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 1n4p_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 0.000 175.808 175.800 0.013 0.000 0.967 55 F CA 0.000 58.006 58.000 0.011 0.000 1.383 55 F CB 0.000 39.005 39.000 0.008 0.000 1.145 56 L N 2.435 123.804 121.223 0.243 0.000 2.454 56 L HA 0.391 4.731 4.340 0.000 0.000 0.284 56 L C 0.532 177.512 176.870 0.184 0.000 1.139 56 L CA 0.130 55.042 54.840 0.121 0.000 0.911 56 L CB -0.234 41.820 42.059 -0.007 0.000 1.262 56 L HN 0.318 nan 8.230 nan 0.000 0.453 57 S N 3.760 119.554 115.700 0.157 0.000 2.558 57 S HA -0.009 4.461 4.470 0.000 0.000 0.291 57 S C 1.524 176.217 174.600 0.155 0.000 1.306 57 S CA -0.192 58.085 58.200 0.129 0.000 1.056 57 S CB 0.315 63.560 63.200 0.075 0.000 0.836 57 S HN 0.733 nan 8.310 nan 0.000 0.504 58 L N 2.646 123.862 121.223 -0.012 0.000 2.353 58 L HA -0.082 4.258 4.340 0.000 0.000 0.220 58 L C 1.304 177.940 176.870 -0.390 0.000 1.133 58 L CA 1.534 56.149 54.840 -0.374 0.000 0.798 58 L CB -0.354 41.534 42.059 -0.286 0.000 0.922 58 L HN 0.816 nan 8.230 nan 0.000 0.445 59 D N -3.196 117.123 120.400 -0.135 0.000 2.440 59 D HA 0.008 4.648 4.640 0.000 0.000 0.216 59 D C 0.713 177.008 176.300 -0.008 0.000 1.150 59 D CA -0.200 53.750 54.000 -0.084 0.000 0.832 59 D CB 0.140 40.910 40.800 -0.051 0.000 0.992 59 D HN -0.086 nan 8.370 nan 0.000 0.502 60 S N 0.677 116.405 115.700 0.047 0.000 2.562 60 S HA 0.181 4.651 4.470 0.000 0.000 0.281 60 S C -1.325 173.323 174.600 0.080 0.000 1.333 60 S CA -1.036 57.208 58.200 0.073 0.000 1.052 60 S CB 1.130 64.392 63.200 0.102 0.000 0.884 60 S HN -0.143 nan 8.310 nan 0.000 0.506 61 P HA -0.063 nan 4.420 nan 0.000 0.218 61 P C 0.995 178.325 177.300 0.051 0.000 1.148 61 P CA 1.288 64.412 63.100 0.042 0.000 0.822 61 P CB -0.138 31.576 31.700 0.024 0.000 0.784 62 T N -5.793 108.788 114.554 0.046 0.000 3.163 62 T HA 0.061 4.412 4.350 0.000 0.000 0.252 62 T C 0.327 175.041 174.700 0.023 0.000 1.056 62 T CA -0.551 61.562 62.100 0.021 0.000 0.947 62 T CB -1.209 67.652 68.868 -0.012 0.000 1.016 62 T HN -0.023 nan 8.240 nan 0.000 0.554 63 Y N 1.986 122.261 120.300 -0.042 0.000 2.683 63 Y HA 0.365 4.915 4.550 0.000 0.000 0.340 63 Y C -0.480 175.377 175.900 -0.071 0.000 1.245 63 Y CA -0.192 57.872 58.100 -0.060 0.000 1.485 63 Y CB 0.459 38.893 38.460 -0.044 0.000 1.328 63 Y HN 0.047 nan 8.280 nan 0.000 0.603 64 V N 7.398 126.834 119.914 -0.797 0.000 2.638 64 V HA 0.242 4.362 4.120 0.000 0.000 0.306 64 V C -0.326 175.328 176.094 -0.734 0.000 1.052 64 V CA -1.320 60.669 62.300 -0.517 0.000 0.885 64 V CB 1.701 33.309 31.823 -0.357 0.000 0.999 64 V HN 0.708 nan 8.190 nan 0.000 0.424 65 L N 3.329 124.384 121.223 -0.280 0.000 2.506 65 L HA 0.079 4.419 4.340 0.000 0.000 0.281 65 L C 1.182 177.861 176.870 -0.317 0.000 1.228 65 L CA 0.280 55.037 54.840 -0.138 0.000 0.850 65 L CB 0.078 42.156 42.059 0.033 0.000 1.110 65 L HN 0.701 nan 8.230 nan 0.000 0.496 66 Y N 1.279 121.315 120.300 -0.441 0.000 2.256 66 Y HA -0.244 4.306 4.550 0.000 0.000 0.288 66 Y C 2.487 177.978 175.900 -0.683 0.000 1.155 66 Y CA 1.597 59.214 58.100 -0.806 0.000 1.203 66 Y CB -0.233 37.377 38.460 -1.417 0.000 0.980 66 Y HN 0.564 nan 8.280 nan 0.000 0.530 67 R N -0.166 120.208 120.500 -0.210 0.000 2.285 67 R HA -0.087 4.253 4.340 0.000 0.000 0.213 67 R C 0.123 176.442 176.300 0.032 0.000 1.068 67 R CA 1.737 57.875 56.100 0.064 0.000 1.004 67 R CB -0.188 30.236 30.300 0.207 0.000 0.873 67 R HN 0.175 nan 8.270 nan 0.000 0.467 68 D N 0.414 120.782 120.400 -0.054 0.000 2.440 68 D HA 0.116 4.756 4.640 0.000 0.000 0.216 68 D C -0.321 175.938 176.300 -0.069 0.000 1.150 68 D CA -0.036 53.939 54.000 -0.042 0.000 0.832 68 D CB 0.470 41.238 40.800 -0.053 0.000 0.992 68 D HN 0.197 nan 8.370 nan 0.000 0.502 69 R N 0.399 120.853 120.500 -0.076 0.000 2.312 69 R HA 0.560 4.900 4.340 0.000 0.000 0.311 69 R C 0.979 177.312 176.300 0.055 0.000 1.004 69 R CA -0.339 55.738 56.100 -0.037 0.000 0.902 69 R CB 1.674 31.954 30.300 -0.033 0.000 1.073 69 R HN -0.128 nan 8.270 nan 0.000 0.457 70 A N 3.127 125.956 122.820 0.015 0.000 1.902 70 A HA -0.195 4.125 4.320 0.000 0.000 0.217 70 A C 1.420 179.006 177.584 0.004 0.000 1.181 70 A CA 1.397 53.442 52.037 0.013 0.000 0.623 70 A CB -0.231 18.759 19.000 -0.017 0.000 0.818 70 A HN 0.800 nan 8.150 nan 0.000 0.443 71 E N -1.470 118.708 120.200 -0.037 0.000 2.396 71 E HA -0.186 4.164 4.350 0.000 0.000 0.200 71 E C 0.638 177.038 176.600 -0.333 0.000 1.023 71 E CA 0.981 57.267 56.400 -0.191 0.000 0.857 71 E CB -0.362 29.177 29.700 -0.268 0.000 0.775 71 E HN 0.903 nan 8.360 nan 0.000 0.525 72 W N -0.581 120.724 121.300 0.008 0.000 2.846 72 W HA 0.553 5.213 4.660 0.000 0.000 0.391 72 W C 1.611 178.207 176.519 0.128 0.000 1.011 72 W CA -0.121 57.272 57.345 0.080 0.000 1.832 72 W CB 0.278 29.747 29.460 0.015 0.000 1.151 72 W HN 0.068 nan 8.180 nan 0.000 0.582 73 A N 0.920 123.867 122.820 0.211 0.000 2.019 73 A HA -0.224 4.096 4.320 0.000 0.000 0.219 73 A C 1.928 179.601 177.584 0.149 0.000 1.164 73 A CA 2.114 54.252 52.037 0.168 0.000 0.644 73 A CB -0.551 18.503 19.000 0.090 0.000 0.805 73 A HN 0.406 nan 8.150 nan 0.000 0.449 74 D N -0.586 119.884 120.400 0.117 0.000 2.269 74 D HA -0.052 4.588 4.640 0.000 0.000 0.208 74 D C 0.601 176.970 176.300 0.115 0.000 0.963 74 D CA 0.357 54.407 54.000 0.083 0.000 0.864 74 D CB -0.236 40.584 40.800 0.033 0.000 0.936 74 D HN 0.275 nan 8.370 nan 0.000 0.505 75 I N 2.083 122.778 120.570 0.209 0.000 2.428 75 I HA 0.119 4.289 4.170 0.000 0.000 0.289 75 I C -0.345 175.848 176.117 0.126 0.000 1.019 75 I CA -0.417 61.010 61.300 0.211 0.000 1.351 75 I CB 1.187 39.439 38.000 0.420 0.000 1.412 75 I HN -0.207 nan 8.210 nan 0.000 0.513 76 D N 8.039 128.442 120.400 0.004 0.000 2.412 76 D HA 0.289 4.929 4.640 0.000 0.000 0.224 76 D C -2.030 174.138 176.300 -0.220 0.000 1.093 76 D CA -1.160 52.798 54.000 -0.069 0.000 0.850 76 D CB 0.829 41.606 40.800 -0.039 0.000 1.046 76 D HN 0.273 nan 8.370 nan 0.000 0.507 77 P HA -0.051 nan 4.420 nan 0.000 0.266 77 P C -0.486 176.641 177.300 -0.288 0.000 1.193 77 P CA -0.185 62.547 63.100 -0.612 0.000 0.770 77 P CB 0.839 32.101 31.700 -0.730 0.000 0.836 78 V N 5.003 124.770 119.914 -0.245 0.000 2.334 78 V HA 0.286 4.406 4.120 0.000 0.000 0.281 78 V C -1.762 174.279 176.094 -0.089 0.000 1.016 78 V CA -1.838 60.380 62.300 -0.137 0.000 0.832 78 V CB 1.253 33.001 31.823 -0.125 0.000 0.999 78 V HN 0.599 nan 8.190 nan 0.000 0.439 79 P HA 0.222 nan 4.420 nan 0.000 0.277 79 P C -0.948 176.350 177.300 -0.004 0.000 1.240 79 P CA -0.499 62.590 63.100 -0.018 0.000 0.798 79 P CB 1.277 32.972 31.700 -0.008 0.000 0.979 80 Q N 2.445 122.255 119.800 0.015 0.000 2.259 80 Q HA 0.277 4.617 4.340 0.000 0.000 0.246 80 Q C -0.972 175.042 176.000 0.024 0.000 0.920 80 Q CA -0.430 55.386 55.803 0.021 0.000 0.895 80 Q CB 0.321 29.079 28.738 0.033 0.000 1.220 80 Q HN 0.458 nan 8.270 nan 0.000 0.439 81 N N 1.085 119.796 118.700 0.019 0.000 2.533 81 N HA 0.229 4.969 4.740 0.000 0.000 0.289 81 N C -1.797 173.723 175.510 0.016 0.000 1.103 81 N CA -0.714 52.347 53.050 0.017 0.000 0.877 81 N CB 1.693 40.187 38.487 0.010 0.000 1.419 81 N HN 0.479 nan 8.380 nan 0.000 0.517 82 D N 1.384 121.794 120.400 0.018 0.000 2.336 82 D HA 0.276 4.916 4.640 0.000 0.000 0.228 82 D C 0.989 177.295 176.300 0.009 0.000 1.120 82 D CA 0.481 54.489 54.000 0.014 0.000 0.839 82 D CB 0.049 40.857 40.800 0.013 0.000 0.932 82 D HN 0.869 nan 8.370 nan 0.000 0.509 83 G N 1.771 110.576 108.800 0.008 0.000 2.796 83 G HA2 -0.249 3.711 3.960 0.000 0.000 0.226 83 G HA3 -0.249 3.711 3.960 0.000 0.000 0.226 83 G C -1.223 173.680 174.900 0.004 0.000 1.381 83 G CA -0.476 44.627 45.100 0.006 0.000 0.867 83 G HN 0.076 nan 8.290 nan 0.000 0.552 84 P HA -0.055 nan 4.420 nan 0.000 0.216 84 P C 0.830 178.130 177.300 -0.000 0.000 1.167 84 P CA 1.943 65.043 63.100 0.001 0.000 0.914 84 P CB -0.103 31.598 31.700 0.001 0.000 0.793 85 S N 1.532 117.231 115.700 -0.001 0.000 2.516 85 S HA 0.347 4.817 4.470 0.000 0.000 0.268 85 S C -2.186 172.412 174.600 -0.004 0.000 1.251 85 S CA -0.943 57.255 58.200 -0.003 0.000 1.153 85 S CB 0.885 64.083 63.200 -0.004 0.000 1.009 85 S HN 0.203 nan 8.310 nan 0.000 0.479 86 P HA 0.354 nan 4.420 nan 0.000 0.275 86 P C -0.831 176.462 177.300 -0.012 0.000 1.228 86 P CA -0.357 62.739 63.100 -0.006 0.000 0.786 86 P CB 0.852 32.548 31.700 -0.007 0.000 0.927 87 V N 1.988 121.896 119.914 -0.011 0.000 2.628 87 V HA 0.140 4.261 4.120 0.000 0.000 0.306 87 V C 0.536 176.618 176.094 -0.020 0.000 1.045 87 V CA -0.930 61.362 62.300 -0.014 0.000 0.905 87 V CB 1.649 33.467 31.823 -0.009 0.000 0.997 87 V HN 0.469 nan 8.190 nan 0.000 0.436 88 V N 2.112 122.009 119.914 -0.027 0.000 5.578 88 V HA -0.225 3.895 4.120 0.000 0.000 0.275 88 V C 0.493 176.557 176.094 -0.051 0.000 0.642 88 V CA 1.342 63.620 62.300 -0.037 0.000 0.613 88 V CB -1.697 30.111 31.823 -0.026 0.000 0.301 88 V HN 1.125 nan 8.190 nan 0.000 0.782 89 Q N 1.368 121.131 119.800 -0.062 0.000 2.279 89 Q HA 0.601 4.941 4.340 0.000 0.000 0.256 89 Q C -0.264 175.644 176.000 -0.154 0.000 0.937 89 Q CA -0.599 55.154 55.803 -0.083 0.000 0.933 89 Q CB 1.028 29.729 28.738 -0.061 0.000 1.189 89 Q HN 0.753 nan 8.270 nan 0.000 0.417 90 I N 5.427 125.851 120.570 -0.244 0.000 2.353 90 I HA 0.232 4.402 4.170 0.000 0.000 0.293 90 I C -0.029 175.695 176.117 -0.655 0.000 0.992 90 I CA -1.212 59.812 61.300 -0.459 0.000 1.268 90 I CB 1.058 38.696 38.000 -0.604 0.000 1.387 90 I HN 0.638 nan 8.210 nan 0.000 0.478 91 I N 4.344 124.599 120.570 -0.526 0.000 2.441 91 I HA 0.350 4.520 4.170 0.000 0.000 0.287 91 I C -1.057 174.712 176.117 -0.580 0.000 1.049 91 I CA 0.065 61.118 61.300 -0.411 0.000 1.381 91 I CB 0.054 37.928 38.000 -0.209 0.000 1.409 91 I HN 0.285 nan 8.210 nan 0.000 0.523 92 Y N 3.389 123.597 120.300 -0.154 0.000 2.446 92 Y HA 0.580 5.130 4.550 0.000 0.000 0.338 92 Y C 0.885 176.757 175.900 -0.046 0.000 1.055 92 Y CA -0.821 57.164 58.100 -0.192 0.000 1.101 92 Y CB 1.992 40.338 38.460 -0.190 0.000 1.221 92 Y HN 0.830 nan 8.280 nan 0.000 0.460 93 S N 0.770 116.584 115.700 0.190 0.000 2.600 93 S HA 0.088 4.558 4.470 0.000 0.000 0.265 93 S C 0.906 175.628 174.600 0.203 0.000 1.325 93 S CA -0.676 57.622 58.200 0.162 0.000 1.002 93 S CB 1.037 64.330 63.200 0.154 0.000 0.921 93 S HN 0.764 nan 8.310 nan 0.000 0.554 94 E N 1.078 121.367 120.200 0.147 0.000 2.070 94 E HA -0.200 4.151 4.350 0.000 0.000 0.197 94 E C 1.893 178.596 176.600 0.171 0.000 1.004 94 E CA 1.408 57.895 56.400 0.145 0.000 0.805 94 E CB -0.341 29.426 29.700 0.112 0.000 0.744 94 E HN 0.774 nan 8.360 nan 0.000 0.451 95 K N -0.161 120.334 120.400 0.158 0.000 2.032 95 K HA -0.166 4.154 4.320 0.000 0.000 0.209 95 K C 2.204 178.897 176.600 0.155 0.000 1.048 95 K CA 1.174 57.544 56.287 0.138 0.000 0.927 95 K CB -0.290 32.227 32.500 0.029 0.000 0.712 95 K HN 0.021 nan 8.250 nan 0.000 0.441 96 F N 1.401 121.391 119.950 0.065 0.000 2.075 96 F HA -0.203 4.324 4.527 0.000 0.000 