.179 129 A CA -0.132 52.061 52.037 0.261 0.000 0.827 129 A CB -0.284 18.831 19.000 0.192 0.000 0.856 129 A HN 0.421 nan 8.150 nan 0.000 0.488 130 N N 1.056 119.872 118.700 0.195 0.000 2.421 130 N HA 0.040 4.780 4.740 0.000 0.000 0.260 130 N C 0.797 176.417 175.510 0.184 0.000 1.173 130 N CA -0.104 52.981 53.050 0.059 0.000 0.960 130 N CB 0.175 38.627 38.487 -0.058 0.000 1.273 130 N HN 0.528 nan 8.380 nan 0.000 0.497 131 Y N 2.313 122.784 120.300 0.285 0.000 2.256 131 Y HA -0.102 4.448 4.550 0.000 0.000 0.288 131 Y C 1.864 177.987 175.900 0.372 0.000 1.155 131 Y CA 1.036 59.343 58.100 0.344 0.000 1.203 131 Y CB -0.949 37.638 38.460 0.212 0.000 0.980 131 Y HN 0.229 nan 8.280 nan 0.000 0.530 132 T N 0.649 115.166 114.554 -0.061 0.000 2.746 132 T HA -0.156 4.194 4.350 0.000 0.000 0.267 132 T C 2.070 176.995 174.700 0.375 0.000 1.039 132 T CA 1.757 63.983 62.100 0.210 0.000 1.142 132 T CB -0.688 68.213 68.868 0.055 0.000 0.866 132 T HN 0.291 nan 8.240 nan 0.000 0.444 133 V N -0.112 119.904 119.914 0.170 0.000 2.287 133 V HA -0.200 3.920 4.120 0.000 0.000 0.248 133 V C 2.084 178.237 176.094 0.097 0.000 1.053 133 V CA 1.565 63.868 62.300 0.006 0.000 1.027 133 V CB -0.722 30.784 31.823 -0.528 0.000 0.646 133 V HN 0.615 nan 8.190 nan 0.000 0.447 134 W N -0.643 120.749 121.300 0.153 0.000 2.363 134 W HA -0.167 4.493 4.660 0.000 0.000 0.296 134 W C 2.645 179.333 176.519 0.281 0.000 1.212 134 W CA 1.605 59.026 57.345 0.127 0.000 1.260 134 W CB -0.524 28.996 29.460 0.099 0.000 1.131 134 W HN 0.390 nan 8.180 nan 0.000 0.530 135 H N -0.882 118.500 119.070 0.521 0.000 2.293 135 H HA -0.257 4.299 4.556 0.000 0.000 0.300 135 H C 1.959 177.551 175.328 0.441 0.000 1.082 135 H CA 2.105 58.429 56.048 0.461 0.000 1.308 135 H CB -1.004 29.016 29.762 0.430 0.000 1.375 135 H HN 0.093 nan 8.280 nan 0.000 0.495 136 F N 1.445 121.454 119.950 0.099 0.000 2.126 136 F HA -0.127 4.400 4.527 0.000 0.000 0.299 136 F C 2.802 178.669 175.800 0.112 0.000 1.096 136 F CA 1.874 59.892 58.000 0.030 0.000 1.255 136 F CB -0.452 38.656 39.000 0.180 0.000 0.997 136 F HN 0.135 nan 8.300 nan 0.000 0.479 137 R N 0.150 120.749 120.500 0.164 0.000 2.120 137 R HA -0.140 4.200 4.340 0.000 0.000 0.234 137 R C 2.429 178.867 176.300 0.230 0.000 1.123 137 R CA 1.363 57.535 56.100 0.119 0.000 0.975 137 R CB -0.196 30.144 30.300 0.067 0.000 0.866 137 R HN 0.259 nan 8.270 nan 0.000 0.446 138 R N -0.330 120.353 120.500 0.305 0.000 2.090 138 R HA -0.054 4.287 4.340 0.000 0.000 0.228 138 R C 2.262 178.730 176.300 0.281 0.000 1.110 138 R CA 1.266 57.622 56.100 0.426 0.000 0.973 138 R CB -0.145 30.431 30.300 0.460 0.000 0.869 138 R HN 0.093 nan 8.270 nan 0.000 0.440 139 V N 1.691 121.621 119.914 0.027 0.000 2.287 139 V HA -0.262 3.859 4.120 0.000 0.000 0.248 139 V C 2.318 178.338 176.094 -0.123 0.000 1.053 139 V CA 1.734 63.988 62.300 -0.078 0.000 1.027 139 V CB -0.413 31.287 31.823 -0.206 0.000 0.646 139 V HN 0.299 nan 8.190 nan 0.000 0.447 140 L N -0.918 120.170 121.223 -0.224 0.000 2.046 140 L HA -0.175 4.165 4.340 0.000 0.000 0.208 140 L C 2.446 179.236 176.870 -0.133 0.000 1.077 140 L CA 1.378 56.099 54.840 -0.199 0.000 0.747 140 L CB -0.606 41.361 42.059 -0.152 0.000 0.896 140 L HN 0.299 nan 8.230 nan 0.000 0.432 141 L N -0.035 121.197 121.223 0.015 0.000 2.043 141 L HA -0.314 4.026 4.340 0.000 0.000 0.212 141 L C 3.371 180.190 176.870 -0.085 0.000 1.075 141 L CA 1.921 56.767 54.840 0.010 0.000 0.752 141 L CB -0.854 41.398 42.059 0.322 0.000 0.891 141 L HN 0.322 nan 8.230 nan 0.000 0.432 142 R N -0.337 120.108 120.500 -0.091 0.000 2.056 142 R HA -0.099 4.241 4.340 0.000 0.000 0.227 142 R C 2.276 178.479 176.300 -0.162 0.000 1.149 142 R CA 1.625 57.604 56.100 -0.202 0.000 0.937 142 R CB -1.618 28.548 30.300 -0.223 0.000 0.835 142 R HN 0.299 nan 8.270 nan 0.000 0.430 143 S N 1.229 116.851 115.700 -0.131 0.000 2.372 143 S HA -0.112 4.358 4.470 0.000 0.000 0.227 143 S C 1.874 176.396 174.600 -0.131 0.000 1.044 143 S CA 1.781 59.911 58.200 -0.116 0.000 1.050 143 S CB -0.316 62.821 63.200 -0.105 0.000 0.901 143 S HN 0.469 nan 8.310 nan 0.000 0.447 144 L N 1.004 122.123 121.223 -0.174 0.000 2.612 144 L HA 0.171 4.511 4.340 0.000 0.000 0.230 144 L C 0.205 176.958 176.870 -0.194 0.000 1.140 144 L CA 0.042 54.765 54.840 -0.195 0.000 0.896 144 L CB -0.635 41.254 42.059 -0.284 0.000 1.065 144 L HN 0.296 nan 8.230 nan 0.000 0.447 145 Q N 1.164 120.860 119.800 -0.174 0.000 2.431 145 Q HA -0.175 4.165 4.340 0.000 0.000 0.344 145 Q C -0.290 175.617 176.000 -0.154 0.000 1.384 145 Q CA 0.610 56.321 55.803 -0.152 0.000 0.984 145 Q CB -0.851 27.814 28.738 -0.121 0.000 1.204 145 Q HN 0.381 nan 8.270 nan 0.000 0.392 146 K N 1.043 121.328 120.400 -0.192 0.000 2.219 146 K HA 0.089 4.409 4.320 0.000 0.000 0.258 146 K C 0.151 176.702 176.600 -0.083 0.000 1.008 146 K CA -0.450 55.719 56.287 -0.196 0.000 0.928 146 K CB 0.423 32.722 32.500 -0.334 0.000 0.983 146 K HN 0.139 nan 8.250 nan 0.000 0.484 147 D N 2.323 122.688 120.400 -0.057 0.000 2.349 147 D HA -0.014 4.626 4.640 0.000 0.000 0.266 147 D C 0.989 177.310 176.300 0.035 0.000 1.293 147 D CA 0.141 54.134 54.000 -0.011 0.000 0.926 147 D CB 0.231 41.025 40.800 -0.011 0.000 1.090 147 D HN 0.360 nan 8.370 nan 0.000 0.502 148 L N 2.828 124.087 121.223 0.060 0.000 2.191 148 L HA -0.169 4.171 4.340 0.000 0.000 0.212 148 L C 2.103 179.020 176.870 0.078 0.000 1.103 148 L CA 0.698 55.604 54.840 0.111 0.000 0.769 148 L CB -0.221 41.933 42.059 0.159 0.000 0.908 148 L HN 0.441 nan 8.230 nan 0.000 0.438 149 Q N 0.317 120.146 119.800 0.048 0.000 2.224 149 Q HA -0.224 4.116 4.340 0.000 0.000 0.203 149 Q C 1.953 177.972 176.000 0.032 0.000 0.970 149 Q CA 1.380 57.200 55.803 0.027 0.000 0.865 149 Q CB 0.088 28.835 28.738 0.015 0.000 0.922 149 Q HN 0.311 nan 8.270 nan 0.000 0.445 150 E N -0.085 120.142 120.200 0.046 0.000 2.072 150 E HA -0.172 4.178 4.350 0.000 0.000 0.190 150 E C 1.599 178.262 176.600 0.105 0.000 0.982 150 E CA 1.262 57.696 56.400 0.057 0.000 0.803 150 E CB -0.130 29.597 29.700 0.046 0.000 0.755 150 E HN 0.316 nan 8.360 nan 0.000 0.453 151 E N -0.590 119.694 120.200 0.140 0.000 2.153 151 E HA -0.146 4.204 4.350 0.000 0.000 0.194 151 E C 1.733 178.441 176.600 0.180 0.000 0.988 151 E CA 1.125 57.665 56.400 0.233 0.000 0.811 151 E CB -0.094 29.765 29.700 0.266 0.000 0.746 151 E HN 0.238 nan 8.360 nan 0.000 0.466 152 M N 0.500 120.138 119.600 0.063 0.000 2.159 152 M HA -0.108 4.372 4.480 0.000 0.000 0.263 152 M C 1.516 177.776 176.300 -0.067 0.000 1.063 152 M CA 1.131 56.405 55.300 -0.043 0.000 1.110 152 M CB -0.912 31.647 32.600 -0.068 0.000 1.374 152 M HN 0.158 nan 8.290 nan 0.000 0.411 153 N N -0.303 118.399 118.700 0.003 0.000 2.142 153 N HA -0.176 4.564 4.740 0.000 0.000 0.186 153 N C 1.682 177.218 175.510 0.043 0.000 1.023 153 N CA 1.074 54.124 53.050 0.001 0.000 0.852 153 N CB -0.725 37.780 38.487 0.031 0.000 0.998 153 N HN 0.362 nan 8.380 nan 0.000 0.424 154 Y N 1.644 121.933 120.300 -0.019 0.000 2.070 154 Y HA -0.155 4.395 4.550 0.000 0.000 0.280 154 Y C 2.312 178.209 175.900 -0.005 0.000 1.148 154 Y CA 1.164 59.267 58.100 0.004 0.000 1.125 154 Y CB -0.728 37.762 38.460 0.050 0.000 0.975 154 Y HN -0.070 nan 8.280 nan 0.000 0.492 155 I N 0.402 120.906 120.570 -0.110 0.000 2.361 155 I HA -0.277 3.893 4.170 0.000 0.000 0.251 155 I C 2.251 178.144 176.117 -0.372 0.000 1.133 155 I CA 1.231 62.364 61.300 -0.278 0.000 1.413 155 I CB -0.636 37.281 38.000 -0.138 0.000 1.073 155 I HN 0.386 nan 8.210 nan 0.000 0.424 156 I N 0.089 120.451 120.570 -0.348 0.000 2.226 156 I HA -0.313 3.857 4.170 0.000 0.000 0.245 156 I C 2.519 178.549 176.117 -0.146 0.000 1.100 156 I CA 1.348 62.417 61.300 -0.385 0.000 1.374 156 I CB -0.661 37.140 38.000 -0.332 0.000 1.057 156 I HN 0.283 nan 8.210 nan 0.000 0.413 157 A N 1.161 123.896 122.820 -0.142 0.000 1.873 157 A HA -0.140 4.180 4.320 0.000 0.000 0.215 157 A C 2.235 179.732 177.584 -0.146 0.000 1.186 157 A CA 1.079 53.057 52.037 -0.098 0.000 0.616 157 A CB -0.525 18.434 19.000 -0.068 0.000 0.823 157 A HN 0.254 nan 8.150 nan 0.000 0.442 158 I N 0.261 120.674 120.570 -0.261 0.000 2.151 158 I HA -0.270 3.901 4.170 0.000 0.000 0.243 158 I C 2.439 178.426 176.117 -0.217 0.000 1.080 158 I CA 1.594 62.741 61.300 -0.255 0.000 1.339 158 I CB -1.150 36.643 38.000 -0.346 0.000 1.039 158 I HN 0.315 nan 8.210 nan 0.000 0.409 159 I N 0.600 120.999 120.570 -0.286 0.000 2.361 159 I HA -0.268 3.902 4.170 0.000 0.000 0.251 159 I C 2.379 178.386 176.117 -0.183 0.000 1.133 159 I CA 1.202 62.296 61.300 -0.342 0.000 1.413 159 I CB -0.345 37.340 38.000 -0.526 0.000 1.073 159 I HN 0.302 nan 8.210 nan 0.000 0.424 160 E N 0.727 120.873 120.200 -0.090 0.000 2.150 160 E HA -0.218 4.132 4.350 0.000 0.000 0.193 160 E C 2.323 178.892 176.600 -0.052 0.000 0.985 160 E CA 1.414 57.781 56.400 -0.056 0.000 0.814 160 E CB -0.108 29.582 29.700 -0.017 0.000 0.752 160 E HN 0.653 nan 8.360 nan 0.000 0.466 161 E N 1.272 121.436 120.200 -0.060 0.000 2.170 161 E HA -0.068 4.282 4.350 0.000 0.000 0.191 161 E C 0.959 177.538 176.600 -0.034 0.000 0.981 161 E CA 0.663 57.040 56.400 -0.039 0.000 0.830 161 E CB -0.162 29.515 29.700 -0.038 0.000 0.775 161 E HN 0.248 nan 8.360 nan 0.000 0.470 162 Q N -0.240 119.524 119.800 -0.059 0.000 3.075 162 Q HA 0.171 4.511 4.340 0.000 0.000 0.318 162 Q C -2.208 173.751 176.000 -0.069 0.000 0.907 162 Q CA -1.428 54.347 55.803 -0.045 0.000 0.882 162 Q CB 1.969 30.685 28.738 -0.037 0.000 1.386 162 Q HN 0.300 nan 8.270 nan 0.000 0.408 163 P HA -0.114 nan 4.420 nan 0.000 0.234 163 P C 0.307 177.717 177.300 0.183 0.000 1.167 163 P CA 0.782 63.939 63.100 0.096 0.000 0.763 163 P CB 0.422 32.184 31.700 0.103 0.000 0.835 164 K N -0.290 120.121 120.400 0.019 0.000 2.455 164 K HA 0.147 4.467 4.320 0.000 0.000 0.206 164 K C 0.456 176.885 176.600 -0.286 0.000 1.027 164 K CA -0.321 55.912 56.287 -0.091 0.000 1.113 164 K CB -0.003 32.538 32.500 0.069 0.000 0.850 164 K HN 0.111 nan 8.250 nan 0.000 0.503 165 N N 0.588 119.151 118.700 -0.228 0.000 2.434 165 N HA 0.051 4.791 4.740 0.000 0.000 0.272 165 N C 0.533 175.952 175.510 -0.153 0.000 1.040 165 N CA 0.018 52.998 53.050 -0.117 0.000 0.956 165 N CB 0.607 39.069 38.487 -0.043 0.000 1.108 165 N HN -0.063 nan 8.380 nan 0.000 0.481 166 Y N 2.536 122.839 120.300 0.005 0.000 2.200 166 Y HA -0.174 4.376 4.550 0.000 0.000 0.290 166 Y C 2.100 178.045 175.900 0.075 0.000 1.137 166 Y CA 1.381 59.546 58.100 0.109 0.000 1.163 166 Y CB 0.126 38.674 38.460 0.147 0.000 0.988 166 Y HN 0.572 nan 8.280 nan 0.000 0.518 167 Q N -0.228 119.667 119.800 0.159 0.000 2.096 167 Q HA -0.159 4.181 4.340 0.000 0.000 0.204 167 Q C 2.528 178.288 176.000 -0.400 0.000 0.982 167 Q CA 2.031 57.809 55.803 -0.041 0.000 0.850 167 Q CB -0.992 27.733 28.738 -0.021 0.000 0.901 167 Q HN 0.555 nan 8.270 nan 0.000 0.422 168 V N -3.356 116.271 119.914 -0.479 0.000 2.427 168 V HA -0.165 3.955 4.120 0.000 0.000 0.248 168 V C 1.616 177.408 176.094 -0.504 0.000 1.051 168 V CA 1.422 63.291 62.300 -0.718 0.000 1.048 168 V CB -1.030 30.430 31.823 -0.605 0.000 0.666 168 V HN 0.347 nan 8.190 nan 0.000 0.456 169 W N 0.250 121.385 121.300 -0.274 0.000 2.436 169 W HA 0.022 4.682 4.660 0.000 0.000 0.284 169 W C 2.675 179.098 176.519 -0.160 0.000 1.225 169 W CA 1.450 58.664 57.345 -0.218 0.000 1.271 169 W CB -0.498 28.889 29.460 -0.122 0.000 1.114 169 W HN 0.447 nan 8.180 nan 0.000 0.559 170 H N -1.391 117.701 119.070 0.036 0.000 2.357 170 H HA -0.219 4.337 4.556 0.000 0.000 0.301 170 H C 2.100 177.349 175.328 -0.132 0.000 1.082 170 H CA 2.484 58.513 56.048 -0.032 0.000 1.342 170 H CB -0.605 29.157 29.762 -0.000 0.000 1.389 170 H HN 0.150 nan 8.280 nan 0.000 0.511 171 H N 0.396 119.201 119.070 -0.443 0.000 2.319 171 H HA -0.087 4.469 4.556 0.000 0.000 0.299 171 H C 2.622 177.675 175.328 -0.458 0.000 1.092 171 H CA 2.158 57.900 56.048 -0.510 0.000 1.302 171 H CB -0.141 29.239 29.762 -0.636 0.000 1.373 171 H HN 0.255 nan 8.280 nan 0.000 0.497 172 R N 0.258 120.523 120.500 -0.392 0.000 2.096 172 R HA -0.146 4.194 4.340 0.000 0.000 0.235 172 R C 2.545 178.685 176.300 -0.266 0.000 1.127 172 R CA 1.624 57.497 56.100 -0.380 0.000 0.968 172 R CB -0.179 29.858 30.300 -0.438 0.000 0.861 172 R HN 0.327 nan 8.270 nan 0.000 0.440 173 R N 0.026 120.386 120.500 -0.234 0.000 2.096 173 R HA -0.086 4.254 4.340 0.000 0.000 0.235 173 R C 2.062 178.090 176.300 -0.452 0.000 1.127 173 R CA 1.452 57.354 56.100 -0.330 0.000 0.968 173 R CB -0.095 29.884 30.300 -0.536 0.000 0.861 173 R HN 0.109 nan 8.270 nan 0.000 0.440 174 V N 1.386 120.934 119.914 -0.610 0.000 2.343 174 V HA -0.249 3.871 4.120 0.000 0.000 0.247 174 V C 2.363 177.942 176.094 -0.857 0.000 1.051 174 V CA 1.636 63.487 62.300 -0.747 0.000 1.036 174 V CB -0.387 30.873 31.823 -0.939 0.000 0.654 174 V HN 0.342 nan 8.190 nan 0.000 0.451 175 L N -0.434 120.346 121.223 -0.739 0.000 2.017 175 L HA -0.162 4.178 4.340 0.000 0.000 0.208 175 L C 2.493 179.306 176.870 -0.095 0.000 1.073 175 L CA 1.278 55.847 54.840 -0.451 0.000 0.745 175 L CB -0.713 41.130 42.059 -0.359 0.000 0.894 175 L HN 0.202 nan 8.230 nan 0.000 0.432 176 V N -0.196 119.706 119.914 -0.021 0.000 2.407 176 V HA -0.274 3.846 4.120 0.000 0.000 0.248 176 V C 2.345 178.650 176.094 0.350 0.000 1.055 176 V CA 1.735 64.141 62.300 0.176 0.000 1.049 176 V CB -0.489 31.533 31.823 0.332 0.000 0.662 176 V HN 0.451 nan 8.190 nan 0.000 0.455 177 E N -1.038 119.368 120.200 0.343 0.000 2.072 177 E HA -0.214 4.136 4.350 0.000 0.000 0.191 177 E C 2.123 178.971 176.600 0.414 0.000 0.985 177 E CA 1.540 58.193 56.400 0.422 0.000 0.801 177 E CB -0.167 29.705 29.700 0.286 0.000 0.750 177 E HN 0.643 nan 8.360 nan 0.000 0.452 178 W N 0.809 122.186 121.300 0.127 0.000 2.335 178 W HA -0.116 4.544 4.660 0.000 0.000 0.311 178 W C 2.006 178.574 176.519 0.082 0.000 1.213 178 W CA 0.781 58.174 57.345 0.080 0.000 1.274 178 W CB -0.974 28.507 29.460 0.036 0.000 1.148 178 W HN 0.111 nan 8.180 nan 0.000 0.498 179 L N 0.271 121.691 121.223 0.328 0.000 2.291 179 L HA -0.074 4.266 4.340 0.000 0.000 0.214 179 L C 1.248 178.228 176.870 0.183 0.000 1.120 179 L CA 0.800 55.759 54.840 0.197 0.000 0.799 179 L CB -0.697 41.438 42.059 0.126 0.000 0.925 179 L HN -0.120 nan 8.230 nan 0.000 0.446 180 K N 0.689 121.251 120.400 0.271 0.000 3.069 180 K HA -0.223 4.097 4.320 0.000 0.000 0.267 180 K C -0.264 176.464 176.600 0.213 0.000 1.082 180 K CA 0.821 57.328 56.287 0.368 0.000 0.782 180 K CB -1.690 30.969 32.500 0.266 0.000 1.230 180 K HN 0.366 nan 8.250 nan 0.000 0.488 181 D N 0.273 120.682 120.400 0.015 0.000 2.454 181 D HA 0.249 4.889 4.640 0.000 0.000 0.247 181 D C -1.686 174.401 176.300 -0.354 0.000 1.129 181 D CA -1.938 51.980 54.000 -0.138 0.000 0.877 181 D CB 1.243 42.014 40.800 -0.048 0.000 1.082 181 D HN -0.065 nan 8.370 nan 0.000 0.537 182 P HA 0.046 nan 4.420 nan 0.000 0.267 182 P C 0.966 178.072 177.300 -0.323 0.000 1.289 182 P CA 0.010 62.713 63.100 -0.661 0.000 0.866 182 P CB 0.327 31.282 31.700 -1.241 0.000 1.309 183 S N 0.618 116.184 115.700 -0.224 0.000 2.407 183 S HA -0.254 4.216 4.470 0.000 0.000 0.235 183 S C 1.894 176.438 174.600 -0.094 0.000 1.036 183 S CA 1.286 59.407 58.200 -0.133 0.000 1.013 183 S CB -1.066 62.079 63.200 -0.092 0.000 0.820 183 S HN 0.286 nan 8.310 nan 0.000 0.476 184 Q N 0.034 119.783 119.800 -0.085 0.000 2.339 184 Q HA 0.073 4.413 4.340 0.000 0.000 0.205 184 Q C 1.984 177.995 176.000 0.018 0.000 0.925 184 Q CA 0.476 56.256 55.803 -0.038 0.000 0.898 184 Q CB -0.047 28.657 28.738 -0.057 0.000 1.013 184 Q HN 0.485 nan 8.270 nan 0.000 0.504 185 E N 1.651 121.856 120.200 0.008 0.000 2.035 185 E HA -0.221 4.129 4.350 0.000 0.000 0.204 185 E C 2.090 178.753 176.600 0.105 0.000 1.025 185 E CA 1.203 57.675 56.400 0.120 0.000 0.835 185 E CB -0.575 29.167 29.700 0.070 0.000 0.764 185 E HN 0.348 nan 8.360 nan 0.000 0.457 186 L N 0.602 121.806 121.223 -0.031 0.000 2.081 186 L HA -0.215 4.125 4.340 0.000 0.000 0.212 186 L C 2.678 179.471 176.870 -0.129 0.000 1.080 186 L CA 1.592 56.360 54.840 -0.121 0.000 0.754 186 L CB -0.444 41.506 42.059 -0.182 0.000 0.893 186 L HN 0.234 nan 8.230 nan 0.000 0.433 187 E N -0.008 120.160 120.200 -0.053 0.000 2.072 187 E HA -0.238 4.112 4.350 0.000 0.000 0.190 187 E C 2.162 178.767 176.600 0.007 0.000 0.982 187 E CA 0.908 57.285 56.400 -0.037 0.000 0.803 187 E CB -0.076 29.621 29.700 -0.006 0.000 0.755 187 E HN 0.355 nan 8.360 nan 0.000 0.453 188 F N 1.608 121.522 119.950 -0.061 0.000 2.095 188 F HA -0.184 4.343 4.527 0.000 0.000 0.298 188 F C 1.901 177.684 175.800 -0.029 0.000 1.104 188 F CA 1.569 59.540 58.000 -0.049 0.000 1.232 188 F CB -0.303 38.666 39.000 -0.050 0.000 0.987 188 F HN -0.003 nan 8.300 nan 0.000 0.475 189 I N 0.486 120.953 120.570 -0.172 0.000 2.226 189 I HA -0.310 3.860 4.170 0.000 0.000 0.245 189 I C 2.717 178.654 176.117 -0.300 0.000 