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 3iby_1_C DATA FIRST_RESID 2 DATA SEQUENCE THALLIGNPN CGKTTLFNAL TNANQRVGNW PGVTVEKKTG EFLLGEHLIE DATA SEQUENCE ITDLPGVYSL VXXXXXXSQD EQIAAQSVID LEYDCIINVI DACHLERHLY DATA SEQUENCE LTSQLFELGK PVVVALNMMD IAEHRGISID TEKLESLLGC SVIPIQAHKN DATA SEQUENCE IGIPALQQSL LHCSQKIKPL KLSLSVAAQQ ILNDLENQLI SKGYKNSFAY DATA SEQUENCE YFSRRLAEGD TXXXXXXXXX XXXXXXXXXX QNLDVLLADA RYQKIHEIVT DATA SEQUENCE LVQKK 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.762 174.700 0.104 0.000 1.109 2 T CA 0.000 62.133 62.100 0.054 0.000 1.349 2 T CB 0.000 68.889 68.868 0.035 0.000 0.612 3 H N 1.839 120.929 119.070 0.035 0.000 2.504 3 H HA 0.803 5.359 4.556 0.000 0.000 0.322 3 H C -0.626 174.773 175.328 0.119 0.000 1.055 3 H CA -0.432 55.656 56.048 0.068 0.000 1.231 3 H CB 0.912 30.731 29.762 0.095 0.000 1.417 3 H HN 0.904 nan 8.280 nan 0.000 0.472 4 A N 6.335 129.229 122.820 0.124 0.000 2.318 4 A HA 0.555 4.875 4.320 0.000 0.000 0.324 4 A C -0.955 176.580 177.584 -0.081 0.000 1.170 4 A CA -0.804 51.248 52.037 0.024 0.000 0.810 4 A CB 0.631 19.702 19.000 0.118 0.000 1.198 4 A HN 0.697 nan 8.150 nan 0.000 0.484 5 L N 2.273 123.393 121.223 -0.173 0.000 2.309 5 L HA 0.451 4.791 4.340 0.000 0.000 0.282 5 L C -0.715 176.139 176.870 -0.027 0.000 1.036 5 L CA -0.826 53.912 54.840 -0.171 0.000 0.806 5 L CB 1.549 43.355 42.059 -0.421 0.000 1.220 5 L HN 0.646 nan 8.230 nan 0.000 0.429 6 L N 5.441 126.693 121.223 0.048 0.000 2.277 6 L HA 0.557 4.897 4.340 0.000 0.000 0.284 6 L C -0.561 176.335 176.870 0.043 0.000 1.028 6 L CA 0.226 55.119 54.840 0.088 0.000 0.835 6 L CB 0.560 42.727 42.059 0.181 0.000 1.215 6 L HN 0.360 nan 8.230 nan 0.000 0.425 7 I N 4.191 124.777 120.570 0.026 0.000 2.569 7 I HA 0.891 5.061 4.170 0.000 0.000 0.296 7 I C 0.407 176.531 176.117 0.013 0.000 1.028 7 I CA -0.613 60.688 61.300 0.002 0.000 1.082 7 I CB 2.054 40.043 38.000 -0.019 0.000 1.264 7 I HN 0.693 nan 8.210 nan 0.000 0.429 8 G N 3.563 112.357 108.800 -0.010 0.000 2.428 8 G HA2 0.224 4.184 3.960 0.000 0.000 0.304 8 G HA3 0.224 4.184 3.960 0.000 0.000 0.304 8 G C -1.687 173.158 174.900 -0.092 0.000 1.303 8 G CA -0.771 44.309 45.100 -0.033 0.000 0.825 8 G HN 0.513 nan 8.290 nan 0.000 0.484 9 N N 0.892 119.455 118.700 -0.228 0.000 2.354 9 N HA 0.490 5.230 4.740 0.000 0.000 0.246 9 N C -2.397 173.028 175.510 -0.141 0.000 1.285 9 N CA -0.464 52.408 53.050 -0.296 0.000 0.925 9 N CB 0.530 38.500 38.487 -0.861 0.000 1.174 9 N HN 0.217 nan 8.380 nan 0.000 0.478 10 P HA 0.137 nan 4.420 nan 0.000 0.272 10 P C -0.800 176.520 177.300 0.032 0.000 1.223 10 P CA 0.059 63.152 63.100 -0.011 0.000 0.784 10 P CB 0.381 32.079 31.700 -0.004 0.000 0.923 11 N N -0.737 117.993 118.700 0.051 0.000 2.756 11 N HA -0.148 4.592 4.740 0.000 0.000 0.248 11 N C 0.138 175.737 175.510 0.147 0.000 1.062 11 N CA 1.038 54.138 53.050 0.083 0.000 0.696 11 N CB -2.000 36.532 38.487 0.076 0.000 0.946 11 N HN 0.640 nan 8.380 nan 0.000 0.548 12 C N -3.517 115.871 119.300 0.146 0.000 3.125 12 C HA 0.668 5.128 4.460 0.000 0.000 0.284 12 C C 1.599 176.681 174.990 0.153 0.000 1.386 12 C CA 0.191 59.333 59.018 0.207 0.000 1.763 12 C CB -0.324 27.564 27.740 0.247 0.000 2.377 12 C HN 0.854 nan 8.230 nan 0.000 0.620 13 G N 2.109 110.979 108.800 0.117 0.000 2.176 13 G HA2 -0.335 3.625 3.960 0.000 0.000 0.252 13 G HA3 -0.335 3.625 3.960 0.000 0.000 0.252 13 G C 0.849 175.820 174.900 0.118 0.000 1.024 13 G CA 0.719 45.886 45.100 0.113 0.000 0.755 13 G HN 0.731 nan 8.290 nan 0.000 0.507 14 K N -0.553 119.910 120.400 0.105 0.000 2.097 14 K HA -0.082 4.238 4.320 0.000 0.000 0.206 14 K C 2.468 179.145 176.600 0.128 0.000 1.049 14 K CA 1.977 58.328 56.287 0.106 0.000 0.933 14 K CB -0.237 32.306 32.500 0.072 0.000 0.717 14 K HN 0.369 nan 8.250 nan 0.000 0.442 15 T N 0.195 114.812 114.554 0.105 0.000 2.857 15 T HA -0.077 4.273 4.350 0.000 0.000 0.266 15 T C 1.709 176.520 174.700 0.184 0.000 1.048 15 T CA 1.619 63.798 62.100 0.132 0.000 1.139 15 T CB -0.301 68.614 68.868 0.079 0.000 0.874 15 T HN 0.327 nan 8.240 nan 0.000 0.455 16 T N 2.734 117.372 114.554 0.140 0.000 2.684 16 T HA -0.068 4.282 4.350 0.000 0.000 0.267 16 T C 1.879 176.652 174.700 0.122 0.000 1.036 16 T CA 0.905 63.083 62.100 0.129 0.000 1.148 16 T CB -0.512 68.436 68.868 0.135 0.000 0.863 16 T HN 0.100 nan 8.240 nan 0.000 0.436 17 L N 0.798 122.098 121.223 0.129 0.000 2.012 17 L HA 0.012 4.352 4.340 0.000 0.000 0.210 17 L C 2.048 178.980 176.870 0.102 0.000 1.073 17 L CA 1.649 56.545 54.840 0.094 0.000 0.748 17 L CB -1.168 40.954 42.059 0.106 0.000 0.891 17 L HN 0.274 nan 8.230 nan 0.000 0.431 18 F N 0.655 120.621 119.950 0.027 0.000 2.126 18 F HA -0.291 4.237 4.527 0.000 0.000 0.299 18 F C 2.279 178.087 175.800 0.015 0.000 1.096 18 F CA 2.068 60.088 58.000 0.033 0.000 1.255 18 F CB -0.400 38.632 39.000 0.055 0.000 0.997 18 F HN 0.292 nan 8.300 nan 0.000 0.479 19 N N 0.821 119.610 118.700 0.149 0.000 2.166 19 N HA -0.152 4.588 4.740 0.000 0.000 0.186 19 N C 2.025 177.485 175.510 -0.083 0.000 1.019 19 N CA 1.440 54.502 53.050 0.020 0.000 0.856 19 N CB -0.917 37.628 38.487 0.096 0.000 0.993 19 N HN 0.436 nan 8.380 nan 0.000 0.426 20 A N 1.303 124.082 122.820 -0.067 0.000 1.930 20 A HA -0.018 4.302 4.320 0.000 0.000 0.217 20 A C 2.369 179.821 177.584 -0.220 0.000 1.175 20 A CA 0.829 52.801 52.037 -0.108 0.000 0.627 20 A CB -0.596 18.360 19.000 -0.074 0.000 0.815 20 A HN 0.188 nan 8.150 nan 0.000 0.443 21 L N -0.609 120.428 121.223 -0.311 0.000 2.109 21 L HA -0.093 4.247 4.340 0.000 0.000 0.207 21 L C 2.694 179.253 176.870 -0.517 0.000 1.086 21 L CA 1.821 56.307 54.840 -0.589 0.000 0.760 21 L CB -0.469 41.230 42.059 -0.600 0.000 0.910 21 L HN 0.659 nan 8.230 nan 0.000 0.437 22 T N -5.458 108.874 114.554 -0.371 0.000 2.971 22 T HA 0.160 4.510 4.350 0.000 0.000 0.252 22 T C 0.992 175.598 174.700 -0.158 0.000 1.022 22 T CA -0.176 61.775 62.100 -0.249 0.000 0.980 22 T CB 0.189 68.779 68.868 -0.464 0.000 1.044 22 T HN 0.243 nan 8.240 nan 0.000 0.501 23 N N 2.227 120.837 118.700 -0.149 0.000 1.194 23 N HA -0.303 4.438 4.740 0.000 0.000 0.131 23 N C 1.268 176.751 175.510 -0.045 0.000 0.688 23 N CA 1.804 54.809 53.050 -0.074 0.000 0.927 23 N CB -1.626 36.827 38.487 -0.056 0.000 1.224 23 N HN 0.587 nan 8.380 nan 0.000 0.529 24 A N 0.530 123.336 122.820 -0.023 0.000 2.251 24 A HA 0.107 4.428 4.320 0.000 0.000 0.209 24 A C 0.416 177.999 177.584 -0.001 0.000 1.187 24 A CA 0.242 52.277 52.037 -0.004 0.000 0.823 24 A CB -0.176 18.825 19.000 0.002 0.000 0.846 24 A HN 0.444 nan 8.150 nan 0.000 0.486 25 N N 2.192 120.884 118.700 -0.014 0.000 3.188 25 N HA 0.195 4.935 4.740 0.000 0.000 0.279 25 N C -0.453 175.052 175.510 -0.009 0.000 1.213 25 N CA 0.146 53.193 53.050 -0.005 0.000 1.138 25 N CB 0.191 38.680 38.487 0.004 0.000 1.417 25 N HN 0.816 nan 8.380 nan 0.000 0.526 26 Q N -0.394 119.421 119.800 0.024 0.000 2.534 26 Q HA 0.629 4.970 4.340 0.000 0.000 0.290 26 Q C -0.954 175.103 176.000 0.095 0.000 0.991 26 Q CA -1.149 54.706 55.803 0.087 0.000 0.783 26 Q CB 2.332 31.156 28.738 0.143 0.000 1.470 26 Q HN 0.321 nan 8.270 nan 0.000 0.406 27 R N -0.996 119.573 120.500 0.115 0.000 2.844 27 R HA 0.844 5.184 4.340 0.000 0.000 0.264 27 R C -1.401 174.917 176.300 0.031 0.000 1.077 27 R CA -0.948 55.186 56.100 0.057 0.000 0.953 27 R CB 1.164 31.476 30.300 0.020 0.000 1.272 27 R HN 0.433 nan 8.270 nan 0.000 0.447 28 V N -0.490 119.418 119.914 -0.009 0.000 2.638 28 V HA 0.845 4.965 4.120 0.000 0.000 0.306 28 V C -0.078 175.974 176.094 -0.070 0.000 1.052 28 V CA -0.175 62.097 62.300 -0.045 0.000 0.885 28 V CB 1.158 32.968 31.823 -0.022 0.000 0.999 28 V HN 1.049 nan 8.190 nan 0.000 0.424 29 G N 3.103 111.828 108.800 -0.125 0.000 3.135 29 G HA2 0.633 4.593 3.960 0.000 0.000 0.278 29 G HA3 0.633 4.593 3.960 0.000 0.000 0.278 29 G C -1.315 173.499 174.900 -0.144 0.000 1.302 