0.297 96 F C 2.665 178.493 175.800 0.046 0.000 1.113 96 F CA 1.655 59.696 58.000 0.067 0.000 1.218 96 F CB -0.119 38.943 39.000 0.103 0.000 0.984 96 F HN -0.030 nan 8.300 nan 0.000 0.472 97 R N 0.239 120.968 120.500 0.381 0.000 2.127 97 R HA -0.229 4.111 4.340 0.000 0.000 0.238 97 R C 1.903 178.300 176.300 0.162 0.000 1.134 97 R CA 2.093 58.330 56.100 0.228 0.000 0.975 97 R CB -0.643 29.773 30.300 0.195 0.000 0.865 97 R HN 0.420 nan 8.270 nan 0.000 0.447 98 D N -0.680 119.815 120.400 0.160 0.000 2.097 98 D HA -0.132 4.508 4.640 0.000 0.000 0.195 98 D C 1.830 178.167 176.300 0.061 0.000 0.989 98 D CA 1.406 55.503 54.000 0.162 0.000 0.827 98 D CB 0.124 41.037 40.800 0.189 0.000 0.966 98 D HN 0.054 nan 8.370 nan 0.000 0.456 99 V N -0.204 119.664 119.914 -0.076 0.000 2.287 99 V HA -0.258 3.862 4.120 0.000 0.000 0.248 99 V C 1.971 177.797 176.094 -0.446 0.000 1.053 99 V CA 1.669 63.725 62.300 -0.406 0.000 1.027 99 V CB -0.760 30.790 31.823 -0.455 0.000 0.646 99 V HN 0.331 nan 8.190 nan 0.000 0.447 100 Y N 0.027 120.191 120.300 -0.226 0.000 2.439 100 Y HA -0.111 4.440 4.550 0.000 0.000 0.292 100 Y C 2.396 178.263 175.900 -0.056 0.000 1.130 100 Y CA 1.197 59.217 58.100 -0.134 0.000 1.254 100 Y CB -0.191 38.170 38.460 -0.165 0.000 1.000 100 Y HN 0.308 nan 8.280 nan 0.000 0.554 101 D N -1.324 119.100 120.400 0.041 0.000 2.178 101 D HA -0.169 4.471 4.640 0.000 0.000 0.202 101 D C 1.460 177.626 176.300 -0.224 0.000 0.974 101 D CA 1.352 55.321 54.000 -0.052 0.000 0.841 101 D CB -0.173 40.603 40.800 -0.039 0.000 0.953 101 D HN 0.364 nan 8.370 nan 0.000 0.478 102 Y N -0.696 119.459 120.300 -0.241 0.000 2.420 102 Y HA -0.012 4.538 4.550 0.000 0.000 0.292 102 Y C 1.951 177.671 175.900 -0.300 0.000 1.119 102 Y CA 0.102 58.003 58.100 -0.331 0.000 1.229 102 Y CB -0.271 37.781 38.460 -0.681 0.000 1.026 102 Y HN -0.104 nan 8.280 nan 0.000 0.554 103 F N 1.086 120.831 119.950 -0.342 0.000 2.134 103 F HA -0.177 4.350 4.527 0.000 0.000 0.299 103 F C 2.174 177.824 175.800 -0.250 0.000 1.097 103 F CA 1.529 59.321 58.000 -0.347 0.000 1.264 103 F CB -0.286 38.411 39.000 -0.505 0.000 1.001 103 F HN -0.173 nan 8.300 nan 0.000 0.479 104 R N 0.187 120.557 120.500 -0.218 0.000 2.105 104 R HA -0.145 4.195 4.340 0.000 0.000 0.239 104 R C 2.470 178.584 176.300 -0.308 0.000 1.135 104 R CA 1.248 57.190 56.100 -0.264 0.000 0.967 104 R CB -0.909 29.333 30.300 -0.096 0.000 0.861 104 R HN 0.405 nan 8.270 nan 0.000 0.442 105 A N 0.723 123.387 122.820 -0.259 0.000 1.858 105 A HA -0.126 4.194 4.320 0.000 0.000 0.216 105 A C 2.378 179.853 177.584 -0.182 0.000 1.190 105 A CA 1.491 53.408 52.037 -0.199 0.000 0.617 105 A CB -0.679 18.202 19.000 -0.199 0.000 0.827 105 A HN 0.119 nan 8.150 nan 0.000 0.443 106 V N 0.052 119.850 119.914 -0.193 0.000 2.343 106 V HA -0.250 3.870 4.120 0.000 0.000 0.247 106 V C 2.549 178.398 176.094 -0.408 0.000 1.051 106 V CA 1.865 64.070 62.300 -0.159 0.000 1.036 106 V CB -0.659 31.144 31.823 -0.033 0.000 0.654 106 V HN 0.554 nan 8.190 nan 0.000 0.451 107 L N -0.547 120.214 121.223 -0.771 0.000 1.994 107 L HA -0.248 4.092 4.340 0.000 0.000 0.208 107 L C 2.672 179.289 176.870 -0.422 0.000 1.071 107 L CA 2.084 56.390 54.840 -0.891 0.000 0.745 107 L CB -0.524 40.935 42.059 -1.000 0.000 0.892 107 L HN 0.405 nan 8.230 nan 0.000 0.431 108 Q N 0.093 119.708 119.800 -0.309 0.000 2.248 108 Q HA -0.218 4.122 4.340 0.000 0.000 0.208 108 Q C 1.628 177.564 176.000 -0.108 0.000 0.984 108 Q CA 1.506 57.208 55.803 -0.168 0.000 0.875 108 Q CB 0.163 28.819 28.738 -0.138 0.000 0.910 108 Q HN 0.441 nan 8.270 nan 0.000 0.433 109 R N -0.193 120.244 120.500 -0.105 0.000 2.432 109 R HA 0.049 4.389 4.340 0.000 0.000 0.260 109 R C -0.175 176.125 176.300 -0.001 0.000 0.935 109 R CA 0.377 56.454 56.100 -0.039 0.000 1.080 109 R CB 0.387 30.674 30.300 -0.020 0.000 1.155 109 R HN 0.136 nan 8.270 nan 0.000 0.531 110 D N 3.054 123.445 120.400 -0.015 0.000 2.702 110 D HA -0.209 4.431 4.640 0.000 0.000 0.233 110 D C -0.419 175.988 176.300 0.178 0.000 1.164 110 D CA 0.838 54.906 54.000 0.113 0.000 0.638 110 D CB -0.785 40.079 40.800 0.107 0.000 1.041 110 D HN 0.447 nan 8.370 nan 0.000 0.422 111 E N 0.664 120.971 120.200 0.178 0.000 2.220 111 E HA -0.001 4.349 4.350 0.000 0.000 0.272 111 E C 0.208 176.943 176.600 0.225 0.000 1.099 111 E CA -0.361 56.139 56.400 0.168 0.000 0.907 111 E CB 0.412 30.194 29.700 0.137 0.000 1.022 111 E HN 0.071 nan 8.360 nan 0.000 0.428 112 R N 3.348 123.913 120.500 0.109 0.000 4.680 112 R HA 0.106 4.446 4.340 0.000 0.000 0.222 112 R C -0.144 176.163 176.300 0.012 0.000 1.803 112 R CA -0.118 55.998 56.100 0.027 0.000 1.560 112 R CB -0.568 29.721 30.300 -0.017 0.000 1.412 112 R HN 0.427 nan 8.270 nan 0.000 0.815 113 S N -1.236 114.499 115.700 0.058 0.000 2.722 113 S HA 0.303 4.773 4.470 0.000 0.000 0.292 113 S C 0.948 175.584 174.600 0.060 0.000 1.135 113 S CA -0.836 57.383 58.200 0.033 0.000 1.003 113 S CB 2.283 65.492 63.200 0.016 0.000 1.067 113 S HN 0.137 nan 8.310 nan 0.000 0.546 114 E N 0.983 121.203 120.200 0.032 0.000 2.152 114 E HA -0.116 4.234 4.350 0.000 0.000 0.192 114 E C 2.237 178.932 176.600 0.159 0.000 0.983 114 E CA 0.938 57.381 56.400 0.071 0.000 0.818 114 E CB -0.190 29.522 29.700 0.020 0.000 0.758 114 E HN 0.822 nan 8.360 nan 0.000 0.467 115 R N 0.167 120.730 120.500 0.104 0.000 2.115 115 R HA 0.080 4.420 4.340 0.000 0.000 0.230 115 R C 2.196 178.749 176.300 0.422 0.000 1.111 115 R CA 1.266 57.477 56.100 0.185 0.000 0.976 115 R CB -0.428 29.766 30.300 -0.177 0.000 0.870 115 R HN -0.004 nan 8.270 nan 0.000 0.445 116 A N 1.153 124.191 122.820 0.364 0.000 1.930 116 A HA -0.111 4.209 4.320 0.000 0.000 0.217 116 A C 1.973 179.763 177.584 0.343 0.000 1.175 116 A CA 0.948 53.255 52.037 0.450 0.000 0.627 116 A CB -0.672 18.590 19.000 0.436 0.000 0.815 116 A HN 0.445 nan 8.150 nan 0.000 0.443 117 F N 0.979 120.991 119.950 0.103 0.000 2.126 117 F HA -0.160 4.367 4.527 0.000 0.000 0.299 117 F C 2.107 177.907 175.800 -0.000 0.000 1.096 117 F CA 2.116 60.117 58.000 0.003 0.000 1.255 117 F CB -0.155 38.810 39.000 -0.058 0.000 0.997 117 F HN 0.129 nan 8.300 nan 0.000 0.479 118 K N -0.283 120.138 120.400 0.035 0.000 2.148 118 K HA -0.149 4.172 4.320 0.000 0.000 0.204 118 K C 1.953 178.532 176.600 -0.036 0.000 1.050 118 K CA 1.288 57.536 56.287 -0.065 0.000 0.942 118 K CB -0.536 32.030 32.500 0.110 0.000 0.724 118 K HN 0.277 nan 8.250 nan 0.000 0.446 119 L N 1.677 122.959 121.223 0.098 0.000 2.083 119 L HA -0.166 4.174 4.340 0.000 0.000 0.209 119 L C 2.329 179.093 176.870 -0.177 0.000 1.083 119 L CA 2.108 56.943 54.840 -0.008 0.000 0.752 119 L CB -0.978 41.081 42.059 0.001 0.000 0.899 119 L HN 0.283 nan 8.230 nan 0.000 0.433 120 T N -3.014 111.441 114.554 -0.165 0.000 2.881 120 T HA -0.243 4.107 4.350 0.000 0.000 0.270 120 T C 2.089 176.524 174.700 -0.441 0.000 1.068 120 T CA 1.226 63.145 62.100 -0.303 0.000 1.131 120 T CB -0.589 68.142 68.868 -0.228 0.000 0.871 120 T HN 0.453 nan 8.240 nan 0.000 0.479 121 R N 1.187 121.431 120.500 -0.427 0.000 2.081 121 R HA -0.138 4.202 4.340 0.000 0.000 0.235 121 R C 1.670 177.821 176.300 -0.248 0.000 1.131 121 R CA 1.993 57.877 56.100 -0.360 0.000 0.960 121 R CB -0.421 29.667 30.300 -0.353 0.000 0.856 121 R HN 0.370 nan 8.270 nan 0.000 0.436 122 D N 0.263 120.523 120.400 -0.234 0.000 2.103 122 D HA -0.071 4.569 4.640 0.000 0.000 0.199 122 D C 1.771 177.852 176.300 -0.364 0.000 0.978 122 D CA 1.480 55.351 54.000 -0.214 0.000 0.829 122 D CB -0.327 40.399 40.800 -0.123 0.000 0.981 122 D HN 0.346 nan 8.370 nan 0.000 0.464 123 A N 0.727 123.218 122.820 -0.549 0.000 1.940 123 A HA -0.156 4.164 4.320 0.000 0.000 0.219 123 A C 2.343 179.651 177.584 -0.460 0.000 1.176 123 A CA 0.997 52.562 52.037 -0.787 0.000 0.631 123 A CB -0.745 17.534 19.000 -1.201 0.000 0.814 123 A HN 0.216 nan 8.150 nan 0.000 0.446 124 I N -1.003 119.296 120.570 -0.451 0.000 2.353 124 I HA -0.200 3.970 4.170 0.000 0.000 0.248 124 I C 2.521 178.536 176.117 -0.171 0.000 1.119 124 I CA 1.501 62.577 61.300 -0.374 0.000 1.417 124 I CB -0.255 37.414 38.000 -0.552 0.000 1.078 124 I HN 0.502 nan 8.210 nan 0.000 0.421 125 E N 1.163 121.268 120.200 -0.158 0.000 2.150 125 E HA -0.186 4.165 4.350 0.000 0.000 0.193 125 E C 2.317 178.878 176.600 -0.065 0.000 0.985 125 E CA 0.913 57.264 56.400 -0.083 0.000 0.814 125 E CB 0.116 29.769 29.700 -0.078 0.000 0.752 125 E HN 0.471 nan 8.360 nan 0.000 0.466 126 L N -0.010 121.133 121.223 -0.135 0.000 2.179 126 L HA -0.023 4.317 4.340 0.000 0.000 0.208 126 L C 0.758 177.689 176.870 0.101 0.000 1.096 126 L CA 0.445 55.218 54.840 -0.112 0.000 0.779 126 L CB 0.082 41.783 42.059 -0.597 0.000 0.922 126 L HN 0.077 nan 8.230 nan 0.000 0.443 127 N N -0.836 117.898 118.700 0.057 0.000 2.932 127 N HA 0.200 4.940 4.740 0.000 0.000 0.242 127 N C -0.006 175.559 175.510 0.092 0.000 1.351 127 N CA 0.147 53.270 53.050 0.123 0.000 0.785 127 N CB 1.146 39.728 38.487 0.159 0.000 1.501 127 N HN 0.002 nan 8.380 nan 0.000 0.584 128 A N 1.895 124.800 122.820 0.141 0.000 2.239 128 A HA 0.305 4.625 4.320 0.000 0.000 0.209 128 A C 1.571 179.410 177.584 0.425 0.000 1.171 128 A CA 1.145 53.361 52.037 0.297 0.000 0.768 128 A CB -0.171 18.997 19.000 0.281 0.000 0.790 128 A HN 0.652 nan 8.150 nan 0.000 0.478 129 A N -0.336 122.645 122.820 0.267 0.000 2.308 129 A HA 0.129 4.450 4.320 0.000 0.000 0.217 129 A C 0.874 178.624 177.584 0.275 0.000 1.216 129 A CA -0.189 52.008 52.037 0.268 0.000 0.864 129 A CB -0.287 18.830 19.000 0.196 0.000 0.902 129 A HN 0.376 nan 8.150 nan 0.000 0.499 130 N N 0.975 119.803 118.700 0.212 0.000 2.448 130 N HA 0.097 4.837 4.740 0.000 0.000 0.250 130 N C 0.766 176.383 175.510 0.178 0.000 1.136 130 N CA -0.317 52.769 53.050 0.061 0.000 0.953 130 N CB 0.171 38.629 38.487 -0.049 0.000 1.251 130 N HN 0.504 nan 8.380 nan 0.000 0.502 131 Y N 1.966 122.446 120.300 0.301 0.000 2.256 131 Y HA -0.108 4.442 4.550 0.000 0.000 0.288 131 Y C 1.840 177.969 175.900 0.381 0.000 1.155 131 Y CA 1.026 59.342 58.100 0.360 0.000 1.203 131 Y CB -0.998 37.593 38.460 0.219 0.000 0.980 131 Y HN 0.227 nan 8.280 nan 0.000 0.530 132 T N 0.614 115.135 114.554 -0.055 0.000 2.788 132 T HA -0.159 4.191 4.350 0.000 0.000 0.268 132 T C 2.039 176.961 174.700 0.370 0.000 1.044 132 T CA 1.736 63.962 62.100 0.210 0.000 1.139 132 T CB -0.671 68.237 68.868 0.066 0.000 0.867 132 T HN 0.300 nan 8.240 nan 0.000 0.454 133 V N -0.228 119.796 119.914 0.184 0.000 2.343 133 V HA -0.171 3.949 4.120 0.000 0.000 0.247 133 V C 2.075 178.222 176.094 0.089 0.000 1.051 133 V CA 1.432 63.752 62.300 0.034 0.000 1.036 133 V CB -0.724 30.810 31.823 -0.482 0.000 0.654 133 V HN 0.607 nan 8.190 nan 0.000 0.451 134 W N -0.580 120.825 121.300 0.174 0.000 2.388 134 W HA -0.148 4.512 4.660 0.000 0.000 0.294 134 W C 2.647 179.351 176.519 0.309 0.000 1.212 134 W CA 1.549 58.990 57.345 0.159 0.000 1.271 134 W CB -0.486 29.058 29.460 0.139 0.000 1.126 134 W HN 0.379 nan 8.180 nan 0.000 0.535 135 H N -0.932 