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 3pcc_1_E DATA FIRST_RESID 1 DATA SEQUENCE PIELLPETPS QTAGPYVHIG LALEAAGNPT RDQEIWNRLA KPDAPGEHIL DATA SEQUENCE LLGQVYDGNG HLVRDSFLEV WQADANGEYQ DAYNLENAFN SFGRTATTFD DATA SEQUENCE AGEWTLHTVK PGVVNNAAGV PMAPHINISL FARGINIHLH TRLYFDDEAQ DATA SEQUENCE ANAKCPVLNL IEQPQRRETL IAKRCEVDGK TAYRFDIRIQ GEGETVFFDF 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.302 177.300 0.003 0.000 1.155 1 P CA 0.000 63.102 63.100 0.003 0.000 0.800 1 P CB 0.000 31.702 31.700 0.004 0.000 0.726 2 I N 1.482 122.055 120.570 0.004 0.000 2.496 2 I HA 0.201 4.370 4.170 -0.000 0.000 0.285 2 I C 0.389 176.508 176.117 0.004 0.000 1.080 2 I CA 0.106 61.408 61.300 0.004 0.000 1.404 2 I CB 0.263 38.265 38.000 0.004 0.000 1.403 2 I HN 0.283 nan 8.210 nan 0.000 0.539 3 E N 5.827 126.029 120.200 0.003 0.000 2.187 3 E HA 0.431 4.780 4.350 -0.000 0.000 0.268 3 E C -0.575 176.027 176.600 0.003 0.000 0.896 3 E CA -0.912 55.490 56.400 0.003 0.000 0.766 3 E CB 2.729 32.430 29.700 0.003 0.000 1.142 3 E HN 0.210 nan 8.360 nan 0.000 0.408 4 L N 1.464 122.690 121.223 0.004 0.000 2.657 4 L HA 0.392 4.732 4.340 -0.000 0.000 0.240 4 L C 0.504 177.376 176.870 0.004 0.000 1.151 4 L CA -0.634 54.209 54.840 0.004 0.000 0.831 4 L CB 0.124 42.186 42.059 0.005 0.000 1.539 4 L HN 0.452 nan 8.230 nan 0.000 0.511 5 L N 1.070 122.295 121.223 0.003 0.000 2.439 5 L HA 0.218 4.558 4.340 -0.000 0.000 0.269 5 L C -1.878 174.994 176.870 0.004 0.000 1.179 5 L CA -1.477 53.365 54.840 0.003 0.000 0.828 5 L CB -0.044 42.017 42.059 0.002 0.000 1.106 5 L HN 0.468 nan 8.230 nan 0.000 0.467 6 P HA 0.151 nan 4.420 nan 0.000 0.284 6 P C -0.736 176.568 177.300 0.006 0.000 1.253 6 P CA -0.577 62.526 63.100 0.005 0.000 0.800 6 P CB 0.723 32.425 31.700 0.003 0.000 0.961 7 E N 1.297 121.502 120.200 0.009 0.000 2.398 7 E HA 0.071 4.420 4.350 -0.000 0.000 0.263 7 E C -0.458 176.150 176.600 0.012 0.000 1.046 7 E CA -0.179 56.228 56.400 0.012 0.000 0.908 7 E CB 0.434 30.145 29.700 0.018 0.000 0.963 7 E HN 0.358 nan 8.360 nan 0.000 0.431 8 T N 5.850 120.412 114.554 0.013 0.000 2.902 8 T HA 0.117 4.467 4.350 -0.000 0.000 0.301 8 T C -2.147 172.564 174.700 0.019 0.000 1.012 8 T CA -0.970 61.137 62.100 0.012 0.000 1.151 8 T CB 0.426 69.300 68.868 0.011 0.000 0.946 8 T HN 0.406 nan 8.240 nan 0.000 0.542 9 P HA 0.234 nan 4.420 nan 0.000 0.275 9 P C -0.138 177.178 177.300 0.027 0.000 1.227 9 P CA -0.451 62.659 63.100 0.017 0.000 0.781 9 P CB 0.608 32.313 31.700 0.009 0.000 0.906 10 S N 1.832 117.555 115.700 0.038 0.000 2.600 10 S HA 0.221 4.691 4.470 -0.000 0.000 0.265 10 S C -0.404 174.221 174.600 0.041 0.000 1.325 10 S CA -0.276 57.961 58.200 0.062 0.000 1.002 10 S CB -0.070 63.179 63.200 0.081 0.000 0.921 10 S HN 0.371 nan 8.310 nan 0.000 0.554 11 Q N 1.046 120.876 119.800 0.050 0.000 2.418 11 Q HA 0.244 4.583 4.340 -0.000 0.000 0.282 11 Q C -0.563 175.466 176.000 0.049 0.000 1.044 11 Q CA -0.598 55.224 55.803 0.032 0.000 0.813 11 Q CB 1.590 30.337 28.738 0.014 0.000 1.428 11 Q HN 0.785 nan 8.270 nan 0.000 0.402 12 T N 0.156 114.730 114.554 0.032 0.000 2.939 12 T HA 0.115 4.465 4.350 -0.000 0.000 0.319 12 T C 1.157 175.872 174.700 0.025 0.000 1.082 12 T CA 0.891 63.014 62.100 0.038 0.000 1.133 12 T CB 0.460 69.332 68.868 0.005 0.000 1.019 12 T HN 0.639 nan 8.240 nan 0.000 0.548 13 A N 3.499 126.344 122.820 0.041 0.000 2.067 13 A HA 0.486 4.806 4.320 -0.000 0.000 0.217 13 A C 1.455 178.996 177.584 -0.073 0.000 1.156 13 A CA 1.012 53.032 52.037 -0.029 0.000 0.683 13 A CB -1.308 17.672 19.000 -0.034 0.000 0.808 13 A HN 1.966 nan 8.150 nan 0.000 0.455 14 G N -1.123 107.633 108.800 -0.073 0.000 2.829 14 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.628 14 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.628 14 G C -1.268 173.492 174.900 -0.234 0.000 1.412 14 G CA -0.155 44.863 45.100 -0.137 0.000 0.864 14 G HN 0.216 nan 8.290 nan 0.000 0.544 15 P HA 0.005 nan 4.420 nan 0.000 0.229 15 P C 0.541 177.461 177.300 -0.633 0.000 1.160 15 P CA 1.425 64.178 63.100 -0.578 0.000 0.777 15 P CB 0.011 31.227 31.700 -0.806 0.000 0.814 16 Y N -1.274 118.960 120.300 -0.109 0.000 2.658 16 Y HA 0.172 4.722 4.550 -0.001 0.000 0.276 16 Y C 2.187 178.004 175.900 -0.139 0.000 1.167 16 Y CA -0.913 57.127 58.100 -0.099 0.000 1.230 16 Y CB -0.996 37.424 38.460 -0.067 0.000 1.144 16 Y HN -0.240 nan 8.280 nan 0.000 0.529 17 V N 0.227 120.039 119.914 -0.170 0.000 2.453 17 V HA -0.369 3.751 4.120 -0.000 0.000 0.252 17 V C 1.847 177.811 176.094 -0.217 0.000 1.068 17 V CA 2.424 64.572 62.300 -0.254 0.000 1.070 17 V CB -0.264 31.345 31.823 -0.357 0.000 0.664 17 V HN 0.611 nan 8.190 nan 0.000 0.461 18 H N 0.243 119.314 119.070 0.002 0.000 2.387 18 H HA -0.149 4.407 4.556 -0.000 0.000 0.299 18 H C 2.320 177.637 175.328 -0.018 0.000 1.099 18 H CA 1.967 58.027 56.048 0.020 0.000 1.315 18 H CB -0.343 29.511 29.762 0.153 0.000 1.380 18 H HN 0.652 nan 8.280 nan 0.000 0.513 19 I N -0.598 120.035 120.570 0.105 0.000 2.264 19 I HA -0.120 4.050 4.170 -0.000 0.000 0.248 19 I C 2.242 178.348 176.117 -0.018 0.000 1.111 19 I CA 2.033 63.358 61.300 0.041 0.000 1.382 19 I CB -0.291 37.730 38.000 0.034 0.000 1.060 19 I HN 0.214 nan 8.210 nan 0.000 0.418 20 G N 0.926 109.689 108.800 -0.060 0.000 2.656 20 G HA2 0.241 4.201 3.960 -0.000 0.000 0.211 20 G HA3 0.241 4.201 3.960 -0.000 0.000 0.211 20 G C 1.409 176.240 174.900 -0.115 0.000 1.137 20 G CA 0.120 45.164 45.100 -0.092 0.000 0.802 20 G HN 0.432 nan 8.290 nan 0.000 0.527 21 L N -0.602 120.523 121.223 -0.163 0.000 3.086 21 L HA 0.493 4.833 4.340 -0.000 0.000 0.274 21 L C 0.810 177.692 176.870 0.020 0.000 1.184 21 L CA 0.180 54.925 54.840 -0.157 0.000 1.002 21 L CB 1.036 42.742 42.059 -0.589 0.000 1.383 21 L HN 0.159 nan 8.230 nan 0.000 0.582 22 A N -0.090 122.727 122.820 -0.005 0.000 3.474 22 A HA 0.398 4.718 4.320 -0.000 0.000 0.251 22 A C 0.570 178.042 177.584 -0.187 0.000 1.062 22 A CA -0.307 51.666 52.037 -0.106 0.000 0.945 22 A CB 0.081 19.181 19.000 0.167 0.000 1.296 22 A HN 0.065 nan 8.150 nan 0.000 0.592 23 L N 0.301 121.412 121.223 -0.186 0.000 1.991 23 L HA -0.255 4.085 4.340 -0.000 0.000 0.221 23 L C 2.405 179.180 176.870 -0.158 0.000 1.079 23 L CA 2.670 57.430 54.840 -0.134 0.000 0.778 23 L CB -0.592 41.403 42.059 -0.106 0.000 0.893 23 L HN 0.770 nan 8.230 nan 0.000 0.437 24 E N -0.950 119.082 120.200 -0.280 0.000 2.048 24 E HA -0.330 4.020 4.350 -0.000 0.000 0.202 24 E C 2.234 178.723 176.600 -0.185 0.000 1.021 24 E CA 1.488 57.740 56.400 -0.247 0.000 0.825 24 E CB -0.263 29.201 29.700 -0.393 0.000 0.756 24 E HN 0.495 nan 8.360 nan 0.000 0.454 25 A N 0.988 123.640 122.820 -0.279 0.000 1.903 25 A HA -0.254 4.065 4.320 -0.000 0.000 0.219 25 A C 2.337 179.904 177.584 -0.029 0.000 1.191 25 A CA 2.272 54.159 52.037 -0.250 0.000 0.638 25 A CB -0.953 17.764 19.000 -0.472 