1.100 189 I CA 1.234 62.382 61.300 -0.254 0.000 1.374 189 I CB -1.042 36.912 38.000 -0.076 0.000 1.057 189 I HN 0.272 nan 8.210 nan 0.000 0.413 190 A N 0.530 123.210 122.820 -0.233 0.000 1.940 190 A HA -0.262 4.058 4.320 0.000 0.000 0.219 190 A C 1.854 179.371 177.584 -0.113 0.000 1.176 190 A CA 2.313 54.270 52.037 -0.132 0.000 0.631 190 A CB -0.624 18.315 19.000 -0.101 0.000 0.814 190 A HN 0.360 nan 8.150 nan 0.000 0.446 191 D N -0.169 120.128 120.400 -0.172 0.000 2.097 191 D HA -0.092 4.548 4.640 0.000 0.000 0.197 191 D C 1.846 178.028 176.300 -0.196 0.000 0.984 191 D CA 0.896 54.803 54.000 -0.155 0.000 0.826 191 D CB -0.187 40.522 40.800 -0.151 0.000 0.973 191 D HN 0.319 nan 8.370 nan 0.000 0.460 192 I N 0.621 120.990 120.570 -0.336 0.000 2.226 192 I HA -0.182 3.988 4.170 0.000 0.000 0.245 192 I C 2.246 178.272 176.117 -0.151 0.000 1.100 192 I CA 0.881 62.025 61.300 -0.260 0.000 1.374 192 I CB -0.920 36.900 38.000 -0.301 0.000 1.057 192 I HN 0.121 nan 8.210 nan 0.000 0.413 193 L N 0.482 121.593 121.223 -0.187 0.000 2.450 193 L HA -0.179 4.161 4.340 0.000 0.000 0.224 193 L C 2.056 178.895 176.870 -0.051 0.000 1.149 193 L CA 0.636 55.387 54.840 -0.149 0.000 0.816 193 L CB -0.587 41.331 42.059 -0.235 0.000 0.932 193 L HN 0.349 nan 8.230 nan 0.000 0.449 194 N N -0.233 118.436 118.700 -0.052 0.000 2.416 194 N HA -0.102 4.638 4.740 0.000 0.000 0.177 194 N C 1.611 177.115 175.510 -0.009 0.000 1.036 194 N CA 0.792 53.831 53.050 -0.019 0.000 0.901 194 N CB 0.240 38.715 38.487 -0.021 0.000 0.976 194 N HN 0.523 nan 8.380 nan 0.000 0.444 195 Q N -0.680 119.108 119.800 -0.019 0.000 2.398 195 Q HA 0.023 4.363 4.340 0.000 0.000 0.204 195 Q C -0.492 175.518 176.000 0.018 0.000 0.932 195 Q CA 0.537 56.339 55.803 -0.002 0.000 0.916 195 Q CB 0.611 29.343 28.738 -0.009 0.000 1.024 195 Q HN 0.084 nan 8.270 nan 0.000 0.504 196 D N -1.083 119.330 120.400 0.022 0.000 2.296 196 D HA 0.184 4.824 4.640 0.000 0.000 0.224 196 D C -0.366 175.978 176.300 0.072 0.000 1.324 196 D CA -0.123 53.909 54.000 0.053 0.000 0.940 196 D CB 0.688 41.526 40.800 0.063 0.000 1.492 196 D HN -0.001 nan 8.370 nan 0.000 0.531 197 A N 3.338 126.221 122.820 0.105 0.000 2.225 197 A HA -0.078 4.242 4.320 0.000 0.000 0.215 197 A C 1.422 179.239 177.584 0.388 0.000 1.164 197 A CA 0.979 53.131 52.037 0.191 0.000 0.710 197 A CB 0.014 19.114 19.000 0.167 0.000 0.780 197 A HN 0.441 nan 8.150 nan 0.000 0.473 198 K N -0.242 120.330 120.400 0.286 0.000 2.413 198 K HA 0.073 4.393 4.320 0.000 0.000 0.204 198 K C 0.129 176.915 176.600 0.309 0.000 1.041 198 K CA -0.400 56.082 56.287 0.326 0.000 1.082 198 K CB 0.249 32.857 32.500 0.180 0.000 0.871 198 K HN 0.315 nan 8.250 nan 0.000 0.535 199 N N 1.491 120.321 118.700 0.217 0.000 2.394 199 N HA -0.148 4.592 4.740 0.000 0.000 0.277 199 N C 0.492 176.084 175.510 0.136 0.000 1.346 199 N CA 0.517 53.648 53.050 0.135 0.000 0.910 199 N CB 0.188 38.702 38.487 0.046 0.000 1.201 199 N HN 0.184 nan 8.380 nan 0.000 0.488 200 Y N 4.636 124.922 120.300 -0.022 0.000 2.207 200 Y HA -0.246 4.304 4.550 0.000 0.000 0.287 200 Y C 2.061 177.787 175.900 -0.290 0.000 1.156 200 Y CA 1.728 59.762 58.100 -0.111 0.000 1.182 200 Y CB 0.037 38.358 38.460 -0.231 0.000 0.979 200 Y HN 0.714 nan 8.280 nan 0.000 0.521 201 H N -1.332 117.576 119.070 -0.269 0.000 2.353 201 H HA -0.129 4.427 4.556 0.000 0.000 0.300 201 H C 2.340 176.964 175.328 -1.174 0.000 1.090 201 H CA 1.231 56.800 56.048 -0.799 0.000 1.327 201 H CB -0.627 28.379 29.762 -1.259 0.000 1.383 201 H HN 0.479 nan 8.280 nan 0.000 0.508 202 A N 0.868 123.174 122.820 -0.857 0.000 1.877 202 A HA -0.174 4.147 4.320 0.000 0.000 0.216 202 A C 2.276 179.550 177.584 -0.518 0.000 1.186 202 A CA 1.318 52.885 52.037 -0.783 0.000 0.620 202 A CB -1.168 17.538 19.000 -0.490 0.000 0.822 202 A HN 0.435 nan 8.150 nan 0.000 0.443 203 W N -0.435 120.676 121.300 -0.315 0.000 2.388 203 W HA -0.100 4.560 4.660 0.000 0.000 0.294 203 W C 2.651 178.980 176.519 -0.318 0.000 1.212 203 W CA 1.328 58.500 57.345 -0.288 0.000 1.271 203 W CB -0.151 29.095 29.460 -0.357 0.000 1.126 203 W HN 0.458 nan 8.180 nan 0.000 0.535 204 Q N -0.514 119.185 119.800 -0.168 0.000 2.050 204 Q HA -0.287 4.053 4.340 0.000 0.000 0.202 204 Q C 2.085 178.089 176.000 0.006 0.000 0.980 204 Q CA 1.999 57.728 55.803 -0.123 0.000 0.840 204 Q CB -0.332 28.343 28.738 -0.106 0.000 0.898 204 Q HN 0.371 nan 8.270 nan 0.000 0.424 205 H N -0.011 118.986 119.070 -0.121 0.000 2.353 205 H HA -0.055 4.501 4.556 0.000 0.000 0.300 205 H C 2.076 177.516 175.328 0.187 0.000 1.090 205 H CA 1.912 58.017 56.048 0.095 0.000 1.327 205 H CB 0.126 29.964 29.762 0.126 0.000 1.383 205 H HN 0.078 nan 8.280 nan 0.000 0.508 206 R N 0.070 120.611 120.500 0.068 0.000 2.081 206 R HA -0.149 4.191 4.340 0.000 0.000 0.235 206 R C 2.287 178.581 176.300 -0.010 0.000 1.131 206 R CA 1.894 57.997 56.100 0.004 0.000 0.960 206 R CB -0.026 30.233 30.300 -0.068 0.000 0.856 206 R HN 0.523 nan 8.270 nan 0.000 0.436 207 Q N -1.025 118.745 119.800 -0.050 0.000 2.119 207 Q HA -0.225 4.115 4.340 0.000 0.000 0.201 207 Q C 1.720 177.757 176.000 0.062 0.000 0.972 207 Q CA 1.672 57.379 55.803 -0.161 0.000 0.847 207 Q CB -0.236 28.152 28.738 -0.583 0.000 0.903 207 Q HN 0.465 nan 8.270 nan 0.000 0.433 208 W N 0.893 122.146 121.300 -0.078 0.000 2.354 208 W HA -0.223 4.437 4.660 0.000 0.000 0.315 208 W C 1.862 178.367 176.519 -0.023 0.000 1.206 208 W CA 1.444 58.770 57.345 -0.033 0.000 1.290 208 W CB -0.546 28.874 29.460 -0.066 0.000 1.152 208 W HN -0.180 nan 8.180 nan 0.000 0.489 209 V N 1.675 121.442 119.914 -0.245 0.000 2.231 209 V HA -0.373 3.747 4.120 0.000 0.000 0.248 209 V C 2.354 178.254 176.094 -0.323 0.000 1.054 209 V CA 2.459 64.499 62.300 -0.433 0.000 1.015 209 V CB -1.120 30.573 31.823 -0.217 0.000 0.638 209 V HN 0.269 nan 8.190 nan 0.000 0.444 210 I N -0.352 120.042 120.570 -0.293 0.000 2.194 210 I HA -0.335 3.835 4.170 0.000 0.000 0.246 210 I C 2.643 178.337 176.117 -0.705 0.000 1.093 210 I CA 2.021 63.017 61.300 -0.507 0.000 1.355 210 I CB -0.346 37.354 38.000 -0.500 0.000 1.046 210 I HN 0.383 nan 8.210 nan 0.000 0.413 211 Q N 1.123 120.681 119.800 -0.404 0.000 2.020 211 Q HA -0.250 4.090 4.340 0.000 0.000 0.198 211 Q C 2.017 177.889 176.000 -0.214 0.000 0.974 211 Q CA 1.754 57.465 55.803 -0.154 0.000 0.829 211 Q CB -0.153 28.667 28.738 0.136 0.000 0.894 211 Q HN 0.281 nan 8.270 nan 0.000 0.433 212 E N -0.736 119.192 120.200 -0.453 0.000 2.118 212 E HA -0.128 4.222 4.350 0.000 0.000 0.195 212 E C 0.319 176.445 176.600 -0.790 0.000 0.992 212 E CA 1.215 57.203 56.400 -0.688 0.000 0.804 212 E CB -0.080 28.880 29.700 -1.232 0.000 0.741 212 E HN 0.460 nan 8.360 nan 0.000 0.458 213 F N 0.170 119.891 119.950 -0.381 0.000 2.698 213 F HA 0.282 4.809 4.527 0.000 0.000 0.304 213 F C -0.090 175.584 175.800 -0.209 0.000 1.108 213 F CA -0.129 57.717 58.000 -0.256 0.000 1.263 213 F CB -0.143 38.697 39.000 -0.266 0.000 1.013 213 F HN -0.124 nan 8.300 nan 0.000 0.532 214 R N 0.485 120.918 120.500 -0.110 0.000 3.038 214 R HA -0.229 4.111 4.340 0.000 0.000 0.242 214 R C -1.564 174.638 176.300 -0.163 0.000 0.866 214 R CA 0.604 56.661 56.100 -0.072 0.000 0.601 214 R CB -2.597 27.804 30.300 0.169 0.000 1.107 214 R HN 0.523 nan 8.270 nan 0.000 0.492 215 L N 1.253 122.211 121.223 -0.441 0.000 2.956 215 L HA 0.291 4.631 4.340 0.000 0.000 0.232 215 L C 0.541 177.218 176.870 -0.321 0.000 1.291 215 L CA -0.666 54.007 54.840 -0.278 0.000 1.122 215 L CB -0.195 41.725 42.059 -0.231 0.000 1.461 215 L HN 0.424 nan 8.230 nan 0.000 0.470 216 W N -0.516 120.764 121.300 -0.033 0.000 2.576 216 W HA -0.025 4.635 4.660 0.000 0.000 0.270 216 W C 1.890 178.386 176.519 -0.037 0.000 1.255 216 W CA -0.112 57.204 57.345 -0.048 0.000 1.314 216 W CB -0.078 29.326 29.460 -0.094 0.000 1.101 216 W HN 0.328 nan 8.180 nan 0.000 0.595 217 D N 0.879 121.380 120.400 0.168 0.000 2.248 217 D HA -0.249 4.392 4.640 0.000 0.000 0.191 217 D C 0.975 177.312 176.300 0.062 0.000 1.013 217 D CA 1.794 55.848 54.000 0.089 0.000 0.883 217 D CB -0.567 40.264 40.800 0.052 0.000 0.915 217 D HN 0.310 nan 8.370 nan 0.000 0.448 218 N N -0.803 117.928 118.700 0.051 0.000 2.171 218 N HA 0.006 4.746 4.740 0.000 0.000 0.212 218 N C 1.175 176.738 175.510 0.087 0.000 1.184 218 N CA -0.036 53.043 53.050 0.049 0.000 0.888 218 N CB 0.639 39.139 38.487 0.022 0.000 1.038 218 N HN 0.013 nan 8.380 nan 0.000 0.517 219 E N 0.835 121.101 