29 G CA -0.992 44.038 45.100 -0.118 0.000 0.880 29 G HN 0.706 nan 8.290 nan 0.000 0.574 30 N N -0.916 117.717 118.700 -0.111 0.000 2.466 30 N HA 0.446 5.186 4.740 0.000 0.000 0.294 30 N C -0.844 174.593 175.510 -0.120 0.000 1.129 30 N CA -0.581 52.430 53.050 -0.065 0.000 0.931 30 N CB 1.231 39.731 38.487 0.021 0.000 1.193 30 N HN 0.585 nan 8.380 nan 0.000 0.500 31 W N 1.125 122.425 121.300 -0.000 0.000 2.160 31 W HA 0.163 4.824 4.660 0.000 0.000 0.352 31 W C -1.703 174.819 176.519 0.005 0.000 1.288 31 W CA -0.723 56.623 57.345 0.003 0.000 1.279 31 W CB -0.040 29.421 29.460 0.001 0.000 1.181 31 W HN 0.324 nan 8.180 nan 0.000 0.593 32 P HA 0.146 nan 4.420 nan 0.000 0.281 32 P C 0.568 177.941 177.300 0.122 0.000 1.252 32 P CA 0.666 63.855 63.100 0.150 0.000 0.778 32 P CB 1.114 32.895 31.700 0.135 0.000 0.895 33 G N 1.670 110.519 108.800 0.082 0.000 2.184 33 G HA2 -0.207 3.753 3.960 0.000 0.000 0.264 33 G HA3 -0.207 3.753 3.960 0.000 0.000 0.264 33 G C 0.075 175.014 174.900 0.065 0.000 0.975 33 G CA 0.439 45.577 45.100 0.063 0.000 0.642 33 G HN 0.746 nan 8.290 nan 0.000 0.536 34 V N -3.608 116.361 119.914 0.091 0.000 3.155 34 V HA 0.936 5.056 4.120 0.000 0.000 0.313 34 V C 0.978 177.128 176.094 0.094 0.000 1.162 34 V CA 0.586 62.938 62.300 0.088 0.000 1.048 34 V CB 1.480 33.361 31.823 0.098 0.000 1.092 34 V HN 0.924 nan 8.190 nan 0.000 0.447 35 T N -2.344 112.259 114.554 0.082 0.000 3.092 35 T HA 0.270 4.620 4.350 0.000 0.000 0.258 35 T C 0.305 175.063 174.700 0.095 0.000 1.031 35 T CA 0.081 62.225 62.100 0.073 0.000 0.925 35 T CB -0.123 68.774 68.868 0.048 0.000 1.036 35 T HN 0.666 nan 8.240 nan 0.000 0.544 36 V N 2.827 122.828 119.914 0.145 0.000 2.446 36 V HA 0.174 4.294 4.120 0.000 0.000 0.276 36 V C 0.499 176.766 176.094 0.287 0.000 1.030 36 V CA -0.405 62.014 62.300 0.200 0.000 1.033 36 V CB -0.105 31.836 31.823 0.195 0.000 0.993 36 V HN 0.535 nan 8.190 nan 0.000 0.477 37 E N 3.825 124.124 120.200 0.165 0.000 2.392 37 E HA 0.206 4.556 4.350 0.000 0.000 0.264 37 E C -0.007 176.602 176.600 0.014 0.000 1.024 37 E CA -0.138 56.298 56.400 0.059 0.000 0.903 37 E CB 0.834 30.549 29.700 0.023 0.000 0.963 37 E HN 0.537 nan 8.360 nan 0.000 0.432 38 K N 2.694 122.913 120.400 -0.301 0.000 2.274 38 K HA 0.237 4.557 4.320 0.000 0.000 0.262 38 K C -1.062 175.333 176.600 -0.341 0.000 0.961 38 K CA -0.792 55.119 56.287 -0.626 0.000 0.833 38 K CB 0.715 32.377 32.500 -1.397 0.000 1.102 38 K HN 0.093 nan 8.250 nan 0.000 0.436 39 K N 2.257 122.505 120.400 -0.253 0.000 2.234 39 K HA 0.250 4.570 4.320 0.000 0.000 0.277 39 K C -0.906 175.597 176.600 -0.163 0.000 1.038 39 K CA -0.227 55.916 56.287 -0.239 0.000 0.888 39 K CB 1.682 33.908 32.500 -0.457 0.000 1.091 39 K HN 0.714 nan 8.250 nan 0.000 0.467 40 T N -0.745 113.859 114.554 0.082 0.000 2.906 40 T HA 0.892 5.242 4.350 0.000 0.000 0.295 40 T C 0.020 174.948 174.700 0.381 0.000 1.061 40 T CA -0.960 61.281 62.100 0.235 0.000 1.000 40 T CB 2.088 70.981 68.868 0.041 0.000 1.103 40 T HN 0.505 nan 8.240 nan 0.000 0.486 41 G N 0.695 109.686 108.800 0.319 0.000 2.606 41 G HA2 0.681 4.642 3.960 0.000 0.000 0.300 41 G HA3 0.681 4.642 3.960 0.000 0.000 0.300 41 G C -1.906 173.028 174.900 0.057 0.000 1.360 41 G CA -0.944 44.218 45.100 0.104 0.000 0.783 41 G HN 0.993 nan 8.290 nan 0.000 0.484 42 E N -1.169 119.046 120.200 0.026 0.000 2.413 42 E HA 0.721 5.071 4.350 0.000 0.000 0.277 42 E C -1.700 174.969 176.600 0.115 0.000 0.958 42 E CA -0.925 55.484 56.400 0.016 0.000 0.779 42 E CB 2.432 32.107 29.700 -0.042 0.000 1.278 42 E HN 0.962 nan 8.360 nan 0.000 0.456 43 F N -1.160 118.764 119.950 -0.043 0.000 2.645 43 F HA 0.646 5.173 4.527 -0.000 0.000 0.310 43 F C -1.550 174.243 175.800 -0.011 0.000 1.102 43 F CA -1.401 56.575 58.000 -0.039 0.000 0.952 43 F CB 1.037 40.004 39.000 -0.056 0.000 1.326 43 F HN 0.322 nan 8.300 nan 0.000 0.456 44 L N 2.534 123.844 121.223 0.144 0.000 2.312 44 L HA 0.484 4.824 4.340 0.000 0.000 0.281 44 L C -0.880 176.091 176.870 0.168 0.000 1.070 44 L CA -0.933 53.951 54.840 0.072 0.000 0.805 44 L CB 1.533 43.629 42.059 0.061 0.000 1.174 44 L HN 0.566 nan 8.230 nan 0.000 0.434 45 L N 3.627 124.911 121.223 0.103 0.000 2.502 45 L HA 0.511 4.851 4.340 0.000 0.000 0.247 45 L C 0.575 177.505 176.870 0.100 0.000 1.180 45 L CA 0.644 55.556 54.840 0.118 0.000 0.956 45 L CB -0.167 41.946 42.059 0.090 0.000 1.282 45 L HN 0.852 nan 8.230 nan 0.000 0.470 46 G N 2.616 111.469 108.800 0.089 0.000 2.687 46 G HA2 -0.363 3.597 3.960 0.000 0.000 0.303 46 G HA3 -0.363 3.597 3.960 0.000 0.000 0.303 46 G C 0.874 175.825 174.900 0.086 0.000 1.209 46 G CA 0.566 45.716 45.100 0.084 0.000 0.968 46 G HN 0.437 nan 8.290 nan 0.000 0.549 47 E N 0.702 120.977 120.200 0.125 0.000 2.452 47 E HA 0.195 4.545 4.350 0.000 0.000 0.197 47 E C 0.122 176.708 176.600 -0.024 0.000 1.022 47 E CA -0.053 56.368 56.400 0.035 0.000 0.890 47 E CB 0.225 29.918 29.700 -0.013 0.000 0.918 47 E HN 0.615 nan 8.360 nan 0.000 0.496 48 H N 0.341 119.385 119.070 -0.042 0.000 2.620 48 H HA 0.182 4.738 4.556 -0.000 0.000 0.313 48 H C -0.562 174.703 175.328 -0.105 0.000 1.075 48 H CA -0.532 55.475 56.048 -0.069 0.000 1.397 48 H CB 0.643 30.358 29.762 -0.077 0.000 1.446 48 H HN -0.015 nan 8.280 nan 0.000 0.493 49 L N 4.733 125.934 121.223 -0.038 0.000 2.319 49 L HA 0.233 4.573 4.340 0.000 0.000 0.280 49 L C -0.965 175.807 176.870 -0.163 0.000 1.099 49 L CA -0.020 54.757 54.840 -0.105 0.000 0.828 49 L CB 0.149 42.155 42.059 -0.089 0.000 1.150 49 L HN 0.540 nan 8.230 nan 0.000 0.442 50 I N 4.823 125.176 120.570 -0.361 0.000 2.382 50 I HA 0.357 4.527 4.170 0.000 0.000 0.286 50 I C -0.094 175.805 176.117 -0.363 0.000 1.002 50 I CA -0.450 60.582 61.300 -0.446 0.000 1.135 50 I CB 1.360 38.836 38.000 -0.873 0.000 1.288 50 I HN 0.647 nan 8.210 nan 0.000 0.448 51 E N 6.310 126.444 120.200 -0.111 0.000 2.231 51 E HA 0.648 4.998 4.350 0.000 0.000 0.277 51 E C -0.502 176.209 176.600 0.184 0.000 0.999 51 E CA -0.612 55.782 56.400 -0.010 0.000 0.827 51 E CB 2.822 32.478 29.700 -0.073 0.000 1.101 51 E HN 0.612 nan 8.360 nan 0.000 0.393 52 I N -1.102 119.612 120.570 0.241 0.000 2.582 52 I HA 0.512 4.682 4.170 0.000 0.000 0.292 52 I C -0.987 175.397 176.117 0.445 0.000 1.066 52 I CA -0.463 61.060 61.300 0.372 0.000 1.053 52 I CB 2.411 40.633 38.000 0.371 0.000 1.241 52 I HN 0.235 nan 8.210 nan 0.000 0.421 53 T N 4.039 118.843 114.554 0.416 0.000 2.797 53 T HA 0.283 4.633 4.350 0.000 0.000 0.279 53 T C -0.790 174.028 174.700 0.196 0.000 0.991 53 T CA -0.112 62.168 62.100 0.300 0.000 0.979 53 T CB 1.148 70.207 68.868 0.317 0.000 0.943 53 T HN 0.676 nan 8.240 nan 0.000 0.444 54 D N 2.676 123.102 120.400 0.043 0.000 2.264 54 D HA 0.329 4.969 4.640 0.000 0.000 0.250 54 D C -0.555 175.809 176.300 0.108 0.000 1.113 54 D CA -0.338 53.627 54.000 -0.059 0.000 0.871 54 D CB 0.572 41.081 40.800 -0.485 0.000 1.167 54 D HN 0.307 nan 8.370 nan 0.000 0.447 55 L N 4.986 126.259 121.223 0.083 0.000 2.317 55 L HA 0.435 4.775 4.340 0.000 0.000 0.281 55 L C -2.004 174.878 176.870 0.019 0.000 1.024 55 L CA -2.100 52.790 54.840 0.083 0.000 0.810 55 L CB 1.876 43.929 42.059 -0.009 0.000 1.240 55 L HN 0.299 nan 8.230 nan 0.000 0.427 56 P HA -0.024 nan 4.420 nan 0.000 0.265 56 P C 0.011 177.289 177.300 -0.037 0.000 1.187 56 P CA -0.072 63.013 63.100 -0.025 0.000 0.766 56 P CB 0.459 32.116 31.700 -0.071 0.000 0.820 57 G N 1.878 110.664 108.800 -0.023 0.000 2.380 57 G HA2 0.433 4.393 3.960 0.000 0.000 0.242 57 G HA3 0.433 4.393 3.960 0.000 0.000 0.242 57 G C -0.344 174.540 174.900 -0.027 0.000 1.298 57 G CA -0.114 44.969 45.100 -0.027 0.000 0.878 57 G HN 0.482 nan 8.290 nan 0.000 0.542 58 V N 0.290 120.189 119.914 -0.026 0.000 3.114 58 V HA 0.498 4.618 4.120 0.000 0.000 0.308 58 V C 0.607 176.721 176.094 0.033 0.000 1.168 58 V CA -1.087 61.215 62.300 0.004 0.000 1.015 58 V CB 1.348 33.165 31.823 -0.011 0.000 1.050 58 V HN 0.676 nan 8.190 nan 0.000 0.433 59 Y N 2.221 122.496 120.300 -0.042 0.000 2.206 59 Y HA 0.415 4.965 4.550 0.000 0.000 0.292 59 Y C 1.234 177.162 175.900 0.047 0.000 1.123 59 Y CA 1.426 59.509 58.100 -0.027 0.000 1.142 59 Y CB 0.229 38.667 38.460 -0.036 0.000 1.006 59 Y HN 1.003 nan 8.280 nan 0.000 0.518 60 S N -1.407 114.164 115.700 -0.216 0.000 2.556 60 S HA 0.345 4.815 4.470 0.000 0.000 0.271 60 S C -0.016 174.557 174.600 -0.046 0.000 1.135 60 S CA -0.716 57.358 58.200 -0.211 0.000 0.858 60 S CB 0.847 63.905 63.200 -0.237 0.000 1.114 60 S HN 0.234 nan 8.310 nan 0.000 0.468 61 L N 2.590 123.800 121.223 -0.021 0.000 2.478 61 L HA 0.146 4.486 4.340 0.000 0.000 0.223 61 L C 0.755 177.643 176.870 0.031 0.000 1.140 61 L CA 0.194 55.051 54.840 0.030 0.000 0.842 61 L CB -0.290 41.828 42.059 0.098 0.000 0.953 61 L HN 0.483 nan 8.230 nan 0.000 0.452 70 Q N 1.241 121.026 119.800 -0.026 0.000 2.133 70 Q HA -0.220 4.120 4.340 0.000 0.000 0.208 70 Q C 1.005 176.955 176.000 -0.083 0.000 0.991 70 Q CA 2.814 58.592 55.803 -0.041 0.000 0.867 70 Q CB -0.325 28.399 28.738 -0.023 0.000 0.911 70 Q HN 0.764 nan 8.270 nan 0.000 0.417 71 D N -0.265 120.089 120.400 -0.077 0.000 2.144 71 D HA -0.137 4.503 4.640 0.000 0.000 0.200 71 D C 1.573 177.799 176.300 -0.124 0.000 0.978 71 D CA 1.228 55.160 54.000 -0.113 0.000 0.833 71 D CB -0.160 40.602 40.800 -0.064 0.000 0.961 71 D HN 0.504 nan 8.370 nan 0.000 0.470 72 E N 0.276 120.432 120.200 -0.073 0.000 2.072 72 E HA -0.212 4.138 4.350 0.000 0.000 0.191 72 E C 1.997 178.557 176.600 -0.066 0.000 0.985 72 E CA 0.825 57.193 56.400 -0.053 0.000 0.801 72 E CB 0.130 29.820 29.700 -0.017 0.000 0.750 72 E HN 0.120 nan 8.360 nan 0.000 0.452 73 Q N 0.471 120.230 119.800 -0.068 0.000 2.002 73 Q HA -0.187 4.153 4.340 0.000 0.000 0.204 73 Q C 2.111 178.028 176.000 -0.138 0.000 0.988 73 Q CA 2.074 57.836 55.803 -0.069 0.000 0.843 73 Q CB -0.156 28.549 28.738 -0.055 0.000 0.908 73 Q HN 0.346 nan 8.270 nan 0.000 0.420 74 I N 0.127 120.553 120.570 -0.240 0.000 2.264 74 I HA -0.332 3.839 4.170 0.000 0.000 0.248 74 I C 2.198 178.042 176.117 -0.456 0.000 1.111 74 I CA 1.126 62.155 61.300 -0.451 0.000 1.382 74 I CB -0.327 37.216 38.000 -0.763 0.000 1.060 74 I HN 0.321 nan 8.210 nan 0.000 0.418 75 A N 0.336 122.971 122.820 -0.309 0.000 1.872 75 A HA -0.051 4.269 4.320 0.000 0.000 0.214 75 A C 2.542 180.058 177.584 -0.114 0.000 1.187 75 A CA 1.451 53.357 52.037 -0.218 0.000 0.614 75 A CB -0.882 18.034 19.000 -0.141 0.000 0.826 75 A HN 0.389 nan 8.150 nan 0.000 0.442 76 A N 0.537 123.324 122.820 -0.056 0.000 1.883 76 A HA -0.253 4.067 4.320 0.000 0.000 0.217 76 A C 2.228 179.848 177.584 0.059 0.000 1.186 76 A CA 1.924 53.984 52.037 0.039 0.000 0.624 76 A CB -0.705 18.333 19.000 0.064 0.000 0.822 76 A HN 0.773 nan 8.150 nan 0.000 0.444 77 Q N -1.379 118.424 119.800 0.005 0.000 2.311 77 Q HA 0.010 4.350 4.340 0.000 0.000 0.203 77 Q C 1.871 177.874 176.000 0.006 0.000 0.954 77 Q CA 1.457 57.274 55.803 0.024 0.000 0.885 77 Q CB -0.323 28.417 28.738 0.003 0.000 0.963 77 Q HN 0.439 nan 8.270 nan 0.000 0.471 78 S N 0.827 116.491 115.700 -0.060 0.000 2.387 78 S HA -0.050 4.420 4.470 0.000 0.000 0.226 78 S C 1.949 176.554 174.600 0.008 0.000 1.026 78 S CA 0.883 59.064 58.200 -0.032 0.000 0.972 78 S CB -0.075 63.041 63.200 -0.138 0.000 0.814 78 S HN 0.229 nan 8.310 nan 0.000 0.477 79 V N 2.145 122.042 119.914 -0.028 0.000 2.720 79 V HA -0.135 3.985 4.120 0.000 0.000 0.256 79 V C 1.873 178.054 176.094 0.146 0.000 1.082 79 V CA 1.155 63.452 62.300 -0.006 0.000 1.101 79 V CB -0.518 31.281 31.823 -0.039 0.000 0.693 79 V HN 0.409 nan 8.190 nan 0.000 0.479 80 I N -0.274 120.361 120.570 0.108 0.000 2.364 80 I HA -0.032 4.138 4.170 0.000 0.000 0.241 80 I C 2.088 178.258 176.117 0.088 0.000 1.082 80 I CA 1.274 62.641 61.300 0.112 0.000 1.401 80 I CB -1.284 36.787 38.000 0.118 0.000 1.126 80 I HN 0.298 nan 8.210 nan 0.000 0.429 81 D N 0.997 121.443 120.400 0.078 0.000 2.277 81 D HA 0.061 4.701 4.640 0.000 0.000 0.208 81 D C 0.989 177.364 176.300 0.125 0.000 0.962 81 D CA 0.513 54.554 54.000 0.068 0.000 0.865 81 D CB 0.253 41.091 40.800 0.064 0.000 0.939 81 D HN 0.198 nan 8.370 nan 0.000 0.510 82 L N 1.084 122.431 121.223 0.206 0.000 2.357 82 L HA 0.227 4.567 4.340 0.000 0.000 0.273 82 L C 0.513 177.583 176.870 0.333 0.000 1.080 82 L CA -0.524 54.480 54.840 0.273 0.000 0.803 82 L CB 1.246 43.482 42.059 0.295 0.000 1.174 82 L HN -0.301 nan 8.230 nan 0.000 0.443 83 E N 2.353 122.711 120.200 0.264 0.000 2.180 83 E HA 0.276 4.626 4.350 0.000 0.000 0.283 83 E C -1.470 175.338 176.600 0.346 0.000 1.061 83 E CA 0.014 56.529 56.400 0.191 0.000 0.861 83 E CB 0.573 30.352 29.700 0.131 0.000 1.056 83 E HN 0.337 nan 8.360 nan 0.000 0.407 84 Y N 0.135 120.463 120.300 0.048 0.000 2.625 84 Y HA 0.423 4.973 4.550 0.000 0.000 0.338 84 Y C -0.189 175.701 175.900 -0.018 0.000 1.123 84 Y CA -1.203 56.875 58.100 -0.036 0.000 1.046 84 Y CB 1.056 39.361 38.460 -0.258 0.000 1.299 84 Y HN 0.186 nan 8.280 nan 0.000 0.464 85 D N 0.537 120.994 120.400 0.095 0.000 2.379 85 D HA 0.169 4.809 4.640 0.000 0.000 0.218 85 D C 0.118 176.447 176.300 0.048 0.000 1.006 85 D CA 1.250 55.263 54.000 0.020 0.000 0.893 85 D CB 0.815 41.646 40.800 0.050 0.000 1.019 85 D HN 0.711 nan 8.370 nan 0.000 0.503 86 C N -0.703 118.688 119.300 0.151 0.000 3.306 86 C HA 0.707 5.167 4.460 0.000 0.000 0.335 86 C C -1.345 173.752 174.990 0.178 0.000 1.382 86 C CA -1.231 57.878 59.018 0.152 0.000 1.254 86 C CB 0.707 28.497 27.740 0.083 0.000 1.555 86 C HN 0.005 nan 8.230 nan 0.000 0.463 87 I N 1.253 121.909 120.570 0.144 0.000 2.474 87 I HA 0.521 4.691 4.170 0.000 0.000 0.294 87 I C -0.561 175.615 176.117 0.098 0.000 1.005 87 I CA -0.703 60.657 61.300 0.100 0.000 1.113 87 I CB 1.761 39.829 38.000 0.113 0.000 1.289 87 I HN 0.575 nan 8.210 nan 0.000 0.436 88 I N 5.152 125.775 120.570 0.087 0.000 2.307 88 I HA 0.204 4.374 4.170 0.000 0.000 0.287 88 I C -0.170 176.002 176.117 0.093 0.000 1.054 88 I CA -0.337 61.025 61.300 0.102 0.000 1.218 88 I CB 0.631 38.702 38.000 0.117 0.000 1.398 88 I HN 0.474 nan 8.210 nan 0.000 0.475 89 N N 6.691 125.453 118.700 0.103 0.000 2.415 89 N HA 0.204 4.944 4.740 0.000 0.000 0.246 89 N C -0.769 174.800 175.510 0.097 0.000 1.078 89 N CA -0.274 52.831 53.050 0.091 0.000 0.942 89 N CB 0.926 39.476 38.487 0.105 0.000 1.140 89 N HN 0.244 nan 8.380 nan 0.000 0.501 90 V N 5.113 125.082 119.914 0.091 0.000 2.455 90 V HA 0.335 4.455 4.120 0.000 0.000 0.273 90 V C 0.701 176.878 176.094 0.138 0.000 1.045 90 V CA -0.397 61.969 62.300 0.110 0.000 0.976 90 V CB 0.361 32.249 31.823 0.108 0.000 0.993 90 V HN 0.516 nan 8.190 nan 0.000 0.475 91 I N 3.432 124.104 120.570 0.169 0.000 2.465 91 I HA 0.339 4.509 4.170 0.000 0.000 0.291 91 I C -0.498 175.761 176.117 0.237 0.000 1.014 91 I CA -0.519 60.929 61.300 0.246 0.000 1.093 91 I CB 2.157 40.264 38.000 0.179 0.000 1.267 91 I HN 0.579 nan 8.210 nan 0.000 0.431 92 D N 5.127 125.716 120.400 0.315 0.000 2.325 92 D HA 0.251 4.891 4.640 0.000 0.000 0.251 92 D C 0.873 177.180 176.300 0.012 0.000 1.196 92 D CA -0.100 53.980 54.000 0.133 0.000 0.866 92 D CB 1.884 42.773 40.800 0.150 0.000 1.101 92 D HN 0.652 nan 8.370 nan 0.000 0.476 93 A N 3.409 126.243 122.820 0.024 0.000 2.076 93 A HA -0.172 4.148 4.320 0.000 0.000 0.220 93 A C 2.272 179.809 177.584 -0.078 0.000 1.160 93 A CA 0.932 52.966 52.037 -0.005 0.000 0.653 93 A CB -0.546 18.463 19.000 0.016 0.000 0.801 93 A HN 0.772 nan 8.150 nan 0.000 0.455 94 C N -1.620 117.587 119.300 -0.155 0.000 2.437 94 C HA 0.017 4.477 4.460 0.000 0.000 0.283 94 C C 0.985 175.639 174.990 -0.560 0.000 1.424 94 C CA 0.685 59.488 59.018 -0.359 0.000 1.782 94 C CB -1.636 25.817 27.740 -0.478 0.000 1.833 94 C HN 0.705 nan 8.230 nan 0.000 0.532 95 H N -1.487 117.474 119.070 -0.182 0.000 2.825 95 H HA 0.196 4.752 