0.000 0.823 25 A HN 0.405 nan 8.150 nan 0.000 0.451 26 A N -1.627 121.236 122.820 0.071 0.000 2.216 26 A HA 0.348 4.668 4.320 -0.000 0.000 0.214 26 A C 1.868 179.532 177.584 0.132 0.000 1.160 26 A CA 1.377 53.542 52.037 0.213 0.000 0.725 26 A CB -1.279 17.815 19.000 0.157 0.000 0.784 26 A HN 2.149 nan 8.150 nan 0.000 0.472 27 G N -0.603 108.229 108.800 0.053 0.000 2.272 27 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.280 27 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.280 27 G C -0.381 174.528 174.900 0.015 0.000 1.067 27 G CA 0.331 45.451 45.100 0.034 0.000 0.902 27 G HN 0.528 nan 8.290 nan 0.000 0.500 28 N N -0.082 118.614 118.700 -0.006 0.000 2.328 28 N HA 0.687 5.426 4.740 -0.000 0.000 0.299 28 N C -2.535 172.956 175.510 -0.031 0.000 1.179 28 N CA -1.767 51.275 53.050 -0.014 0.000 0.793 28 N CB 1.681 40.161 38.487 -0.011 0.000 1.366 28 N HN 0.028 nan 8.380 nan 0.000 0.493 29 P HA 0.107 nan 4.420 nan 0.000 0.268 29 P C -0.137 177.140 177.300 -0.037 0.000 1.205 29 P CA -0.107 62.976 63.100 -0.028 0.000 0.771 29 P CB 0.143 31.831 31.700 -0.019 0.000 0.858 30 T N 0.419 114.948 114.554 -0.040 0.000 2.923 30 T HA 0.588 4.938 4.350 -0.000 0.000 0.281 30 T C 0.373 175.059 174.700 -0.023 0.000 0.995 30 T CA -0.890 61.184 62.100 -0.044 0.000 0.985 30 T CB 1.239 70.070 68.868 -0.062 0.000 1.114 30 T HN 0.239 nan 8.240 nan 0.000 0.548 31 R N -0.037 120.454 120.500 -0.015 0.000 2.608 31 R HA 0.361 4.701 4.340 -0.000 0.000 0.255 31 R C 1.004 177.311 176.300 0.011 0.000 1.086 31 R CA -0.887 55.212 56.100 -0.001 0.000 1.125 31 R CB 0.339 30.640 30.300 0.003 0.000 1.193 31 R HN 0.649 nan 8.270 nan 0.000 0.553 32 D N 1.028 121.438 120.400 0.017 0.000 2.106 32 D HA -0.159 4.481 4.640 -0.000 0.000 0.191 32 D C -0.066 176.260 176.300 0.043 0.000 0.997 32 D CA 1.772 55.788 54.000 0.027 0.000 0.834 32 D CB 0.288 41.104 40.800 0.026 0.000 0.956 32 D HN 0.352 nan 8.370 nan 0.000 0.448 33 Q N 0.584 120.416 119.800 0.054 0.000 2.333 33 Q HA 0.274 4.614 4.340 -0.000 0.000 0.268 33 Q C -0.747 175.312 176.000 0.098 0.000 1.007 33 Q CA -0.477 55.378 55.803 0.087 0.000 0.810 33 Q CB 2.086 30.884 28.738 0.099 0.000 1.264 33 Q HN -0.005 nan 8.270 nan 0.000 0.452 34 E N 2.360 122.637 120.200 0.129 0.000 2.256 34 E HA 0.440 4.789 4.350 -0.000 0.000 0.267 34 E C -0.697 176.057 176.600 0.255 0.000 0.892 34 E CA -0.800 55.686 56.400 0.143 0.000 0.775 34 E CB 2.246 31.995 29.700 0.082 0.000 1.207 34 E HN 0.541 nan 8.360 nan 0.000 0.420 35 I N 2.273 123.003 120.570 0.266 0.000 2.291 35 I HA 0.262 4.432 4.170 -0.000 0.000 0.290 35 I C 0.237 176.656 176.117 0.504 0.000 1.050 35 I CA -0.302 61.205 61.300 0.344 0.000 1.245 35 I CB 0.689 38.776 38.000 0.146 0.000 1.405 35 I HN 0.273 nan 8.210 nan 0.000 0.478 36 W N 5.896 127.307 121.300 0.185 0.000 3.846 36 W HA 0.191 4.851 4.660 -0.001 0.000 0.453 36 W C 0.410 176.987 176.519 0.098 0.000 1.244 36 W CA -0.489 56.931 57.345 0.125 0.000 0.870 36 W CB 1.136 30.663 29.460 0.111 0.000 2.310 36 W HN 0.507 nan 8.180 nan 0.000 0.658 37 N N 1.762 120.063 118.700 -0.665 0.000 2.322 37 N HA 0.036 4.776 4.740 -0.000 0.000 0.216 37 N C -0.447 175.017 175.510 -0.077 0.000 1.144 37 N CA 0.102 52.847 53.050 -0.509 0.000 0.830 37 N CB -0.151 37.829 38.487 -0.845 0.000 1.034 37 N HN 0.161 nan 8.380 nan 0.000 0.484 38 R N 0.330 120.843 120.500 0.022 0.000 2.396 38 R HA 0.330 4.670 4.340 -0.000 0.000 0.292 38 R C 0.233 176.551 176.300 0.031 0.000 1.240 38 R CA -0.409 55.742 56.100 0.084 0.000 1.270 38 R CB 0.193 30.537 30.300 0.073 0.000 1.108 38 R HN 0.014 nan 8.270 nan 0.000 0.573 39 L N 1.389 122.607 121.223 -0.010 0.000 2.240 39 L HA 0.240 4.580 4.340 -0.000 0.000 0.211 39 L C 0.770 177.536 176.870 -0.172 0.000 1.106 39 L CA 1.066 55.798 54.840 -0.179 0.000 0.793 39 L CB -0.096 41.805 42.059 -0.263 0.000 0.927 39 L HN 0.490 nan 8.230 nan 0.000 0.446 40 A N -0.885 121.975 122.820 0.067 0.000 2.350 40 A HA 0.596 4.916 4.320 -0.000 0.000 0.324 40 A C -0.284 177.403 177.584 0.171 0.000 1.118 40 A CA -0.629 51.516 52.037 0.179 0.000 0.783 40 A CB 0.792 19.874 19.000 0.137 0.000 1.236 40 A HN 0.009 nan 8.150 nan 0.000 0.457 41 K N 2.441 122.946 120.400 0.175 0.000 2.144 41 K HA 0.383 4.703 4.320 -0.000 0.000 0.270 41 K C -1.732 175.012 176.600 0.240 0.000 1.005 41 K CA -1.949 54.428 56.287 0.149 0.000 0.932 41 K CB 1.078 33.634 32.500 0.093 0.000 1.021 41 K HN 0.321 nan 8.250 nan 0.000 0.462 42 P HA -0.279 nan 4.420 nan 0.000 0.219 42 P C 0.297 177.584 177.300 -0.022 0.000 1.153 42 P CA 1.591 64.704 63.100 0.023 0.000 0.865 42 P CB 0.052 31.740 31.700 -0.020 0.000 0.788 43 D N -1.724 118.713 120.400 0.062 0.000 2.319 43 D HA 0.102 4.742 4.640 -0.000 0.000 0.230 43 D C 0.324 176.699 176.300 0.125 0.000 1.094 43 D CA -0.196 53.837 54.000 0.056 0.000 0.856 43 D CB -0.194 40.622 40.800 0.027 0.000 0.915 43 D HN 0.028 nan 8.370 nan 0.000 0.517 44 A N 2.339 125.304 122.820 0.242 0.000 2.401 44 A HA 0.400 4.720 4.320 -0.000 0.000 0.259 44 A C -2.142 175.556 177.584 0.190 0.000 1.103 44 A CA -1.119 51.025 52.037 0.179 0.000 0.789 44 A CB 0.207 19.302 19.000 0.159 0.000 1.035 44 A HN 0.121 nan 8.150 nan 0.000 0.491 45 P HA 0.470 nan 4.420 nan 0.000 0.275 45 P C 0.400 177.642 177.300 -0.096 0.000 1.228 45 P CA 1.077 64.169 63.100 -0.013 0.000 0.786 45 P CB 1.028 32.694 31.700 -0.057 0.000 0.927 46 G N 1.140 109.903 108.800 -0.062 0.000 2.462 46 G HA2 -0.115 3.844 3.960 -0.000 0.000 0.685 46 G HA3 -0.115 3.844 3.960 -0.000 0.000 0.685 46 G C -1.183 173.701 174.900 -0.027 0.000 1.295 46 G CA -0.764 44.265 45.100 -0.118 0.000 0.941 46 G HN 0.672 nan 8.290 nan 0.000 0.554 47 E N 0.514 120.670 120.200 -0.074 0.000 2.129 47 E HA 0.228 4.578 4.350 -0.000 0.000 0.283 47 E C 0.174 176.779 176.600 0.008 0.000 1.080 47 E CA -0.445 55.953 56.400 -0.003 0.000 0.867 47 E CB -0.027 29.643 29.700 -0.050 0.000 1.056 47 E HN 0.478 nan 8.360 nan 0.000 0.404 48 H N 5.411 124.470 119.070 -0.019 0.000 2.929 48 H HA 0.171 4.727 4.556 -0.000 0.000 0.317 48 H C 0.430 175.784 175.328 0.043 0.000 1.031 48 H CA 0.209 56.269 56.048 0.021 0.000 1.466 48 H CB 0.421 30.207 29.762 0.040 0.000 1.482 48 H HN 0.482 nan 8.280 nan 0.000 0.561 49 I N 0.697 121.347 120.570 0.134 0.000 3.074 49 I HA 0.451 4.621 4.170 -0.000 0.000 0.310 49 I C -1.514 174.683 176.117 0.133 0.000 1.153 49 I CA -1.413 59.977 61.300 0.150 0.000 0.993 49 I CB 2.417 40.542 38.000 0.209 0.000 1.237 49 I HN 0.268 nan 8.210 nan 0.000 0.443 50 L N 4.040 125.330 121.223 0.112 0.000 2.333 50 L HA 0.651 4.991 4.340 -0.000 0.000 0.280 50 L C -1.525 175.378 176.870 0.054 0.000 1.004 50 L CA -0.284 54.559 54.840 0.005 0.000 0.820 50 L CB 1.594 43.637 42.059 -0.027 0.000 1.247 50 L HN 0.610 nan 8.230 nan 0.000 0.416 51 L N 6.344 127.579 121.223 0.020 0.000 2.325 51 L HA 0.675 5.014 4.340 -0.000 0.000 0.278 51 L C -0.844 175.904 176.870 -0.204 0.000 1.023 51 L CA -0.945 53.948 54.840 0.089 0.000 0.811 51 L CB 1.779 44.022 42.059 0.306 0.000 1.249 51 L HN 0.571 nan 8.230 nan 0.000 0.431 52 L N 0.672 121.621 121.223 -0.457 0.000 2.469 52 L HA 1.057 5.397 4.340 -0.000 0.000 0.256 52 L C -0.657 175.568 176.870 -1.075 0.000 1.006 52 L CA -0.426 53.869 54.840 -0.909 0.000 0.832 52 L CB 1.213 42.992 42.059 -0.466 0.000 1.421 52 L HN 0.656 nan 8.230 nan 0.000 0.410 53 G N 0.573 108.552 108.800 -1.369 0.000 2.356 53 G HA2 0.498 4.458 3.960 -0.000 0.000 0.294 53 G HA3 0.498 4.458 3.960 -0.000 0.000 0.294 53 G C -2.076 172.511 174.900 -0.522 0.000 1.423 53 G CA -0.580 44.092 45.100 -0.714 0.000 0.806 53 G HN 0.790 nan 8.290 nan 0.000 0.527 54 Q N -1.379 118.347 119.800 -0.123 0.000 2.416 54 Q HA 0.742 5.082 4.340 -0.000 0.000 0.279 54 Q C -1.049 174.938 176.000 -0.021 0.000 1.101 54 Q CA -1.035 54.710 55.803 -0.097 0.000 0.830 54 Q CB 3.147 31.757 28.738 -0.213 0.000 1.402 54 Q HN 0.406 nan 8.270 nan 0.000 0.445 55 V N 1.487 121.304 119.914 -0.162 0.000 2.531 55 V HA 0.442 4.561 4.120 -0.000 0.000 0.301 55 V C -1.471 174.453 176.094 -0.285 0.000 1.034 55 V CA -0.793 61.468 62.300 -0.064 0.000 0.865 55 V CB 0.918 32.782 31.823 0.069 0.000 0.995 55 V HN 0.605 nan 8.190 nan 0.000 0.424 56 Y N 2.211 122.547 120.300 0.060 0.000 2.429 56 Y HA 0.584 5.134 4.550 -0.000 0.000 0.342 56 Y C 0.343 176.270 175.900 0.046 0.000 1.004 56 Y CA -1.177 56.952 58.100 0.048 0.000 1.075 56 Y CB 1.422 39.889 38.460 0.011 0.000 1.214 56 Y HN 0.831 nan 8.280 nan 0.000 0.455 57 D N -0.056 120.457 120.400 0.189 0.000 2.478 57 D HA 0.205 4.845 4.640 -0.000 0.000 0.269 57 D C 1.420 177.774 176.300 0.090 0.000 1.232 57 D CA -0.423 53.650 54.000 0.121 0.000 1.059 57 D CB 0.478 41.345 40.800 0.111 0.000 1.104 57 D HN 0.656 nan 8.370 nan 0.000 0.566 58 G N -0.949 107.884 108.800 0.055 0.000 2.498 58 G HA2 -0.227 3.732 3.960 -0.000 0.000 0.219 58 G HA3 -0.227 3.732 3.960 -0.000 0.000 0.219 58 G C 0.948 175.839 174.900 -0.016 0.000 1.119 58 G CA 0.208 45.322 45.100 0.024 0.000 0.766 58 G HN 0.497 nan 8.290 nan 0.000 0.552 59 N N 0.338 119.015 118.700 -0.038 0.000 2.280 59 N HA 0.119 4.859 4.740 -0.000 0.000 0.192 59 N C 1.531 176.827 175.510 -0.357 0.000 1.109 59 N CA 0.764 53.720 53.050 -0.158 0.000 0.855 59 N CB 0.564 39.007 38.487 -0.073 0.000 0.974 59 N HN 0.355 nan 8.380 nan 0.000 0.482 60 G N 0.840 109.526 108.800 -0.190 0.000 2.137 60 G HA2 -0.244 3.715 3.960 -0.000 0.000 0.237 60 G HA3 -0.244 3.715 3.960 -0.000 0.000 0.237 60 G C -0.458 174.432 174.900 -0.017 0.000 1.002 60 G CA -0.039 44.994 45.100 -0.111 0.000 0.702 60 G HN 0.538 nan 8.290 nan 0.000 0.515 61 H N -0.965 118.224 119.070 0.199 0.000 2.472 61 H HA 0.609 5.164 4.556 -0.000 0.000 0.335 61 H C 0.965 176.352 175.328 0.099 0.000 1.136 61 H CA -1.049 55.090 56.048 0.152 0.000 1.264 61 H CB 1.217 31.029 29.762 0.083 0.000 1.486 61 H HN 0.178 nan 8.280 nan 0.000 0.517 62 L N 2.393 123.699 121.223 0.139 0.000 2.456 62 L HA 0.038 4.378 4.340 -0.000 0.000 0.272 62 L C -0.245 176.628 176.870 0.005 0.000 1.189 62 L CA -0.332 54.450 54.840 -0.098 0.000 0.846 62 L CB 0.543 42.547 42.059 -0.090 0.000 1.111 62 L HN 0.386 nan 8.230 nan 0.000 0.475 63 V N 4.902 124.800 119.914 -0.028 0.000 2.304 63 V HA 0.181 4.301 4.120 -0.000 0.000 0.262 63 V C 0.954 177.102 176.094 0.090 0.000 1.061 63 V CA -0.241 62.089 62.300 0.050 0.000 0.872 63 V CB 0.643 32.499 31.823 0.055 0.000 1.077 63 V HN 0.682 nan 8.190 nan 0.000 0.480 64 R N 2.273 122.851 120.500 0.131 0.000 2.363 64 R HA 0.096 4.436 4.340 -0.000 0.000 0.236 64 R C 0.077 176.598 176.300 0.367 0.000 0.966 64 R CA 0.303 56.532 56.100 0.216 0.000 1.100 64 R CB 0.049 30.487 30.300 0.229 0.000 1.125 64 R HN 0.849 nan 8.270 nan 0.000 0.514 65 D N -1.352 119.234 120.400 0.310 0.000 2.692 65 D HA -0.020 4.620 4.640 -0.000 0.000 0.290 65 D C -0.101 176.379 176.300 0.300 0.000 1.455 65 D CA -0.442 53.798 54.000 0.400 0.000 0.796 65 D CB -0.063 40.882 40.800 0.241 0.000 1.131 65 D HN -0.033 nan 8.370 nan 0.000 0.467 66 S N -0.274 115.603 115.700 0.295 0.000 2.617 66 S HA 0.616 5.086 4.470 -0.000 0.000 0.269 66 S C -0.361 174.494 174.600 0.426 0.000 1.292 66 S CA -0.785 57.580 58.200 0.276 0.000 1.010 66 S CB 1.032 64.338 63.200 0.177 0.000 0.944 66 S HN 0.244 nan 8.310 nan 0.000 0.536 67 F N 1.598 121.681 119.950 0.221 0.000 2.547 67 F HA 0.744 5.271 4.527 -0.000 0.000 0.316 67 F C -1.988 173.937 175.800 0.210 0.000 1.121 67 F CA -1.143 57.004 58.000 0.246 0.000 0.911 67 F CB 1.239 40.378 39.000 0.231 0.000 1.179 67 F HN 0.562 nan 8.300 nan 0.000 0.443 68 L N 4.423 125.220 121.223 -0.709 0.000 2.371 68 L HA 0.578 4.917 4.340 -0.000 0.000 0.262 68 L C -1.017 175.401 176.870 -0.752 0.000 1.006 68 L CA -0.743 53.772 54.840 -0.543 0.000 0.818 68 L CB 2.327 44.040 42.059 -0.576 0.000 1.354 68 L HN 0.558 nan 8.230 nan 0.000 0.415 69 E N 0.855 120.832 120.200 -0.371 0.000 2.238 69 E HA 0.745 5.095 4.350 -0.000 0.000 0.267 69 E C -1.321 175.143 176.600 -0.228 0.000 0.887 69 E CA -0.903 55.305 56.400 -0.320 0.000 0.769 69 E CB 3.137 32.858 29.700 0.036 0.000 1.187 69 E HN 0.431 nan 8.360 nan 0.000 0.416 70 V N -0.623 119.081 119.914 -0.350 0.000 2.823 70 V HA 0.661 4.781 4.120 -0.000 0.000 0.312 70 V C -1.130 175.033 176.094 0.116 0.000 1.072 70 V CA -0.848 61.386 62.300 -0.110 0.000 0.937 70 V CB 2.174 33.891 31.823 -0.176 0.000 1.013 70 V HN 0.823 nan 8.190 nan 0.000 0.430 71 W N 5.297 126.632 121.300 0.058 0.000 2.900 71 W HA 0.708 5.368 4.660 0.000 0.000 0.336 71 W C -1.474 175.198 176.519 0.256 0.000 1.064 71 W CA -0.514 56.961 57.345 0.215 0.000 1.237 71 W CB 2.153 31.767 29.460 0.258 0.000 1.391 71 W HN 1.020 nan 8.180 nan 0.000 0.468 72 Q N 3.723 123.489 119.800 -0.057 0.000 2.435 72 Q HA 0.714 5.054 4.340 -0.000 0.000 0.282 72 Q C -1.335 174.322 176.000 -0.572 0.000 1.020 72 Q CA -0.946 54.742 55.803 -0.193 0.000 0.820 72 Q CB 1.870 30.549 28.738 -0.099 0.000 1.436 72 Q HN 0.403 nan 8.270 nan 0.000 0.395 73 A N 1.411 123.611 122.820 -1.033 0.000 2.327 73 A HA 0.423 4.742 4.320 -0.000 0.000 0.255 73 A C -0.227 177.020 177.584 -0.561 0.000 1.099 73 A CA 0.259 51.607 52.037 -1.148 0.000 0.801 73 A CB -0.048 18.336 19.000 -1.027 0.000 1.062 73 A HN 0.890 nan 8.150 nan 0.000 0.496 74 D N -0.678 119.404 120.400 -0.530 0.000 2.478 74 D HA 0.441 5.081 4.640 -0.000 0.000 0.269 74 D C 1.088 177.039 176.300 -0.582 0.000 1.232 74 D CA 0.136 53.682 54.000 -0.756 0.000 1.059 74 D CB 0.264 40.664 40.800 -0.667 0.000 1.104 74 D HN 0.460 nan 8.370 nan 0.000 0.566 75 A N -0.237 122.226 122.820 -0.595 0.000 1.978 75 A HA -0.211 4.109 4.320 -0.000 0.000 0.220 75 A C 1.522 178.930 177.584 -0.294 0.000 1.170 75 A CA 1.233 53.032 52.037 -0.398 0.000 0.636 75 A CB -0.780 18.008 19.000 -0.352 0.000 0.810 75 A HN 0.561 nan 8.150 nan 0.000 0.448 76 N N -0.418 118.118 