120.200 0.110 0.000 2.077 219 E HA -0.064 4.286 4.350 0.000 0.000 0.193 219 E C 1.578 178.294 176.600 0.192 0.000 0.989 219 E CA 0.714 57.223 56.400 0.181 0.000 0.800 219 E CB -0.167 29.659 29.700 0.210 0.000 0.746 219 E HN 0.192 nan 8.360 nan 0.000 0.452 220 L N 0.921 122.213 121.223 0.115 0.000 2.127 220 L HA -0.177 4.163 4.340 0.000 0.000 0.211 220 L C 2.276 179.148 176.870 0.003 0.000 1.089 220 L CA 1.929 56.788 54.840 0.032 0.000 0.757 220 L CB -0.539 41.504 42.059 -0.027 0.000 0.899 220 L HN 0.278 nan 8.230 nan 0.000 0.434 221 Q N -2.075 117.752 119.800 0.044 0.000 2.083 221 Q HA -0.255 4.085 4.340 0.000 0.000 0.198 221 Q C 2.245 178.290 176.000 0.074 0.000 0.969 221 Q CA 1.559 57.382 55.803 0.034 0.000 0.838 221 Q CB -0.340 28.426 28.738 0.046 0.000 0.900 221 Q HN 0.620 nan 8.270 nan 0.000 0.436 222 Y N 0.598 120.901 120.300 0.006 0.000 2.181 222 Y HA -0.225 4.325 4.550 0.000 0.000 0.288 222 Y C 1.961 177.878 175.900 0.028 0.000 1.146 222 Y CA 1.409 59.523 58.100 0.023 0.000 1.164 222 Y CB -0.372 38.115 38.460 0.045 0.000 0.982 222 Y HN -0.067 nan 8.280 nan 0.000 0.515 223 V N 0.573 120.489 119.914 0.003 0.000 2.295 223 V HA -0.313 3.807 4.120 0.000 0.000 0.246 223 V C 2.172 178.145 176.094 -0.202 0.000 1.049 223 V CA 2.290 64.515 62.300 -0.125 0.000 1.024 223 V CB -0.671 31.107 31.823 -0.075 0.000 0.648 223 V HN 0.393 nan 8.190 nan 0.000 0.447 224 D N -0.623 119.687 120.400 -0.150 0.000 2.158 224 D HA -0.239 4.401 4.640 0.000 0.000 0.197 224 D C 2.177 178.418 176.300 -0.099 0.000 0.995 224 D CA 1.752 55.683 54.000 -0.114 0.000 0.846 224 D CB -0.163 40.584 40.800 -0.087 0.000 0.941 224 D HN 0.600 nan 8.370 nan 0.000 0.456 225 Q N 0.380 120.110 119.800 -0.117 0.000 2.046 225 Q HA -0.118 4.223 4.340 0.000 0.000 0.200 225 Q C 2.463 178.368 176.000 -0.158 0.000 0.975 225 Q CA 0.792 56.528 55.803 -0.113 0.000 0.836 225 Q CB -0.146 28.534 28.738 -0.096 0.000 0.896 225 Q HN 0.286 nan 8.270 nan 0.000 0.428 226 L N 0.564 121.628 121.223 -0.264 0.000 2.141 226 L HA -0.152 4.188 4.340 0.000 0.000 0.209 226 L C 2.477 179.251 176.870 -0.160 0.000 1.094 226 L CA 0.588 55.291 54.840 -0.228 0.000 0.763 226 L CB -0.253 41.630 42.059 -0.294 0.000 0.908 226 L HN 0.334 nan 8.230 nan 0.000 0.437 227 L N -0.616 120.486 121.223 -0.201 0.000 2.201 227 L HA -0.212 4.128 4.340 0.000 0.000 0.212 227 L C 2.776 179.582 176.870 -0.107 0.000 1.105 227 L CA 0.910 55.624 54.840 -0.209 0.000 0.775 227 L CB -0.338 41.520 42.059 -0.334 0.000 0.913 227 L HN 0.093 nan 8.230 nan 0.000 0.440 228 K N -0.579 119.772 120.400 -0.082 0.000 2.167 228 K HA -0.100 4.221 4.320 0.000 0.000 0.203 228 K C 1.820 178.403 176.600 -0.029 0.000 1.052 228 K CA 0.876 57.137 56.287 -0.044 0.000 0.956 228 K CB -0.221 32.259 32.500 -0.033 0.000 0.735 228 K HN 0.496 nan 8.250 nan 0.000 0.451 229 E N 0.031 120.208 120.200 -0.039 0.000 2.150 229 E HA -0.107 4.243 4.350 0.000 0.000 0.193 229 E C 0.207 176.806 176.600 -0.001 0.000 0.985 229 E CA 1.130 57.518 56.400 -0.019 0.000 0.814 229 E CB 0.206 29.890 29.700 -0.027 0.000 0.752 229 E HN 0.243 nan 8.360 nan 0.000 0.466 230 D N -0.632 119.767 120.400 -0.002 0.000 2.362 230 D HA -0.038 4.602 4.640 0.000 0.000 0.228 230 D C -0.017 176.308 176.300 0.042 0.000 1.326 230 D CA -0.161 53.856 54.000 0.028 0.000 0.927 230 D CB 0.838 41.662 40.800 0.040 0.000 1.501 230 D HN -0.109 nan 8.370 nan 0.000 0.519 231 V N 4.349 124.302 119.914 0.066 0.000 3.186 231 V HA -0.030 4.091 4.120 0.000 0.000 0.270 231 V C 1.715 177.980 176.094 0.285 0.000 1.149 231 V CA 1.530 63.917 62.300 0.145 0.000 1.160 231 V CB -0.343 31.561 31.823 0.135 0.000 0.758 231 V HN 0.427 nan 8.190 nan 0.000 0.516 232 R N 0.221 120.827 120.500 0.176 0.000 2.317 232 R HA 0.116 4.456 4.340 0.000 0.000 0.208 232 R C 0.759 177.151 176.300 0.153 0.000 0.914 232 R CA -0.156 56.037 56.100 0.155 0.000 1.060 232 R CB -0.119 30.244 30.300 0.105 0.000 1.015 232 R HN 0.393 nan 8.270 nan 0.000 0.498 233 N N 1.695 120.486 118.700 0.151 0.000 2.400 233 N HA -0.074 4.666 4.740 0.000 0.000 0.267 233 N C 0.446 176.036 175.510 0.135 0.000 1.208 233 N CA 0.280 53.391 53.050 0.102 0.000 0.951 233 N CB 0.559 39.079 38.487 0.054 0.000 1.227 233 N HN 0.055 nan 8.380 nan 0.000 0.488 234 N N 1.941 120.697 118.700 0.094 0.000 2.205 234 N HA -0.127 4.613 4.740 0.000 0.000 0.186 234 N C 1.125 176.606 175.510 -0.048 0.000 1.015 234 N CA 1.416 54.510 53.050 0.073 0.000 0.862 234 N CB 0.238 38.731 38.487 0.010 0.000 0.986 234 N HN 0.384 nan 8.380 nan 0.000 0.429 235 S N -0.982 114.588 115.700 -0.216 0.000 2.382 235 S HA -0.077 4.393 4.470 0.000 0.000 0.228 235 S C 1.961 176.051 174.600 -0.849 0.000 1.027 235 S CA 1.019 58.837 58.200 -0.637 0.000 0.991 235 S CB -0.230 62.413 63.200 -0.929 0.000 0.823 235 S HN 0.188 nan 8.310 nan 0.000 0.469 236 V N -0.145 119.435 119.914 -0.556 0.000 2.453 236 V HA -0.125 3.995 4.120 0.000 0.000 0.247 236 V C 1.858 177.732 176.094 -0.368 0.000 1.048 236 V CA 1.254 63.257 62.300 -0.495 0.000 1.049 236 V CB -0.791 30.843 31.823 -0.316 0.000 0.672 236 V HN 0.565 nan 8.190 nan 0.000 0.457 237 W N 0.592 121.747 121.300 -0.242 0.000 2.363 237 W HA -0.166 4.494 4.660 0.000 0.000 0.296 237 W C 2.512 178.958 176.519 -0.120 0.000 1.212 237 W CA 1.735 58.950 57.345 -0.216 0.000 1.260 237 W CB -0.509 28.847 29.460 -0.173 0.000 1.131 237 W HN 0.307 nan 8.180 nan 0.000 0.530 238 N N 0.121 118.860 118.700 0.065 0.000 2.142 238 N HA -0.231 4.509 4.740 0.000 0.000 0.186 238 N C 1.725 177.296 175.510 0.103 0.000 1.023 238 N CA 1.660 54.752 53.050 0.071 0.000 0.852 238 N CB -0.373 38.065 38.487 -0.081 0.000 0.998 238 N HN 0.005 nan 8.380 nan 0.000 0.424 239 Q N 0.800 120.546 119.800 -0.090 0.000 2.124 239 Q HA -0.075 4.265 4.340 0.000 0.000 0.202 239 Q C 2.087 178.238 176.000 0.251 0.000 0.977 239 Q CA 1.426 57.276 55.803 0.078 0.000 0.850 239 Q CB -0.250 28.457 28.738 -0.051 0.000 0.901 239 Q HN 0.343 nan 8.270 nan 0.000 0.429 240 R N -1.005 119.550 120.500 0.093 0.000 2.083 240 R HA -0.209 4.131 4.340 0.000 0.000 0.237 240 R C 2.357 178.832 176.300 0.290 0.000 1.137 240 R CA 1.692 57.836 56.100 0.074 0.000 0.951 240 R CB -0.527 29.653 30.300 -0.199 0.000 0.851 240 R HN 0.512 nan 8.270 nan 0.000 0.434 241 H N -0.300 119.005 119.070 0.391 0.000 2.421 241 H HA -0.175 4.381 4.556 0.000 0.000 0.298 241 H C 1.805 177.385 175.328 0.419 0.000 1.087 241 H CA 1.775 58.158 56.048 0.558 0.000 1.330 241 H CB -0.199 29.885 29.762 0.537 0.000 1.388 241 H HN 0.246 nan 8.280 nan 0.000 0.526 242 F N 1.161 121.314 119.950 0.338 0.000 2.075 242 F HA -0.197 4.330 4.527 0.000 0.000 0.297 242 F C 2.390 178.335 175.800 0.241 0.000 1.113 242 F CA 1.576 59.750 58.000 0.291 0.000 1.218 242 F CB -0.903 38.264 39.000 0.278 0.000 0.984 242 F HN -0.049 nan 8.300 nan 0.000 0.472 243 V N 1.276 121.282 119.914 0.153 0.000 2.233 243 V HA -0.343 3.777 4.120 0.000 0.000 0.247 243 V C 2.545 178.514 176.094 -0.208 0.000 1.050 243 V CA 2.405 64.722 62.300 0.027 0.000 1.010 243 V CB -0.766 31.157 31.823 0.167 0.000 0.637 243 V HN 0.413 nan 8.190 nan 0.000 0.444 244 I N 1.125 121.596 120.570 -0.164 0.000 2.127 244 I HA -0.270 3.900 4.170 0.000 0.000 0.241 244 I C 2.664 178.511 176.117 -0.450 0.000 1.075 244 I CA 2.098 63.184 61.300 -0.357 0.000 1.334 244 I CB -0.617 37.101 38.000 -0.469 0.000 1.040 244 I HN 0.509 nan 8.210 nan 0.000 0.405 245 S N 0.371 115.873 115.700 -0.330 0.000 2.469 245 S HA -0.110 4.361 4.470 0.000 0.000 0.238 245 S C 1.529 175.944 174.600 -0.308 0.000 0.998 245 S CA 0.999 59.057 58.200 -0.237 0.000 0.957 245 S CB -0.411 62.707 63.200 -0.136 0.000 0.764 245 S HN 0.441 nan 8.310 nan 0.000 0.514 246 N N 1.127 119.523 118.700 -0.507 0.000 2.280 246 N HA 0.110 4.850 4.740 0.000 0.000 0.192 246 N C 1.227 176.174 175.510 -0.937 0.000 1.109 246 N CA 1.130 53.711 53.050 -0.782 0.000 0.855 246 N CB 0.694 38.395 38.487 -1.310 0.000 0.974 246 N HN 0.829 nan 8.380 nan 0.000 0.482 247 T N -2.832 111.308 114.554 -0.689 0.000 3.330 247 T HA -0.008 4.342 4.350 0.000 0.000 0.185 247 T C 1.924 176.404 174.700 -0.368 0.000 0.874 247 T CA 0.901 62.665 62.100 -0.560 0.000 1.268 247 T CB -0.716 67.877 68.868 -0.458 0.000 1.866 247 T HN 0.011 nan 8.240 nan 0.000 0.395 248 T N -0.362 113.999 114.554 -0.321 0.000 2.951 248 T HA 0.411 4.761 4.350 0.000 0.000 0.268 248 T C 1.492 176.038 174.700 -0.257 0.000 1.073 248 T CA 0.960 62.905 62.100 -0.258 0.000 1.134 248 T CB -1.338 