118.451 119.070 0.521 0.000 2.321 135 H HA -0.242 4.314 4.556 0.000 0.000 0.300 135 H C 1.954 177.542 175.328 0.435 0.000 1.087 135 H CA 2.039 58.361 56.048 0.457 0.000 1.319 135 H CB -0.959 29.054 29.762 0.419 0.000 1.379 135 H HN 0.088 nan 8.280 nan 0.000 0.501 136 F N 1.415 121.430 119.950 0.108 0.000 2.126 136 F HA -0.120 4.407 4.527 0.000 0.000 0.299 136 F C 2.799 178.662 175.800 0.106 0.000 1.096 136 F CA 1.850 59.867 58.000 0.028 0.000 1.255 136 F CB -0.458 38.641 39.000 0.165 0.000 0.997 136 F HN 0.120 nan 8.300 nan 0.000 0.479 137 R N 0.157 120.753 120.500 0.160 0.000 2.096 137 R HA -0.154 4.186 4.340 0.000 0.000 0.235 137 R C 2.452 178.887 176.300 0.224 0.000 1.127 137 R CA 1.507 57.677 56.100 0.117 0.000 0.968 137 R CB -0.207 30.138 30.300 0.075 0.000 0.861 137 R HN 0.256 nan 8.270 nan 0.000 0.440 138 R N -0.345 120.339 120.500 0.307 0.000 2.092 138 R HA -0.068 4.272 4.340 0.000 0.000 0.231 138 R C 2.265 178.728 176.300 0.273 0.000 1.119 138 R CA 1.319 57.663 56.100 0.407 0.000 0.970 138 R CB -0.179 30.378 30.300 0.428 0.000 0.864 138 R HN 0.107 nan 8.270 nan 0.000 0.440 139 V N 1.649 121.576 119.914 0.022 0.000 2.295 139 V HA -0.254 3.866 4.120 0.000 0.000 0.246 139 V C 2.321 178.338 176.094 -0.129 0.000 1.049 139 V CA 1.715 63.967 62.300 -0.080 0.000 1.024 139 V CB -0.400 31.298 31.823 -0.208 0.000 0.648 139 V HN 0.293 nan 8.190 nan 0.000 0.447 140 L N -0.893 120.189 121.223 -0.236 0.000 2.046 140 L HA -0.184 4.156 4.340 0.000 0.000 0.208 140 L C 2.443 179.231 176.870 -0.136 0.000 1.077 140 L CA 1.404 56.120 54.840 -0.206 0.000 0.747 140 L CB -0.599 41.366 42.059 -0.157 0.000 0.896 140 L HN 0.298 nan 8.230 nan 0.000 0.432 141 L N -0.066 121.162 121.223 0.007 0.000 2.081 141 L HA -0.314 4.026 4.340 0.000 0.000 0.212 141 L C 3.367 180.183 176.870 -0.090 0.000 1.080 141 L CA 1.892 56.732 54.840 -0.000 0.000 0.754 141 L CB -0.819 41.422 42.059 0.304 0.000 0.893 141 L HN 0.326 nan 8.230 nan 0.000 0.433 142 R N -0.440 120.003 120.500 -0.095 0.000 2.055 142 R HA -0.087 4.253 4.340 0.000 0.000 0.228 142 R C 2.260 178.459 176.300 -0.168 0.000 1.143 142 R CA 1.575 57.550 56.100 -0.209 0.000 0.945 142 R CB -1.567 28.597 30.300 -0.226 0.000 0.841 142 R HN 0.289 nan 8.270 nan 0.000 0.429 143 S N 1.229 116.848 115.700 -0.136 0.000 2.368 143 S HA -0.095 4.375 4.470 0.000 0.000 0.226 143 S C 1.884 176.402 174.600 -0.136 0.000 1.044 143 S CA 1.751 59.879 58.200 -0.121 0.000 1.062 143 S CB -0.302 62.833 63.200 -0.110 0.000 0.931 143 S HN 0.474 nan 8.310 nan 0.000 0.440 144 L N 1.128 122.245 121.223 -0.178 0.000 2.612 144 L HA 0.159 4.499 4.340 0.000 0.000 0.230 144 L C 0.142 176.894 176.870 -0.197 0.000 1.140 144 L CA 0.051 54.773 54.840 -0.197 0.000 0.896 144 L CB -0.687 41.203 42.059 -0.281 0.000 1.065 144 L HN 0.303 nan 8.230 nan 0.000 0.447 145 Q N 1.067 120.759 119.800 -0.180 0.000 2.431 145 Q HA -0.174 4.166 4.340 0.000 0.000 0.344 145 Q C -0.317 175.585 176.000 -0.164 0.000 1.384 145 Q CA 0.623 56.330 55.803 -0.161 0.000 0.984 145 Q CB -0.940 27.720 28.738 -0.129 0.000 1.204 145 Q HN 0.397 nan 8.270 nan 0.000 0.392 146 K N 1.082 121.361 120.400 -0.203 0.000 2.168 146 K HA 0.114 4.434 4.320 0.000 0.000 0.258 146 K C 0.151 176.691 176.600 -0.100 0.000 1.010 146 K CA -0.535 55.625 56.287 -0.212 0.000 0.929 146 K CB 0.464 32.746 32.500 -0.362 0.000 0.998 146 K HN 0.143 nan 8.250 nan 0.000 0.479 147 D N 2.217 122.573 120.400 -0.074 0.000 2.349 147 D HA -0.014 4.626 4.640 0.000 0.000 0.266 147 D C 0.963 177.277 176.300 0.023 0.000 1.293 147 D CA 0.151 54.138 54.000 -0.023 0.000 0.926 147 D CB 0.283 41.071 40.800 -0.020 0.000 1.090 147 D HN 0.355 nan 8.370 nan 0.000 0.502 148 L N 2.835 124.088 121.223 0.050 0.000 2.201 148 L HA -0.142 4.198 4.340 0.000 0.000 0.212 148 L C 2.080 178.994 176.870 0.074 0.000 1.105 148 L CA 0.584 55.486 54.840 0.103 0.000 0.775 148 L CB -0.227 41.924 42.059 0.153 0.000 0.913 148 L HN 0.433 nan 8.230 nan 0.000 0.440 149 Q N 0.472 120.298 119.800 0.044 0.000 2.224 149 Q HA -0.225 4.115 4.340 0.000 0.000 0.203 149 Q C 1.945 177.964 176.000 0.031 0.000 0.970 149 Q CA 1.426 57.245 55.803 0.027 0.000 0.865 149 Q CB 0.073 28.819 28.738 0.014 0.000 0.922 149 Q HN 0.330 nan 8.270 nan 0.000 0.445 150 E N -0.106 120.120 120.200 0.043 0.000 2.072 150 E HA -0.163 4.187 4.350 0.000 0.000 0.190 150 E C 1.608 178.270 176.600 0.102 0.000 0.982 150 E CA 1.256 57.689 56.400 0.055 0.000 0.803 150 E CB -0.137 29.588 29.700 0.041 0.000 0.755 150 E HN 0.322 nan 8.360 nan 0.000 0.453 151 E N -0.537 119.742 120.200 0.132 0.000 2.153 151 E HA -0.140 4.210 4.350 0.000 0.000 0.194 151 E C 1.745 178.455 176.600 0.183 0.000 0.988 151 E CA 1.148 57.681 56.400 0.222 0.000 0.811 151 E CB -0.121 29.731 29.700 0.253 0.000 0.746 151 E HN 0.237 nan 8.360 nan 0.000 0.466 152 M N 0.573 120.214 119.600 0.069 0.000 2.159 152 M HA -0.115 4.365 4.480 0.000 0.000 0.263 152 M C 1.511 177.777 176.300 -0.055 0.000 1.063 152 M CA 1.155 56.435 55.300 -0.032 0.000 1.110 152 M CB -0.942 31.621 32.600 -0.062 0.000 1.374 152 M HN 0.161 nan 8.290 nan 0.000 0.411 153 N N -0.378 118.328 118.700 0.010 0.000 2.142 153 N HA -0.175 4.565 4.740 0.000 0.000 0.186 153 N C 1.679 177.216 175.510 0.046 0.000 1.023 153 N CA 1.063 54.117 53.050 0.006 0.000 0.852 153 N CB -0.717 37.791 38.487 0.035 0.000 0.998 153 N HN 0.370 nan 8.380 nan 0.000 0.424 154 Y N 1.579 121.870 120.300 -0.015 0.000 2.070 154 Y HA -0.157 4.393 4.550 0.000 0.000 0.280 154 Y C 2.302 178.198 175.900 -0.007 0.000 1.148 154 Y CA 1.206 59.310 58.100 0.007 0.000 1.125 154 Y CB -0.688 37.804 38.460 0.053 0.000 0.975 154 Y HN -0.073 nan 8.280 nan 0.000 0.492 155 I N 0.417 120.949 120.570 -0.063 0.000 2.361 155 I HA -0.275 3.895 4.170 0.000 0.000 0.251 155 I C 2.212 178.116 176.117 -0.355 0.000 1.133 155 I CA 1.216 62.376 61.300 -0.233 0.000 1.413 155 I CB -0.616 37.336 38.000 -0.079 0.000 1.073 155 I HN 0.383 nan 8.210 nan 0.000 0.424 156 I N 0.024 120.390 120.570 -0.340 0.000 2.286 156 I HA -0.287 3.883 4.170 0.000 0.000 0.248 156 I C 2.495 178.512 176.117 -0.167 0.000 1.115 156 I CA 1.260 62.317 61.300 -0.406 0.000 1.392 156 I CB -0.686 37.096 38.000 -0.365 0.000 1.065 156 I HN 0.271 nan 8.210 nan 0.000 0.418 157 A N 1.273 124.000 122.820 -0.156 0.000 1.872 157 A HA -0.125 4.195 4.320 0.000 0.000 0.214 157 A C 2.223 179.713 177.584 -0.156 0.000 1.187 157 A CA 0.991 52.962 52.037 -0.111 0.000 0.614 157 A CB -0.492 18.456 19.000 -0.087 0.000 0.826 157 A HN 0.234 nan 8.150 nan 0.000 0.442 158 I N 0.301 120.711 120.570 -0.267 0.000 2.151 158 I HA -0.274 3.897 4.170 0.000 0.000 0.243 158 I C 2.446 178.433 176.117 -0.218 0.000 1.080 158 I CA 1.580 62.728 61.300 -0.254 0.000 1.339 158 I CB -1.187 36.617 38.000 -0.327 0.000 1.039 158 I HN 0.315 nan 8.210 nan 0.000 0.409 159 I N 0.605 121.003 120.570 -0.287 0.000 2.286 159 I HA -0.276 3.894 4.170 0.000 0.000 0.248 159 I C 2.424 178.435 176.117 -0.176 0.000 1.115 159 I CA 1.274 62.368 61.300 -0.343 0.000 1.392 159 I CB -0.370 37.310 38.000 -0.532 0.000 1.065 159 I HN 0.269 nan 8.210 nan 0.000 0.418 160 E N 0.700 120.850 120.200 -0.082 0.000 2.118 160 E HA -0.246 4.105 4.350 0.000 0.000 0.195 160 E C 2.321 178.892 176.600 -0.047 0.000 0.992 160 E CA 1.571 57.944 56.400 -0.046 0.000 0.804 160 E CB -0.108 29.588 29.700 -0.007 0.000 0.741 160 E HN 0.639 nan 8.360 nan 0.000 0.458 161 E N 0.885 121.050 120.200 -0.059 0.000 2.299 161 E HA -0.062 4.288 4.350 0.000 0.000 0.193 161 E C 0.841 177.421 176.600 -0.032 0.000 0.998 161 E CA 0.661 57.037 56.400 -0.039 0.000 0.851 161 E CB -0.117 29.559 29.700 -0.041 0.000 0.795 161 E HN 0.269 nan 8.360 nan 0.000 0.492 162 Q N -0.434 119.332 119.800 -0.056 0.000 3.394 162 Q HA 0.159 4.499 4.340 0.000 0.000 0.285 162 Q C -2.229 173.739 176.000 -0.054 0.000 0.866 162 Q CA -1.317 54.463 55.803 -0.040 0.000 0.844 162 Q CB 1.978 30.695 28.738 -0.035 0.000 1.472 162 Q HN 0.278 nan 8.270 nan 0.000 0.401 163 P HA -0.133 nan 4.420 nan 0.000 0.231 163 P C 0.424 177.840 177.300 0.194 0.000 1.158 163 P CA 0.832 64.008 63.100 0.127 0.000 0.763 163 P CB 0.434 32.212 31.700 0.130 0.000 0.805 164 K N -0.627 119.789 120.400 0.026 0.000 2.358 164 K HA 0.116 4.436 4.320 0.000 0.000 0.200 164 K C 0.656 177.087 176.600 -0.282 0.000 1.030 164 K CA -0.257 55.983 56.287 -0.078 0.000 1.097 164 K CB -0.111 32.427 32.500 0.064 0.000 0.862 164 K HN 0.123 nan 8.250 nan 0.000 0.534 165 N N 0.676 119.259 118.700 -0.196 0.000 2.458 165 N HA 0.006 4.746 4.740 0.000 0.000 0.270 165 N C 0.574 175.995 175.510 -0.148 0.000 1.102 165 N CA 0.153 53.141 53.050 -0.104 0.000 0.967 165 N CB 0.522 38.986 38.487 -0.038 0.000 1.078 165 N HN -0.051 nan 8.380 nan 0.000 0.471 166 Y N 2.605 122.903 120.300 -0.004 0.000 2.200 166 Y HA -0.171 4.379 4.550 0.000 0.000 0.290 166 Y C 2.098 178.031 175.900 0.055 0.000 1.137 166 Y CA 1.328 59.480 58.100 0.087 0.000 1.163 166 Y CB 0.155 38.690 38.460 0.126 0.000 0.988 166 Y HN 0.576 nan 8.280 nan 0.000 0.518 167 Q N -0.320 119.560 119.800 0.133 0.000 2.124 167 Q HA -0.146 4.194 4.340 0.000 0.000 0.202 167 Q C 2.516 178.257 176.000 -0.431 0.000 0.977 167 Q CA 1.919 57.675 55.803 -0.079 0.000 0.850 167 Q CB -0.823 27.860 28.738 -0.092 0.000 0.901 167 Q HN 0.553 nan 8.270 nan 0.000 0.429 168 V N -3.479 116.145 119.914 -0.484 0.000 2.548 168 V HA -0.139 3.981 4.120 0.000 0.000 0.249 168 V C 1.556 177.366 176.094 -0.474 0.000 1.055 168 V CA 1.274 63.155 62.300 -0.699 0.000 1.065 168 V CB -0.959 30.512 31.823 -0.587 0.000 0.681 168 V HN 0.342 nan 8.190 nan 0.000 0.462 169 W N 0.249 121.387 121.300 -0.270 0.000 2.436 169 W HA 0.043 4.703 4.660 0.000 0.000 0.284 169 W C 2.653 179.084 176.519 -0.146 0.000 1.225 169 W CA 1.406 58.626 57.345 -0.208 0.000 1.271 169 W CB -0.452 28.929 29.460 -0.132 0.000 1.114 169 W HN 0.441 nan 8.180 nan 0.000 0.559 170 H N -1.516 117.579 119.070 0.041 0.000 2.357 170 H HA -0.206 4.350 4.556 0.000 0.000 0.301 170 H C 2.093 177.351 175.328 -0.115 0.000 1.082 170 H CA 2.453 58.487 56.048 -0.024 0.000 1.342 170 H CB -0.523 29.242 29.762 0.005 0.000 1.389 170 H HN 0.153 nan 8.280 nan 0.000 0.511 171 H N 0.317 119.159 119.070 -0.380 0.000 2.319 171 H HA -0.073 4.483 4.556 0.000 0.000 0.299 171 H C 2.609 177.692 175.328 -0.408 0.000 1.092 171 H CA 2.060 57.845 56.048 -0.438 0.000 1.302 171 H CB -0.086 29.352 29.762 -0.540 0.000 1.373 171 H HN 0.221 nan 8.280 nan 0.000 0.497 172 R N 0.288 120.589 120.500 -0.333 0.000 2.081 172 R HA -0.141 4.199 4.340 0.000 0.000 0.235 172 R C 2.532 178.684 176.300 -0.246 0.000 1.131 172 R CA 1.596 57.496 56.100 -0.333 0.000 0.960 172 R CB -0.178 29.885 30.300 -0.394 0.000 0.856 172 R HN 0.327 nan 8.270 nan 0.000 0.436 173 R N 0.049 120.416 120.500 -0.221 0.000 2.096 173 R HA -0.085 4.255 4.340 0.000 0.000 0.235 173 R C 2.053 178.097 176.300 -0.426 0.000 1.127 173 R CA 1.416 57.331 56.100 -0.308 0.000 0.968 173 R CB -0.094 29.901 30.300 -0.508 0.000 0.861 173 R HN 0.101 nan 8.270 nan 0.000 