118.700 -0.273 0.000 2.370 76 N HA 0.160 4.900 4.740 -0.000 0.000 0.198 76 N C 0.953 176.341 175.510 -0.203 0.000 1.156 76 N CA 0.907 53.839 53.050 -0.196 0.000 0.839 76 N CB 0.137 38.535 38.487 -0.148 0.000 0.989 76 N HN 0.634 nan 8.380 nan 0.000 0.468 77 G N 0.994 109.630 108.800 -0.273 0.000 2.225 77 G HA2 -0.269 3.690 3.960 -0.000 0.000 0.264 77 G HA3 -0.269 3.690 3.960 -0.000 0.000 0.264 77 G C -0.328 174.395 174.900 -0.296 0.000 1.060 77 G CA -0.018 44.908 45.100 -0.291 0.000 0.833 77 G HN 0.409 nan 8.290 nan 0.000 0.498 78 E N -1.138 118.870 120.200 -0.320 0.000 2.238 78 E HA 0.558 4.908 4.350 -0.000 0.000 0.267 78 E C -0.782 175.634 176.600 -0.306 0.000 0.887 78 E CA -0.988 55.278 56.400 -0.224 0.000 0.769 78 E CB 1.230 30.866 29.700 -0.107 0.000 1.187 78 E HN 0.237 nan 8.360 nan 0.000 0.416 79 Y N 1.861 122.096 120.300 -0.108 0.000 2.365 79 Y HA 0.100 4.650 4.550 -0.000 0.000 0.340 79 Y C 0.230 176.108 175.900 -0.036 0.000 1.016 79 Y CA -0.398 57.590 58.100 -0.186 0.000 1.196 79 Y CB 0.939 39.291 38.460 -0.180 0.000 1.167 79 Y HN 0.210 nan 8.280 nan 0.000 0.509 80 Q N 4.091 123.953 119.800 0.104 0.000 2.571 80 Q HA 0.058 4.398 4.340 -0.000 0.000 0.222 80 Q C 0.349 176.521 176.000 0.287 0.000 1.167 80 Q CA -0.211 55.695 55.803 0.171 0.000 0.966 80 Q CB 0.628 29.468 28.738 0.171 0.000 1.274 80 Q HN 0.819 nan 8.270 nan 0.000 0.552 81 D N 0.492 121.106 120.400 0.357 0.000 2.224 81 D HA -0.100 4.540 4.640 -0.000 0.000 0.205 81 D C 0.366 176.840 176.300 0.289 0.000 0.965 81 D CA 0.336 54.600 54.000 0.440 0.000 0.852 81 D CB 0.112 41.135 40.800 0.370 0.000 0.947 81 D HN 0.278 nan 8.370 nan 0.000 0.494 82 A N 0.490 123.431 122.820 0.203 0.000 2.666 82 A HA 0.179 4.499 4.320 -0.000 0.000 0.301 82 A C -0.688 176.997 177.584 0.167 0.000 1.470 82 A CA -0.503 51.628 52.037 0.156 0.000 1.159 82 A CB -1.294 17.769 19.000 0.104 0.000 1.116 82 A HN 0.274 nan 8.150 nan 0.000 0.548 83 Y N 3.336 123.689 120.300 0.089 0.000 2.526 83 Y HA 0.235 4.785 4.550 -0.000 0.000 0.330 83 Y C 0.394 176.334 175.900 0.066 0.000 1.156 83 Y CA 1.094 59.247 58.100 0.088 0.000 1.419 83 Y CB 0.325 38.832 38.460 0.078 0.000 1.250 83 Y HN 0.723 nan 8.280 nan 0.000 0.540 84 N N 5.717 124.250 118.700 -0.278 0.000 2.521 84 N HA 0.092 4.832 4.740 -0.000 0.000 0.269 84 N C -0.381 174.976 175.510 -0.254 0.000 1.079 84 N CA -0.473 52.499 53.050 -0.130 0.000 0.980 84 N CB 1.156 39.620 38.487 -0.039 0.000 1.667 84 N HN 0.825 nan 8.380 nan 0.000 0.498 85 L N 1.981 123.138 121.223 -0.110 0.000 2.465 85 L HA 0.000 4.340 4.340 -0.000 0.000 0.224 85 L C 1.547 178.389 176.870 -0.048 0.000 1.145 85 L CA 1.000 55.797 54.840 -0.071 0.000 0.834 85 L CB 0.042 42.124 42.059 0.039 0.000 0.944 85 L HN 0.609 nan 8.230 nan 0.000 0.451 86 E N -0.436 119.740 120.200 -0.040 0.000 2.170 86 E HA -0.043 4.307 4.350 -0.000 0.000 0.191 86 E C 0.450 177.036 176.600 -0.023 0.000 0.981 86 E CA -0.199 56.191 56.400 -0.017 0.000 0.830 86 E CB 0.195 29.894 29.700 -0.002 0.000 0.775 86 E HN 0.402 nan 8.360 nan 0.000 0.470 87 N N 0.566 119.235 118.700 -0.051 0.000 2.283 87 N HA -0.103 4.637 4.740 -0.000 0.000 0.236 87 N C 0.487 175.991 175.510 -0.010 0.000 1.252 87 N CA 0.503 53.531 53.050 -0.036 0.000 0.856 87 N CB 0.650 39.089 38.487 -0.079 0.000 1.099 87 N HN 0.108 nan 8.380 nan 0.000 0.444 88 A N 1.213 124.057 122.820 0.039 0.000 1.970 88 A HA 0.041 4.360 4.320 -0.000 0.000 0.216 88 A C 0.413 178.082 177.584 0.142 0.000 1.170 88 A CA 0.910 52.995 52.037 0.081 0.000 0.645 88 A CB -0.072 18.980 19.000 0.088 0.000 0.816 88 A HN 0.583 nan 8.150 nan 0.000 0.447 89 F N -0.279 119.644 119.950 -0.045 0.000 2.578 89 F HA 0.565 5.092 4.527 -0.000 0.000 0.311 89 F C -1.503 174.258 175.800 -0.066 0.000 1.094 89 F CA -1.290 56.673 58.000 -0.061 0.000 0.923 89 F CB 1.513 40.463 39.000 -0.084 0.000 1.230 89 F HN -0.051 nan 8.300 nan 0.000 0.450 90 N N 2.798 120.923 118.700 -0.957 0.000 2.258 90 N HA 0.215 4.955 4.740 -0.000 0.000 0.299 90 N C -0.320 174.629 175.510 -0.936 0.000 1.047 90 N CA -0.430 52.250 53.050 -0.617 0.000 0.814 90 N CB 2.224 40.447 38.487 -0.439 0.000 1.413 90 N HN 0.583 nan 8.380 nan 0.000 0.478 91 S N 0.602 116.111 115.700 -0.318 0.000 2.561 91 S HA 0.078 4.547 4.470 -0.000 0.000 0.225 91 S C 0.139 174.837 174.600 0.164 0.000 0.977 91 S CA 0.352 58.433 58.200 -0.199 0.000 0.926 91 S CB -0.140 62.816 63.200 -0.407 0.000 0.769 91 S HN 0.518 nan 8.310 nan 0.000 0.533 92 F N 0.663 120.777 119.950 0.274 0.000 2.522 92 F HA 0.710 5.237 4.527 -0.000 0.000 0.324 92 F C 0.191 176.141 175.800 0.251 0.000 1.077 92 F CA -0.413 57.839 58.000 0.420 0.000 0.944 92 F CB 1.436 40.745 39.000 0.514 0.000 1.175 92 F HN -0.001 nan 8.300 nan 0.000 0.468 93 G N 3.958 112.320 108.800 -0.730 0.000 2.649 93 G HA2 0.676 4.636 3.960 -0.000 0.000 0.290 93 G HA3 0.676 4.636 3.960 -0.000 0.000 0.290 93 G C -2.013 172.437 174.900 -0.750 0.000 1.426 93 G CA -1.130 43.673 45.100 -0.493 0.000 0.794 93 G HN 0.698 nan 8.290 nan 0.000 0.483 94 R N -0.746 119.488 120.500 -0.442 0.000 2.651 94 R HA 0.775 5.115 4.340 -0.000 0.000 0.278 94 R C -1.193 174.660 176.300 -0.745 0.000 1.010 94 R CA -0.747 55.084 56.100 -0.448 0.000 0.896 94 R CB 2.462 32.781 30.300 0.033 0.000 1.211 94 R HN 0.650 nan 8.270 nan 0.000 0.456 95 T N -0.196 113.917 114.554 -0.736 0.000 2.754 95 T HA 0.858 5.208 4.350 -0.000 0.000 0.296 95 T C -1.744 172.824 174.700 -0.221 0.000 1.205 95 T CA -0.349 61.278 62.100 -0.789 0.000 1.009 95 T CB 1.978 70.546 68.868 -0.499 0.000 1.368 95 T HN 0.731 nan 8.240 nan 0.000 0.509 96 A N 0.858 123.730 122.820 0.086 0.000 2.609 96 A HA 0.787 5.107 4.320 -0.000 0.000 0.291 96 A C -0.291 177.413 177.584 0.201 0.000 1.096 96 A CA -0.404 51.777 52.037 0.240 0.000 0.684 96 A CB 1.111 20.300 19.000 0.315 0.000 1.282 96 A HN 1.143 nan 8.150 nan 0.000 0.412 97 T N -0.426 114.243 114.554 0.192 0.000 2.875 97 T HA 0.581 4.931 4.350 -0.000 0.000 0.284 97 T C 0.397 175.083 174.700 -0.023 0.000 0.995 97 T CA 0.250 62.438 62.100 0.147 0.000 1.060 97 T CB 0.689 69.672 68.868 0.191 0.000 0.967 97 T HN 1.466 nan 8.240 nan 0.000 0.476 98 T N 1.301 115.837 114.554 -0.030 0.000 2.902 98 T HA 0.151 4.501 4.350 -0.000 0.000 0.301 98 T C 0.673 175.365 174.700 -0.013 0.000 1.012 98 T CA -0.596 61.441 62.100 -0.105 0.000 1.151 98 T CB -0.176 68.682 68.868 -0.017 0.000 0.946 98 T HN 0.440 nan 8.240 nan 0.000 0.542 99 F N 1.522 121.527 119.950 0.092 0.000 2.408 99 F HA 0.004 4.531 4.527 -0.000 0.000 0.300 99 F C 2.024 177.861 175.800 0.062 0.000 1.090 99 F CA 0.504 58.559 58.000 0.090 0.000 1.427 99 F CB -0.670 38.389 39.000 0.098 0.000 1.070 99 F HN 0.691 nan 8.300 nan 0.000 0.549 100 D N 0.276 120.787 120.400 0.186 0.000 2.306 100 D HA 0.016 4.655 4.640 -0.000 0.000 0.239 100 D C 2.211 178.559 176.300 0.079 0.000 1.105 100 D CA 0.988 55.059 54.000 0.119 0.000 0.950 100 D CB -1.079 39.775 40.800 0.090 0.000 1.036 100 D HN 0.117 nan 8.370 nan 0.000 0.428 101 A N -0.027 122.824 122.820 0.052 0.000 1.929 101 A HA 0.313 4.633 4.320 -0.000 0.000 0.216 101 A C 1.996 179.591 177.584 0.019 0.000 1.176 101 A CA 2.264 54.318 52.037 0.030 0.000 0.628 101 A CB -1.001 18.007 19.000 0.014 0.000 0.816 101 A HN 0.930 nan 8.150 nan 0.000 0.444 102 G N -0.977 107.840 108.800 0.028 0.000 2.142 102 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.225 102 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.225 102 G C -0.150 174.751 174.900 0.002 0.000 1.015 102 G CA 0.468 45.582 45.100 0.024 0.000 0.716 102 G HN 0.752 nan 8.290 nan 0.000 0.508 103 E N -0.052 120.145 120.200 -0.005 0.000 2.227 103 E HA 0.650 5.000 4.350 -0.000 0.000 0.268 103 E C 0.488 177.089 176.600 0.002 0.000 0.907 103 E CA -1.393 54.966 56.400 -0.068 0.000 0.786 103 E CB 1.249 30.874 29.700 -0.125 0.000 1.191 103 E HN 0.412 nan 8.360 nan 0.000 0.411 104 W N 2.199 123.486 121.300 -0.022 0.000 2.647 104 W HA 0.682 5.342 4.660 -0.000 0.000 0.353 104 W C -1.021 175.465 176.519 -0.055 0.000 1.080 104 W CA -0.929 56.390 57.345 -0.042 0.000 1.208 104 W CB 0.770 30.194 29.460 -0.060 0.000 1.396 104 W HN 0.554 nan 8.180 nan 0.000 0.573 105 T N 0.063 114.762 114.554 0.241 0.000 2.923 105 T HA 0.660 5.010 4.350 -0.000 0.000 0.311 105 T C -1.864 172.897 174.700 0.101 0.000 1.183 105 T CA -0.729 61.402 62.100 0.051 0.000 1.020 105 T CB 2.195 71.016 68.868 -0.079 0.000 1.165 105 T HN 0.611 nan 8.240 nan 0.000 0.482 106 L N 1.787 123.001 121.223 -0.015 0.000 2.445 106 L HA 0.592 4.932 4.340 -0.000 0.000 0.262 106 L C -1.302 175.400 176.870 -0.280 0.000 0.974 106 L CA -0.508 54.294 54.840 -0.063 0.000 0.822 106 L CB 2.111 44.228 42.059 0.097 0.000 1.339 106 L HN 0.886 nan 8.230 nan 0.000 0.409 107 H N 3.214 122.308 119.070 0.040 0.000 2.595 107 H HA 0.530 5.086 4.556 -0.000 0.000 0.313 107 H C -0.674 174.693 175.328 0.064 0.000 1.023 107 H CA -0.353 55.737 56.048 0.069 0.000 1.218 107 H CB 1.817 31.624 29.762 0.074 0.000 1.403 107 H HN 0.670 nan 8.280 nan 0.000 0.477 108 T N 1.678 116.313 114.554 0.134 0.000 2.598 108 T HA 0.485 4.835 4.350 -0.000 0.000 0.289 108 T C -0.999 173.692 174.700 -0.016 0.000 1.056 108 T CA -0.460 61.708 62.100 0.112 0.000 1.088 108 T CB 1.267 70.212 68.868 0.128 0.000 1.519 108 T HN 0.380 nan 8.240 nan 0.000 0.488 109 V N 0.293 120.167 119.914 -0.068 0.000 2.864 109 V HA 0.762 4.882 4.120 -0.000 0.000 0.314 109 V C -0.400 175.557 176.094 -0.228 0.000 1.073 109 V CA -1.125 61.026 62.300 -0.248 0.000 0.956 109 V CB 1.497 33.050 31.823 -0.449 0.000 1.023 109 V HN 0.937 nan 8.190 nan 0.000 0.435 110 K N 4.396 124.630 120.400 -0.277 0.000 2.416 110 K HA 0.364 4.683 4.320 -0.000 0.000 0.283 110 K C -2.281 174.092 176.600 -0.378 0.000 1.037 110 K CA -1.304 54.735 56.287 -0.415 0.000 0.995 110 K CB 0.635 32.831 32.500 -0.508 0.000 0.938 110 K HN 0.719 nan 8.250 nan 0.000 0.475 111 P HA 0.082 nan 4.420 nan 0.000 0.274 111 P C -0.189 176.918 177.300 -0.322 0.000 1.231 111 P CA -0.396 62.494 63.100 -0.351 0.000 0.790 111 P CB 1.076 32.583 31.700 -0.321 0.000 0.951 112 G N 0.991 109.595 108.800 -0.327 0.000 2.580 112 G HA2 0.391 4.351 3.960 -0.000 0.000 0.278 112 G HA3 0.391 4.351 3.960 -0.000 0.000 0.278 112 G C -0.539 174.229 174.900 -0.221 0.000 1.212 112 G CA -0.555 44.394 45.100 -0.252 0.000 0.939 112 G HN 0.367 nan 8.290 nan 0.000 0.513 113 V N -0.039 119.788 119.914 -0.145 0.000 2.607 113 V HA 0.476 4.596 4.120 -0.000 0.000 0.289 113 V C 0.569 176.617 176.094 -0.077 0.000 1.053 113 V CA -0.356 61.893 62.300 -0.086 0.000 0.996 113 V CB 1.125 32.927 31.823 -0.035 0.000 0.995 113 V HN 0.757 nan 8.190 nan 0.000 0.476 114 V N 1.953 121.852 119.914 -0.025 0.000 3.001 114 V HA 0.738 4.857 4.120 -0.000 0.000 0.314 114 V C -0.539 175.590 176.094 0.059 0.000 1.099 114 V CA -1.044 61.266 62.300 0.016 0.000 0.989 114 V CB 2.276 34.127 31.823 0.047 0.000 1.040 114 V HN 0.730 nan 8.190 nan 0.000 0.434 115 N N 3.104 121.834 118.700 0.049 0.000 2.509 115 N HA 0.409 5.148 4.740 -0.000 0.000 0.287 115 N C -0.190 175.348 175.510 0.045 0.000 1.121 115 N CA -0.409 52.666 53.050 0.042 0.000 0.977 115 N CB 0.905 39.407 38.487 0.026 0.000 1.167 115 N HN 1.037 nan 8.380 nan 0.000 0.476 116 N N -0.031 118.687 118.700 0.029 0.000 2.322 116 N HA 0.185 4.925 4.740 -0.000 0.000 0.270 116 N C 0.704 176.218 175.510 0.006 0.000 1.286 116 N CA -0.277 52.779 53.050 0.009 0.000 0.948 116 N CB -0.058 38.423 38.487 -0.010 0.000 1.164 116 N HN 0.415 nan 8.380 nan 0.000 0.551 117 A N -0.621 122.196 122.820 -0.005 0.000 1.972 117 A HA 0.043 4.363 4.320 -0.000 0.000 0.219 117 A C 2.002 179.587 177.584 0.002 0.000 1.169 117 A CA 1.960 53.996 52.037 -0.002 0.000 0.635 117 A CB -1.331 17.665 19.000 -0.008 0.000 0.810 117 A HN 0.885 nan 8.150 nan 0.000 0.446 118 A N -1.871 120.949 122.820 -0.000 0.000 2.235 118 A HA 0.404 4.724 4.320 -0.000 0.000 0.208 118 A C 1.761 179.348 177.584 0.004 0.000 1.172 118 A CA 1.203 53.240 52.037 0.002 0.000 0.786 118 A CB -0.923 18.077 19.000 -0.000 0.000 0.804 118 A HN 1.874 nan 8.150 nan 0.000 0.479 119 G N -1.847 106.958 108.800 0.007 0.000 2.157 119 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.248 119 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.248 119 G C 0.080 174.985 174.900 0.009 0.000 0.979 119 G CA 0.099 45.204 45.100 0.009 0.000 0.650 119 G HN 0.806 nan 8.290 nan 0.000 0.529 120 V N 2.389 122.308 119.914 0.010 0.000 2.407 120 V HA 0.496 4.616 4.120 -0.000 0.000 0.278 120 V C -1.549 174.557 176.094 0.020 0.000 1.037 120 V CA -1.717 60.590 62.300 0.011 0.000 0.900 120 V CB 1.590 33.417 31.823 0.007 0.000 0.983 120 V HN 0.153 nan 8.190 nan 0.000 0.459 121 P HA 0.243 nan 4.420 nan 0.000 0.271 121 P C -0.540 176.793 177.300 0.054 0.000 1.216 121 P CA -0.074 63.047 63.100 0.035 0.000 0.776 121 P CB 0.578 32.293 31.700 0.025 0.000 0.881 122 M N 1.532 121.187 119.600 0.090 0.000 2.528 122 M HA 0.540 5.020 4.480 -0.000 0.000 0.318 122 M C 0.525 176.949 176.300 0.207 0.000 1.195 122 M CA -0.880 54.507 55.300 0.144 0.000 1.000 122 M CB 1.665 34.366 32.600 0.168 0.000 1.615 122 M HN 0.302 nan 8.290 nan 0.000 0.469 123 A N 2.248 125.251 122.820 0.304 0.000 2.371 123 A HA 0.533 4.853 4.320 -0.000 0.000 0.257 123 A C -2.432 175.378 177.584 0.375 0.000 1.089 123 A CA -1.394 50.837 52.037 0.323 0.000 0.794 123 A CB -0.693 18.518 19.000 0.352 0.000 1.029 123 A HN 0.418 nan 8.150 nan 0.000 0.488 124 P HA 0.068 nan 4.420 nan 0.000 0.261 124 P C -0.573 176.781 177.300 0.090 0.000 1.173 124 P CA 1.130 64.265 63.100 0.057 0.000 0.760 124 P CB 0.091 31.804 31.700 0.022 0.000 0.783 125 H N 1.400 120.393 119.070 -0.129 0.000 3.042 125 H HA 0.500 5.056 4.556 -0.000 0.000 0.346 125 H C -1.411 173.777 175.328 -0.234 0.000 1.294 125 H CA -1.039 54.761 56.048 -0.415 0.000 1.141 