4.556 0.000 0.000 0.226 95 H C 0.820 176.024 175.328 -0.207 0.000 1.414 95 H CA -0.477 55.422 56.048 -0.248 0.000 1.198 95 H CB 0.191 29.669 29.762 -0.473 0.000 2.013 95 H HN 0.043 nan 8.280 nan 0.000 0.530 96 L N 0.787 122.015 121.223 0.009 0.000 1.961 96 L HA -0.111 4.229 4.340 0.000 0.000 0.210 96 L C 2.342 179.292 176.870 0.134 0.000 1.072 96 L CA 2.083 56.963 54.840 0.067 0.000 0.749 96 L CB -0.296 41.796 42.059 0.056 0.000 0.889 96 L HN 0.509 nan 8.230 nan 0.000 0.432 97 E N -0.661 119.624 120.200 0.142 0.000 2.068 97 E HA -0.383 3.967 4.350 0.000 0.000 0.207 97 E C 2.344 179.095 176.600 0.253 0.000 1.032 97 E CA 1.979 58.495 56.400 0.192 0.000 0.839 97 E CB -0.248 29.566 29.700 0.191 0.000 0.758 97 E HN 0.383 nan 8.360 nan 0.000 0.457 98 R N -0.077 120.574 120.500 0.251 0.000 2.143 98 R HA -0.231 4.109 4.340 0.000 0.000 0.239 98 R C 2.286 178.875 176.300 0.482 0.000 1.126 98 R CA 2.555 58.861 56.100 0.343 0.000 0.927 98 R CB -0.798 29.651 30.300 0.249 0.000 0.860 98 R HN 0.481 nan 8.270 nan 0.000 0.433 99 H N -1.068 118.134 119.070 0.220 0.000 2.489 99 H HA -0.084 4.473 4.556 0.000 0.000 0.293 99 H C 1.438 176.839 175.328 0.122 0.000 1.066 99 H CA 0.683 56.839 56.048 0.181 0.000 1.305 99 H CB 0.171 30.021 29.762 0.148 0.000 1.386 99 H HN 0.146 nan 8.280 nan 0.000 0.551 100 L N 0.169 121.532 121.223 0.233 0.000 2.478 100 L HA -0.121 4.219 4.340 0.000 0.000 0.223 100 L C 1.870 178.747 176.870 0.012 0.000 1.140 100 L CA 0.941 55.830 54.840 0.082 0.000 0.842 100 L CB -0.733 41.374 42.059 0.081 0.000 0.953 100 L HN 0.237 nan 8.230 nan 0.000 0.452 101 Y N -0.826 119.453 120.300 -0.036 0.000 2.114 101 Y HA -0.295 4.255 4.550 0.000 0.000 0.284 101 Y C 2.364 178.105 175.900 -0.264 0.000 1.143 101 Y CA 1.901 59.890 58.100 -0.185 0.000 1.135 101 Y CB -0.138 38.203 38.460 -0.199 0.000 0.980 101 Y HN 0.201 nan 8.280 nan 0.000 0.499 102 L N -0.015 121.152 121.223 -0.094 0.000 1.990 102 L HA -0.245 4.095 4.340 0.000 0.000 0.213 102 L C 2.238 178.987 176.870 -0.201 0.000 1.072 102 L CA 2.769 57.516 54.840 -0.155 0.000 0.755 102 L CB -1.448 40.555 42.059 -0.095 0.000 0.889 102 L HN 0.324 nan 8.230 nan 0.000 0.432 103 T N -0.513 113.914 114.554 -0.211 0.000 2.685 103 T HA -0.240 4.110 4.350 0.000 0.000 0.268 103 T C 2.011 176.284 174.700 -0.712 0.000 1.034 103 T CA 1.929 63.808 62.100 -0.369 0.000 1.149 103 T CB -0.734 67.910 68.868 -0.373 0.000 0.860 103 T HN 0.714 nan 8.240 nan 0.000 0.449 104 S N 1.691 117.027 115.700 -0.606 0.000 2.402 104 S HA -0.157 4.313 4.470 0.000 0.000 0.229 104 S C 2.054 176.474 174.600 -0.301 0.000 1.021 104 S CA 0.862 58.730 58.200 -0.553 0.000 0.974 104 S CB -0.474 62.467 63.200 -0.432 0.000 0.800 104 S HN 0.584 nan 8.310 nan 0.000 0.484 105 Q N 0.944 120.572 119.800 -0.287 0.000 2.083 105 Q HA 0.162 4.503 4.340 0.000 0.000 0.198 105 Q C 2.286 178.349 176.000 0.106 0.000 0.969 105 Q CA 1.234 56.969 55.803 -0.113 0.000 0.838 105 Q CB -0.485 28.154 28.738 -0.166 0.000 0.900 105 Q HN 0.525 nan 8.270 nan 0.000 0.436 106 L N -0.211 121.050 121.223 0.065 0.000 2.127 106 L HA -0.183 4.157 4.340 0.000 0.000 0.211 106 L C 1.995 179.069 176.870 0.340 0.000 1.089 106 L CA 0.781 55.731 54.840 0.184 0.000 0.757 106 L CB -0.438 41.705 42.059 0.140 0.000 0.899 106 L HN 0.210 nan 8.230 nan 0.000 0.434 107 F N 0.632 120.615 119.950 0.055 0.000 2.408 107 F HA -0.147 4.380 4.527 0.000 0.000 0.300 107 F C 2.236 178.077 175.800 0.068 0.000 1.090 107 F CA 0.816 58.841 58.000 0.042 0.000 1.427 107 F CB -0.675 38.333 39.000 0.013 0.000 1.070 107 F HN 0.230 nan 8.300 nan 0.000 0.549 108 E N -0.484 119.922 120.200 0.343 0.000 2.489 108 E HA 0.023 4.373 4.350 0.000 0.000 0.193 108 E C 1.791 178.639 176.600 0.413 0.000 1.057 108 E CA -0.040 56.590 56.400 0.383 0.000 0.866 108 E CB -0.069 29.893 29.700 0.436 0.000 0.916 108 E HN 0.351 nan 8.360 nan 0.000 0.500 109 L N 0.112 121.498 121.223 0.273 0.000 2.599 109 L HA 0.113 4.453 4.340 0.000 0.000 0.230 109 L C 1.190 178.084 176.870 0.040 0.000 1.141 109 L CA 0.104 54.988 54.840 0.073 0.000 0.877 109 L CB -0.104 41.952 42.059 -0.004 0.000 1.009 109 L HN 0.217 nan 8.230 nan 0.000 0.447 110 G N 1.002 109.823 108.800 0.035 0.000 2.341 110 G HA2 -0.329 3.631 3.960 0.000 0.000 0.292 110 G HA3 -0.329 3.631 3.960 0.000 0.000 0.292 110 G C 0.062 174.935 174.900 -0.044 0.000 1.021 110 G CA 0.523 45.605 45.100 -0.031 0.000 0.905 110 G HN 0.349 nan 8.290 nan 0.000 0.508 111 K N -0.188 120.200 120.400 -0.020 0.000 2.422 111 K HA 0.616 4.936 4.320 0.000 0.000 0.251 111 K C -2.571 174.027 176.600 -0.003 0.000 0.933 111 K CA -2.243 54.030 56.287 -0.022 0.000 0.798 111 K CB 2.404 34.910 32.500 0.010 0.000 1.238 111 K HN -0.073 nan 8.250 nan 0.000 0.428 112 P HA 0.065 nan 4.420 nan 0.000 0.268 112 P C -1.111 176.210 177.300 0.036 0.000 1.204 112 P CA -0.381 62.712 63.100 -0.012 0.000 0.768 112 P CB 0.659 32.357 31.700 -0.003 0.000 0.842 113 V N 4.167 124.092 119.914 0.019 0.000 2.656 113 V HA 0.442 4.562 4.120 0.000 0.000 0.307 113 V C -0.168 175.974 176.094 0.081 0.000 1.051 113 V CA -0.825 61.530 62.300 0.092 0.000 0.893 113 V CB 2.500 34.438 31.823 0.192 0.000 0.999 113 V HN 0.331 nan 8.190 nan 0.000 0.426 114 V N 5.380 125.357 119.914 0.104 0.000 2.555 114 V HA 0.632 4.752 4.120 0.000 0.000 0.302 114 V C -0.588 175.582 176.094 0.126 0.000 1.038 114 V CA -0.335 62.026 62.300 0.101 0.000 0.887 114 V CB 2.156 34.031 31.823 0.085 0.000 0.991 114 V HN 0.647 nan 8.190 nan 0.000 0.434 115 V N 7.087 127.081 119.914 0.132 0.000 2.364 115 V HA 0.637 4.757 4.120 0.000 0.000 0.272 115 V C 0.634 176.790 176.094 0.104 0.000 1.036 115 V CA -0.002 62.376 62.300 0.130 0.000 0.880 115 V CB 1.288 33.197 31.823 0.142 0.000 0.991 115 V HN 1.086 nan 8.190 nan 0.000 0.460 116 A N 6.174 129.054 122.820 0.099 0.000 2.260 116 A HA 0.646 4.966 4.320 0.000 0.000 0.312 116 A C -0.619 177.022 177.584 0.093 0.000 1.321 116 A CA -0.363 51.726 52.037 0.087 0.000 0.928 116 A CB 0.309 19.359 19.000 0.083 0.000 1.158 116 A HN 0.747 nan 8.150 nan 0.000 0.542 117 L N 3.551 124.823 121.223 0.082 0.000 2.288 117 L HA 0.353 4.693 4.340 0.000 0.000 0.283 117 L C -0.041 176.876 176.870 0.079 0.000 1.072 117 L CA -0.074 54.816 54.840 0.084 0.000 0.862 117 L CB 0.009 42.111 42.059 0.070 0.000 1.245 117 L HN 0.780 nan 8.230 nan 0.000 0.432 118 N N 3.989 122.748 118.700 0.099 0.000 2.476 118 N HA 0.502 5.242 4.740 0.000 0.000 0.276 118 N C 0.429 176.005 175.510 0.111 0.000 1.204 118 N CA -0.254 52.860 53.050 0.107 0.000 0.974 118 N CB 0.862 39.429 38.487 0.133 0.000 1.204 118 N HN 0.478 nan 8.380 nan 0.000 0.543 119 M N -0.140 119.550 119.600 0.151 0.000 2.976 119 M HA -0.195 4.285 4.480 0.000 0.000 0.209 119 M C 0.420 176.783 176.300 0.105 0.000 0.579 119 M CA 0.417 55.814 55.300 0.162 0.000 0.783 119 M CB -2.031 30.630 32.600 0.101 0.000 2.807 119 M HN 0.581 nan 8.290 nan 0.000 0.362 120 M N 0.740 120.390 119.600 0.083 0.000 2.143 120 M HA -0.196 4.284 4.480 0.000 0.000 0.258 120 M C 1.923 178.261 176.300 0.062 0.000 1.071 120 M CA 2.719 58.052 55.300 0.054 0.000 1.088 120 M CB -1.079 31.543 32.600 0.037 0.000 1.360 120 M HN 0.584 nan 8.290 nan 0.000 0.404 121 D N -0.086 120.367 120.400 0.089 0.000 2.144 121 D HA -0.147 4.493 4.640 0.000 0.000 0.199 121 D C 1.994 178.353 176.300 0.099 0.000 0.984 121 D CA 1.269 55.326 54.000 0.095 0.000 0.834 121 D CB -0.719 40.159 40.800 0.130 0.000 0.955 121 D HN 0.431 nan 8.370 nan 0.000 0.465 122 I N 0.787 121.413 120.570 0.093 0.000 2.584 122 I HA -0.042 4.128 4.170 0.000 0.000 0.255 122 I C 2.687 178.845 176.117 0.069 0.000 1.145 122 I CA 0.635 61.982 61.300 0.079 0.000 1.462 122 I CB -0.253 37.768 38.000 0.035 0.000 1.102 122 I HN -0.008 nan 8.210 nan 0.000 0.433 123 A N 0.798 123.638 122.820 0.033 0.000 1.877 123 A HA -0.266 4.054 4.320 0.000 0.000 0.216 123 A C 2.321 179.914 177.584 0.016 0.000 1.186 123 A CA 1.924 