0.440 174 V N 1.325 120.884 119.914 -0.592 0.000 2.407 174 V HA -0.240 3.880 4.120 0.000 0.000 0.248 174 V C 2.338 177.933 176.094 -0.832 0.000 1.055 174 V CA 1.585 63.447 62.300 -0.730 0.000 1.049 174 V CB -0.363 30.908 31.823 -0.919 0.000 0.662 174 V HN 0.343 nan 8.190 nan 0.000 0.455 175 L N -0.505 120.301 121.223 -0.695 0.000 2.017 175 L HA -0.147 4.193 4.340 0.000 0.000 0.208 175 L C 2.496 179.320 176.870 -0.075 0.000 1.073 175 L CA 1.226 55.816 54.840 -0.416 0.000 0.745 175 L CB -0.690 41.175 42.059 -0.323 0.000 0.894 175 L HN 0.197 nan 8.230 nan 0.000 0.432 176 V N -0.147 119.765 119.914 -0.004 0.000 2.407 176 V HA -0.276 3.844 4.120 0.000 0.000 0.248 176 V C 2.351 178.653 176.094 0.348 0.000 1.055 176 V CA 1.733 64.142 62.300 0.182 0.000 1.049 176 V CB -0.470 31.551 31.823 0.330 0.000 0.662 176 V HN 0.447 nan 8.190 nan 0.000 0.455 177 E N -1.070 119.335 120.200 0.342 0.000 2.047 177 E HA -0.217 4.133 4.350 0.000 0.000 0.191 177 E C 2.119 178.961 176.600 0.403 0.000 0.987 177 E CA 1.546 58.193 56.400 0.412 0.000 0.799 177 E CB -0.167 29.704 29.700 0.286 0.000 0.752 177 E HN 0.641 nan 8.360 nan 0.000 0.449 178 W N 0.786 122.159 121.300 0.122 0.000 2.335 178 W HA -0.123 4.537 4.660 0.000 0.000 0.311 178 W C 1.982 178.548 176.519 0.078 0.000 1.213 178 W CA 0.816 58.206 57.345 0.076 0.000 1.274 178 W CB -0.933 28.545 29.460 0.031 0.000 1.148 178 W HN 0.115 nan 8.180 nan 0.000 0.498 179 L N 0.323 121.742 121.223 0.326 0.000 2.395 179 L HA -0.055 4.285 4.340 0.000 0.000 0.218 179 L C 1.201 178.181 176.870 0.183 0.000 1.130 179 L CA 0.680 55.638 54.840 0.197 0.000 0.826 179 L CB -0.685 41.452 42.059 0.130 0.000 0.941 179 L HN -0.140 nan 8.230 nan 0.000 0.451 180 K N 0.866 121.428 120.400 0.270 0.000 3.016 180 K HA -0.227 4.093 4.320 0.000 0.000 0.262 180 K C -0.251 176.484 176.600 0.225 0.000 1.043 180 K CA 0.823 57.330 56.287 0.367 0.000 0.761 180 K CB -1.658 31.001 32.500 0.265 0.000 1.230 180 K HN 0.369 nan 8.250 nan 0.000 0.485 181 D N 0.188 120.605 120.400 0.029 0.000 2.462 181 D HA 0.255 4.895 4.640 0.000 0.000 0.245 181 D C -1.771 174.327 176.300 -0.337 0.000 1.122 181 D CA -1.918 52.007 54.000 -0.125 0.000 0.864 181 D CB 1.257 42.033 40.800 -0.040 0.000 1.098 181 D HN -0.067 nan 8.370 nan 0.000 0.541 182 P HA 0.062 nan 4.420 nan 0.000 0.274 182 P C 0.885 177.999 177.300 -0.311 0.000 1.352 182 P CA -0.022 62.698 63.100 -0.634 0.000 0.947 182 P CB 0.339 31.303 31.700 -1.226 0.000 1.437 183 S N 0.238 115.811 115.700 -0.211 0.000 2.420 183 S HA -0.227 4.243 4.470 0.000 0.000 0.237 183 S C 1.916 176.463 174.600 -0.088 0.000 1.023 183 S CA 1.155 59.280 58.200 -0.125 0.000 0.991 183 S CB -0.945 62.203 63.200 -0.085 0.000 0.792 183 S HN 0.249 nan 8.310 nan 0.000 0.488 184 Q N -0.053 119.699 119.800 -0.080 0.000 2.339 184 Q HA 0.062 4.403 4.340 0.000 0.000 0.205 184 Q C 1.950 177.961 176.000 0.017 0.000 0.925 184 Q CA 0.453 56.234 55.803 -0.036 0.000 0.898 184 Q CB 0.017 28.723 28.738 -0.055 0.000 1.013 184 Q HN 0.498 nan 8.270 nan 0.000 0.504 185 E N 1.459 121.664 120.200 0.008 0.000 2.035 185 E HA -0.218 4.132 4.350 0.000 0.000 0.204 185 E C 2.077 178.740 176.600 0.104 0.000 1.025 185 E CA 1.159 57.629 56.400 0.117 0.000 0.835 185 E CB -0.568 29.178 29.700 0.076 0.000 0.764 185 E HN 0.339 nan 8.360 nan 0.000 0.457 186 L N 0.649 121.856 121.223 -0.027 0.000 2.081 186 L HA -0.224 4.116 4.340 0.000 0.000 0.212 186 L C 2.669 179.466 176.870 -0.122 0.000 1.080 186 L CA 1.626 56.398 54.840 -0.114 0.000 0.754 186 L CB -0.459 41.496 42.059 -0.173 0.000 0.893 186 L HN 0.241 nan 8.230 nan 0.000 0.433 187 E N -0.007 120.164 120.200 -0.050 0.000 2.072 187 E HA -0.241 4.109 4.350 0.000 0.000 0.190 187 E C 2.162 178.767 176.600 0.008 0.000 0.982 187 E CA 0.928 57.307 56.400 -0.034 0.000 0.803 187 E CB -0.075 29.622 29.700 -0.003 0.000 0.755 187 E HN 0.368 nan 8.360 nan 0.000 0.453 188 F N 1.489 121.402 119.950 -0.062 0.000 2.102 188 F HA -0.155 4.372 4.527 0.000 0.000 0.298 188 F C 1.880 177.659 175.800 -0.035 0.000 1.105 188 F CA 1.465 59.434 58.000 -0.053 0.000 1.239 188 F CB -0.252 38.713 39.000 -0.058 0.000 0.991 188 F HN -0.006 nan 8.300 nan 0.000 0.474 189 I N 0.438 120.896 120.570 -0.186 0.000 2.226 189 I HA -0.287 3.883 4.170 0.000 0.000 0.245 189 I C 2.683 178.614 176.117 -0.310 0.000 1.100 189 I CA 1.205 62.343 61.300 -0.271 0.000 1.374 189 I CB -0.962 36.989 38.000 -0.080 0.000 1.057 189 I HN 0.259 nan 8.210 nan 0.000 0.413 190 A N 0.410 123.085 122.820 -0.243 0.000 2.019 190 A HA -0.236 4.084 4.320 0.000 0.000 0.219 190 A C 1.818 179.334 177.584 -0.114 0.000 1.164 190 A CA 2.107 54.057 52.037 -0.145 0.000 0.644 190 A CB -0.551 18.377 19.000 -0.121 0.000 0.805 190 A HN 0.348 nan 8.150 nan 0.000 0.449 191 D N -0.145 120.149 120.400 -0.177 0.000 2.123 191 D HA -0.081 4.559 4.640 0.000 0.000 0.200 191 D C 1.822 178.007 176.300 -0.192 0.000 0.976 191 D CA 0.786 54.693 54.000 -0.154 0.000 0.831 191 D CB -0.151 40.561 40.800 -0.148 0.000 0.974 191 D HN 0.334 nan 8.370 nan 0.000 0.469 192 I N 0.538 120.915 120.570 -0.322 0.000 2.202 192 I HA -0.154 4.016 4.170 0.000 0.000 0.242 192 I C 2.248 178.277 176.117 -0.147 0.000 1.091 192 I CA 0.814 61.965 61.300 -0.247 0.000 1.368 192 I CB -0.899 36.931 38.000 -0.284 0.000 1.058 192 I HN 0.097 nan 8.210 nan 0.000 0.410 193 L N 0.564 121.676 121.223 -0.186 0.000 2.450 193 L HA -0.173 4.167 4.340 0.000 0.000 0.224 193 L C 2.130 178.972 176.870 -0.046 0.000 1.149 193 L CA 0.671 55.423 54.840 -0.147 0.000 0.816 193 L CB -0.600 41.309 42.059 -0.249 0.000 0.932 193 L HN 0.382 nan 8.230 nan 0.000 0.449 194 N N -0.202 118.469 118.700 -0.048 0.000 2.416 194 N HA -0.102 4.638 4.740 0.000 0.000 0.177 194 N C 1.599 177.104 175.510 -0.008 0.000 1.036 194 N CA 0.731 53.772 53.050 -0.015 0.000 0.901 194 N CB 0.338 38.815 38.487 -0.017 0.000 0.976 194 N HN 0.507 nan 8.380 nan 0.000 0.444 195 Q N -0.798 118.991 119.800 -0.019 0.000 2.376 195 Q HA 0.029 4.369 4.340 0.000 0.000 0.206 195 Q C -0.536 175.474 176.000 0.015 0.000 0.921 195 Q CA 0.514 56.314 55.803 -0.004 0.000 0.911 195 Q CB 0.684 29.414 28.738 -0.013 0.000 1.032 195 Q HN 0.085 nan 8.270 nan 0.000 0.510 196 D N -1.015 119.396 120.400 0.019 0.000 2.351 196 D HA 0.197 4.837 4.640 0.000 0.000 0.235 196 D C -0.320 176.022 176.300 0.071 0.000 1.331 196 D CA -0.138 53.892 54.000 0.050 0.000 0.959 196 D CB 0.723 41.558 40.800 0.057 0.000 1.432 196 D HN 0.029 nan 8.370 nan 0.000 0.544 197 A N 3.100 125.982 122.820 0.103 0.000 2.259 197 A HA -0.087 4.233 4.320 0.000 0.000 0.212 197 A C 1.388 179.197 177.584 0.376 0.000 1.178 197 A CA 0.979 53.130 52.037 0.191 0.000 0.734 197 A CB 0.010 19.109 19.000 0.166 0.000 0.774 197 A HN 0.435 nan 8.150 nan 0.000 0.481 198 K N -0.277 120.292 120.400 0.281 0.000 2.469 198 K HA 0.083 4.403 4.320 0.000 0.000 0.204 198 K C 0.075 176.857 176.600 0.303 0.000 1.047 198 K CA -0.418 56.063 56.287 0.323 0.000 1.072 198 K CB 0.265 32.874 32.500 0.183 0.000 0.863 198 K HN 0.307 nan 8.250 nan 0.000 0.530 199 N N 1.482 120.312 118.700 0.217 0.000 2.417 199 N HA -0.128 4.612 4.740 0.000 0.000 0.272 199 N C 0.492 176.086 175.510 0.139 0.000 1.304 199 N CA 0.505 53.637 53.050 0.137 0.000 0.906 199 N CB 0.245 38.764 38.487 0.054 0.000 1.135 199 N HN 0.185 nan 8.380 nan 0.000 0.483 200 Y N 4.799 125.081 120.300 -0.029 0.000 2.165 200 Y HA -0.246 4.304 4.550 0.000 0.000 0.286 200 Y C 2.141 177.864 175.900 -0.295 0.000 1.155 200 Y CA 1.731 59.761 58.100 -0.117 0.000 1.164 200 Y CB -0.001 38.317 38.460 -0.236 0.000 0.978 200 Y HN 0.712 nan 8.280 nan 0.000 0.513 201 H N -1.196 117.711 119.070 -0.271 0.000 2.352 201 H HA -0.175 4.381 4.556 0.000 0.000 0.299 201 H C 2.333 176.988 175.328 -1.122 0.000 1.097 201 H CA 1.317 56.884 56.048 -0.801 0.000 1.311 201 H CB -0.713 28.239 29.762 -1.349 0.000 1.377 201 H HN 0.485 nan 8.280 nan 0.000 0.504 202 A N 0.900 123.214 122.820 -0.843 0.000 1.877 202 A HA -0.177 4.143 4.320 0.000 0.000 0.216 202 A C 2.305 179.612 177.584 -0.462 0.000 1.186 202 A CA 1.384 52.985 52.037 -0.726 0.000 0.620 202 A CB -1.218 17.512 19.000 -0.450 0.000 0.822 202 A HN 0.444 nan 8.150 nan 0.000 0.443 203 W N -0.325 120.802 121.300 -0.289 0.000 2.363 203 W HA -0.125 4.535 4.660 0.000 0.000 0.296 203 W C 2.642 178.983 176.519 -0.297 0.000 1.212 203 W CA 1.418 58.604 57.345 -0.265 0.000 1.260 203 W CB -0.142 29.118 29.460 -0.333 0.000 1.131 203 W HN 0.514 nan 8.180 nan 0.000 0.530 204 Q N -0.461 119.253 119.800 -0.144 0.000 2.046 204 Q HA -0.288 4.053 4.340 0.000 0.000 0.200 204 Q C 2.099 178.108 176.000 0.016 0.000 0.975 204 Q CA 2.022 57.757 55.803 -0.113 0.000 0.836 204 Q CB -0.396 28.275 28.738 -0.112 0.000 0.896 204 Q HN 0.377 nan 8.270 nan 0.000 0.428 205 H N 0.038 119.049 119.070 -0.098 0.000 2.387 205 H HA -0.055 4.501 4.556 0.000 0.000 0.299 205 H C 2.105 177.550 175.328 0.194 0.000 1.090 205 H CA 1.944 58.059 56.048 0.112 0.000 1.332 205 H CB 0.128 29.980 29.762 0.150 0.000 1.386 205 H HN 0.112 nan 8.280 nan 0.000 0.516 206 R N 0.048 120.601 120.500 0.089 0.000 2.073 206 R HA -0.142 4.198 4.340 0.000 0.000 0.234 206 R C 2.275 178.567 176.300 -0.013 0.000 1.134 206 R CA 1.913 58.019 56.100 0.011 0.000 0.952 206 R CB -0.002 30.258 30.300 -0.066 0.000 0.850 206 R HN 0.533 nan 8.270 nan 0.000 0.433 207 Q N -1.054 118.714 119.800 -0.054 0.000 2.124 207 Q HA -0.227 4.113 4.340 0.000 0.000 0.202 207 Q C 1.734 177.756 176.000 0.036 0.000 0.977 207 Q CA 1.593 57.296 55.803 -0.166 0.000 0.850 207 Q CB -0.234 28.143 28.738 -0.601 0.000 0.901 207 Q HN 0.472 nan 8.270 nan 0.000 0.429 208 W N 1.071 122.316 121.300 -0.091 0.000 2.354 208 W HA -0.205 4.455 4.660 0.000 0.000 0.315 208 W C 1.896 178.394 176.519 -0.035 0.000 1.206 208 W CA 1.351 58.668 57.345 -0.048 0.000 1.290 208 W CB -0.488 28.923 29.460 -0.080 0.000 1.152 208 W HN -0.192 nan 8.180 nan 0.000 0.489 209 V N 1.615 121.389 119.914 -0.234 0.000 2.255 209 V HA -0.367 3.753 4.120 0.000 0.000 0.247 209 V C 2.345 178.256 176.094 -0.305 0.000 1.051 209 V CA 2.417 64.480 62.300 -0.396 0.000 1.018 209 V CB -1.099 30.607 31.823 -0.195 0.000 0.641 209 V HN 0.253 nan 8.190 nan 0.000 0.445 210 I N -0.451 119.945 120.570 -0.291 0.000 2.194 210 I HA -0.361 3.809 4.170 0.000 0.000 0.246 210 I C 2.645 178.356 176.117 -0.678 0.000 1.093 210 I CA 2.148 63.147 61.300 -0.501 0.000 1.355 210 I CB -0.313 37.366 38.000 -0.535 0.000 1.046 210 I HN 0.391 nan 8.210 nan 0.000 0.413 211 Q N 0.705 120.259 119.800 -0.410 0.000 2.049 211 Q HA -0.248 4.092 4.340 0.000 0.000 0.198 211 Q C 2.060 177.936 176.000 -0.207 0.000 0.971 211 Q CA 1.514 57.221 55.803 -0.161 0.000 0.833 211 Q CB 0.033 28.847 28.738 0.126 0.000 0.896 211 Q HN 0.270 nan 8.270 nan 0.000 0.434 212 E N -0.524 119.409 120.200 -0.444 0.000 2.110 212 E HA -0.141 4.209 4.350 0.000 0.000 0.193 212 E C 0.322 176.465 176.600 -0.762 0.000 0.988 212 E CA 1.265 57.258 56.400 -0.679 0.000 0.804 212 E CB -0.003 28.962 29.700 -1.224 0.000 0.745 212 E HN 