125 H CB 0.706 29.898 29.762 -0.950 0.000 1.872 125 H HN 0.162 nan 8.280 nan 0.000 0.541 126 I N 2.341 122.785 120.570 -0.210 0.000 2.378 126 I HA 0.157 4.327 4.170 -0.000 0.000 0.291 126 I C -0.226 175.909 176.117 0.030 0.000 0.992 126 I CA -0.775 60.471 61.300 -0.089 0.000 1.154 126 I CB 1.387 39.329 38.000 -0.096 0.000 1.315 126 I HN 0.384 nan 8.210 nan 0.000 0.448 127 N N 7.568 126.374 118.700 0.177 0.000 2.488 127 N HA 0.505 5.245 4.740 -0.000 0.000 0.274 127 N C -0.702 174.939 175.510 0.220 0.000 1.111 127 N CA -0.043 53.156 53.050 0.248 0.000 0.974 127 N CB 2.068 40.760 38.487 0.341 0.000 1.089 127 N HN 0.428 nan 8.380 nan 0.000 0.465 128 I N 0.692 121.399 120.570 0.229 0.000 2.608 128 I HA 0.220 4.390 4.170 -0.000 0.000 0.295 128 I C -0.221 176.026 176.117 0.217 0.000 1.049 128 I CA -0.535 60.857 61.300 0.153 0.000 1.063 128 I CB 1.992 40.052 38.000 0.100 0.000 1.248 128 I HN 0.238 nan 8.210 nan 0.000 0.424 129 S N 5.441 121.212 115.700 0.118 0.000 2.502 129 S HA 0.635 5.105 4.470 -0.000 0.000 0.304 129 S C -0.957 173.532 174.600 -0.186 0.000 1.097 129 S CA -0.460 57.754 58.200 0.023 0.000 1.045 129 S CB 1.792 65.079 63.200 0.145 0.000 1.019 129 S HN 0.380 nan 8.310 nan 0.000 0.481 130 L N 3.746 124.763 121.223 -0.344 0.000 2.329 130 L HA 0.796 5.136 4.340 -0.000 0.000 0.279 130 L C -1.827 174.786 176.870 -0.429 0.000 1.014 130 L CA -0.216 54.467 54.840 -0.262 0.000 0.814 130 L CB 0.534 42.505 42.059 -0.147 0.000 1.257 130 L HN 0.571 nan 8.230 nan 0.000 0.424 131 F N 3.975 123.968 119.950 0.072 0.000 2.576 131 F HA 0.921 5.448 4.527 -0.001 0.000 0.313 131 F C 0.141 176.003 175.800 0.103 0.000 1.078 131 F CA -0.133 57.934 58.000 0.112 0.000 0.921 131 F CB 2.153 41.284 39.000 0.218 0.000 1.232 131 F HN 0.756 nan 8.300 nan 0.000 0.459 132 A N 1.738 124.695 122.820 0.228 0.000 2.549 132 A HA 0.593 4.913 4.320 -0.000 0.000 0.291 132 A C -1.200 176.413 177.584 0.048 0.000 1.034 132 A CA -1.254 50.856 52.037 0.121 0.000 0.655 132 A CB 1.198 20.251 19.000 0.088 0.000 1.299 132 A HN 0.880 nan 8.150 nan 0.000 0.427 133 R N 0.456 120.955 120.500 -0.003 0.000 2.623 133 R HA 0.447 4.787 4.340 -0.000 0.000 0.271 133 R C 0.915 177.205 176.300 -0.017 0.000 1.043 133 R CA 0.842 56.919 56.100 -0.038 0.000 1.083 133 R CB 0.195 30.444 30.300 -0.086 0.000 0.974 133 R HN 2.559 nan 8.270 nan 0.000 0.436 134 G N 2.423 111.210 108.800 -0.021 0.000 2.195 134 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.246 134 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.246 134 G C 0.098 174.983 174.900 -0.025 0.000 0.984 134 G CA 0.133 45.222 45.100 -0.019 0.000 0.633 134 G HN 0.595 nan 8.290 nan 0.000 0.525 135 I N 1.923 122.480 120.570 -0.022 0.000 2.330 135 I HA 0.247 4.417 4.170 -0.000 0.000 0.286 135 I C 0.908 177.013 176.117 -0.020 0.000 1.025 135 I CA -0.949 60.324 61.300 -0.045 0.000 1.197 135 I CB 1.205 39.168 38.000 -0.062 0.000 1.358 135 I HN -0.048 nan 8.210 nan 0.000 0.467 136 N N 5.456 124.134 118.700 -0.036 0.000 2.142 136 N HA 0.034 4.773 4.740 -0.000 0.000 0.186 136 N C 0.334 175.844 175.510 0.000 0.000 1.023 136 N CA 1.304 54.345 53.050 -0.015 0.000 0.852 136 N CB 0.709 39.180 38.487 -0.027 0.000 0.998 136 N HN 0.519 nan 8.380 nan 0.000 0.424 137 I N 1.524 122.063 120.570 -0.051 0.000 2.582 137 I HA 0.091 4.260 4.170 -0.000 0.000 0.292 137 I C -0.355 175.638 176.117 -0.207 0.000 1.066 137 I CA -0.925 60.333 61.300 -0.070 0.000 1.053 137 I CB 1.557 39.482 38.000 -0.125 0.000 1.241 137 I HN 0.128 nan 8.210 nan 0.000 0.421 138 H N 6.645 125.523 119.070 -0.320 0.000 2.852 138 H HA 0.219 4.775 4.556 -0.000 0.000 0.362 138 H C -1.340 173.584 175.328 -0.673 0.000 1.122 138 H CA -0.255 55.404 56.048 -0.648 0.000 1.419 138 H CB 0.465 29.444 29.762 -1.305 0.000 1.401 138 H HN 0.468 nan 8.280 nan 0.000 0.609 139 L N 3.319 124.159 121.223 -0.637 0.000 2.295 139 L HA 0.223 4.563 4.340 -0.000 0.000 0.285 139 L C 0.328 176.978 176.870 -0.366 0.000 1.035 139 L CA -0.647 53.818 54.840 -0.624 0.000 0.806 139 L CB 0.954 42.454 42.059 -0.932 0.000 1.214 139 L HN 0.562 nan 8.230 nan 0.000 0.426 140 H N 1.452 120.511 119.070 -0.017 0.000 2.458 140 H HA 0.512 5.068 4.556 -0.001 0.000 0.330 140 H C -0.294 175.299 175.328 0.441 0.000 1.111 140 H CA -0.131 56.053 56.048 0.227 0.000 1.245 140 H CB 2.235 32.142 29.762 0.242 0.000 1.456 140 H HN 0.523 nan 8.280 nan 0.000 0.488 141 T N 2.036 116.945 114.554 0.591 0.000 2.731 141 T HA 0.533 4.882 4.350 -0.000 0.000 0.300 141 T C -0.982 174.028 174.700 0.515 0.000 1.283 141 T CA -0.786 61.619 62.100 0.508 0.000 1.005 141 T CB 1.759 70.831 68.868 0.341 0.000 1.420 141 T HN 0.629 nan 8.240 nan 0.000 0.503 142 R N 0.813 121.595 120.500 0.471 0.000 2.744 142 R HA 0.658 4.998 4.340 -0.000 0.000 0.279 142 R C -1.281 174.957 176.300 -0.102 0.000 0.977 142 R CA -0.852 55.361 56.100 0.188 0.000 0.906 142 R CB 2.152 32.526 30.300 0.123 0.000 1.197 142 R HN 0.533 nan 8.270 nan 0.000 0.463 143 L N 2.798 123.740 121.223 -0.467 0.000 2.296 143 L HA 0.510 4.850 4.340 -0.000 0.000 0.286 143 L C -1.458 174.903 176.870 -0.848 0.000 1.023 143 L CA -0.520 53.721 54.840 -0.997 0.000 0.812 143 L CB 0.612 42.036 42.059 -1.058 0.000 1.223 143 L HN 0.560 nan 8.230 nan 0.000 0.421 144 Y N 3.402 123.304 120.300 -0.664 0.000 2.587 144 Y HA 0.535 5.084 4.550 -0.000 0.000 0.337 144 Y C -0.686 174.787 175.900 -0.712 0.000 1.065 144 Y CA -0.431 57.367 58.100 -0.502 0.000 1.126 144 Y CB 1.722 40.090 38.460 -0.154 0.000 1.279 144 Y HN 0.343 nan 8.280 nan 0.000 0.489 145 F N 1.066 121.032 119.950 0.026 0.000 2.458 145 F HA 0.205 4.732 4.527 -0.000 0.000 0.336 145 F C 1.056 176.899 175.800 0.071 0.000 1.114 145 F CA -1.148 56.803 58.000 -0.082 0.000 0.987 145 F CB 1.086 39.907 39.000 -0.299 0.000 1.130 145 F HN 0.584 nan 8.300 nan 0.000 0.458 146 D N 0.644 121.220 120.400 0.294 0.000 2.263 146 D HA -0.209 4.431 4.640 -0.000 0.000 0.208 146 D C 0.840 177.264 176.300 0.207 0.000 0.971 146 D CA 1.172 55.306 54.000 0.222 0.000 0.867 146 D CB -0.462 40.457 40.800 0.199 0.000 0.929 146 D HN 0.587 nan 8.370 nan 0.000 0.492 147 D N -0.191 120.370 120.400 0.269 0.000 2.370 147 D HA -0.020 4.620 4.640 -0.000 0.000 0.230 147 D C 0.160 176.543 176.300 0.138 0.000 1.143 147 D CA -0.108 54.005 54.000 0.189 0.000 0.834 147 D CB -0.189 40.736 40.800 0.209 0.000 0.944 147 D HN 0.151 nan 8.370 nan 0.000 0.504 148 E N -0.154 120.132 120.200 0.144 0.000 3.428 148 E HA 0.262 4.611 4.350 -0.000 0.000 0.191 148 E C 1.029 177.682 176.600 0.088 0.000 0.980 148 E CA -0.160 56.306 56.400 0.110 0.000 1.305 148 E CB 0.992 30.780 29.700 0.147 0.000 1.105 148 E HN 0.262 nan 8.360 nan 0.000 0.455 149 A N 0.817 123.679 122.820 0.071 0.000 1.927 149 A HA -0.321 3.998 4.320 -0.000 0.000 0.220 149 A C 2.151 179.751 177.584 0.026 0.000 1.185 149 A CA 1.951 54.014 52.037 0.043 0.000 0.639 149 A CB -0.297 