53.961 52.037 -0.001 0.000 0.620 123 A CB -0.639 18.355 19.000 -0.008 0.000 0.822 123 A HN 0.472 nan 8.150 nan 0.000 0.443 124 E N -1.112 119.113 120.200 0.041 0.000 2.077 124 E HA -0.307 4.043 4.350 0.000 0.000 0.193 124 E C 1.879 178.511 176.600 0.054 0.000 0.989 124 E CA 1.556 57.980 56.400 0.041 0.000 0.800 124 E CB -0.266 29.464 29.700 0.049 0.000 0.746 124 E HN 0.822 nan 8.360 nan 0.000 0.452 125 H N 0.333 119.402 119.070 -0.003 0.000 2.387 125 H HA 0.029 4.585 4.556 0.000 0.000 0.299 125 H C 1.512 176.833 175.328 -0.012 0.000 1.090 125 H CA 1.608 57.654 56.048 -0.004 0.000 1.332 125 H CB 0.151 29.913 29.762 -0.001 0.000 1.386 125 H HN -0.005 nan 8.280 nan 0.000 0.516 126 R N -0.552 119.906 120.500 -0.070 0.000 2.319 126 R HA 0.132 4.472 4.340 0.000 0.000 0.204 126 R C 0.970 177.207 176.300 -0.105 0.000 0.954 126 R CA 0.495 56.520 56.100 -0.125 0.000 1.066 126 R CB 0.315 30.582 30.300 -0.054 0.000 0.991 126 R HN 0.550 nan 8.270 nan 0.000 0.486 127 G N 1.490 110.238 108.800 -0.086 0.000 2.153 127 G HA2 -0.288 3.672 3.960 0.000 0.000 0.252 127 G HA3 -0.288 3.672 3.960 0.000 0.000 0.252 127 G C 0.151 175.029 174.900 -0.038 0.000 0.994 127 G CA -0.046 45.019 45.100 -0.059 0.000 0.698 127 G HN 0.289 nan 8.290 nan 0.000 0.521 128 I N 1.838 122.387 120.570 -0.035 0.000 2.371 128 I HA 0.388 4.558 4.170 0.000 0.000 0.290 128 I C 0.365 176.474 176.117 -0.013 0.000 1.028 128 I CA -0.179 61.104 61.300 -0.028 0.000 1.345 128 I CB 1.365 39.340 38.000 -0.042 0.000 1.407 128 I HN 0.136 nan 8.210 nan 0.000 0.501 129 S N 7.352 123.048 115.700 -0.008 0.000 2.473 129 S HA 0.698 5.168 4.470 0.000 0.000 0.307 129 S C -0.418 174.184 174.600 0.004 0.000 1.094 129 S CA -0.677 57.523 58.200 -0.000 0.000 1.070 129 S CB 1.710 64.910 63.200 -0.001 0.000 1.019 129 S HN 0.370 nan 8.310 nan 0.000 0.480 130 I N 1.850 122.426 120.570 0.009 0.000 2.509 130 I HA 0.292 4.462 4.170 0.000 0.000 0.293 130 I C -0.698 175.429 176.117 0.016 0.000 1.020 130 I CA -0.622 60.687 61.300 0.015 0.000 1.088 130 I CB 1.854 39.866 38.000 0.020 0.000 1.267 130 I HN 0.540 nan 8.210 nan 0.000 0.430 131 D N 4.530 124.941 120.400 0.017 0.000 2.453 131 D HA 0.107 4.747 4.640 0.000 0.000 0.223 131 D C 1.014 177.328 176.300 0.023 0.000 1.183 131 D CA 0.167 54.178 54.000 0.017 0.000 0.933 131 D CB 1.018 41.827 40.800 0.014 0.000 1.038 131 D HN 0.513 nan 8.370 nan 0.000 0.513 132 T N 2.680 117.248 114.554 0.024 0.000 2.607 132 T HA -0.208 4.143 4.350 0.000 0.000 0.267 132 T C 1.427 176.145 174.700 0.029 0.000 1.049 132 T CA 1.297 63.414 62.100 0.029 0.000 1.162 132 T CB 0.042 68.926 68.868 0.027 0.000 0.863 132 T HN 0.367 nan 8.240 nan 0.000 0.424 133 E N 0.584 120.797 120.200 0.022 0.000 2.169 133 E HA -0.147 4.203 4.350 0.000 0.000 0.202 133 E C 2.115 178.728 176.600 0.022 0.000 1.016 133 E CA 1.417 57.828 56.400 0.019 0.000 0.817 133 E CB -0.176 29.533 29.700 0.014 0.000 0.736 133 E HN 0.304 nan 8.360 nan 0.000 0.462 134 K N -0.617 119.796 120.400 0.023 0.000 2.137 134 K HA 0.024 4.344 4.320 0.000 0.000 0.202 134 K C 1.851 178.471 176.600 0.033 0.000 1.052 134 K CA 0.299 56.600 56.287 0.024 0.000 0.961 134 K CB -0.227 32.285 32.500 0.019 0.000 0.741 134 K HN 0.062 nan 8.250 nan 0.000 0.452 135 L N 1.620 122.867 121.223 0.039 0.000 2.046 135 L HA -0.150 4.190 4.340 0.000 0.000 0.208 135 L C 1.946 178.855 176.870 0.066 0.000 1.077 135 L CA 1.840 56.712 54.840 0.054 0.000 0.747 135 L CB -0.487 41.606 42.059 0.057 0.000 0.896 135 L HN 0.279 nan 8.230 nan 0.000 0.432 136 E N -1.066 119.168 120.200 0.056 0.000 2.049 136 E HA -0.234 4.116 4.350 0.000 0.000 0.198 136 E C 2.127 178.756 176.600 0.048 0.000 1.007 136 E CA 1.838 58.271 56.400 0.055 0.000 0.809 136 E CB -0.094 29.629 29.700 0.038 0.000 0.749 136 E HN 0.534 nan 8.360 nan 0.000 0.450 137 S N 0.040 115.762 115.700 0.037 0.000 2.402 137 S HA -0.088 4.382 4.470 0.000 0.000 0.229 137 S C 1.889 176.512 174.600 0.038 0.000 1.021 137 S CA 0.709 58.926 58.200 0.028 0.000 0.974 137 S CB -0.090 63.122 63.200 0.020 0.000 0.800 137 S HN 0.230 nan 8.310 nan 0.000 0.484 138 L N 0.616 121.869 121.223 0.051 0.000 2.131 138 L HA 0.102 4.442 4.340 0.000 0.000 0.206 138 L C 1.951 178.877 176.870 0.092 0.000 1.087 138 L CA 0.787 55.662 54.840 0.059 0.000 0.767 138 L CB -0.289 41.801 42.059 0.052 0.000 0.917 138 L HN 0.275 nan 8.230 nan 0.000 0.441 139 L N -0.739 120.562 121.223 0.129 0.000 2.313 139 L HA 0.053 4.393 4.340 0.000 0.000 0.214 139 L C 1.683 178.654 176.870 0.167 0.000 1.119 139 L CA 0.772 55.761 54.840 0.249 0.000 0.809 139 L CB -0.555 41.702 42.059 0.329 0.000 0.933 139 L HN 0.502 nan 8.230 nan 0.000 0.449 140 G N -0.194 108.640 108.800 0.056 0.000 2.184 140 G HA2 -0.329 3.631 3.960 0.000 0.000 0.264 140 G HA3 -0.329 3.631 3.960 0.000 0.000 0.264 140 G C 0.307 175.150 174.900 -0.094 0.000 0.975 140 G CA 0.280 45.360 45.100 -0.033 0.000 0.642 140 G HN 0.507 nan 8.290 nan 0.000 0.536 141 C N -0.631 118.637 119.300 -0.054 0.000 2.822 141 C HA 0.941 5.401 4.460 0.000 0.000 0.341 141 C C 0.784 175.793 174.990 0.033 0.000 1.301 141 C CA -0.044 58.939 59.018 -0.058 0.000 1.706 141 C CB 1.569 29.244 27.740 -0.109 0.000 2.178 141 C HN 1.474 nan 8.230 nan 0.000 0.481 142 S N 0.663 116.385 115.700 0.036 0.000 2.525 142 S HA 0.666 5.136 4.470 0.000 0.000 0.278 142 S C -0.780 173.864 174.600 0.073 0.000 1.234 142 S CA -0.331 57.898 58.200 0.048 0.000 1.058 142 S CB 0.557 63.781 63.200 0.040 0.000 0.983 142 S HN 1.049 nan 8.310 nan 0.000 0.495 143 V N 6.003 125.957 119.914 0.067 0.000 2.444 143 V HA 0.483 4.603 4.120 0.000 0.000 0.294 143 V C -0.752 175.377 176.094 0.058 0.000 1.022 143 V CA -0.773 61.571 62.300 0.073 0.000 0.850 143 V CB 1.381 33.250 31.823 0.076 0.000 0.992 143 V HN 0.816 nan 8.190 nan 0.000 0.426 144 I N 6.775 127.381 120.570 0.060 0.000 2.390 144 I HA 0.413 4.583 4.170 0.000 0.000 0.283 144 I C -2.576 173.569 176.117 0.046 0.000 1.016 144 I CA -2.878 58.451 61.300 0.048 0.000 1.151 144 I CB 1.555 39.584 38.000 0.048 0.000 1.293 144 I HN 0.355 nan 8.210 nan 0.000 0.458 145 P HA 0.349 nan 4.420 nan 0.000 0.267 145 P C -0.421 176.892 177.300 0.022 0.000 1.205 145 P CA 0.142 63.262 63.100 0.032 0.000 0.765 145 P CB 0.624 32.339 31.700 0.025 0.000 0.828 146 I N -0.958 119.626 120.570 0.023 0.000 3.093 146 I HA 0.476 4.646 4.170 0.000 0.000 0.308 146 I C -1.281 174.830 176.117 -0.010 0.000 1.303 146 I CA -1.147 60.154 61.300 0.002 0.000 0.975 146 I CB 2.581 40.585 38.000 0.007 0.000 1.286 146 I HN 0.087 nan 8.210 nan 0.000 0.459 147 Q N 3.103 122.856 119.800 -0.078 0.000 2.798 147 Q HA 0.487 4.827 4.340 0.000 0.000 0.250 147 Q C 0.642 176.461 176.000 -0.302 0.000 1.006 147 Q CA -0.412 55.267 55.803 -0.206 0.000 0.759 147 Q CB 1.910 30.472 28.738 -0.294 0.000 1.201 147 Q HN 0.884 nan 8.270 nan 0.000 0.486 148 A N 2.106 124.868 122.820 -0.097 0.000 1.892 148 A HA -0.261 4.059 4.320 0.000 0.000 0.218 148 A C 1.783 179.336 177.584 -0.053 0.000 1.188 148 A CA 1.995 54.014 52.037 -0.029 0.000 0.631 148 A CB -0.703 18.342 19.000 0.075 0.000 0.822 148 A HN 0.851 nan 8.150 nan 0.000 0.447 149 H N -0.777 118.304 119.070 0.018 0.000 2.518 149 H HA 0.011 4.567 4.556 0.000 0.000 0.289 149 H C 0.916 176.247 175.328 0.006 0.000 1.051 149 H CA 1.517 57.574 56.048 0.015 0.000 1.280 149 H CB -0.255 29.518 29.762 0.018 0.000 1.380 149 H HN 0.529 nan 8.280 nan 0.000 0.566 150 K N 0.066 120.257 120.400 -0.349 0.000 2.414 150 K HA 0.085 4.405 4.320 0.000 0.000 0.204 150 K C 0.240 176.761 176.600 -0.131 0.000 1.026 150 K CA -0.191 55.983 56.287 -0.189 0.000 1.108 150 K CB 0.646 33.008 32.500 -0.231 0.000 0.855 150 K HN 0.121 nan 8.250 nan 0.000 0.517 151 N N 0.916 119.542 118.700 -0.123 0.000 2.828 151 N HA -0.200 4.540 4.740 0.000 0.000 0.248 151 N C -0.776 174.683 175.510 -0.085 0.000 1.044 151 N CA 0.668 53.665 53.050 -0.087 0.000 0.851 151 N CB -0.739 37.710 38.487 -0.063 0.000 1.136 151 N HN 0.165 nan 8.380 nan 0.000 0.572 152 I N 0.776 121.283 120.570 -0.106 0.000 2.352 152 I HA 0.278 4.448 4.170 0.000 0.000 0.290 152 I C 1.566 177.649 176.117 -0.056 0.000 1.036 152 I CA 1.254 62.509 61.300 -0.076 0.000 1.336 152 I CB 1.115 39.068 38.000 -0.078 0.000 1.407 152 I HN 0.272 nan 8.210 nan 0.000 0.497 153 G N 4.836 113.614 108.800 -0.038 0.000 2.213 153 G HA2 -0.254 3.706 3.960 0.000 0.000 0.236 153 G HA3 -0.254 3.706 3.960 0.000 0.000 0.236 153 G C 0.936 175.822 174.900 -0.023 0.000 0.991 153 G CA 0.009 45.096 45.100 -0.022 0.000 0.629 153 G HN 0.437 nan 8.290 nan 0.000 0.517 154 I N 2.194 122.739 120.570 -0.041 0.000 2.194 154 I HA -0.066 4.104 4.170 0.000 0.000 0.246 154 I C 0.497 176.588 176.117 -0.044 0.000 1.093 154 I CA 1.561 62.827 61.300 -0.058 0.000 1.355 154 I CB -1.883 36.063 38.000 -0.091 0.000 1.046 154 I HN 0.201 nan 8.210 nan 0.000 0.413 155 P HA -0.097 nan 4.420 nan 0.000 0.217 155 P C 1.608 178.911 177.300 0.005 0.000 1.150 155 P CA 1.918 65.010 63.100 -0.013 0.000 0.832 155 P CB -0.030 31.664 31.700 -0.010 0.000 0.787 156 A N -0.693 122.131 122.820 0.006 0.000 1.929 156 A HA -0.123 4.197 4.320 0.000 0.000 0.216 156 A C 2.118 179.720 177.584 0.029 0.000 1.176 156 A CA 1.195 53.244 52.037 0.020 0.000 0.628 156 A CB -1.597 17.412 19.000 0.016 0.000 0.816 156 A HN 0.159 nan 8.150 nan 0.000 0.444 157 L N -0.115 121.120 121.223 0.020 0.000 2.017 157 L HA -0.200 4.140 4.340 0.000 0.000 0.208 157 L C 2.435 179.332 176.870 0.045 0.000 1.073 157 L CA 2.388 57.247 54.840 0.032 0.000 0.745 157 L CB -0.774 41.294 42.059 0.016 0.000 0.894 157 L HN 0.494 nan 8.230 nan 0.000 0.432 158 Q N -1.081 118.738 119.800 0.031 0.000 2.096 158 Q HA -0.256 4.084 4.340 0.000 0.000 0.204 158 Q C 2.250 178.287 176.000 0.062 0.000 0.982 158 Q CA 1.908 57.753 55.803 0.069 0.000 0.850 158 Q CB -0.181 28.586 28.738 0.048 0.000 0.901 158 Q HN 0.553 nan 8.270 nan 0.000 0.422 159 Q N -0.334 119.496 119.800 0.051 0.000 2.124 159 Q HA -0.117 4.223 4.340 0.000 0.000 0.202 159 Q C 2.170 178.230 176.000 0.100 0.000 0.977 159 Q CA 1.221 57.062 55.803 0.064 0.000 0.850 159 Q CB -0.484 28.304 28.738 0.084 0.000 0.901 159 Q HN 0.236 nan 8.270 nan 0.000 0.429 160 S N 0.402 116.158 115.700 0.094 0.000 2.399 160 S HA -0.117 4.353 4.470 0.000 0.000 0.231 160 S C 1.775 176.420 174.600 0.075 0.000 1.022 160 S CA 0.545 58.807 58.200 0.105 0.000 0.983 160 S CB -0.059 63.188 63.200 0.078 0.000 0.803 160 S HN 0.236 nan 8.310 nan 0.000 0.480 161 L N 1.273 122.524 121.223 0.047 0.000 2.141 161 L HA 0.207 4.547 4.340 0.000 0.000 0.209 161 L C 2.010 178.845 176.870 -0.059 0.000 1.094 161 L CA 1.460 56.318 54.840 0.030 0.000 0.763 161 L CB -0.703 41.405 42.059 0.082 0.000 0.908 161 L HN 0.374 nan 8.230 nan 0.000 0.437 162 L N -1.407 119.715 121.223 -0.168 0.000 2.291 162 L HA -0.129 4.211 4.340 0.000 0.000 0.214 162 L C 1.348 177.879 176.870 -0.565 0.000 1.120 162 L CA 0.650 55.242 54.840 -0.414 0.000 0.799 162 L CB -0.250 41.485 42.059 -0.539 0.000 0.925 162 L HN 0.417 nan 8.230 nan 0.000 0.446 163 H N -2.847 116.202 119.070 -0.036 0.000 2.592 163 H HA 0.132 4.688 4.556 0.000 0.000 0.279 163 H C 0.232 175.551 175.328 -0.014 0.000 1.089 163 H CA -0.275 55.758 56.048 -0.025 0.000 1.150 163 H CB 0.030 29.780 29.762 -0.021 0.000 1.575 163 H HN 0.136 nan 8.280 nan 0.000 0.547 164 C N 3.578 122.904 119.300 0.043 0.000 2.518 164 C HA 0.177 4.637 4.460 0.000 0.000 0.456 164 C C 1.566 176.566 174.990 0.017 0.000 1.016 164 C CA 0.075 59.114 59.018 0.035 0.000 1.210 164 C CB -2.138 25.625 27.740 0.037 0.000 1.542 164 C HN 0.547 nan 8.230 nan 0.000 0.545 165 S N 2.186 117.897 115.700 0.018 0.000 2.589 165 S HA 0.104 4.574 4.470 0.000 0.000 0.235 165 S C 0.160 174.755 174.600 -0.008 0.000 1.051 165 S CA -0.258 57.947 58.200 0.008 0.000 0.978 165 S CB -0.060 63.152 63.200 0.021 0.000 0.929 165 S HN 0.889 nan 8.310 nan 0.000 0.523 166 Q N 2.340 122.129 119.800 -0.018 0.000 2.342 166 Q HA 0.496 4.836 4.340 0.000 0.000 0.267 166 Q C -1.038 174.923 176.000 -0.065 0.000 1.038 166 Q CA -1.045 54.734 55.803 -0.039 0.000 0.832 166 Q CB 1.474 30.189 28.738 -0.039 0.000 1.323 166 Q HN 0.294 nan 8.270 nan 0.000 0.448 167 K N 1.773 122.127 120.400 -0.076 0.000 2.397 167 K HA 0.197 4.517 4.320 0.000 0.000 0.265 167 K C -0.354 176.151 176.600 -0.159 0.000 0.982 167 K CA -0.354 55.870 56.287 -0.106 0.000 0.931 167 K CB 0.357 32.799 32.500 -0.096 0.000 0.943 167 K HN 0.457 nan 8.250 nan 0.000 0.501 168 I N 2.135 122.561 120.570 -0.240 0.000 2.362 168 I HA 0.172 4.342 4.170 0.000 0.000 0.289 168 I C -0.005 175.920 176.117 -0.320 0.000 0.994 168 I CA -0.984 60.083 61.300 -0.388 0.000 1.158 168 I CB 1.108 38.623 38.000 -0.808 0.000 1.315 168 I HN 0.647 nan 8.210 nan 0.000 0.451 169 K N 6.786 127.051 120.400 -0.224 0.000 2.489 169 K HA 0.149 4.470 4.320 0.000 0.000 0.278 169 K C -2.233 174.321 176.600 -0.078 0.000 1.000 169 K CA -0.995 55.208 56.287 -0.141 0.000 1.012 169 K CB -0.114 32.330 32.500 -0.094 0.000 0.903 169 K HN 0.307 nan 8.250 nan 0.000 0.485 170 P HA -0.015 nan 4.420 nan 0.000 0.270 170 P C -0.513 176.872 177.300 0.143 0.000 1.223 170 P CA -0.192 62.989 63.100 0.134 0.000 0.785 170 P CB 0.447 32.226 31.700 0.132 0.000 0.923 171 L N 1.654 123.000 121.223 0.204 0.000 2.534 171 L HA 0.027 4.367 4.340 0.000 0.000 0.271 171 L C 1.168 178.082 176.870 0.075 0.000 1.178 171 L CA -0.035 54.882 54.840 0.128 0.000 0.907 171 L CB -0.329 41.779 42.059 0.082 0.000 1.164 171 L HN 0.362 nan 8.230 nan 0.000 0.482 172 K N 4.799 125.235 120.400 0.059 0.000 2.395 172 K HA 0.201 4.521 4.320 0.000 0.000 0.283 172 K C -0.551 176.069 176.600 0.032 0.000 1.068 172 K CA -0.093 56.220 56.287 0.043 0.000 1.039 172 K CB 0.173 32.694 32.500 0.034 0.000 0.924 172 K HN 0.454 nan 8.250 nan 0.000 0.468 173 L N 2.544 123.782 121.223 0.025 0.000 2.416 173 L HA 0.278 4.618 4.340 0.000 0.000 0.262 173 L C 0.153 177.032 176.870 0.015 0.000 1.093 173 L CA -0.861 53.986 54.840 0.012 0.000 0.801 173 L CB 1.776 43.831 42.059 -0.007 0.000 1.191 173 L HN 0.521 nan 8.230 nan 0.000 0.459 174 S N 2.105 117.815 115.700 0.016 0.000 2.461 174 S HA 0.619 5.089 4.470 0.000 0.000 0.322 174 S C -0.423 174.184 174.600 0.012 0.000 1.063 174 S CA -0.470 57.740 58.200 0.016 0.000 1.120 174 S CB 0.325 63.538 63.200 0.022 0.000 0.968 174 S HN 0.290 nan 8.310 nan 0.000 0.467 175 L N 2.207 123.433 121.223 0.005 0.000 2.323 175 L HA 0.581 4.922 4.340 0.000 0.000 0.265 175 L C 0.625 177.494 176.870 -0.001 0.000 1.012 175 L CA -0.854 53.985 54.840 -0.001 0.000 0.820 175 L CB 2.022 44.073 42.059 -0.013 0.000 1.334 175 L HN 0.621 nan 8.230 nan 0.000 0.427 176 S N -0.094 115.604 115.700 -0.004 0.000 2.584 176 S HA 0.122 4.592 4.470 0.000 0.000 0.270 176 S C 1.044 175.640 174.600 -0.008 0.000 1.346 176 S CA -0.806 57.392 58.200 -0.004 0.000 1.018 176 S CB 1.280 64.477 63.200 -0.005 0.000 0.899 176 S HN 0.345 nan 8.310 nan 0.000 0.542 177 V N 2.284 122.194 119.914 -0.006 0.000 2.392 177 V HA -0.196 3.924 4.120 0.000 0.000 0.249 177 V C 2.951 179.038 176.094 -0.013 0.000 1.059 177 V CA 2.251 64.547 62.300 -0.008 0.000 1.051 177 V CB -1.917 29.903 31.823 -0.005 0.000 0.658 177 V HN 1.033 nan 8.190 nan 0.000 0.455 178 A N 0.290 123.102 122.820 -0.013 0.000 1.869 178 A HA -0.264 4.056 4.320 0.000 0.000 0.218 178 A C 2.422 179.991 177.584 -0.026 0.000 1.203 178 A CA 2.780 54.806 52.037 -0.017 0.000 0.638 178 A CB -0.981 18.010 19.000 -0.015 0.000 0.831 178 A HN 0.615 nan 8.150 nan 0.000 0.450 179 A N -1.684 121.119 122.820 -0.027 0.000 1.929 179 A HA -0.076 4.244 4.320 0.000 0.000 0.216 179 A C 2.136 179.691 177.584 -0.048 0.000 1.176 179 A CA 1.943 53.956 52.037 -0.039 0.000 0.628 179 A CB -0.451 18.528 19.000 -0.036 0.000 0.816 179 A HN 0.568 nan 8.150 nan 0.000 0.444 180 Q N -0.797 118.982 119.800 -0.036 0.000 2.119 180 Q HA -0.162 