0.447 nan 8.360 nan 0.000 0.458 213 F N 0.248 119.981 119.950 -0.362 0.000 2.668 213 F HA 0.290 4.817 4.527 0.000 0.000 0.301 213 F C -0.104 175.585 175.800 -0.185 0.000 1.106 213 F CA -0.058 57.799 58.000 -0.238 0.000 1.289 213 F CB -0.146 38.706 39.000 -0.247 0.000 1.006 213 F HN -0.116 nan 8.300 nan 0.000 0.535 214 R N 0.530 120.982 120.500 -0.080 0.000 3.022 214 R HA -0.227 4.114 4.340 0.000 0.000 0.248 214 R C -1.586 174.648 176.300 -0.111 0.000 0.874 214 R CA 0.576 56.656 56.100 -0.034 0.000 0.626 214 R CB -2.590 27.814 30.300 0.173 0.000 1.255 214 R HN 0.518 nan 8.270 nan 0.000 0.496 215 L N 1.281 122.276 121.223 -0.380 0.000 3.048 215 L HA 0.297 4.637 4.340 0.000 0.000 0.234 215 L C 0.533 177.235 176.870 -0.280 0.000 1.318 215 L CA -0.679 54.017 54.840 -0.241 0.000 1.109 215 L CB -0.169 41.763 42.059 -0.210 0.000 1.480 215 L HN 0.428 nan 8.230 nan 0.000 0.495 216 W N -0.410 120.875 121.300 -0.025 0.000 2.658 216 W HA -0.029 4.631 4.660 0.000 0.000 0.263 216 W C 1.876 178.375 176.519 -0.032 0.000 1.274 216 W CA -0.112 57.209 57.345 -0.039 0.000 1.343 216 W CB -0.083 29.327 29.460 -0.083 0.000 1.106 216 W HN 0.329 nan 8.180 nan 0.000 0.615 217 D N 0.936 121.438 120.400 0.170 0.000 2.191 217 D HA -0.246 4.394 4.640 0.000 0.000 0.190 217 D C 0.962 177.302 176.300 0.066 0.000 1.007 217 D CA 1.775 55.831 54.000 0.093 0.000 0.865 217 D CB -0.624 40.208 40.800 0.054 0.000 0.929 217 D HN 0.306 nan 8.370 nan 0.000 0.447 218 N N -0.708 118.024 118.700 0.053 0.000 2.184 218 N HA 0.010 4.750 4.740 0.000 0.000 0.206 218 N C 1.148 176.710 175.510 0.088 0.000 1.151 218 N CA -0.038 53.043 53.050 0.052 0.000 0.878 218 N CB 0.667 39.169 38.487 0.026 0.000 1.014 218 N HN 0.019 nan 8.380 nan 0.000 0.512 219 E N 0.826 121.092 120.200 0.110 0.000 2.077 219 E HA -0.057 4.293 4.350 0.000 0.000 0.193 219 E C 1.542 178.256 176.600 0.190 0.000 0.989 219 E CA 0.703 57.209 56.400 0.177 0.000 0.800 219 E CB -0.159 29.663 29.700 0.204 0.000 0.746 219 E HN 0.195 nan 8.360 nan 0.000 0.452 220 L N 0.862 122.154 121.223 0.116 0.000 2.187 220 L HA -0.146 4.194 4.340 0.000 0.000 0.213 220 L C 2.218 179.092 176.870 0.007 0.000 1.100 220 L CA 1.860 56.721 54.840 0.036 0.000 0.765 220 L CB -0.483 41.563 42.059 -0.022 0.000 0.904 220 L HN 0.268 nan 8.230 nan 0.000 0.437 221 Q N -2.243 117.586 119.800 0.049 0.000 2.137 221 Q HA -0.235 4.105 4.340 0.000 0.000 0.198 221 Q C 2.182 178.229 176.000 0.078 0.000 0.960 221 Q CA 1.232 57.057 55.803 0.037 0.000 0.847 221 Q CB -0.286 28.481 28.738 0.048 0.000 0.915 221 Q HN 0.606 nan 8.270 nan 0.000 0.448 222 Y N 0.404 120.709 120.300 0.008 0.000 2.181 222 Y HA -0.207 4.343 4.550 0.000 0.000 0.288 222 Y C 1.906 177.825 175.900 0.030 0.000 1.146 222 Y CA 1.358 59.472 58.100 0.024 0.000 1.164 222 Y CB -0.292 38.195 38.460 0.045 0.000 0.982 222 Y HN -0.062 nan 8.280 nan 0.000 0.515 223 V N 0.435 120.362 119.914 0.020 0.000 2.295 223 V HA -0.290 3.830 4.120 0.000 0.000 0.246 223 V C 2.050 178.026 176.094 -0.197 0.000 1.049 223 V CA 2.272 64.505 62.300 -0.110 0.000 1.024 223 V CB -0.654 31.129 31.823 -0.067 0.000 0.648 223 V HN 0.341 nan 8.190 nan 0.000 0.447 224 D N -0.623 119.688 120.400 -0.148 0.000 2.149 224 D HA -0.215 4.425 4.640 0.000 0.000 0.198 224 D C 2.171 178.412 176.300 -0.099 0.000 0.990 224 D CA 1.486 55.416 54.000 -0.118 0.000 0.839 224 D CB -0.200 40.547 40.800 -0.088 0.000 0.948 224 D HN 0.580 nan 8.370 nan 0.000 0.460 225 Q N 0.132 119.861 119.800 -0.118 0.000 2.046 225 Q HA -0.096 4.244 4.340 0.000 0.000 0.200 225 Q C 2.271 178.175 176.000 -0.159 0.000 0.975 225 Q CA 0.779 56.513 55.803 -0.116 0.000 0.836 225 Q CB -0.101 28.574 28.738 -0.106 0.000 0.896 225 Q HN 0.289 nan 8.270 nan 0.000 0.428 226 L N 0.519 121.587 121.223 -0.259 0.000 2.156 226 L HA -0.124 4.216 4.340 0.000 0.000 0.208 226 L C 2.382 179.158 176.870 -0.156 0.000 1.095 226 L CA 0.508 55.216 54.840 -0.220 0.000 0.770 226 L CB -0.209 41.688 42.059 -0.271 0.000 0.914 226 L HN 0.322 nan 8.230 nan 0.000 0.439 227 L N -0.697 120.408 121.223 -0.197 0.000 2.275 227 L HA -0.180 4.160 4.340 0.000 0.000 0.215 227 L C 2.709 179.520 176.870 -0.099 0.000 1.119 227 L CA 0.727 55.445 54.840 -0.204 0.000 0.790 227 L CB -0.352 41.505 42.059 -0.337 0.000 0.919 227 L HN 0.073 nan 8.230 nan 0.000 0.443 228 K N -0.493 119.860 120.400 -0.077 0.000 2.167 228 K HA -0.062 4.259 4.320 0.000 0.000 0.203 228 K C 1.815 178.398 176.600 -0.027 0.000 1.052 228 K CA 0.782 57.045 56.287 -0.040 0.000 0.956 228 K CB -0.131 32.351 32.500 -0.031 0.000 0.735 228 K HN 0.498 nan 8.250 nan 0.000 0.451 229 E N 0.028 120.205 120.200 -0.038 0.000 2.152 229 E HA -0.093 4.257 4.350 0.000 0.000 0.192 229 E C 0.122 176.722 176.600 0.000 0.000 0.983 229 E CA 1.053 57.442 56.400 -0.019 0.000 0.818 229 E CB 0.206 29.889 29.700 -0.028 0.000 0.758 229 E HN 0.243 nan 8.360 nan 0.000 0.467 230 D N -0.546 119.854 120.400 -0.000 0.000 2.362 230 D HA -0.032 4.608 4.640 0.000 0.000 0.228 230 D C -0.073 176.256 176.300 0.048 0.000 1.326 230 D CA -0.172 53.846 54.000 0.031 0.000 0.927 230 D CB 0.887 41.712 40.800 0.042 0.000 1.501 230 D HN -0.130 nan 8.370 nan 0.000 0.519 231 V N 4.342 124.301 119.914 0.075 0.000 3.186 231 V HA -0.011 4.109 4.120 0.000 0.000 0.270 231 V C 1.729 178.005 176.094 0.303 0.000 1.149 231 V CA 1.486 63.884 62.300 0.164 0.000 1.160 231 V CB -0.343 31.571 31.823 0.150 0.000 0.758 231 V HN 0.440 nan 8.190 nan 0.000 0.516 232 R N 0.191 120.802 120.500 0.185 0.000 2.317 232 R HA 0.118 4.458 4.340 0.000 0.000 0.208 232 R C 0.740 177.136 176.300 0.160 0.000 0.914 232 R CA -0.185 56.012 56.100 0.162 0.000 1.060 232 R CB -0.101 30.265 30.300 0.110 0.000 1.015 232 R HN 0.381 nan 8.270 nan 0.000 0.498 233 N N 1.678 120.474 118.700 0.159 0.000 2.400 233 N HA -0.073 4.667 4.740 0.000 0.000 0.267 233 N C 0.457 176.054 175.510 0.144 0.000 1.208 233 N CA 0.270 53.384 53.050 0.107 0.000 0.951 233 N CB 0.655 39.176 38.487 0.057 0.000 1.227 233 N HN 0.051 nan 8.380 nan 0.000 0.488 234 N N 2.001 120.760 118.700 0.099 0.000 2.223 234 N HA -0.107 4.633 4.740 0.000 0.000 0.185 234 N C 1.108 176.593 175.510 -0.042 0.000 1.016 234 N CA 1.314 54.411 53.050 0.079 0.000 0.863 234 N CB 0.241 38.740 38.487 0.020 0.000 0.983 234 N HN 0.370 nan 8.380 nan 0.000 0.429 235 S N -0.987 114.591 115.700 -0.202 0.000 2.382 235 S HA -0.063 4.407 4.470 0.000 0.000 0.228 235 S C 1.943 176.046 174.600 -0.828 0.000 1.027 235 S CA 0.988 58.826 58.200 -0.603 0.000 0.991 235 S CB -0.200 62.483 63.200 -0.861 0.000 0.823 235 S HN 0.194 nan 8.310 nan 0.000 0.469 236 V N -0.208 119.376 119.914 -0.549 0.000 2.453 236 V HA -0.113 4.007 4.120 0.000 0.000 0.247 236 V C 1.822 177.692 176.094 -0.373 0.000 1.048 236 V CA 1.201 63.199 62.300 -0.502 0.000 1.049 236 V CB -0.775 30.855 31.823 -0.322 0.000 0.672 236 V HN 0.568 nan 8.190 nan 0.000 0.457 237 W N 0.549 121.707 121.300 -0.236 0.000 2.402 237 W HA -0.136 4.524 4.660 0.000 0.000 0.286 237 W C 2.498 178.947 176.519 -0.117 0.000 1.221 237 W CA 1.606 58.826 57.345 -0.208 0.000 1.257 237 W CB -0.480 28.882 29.460 -0.163 0.000 1.120 237 W HN 0.297 nan 8.180 nan 0.000 0.551 238 N N 0.221 118.956 118.700 0.058 0.000 2.142 238 N HA -0.229 4.511 4.740 0.000 0.000 0.186 238 N C 1.718 177.288 175.510 0.101 0.000 1.023 238 N CA 1.690 54.779 53.050 0.064 0.000 0.852 238 N CB -0.376 38.058 38.487 -0.087 0.000 0.998 238 N HN 0.028 nan 8.380 nan 0.000 0.424 239 Q N 0.757 120.504 119.800 -0.087 0.000 2.124 239 Q HA -0.076 4.264 4.340 0.000 0.000 0.202 239 Q C 2.106 178.249 176.000 0.239 0.000 0.977 239 Q CA 1.418 57.268 55.803 0.077 0.000 0.850 239 Q CB -0.239 28.463 28.738 -0.059 0.000 0.901 239 Q HN 0.335 nan 8.270 nan 0.000 0.429 240 R N -0.952 119.597 120.500 0.082 0.000 2.083 240 R HA -0.216 4.124 4.340 0.000 0.000 0.237 240 R C 2.345 178.810 176.300 0.275 0.000 1.137 240 R CA 1.737 57.874 56.100 0.062 0.000 0.951 240 R CB -0.563 29.613 30.300 -0.207 0.000 0.851 240 R HN 0.519 nan 8.270 nan 0.000 0.434 241 H N -0.343 118.948 119.070 0.369 0.000 2.421 241 H HA -0.169 4.387 4.556 0.000 0.000 0.298 241 H C 1.783 177.347 175.328 0.393 0.000 1.087 241 H CA 1.698 58.063 56.048 0.527 0.000 1.330 241 H CB -0.165 29.919 29.762 0.535 0.000 1.388 241 H HN 0.263 nan 8.280 nan 0.000 0.526 242 F N 1.002 121.146 119.950 0.322 0.000 2.113 242 F HA -0.164 4.363 4.527 0.000 0.000 0.297 242 F C 2.295 178.241 175.800 0.243 0.000 1.103 242 F CA 1.360 59.528 58.000 0.279 0.000 1.248 242 F CB -0.792 38.368 39.000 0.267 0.000 0.999 242 F HN -0.050 nan 8.300 nan 0.000 0.475 243 V N 1.149 121.145 119.914 0.137 0.000 2.237 243 V HA -0.315 3.805 4.120 0.000 0.000 0.245 243 V C 2.527 178.502 176.094 -0.198 0.000 1.046 243 V CA 2.297 64.618 62.300 0.035 0.000 1.007 243 V CB -0.696 31.230 31.823 0.172 0.000 0.638 243 V HN 0.378 nan 8.190 nan 0.000 0.445 244 I N 1.180 121.651 120.570 -0.165 0.000 2.127 244 I HA -0.255 3.916 4.170 0.000 0.000 0.241 244 I C 2.636 178.478 176.117 -0.459 0.000 1.075 244 I CA 2.062 63.151 61.300 -0.353 0.000 1.334 244 I CB -0.582 37.151 38.000 -0.445 0.000 1.040 244 I HN 0.499 nan 8.210 nan 0.000 0.405 245 S N 0.268 115.749 115.700 -0.365 0.000 2.474 245 S HA -0.080 4.390 4.470 0.000 0.000 0.235 245 S C 1.511 175.918 174.600 -0.321 0.000 0.997 245 S CA 0.852 58.887 58.200 -0.275 0.000 0.949 245 S CB -0.375 62.708 63.200 -0.195 0.000 0.766 245 S HN 0.436 nan 8.310 nan 0.000 0.517 246 N N 1.145 119.541 118.700 -0.506 0.000 2.280 246 N HA 0.109 4.849 4.740 0.000 0.000 0.192 246 N C 1.206 176.158 175.510 -0.931 0.000 1.109 246 N CA 1.125 53.721 53.050 -0.757 0.000 0.855 246 N CB 0.730 38.503 38.487 -1.190 0.000 0.974 246 N HN 0.818 nan 8.380 nan 0.000 0.482 247 T N -2.692 111.445 114.554 -0.695 0.000 3.066 247 T HA -0.005 4.345 4.350 0.000 0.000 0.176 247 T C 1.949 176.423 174.700 -0.376 0.000 0.826 247 T CA 0.934 62.691 62.100 -0.573 0.000 1.280 247 T CB -0.734 67.857 68.868 -0.462 0.000 2.214 247 T HN 0.011 nan 8.240 nan 0.000 0.399 248 T N -0.339 114.021 114.554 -0.322 0.000 2.821 248 T HA 0.391 4.741 4.350 0.000 0.000 0.267 248 T C 1.524 176.069 174.700 -0.260 0.000 1.046 248 T CA 1.110 63.054 62.100 -0.259 0.000 1.139 248 T CB -1.405 67.319 68.868 -0.240 0.000 0.871 248 T HN 1.767 nan 8.240 nan 0.000 0.454 249 G N 0.256 108.851 108.800 -0.343 0.000 2.728 249 G HA2 -0.143 3.817 3.960 0.000 0.000 0.294 249 G HA3 -0.143 3.817 3.960 0.000 0.000 0.294 249 G C -0.213 174.475 174.900 -0.352 0.000 1.342 249 G CA -0.128 44.810 45.100 -0.270 0.000 0.866 249 G HN 0.369 nan 8.290 nan 0.000 0.534 250 Y N 0.438 120.688 120.300 -0.084 0.000 2.481 250 Y HA 0.262 4.812 4.550 0.000 0.000 0.247 250 Y C 2.760 178.644 175.900 -0.027 0.000 1.151 250 Y CA 0.966 59.033 58.100 -0.055 0.000 1.238 250 Y CB 0.643 39.072 38.460 -0.052 0.000 1.179 250 Y HN 0.749 nan 8.280 nan 0.000 0.524 251 S N -1.046 114.707 115.700 0.089 0.000 2.447 251 S HA -0.143 4.327 4.470 0.000 0.000 0.233 251 S C 0.667 175.291 174.600 0.040 0.000 1.006 