18.725 19.000 0.036 0.000 0.820 149 A HN 0.286 nan 8.150 nan 0.000 0.451 150 Q N -1.085 118.732 119.800 0.029 0.000 2.020 150 Q HA -0.131 4.209 4.340 -0.000 0.000 0.202 150 Q C 2.381 178.392 176.000 0.019 0.000 0.982 150 Q CA 1.708 57.522 55.803 0.019 0.000 0.838 150 Q CB -0.348 28.401 28.738 0.018 0.000 0.899 150 Q HN 0.677 nan 8.270 nan 0.000 0.423 151 A N 1.022 123.862 122.820 0.034 0.000 1.877 151 A HA -0.232 4.088 4.320 -0.000 0.000 0.216 151 A C 1.738 179.341 177.584 0.032 0.000 1.186 151 A CA 1.664 53.728 52.037 0.044 0.000 0.620 151 A CB -0.739 18.304 19.000 0.072 0.000 0.822 151 A HN 0.424 nan 8.150 nan 0.000 0.443 152 N N 0.795 119.509 118.700 0.024 0.000 2.094 152 N HA -0.179 4.560 4.740 -0.000 0.000 0.191 152 N C 1.778 177.241 175.510 -0.078 0.000 1.023 152 N CA 1.773 54.789 53.050 -0.057 0.000 0.857 152 N CB -0.683 37.757 38.487 -0.078 0.000 1.013 152 N HN 0.493 nan 8.380 nan 0.000 0.426 153 A N 0.771 123.569 122.820 -0.037 0.000 2.067 153 A HA -0.070 4.250 4.320 -0.000 0.000 0.219 153 A C 1.875 179.441 177.584 -0.030 0.000 1.158 153 A CA 1.203 53.219 52.037 -0.035 0.000 0.661 153 A CB -0.026 18.962 19.000 -0.020 0.000 0.801 153 A HN 0.070 nan 8.150 nan 0.000 0.452 154 K N -1.034 119.355 120.400 -0.018 0.000 2.367 154 K HA 0.097 4.417 4.320 -0.000 0.000 0.194 154 K C 0.364 176.958 176.600 -0.010 0.000 1.027 154 K CA -0.091 56.190 56.287 -0.009 0.000 1.075 154 K CB -0.996 31.506 32.500 0.004 0.000 0.845 154 K HN 0.420 nan 8.250 nan 0.000 0.529 155 C N 4.755 124.041 119.300 -0.022 0.000 2.592 155 C HA 0.061 4.521 4.460 -0.000 0.000 0.408 155 C C -0.781 174.194 174.990 -0.025 0.000 1.436 155 C CA -1.457 57.554 59.018 -0.011 0.000 1.595 155 C CB 0.271 27.985 27.740 -0.043 0.000 2.487 155 C HN 0.282 nan 8.230 nan 0.000 0.610 156 P HA -0.086 nan 4.420 nan 0.000 0.222 156 P C 1.449 178.732 177.300 -0.028 0.000 1.147 156 P CA 1.320 64.410 63.100 -0.017 0.000 0.790 156 P CB 0.057 31.750 31.700 -0.012 0.000 0.780 157 V N -0.247 119.644 119.914 -0.038 0.000 2.331 157 V HA -0.137 3.982 4.120 -0.000 0.000 0.242 157 V C 2.561 178.651 176.094 -0.007 0.000 1.034 157 V CA 1.075 63.339 62.300 -0.059 0.000 1.027 157 V CB -1.214 30.524 31.823 -0.141 0.000 0.667 157 V HN -0.011 nan 8.190 nan 0.000 0.457 158 L N 0.885 122.080 121.223 -0.047 0.000 2.079 158 L HA -0.150 4.190 4.340 -0.000 0.000 0.210 158 L C 2.157 179.003 176.870 -0.041 0.000 1.081 158 L CA 1.795 56.577 54.840 -0.096 0.000 0.752 158 L CB -1.116 40.744 42.059 -0.332 0.000 0.896 158 L HN 0.363 nan 8.230 nan 0.000 0.433 159 N N -0.757 117.921 118.700 -0.037 0.000 2.453 159 N HA -0.100 4.640 4.740 -0.000 0.000 0.183 159 N C 1.746 177.258 175.510 0.005 0.000 1.041 159 N CA 0.792 53.831 53.050 -0.019 0.000 0.900 159 N CB -0.007 38.468 38.487 -0.022 0.000 0.961 159 N HN 0.400 nan 8.380 nan 0.000 0.443 160 L N 0.675 121.912 121.223 0.024 0.000 2.395 160 L HA 0.104 4.443 4.340 -0.000 0.000 0.218 160 L C 0.589 177.497 176.870 0.064 0.000 1.130 160 L CA 0.222 55.089 54.840 0.045 0.000 0.826 160 L CB -0.054 42.037 42.059 0.053 0.000 0.941 160 L HN -0.001 nan 8.230 nan 0.000 0.451 161 I N 0.280 120.892 120.570 0.069 0.000 2.517 161 I HA -0.063 4.107 4.170 -0.000 0.000 0.285 161 I C 1.449 177.580 176.117 0.024 0.000 1.106 161 I CA 0.113 61.447 61.300 0.057 0.000 1.402 161 I CB 0.817 38.847 38.000 0.050 0.000 1.399 161 I HN 0.148 nan 8.210 nan 0.000 0.535 162 E N 4.175 124.388 120.200 0.021 0.000 2.026 162 E HA -0.215 4.135 4.350 -0.000 0.000 0.206 162 E C 0.349 176.950 176.600 0.001 0.000 1.028 162 E CA 1.336 57.742 56.400 0.011 0.000 0.845 162 E CB 0.140 29.846 29.700 0.010 0.000 0.772 162 E HN 0.546 nan 8.360 nan 0.000 0.462 163 Q N 0.019 119.816 119.800 -0.005 0.000 2.322 163 Q HA 0.110 4.450 4.340 -0.000 0.000 0.256 163 Q C -1.952 174.038 176.000 -0.016 0.000 0.960 163 Q CA -1.700 54.096 55.803 -0.011 0.000 0.934 163 Q CB 1.183 29.913 28.738 -0.014 0.000 1.200 163 Q HN 0.092 nan 8.270 nan 0.000 0.435 164 P HA -0.221 nan 4.420 nan 0.000 0.218 164 P C 0.704 177.990 177.300 -0.023 0.000 1.146 164 P CA 1.455 64.542 63.100 -0.021 0.000 0.820 164 P CB 0.492 32.182 31.700 -0.017 0.000 0.778 165 Q N -0.829 118.958 119.800 -0.022 0.000 2.124 165 Q HA -0.087 4.253 4.340 -0.000 0.000 0.202 165 Q C 2.167 178.148 176.000 -0.032 0.000 0.977 165 Q CA 1.280 57.068 55.803 -0.025 0.000 0.850 165 Q CB -0.678 28.045 28.738 -0.024 0.000 0.901 165 Q HN 0.311 nan 8.270 nan 0.000 0.429 166 R N 0.428 120.906 120.500 -0.037 0.000 2.115 166 R HA 0.010 4.349 4.340 -0.000 0.000 0.230 166 R C 2.186 178.456 176.300 -0.049 0.000 1.111 166 R CA 0.982 57.051 56.100 -0.052 0.000 0.976 166 R CB -0.217 30.048 30.300 -0.058 0.000 0.870 166 R HN 0.260 nan 8.270 nan 0.000 0.445 167 R N 0.966 121.444 120.500 -0.037 0.000 2.105 167 R HA -0.168 4.172 4.340 -0.000 0.000 0.239 167 R C 2.010 178.293 176.300 -0.028 0.000 1.135 167 R CA 1.461 57.537 56.100 -0.040 0.000 0.967 167 R CB -0.223 30.044 30.300 -0.056 0.000 0.861 167 R HN 0.351 nan 8.270 nan 0.000 0.442 168 E N -0.151 120.037 120.200 -0.020 0.000 2.209 168 E HA -0.171 4.179 4.350 -0.000 0.000 0.196 168 E C 1.906 178.526 176.600 0.033 0.000 0.993 168 E CA 1.728 58.130 56.400 0.003 0.000 0.819 168 E CB -0.033 29.665 29.700 -0.003 0.000 0.745 168 E HN 0.480 nan 8.360 nan 0.000 0.477 169 T N -1.105 113.454 114.554 0.008 0.000 2.977 169 T HA -0.101 4.249 4.350 -0.000 0.000 0.271 169 T C 1.593 176.384 174.700 0.152 0.000 1.105 169 T CA 0.683 62.789 62.100 0.011 0.000 1.116 169 T CB -0.142 68.674 68.868 -0.088 0.000 0.878 169 T HN 0.116 nan 8.240 nan 0.000 0.509 170 L N -0.322 121.007 121.223 0.178 0.000 2.592 170 L HA 0.428 4.768 4.340 -0.000 0.000 0.227 170 L C 0.213 177.239 176.870 0.260 0.000 1.127 170 L CA -0.135 54.900 54.840 0.324 0.000 0.884 170 L CB -0.136 42.083 42.059 0.266 0.000 1.065 170 L HN 0.255 nan 8.230 nan 0.000 0.457 171 I N 0.690 121.384 120.570 0.205 0.000 2.315 171 I HA 0.263 4.433 4.170 -0.000 0.000 0.291 171 I C 0.666 176.890 176.117 0.178 0.000 1.006 171 I CA -0.041 61.335 61.300 0.127 0.000 1.265 171 I CB 1.439 39.494 38.000 0.092 0.000 1.387 171 I HN -0.068 nan 8.210 nan 0.000 0.475 172 A N 5.235 128.082 122.820 0.046 0.000 2.388 172 A HA 0.674 4.994 4.320 -0.000 0.000 0.257 172 A C 0.302 178.053 177.584 0.279 0.000 1.095 172 A CA -0.547 51.588 52.037 0.164 0.000 0.791 172 A CB 0.218 19.177 19.000 -0.068 0.000 1.029 172 A HN 0.695 nan 8.150 nan 0.000 0.489 173 K N 2.686 123.250 120.400 0.274 0.000 2.262 173 K HA 0.414 4.734 4.320 -0.000 0.000 0.282 173 K C 0.239 176.955 176.600 0.193 0.000 1.066 173 K CA -0.515 55.902 56.287 0.216 0.000 0.901 173 K CB 0.332 32.908 32.500 0.125 0.000 1.089 173 K HN 0.913 nan 8.250 nan 0.000 0.476 174 R N 1.346 121.932 120.500 0.143 0.000 2.623 174 R HA 0.380 4.720 4.340 -0.000 0.000 0.271 174 R C 0.192 176.393 176.300 -0.165 0.000 1.043 174 