4.178 4.340 0.000 0.000 0.201 180 Q C 2.170 178.147 176.000 -0.038 0.000 0.972 180 Q CA 1.727 57.509 55.803 -0.036 0.000 0.847 180 Q CB -0.217 28.511 28.738 -0.018 0.000 0.903 180 Q HN 0.541 nan 8.270 nan 0.000 0.433 181 Q N -0.195 119.587 119.800 -0.030 0.000 2.123 181 Q HA -0.022 4.318 4.340 0.000 0.000 0.199 181 Q C 2.102 178.079 176.000 -0.039 0.000 0.966 181 Q CA 1.058 56.844 55.803 -0.027 0.000 0.845 181 Q CB -0.113 28.614 28.738 -0.019 0.000 0.907 181 Q HN 0.512 nan 8.270 nan 0.000 0.439 182 I N 0.379 120.920 120.570 -0.049 0.000 2.163 182 I HA -0.316 3.854 4.170 0.000 0.000 0.243 182 I C 2.240 178.304 176.117 -0.088 0.000 1.085 182 I CA 0.973 62.235 61.300 -0.063 0.000 1.347 182 I CB -0.356 37.604 38.000 -0.067 0.000 1.044 182 I HN 0.160 nan 8.210 nan 0.000 0.408 183 L N 0.597 121.758 121.223 -0.104 0.000 2.079 183 L HA -0.255 4.085 4.340 0.000 0.000 0.210 183 L C 2.251 179.046 176.870 -0.126 0.000 1.081 183 L CA 1.333 56.084 54.840 -0.149 0.000 0.752 183 L CB -0.705 41.252 42.059 -0.169 0.000 0.896 183 L HN 0.409 nan 8.230 nan 0.000 0.433 184 N N -0.329 118.327 118.700 -0.073 0.000 2.250 184 N HA -0.137 4.603 4.740 0.000 0.000 0.181 184 N C 1.359 176.849 175.510 -0.033 0.000 1.017 184 N CA 1.114 54.140 53.050 -0.040 0.000 0.866 184 N CB -0.241 38.238 38.487 -0.014 0.000 0.985 184 N HN 0.282 nan 8.380 nan 0.000 0.429 185 D N 0.685 121.062 120.400 -0.038 0.000 2.269 185 D HA -0.001 4.639 4.640 0.000 0.000 0.208 185 D C 1.965 178.243 176.300 -0.036 0.000 0.963 185 D CA 0.165 54.148 54.000 -0.028 0.000 0.864 185 D CB 0.064 40.849 40.800 -0.026 0.000 0.936 185 D HN 0.194 nan 8.370 nan 0.000 0.505 186 L N 0.317 121.499 121.223 -0.068 0.000 2.162 186 L HA -0.031 4.309 4.340 0.000 0.000 0.205 186 L C 2.257 179.080 176.870 -0.079 0.000 1.086 186 L CA 0.814 55.602 54.840 -0.087 0.000 0.778 186 L CB 0.081 42.056 42.059 -0.141 0.000 0.928 186 L HN -0.038 nan 8.230 nan 0.000 0.446 187 E N 0.059 120.211 120.200 -0.080 0.000 2.031 187 E HA -0.252 4.098 4.350 0.000 0.000 0.193 187 E C 1.753 178.363 176.600 0.016 0.000 0.994 187 E CA 1.457 57.831 56.400 -0.043 0.000 0.800 187 E CB 0.098 29.776 29.700 -0.036 0.000 0.752 187 E HN 0.414 nan 8.360 nan 0.000 0.447 188 N N 0.655 119.366 118.700 0.018 0.000 2.149 188 N HA -0.188 4.552 4.740 0.000 0.000 0.188 188 N C 1.738 177.279 175.510 0.052 0.000 1.019 188 N CA 0.995 54.069 53.050 0.040 0.000 0.857 188 N CB -0.301 38.203 38.487 0.029 0.000 0.997 188 N HN 0.309 nan 8.380 nan 0.000 0.426 189 Q N 0.287 120.110 119.800 0.039 0.000 2.079 189 Q HA -0.007 4.333 4.340 0.000 0.000 0.200 189 Q C 2.105 178.169 176.000 0.106 0.000 0.974 189 Q CA 0.721 56.558 55.803 0.058 0.000 0.840 189 Q CB 0.031 28.790 28.738 0.036 0.000 0.898 189 Q HN 0.363 nan 8.270 nan 0.000 0.430 190 L N 0.203 121.479 121.223 0.089 0.000 2.027 190 L HA -0.214 4.127 4.340 0.000 0.000 0.206 190 L C 2.436 179.497 176.870 0.320 0.000 1.074 190 L CA 0.909 55.842 54.840 0.154 0.000 0.745 190 L CB -0.425 41.573 42.059 -0.101 0.000 0.898 190 L HN 0.260 nan 8.230 nan 0.000 0.433 191 I N -0.730 119.964 120.570 0.207 0.000 2.151 191 I HA -0.377 3.793 4.170 0.000 0.000 0.243 191 I C 2.816 179.034 176.117 0.169 0.000 1.080 191 I CA 1.648 63.068 61.300 0.200 0.000 1.339 191 I CB -0.268 37.812 38.000 0.134 0.000 1.039 191 I HN 0.235 nan 8.210 nan 0.000 0.409 192 S N 0.181 115.962 115.700 0.135 0.000 2.419 192 S HA -0.162 4.308 4.470 0.000 0.000 0.233 192 S C 1.906 176.572 174.600 0.110 0.000 1.016 192 S CA 1.270 59.531 58.200 0.102 0.000 0.974 192 S CB -0.115 63.132 63.200 0.078 0.000 0.786 192 S HN 0.325 nan 8.310 nan 0.000 0.492 193 K N -0.478 120.023 120.400 0.168 0.000 2.432 193 K HA 0.120 4.440 4.320 0.000 0.000 0.196 193 K C 1.105 177.744 176.600 0.066 0.000 1.038 193 K CA 0.628 57.004 56.287 0.148 0.000 0.986 193 K CB 0.093 32.746 32.500 0.254 0.000 0.782 193 K HN 0.487 nan 8.250 nan 0.000 0.485 194 G N 0.017 108.865 108.800 0.080 0.000 2.173 194 G HA2 -0.193 3.767 3.960 0.000 0.000 0.142 194 G HA3 -0.193 3.767 3.960 0.000 0.000 0.142 194 G C -0.528 174.345 174.900 -0.046 0.000 1.019 194 G CA -0.708 44.383 45.100 -0.015 0.000 0.699 194 G HN 0.122 nan 8.290 nan 0.000 0.495 195 Y N 2.133 122.489 120.300 0.093 0.000 2.336 195 Y HA 0.429 4.979 4.550 0.000 0.000 0.331 195 Y C 1.503 177.480 175.900 0.128 0.000 1.211 195 Y CA 0.032 58.214 58.100 0.137 0.000 1.346 195 Y CB 0.712 39.329 38.460 0.261 0.000 1.271 195 Y HN 0.243 nan 8.280 nan 0.000 0.538 196 K N 1.852 122.410 120.400 0.262 0.000 2.527 196 K HA -0.079 4.241 4.320 0.000 0.000 0.278 196 K C 0.535 177.293 176.600 0.263 0.000 0.981 196 K CA -0.112 56.295 56.287 0.201 0.000 1.009 196 K CB 0.439 33.025 32.500 0.144 0.000 0.895 196 K HN 0.730 nan 8.250 nan 0.000 0.493 197 N N 1.295 120.101 118.700 0.176 0.000 2.036 197 N HA -0.220 4.520 4.740 0.000 0.000 0.195 197 N C 1.660 177.286 175.510 0.193 0.000 1.037 197 N CA 2.157 55.305 53.050 0.164 0.000 0.855 197 N CB -0.111 38.438 38.487 0.103 0.000 1.033 197 N HN 0.756 nan 8.380 nan 0.000 0.423 198 S N 0.399 116.202 115.700 0.172 0.000 2.382 198 S HA -0.144 4.326 4.470 0.000 0.000 0.228 198 S C 1.797 176.563 174.600 0.276 0.000 1.027 198 S CA 0.718 59.024 58.200 0.177 0.000 0.991 198 S CB -0.718 62.546 63.200 0.107 0.000 0.823 198 S HN 0.400 nan 8.310 nan 0.000 0.469 199 F N 2.741 122.798 119.950 0.177 0.000 2.367 199 F HA 0.301 4.828 4.527 0.000 0.000 0.298 199 F C 2.395 178.346 175.800 0.252 0.000 1.094 199 F CA 0.343 58.477 58.000 0.224 0.000 1.409 199 F CB -0.595 38.510 39.000 0.175 0.000 1.064 199 F HN 0.255 nan 8.300 nan 0.000 0.528 200 A N -0.263 122.704 122.820 0.245 0.000 1.902 200 A HA -0.243 4.077 4.320 0.000 0.000 0.217 200 A C 2.076 179.674 177.584 0.023 0.000 1.181 200 A CA 1.797 53.892 52.037 0.096 0.000 0.623 200 A CB -1.561 17.540 19.000 0.169 0.000 0.818 200 A HN 0.616 nan 8.150 nan 0.000 0.443 201 Y N -1.593 118.712 120.300 0.009 0.000 2.109 201 Y HA -0.236 4.314 4.550 0.000 0.000 0.285 201 Y C 2.314 178.190 175.900 -0.039 0.000 1.131 201 Y CA 2.209 60.304 58.100 -0.008 0.000 1.121 201 Y CB -0.639 37.840 38.460 0.032 0.000 0.987 201 Y HN 0.400 nan 8.280 nan 0.000 0.495 202 Y N -0.435 119.944 120.300 0.131 0.000 2.081 202 Y HA -0.356 4.195 4.550 0.000 0.000 0.280 202 Y C 2.232 178.018 175.900 -0.191 0.000 1.163 202 Y CA 2.245 60.346 58.100 0.002 0.000 1.135 202 Y CB -1.036 37.439 38.460 0.025 0.000 0.970 202 Y HN 0.252 nan 8.280 nan 0.000 0.498 203 F N 0.635 120.257 119.950 -0.546 0.000 2.293 203 F HA -0.131 4.396 4.527 0.000 0.000 0.300 203 F C 2.761 178.269 175.800 -0.487 0.000 1.086 203 F CA 1.249 58.843 58.000 -0.675 0.000 1.375 203 F CB -0.823 37.538 39.000 -1.065 0.000 1.045 203 F HN 0.250 nan 8.300 nan 0.000 0.516 204 S N -0.097 115.350 115.700 -0.422 0.000 2.368 204 S HA -0.183 4.287 4.470 0.000 0.000 0.224 204 S C 2.186 176.511 174.600 -0.458 0.000 1.029 204 S CA 0.850 58.795 58.200 -0.425 0.000 0.988 204 S CB -0.380 62.619 63.200 -0.335 0.000 0.838 204 S HN 0.243 nan 8.310 nan 0.000 0.462 205 R N 1.549 121.747 120.500 -0.502 0.000 2.073 205 R HA 0.198 4.538 4.340 0.000 0.000 0.234 205 R C 2.742 178.782 176.300 -0.433 0.000 1.134 205 R CA 1.468 57.299 56.100 -0.448 0.000 0.952 205 R CB -0.508 29.524 30.300 -0.447 0.000 0.850 205 R HN 0.368 nan 8.270 nan 0.000 0.433 206 R N 0.055 120.230 120.500 -0.541 0.000 2.081 206 R HA -0.077 4.263 4.340 0.000 0.000 0.235 206 R C 2.060 178.084 176.300 -0.460 0.000 1.131 206 R CA 0.910 56.723 56.100 -0.479 0.000 0.960 206 R CB -0.975 29.027 30.300 -0.496 0.000 0.856 206 R HN 0.163 nan 8.270 nan 0.000 0.436 207 L N 0.961 121.796 121.223 -0.647 0.000 1.971 207 L HA -0.131 4.209 4.340 0.000 0.000 0.215 207 L C 2.471 179.138 176.870 -0.338 0.000 1.072 207 L CA 2.085 56.581 54.840 -0.572 0.000 0.758 207 L CB -1.395 40.257 42.059 -0.678 0.000 0.889 207 L HN 0.189 nan 8.230 nan 0.000 0.433 208 A N -1.053 121.582 122.820 -0.308 0.000 1.986 208 A HA -0.251 4.069 4.320 0.000 0.000 0.220 208 A C 2.017 179.499 177.584 -0.169 0.000 1.171 208 A CA 1.808 53.716 52.037 -0.214 0.000 0.640 208 A CB -0.642 18.233 19.000 -0.209 0.000 0.811 208 A HN 0.582 nan 8.150 nan 0.000 0.451 209 E N -1.235 118.853 120.200 -0.187 0.000 2.512 209 E HA 0.275 4.625 4.350 0.000 0.000 0.195 209 E C 0.921 177.463 176.600 -0.097 0.000 1.083 209 E CA 0.293 56.621 56.400 -0.119 0.000 0.873 209 E CB -0.350 29.282 29.700 -0.113 0.000 0.897 209 E HN 0.766 nan 8.360 nan 0.000 0.514 210 G N 2.332 111.057 108.800 -0.125 0.000 2.212 210 G HA2 -0.263 3.697 3.960 0.000 0.000 0.255 210 G HA3 -0.263 3.697 3.960 0.000 0.000 0.255 210 G C -0.400 174.447 174.900 -0.087 0.000 1.062 210 G CA 0.237 45.281 45.100 -0.094 0.000 0.815 210 G HN 0.381 nan 8.290 nan 0.000 0.497 211 D N 0.950 121.269 120.400 -0.134 0.000 2.256 211 D HA 0.481 5.121 4.640 0.000 0.000 0.250 211 D C 1.306 177.569 176.300 -0.062 0.000 1.093 211 D CA 0.557 54.504 54.000 -0.088 0.000 0.882 211 D CB 0.904 41.637 40.800 -0.111 0.000 1.185 211 D HN 0.298 nan 8.370 nan 0.000 0.437 233 N N 2.343 121.037 118.700 -0.011 0.000 2.518 233 N HA 0.077 4.817 4.740 0.000 0.000 0.266 233 N C 1.005 176.504 175.510 -0.018 0.000 1.196 233 N CA -0.322 52.719 53.050 -0.016 0.000 0.947 233 N CB 1.115 39.593 38.487 -0.015 0.000 1.098 233 N HN 0.629 nan 8.380 nan 0.000 0.450 234 L N 3.182 124.387 121.223 -0.030 0.000 2.046 234 L HA -0.174 4.166 4.340 0.000 0.000 0.208 234 L C 1.629 178.476 176.870 -0.038 0.000 1.077 234 L CA 1.910 56.726 54.840 -0.040 0.000 0.747 234 L CB -0.867 41.157 42.059 -0.059 0.000 0.896 234 L HN 0.690 nan 8.230 nan 0.000 0.432 235 D N -1.544 118.834 120.400 -0.037 0.000 2.158 235 D HA -0.208 4.432 4.640 0.000 0.000 0.197 235 D C 1.769 178.076 176.300 0.011 0.000 0.995 235 D CA 1.781 55.766 54.000 -0.025 0.000 0.846 235 D CB -0.704 40.081 40.800 -0.024 0.000 0.941 235 D HN 0.260 nan 8.370 nan 0.000 0.456 236 V N 0.405 120.327 119.914 0.014 0.000 2.346 236 V HA -0.110 4.010 4.120 0.000 0.000 0.244 236 V C 2.669 178.791 176.094 0.046 0.000 1.037 236 V CA 0.972 63.294 62.300 0.037 0.000 1.029 236 V CB -0.606 31.229 31.823 0.021 0.000 0.663 236 V HN 0.281 nan 8.190 nan 0.000 0.454 237 L N -0.442 120.793 121.223 0.021 0.000 2.042 237 L HA -0.199 4.142 4.340 0.000 0.000 0.210 237 L C 2.488 179.371 176.870 0.022 0.000 1.076 237 L CA 1.655 56.506 54.840 0.019 0.000 0.749 237 L CB -0.651 41.408 42.059 -0.001 0.000 0.893 237 L HN 0.318 nan 8.230 nan 0.000 0.432 238 L N -0.339 120.885 121.223 0.001 0.000 1.994 238 L HA -0.214 4.126 4.340 0.000 0.000 0.208 238 L C 2.932 179.813 176.870 0.017 0.000 1.071 238 L CA 1.291 56.119 54.840 -0.019 0.000 0.745 238 L CB -0.832 41.192 42.059 -0.059 0.000 0.892 238 L HN 0.233 nan 8.230 nan 0.000 0.431 239 A N 0.380 123.254 122.820 0.090 0.000 1.842 239 A HA -0.309 4.011 4.320 0.000 0.000 0.217 239 A C 1.945 179.700 177.584 0.285 0.000 1.206 239 A CA 2.333 54.503 52.037 0.222 0.000 0.630 239 A CB -0.938 18.262 19.000 0.334 0.000 0.839 239 A HN 0.414 nan 8.150 nan 0.000 0.447 240 D N -0.058 120.501 120.400 0.265 0.000 2.154 240 D HA -0.214 4.426 4.640 0.000 0.000 0.190 240 D C 2.185 178.597 176.300 0.187 0.000 1.003 240 D CA 2.076 56.223 54.000 0.245 0.000 0.849 240 D CB -0.749 40.127 40.800 0.126 0.000 0.942 240 D HN 0.483 nan 8.370 nan 0.000 0.446 241 A N 0.448 123.326 122.820 0.096 0.000 1.940 241 A HA -0.225 4.095 4.320 0.000 0.000 0.219 241 A C 2.206 179.805 177.584 0.026 0.000 1.176 241 A CA 1.954 54.022 52.037 0.052 0.000 0.631 241 A CB -0.540 18.468 19.000 0.015 0.000 0.814 241 A HN 0.171 nan 8.150 nan 0.000 0.446 242 R N -1.872 118.607 120.500 -0.035 0.000 2.075 242 R HA -0.126 4.214 4.340 0.000 0.000 0.232 242 R C 1.942 178.174 176.300 -0.113 0.000 1.126 242 R CA 1.692 57.697 56.100 -0.159 0.000 0.963 242 R CB -0.396 29.688 30.300 -0.360 0.000 0.858 242 R HN 0.638 nan 8.270 nan 0.000 0.435 243 Y N 0.510 120.902 120.300 0.152 0.000 2.181 243 Y HA -0.210 4.340 4.550 0.000 0.000 0.288 243 Y C 2.593 178.578 175.900 0.142 0.000 1.146 243 Y CA 1.486 59.680 58.100 0.158 0.000 1.164 243 Y CB -0.198 38.334 38.460 0.121 0.000 0.982 243 Y HN 0.184 nan 8.280 nan 0.000 0.515 244 Q N 0.070 120.021 119.800 0.251 0.000 2.077 244 Q HA -0.240 4.100 4.340 0.000 0.000 0.206 244 Q C 2.308 178.401 176.000 0.155 0.000 0.989 244 Q CA 1.464 57.383 55.803 0.194 0.000 0.853 244 Q CB -0.089 28.726 28.738 0.128 0.000 0.907 244 Q HN 0.191 nan 8.270 nan 0.000 0.418 245 K N 0.607 121.066 120.400 0.100 0.000 2.062 245 K HA -0.058 4.262 4.320 0.000 0.000 0.205 245 K C 1.943 178.586 176.600 0.071 0.000 1.051 245 K CA 0.850 57.175 56.287 0.062 0.000 0.941 245 K CB -0.193 32.322 32.500 0.026 0.000 0.719 245 K HN 0.210 nan 8.250 nan 0.000 0.440 246 I N 0.019 120.641 120.570 0.086 0.000 2.179 246 I HA -0.298 3.872 4.170 0.000 0.000 0.242 246 I C 2.469 178.689 176.117 0.171 0.000 1.088 246 I CA 1.468 62.831 61.300 0.106 0.000 1.357 246 I CB -0.382 37.693 38.000 0.125 0.000 1.051 246 I HN 0.215 nan 8.210 nan 0.000 0.409 247 H N 1.099 120.234 119.070 0.109 0.000 2.389 247 H HA -0.113 4.443 4.556 0.000 0.000 0.299 247 H C 2.015 177.383 175.328 0.068 0.000 1.081 247 H CA 1.675 57.783 56.048 0.099 0.000 1.345 247 H CB 0.027 29.858 29.762 0.114 0.000 1.393 247 H HN 0.334 nan 8.280 nan 0.000 0.520 248 E N -0.288 119.898 120.200 -0.022 0.000 2.150 248 E HA -0.097 4.253 4.350 0.000 0.000 0.193 248 E C 2.254 178.824 176.600 -0.049 0.000 0.985 248 E CA 1.206 57.556 56.400 -0.083 0.000 0.814 248 E CB 0.034 29.724 29.700 -0.016 0.000 0.752 248 E HN 0.516 nan 8.360 nan 0.000 0.466 249 I N 0.295 120.868 120.570 0.005 0.000 2.252 249 I HA -0.235 3.935 4.170 0.000 0.000 0.245 249 I C 2.200 178.326 176.117 0.014 0.000 1.102 249 I CA 0.732 62.044 61.300 0.018 0.000 1.385 249 I CB -0.093 37.932 38.000 0.041 0.000 1.064 249 I HN 0.004 nan 8.210 nan 0.000 0.414 250 V N 0.448 120.381 119.914 0.032 0.000 2.358 250 V HA -0.251 3.869 4.120 0.000 0.000 0.246 250 V C 2.465 178.555 176.094 -0.006 0.000 1.047 250 V CA 2.353 64.681 62.300 0.048 0.000 1.035 250 V CB -0.925 30.977 31.823 0.131 0.000 0.658 250 V HN 0.466 nan 8.190 nan 0.000 0.452 251 T N 0.365 114.857 114.554 -0.104 0.000 2.803 251 T HA -0.140 4.210 4.350 0.000 0.000 0.269 251 T C 1.678 176.341 174.700 -0.062 0.000 1.052 251 T CA 1.163 63.186 62.100 -0.129 0.000 1.136 251 T CB -0.264 68.440 68.868 -0.274 0.000 0.864 251 T HN 0.178 nan 8.240 nan 0.000 0.467 252 L N 0.042 121.237 121.223 -0.046 0.000 2.554 252 L HA 0.200 4.540 4.340 0.000 0.000 0.226 252 L C 1.863 178.730 176.870 -0.006 0.000 1.137 252 L CA 0.815 55.642 54.840 -0.022 0.000 0.863 252 L CB 0.068 42.119 42.059 -0.014 0.000 0.985 252 L HN 0.108 nan 8.230 nan 0.000 0.451 253 V N -2.184 117.731 119.914 0.001 0.000 3.408 253 V HA 0.191 4.311 4.120 0.000 0.000 0.263 253 V C 0.264 176.365 176.094 0.012 0.000 1.503 253 V CA -0.118 62.188 62.300 0.012 0.000 1.046 253 V CB 0.919 32.756 31.823 0.022 0.000 0.851 253 V HN 0.356 nan 8.190 nan 0.000 0.435 254 Q N 1.576 121.382 119.800 0.011 0.000 2.310 254 Q HA 0.412 4.752 4.340 0.000 0.000 0.270 254 Q C -1.038 174.967 176.000 0.008 0.000 1.025 254 Q CA -0.524 55.286 55.803 0.012 0.000 0.772 254 Q CB 1.557 30.308 28.738 0.022 0.000 1.253 254 Q HN 0.336 nan 8.270 nan 0.000 0.450 255 K N 3.139 123.541 120.400 0.004 0.000 2.130 255 K HA 0.445 4.765 4.320 0.000 0.000 0.268 255 K C -0.642 175.956 176.600 -0.002 0.000 0.983 255 K CA -0.576 55.712 56.287 0.002 0.000 0.893 255 K CB 1.928 34.427 32.500 -0.001 0.000 1.066 255 K HN 0.420 nan 8.250 nan 0.000 0.450 256 K N 0.000 120.398 120.400 -0.003 0.000 2.780 256 K HA 0.000 4.320 4.320 0.000 0.000 0.191 256 K CA 0.000 56.281 56.287 -0.010 0.000 0.838 256 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 256 K HN 0.000 nan 8.250 nan 0.000 0.543