251 S CA 0.720 58.958 58.200 0.063 0.000 0.957 251 S CB -0.302 62.918 63.200 0.033 0.000 0.773 251 S HN 0.315 nan 8.310 nan 0.000 0.507 252 D N 1.797 122.203 120.400 0.010 0.000 2.344 252 D HA 0.192 4.832 4.640 0.000 0.000 0.253 252 D C 1.119 177.433 176.300 0.023 0.000 1.255 252 D CA -0.276 53.723 54.000 -0.001 0.000 0.894 252 D CB 0.465 41.243 40.800 -0.036 0.000 1.067 252 D HN 0.159 nan 8.370 nan 0.000 0.492 253 R N 2.969 123.492 120.500 0.039 0.000 2.174 253 R HA -0.237 4.103 4.340 0.000 0.000 0.253 253 R C 1.774 178.100 176.300 0.043 0.000 1.165 253 R CA 1.579 57.714 56.100 0.058 0.000 0.984 253 R CB -0.225 30.111 30.300 0.059 0.000 0.873 253 R HN 0.514 nan 8.270 nan 0.000 0.456 254 A N 0.430 123.263 122.820 0.021 0.000 1.930 254 A HA -0.067 4.253 4.320 0.000 0.000 0.217 254 A C 2.333 179.921 177.584 0.006 0.000 1.175 254 A CA 1.117 53.161 52.037 0.011 0.000 0.627 254 A CB -0.180 18.818 19.000 -0.003 0.000 0.815 254 A HN 0.113 nan 8.150 nan 0.000 0.443 255 V N -0.372 119.536 119.914 -0.009 0.000 2.323 255 V HA -0.175 3.945 4.120 0.000 0.000 0.244 255 V C 2.432 178.548 176.094 0.036 0.000 1.041 255 V CA 1.680 63.961 62.300 -0.031 0.000 1.025 255 V CB -0.797 30.960 31.823 -0.110 0.000 0.656 255 V HN 0.552 nan 8.190 nan 0.000 0.451 256 L N 0.395 121.667 121.223 0.081 0.000 2.013 256 L HA -0.208 4.133 4.340 0.000 0.000 0.212 256 L C 2.434 179.351 176.870 0.078 0.000 1.073 256 L CA 2.189 57.108 54.840 0.133 0.000 0.753 256 L CB -0.733 41.391 42.059 0.108 0.000 0.890 256 L HN 0.402 nan 8.230 nan 0.000 0.432 257 E N -0.648 119.584 120.200 0.055 0.000 2.077 257 E HA -0.280 4.070 4.350 0.000 0.000 0.193 257 E C 2.410 179.043 176.600 0.056 0.000 0.989 257 E CA 1.072 57.497 56.400 0.042 0.000 0.800 257 E CB -0.130 29.593 29.700 0.040 0.000 0.746 257 E HN 0.475 nan 8.360 nan 0.000 0.452 258 R N 0.468 121.002 120.500 0.056 0.000 2.081 258 R HA -0.160 4.180 4.340 0.000 0.000 0.235 258 R C 1.973 178.349 176.300 0.126 0.000 1.131 258 R CA 1.497 57.636 56.100 0.065 0.000 0.960 258 R CB -0.002 30.311 30.300 0.022 0.000 0.856 258 R HN 0.087 nan 8.270 nan 0.000 0.436 259 E N 0.198 120.490 120.200 0.154 0.000 2.047 259 E HA -0.113 4.237 4.350 0.000 0.000 0.191 259 E C 2.126 178.904 176.600 0.296 0.000 0.987 259 E CA 1.091 57.663 56.400 0.287 0.000 0.799 259 E CB -0.278 29.655 29.700 0.388 0.000 0.752 259 E HN 0.192 nan 8.360 nan 0.000 0.449 260 V N 1.422 121.423 119.914 0.146 0.000 2.407 260 V HA -0.258 3.862 4.120 0.000 0.000 0.248 260 V C 2.528 178.652 176.094 0.050 0.000 1.055 260 V CA 1.813 64.144 62.300 0.052 0.000 1.049 260 V CB -0.434 31.358 31.823 -0.053 0.000 0.662 260 V HN 0.188 nan 8.190 nan 0.000 0.455 261 Q N -0.626 119.218 119.800 0.073 0.000 2.079 261 Q HA -0.220 4.120 4.340 0.000 0.000 0.200 261 Q C 2.049 178.103 176.000 0.090 0.000 0.974 261 Q CA 2.013 57.847 55.803 0.053 0.000 0.840 261 Q CB -0.632 28.140 28.738 0.058 0.000 0.898 261 Q HN 0.734 nan 8.270 nan 0.000 0.430 262 Y N 0.153 120.478 120.300 0.042 0.000 2.181 262 Y HA -0.211 4.339 4.550 0.000 0.000 0.288 262 Y C 2.018 177.971 175.900 0.089 0.000 1.146 262 Y CA 2.219 60.352 58.100 0.055 0.000 1.164 262 Y CB -0.446 38.057 38.460 0.072 0.000 0.982 262 Y HN 0.134 nan 8.280 nan 0.000 0.515 263 T N 1.247 115.921 114.554 0.201 0.000 2.737 263 T HA -0.172 4.178 4.350 0.000 0.000 0.265 263 T C 2.025 176.630 174.700 -0.158 0.000 1.038 263 T CA 1.746 63.913 62.100 0.111 0.000 1.144 263 T CB -0.591 68.409 68.868 0.221 0.000 0.866 263 T HN 0.314 nan 8.240 nan 0.000 0.434 264 L N 0.951 122.070 121.223 -0.174 0.000 2.079 264 L HA -0.122 4.218 4.340 0.000 0.000 0.210 264 L C 2.868 179.611 176.870 -0.212 0.000 1.081 264 L CA 1.092 55.780 54.840 -0.253 0.000 0.752 264 L CB -0.560 41.379 42.059 -0.199 0.000 0.896 264 L HN 0.191 nan 8.230 nan 0.000 0.433 265 E N -0.307 119.788 120.200 -0.174 0.000 2.077 265 E HA -0.190 4.160 4.350 0.000 0.000 0.193 265 E C 2.256 178.751 176.600 -0.175 0.000 0.989 265 E CA 1.159 57.461 56.400 -0.163 0.000 0.800 265 E CB -0.186 29.418 29.700 -0.160 0.000 0.746 265 E HN 0.420 nan 8.360 nan 0.000 0.452 266 M N 0.105 119.568 119.600 -0.229 0.000 2.200 266 M HA -0.019 4.461 4.480 0.000 0.000 0.265 266 M C 2.442 178.678 176.300 -0.106 0.000 1.066 266 M CA 0.857 56.068 55.300 -0.148 0.000 1.127 266 M CB -0.737 31.828 32.600 -0.059 0.000 1.379 266 M HN 0.069 nan 8.290 nan 0.000 0.420 267 I N 0.690 121.136 120.570 -0.208 0.000 2.252 267 I HA -0.273 3.897 4.170 0.000 0.000 0.245 267 I C 2.896 178.994 176.117 -0.032 0.000 1.102 267 I CA 1.707 62.868 61.300 -0.230 0.000 1.385 267 I CB -0.685 36.983 38.000 -0.553 0.000 1.064 267 I HN 0.326 nan 8.210 nan 0.000 0.414 268 K N 0.669 121.029 120.400 -0.067 0.000 2.147 268 K HA -0.154 4.166 4.320 0.000 0.000 0.205 268 K C 1.823 178.520 176.600 0.162 0.000 1.049 268 K CA 1.376 57.675 56.287 0.020 0.000 0.936 268 K CB -0.990 31.431 32.500 -0.132 0.000 0.722 268 K HN 0.160 nan 8.250 nan 0.000 0.446 269 L N -0.535 120.727 121.223 0.064 0.000 2.109 269 L HA 0.089 4.429 4.340 0.000 0.000 0.207 269 L C 0.524 177.448 176.870 0.090 0.000 1.086 269 L CA 1.055 55.936 54.840 0.067 0.000 0.760 269 L CB 0.552 42.624 42.059 0.021 0.000 0.910 269 L HN 0.161 nan 8.230 nan 0.000 0.437 270 V N 0.674 120.648 119.914 0.100 0.000 2.558 270 V HA 0.200 4.320 4.120 0.000 0.000 0.261 270 V C -1.607 174.594 176.094 0.179 0.000 0.958 270 V CA -0.760 61.617 62.300 0.128 0.000 0.852 270 V CB 1.315 33.205 31.823 0.110 0.000 1.067 270 V HN 0.031 nan 8.190 nan 0.000 0.468 271 P HA -0.175 nan 4.420 nan 0.000 0.218 271 P C 0.551 178.151 177.300 0.500 0.000 1.146 271 P CA 1.228 64.553 63.100 0.375 0.000 0.813 271 P CB 0.272 32.188 31.700 0.359 0.000 0.778 272 H N 0.133 119.391 119.070 0.315 0.000 2.726 272 H HA 0.408 4.964 4.556 0.000 0.000 0.244 272 H C -0.672 174.877 175.328 0.368 0.000 1.669 272 H CA -0.495 55.792 56.048 0.398 0.000 1.293 272 H CB -1.113 28.788 29.762 0.231 0.000 1.640 272 H HN -0.116 nan 8.280 nan 0.000 0.553 273 N N 2.045 120.852 118.700 0.178 0.000 2.581 273 N HA 0.031 4.772 4.740 0.000 0.000 0.279 273 N C 0.563 175.850 175.510 -0.370 0.000 1.124 273 N CA -0.433 52.578 53.050 -0.065 0.000 0.833 273 N CB 0.990 39.463 38.487 -0.023 0.000 1.338 273 N HN 0.570 nan 8.380 nan 0.000 0.533 274 E N 1.294 121.054 120.200 -0.733 0.000 2.085 274 E HA -0.169 4.181 4.350 0.000 0.000 0.194 274 E C 0.763 177.090 176.600 -0.455 0.000 0.994 274 E CA 1.336 57.199 56.400 -0.895 0.000 0.801 274 E CB 0.289 29.614 29.700 -0.625 0.000 0.743 274 E HN 0.629 nan 8.360 nan 0.000 0.453 275 S N 0.369 115.826 115.700 -0.406 0.000 2.359 275 S HA -0.233 4.237 4.470 0.000 0.000 0.223 275 S C 2.048 176.097 174.600 -0.918 0.000 1.039 275 S CA 1.241 59.133 58.200 -0.513 0.000 1.042 275 S CB -0.338 62.601 63.200 -0.434 0.000 0.915 275 S HN 0.478 nan 8.310 nan 0.000 0.439 276 A N 0.472 122.619 122.820 -1.122 0.000 1.877 276 A HA -0.129 4.191 4.320 0.000 0.000 0.216 276 A C 1.880 179.037 177.584 -0.711 0.000 1.186 276 A CA 1.450 52.678 52.037 -1.347 0.000 0.620 276 A CB -1.106 17.338 19.000 -0.927 0.000 0.822 276 A HN 0.677 nan 8.150 nan 0.000 0.443 277 W N 0.345 121.399 121.300 -0.411 0.000 2.363 277 W HA -0.112 4.548 4.660 0.000 0.000 0.296 277 W C 2.110 178.567 176.519 -0.105 0.000 1.212 277 W CA 1.083 58.325 57.345 -0.171 0.000 1.260 277 W CB -0.277 29.102 29.460 -0.136 0.000 1.131 277 W HN 0.319 nan 8.180 nan 0.000 0.530 278 N N -0.838 117.859 118.700 -0.006 0.000 2.188 278 N HA -0.219 4.521 4.740 0.000 0.000 0.184 278 N C 1.371 176.876 175.510 -0.009 0.000 1.018 278 N CA 1.342 54.382 53.050 -0.018 0.000 0.858 278 N CB -1.031 37.412 38.487 -0.074 0.000 0.989 278 N HN 0.225 nan 8.380 nan 0.000 0.426 279 Y N 1.300 121.491 120.300 -0.181 0.000 2.163 279 Y HA -0.102 4.448 4.550 0.000 0.000 0.288 279 Y C 2.232 178.117 175.900 -0.026 0.000 1.136 279 Y CA 0.962 59.018 58.100 -0.073 0.000 1.147 279 Y CB -0.614 37.829 38.460 -0.028 0.000 0.987 279 Y HN -0.024 nan 8.280 nan 0.000 0.509 280 L N 1.256 122.474 121.223 -0.008 0.000 2.013 280 L HA -0.228 4.112 4.340 0.000 0.000 0.212 280 L C 2.452 179.364 176.870 0.069 0.000 1.073 280 L CA 2.427 57.263 54.840 -0.008 0.000 0.753 280 L CB -0.977 41.080 42.059 -0.005 0.000 0.890 280 L HN 0.293 nan 8.230 nan 0.000 0.432 281 K N -1.096 119.405 120.400 0.168 0.000 2.097 281 K HA -0.098 4.222 4.320 0.000 0.000 0.205 281 K C 2.004 178.530 176.600 -0.123 0.000 1.050 281 K CA 1.177 57.453 56.287 -0.018 0.000 0.938 281 K CB -0.566 31.835 32.500 -0.165 0.000 0.718 281 K HN 0.496 nan 8.250 nan 0.000 0.442 282 G N 2.238 110.947 108.800 -0.152 0.000 2.446 282 G HA2 -0.251 3.709 3.960 0.000 0.000 0.217 282 G HA3 -0.251 3.709 3.960 0.000 0.000 0.217 282 G C 1.465 176.202 174.900 -0.273 0.000 1.168 282 G CA 1.200 46.175 45.100 -0.210 0.000 0.771 282 G HN 0.545 nan 8.290 nan 0.000 0.551 283 I N -2.223 118.100 120.570 -0.412 0.000 3.291 283 I HA 0.290 4.460 4.170 0.000 0.000 0.279 283 I C 1.800 177.735 176.117 -0.304 0.000 1.294 283 I CA 0.668 61.654 61.300 -0.523 0.000 1.428 283 I CB -0.018 37.482 38.000 -0.833 0.000 1.070 283 I HN 0.117 nan 8.210 nan 0.000 0.478 284 L N 0.533 121.643 121.223 -0.189 0.000 2.685 284 L HA 0.081 4.421 4.340 0.000 0.000 0.235 284 L C 2.644 179.506 176.870 -0.013 0.000 1.070 284 L CA 0.343 55.127 54.840 -0.094 0.000 0.888 284 L CB -0.292 41.711 42.059 -0.094 0.000 1.203 284 L HN 0.250 nan 8.230 nan 0.000 0.499 285 Q N 0.424 120.187 119.800 -0.062 0.000 2.173 285 Q HA -0.266 4.074 4.340 0.000 0.000 0.208 285 Q C 0.824 176.818 176.000 -0.011 0.000 0.989 285 Q CA 2.211 57.983 55.803 -0.051 0.000 0.872 285 Q CB -0.318 28.367 28.738 -0.088 0.000 0.909 285 Q HN 0.379 nan 8.270 nan 0.000 0.420 286 D N 0.323 120.717 120.400 -0.010 0.000 2.289 286 D HA -0.037 4.603 4.640 0.000 0.000 0.207 286 D C 1.895 178.217 176.300 0.038 0.000 0.966 286 D CA 0.565 54.571 54.000 0.009 0.000 0.868 286 D CB 0.033 40.834 40.800 0.003 0.000 0.943 286 D HN 0.381 nan 8.370 nan 0.000 0.514 287 R N 0.479 121.022 120.500 0.072 0.000 2.153 287 R HA 0.180 4.520 4.340 0.000 0.000 0.218 287 R C 0.969 177.334 176.300 0.108 0.000 1.072 287 R CA 0.750 56.921 56.100 0.117 0.000 0.990 287 R CB -0.139 30.301 30.300 0.234 0.000 0.889 287 R HN 0.065 nan 8.270 nan 0.000 0.452 288 G N 1.569 110.441 108.800 0.121 0.000 2.992 288 G HA2 -0.117 3.843 3.960 0.000 0.000 0.677 288 G HA3 -0.117 3.843 3.960 0.000 0.000 0.677 288 G C 0.327 175.324 174.900 0.161 0.000 1.191 288 G CA -0.550 44.601 45.100 0.085 0.000 1.178 288 G HN 0.110 nan 8.290 nan 0.000 0.506 289 L N 1.284 122.599 121.223 0.153 0.000 2.129 289 L HA -0.186 4.155 4.340 0.000 0.000 0.212 289 L C 3.031 180.027 176.870 0.210 0.000 1.087 289 L CA 2.252 57.225 54.840 0.221 0.000 0.757 289 L CB -0.446 41.673 42.059 0.100 0.000 0.896 289 L HN 0.858 nan 8.230 nan 0.000 0.434 290 S N -0.662 115.097 115.700 0.098 0.000 2.555 290 S HA -0.097 4.373 4.470 0.000 0.000 0.230 290 S C 1.783 176.380 174.600 -0.005 0.000 0.978 290 S CA 0.319 