67.384 68.868 -0.244 0.000 0.884 248 T HN 1.711 nan 8.240 nan 0.000 0.479 249 G N 0.324 108.924 108.800 -0.333 0.000 2.796 249 G HA2 -0.165 3.795 3.960 0.000 0.000 0.571 249 G HA3 -0.165 3.795 3.960 0.000 0.000 0.571 249 G C -0.213 174.486 174.900 -0.334 0.000 1.370 249 G CA -0.120 44.828 45.100 -0.254 0.000 0.856 249 G HN 0.355 nan 8.290 nan 0.000 0.538 250 Y N 0.521 120.766 120.300 -0.092 0.000 2.467 250 Y HA 0.237 4.787 4.550 0.000 0.000 0.250 250 Y C 2.803 178.682 175.900 -0.035 0.000 1.155 250 Y CA 1.004 59.065 58.100 -0.065 0.000 1.249 250 Y CB 0.569 38.990 38.460 -0.065 0.000 1.146 250 Y HN 0.725 nan 8.280 nan 0.000 0.524 251 S N -1.137 114.614 115.700 0.084 0.000 2.447 251 S HA -0.146 4.324 4.470 0.000 0.000 0.233 251 S C 0.703 175.323 174.600 0.033 0.000 1.006 251 S CA 0.715 58.950 58.200 0.058 0.000 0.957 251 S CB -0.273 62.945 63.200 0.031 0.000 0.773 251 S HN 0.300 nan 8.310 nan 0.000 0.507 252 D N 1.951 122.351 120.400 -0.001 0.000 2.344 252 D HA 0.168 4.808 4.640 0.000 0.000 0.253 252 D C 1.108 177.414 176.300 0.010 0.000 1.255 252 D CA -0.235 53.758 54.000 -0.012 0.000 0.894 252 D CB 0.396 41.166 40.800 -0.049 0.000 1.067 252 D HN 0.147 nan 8.370 nan 0.000 0.492 253 R N 2.946 123.463 120.500 0.028 0.000 2.185 253 R HA -0.230 4.110 4.340 0.000 0.000 0.247 253 R C 1.738 178.055 176.300 0.028 0.000 1.159 253 R CA 1.475 57.601 56.100 0.044 0.000 0.988 253 R CB -0.211 30.118 30.300 0.049 0.000 0.871 253 R HN 0.503 nan 8.270 nan 0.000 0.458 254 A N 0.543 123.368 122.820 0.008 0.000 1.898 254 A HA -0.090 4.230 4.320 0.000 0.000 0.216 254 A C 2.382 179.961 177.584 -0.008 0.000 1.181 254 A CA 1.297 53.333 52.037 -0.001 0.000 0.620 254 A CB -0.337 18.655 19.000 -0.014 0.000 0.819 254 A HN 0.114 nan 8.150 nan 0.000 0.442 255 V N -0.306 119.593 119.914 -0.026 0.000 2.307 255 V HA -0.193 3.927 4.120 0.000 0.000 0.245 255 V C 2.459 178.560 176.094 0.012 0.000 1.045 255 V CA 1.749 64.019 62.300 -0.051 0.000 1.024 255 V CB -0.852 30.890 31.823 -0.134 0.000 0.651 255 V HN 0.548 nan 8.190 nan 0.000 0.449 256 L N 0.191 121.448 121.223 0.057 0.000 2.012 256 L HA -0.170 4.170 4.340 0.000 0.000 0.210 256 L C 2.486 179.392 176.870 0.060 0.000 1.073 256 L CA 2.042 56.950 54.840 0.113 0.000 0.748 256 L CB -0.787 41.326 42.059 0.091 0.000 0.891 256 L HN 0.283 nan 8.230 nan 0.000 0.431 257 E N -0.166 120.055 120.200 0.035 0.000 2.077 257 E HA -0.272 4.078 4.350 0.000 0.000 0.193 257 E C 2.411 179.035 176.600 0.040 0.000 0.989 257 E CA 1.230 57.644 56.400 0.023 0.000 0.800 257 E CB -0.205 29.508 29.700 0.022 0.000 0.746 257 E HN 0.501 nan 8.360 nan 0.000 0.452 258 R N 0.507 121.032 120.500 0.041 0.000 2.091 258 R HA -0.154 4.186 4.340 0.000 0.000 0.238 258 R C 1.946 178.314 176.300 0.113 0.000 1.136 258 R CA 1.498 57.628 56.100 0.051 0.000 0.959 258 R CB -0.002 30.303 30.300 0.008 0.000 0.856 258 R HN 0.031 nan 8.270 nan 0.000 0.437 259 E N 0.216 120.502 120.200 0.143 0.000 2.047 259 E HA -0.115 4.235 4.350 0.000 0.000 0.191 259 E C 2.135 178.911 176.600 0.292 0.000 0.987 259 E CA 1.126 57.696 56.400 0.283 0.000 0.799 259 E CB -0.306 29.624 29.700 0.384 0.000 0.752 259 E HN 0.199 nan 8.360 nan 0.000 0.449 260 V N 1.425 121.421 119.914 0.136 0.000 2.407 260 V HA -0.254 3.866 4.120 0.000 0.000 0.248 260 V C 2.508 178.623 176.094 0.036 0.000 1.055 260 V CA 1.751 64.074 62.300 0.039 0.000 1.049 260 V CB -0.421 31.361 31.823 -0.070 0.000 0.662 260 V HN 0.182 nan 8.190 nan 0.000 0.455 261 Q N -0.720 119.117 119.800 0.063 0.000 2.079 261 Q HA -0.209 4.131 4.340 0.000 0.000 0.200 261 Q C 2.039 178.090 176.000 0.085 0.000 0.974 261 Q CA 1.939 57.769 55.803 0.044 0.000 0.840 261 Q CB -0.607 28.160 28.738 0.049 0.000 0.898 261 Q HN 0.736 nan 8.270 nan 0.000 0.430 262 Y N 0.183 120.503 120.300 0.034 0.000 2.181 262 Y HA -0.220 4.330 4.550 0.000 0.000 0.288 262 Y C 2.031 177.980 175.900 0.081 0.000 1.146 262 Y CA 2.246 60.375 58.100 0.047 0.000 1.164 262 Y CB -0.505 37.994 38.460 0.064 0.000 0.982 262 Y HN 0.127 nan 8.280 nan 0.000 0.515 263 T N 1.287 115.946 114.554 0.174 0.000 2.737 263 T HA -0.175 4.175 4.350 0.000 0.000 0.265 263 T C 2.053 176.648 174.700 -0.175 0.000 1.038 263 T CA 1.738 63.887 62.100 0.082 0.000 1.144 263 T CB -0.633 68.359 68.868 0.206 0.000 0.866 263 T HN 0.318 nan 8.240 nan 0.000 0.434 264 L N 0.616 121.725 121.223 -0.190 0.000 2.127 264 L HA -0.146 4.194 4.340 0.000 0.000 0.211 264 L C 2.784 179.521 176.870 -0.222 0.000 1.089 264 L CA 1.188 55.866 54.840 -0.269 0.000 0.757 264 L CB -0.452 41.480 42.059 -0.212 0.000 0.899 264 L HN 0.192 nan 8.230 nan 0.000 0.434 265 E N -0.406 119.688 120.200 -0.177 0.000 2.072 265 E HA -0.180 4.170 4.350 0.000 0.000 0.191 265 E C 2.204 178.701 176.600 -0.172 0.000 0.985 265 E CA 1.171 57.476 56.400 -0.159 0.000 0.801 265 E CB -0.030 29.584 29.700 -0.143 0.000 0.750 265 E HN 0.221 nan 8.360 nan 0.000 0.452 266 M N -0.275 119.188 119.600 -0.228 0.000 2.175 266 M HA -0.062 4.418 4.480 0.000 0.000 0.264 266 M C 2.271 178.509 176.300 -0.103 0.000 1.063 266 M CA 1.170 56.380 55.300 -0.149 0.000 1.119 266 M CB -0.740 31.823 32.600 -0.061 0.000 1.377 266 M HN 0.167 nan 8.290 nan 0.000 0.415 267 I N 0.622 121.070 120.570 -0.203 0.000 2.226 267 I HA -0.276 3.894 4.170 0.000 0.000 0.245 267 I C 2.875 178.970 176.117 -0.036 0.000 1.100 267 I CA 1.719 62.890 61.300 -0.215 0.000 1.374 267 I CB -0.720 36.963 38.000 -0.528 0.000 1.057 267 I HN 0.339 nan 8.210 nan 0.000 0.413 268 K N 0.661 121.009 120.400 -0.087 0.000 2.209 268 K HA -0.139 4.181 4.320 0.000 0.000 0.204 268 K C 1.807 178.500 176.600 0.155 0.000 1.048 268 K CA 1.337 57.613 56.287 -0.018 0.000 0.940 268 K CB -0.911 31.508 32.500 -0.136 0.000 0.729 268 K HN 0.167 nan 8.250 nan 0.000 0.451 269 L N -0.604 120.657 121.223 0.065 0.000 2.131 269 L HA 0.123 4.463 4.340 0.000 0.000 0.206 269 L C 0.437 177.364 176.870 0.095 0.000 1.087 269 L CA 0.973 55.855 54.840 0.070 0.000 0.767 269 L CB 0.685 42.757 42.059 0.022 0.000 0.917 269 L HN 0.144 nan 8.230 nan 0.000 0.441 270 V N 0.809 120.787 119.914 0.107 0.000 2.658 270 V HA 0.200 4.320 4.120 0.000 0.000 0.259 270 V C -1.587 174.622 176.094 0.193 0.000 0.933 270 V CA -0.767 61.615 62.300 0.138 0.000 0.871 270 V CB 1.403 33.296 31.823 0.116 0.000 1.062 270 V HN 0.016 nan 8.190 nan 0.000 0.479 271 P HA -0.179 nan 4.420 nan 0.000 0.217 271 P C 0.520 178.123 177.300 0.505 0.000 1.148 271 P CA 1.237 64.573 63.100 0.392 0.000 0.828 271 P CB 0.309 32.234 31.700 0.375 0.000 0.783 272 H N 0.287 119.546 119.070 0.315 0.000 2.788 272 H HA 0.409 4.965 4.556 0.000 0.000 0.254 272 H C -0.639 174.904 175.328 0.358 0.000 1.541 272 H CA -0.472 55.810 56.048 0.390 0.000 1.295 272 H CB -1.029 28.873 29.762 0.234 0.000 1.592 272 H HN -0.118 nan 8.280 nan 0.000 0.545 273 N N 2.748 121.538 118.700 0.149 0.000 2.621 273 N HA 0.008 4.748 4.740 0.000 0.000 0.271 273 N C 0.566 175.837 175.510 -0.399 0.000 1.181 273 N CA -0.382 52.612 53.050 -0.093 0.000 0.805 273 N CB 0.880 39.351 38.487 -0.027 0.000 1.351 273 N HN 0.671 nan 8.380 nan 0.000 0.539 274 E N 1.234 120.915 120.200 -0.864 0.000 2.097 274 E HA -0.172 4.178 4.350 0.000 0.000 0.196 274 E C 0.738 177.053 176.600 -0.475 0.000 1.000 274 E CA 1.421 57.224 56.400 -0.996 0.000 0.804 274 E CB 0.328 29.583 29.700 -0.741 0.000 0.740 274 E HN 0.593 nan 8.360 nan 0.000 0.454 275 S N 0.298 115.741 115.700 -0.428 0.000 2.359 275 S HA -0.233 4.237 4.470 0.000 0.000 0.223 275 S C 2.039 176.082 174.600 -0.929 0.000 1.039 275 S CA 1.247 59.131 58.200 -0.527 0.000 1.042 275 S CB -0.352 62.576 63.200 -0.454 0.000 0.915 275 S HN 0.496 nan 8.310 nan 0.000 0.439 276 A N 0.420 122.562 122.820 -1.130 0.000 1.877 276 A HA -0.129 4.191 4.320 0.000 0.000 0.216 276 A C 1.871 179.009 177.584 -0.742 0.000 1.186 276 A CA 1.449 52.660 52.037 -1.377 0.000 0.620 276 A CB -1.089 17.356 19.000 -0.926 0.000 0.822 276 A HN 0.680 nan 8.150 nan 0.000 0.443 277 W N 0.294 121.340 121.300 -0.422 0.000 2.402 277 W HA -0.098 4.562 4.660 0.000 0.000 0.286 277 W C 2.086 178.553 176.519 -0.088 0.000 1.221 277 W CA 1.066 58.306 57.345 -0.175 0.000 1.257 277 W CB -0.271 29.117 29.460 -0.119 0.000 1.120 277 W HN 0.319 nan 8.180 nan 0.000 0.551 278 N N -0.850 117.850 118.700 0.001 0.000 2.188 278 N HA -0.216 4.524 4.740 0.000 0.000 0.184 278 N C 1.390 176.901 175.510 0.002 0.000 1.018 278 N CA 1.316 54.362 53.050 -0.005 0.000 0.858 278 N CB -1.068 37.377 38.487 -0.070 0.000 0.989 278 N HN 0.201 nan 8.380 nan 0.000 0.426 279 Y N 1.279 121.467 120.300 -0.187 0.000 2.145 279 Y HA -0.119 4.431 4.550 0.000 0.000 0.286 279 Y C 2.216 178.101 175.900 -0.026 0.000 1.145 279 Y CA 1.027 59.083 58.100 -0.074 0.000 1.148 279 Y CB -0.617 37.824 38.460 -0.032 0.000 0.981 279 Y HN -0.009 nan 8.280 nan 0.000 0.507 280 L N 1.244 122.455 121.223 -0.019 0.000 2.013 280 L HA -0.230 4.110 4.340 0.000 0.000 0.212 280 L C 2.455 179.381 176.870 0.093 0.000 1.073 280 L CA 2.438 57.261 54.840 -0.029 0.000 0.753 280 L CB -0.989 41.015 42.059 -0.092 0.000 0.890 280 L HN 0.293 nan 8.230 nan 0.000 0.432 281 K N -1.125 119.426 120.400 0.251 0.000 2.097 281 K HA -0.092 4.228 4.320 0.000 0.000 0.205 281 K C 1.987 178.549 176.600 -0.063 0.000 1.050 281 K CA 1.139 57.488 56.287 0.103 0.000 0.938 281 K CB -0.521 31.946 32.500 -0.054 0.000 0.718 281 K HN 0.497 nan 8.250 nan 0.000 0.442 282 G N 2.260 110.993 108.800 -0.110 0.000 2.446 282 G HA2 -0.240 3.721 3.960 0.000 0.000 0.217 282 G HA3 -0.240 3.721 3.960 0.000 0.000 0.217 282 G C 1.470 176.225 174.900 -0.241 0.000 1.168 282 G CA 1.137 46.130 45.100 -0.179 0.000 0.771 282 G HN 0.531 nan 8.290 nan 0.000 0.551 283 I N -2.156 118.187 120.570 -0.377 0.000 3.444 283 I HA 0.282 4.452 4.170 0.000 0.000 0.287 283 I C 1.749 177.710 176.117 -0.261 0.000 1.302 283 I CA 0.695 61.705 61.300 -0.483 0.000 1.368 283 I CB -0.031 37.496 38.000 -0.788 0.000 1.048 283 I HN 0.117 nan 8.210 nan 0.000 0.487 284 L N 0.444 121.580 121.223 -0.146 0.000 2.766 284 L HA 0.092 4.432 4.340 0.000 0.000 0.241 284 L C 2.597 179.494 176.870 0.044 0.000 1.080 284 L CA 0.279 55.096 54.840 -0.038 0.000 0.909 284 L CB -0.255 41.773 42.059 -0.052 0.000 1.277 284 L HN 0.228 nan 8.230 nan 0.000 0.510 285 Q N 0.281 120.070 119.800 -0.019 0.000 2.197 285 Q HA -0.245 4.095 4.340 0.000 0.000 0.207 285 Q C 0.818 176.823 176.000 0.007 0.000 0.984 285 Q CA 2.067 57.857 55.803 -0.022 0.000 0.869 285 Q CB -0.296 28.403 28.738 -0.066 0.000 0.906 285 Q HN 0.358 nan 8.270 nan 0.000 0.426 286 D N 0.474 120.878 120.400 0.007 0.000 2.289 286 D HA -0.042 4.598 4.640 0.000 0.000 0.207 286 D C 1.825 178.150 176.300 0.042 0.000 0.966 286 D CA 0.612 54.623 54.000 0.018 0.000 0.868 286 D CB 0.063 40.869 40.800 0.010 0.000 0.943 286 D HN 0.394 nan 8.370 nan 0.000 0.514 287 R N 0.385 120.933 120.500 0.081 0.000 2.200 287 R HA 0.226 4.566 4.340 0.000 0.000 0.208 287 R C 0.874 177.221 176.300 0.079 0.000 1.033 287 R CA 0.656 56.821 56.100 0.108 0.000 1.000 287 R CB -0.096 30.336 30.300 0.219 0.000 0.906 287 R HN 0.030 nan 8.270 nan 0.000 0.462 288 G N 1.678 110.540 108.800 0.103 0.000 3.199 288 G HA2 -0.116 3.844 3.960 0.000 0.000 0.680 288 G HA3 -0.116 3.844 3.960 0.000 0.000 0.680 288 G C 0.272 175.245 174.900 0.122 0.000 1.197 288 G CA -0.548 44.585 45.100 0.055 0.000 1.143 288 G HN 0.106 nan 8.290 nan 0.000 0.492 289 L N 1.391 122.699 121.223 0.141 0.000 2.129 289 L HA -0.173 4.167 4.340 0.000 0.000 0.212 289 L C 3.051 180.039 176.870 0.197 0.000 1.087 289 L CA 2.283 57.257 54.840 0.223 0.000 0.757 289 L CB -0.417 41.693 42.059 0.085 0.000 0.896 289 L HN 0.861 nan 8.230 nan 0.000 0.434 290 S N -0.670 115.072 115.700 0.070 0.000 2.515 290 S HA -0.104 4.366 4.470 0.000 0.000 0.231 290 S C 1.756 176.328 174.600 -0.047 0.000 0.987 290 S CA 0.301 58.520 58.200 0.031 0.000 0.936 290 S CB -0.274 62.935 63.200 0.015 0.000 0.766 290 S HN 0.403 nan 8.310 nan 0.000 0.528 291 R N 0.029 120.413 120.500 -0.194 0.000 2.325 291 R HA 0.179 4.519 4.340 0.000 0.000 0.214 291 R C -0.725 175.210 176.300 -0.607 0.000 0.961 291 R CA 0.219 56.069 56.100 -0.416 0.000 1.086 291 R CB -0.044 29.924 30.300 -0.554 0.000 1.037 291 R HN 0.501 nan 8.270 nan 0.000 0.493 292 Y N 0.056 120.377 120.300 0.034 0.000 2.658 292 Y HA 0.237 4.787 4.550 0.000 0.000 0.362 292 Y C -1.573 174.345 175.900 0.030 0.000 1.017 292 Y CA -2.886 55.234 58.100 0.033 0.000 1.134 292 Y CB 0.817 39.303 38.460 0.043 0.000 1.144 292 Y HN -0.029 nan 8.280 nan 0.000 0.655 293 P HA -0.243 nan 4.420 nan 0.000 0.218 293 P C 0.665 178.011 177.300 0.077 0.000 1.152 293 P CA 1.697 64.843 63.100 0.077 0.000 0.857 293 P CB 0.577 32.304 31.700 0.046 0.000 0.787 294 N N -0.491 118.259 118.700 0.083 0.000 2.396 294 N HA -0.072 4.668 4.740 0.000 0.000 0.180 294 N C 1.832 177.366 175.510 0.040 0.000 1.028 294 N CA 0.419 53.501 53.050 0.054 0.000 0.893 294 N CB -0.848 37.667 38.487 0.047 0.000 0.967 294 N HN 0.151 nan 8.380 nan 0.000 0.440 295 L N 0.992 122.253 121.223 0.063 0.000 2.027 295 L HA -0.016 4.324 4.340 0.000 0.000 0.206 295 L C 2.013 178.888 176.870 0.009 0.000 1.074 295 L CA 1.116 55.966 54.840 0.017 0.000 0.745 295 L CB -0.872 41.215 42.059 0.047 0.000 0.898 295 L HN 0.038 nan 8.230 nan 0.000 0.433 296 L N 0.065 121.317 121.223 0.048 0.000 2.042 296 L HA -0.234 4.106 4.340 0.000 0.000 0.210 296 L C 2.206 179.083 176.870 0.011 0.000 1.076 296 L CA 1.878 56.731 54.840 0.022 0.000 0.749 296 L CB -1.182 40.898 42.059 0.034 0.000 0.893 296 L HN 0.420 nan 8.230 nan 0.000 0.432 297 N N -0.752 117.961 118.700 0.023 0.000 2.250 297 N HA -0.140 4.600 4.740 0.000 0.000 0.181 297 N C 1.777 177.290 175.510 0.005 0.000 1.017 297 N CA 1.231 54.293 53.050 0.020 0.000 0.866 297 N CB -0.133 38.369 38.487 0.025 0.000 0.985 297 N HN 0.586 nan 8.380 nan 0.000 0.429 298 Q N 0.570 120.365 119.800 -0.009 0.000 2.170 298 Q HA 0.001 4.341 4.340 0.000 0.000 0.203 298 Q C 2.103 178.083 176.000 -0.034 0.000 0.976 298 Q CA 0.772 56.557 55.803 -0.029 0.000 0.858 298 Q CB 0.031 28.739 28.738 -0.050 0.000 0.907 298 Q HN 0.369 nan 8.270 nan 0.000 0.433 299 L N -0.049 121.155 121.223 -0.031 0.000 2.095 299 L HA -0.130 4.210 4.340 0.000 0.000 0.204 299 L C 2.171 179.049 176.870 0.013 0.000 1.080 299 L CA 0.651 55.486 54.840 -0.009 0.000 0.759 299 L CB -0.283 41.760 42.059 -0.026 0.000 0.914 299 L HN 0.243 nan 8.230 nan 0.000 0.439 300 L N -0.232 120.996 121.223 0.008 0.000 2.187 300 L HA -0.224 4.116 4.340 0.000 0.000 0.213 300 L C 1.865 178.751 176.870 0.026 0.000 1.100 300 L CA 0.891 55.745 54.840 0.022 0.000 0.765 300 L CB -0.506 41.573 42.059 0.034 0.000 0.904 300 L HN 0.309 nan 8.230 nan 0.000 0.437 301 D N -0.351 120.061 120.400 0.020 0.000 2.289 301 D HA -0.041 4.599 4.640 0.000 0.000 0.207 301 D C 2.339 178.661 176.300 0.036 0.000 0.966 301 D CA 0.782 54.796 54.000 0.022 0.000 0.868 301 D CB 0.186 40.992 40.800 0.010 0.000 0.943 301 D HN 0.310 nan 8.370 nan 0.000 0.514 302 L N 0.334 121.578 121.223 0.035 0.000 2.131 302 L HA -0.075 4.265 4.340 0.000 0.000 0.206 302 L C 2.511 179.456 176.870 0.125 0.000 1.087 302 L CA 0.562 55.444 54.840 0.070 0.000 0.767 302 L CB -0.268 41.816 42.059 0.042 0.000 0.917 302 L HN -0.034 nan 8.230 nan 0.000 0.441 303 Q N 0.184 120.030 119.800 0.078 0.000 2.142 303 Q HA -0.268 4.072 4.340 0.000 0.000 0.213 303 Q C -0.341 175.692 176.000 0.056 0.000 1.004 303 Q CA 2.517 58.353 55.803 0.055 0.000 0.883 303 Q CB -0.968 27.786 28.738 0.026 0.000 0.939 303 Q HN 0.367 nan 8.270 nan 0.000 0.413 304 P HA -0.212 nan 4.420 nan 0.000 0.214 304 P C 1.347 178.675 177.300 0.046 0.000 1.169 304 P CA 2.444 65.570 63.100 0.044 0.000 0.908 304 P CB -0.085 31.643 31.700 0.046 0.000 0.791 305 S N -2.186 113.566 115.700 0.087 0.000 2.431 305 S HA -0.037 4.433 4.470 0.000 0.000 0.210 305 S C 1.301 175.910 174.600 0.016 0.000 1.013 305 S CA 0.244 58.467 58.200 0.038 0.000 0.920 305 S CB -1.630 61.595 63.200 0.041 0.000 0.882 305 S HN 0.140 nan 8.310 nan 0.000 0.567 306 H N 2.210 121.311 119.070 0.051 0.000 3.383 306 H HA 0.533 5.089 4.556 0.000 0.000 0.283 306 H C 0.383 175.769 175.328 0.098 0.000 1.218 306 H CA 0.088 56.188 56.048 0.085 0.000 1.223 306 H CB -0.887 28.940 29.762 0.108 0.000 1.352 306 H HN 0.318 nan 8.280 nan 0.000 0.654 307 S N 1.067 116.843 115.700 0.127 0.000 2.585 307 S HA 0.470 4.940 4.470 0.000 0.000 0.273 307 S C 0.297 174.924 174.600 0.045 0.000 1.339 307 S CA -0.043 58.194 58.200 0.061 0.000 1.028 307 S CB 0.380 63.583 63.200 0.006 0.000 0.906 307 S HN 0.615 nan 8.310 nan 0.000 0.528 308 S N 2.697 118.373 115.700 -0.040 0.000 2.595 308 S HA 0.475 4.946 4.470 0.000 0.000 0.270 308 S C -2.843 171.593 174.600 -0.273 0.000 1.145 308 S CA -1.016 57.139 58.200 -0.076 0.000 0.825 308 S CB 0.948 64.183 63.200 0.059 0.000 1.107 308 S HN 0.385 nan 8.310 nan 0.000 0.461 309 P HA -0.019 nan 4.420 nan 0.000 0.216 309 P C 0.957 177.980 177.300 -0.461 0.000 1.150 309 P CA 1.290 64.132 63.100 -0.429 0.000 0.837 309 P CB -0.256 31.177 31.700 -0.444 0.000 0.786 310 Y N -0.919 119.141 120.300 -0.401 0.000 2.165 310 Y HA -0.166 4.384 4.550 0.000 0.000 0.286 310 Y C 2.488 177.774 175.900 -1.023 0.000 1.155 310 Y CA 0.356 58.054 58.100 -0.670 0.000 1.164 310 Y CB -0.989 36.894 38.460 -0.962 0.000 0.978 310 Y HN -0.097 nan 8.280 nan 0.000 0.513 311 L N -0.179 120.404 121.223 -1.067 0.000 2.027 311 L HA -0.210 4.131 4.340 0.000 0.000 0.206 311 L C 2.125 178.763 176.870 -0.386 0.000 1.074 311 L CA 1.074 55.320 54.840 -0.989 0.000 0.745 311 L CB -0.324 41.416 42.059 -0.532 0.000 0.898 311 L HN 0.193 nan 8.230 nan 0.000 0.433 312 I N 0.660 121.041 120.570 -0.316 0.000 2.163 312 I HA -0.283 3.887 4.170 0.000 0.000 0.243 312 I C 2.901 178.879 176.117 -0.232 0.000 1.085 312 I CA 1.615 62.770 61.300 -0.242 0.000 1.347 312 I CB -2.004 35.822 38.000 -0.291 0.000 1.044 312 I HN 0.330 nan 8.210 nan 0.000 0.408 313 A N 0.588 123.255 122.820 -0.254 0.000 1.902 313 A HA -0.251 4.069 4.320 0.000 0.000 0.217 313 A C 2.372 179.943 177.584 -0.022 0.000 1.181 313 A CA 1.415 53.366 52.037 -0.143 0.000 0.623 313 A CB -1.179 17.853 19.000 0.053 0.000 0.818 313 A HN 0.366 nan 8.150 nan 0.000 0.443 314 F N 0.444 120.308 119.950 -0.143 0.000 2.095 314 F HA -0.214 4.313 4.527 0.000 0.000 0.298 314 F C 2.054 177.794 175.800 -0.100 0.000 1.104 314 F CA 1.858 59.827 58.000 -0.052 0.000 1.232 314 F CB -0.163 38.848 39.000 0.018 0.000 0.987 314 F HN 0.156 nan 8.300 nan 0.000 0.475 315 L N -0.746 120.540 121.223 0.106 0.000 2.012 315 L HA -0.278 4.062 4.340 0.000 0.000 0.210 315 L C 2.332 179.047 176.870 -0.257 0.000 1.073 315 L CA 1.183 55.933 54.840 -0.150 0.000 0.748 315 L CB -0.960 40.993 42.059 -0.178 0.000 0.891 315 L HN 0.015 nan 8.230 nan 0.000 0.431 316 V N -0.165 119.704 119.914 -0.076 0.000 2.332 316 V HA -0.322 3.798 4.120 0.000 0.000 0.248 316 V C 2.150 178.262 176.094 0.031 0.000 1.055 316 V CA 2.033 64.360 62.300 0.045 0.000 1.038 316 V CB -0.582 31.247 31.823 0.011 0.000 0.651 316 V HN 0.456 nan 8.190 nan 0.000 0.450 317 D N -0.071 120.306 120.400 -0.038 0.000 2.117 317 D HA -0.125 4.515 4.640 0.000 0.000 0.197 317 D C 2.081 178.332 176.300 -0.082 0.000 0.987 317 D CA 1.331 55.285 54.000 -0.077 0.000 0.829 317 D CB -0.221 40.453 40.800 -0.211 0.000 0.961 317 D HN 0.406 nan 8.370 nan 0.000 0.460 318 I N 0.024 120.527 120.570 -0.111 0.000 2.142 318 I HA -0.313 3.857 4.170 0.000 0.000 0.240 318 I C 2.275 178.385 176.117 -0.012 0.000 1.078 318 I CA 1.159 62.421 61.300 -0.064 0.000 1.343 318 I CB -0.447 37.503 38.000 -0.083 0.000 1.046 318 I HN 0.068 nan 8.210 nan 0.000 0.405 319 Y N 0.665 120.971 120.300 0.009 0.000 2.151 319 Y HA -0.326 4.224 4.550 0.000 0.000 0.284 319 Y C 2.757 178.617 175.900 -0.066 0.000 1.166 319 Y CA 1.376 59.459 58.100 -0.028 0.000 1.163 319 Y CB -0.235 38.205 38.460 -0.034 0.000 0.974 319 Y HN 0.261 nan 8.280 nan 0.000 0.511 320 E N 0.373 120.636 120.200 0.104 0.000 2.106 320 E HA -0.254 4.096 4.350 0.000 0.000 0.192 320 E C 1.725 178.325 176.600 0.000 0.000 0.984 320 E CA 1.256 57.668 56.400 0.020 0.000 0.806 320 E CB -0.107 29.620 29.700 0.045 0.000 0.750 320 E HN 0.328 nan 8.360 nan 0.000 0.458 321 D N 0.004 120.413 120.400 0.015 0.000 2.178 321 D HA -0.160 4.480 4.640 0.000 0.000 0.201 321 D C 1.947 178.251 176.300 0.007 0.000 0.980 321 D CA 1.035 55.042 54.000 0.012 0.000 0.842 321 D CB 0.000 40.807 40.800 0.012 0.000 0.948 321 D HN 0.243 nan 8.370 nan 0.000 0.472 322 M N -0.525 119.083 119.600 0.015 0.000 2.064 322 M HA -0.118 4.362 4.480 0.000 0.000 0.260 322 M C 2.383 178.656 176.300 -0.044 0.000 1.073 322 M CA 1.045 56.349 55.300 0.007 0.000 1.124 322 M CB -0.270 32.361 32.600 0.051 0.000 1.326 322 M HN 0.043 nan 8.290 nan 0.000 0.410 323 L N -0.264 120.882 121.223 -0.128 0.000 2.089 323 L HA -0.264 4.076 4.340 0.000 0.000 0.213 323 L C 2.180 178.977 176.870 -0.123 0.000 1.079 323 L CA 1.489 56.150 54.840 -0.297 0.000 0.758 323 L CB -0.817 40.733 42.059 -0.848 0.000 0.891 323 L HN 0.404 nan 8.230 nan 0.000 0.433 324 E N -0.210 119.978 120.200 -0.019 0.000 2.274 324 E HA -0.095 4.255 4.350 0.000 0.000 0.194 324 E C 0.559 177.187 176.600 0.045 0.000 0.996 324 E CA 0.402 56.852 56.400 0.084 0.000 0.840 324 E CB 0.117 29.865 29.700 0.080 0.000 0.772 324 E HN 0.448 nan 8.360 nan 0.000 0.491 325 N N 1.090 119.799 118.700 0.015 0.000 2.671 325 N HA 0.015 4.755 4.740 0.000 0.000 0.303 325 N C -0.553 174.960 175.510 0.005 0.000 1.351 325 N CA 0.309 53.364 53.050 0.009 0.000 0.991 325 N CB 0.779 39.265 38.487 -0.002 0.000 1.307 325 N HN 0.122 nan 8.380 nan 0.000 0.512 326 Q N -0.349 119.459 119.800 0.014 0.000 2.386 326 Q HA -0.209 4.132 4.340 0.000 0.000 0.371 326 Q C 0.882 176.881 176.000 -0.002 0.000 1.309 326 Q CA 1.070 56.879 55.803 0.011 0.000 1.175 326 Q CB -2.841 25.906 28.738 0.015 0.000 1.352 326 Q HN 0.711 nan 8.270 nan 0.000 0.326 327 C N -0.278 119.015 119.300 -0.012 0.000 2.560 327 C HA 0.755 5.215 4.460 0.000 0.000 0.334 327 C C 0.153 175.136 174.990 -0.012 0.000 1.404 327 C CA -0.772 58.240 59.018 -0.011 0.000 2.410 327 C CB 1.120 28.854 27.740 -0.010 0.000 2.268 327 C HN 0.732 nan 8.230 nan 0.000 0.673 328 D N 1.955 122.350 120.400 -0.009 0.000 2.308 328 D HA 0.264 4.904 4.640 0.000 0.000 0.251 328 D C 0.089 176.379 176.300 -0.017 0.000 1.127 328 D CA 0.763 54.757 54.000 -0.010 0.000 0.876 328 D CB 0.230 41.026 40.800 -0.005 0.000 1.176 328 D HN 0.672 nan 8.370 nan 0.000 0.446 329 N N 1.870 120.557 118.700 -0.021 0.000 2.861 329 N HA -0.183 4.557 4.740 0.000 0.000 0.247 329 N C 1.067 176.550 175.510 -0.046 0.000 1.117 329 N CA 0.414 53.446 53.050 -0.032 0.000 0.703 329 N CB -0.919 37.547 38.487 -0.035 0.000 1.052 329 N HN 0.522 nan 8.380 nan 0.000 0.555 330 K N 1.202 121.579 120.400 -0.038 0.000 2.049 330 K HA -0.274 4.046 4.320 0.000 0.000 0.219 330 K C 1.681 178.245 176.600 -0.061 0.000 1.056 330 K CA 2.379 58.636 56.287 -0.050 0.000 0.946 330 K CB -0.091 32.396 32.500 -0.021 0.000 0.723 330 K HN 0.228 nan 8.250 nan 0.000 0.453 331 E N 0.610 120.786 120.200 -0.040 0.000 2.160 331 E HA -0.200 4.150 4.350 0.000 0.000 0.195 331 E C 1.488 178.048 176.600 -0.067 0.000 0.991 331 E CA 1.909 58.284 56.400 -0.041 0.000 0.810 331 E CB -0.252 29.432 29.700 -0.027 0.000 0.742 331 E HN 0.424 nan 8.360 nan 0.000 0.466 332 D N -1.007 119.349 120.400 -0.074 0.000 2.123 332 D HA -0.099 4.541 4.640 0.000 0.000 0.200 332 D C 1.717 177.924 176.300 -0.156 0.000 0.976 332 D CA 0.911 54.854 54.000 -0.094 0.000 0.831 332 D CB 0.029 40.784 40.800 -0.075 0.000 0.974 332 D HN 0.142 nan 8.370 nan 0.000 0.469 333 I N 0.639 121.107 120.570 -0.171 0.000 2.179 333 I HA -0.172 3.998 4.170 0.000 0.000 0.242 333 I C 2.403 178.335 176.117 -0.310 0.000 1.088 333 I CA 0.644 61.777 61.300 -0.279 0.000 1.357 333 I CB -1.195 36.697 38.000 -0.180 0.000 1.051 333 I HN 0.219 nan 8.210 nan 0.000 0.409 334 L N 1.745 122.852 121.223 -0.193 0.000 2.051 334 L HA -0.248 4.092 4.340 0.000 0.000 0.214 334 L C 2.112 178.899 176.870 -0.139 0.000 1.076 334 L CA 1.970 56.724 54.840 -0.143 0.000 0.758 334 L CB -0.968 41.047 42.059 -0.074 0.000 0.890 334 L HN 0.272 nan 8.230 nan 0.000 0.433 335 N N -0.079 118.536 118.700 -0.142 0.000 2.188 335 N HA -0.161 4.579 4.740 0.000 0.000 0.184 335 N C 1.689 177.102 175.510 -0.163 0.000 1.018 335 N CA 1.467 54.445 53.050 -0.121 0.000 0.858 335 N CB -0.163 38.265 38.487 -0.098 0.000 0.989 335 N HN 0.540 nan 8.380 nan 0.000 0.426 336 K N 0.958 121.190 120.400 -0.280 0.000 2.148 336 K HA 0.027 4.347 4.320 0.000 0.000 0.204 336 K C 2.102 178.532 176.600 -0.284 0.000 1.050 336 K CA 1.036 57.105 56.287 -0.363 0.000 0.942 336 K CB -0.001 32.070 32.500 -0.715 0.000 0.724 336 K HN 0.096 nan 8.250 nan 0.000 0.446 337 A N 1.718 124.375 122.820 -0.272 0.000 1.840 337 A HA -0.083 4.237 4.320 0.000 0.000 0.214 337 A C 2.156 179.726 177.584 -0.024 0.000 1.198 337 A CA 1.026 53.049 52.037 -0.025 0.000 0.608 337 A CB -0.710 18.292 19.000 0.003 0.000 0.839 337 A HN 0.127 nan 8.150 nan 0.000 0.443 338 L N -0.475 120.718 121.223 -0.050 0.000 2.079 338 L HA -0.217 4.123 4.340 0.000 0.000 0.210 338 L C 3.100 179.946 176.870 -0.041 0.000 1.081 338 L CA 1.759 56.578 54.840 -0.035 0.000 0.752 338 L CB -1.081 40.957 42.059 -0.036 0.000 0.896 338 L HN 0.631 nan 8.230 nan 0.000 0.433 339 E N 0.743 120.910 120.200 -0.054 0.000 2.110 