58.553 58.200 0.057 0.000 0.934 290 S CB -0.250 62.969 63.200 0.031 0.000 0.766 290 S HN 0.416 nan 8.310 nan 0.000 0.533 291 R N -0.192 120.247 120.500 -0.102 0.000 2.310 291 R HA 0.198 4.538 4.340 0.000 0.000 0.202 291 R C -0.700 175.278 176.300 -0.537 0.000 0.933 291 R CA 0.209 56.109 56.100 -0.333 0.000 1.054 291 R CB 0.046 30.069 30.300 -0.462 0.000 0.985 291 R HN 0.501 nan 8.270 nan 0.000 0.489 292 Y N 0.367 120.687 120.300 0.033 0.000 2.837 292 Y HA 0.240 4.790 4.550 0.000 0.000 0.356 292 Y C -1.567 174.350 175.900 0.028 0.000 1.035 292 Y CA -2.736 55.383 58.100 0.031 0.000 1.165 292 Y CB 0.906 39.389 38.460 0.039 0.000 1.147 292 Y HN -0.034 nan 8.280 nan 0.000 0.628 293 P HA -0.213 nan 4.420 nan 0.000 0.216 293 P C 0.674 178.018 177.300 0.074 0.000 1.153 293 P CA 1.614 64.757 63.100 0.072 0.000 0.858 293 P CB 0.574 32.297 31.700 0.039 0.000 0.789 294 N N -0.275 118.473 118.700 0.079 0.000 2.309 294 N HA -0.097 4.643 4.740 0.000 0.000 0.182 294 N C 1.834 177.369 175.510 0.041 0.000 1.018 294 N CA 0.490 53.572 53.050 0.054 0.000 0.876 294 N CB -1.027 37.489 38.487 0.049 0.000 0.972 294 N HN 0.144 nan 8.380 nan 0.000 0.434 295 L N 0.859 122.122 121.223 0.066 0.000 2.017 295 L HA -0.042 4.298 4.340 0.000 0.000 0.208 295 L C 2.024 178.894 176.870 -0.001 0.000 1.073 295 L CA 1.161 56.012 54.840 0.019 0.000 0.745 295 L CB -0.869 41.221 42.059 0.051 0.000 0.894 295 L HN 0.066 nan 8.230 nan 0.000 0.432 296 L N 0.166 121.411 121.223 0.038 0.000 2.012 296 L HA -0.243 4.097 4.340 0.000 0.000 0.210 296 L C 2.231 179.105 176.870 0.006 0.000 1.073 296 L CA 1.932 56.781 54.840 0.015 0.000 0.748 296 L CB -1.279 40.802 42.059 0.037 0.000 0.891 296 L HN 0.415 nan 8.230 nan 0.000 0.431 297 N N -0.518 118.194 118.700 0.020 0.000 2.188 297 N HA -0.173 4.567 4.740 0.000 0.000 0.184 297 N C 1.802 177.312 175.510 0.000 0.000 1.018 297 N CA 1.453 54.514 53.050 0.017 0.000 0.858 297 N CB -0.217 38.283 38.487 0.022 0.000 0.989 297 N HN 0.607 nan 8.380 nan 0.000 0.426 298 Q N 0.501 120.292 119.800 -0.014 0.000 2.124 298 Q HA 0.006 4.346 4.340 0.000 0.000 0.202 298 Q C 2.180 178.155 176.000 -0.040 0.000 0.977 298 Q CA 0.770 56.553 55.803 -0.033 0.000 0.850 298 Q CB -0.020 28.689 28.738 -0.049 0.000 0.901 298 Q HN 0.362 nan 8.270 nan 0.000 0.429 299 L N 0.134 121.330 121.223 -0.046 0.000 2.072 299 L HA -0.161 4.179 4.340 0.000 0.000 0.205 299 L C 2.239 179.108 176.870 -0.002 0.000 1.079 299 L CA 0.775 55.596 54.840 -0.031 0.000 0.752 299 L CB -0.342 41.674 42.059 -0.072 0.000 0.906 299 L HN 0.248 nan 8.230 nan 0.000 0.436 300 L N -0.276 120.945 121.223 -0.003 0.000 2.187 300 L HA -0.247 4.093 4.340 0.000 0.000 0.213 300 L C 1.810 178.691 176.870 0.019 0.000 1.100 300 L CA 0.968 55.817 54.840 0.015 0.000 0.765 300 L CB -0.520 41.557 42.059 0.029 0.000 0.904 300 L HN 0.323 nan 8.230 nan 0.000 0.437 301 D N -0.442 119.964 120.400 0.011 0.000 2.347 301 D HA -0.020 4.620 4.640 0.000 0.000 0.213 301 D C 2.220 178.533 176.300 0.021 0.000 0.985 301 D CA 0.722 54.729 54.000 0.013 0.000 0.879 301 D CB 0.306 41.106 40.800 0.000 0.000 0.919 301 D HN 0.350 nan 8.370 nan 0.000 0.526 302 L N 0.165 121.403 121.223 0.025 0.000 2.307 302 L HA -0.004 4.337 4.340 0.000 0.000 0.211 302 L C 2.432 179.367 176.870 0.108 0.000 1.099 302 L CA 0.292 55.166 54.840 0.056 0.000 0.816 302 L CB -0.094 41.997 42.059 0.053 0.000 0.952 302 L HN -0.091 nan 8.230 nan 0.000 0.455 303 Q N 0.372 120.212 119.800 0.066 0.000 2.096 303 Q HA -0.250 4.090 4.340 0.000 0.000 0.208 303 Q C -0.322 175.710 176.000 0.052 0.000 0.993 303 Q CA 2.225 58.057 55.803 0.048 0.000 0.862 303 Q CB -1.032 27.719 28.738 0.022 0.000 0.915 303 Q HN 0.385 nan 8.270 nan 0.000 0.416 304 P HA -0.225 nan 4.420 nan 0.000 0.216 304 P C 1.380 178.712 177.300 0.052 0.000 1.167 304 P CA 2.471 65.599 63.100 0.046 0.000 0.914 304 P CB -0.060 31.669 31.700 0.049 0.000 0.793 305 S N -2.697 113.061 115.700 0.097 0.000 2.559 305 S HA -0.011 4.459 4.470 0.000 0.000 0.212 305 S C 1.413 176.037 174.600 0.040 0.000 0.994 305 S CA 0.083 58.320 58.200 0.061 0.000 0.903 305 S CB -1.528 61.719 63.200 0.077 0.000 0.861 305 S HN 0.117 nan 8.310 nan 0.000 0.601 306 H N 2.346 121.446 119.070 0.050 0.000 2.898 306 H HA 0.496 5.052 4.556 0.000 0.000 0.291 306 H C 0.625 176.013 175.328 0.100 0.000 1.101 306 H CA 0.195 56.294 56.048 0.084 0.000 1.210 306 H CB -0.863 28.959 29.762 0.099 0.000 1.278 306 H HN 0.335 nan 8.280 nan 0.000 0.640 307 S N 0.858 116.635 115.700 0.129 0.000 2.589 307 S HA 0.432 4.902 4.470 0.000 0.000 0.265 307 S C 0.270 174.901 174.600 0.050 0.000 1.342 307 S CA 0.091 58.330 58.200 0.065 0.000 1.005 307 S CB 0.354 63.560 63.200 0.010 0.000 0.909 307 S HN 0.612 nan 8.310 nan 0.000 0.555 308 S N 1.490 117.166 115.700 -0.039 0.000 2.622 308 S HA 0.374 4.844 4.470 0.000 0.000 0.275 308 S C -2.704 171.728 174.600 -0.281 0.000 1.112 308 S CA -0.840 57.307 58.200 -0.088 0.000 0.837 308 S CB 1.067 64.287 63.200 0.033 0.000 1.082 308 S HN 0.458 nan 8.310 nan 0.000 0.456 309 P HA -0.122 nan 4.420 nan 0.000 0.218 309 P C 1.090 178.108 177.300 -0.470 0.000 1.148 309 P CA 1.348 64.191 63.100 -0.428 0.000 0.822 309 P CB -0.316 31.142 31.700 -0.403 0.000 0.784 310 Y N -0.150 119.900 120.300 -0.417 0.000 2.181 310 Y HA -0.137 4.413 4.550 0.000 0.000 0.288 310 Y C 2.861 178.156 175.900 -1.007 0.000 1.146 310 Y CA 0.293 57.977 58.100 -0.693 0.000 1.164 310 Y CB -1.044 36.793 38.460 -1.038 0.000 0.982 310 Y HN -0.135 nan 8.280 nan 0.000 0.515 311 L N -0.104 120.495 121.223 -1.039 0.000 2.027 311 L HA -0.217 4.123 4.340 0.000 0.000 0.206 311 L C 2.084 178.729 176.870 -0.375 0.000 1.074 311 L CA 1.106 55.394 54.840 -0.921 0.000 0.745 311 L CB -0.314 41.458 42.059 -0.478 0.000 0.898 311 L HN 0.209 nan 8.230 nan 0.000 0.433 312 I N 0.538 120.919 120.570 -0.314 0.000 2.226 312 I HA -0.258 3.912 4.170 0.000 0.000 0.245 312 I C 2.896 178.871 176.117 -0.237 0.000 1.100 312 I CA 1.529 62.682 61.300 -0.243 0.000 1.374 312 I CB -1.992 35.834 38.000 -0.290 0.000 1.057 312 I HN 0.321 nan 8.210 nan 0.000 0.413 313 A N 0.692 123.356 122.820 -0.261 0.000 1.902 313 A HA -0.252 4.068 4.320 0.000 0.000 0.217 313 A C 2.378 179.939 177.584 -0.037 0.000 1.181 313 A CA 1.418 53.361 52.037 -0.156 0.000 0.623 313 A CB -1.182 17.833 19.000 0.025 0.000 0.818 313 A HN 0.367 nan 8.150 nan 0.000 0.443 314 F N 0.433 120.282 119.950 -0.169 0.000 2.095 314 F HA -0.217 4.310 4.527 0.000 0.000 0.298 314 F C 2.063 177.790 175.800 -0.122 0.000 1.104 314 F CA 1.850 59.801 58.000 -0.083 0.000 1.232 314 F CB -0.160 38.820 39.000 -0.033 0.000 0.987 314 F HN 0.156 nan 8.300 nan 0.000 0.475 315 L N -0.664 120.621 121.223 0.105 0.000 2.042 315 L HA -0.277 4.063 4.340 0.000 0.000 0.210 315 L C 2.295 178.996 176.870 -0.283 0.000 1.076 315 L CA 1.130 55.872 54.840 -0.164 0.000 0.749 315 L CB -0.953 40.987 42.059 -0.199 0.000 0.893 315 L HN 0.029 nan 8.230 nan 0.000 0.432 316 V N -0.265 119.595 119.914 -0.089 0.000 2.332 316 V HA -0.313 3.807 4.120 0.000 0.000 0.248 316 V C 2.136 178.244 176.094 0.023 0.000 1.055 316 V CA 2.000 64.319 62.300 0.032 0.000 1.038 316 V CB -0.592 31.236 31.823 0.008 0.000 0.651 316 V HN 0.450 nan 8.190 nan 0.000 0.450 317 D N -0.064 120.314 120.400 -0.037 0.000 2.144 317 D HA -0.111 4.529 4.640 0.000 0.000 0.199 317 D C 2.092 178.353 176.300 -0.065 0.000 0.984 317 D CA 1.288 55.248 54.000 -0.068 0.000 0.834 317 D CB -0.174 40.508 40.800 -0.197 0.000 0.955 317 D HN 0.408 nan 8.370 nan 0.000 0.465 318 I N -0.007 120.510 120.570 -0.088 0.000 2.179 318 I HA -0.297 3.873 4.170 0.000 0.000 0.242 318 I C 2.252 178.362 176.117 -0.013 0.000 1.088 318 I CA 1.088 62.357 61.300 -0.051 0.000 1.357 318 I CB -0.372 37.582 38.000 -0.076 0.000 1.051 318 I HN 0.057 nan 8.210 nan 0.000 0.409 319 Y N 0.622 120.937 120.300 0.024 0.000 2.165 319 Y HA -0.302 4.248 4.550 0.000 0.000 0.286 319 Y C 2.727 178.599 175.900 -0.047 0.000 1.155 319 Y CA 1.239 59.331 58.100 -0.013 0.000 1.164 319 Y CB -0.219 38.230 38.460 -0.019 0.000 0.978 319 Y HN 0.233 nan 8.280 nan 0.000 0.513 320 E N 0.400 120.672 120.200 0.121 0.000 2.110 320 E HA -0.259 4.091 4.350 0.000 0.000 0.193 320 E C 1.683 178.290 176.600 0.011 0.000 0.988 320 E CA 1.312 57.738 56.400 0.044 0.000 0.804 320 E CB -0.087 29.651 29.700 0.063 0.000 0.745 320 E HN 0.341 nan 8.360 nan 0.000 0.458 321 D N -0.024 120.390 120.400 0.023 0.000 2.144 321 D HA -0.148 4.492 4.640 0.000 0.000 0.200 321 D C 1.985 178.291 176.300 0.009 0.000 0.978 321 D CA 1.071 55.081 54.000 0.017 0.000 0.833 321 D CB -0.008 40.805 40.800 0.022 0.000 0.961 321 D HN 0.230 nan 8.370 nan 0.000 0.470 322 M N -0.402 119.212 119.600 0.023 0.000 2.067 322 M HA -0.137 4.343 4.480 0.000 0.000 0.260 322 M C 2.397 178.669 176.300 -0.047 0.000 1.069 322 M CA 1.101 56.409 55.300 0.013 0.000 1.117 322 M CB -0.304 32.333 32.600 0.062 0.000 1.334 322 M HN 0.062 nan 8.290 nan 0.000 0.407 323 L N -0.412 120.738 121.223 -0.121 0.000 2.081 323 L HA -0.239 4.101 4.340 0.000 0.000 0.212 323 L C 2.296 179.044 176.870 -0.204 0.000 1.080 323 L CA 1.249 55.908 54.840 -0.301 0.000 0.754 323 L CB -0.731 40.897 42.059 -0.718 0.000 0.893 323 L HN 0.296 nan 8.230 nan 0.000 0.433 324 E N 0.280 120.430 120.200 -0.084 0.000 2.153 324 E HA -0.114 4.236 4.350 0.000 0.000 0.194 324 E C 0.859 177.471 176.600 0.020 0.000 0.988 324 E CA 0.714 57.134 56.400 0.033 0.000 0.811 324 E CB 0.101 29.829 29.700 0.046 0.000 0.746 324 E HN 0.354 nan 8.360 nan 0.000 0.466 325 N N 0.864 119.562 118.700 -0.003 0.000 2.714 325 N HA 0.028 4.768 4.740 0.000 0.000 0.298 325 N C -0.618 174.888 175.510 -0.006 0.000 1.298 325 N CA 0.692 53.741 53.050 -0.001 0.000 1.007 325 N CB 0.456 38.940 38.487 -0.004 0.000 1.318 325 N HN 0.198 nan 8.380 nan 0.000 0.516 326 Q N -0.446 119.352 119.800 -0.004 0.000 2.383 326 Q HA -0.218 4.122 4.340 0.000 0.000 0.370 326 Q C 0.943 176.936 176.000 -0.012 0.000 1.315 326 Q CA 1.151 56.951 55.803 -0.005 0.000 1.158 326 Q CB -2.871 25.870 28.738 0.005 0.000 1.352 326 Q HN 0.723 nan 8.270 nan 0.000 0.346 327 C N -0.573 118.714 119.300 -0.021 0.000 2.705 327 C HA 0.762 5.222 4.460 0.000 0.000 0.311 327 C C 0.196 175.176 174.990 -0.017 0.000 1.576 327 C CA -0.590 58.419 59.018 -0.016 0.000 2.161 327 C CB 0.996 28.729 27.740 -0.012 0.000 2.032 327 C HN 0.728 nan 8.230 nan 0.000 0.616 328 D N 1.570 121.963 120.400 -0.012 0.000 2.225 328 D HA 0.306 4.946 4.640 0.000 0.000 0.248 328 D C -0.040 176.247 176.300 -0.021 0.000 1.096 328 D CA 0.582 54.574 54.000 -0.014 0.000 0.863 328 D CB 0.252 41.047 40.800 -0.008 0.000 1.156 328 D HN 0.647 nan 8.370 nan 0.000 0.450 329 N N 1.795 120.480 118.700 -0.025 0.000 2.862 329 N HA -0.190 4.550 4.740 0.000 0.000 0.246 329 N C 1.028 176.509 175.510 -0.048 0.000 1.111 329 N CA 0.405 53.435 53.050 -0.034 0.000 0.688 329 N CB -0.862 37.603 38.487 -0.037 0.000 1.018 329 N HN 0.527 nan 8.380 nan 0.000 0.556 330 K N 1.121 121.495 120.400 -0.042 0.000 2.032 330 K HA -0.260 4.060 4.320 0.000 0.000 0.218 330 K C 1.651 178.214 176.600 -0.061 0.000 1.054 330 K CA 2.302 58.555 56.287 -0.056 0.000 0.941 330 K CB -0.072 32.407 32.500 -0.033 0.000 0.720 330 K HN 0.231 nan 8.250 nan 0.000 0.449 331 E N 0.485 120.660 120.200 -0.041 0.000 2.265 331 E HA -0.181 4.169 4.350 0.000 0.000 0.196 331 E C 1.351 177.913 176.600 -0.063 0.000 0.996 331 E CA 1.690 58.066 56.400 -0.040 0.000 0.832 331 E CB -0.131 29.554 29.700 -0.025 0.000 0.756 331 E HN 0.416 nan 8.360 nan 0.000 0.491 332 D N -1.087 119.268 120.400 -0.074 0.000 2.183 332 D HA -0.061 4.579 4.640 0.000 0.000 0.205 332 D C 1.667 177.873 176.300 -0.156 0.000 0.962 332 D CA 0.655 54.598 54.000 -0.095 0.000 0.849 332 D CB 0.080 40.834 40.800 -0.077 0.000 0.978 332 D HN 0.126 nan 8.370 nan 0.000 0.488 333 I N 0.728 121.196 120.570 -0.170 0.000 2.252 333 I HA -0.157 4.013 4.170 0.000 0.000 0.245 333 I C 2.329 178.272 176.117 -0.290 0.000 1.102 333 I CA 0.614 61.749 61.300 -0.276 0.000 1.385 333 I CB -1.066 36.830 38.000 -0.173 0.000 1.064 333 I HN 0.218 nan 8.210 nan 0.000 0.414 334 L N 1.614 122.736 121.223 -0.168 0.000 2.043 334 L HA -0.228 4.112 4.340 0.000 0.000 0.212 334 L C 2.109 178.910 176.870 -0.115 0.000 1.075 334 L CA 1.934 56.708 54.840 -0.111 0.000 0.752 334 L CB -0.942 41.088 42.059 -0.048 0.000 0.891 334 L HN 0.251 nan 8.230 nan 0.000 0.432 335 N N -0.197 118.426 118.700 -0.127 0.000 2.244 335 N HA -0.157 4.583 4.740 0.000 0.000 0.183 335 N C 1.722 177.143 175.510 -0.149 0.000 1.016 335 N CA 1.279 54.263 53.050 -0.110 0.000 0.866 335 N CB -0.098 38.334 38.487 -0.092 0.000 0.980 335 N HN 0.509 nan 8.380 nan 0.000 0.430 336 K N 0.895 121.136 120.400 -0.265 0.000 2.097 336 K HA 0.019 4.340 4.320 0.000 0.000 0.205 336 K C 2.102 178.566 176.600 -0.227 0.000 1.050 336 K CA 1.059 57.142 56.287 -0.340 0.000 0.938 336 K CB -0.008 32.050 32.500 -0.737 0.000 0.718 336 K HN 0.088 nan 8.250 nan 0.000 0.442 337 A N 1.648 124.343 122.820 -0.209 0.000 1.841 337 A HA -0.109 4.211 4.320 0.000 0.000 0.214 337 A C 2.148 179.732 177.584 0.000 0.000 1.195 337 A CA 1.125 53.178 52.037 0.026 0.000 0.611 337 A CB -0.773 18.256 19.000 0.050 0.000 0.835 337 A HN 0.132 nan 8.150 nan 0.000 0.443 338 L N -0.520 120.686 121.223 -0.028 0.000 2.043 338 L HA -0.244 4.096 4.340 0.000 0.000 0.212 338 L C 3.130 179.983 176.870 -0.030 0.000 1.075 338 L CA 1.896 56.723 54.840 -0.021 0.000 0.752 338 L CB -1.103 40.941 42.059 -0.024 0.000 0.891 338 L HN 0.643 nan 8.230 nan 0.000 0.432 339 E N 0.658 120.832 120.200 -0.042 0.000 2.110 339 E HA -0.186 4.164 4.350 0.000 0.000 0.193 339 E C 2.063 178.635 176.600 -0.046 0.000 0.988 339 E CA 1.541 57.916 56.400 -0.041 0.000 0.804 339 E CB -0.775 28.897 29.700 -0.046 0.000 0.745 339 E HN 0.541 nan 8.360 nan 0.000 0.458 340 L N -0.465 120.733 121.223 -0.041 0.000 2.109 340 L HA -0.103 4.237 4.340 0.000 0.000 0.207 340 L C 2.817 179.588 176.870 -0.166 0.000 1.086 340 L CA 0.887 55.680 54.840 -0.080 0.000 0.760 340 L CB -0.274 41.769 42.059 -0.027 0.000 0.910 340 L HN 0.447 nan 8.230 nan 0.000 0.437 341 C N -0.099 119.131 119.300 -0.118 0.000 2.432 341 C HA -0.168 4.292 4.460 0.000 0.000 0.277 341 C C 2.772 177.711 174.990 -0.085 0.000 1.249 341 C CA 0.970 59.917 59.018 -0.118 0.000 1.725 341 C CB -0.490 27.262 27.740 0.020 0.000 2.028 341 C HN 0.499 nan 8.230 nan 0.000 0.477 342 E N 0.958 121.131 120.200 -0.045 0.000 2.153 342 E HA -0.098 4.252 4.350 0.000 0.000 0.194 342 E C 1.815 178.384 176.600 -0.051 0.000 0.988 342 E CA 1.158 57.545 56.400 -0.021 0.000 0.811 342 E CB -0.396 29.295 29.700 -0.014 0.000 0.746 342 E HN 0.616 nan 8.360 nan 0.000 0.466 343 I N -0.101 120.415 120.570 -0.091 0.000 2.315 343 I HA -0.256 3.914 4.170 0.000 0.000 0.248 343 I C 2.162 178.193 176.117 -0.143 0.000 1.117 343 I CA 0.729 61.969 61.300 -0.101 0.000 1.404 343 I CB -0.194 37.741 38.000 -0.110 0.000 1.071 343 I HN 0.149 nan 8.210 nan 0.000 0.419 344 L N 0.385 121.454 121.223 -0.257 0.000 2.056 344 L HA -0.172 4.168 4.340 0.000 0.000 0.207 344 L C 2.835 179.632 176.870 -0.120 0.000 1.078 344 L CA 1.369 55.975 54.840 -0.390 0.000 0.749 344 L CB -0.602 40.810 42.059 -1.079 0.000 0.901 344 L HN 0.220 nan 8.230 nan 0.000 0.433 345 A N -0.293 122.530 122.820 0.005 0.000 1.873 345 A HA -0.179 4.141 4.320 0.000 0.000 0.215 345 A C 2.483 180.115 177.584 0.080 0.000 1.186 345 A CA 1.783 53.913 52.037 0.156 0.000 0.616 345 A CB -0.393 18.710 19.000 0.172 0.000 0.823 345 A HN 0.203 nan 8.150 nan 0.000 0.442 346 K N -1.080 119.337 120.400 0.028 0.000 2.167 346 K HA -0.001 4.319 4.320 0.000 0.000 0.203 346 K C 1.849 178.451 176.600 0.003 0.000 1.052 346 K CA 1.547 57.844 56.287 0.016 0.000 0.956 346 K CB -0.003 32.498 32.500 0.003 0.000 0.735 346 K HN 0.960 nan 8.250 nan 0.000 0.451 347 E N -2.356 117.835 120.200 -0.016 0.000 2.608 347 E HA 0.208 4.558 4.350 0.000 0.000 0.204 347 E C 1.443 178.021 176.600 -0.037 0.000 0.884 347 E CA -0.368 56.018 56.400 -0.023 0.000 1.533 347 E CB -0.370 29.312 29.700 -0.029 0.000 1.559 347 E HN 0.171 nan 8.360 nan 0.000 0.864 348 K N 0.393 120.754 120.400 -0.065 0.000 2.242 348 K HA 0.230 4.550 4.320 0.000 0.000 0.200 348 K C 0.236 176.798 176.600 -0.062 0.000 1.050 348 K CA 1.298 57.532 56.287 -0.088 0.000 0.981 348 K CB 0.270 32.682 32.500 -0.148 0.000 0.795 348 K HN 0.318 nan 8.250 nan 0.000 0.477 349 D N 0.315 120.709 120.400 -0.010 0.000 2.945 349 D HA 0.018 4.658 4.640 0.000 0.000 0.340 349 D C 0.735 177.145 176.300 0.184 0.000 1.240 349 D CA 0.076 54.139 54.000 0.104 0.000 0.749 349 D CB 0.275 41.208 40.800 0.222 0.000 1.217 349 D HN 0.057 nan 8.370 nan 0.000 0.514 350 T N -1.666 112.951 114.554 0.105 0.000 2.849 350 T HA -0.194 4.157 4.350 0.000 0.000 0.270 350 T C 2.045 176.812 174.700 0.112 0.000 1.066 350 T CA 0.633 62.797 62.100 0.107 0.000 1.130 350 T CB -0.288 68.614 68.868 0.058 0.000 0.864 350 T HN 0.417 nan 8.240 nan 0.000 0.481 351 I N 0.242 120.870 120.570 0.097 0.000 2.567 351 I HA -0.021 4.149 4.170 0.000 0.000 0.257 351 I C 2.194 178.356 176.117 0.076 0.000 1.184 351 I CA 0.995 62.338 61.300 0.071 0.000 1.451 351 I CB -0.021 38.011 38.000 0.052 0.000 1.089 351 I HN 0.147 nan 8.210 nan 0.000 0.441 352 R N 0.019 120.602 120.500 0.138 0.000 2.552 352 R HA 0.055 4.395 4.340 0.000 0.000 0.314 352 R C 1.710 178.132 176.300 0.203 0.000 1.041 352 R CA -0.168 55.996 56.100 0.106 0.000 1.076 352 R CB 0.217 30.528 30.300 0.019 0.000 1.290 352 R HN 0.201 nan 8.270 nan 0.000 0.563 353 K N 1.734 122.259 120.400 0.208 0.000 2.052 353 K HA -0.270 4.051 4.320 0.000 0.000 0.215 353 K C 1.032 177.737 176.600 0.174 0.000 1.053 353 K CA 2.059 58.468 56.287 0.203 0.000 0.934 353 K CB 0.141 32.714 32.500 0.122 0.000 0.717 353 K HN 0.246 nan 8.250 nan 0.000 0.450 354 E N -1.080 119.190 120.200 0.116 0.000 2.204 354 E HA -0.202 4.149 4.350 0.000 0.000 0.194 354 E C 1.865 178.533 176.600 0.113 0.000 0.989 354 E CA 1.006 57.462 56.400 0.094 0.000 0.824 354 E CB -0.157 29.573 29.700 0.050 0.000 0.756 354 E HN 0.441 nan 8.360 nan 0.000 0.477 355 Y N -0.091 120.180 120.300 -0.048 0.000 2.184 355 Y HA -0.190 4.360 4.550 0.000 0.000 0.290 355 Y C 1.577 177.448 175.900 -0.048 0.000 1.129 355 Y CA 1.407 59.436 58.100 -0.118 0.000 1.144 355 Y CB -0.457 37.782 38.460 -0.367 0.000 0.995 355 Y HN 0.028 nan 8.280 nan 0.000 0.513 356 W N 0.768 122.070 121.300 0.002 0.000 2.363 356 W HA -0.126 4.534 4.660 0.000 0.000 0.296 356 W C 2.449 178.907 176.519 -0.102 0.000 1.212 356 W CA 0.953 58.231 57.345 -0.112 0.000 1.260 356 W CB -0.149 29.317 29.460 0.010 0.000 1.131 356 W HN -0.142 nan 8.180 nan 0.000 0.530 357 R N -0.539 120.069 120.500 0.180 0.000 2.115 357 R HA -0.190 4.151 4.340 0.000 0.000 0.230 357 R C 1.999 178.340 176.300 0.069 0.000 1.111 357 R CA 1.555 57.721 56.100 0.110 0.000 0.976 357 R CB -1.123 29.238 30.300 0.102 0.000 0.870 357 R HN 0.372 nan 8.270 nan 0.000 0.445 358 Y N 1.466 121.712 120.300 -0.089 0.000 2.200 358 Y HA -0.141 4.409 4.550 0.000 0.000 0.290 358 Y C 2.036 177.840 175.900 -0.160 0.000 1.137 358 Y CA 1.049 59.076 58.100 -0.122 0.000 1.163 358 Y CB -0.172 38.201 38.460 -0.145 0.000 0.988 358 Y HN -0.171 nan 8.280 nan 0.000 0.518 359 I N 0.863 121.171 120.570 -0.438 0.000 2.179 359 I HA -0.213 3.957 4.170 0.000 0.000 0.242 359 I C 2.703 178.686 176.117 -0.224 0.000 1.088 359 I CA 1.586 62.609 61.300 -0.461 0.000 1.357 359 I CB -1.969 35.864 38.000 -0.278 0.000 1.051 359 I HN 0.442 nan 8.210 nan 0.000 0.409 360 G N 0.934 109.684 108.800 -0.082 0.000 2.491 360 G HA2 -0.273 3.687 3.960 0.000 0.000 0.218 360 G HA3 -0.273 3.687 3.960 0.000 0.000 0.218 360 G C 1.859 176.718 174.900 -0.069 0.000 1.180 360 G CA 0.561 45.639 45.100 -0.035 0.000 0.774 360 G HN 0.320 nan 8.290 nan 0.000 0.562 361 R N 0.305 120.754 120.500 -0.085 0.000 2.105 361 R HA -0.067 4.273 4.340 0.000 0.000 0.239 361 R C 2.995 179.221 176.300 -0.125 0.000 1.135 361 R CA 1.467 57.520 56.100 -0.078 0.000 0.967 361 R CB -0.453 29.820 30.300 -0.044 0.000 0.861 361 R HN 0.336 nan 8.270 nan 0.000 0.442 362 S N 1.229 116.788 115.700 -0.233 0.000 2.368 362 S HA -0.079 4.391 4.470 0.000 0.000 0.225 362 S C 2.002 176.512 174.600 -0.151 0.000 1.030 362 S CA 0.984 59.035 58.200 -0.248 0.000 0.999 362 S CB -0.154 62.793 63.200 -0.421 0.000 0.844 362 S HN 0.221 nan 8.310 nan 0.000 0.459 363 L N 1.049 122.216 121.223 -0.092 0.000 2.046 363 L HA -0.161 4.179 4.340 0.000 0.000 0.208 363 L C 2.846 179.736 176.870 0.033 0.000 1.077 363 L CA 1.326 56.181 54.840 0.025 0.000 0.747 363 L CB -0.467 41.631 42.059 0.064 0.000 0.896 363 L HN 0.374 nan 8.230 nan 0.000 0.432 364 Q N -0.052 119.742 119.800 -0.010 0.000 2.016 364 Q HA -0.191 4.149 4.340 0.000 0.000 0.200 364 Q C 2.240 178.215 176.000 -0.041 0.000 0.978 364 Q CA 1.943 57.742 55.803 -0.007 0.000 0.833 364 Q CB 0.022 28.751 28.738 -0.014 0.000 0.895 364 Q HN 0.543 nan 8.270 nan 0.000 0.427 365 S N -0.937 114.722 115.700 -0.069 0.000 2.595 365 S HA -0.043 4.427 4.470 0.000 0.000 0.235 365 S C 1.505 176.026 174.600 -0.132 0.000 0.974 365 S CA 1.070 59.222 58.200 -0.080 0.000 0.942 365 S CB 0.015 63.173 63.200 -0.071 0.000 0.766 365 S HN 0.382 nan 8.310 nan 0.000 0.536 366 K N 0.205 120.475 120.400 -0.218 0.000 2.391 366 K HA 0.312 4.632 4.320 0.000 0.000 0.197 366 K C 0.365 176.593 176.600 -0.620 0.000 1.087 366 K CA 0.313 56.341 56.287 -0.430 0.000 1.012 366 K CB -0.349 31.809 32.500 -0.571 0.000 0.925 366 K HN 0.807 nan 8.250 nan 0.000 0.547 367 H N -0.201 118.853 119.070 -0.026 0.000 2.439 367 H HA 0.533 5.089 4.556 0.000 0.000 0.228 367 H C -0.987 174.327 175.328 -0.023 0.000 1.423 367 H CA -0.341 55.694 56.048 -0.022 0.000 1.386 367 H CB 1.121 30.870 29.762 -0.021 0.000 1.641 367 H HN 0.210 nan 8.280 nan 0.000 0.508 368 S N 0.000 115.728 115.700 0.047 0.000 2.498 368 S HA 0.000 4.470 4.470 0.000 0.000 0.327 368 S CA 0.000 58.215 58.200 0.025 0.000 1.107 368 S CB 0.000 63.205 63.200 0.009 0.000 0.593 368 S HN 0.000 nan 8.310 nan 0.000 0.517