339 E HA -0.174 4.176 4.350 0.000 0.000 0.193 339 E C 2.079 178.647 176.600 -0.054 0.000 0.988 339 E CA 1.453 57.823 56.400 -0.050 0.000 0.804 339 E CB -0.748 28.920 29.700 -0.054 0.000 0.745 339 E HN 0.525 nan 8.360 nan 0.000 0.458 340 L N -0.409 120.785 121.223 -0.049 0.000 2.072 340 L HA -0.124 4.216 4.340 0.000 0.000 0.205 340 L C 2.851 179.617 176.870 -0.174 0.000 1.079 340 L CA 1.025 55.813 54.840 -0.086 0.000 0.752 340 L CB -0.339 41.701 42.059 -0.031 0.000 0.906 340 L HN 0.451 nan 8.230 nan 0.000 0.436 341 C N -0.094 119.129 119.300 -0.130 0.000 2.413 341 C HA -0.187 4.273 4.460 0.000 0.000 0.276 341 C C 2.773 177.706 174.990 -0.094 0.000 1.248 341 C CA 1.068 60.009 59.018 -0.127 0.000 1.742 341 C CB -0.556 27.191 27.740 0.012 0.000 2.017 341 C HN 0.498 nan 8.230 nan 0.000 0.481 342 E N 0.854 121.020 120.200 -0.057 0.000 2.150 342 E HA -0.071 4.279 4.350 0.000 0.000 0.193 342 E C 1.825 178.389 176.600 -0.060 0.000 0.985 342 E CA 1.100 57.481 56.400 -0.032 0.000 0.814 342 E CB -0.359 29.328 29.700 -0.022 0.000 0.752 342 E HN 0.619 nan 8.360 nan 0.000 0.466 343 I N -0.063 120.447 120.570 -0.100 0.000 2.315 343 I HA -0.245 3.925 4.170 0.000 0.000 0.248 343 I C 2.186 178.212 176.117 -0.152 0.000 1.117 343 I CA 0.690 61.924 61.300 -0.109 0.000 1.404 343 I CB -0.225 37.705 38.000 -0.115 0.000 1.071 343 I HN 0.133 nan 8.210 nan 0.000 0.419 344 L N 0.570 121.631 121.223 -0.270 0.000 2.027 344 L HA -0.188 4.152 4.340 0.000 0.000 0.206 344 L C 2.899 179.686 176.870 -0.138 0.000 1.074 344 L CA 1.448 56.046 54.840 -0.404 0.000 0.745 344 L CB -0.658 40.744 42.059 -1.095 0.000 0.898 344 L HN 0.229 nan 8.230 nan 0.000 0.433 345 A N -0.146 122.662 122.820 -0.019 0.000 1.877 345 A HA -0.206 4.114 4.320 0.000 0.000 0.216 345 A C 2.497 180.124 177.584 0.072 0.000 1.186 345 A CA 2.070 54.189 52.037 0.137 0.000 0.620 345 A CB -0.454 18.637 19.000 0.151 0.000 0.822 345 A HN 0.232 nan 8.150 nan 0.000 0.443 346 K N -1.189 119.224 120.400 0.021 0.000 2.116 346 K HA -0.004 4.316 4.320 0.000 0.000 0.203 346 K C 2.016 178.615 176.600 -0.002 0.000 1.052 346 K CA 1.591 57.885 56.287 0.011 0.000 0.952 346 K CB -0.077 32.422 32.500 -0.002 0.000 0.729 346 K HN 0.963 nan 8.250 nan 0.000 0.446 347 E N -1.836 118.350 120.200 -0.023 0.000 2.550 347 E HA 0.214 4.564 4.350 0.000 0.000 0.206 347 E C 1.596 178.170 176.600 -0.045 0.000 0.845 347 E CA -0.316 56.066 56.400 -0.030 0.000 1.461 347 E CB -0.347 29.332 29.700 -0.035 0.000 1.452 347 E HN 0.173 nan 8.360 nan 0.000 0.780 348 K N 0.526 120.882 120.400 -0.074 0.000 2.166 348 K HA 0.190 4.510 4.320 0.000 0.000 0.201 348 K C 0.457 177.015 176.600 -0.071 0.000 1.052 348 K CA 1.457 57.686 56.287 -0.098 0.000 0.969 348 K CB 0.088 32.493 32.500 -0.159 0.000 0.761 348 K HN 0.316 nan 8.250 nan 0.000 0.459 349 D N 0.447 120.833 120.400 -0.023 0.000 2.952 349 D HA 0.029 4.669 4.640 0.000 0.000 0.373 349 D C 0.737 177.144 176.300 0.177 0.000 1.360 349 D CA 0.076 54.133 54.000 0.095 0.000 0.788 349 D CB 0.224 41.158 40.800 0.224 0.000 1.192 349 D HN 0.086 nan 8.370 nan 0.000 0.462 350 T N -1.561 113.052 114.554 0.099 0.000 2.760 350 T HA -0.266 4.084 4.350 0.000 0.000 0.269 350 T C 2.059 176.828 174.700 0.114 0.000 1.047 350 T CA 0.853 63.014 62.100 0.102 0.000 1.139 350 T CB -0.380 68.520 68.868 0.053 0.000 0.855 350 T HN 0.418 nan 8.240 nan 0.000 0.471 351 I N 0.285 120.914 120.570 0.098 0.000 2.454 351 I HA -0.053 4.117 4.170 0.000 0.000 0.254 351 I C 2.350 178.518 176.117 0.084 0.000 1.156 351 I CA 1.132 62.477 61.300 0.075 0.000 1.433 351 I CB -0.035 37.998 38.000 0.055 0.000 1.082 351 I HN 0.144 nan 8.210 nan 0.000 0.432 352 R N 0.234 120.823 120.500 0.149 0.000 2.552 352 R HA 0.035 4.375 4.340 0.000 0.000 0.314 352 R C 1.783 178.218 176.300 0.226 0.000 1.041 352 R CA -0.167 56.003 56.100 0.116 0.000 1.076 352 R CB 0.151 30.461 30.300 0.017 0.000 1.290 352 R HN 0.246 nan 8.270 nan 0.000 0.563 353 K N 1.355 121.894 120.400 0.231 0.000 2.049 353 K HA -0.256 4.064 4.320 0.000 0.000 0.219 353 K C 0.943 177.659 176.600 0.193 0.000 1.056 353 K CA 1.855 58.276 56.287 0.225 0.000 0.946 353 K CB 0.177 32.757 32.500 0.133 0.000 0.723 353 K HN 0.059 nan 8.250 nan 0.000 0.453 354 E N -0.342 119.936 120.200 0.129 0.000 2.204 354 E HA -0.185 4.165 4.350 0.000 0.000 0.194 354 E C 1.769 178.446 176.600 0.128 0.000 0.989 354 E CA 0.912 57.375 56.400 0.106 0.000 0.824 354 E CB -0.363 29.374 29.700 0.062 0.000 0.756 354 E HN 0.525 nan 8.360 nan 0.000 0.477 355 Y N -0.455 119.827 120.300 -0.030 0.000 2.184 355 Y HA -0.164 4.386 4.550 0.000 0.000 0.290 355 Y C 1.977 177.852 175.900 -0.041 0.000 1.129 355 Y CA 1.389 59.431 58.100 -0.097 0.000 1.144 355 Y CB -0.633 37.614 38.460 -0.355 0.000 0.995 355 Y HN -0.024 nan 8.280 nan 0.000 0.513 356 W N 0.792 122.100 121.300 0.014 0.000 2.363 356 W HA -0.152 4.508 4.660 0.000 0.000 0.296 356 W C 2.458 178.909 176.519 -0.114 0.000 1.212 356 W CA 0.876 58.153 57.345 -0.114 0.000 1.260 356 W CB -0.135 29.333 29.460 0.014 0.000 1.131 356 W HN -0.143 nan 8.180 nan 0.000 0.530 357 R N -0.370 120.239 120.500 0.180 0.000 2.081 357 R HA -0.208 4.132 4.340 0.000 0.000 0.235 357 R C 1.986 178.322 176.300 0.060 0.000 1.131 357 R CA 1.690 57.855 56.100 0.108 0.000 0.960 357 R CB -1.469 28.893 30.300 0.104 0.000 0.856 357 R HN 0.392 nan 8.270 nan 0.000 0.436 358 Y N 1.519 121.766 120.300 -0.088 0.000 2.181 358 Y HA -0.161 4.389 4.550 0.000 0.000 0.288 358 Y C 2.067 177.870 175.900 -0.162 0.000 1.146 358 Y CA 1.082 59.108 58.100 -0.123 0.000 1.164 358 Y CB -0.280 38.092 38.460 -0.148 0.000 0.982 358 Y HN -0.158 nan 8.280 nan 0.000 0.515 359 I N 0.866 121.118 120.570 -0.530 0.000 2.179 359 I HA -0.225 3.945 4.170 0.000 0.000 0.242 359 I C 2.703 178.663 176.117 -0.261 0.000 1.088 359 I CA 1.595 62.571 61.300 -0.539 0.000 1.357 359 I CB -1.984 35.814 38.000 -0.335 0.000 1.051 359 I HN 0.447 nan 8.210 nan 0.000 0.409 360 G N 0.781 109.516 108.800 -0.108 0.000 2.459 360 G HA2 -0.262 3.698 3.960 0.000 0.000 0.217 360 G HA3 -0.262 3.698 3.960 0.000 0.000 0.217 360 G C 1.864 176.719 174.900 -0.075 0.000 1.183 360 G CA 0.472 45.543 45.100 -0.049 0.000 0.776 360 G HN 0.315 nan 8.290 nan 0.000 0.552 361 R N 0.341 120.789 120.500 -0.087 0.000 2.105 361 R HA -0.061 4.279 4.340 0.000 0.000 0.239 361 R C 2.972 179.206 176.300 -0.111 0.000 1.135 361 R CA 1.434 57.492 56.100 -0.070 0.000 0.967 361 R CB -0.342 29.940 30.300 -0.030 0.000 0.861 361 R HN 0.338 nan 8.270 nan 0.000 0.442 362 S N 1.125 116.692 115.700 -0.222 0.000 2.368 362 S HA -0.052 4.419 4.470 0.000 0.000 0.224 362 S C 1.980 176.504 174.600 -0.127 0.000 1.029 362 S CA 0.925 58.986 58.200 -0.231 0.000 0.988 362 S CB -0.109 62.834 63.200 -0.429 0.000 0.838 362 S HN 0.217 nan 8.310 nan 0.000 0.462 363 L N 1.200 122.380 121.223 -0.073 0.000 2.093 363 L HA -0.115 4.225 4.340 0.000 0.000 0.208 363 L C 2.895 179.808 176.870 0.073 0.000 1.085 363 L CA 0.920 55.798 54.840 0.062 0.000 0.755 363 L CB -0.510 41.589 42.059 0.066 0.000 0.904 363 L HN 0.266 nan 8.230 nan 0.000 0.435 364 Q N 0.370 120.172 119.800 0.004 0.000 1.948 364 Q HA -0.207 4.134 4.340 0.000 0.000 0.205 364 Q C 2.418 178.407 176.000 -0.019 0.000 0.992 364 Q CA 2.287 58.090 55.803 0.000 0.000 0.849 364 Q CB -0.534 28.194 28.738 -0.016 0.000 0.918 364 Q HN 0.583 nan 8.270 nan 0.000 0.421 365 S N -0.460 115.212 115.700 -0.047 0.000 2.595 365 S HA -0.029 4.441 4.470 0.000 0.000 0.235 365 S C 1.684 176.217 174.600 -0.112 0.000 0.974 365 S CA 1.297 59.460 58.200 -0.062 0.000 0.942 365 S CB -0.156 63.013 63.200 -0.053 0.000 0.766 365 S HN 0.401 nan 8.310 nan 0.000 0.536 366 K N 0.436 120.728 120.400 -0.179 0.000 2.348 366 K HA 0.269 4.590 4.320 0.000 0.000 0.194 366 K C 0.309 176.552 176.600 -0.595 0.000 1.052 366 K CA 0.518 56.566 56.287 -0.399 0.000 1.004 366 K CB -0.429 31.759 32.500 -0.520 0.000 0.873 366 K HN 0.806 nan 8.250 nan 0.000 0.523 367 H N -0.273 118.781 119.070 -0.028 0.000 2.488 367 H HA 0.593 5.149 4.556 0.000 0.000 0.237 367 H C -1.042 174.271 175.328 -0.025 0.000 1.395 367 H CA -0.382 55.651 56.048 -0.024 0.000 1.491 367 H CB 1.233 30.981 29.762 -0.024 0.000 1.567 367 H HN 0.213 nan 8.280 nan 0.000 0.508 368 S N 0.000 115.727 115.700 0.045 0.000 2.498 368 S HA 0.000 4.470 4.470 0.000 0.000 0.327 368 S CA 0.000 58.214 58.200 0.024 0.000 1.107 368 S CB 0.000 63.206 63.200 0.009 0.000 0.593 368 S HN 0.000 nan 8.310 nan 0.000 0.517