R CA 0.768 56.716 56.100 -0.254 0.000 1.083 174 R CB -0.153 29.967 30.300 -0.299 0.000 0.974 174 R HN 1.021 nan 8.270 nan 0.000 0.436 175 C N 0.337 119.496 119.300 -0.235 0.000 3.213 175 C HA 0.693 5.153 4.460 -0.000 0.000 0.378 175 C C -1.075 173.827 174.990 -0.148 0.000 2.095 175 C CA -0.930 58.008 59.018 -0.132 0.000 1.161 175 C CB 1.361 29.058 27.740 -0.071 0.000 2.466 175 C HN 0.916 nan 8.230 nan 0.000 0.426 176 E N -0.407 119.739 120.200 -0.090 0.000 2.321 176 E HA 0.634 4.984 4.350 -0.000 0.000 0.281 176 E C -2.081 174.492 176.600 -0.044 0.000 0.910 176 E CA -0.375 55.983 56.400 -0.070 0.000 0.770 176 E CB 2.403 32.068 29.700 -0.059 0.000 1.225 176 E HN 0.640 nan 8.360 nan 0.000 0.417 177 V N 4.752 124.647 119.914 -0.032 0.000 2.376 177 V HA 0.242 4.362 4.120 -0.000 0.000 0.287 177 V C -0.732 175.360 176.094 -0.003 0.000 1.015 177 V CA -0.496 61.794 62.300 -0.017 0.000 0.834 177 V CB 1.503 33.316 31.823 -0.018 0.000 1.001 177 V HN 0.935 nan 8.190 nan 0.000 0.428 178 D N 4.128 124.527 120.400 -0.002 0.000 2.800 178 D HA -0.189 4.451 4.640 -0.000 0.000 0.232 178 D C 1.293 177.593 176.300 0.001 0.000 1.137 178 D CA 1.404 55.406 54.000 0.004 0.000 0.718 178 D CB -1.269 39.541 40.800 0.015 0.000 1.084 178 D HN 1.369 nan 8.370 nan 0.000 0.432 179 G N -0.266 108.529 108.800 -0.007 0.000 2.189 179 G HA2 -0.400 3.560 3.960 -0.000 0.000 0.267 179 G HA3 -0.400 3.560 3.960 -0.000 0.000 0.267 179 G C 0.329 175.223 174.900 -0.010 0.000 0.975 179 G CA 1.260 46.353 45.100 -0.011 0.000 0.644 179 G HN 0.764 nan 8.290 nan 0.000 0.537 180 K N 1.045 121.442 120.400 -0.004 0.000 2.118 180 K HA 0.628 4.948 4.320 -0.000 0.000 0.267 180 K C 0.392 176.980 176.600 -0.020 0.000 0.991 180 K CA -0.058 56.231 56.287 0.005 0.000 0.916 180 K CB 0.794 33.314 32.500 0.033 0.000 1.041 180 K HN 0.015 nan 8.250 nan 0.000 0.455 181 T N 2.553 117.094 114.554 -0.021 0.000 2.817 181 T HA 0.436 4.785 4.350 -0.000 0.000 0.295 181 T C -0.329 174.329 174.700 -0.071 0.000 0.958 181 T CA -0.044 62.008 62.100 -0.079 0.000 1.157 181 T CB 0.581 69.416 68.868 -0.054 0.000 0.898 181 T HN 0.672 nan 8.240 nan 0.000 0.536 182 A N 3.294 126.012 122.820 -0.170 0.000 2.479 182 A HA 0.840 5.160 4.320 -0.000 0.000 0.296 182 A C -1.733 175.715 177.584 -0.226 0.000 1.121 182 A CA -0.913 51.072 52.037 -0.088 0.000 0.743 182 A CB 1.374 20.343 19.000 -0.052 0.000 1.323 182 A HN 0.752 nan 8.150 nan 0.000 0.415 183 Y N -0.307 120.034 120.300 0.068 0.000 2.421 183 Y HA 0.614 5.164 4.550 -0.000 0.000 0.339 183 Y C 0.147 176.080 175.900 0.054 0.000 0.996 183 Y CA -0.461 57.703 58.100 0.107 0.000 1.046 183 Y CB 2.097 40.688 38.460 0.217 0.000 1.226 183 Y HN 0.790 nan 8.280 nan 0.000 0.445 184 R N 3.461 124.086 120.500 0.207 0.000 2.338 184 R HA 0.578 4.918 4.340 -0.000 0.000 0.317 184 R C -2.123 174.325 176.300 0.247 0.000 0.968 184 R CA -0.511 55.658 56.100 0.116 0.000 0.849 184 R CB 0.728 31.054 30.300 0.044 0.000 1.128 184 R HN 0.650 nan 8.270 nan 0.000 0.448 185 F N 4.609 124.582 119.950 0.039 0.000 2.577 185 F HA 0.371 4.898 4.527 -0.000 0.000 0.344 185 F C -1.290 174.619 175.800 0.181 0.000 1.145 185 F CA -0.925 57.152 58.000 0.129 0.000 0.996 185 F CB 1.211 40.320 39.000 0.180 0.000 1.248 185 F HN 0.524 nan 8.300 nan 0.000 0.447 186 D N 6.607 126.933 120.400 -0.124 0.000 2.177 186 D HA 0.436 5.075 4.640 -0.000 0.000 0.247 186 D C -0.138 175.970 176.300 -0.320 0.000 1.063 186 D CA 0.092 54.046 54.000 -0.076 0.000 0.867 186 D CB 2.401 43.254 40.800 0.089 0.000 1.168 186 D HN 0.420 nan 8.370 nan 0.000 0.445 187 I N 1.969 122.474 120.570 -0.108 0.000 2.378 187 I HA 0.308 4.477 4.170 -0.000 0.000 0.291 187 I C 0.325 176.508 176.117 0.110 0.000 0.992 187 I CA -0.673 60.566 61.300 -0.103 0.000 1.154 187 I CB 1.362 39.370 38.000 0.013 0.000 1.315 187 I HN -0.032 nan 8.210 nan 0.000 0.448 188 R N 6.232 126.763 120.500 0.050 0.000 2.320 188 R HA 0.442 4.781 4.340 -0.000 0.000 0.319 188 R C 0.681 177.074 176.300 0.155 0.000 0.969 188 R CA -0.484 55.679 56.100 0.106 0.000 0.857 188 R CB 1.629 31.921 30.300 -0.014 0.000 1.160 188 R HN 0.674 nan 8.270 nan 0.000 0.491 189 I N 0.819 121.517 120.570 0.214 0.000 2.226 189 I HA -0.226 3.944 4.170 -0.000 0.000 0.245 189 I C 1.029 177.276 176.117 0.216 0.000 1.100 189 I CA 1.483 62.944 61.300 0.269 0.000 1.374 189 I CB 0.090 38.161 38.000 0.118 0.000 1.057 189 I HN 0.495 nan 8.210 nan 0.000 0.413 190 Q N -0.377 119.494 119.800 0.117 0.000 2.377 190 Q HA 0.472 4.812 4.340 -0.000 0.000 0.279 190 Q C -0.321 175.696 176.000 0.028 0.000 1.049 190 Q CA 0.092 55.937 55.803 0.070 0.000 0.825 190 Q CB 2.268 31.037 28.738 0.051 0.000 1.401 190 Q HN 0.310 nan 8.270 nan 0.000 0.404 191 G N 2.163 110.969 108.800 0.010 0.000 2.484 191 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.225 191 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.225 191 G C -0.779 174.103 174.900 -0.031 0.000 1.250 191 G CA -0.166 44.926 45.100 -0.013 0.000 0.926 191 G HN 0.693 nan 8.290 nan 0.000 0.581 192 E N 1.739 121.912 120.200 -0.045 0.000 2.606 192 E HA 0.347 4.697 4.350 -0.000 0.000 0.248 192 E C 1.328 177.885 176.600 -0.071 0.000 1.005 192 E CA 1.357 57.723 56.400 -0.058 0.000 0.946 192 E CB -0.553 29.107 29.700 -0.067 0.000 0.928 192 E HN 2.270 nan 8.360 nan 0.000 0.494 193 G N 4.074 112.833 108.800 -0.068 0.000 2.198 193 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.257 193 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.257 193 G C 0.090 174.934 174.900 -0.093 0.000 1.042 193 G CA 0.492 45.544 45.100 -0.081 0.000 0.791 193 G HN 0.672 nan 8.290 nan 0.000 0.502 194 E N 0.839 120.992 120.200 -0.079 0.000 2.465 194 E HA 0.259 4.609 4.350 -0.000 0.000 0.260 194 E C 0.804 177.288 176.600 -0.194 0.000 0.980 194 E CA 0.384 56.733 56.400 -0.084 0.000 0.927 194 E CB 0.257 29.932 29.700 -0.043 0.000 0.934 194 E HN 0.277 nan 8.360 nan 0.000 0.459 195 T N 3.165 117.533 114.554 -0.309 0.000 2.930 195 T HA 0.067 4.417 4.350 -0.000 0.000 0.306 195 T C 0.006 174.154 174.700 -0.921 0.000 1.045 195 T CA -0.668 61.096 62.100 -0.561 0.000 1.134 195 T CB 0.958 69.439 68.868 -0.644 0.000 0.961 195 T HN 0.265 nan 8.240 nan 0.000 0.545 196 V N 3.911 123.416 119.914 -0.681 0.000 2.572 196 V HA 0.245 4.364 4.120 -0.000 0.000 0.291 196 V C -0.365 175.145 176.094 -0.973 0.000 1.039 196 V CA 0.218 62.124 62.300 -0.656 0.000 1.055 196 V CB -0.300 31.239 31.823 -0.473 0.000 0.969 196 V HN 0.626 nan 8.190 nan 0.000 0.482 197 F N 4.517 124.242 119.950 -0.376 0.000 2.540 197 F HA 0.688 5.215 4.527 -0.000 0.000 0.317 197 F C -0.224 175.403 175.800 -0.288 0.000 1.104 197 F CA -1.025 56.793 58.000 -0.303 0.000 0.913 197 F CB 1.496 40.411 39.000 -0.142 0.000 1.170 197 F HN 0.248 nan 8.300 nan 0.000 0.450 198 F N 0.674 120.811 119.950 0.311 0.000 2.509 198 F HA 0.511 5.037 4.527 -0.001 0.000 0.334 198 F C -0.122 175.748 175.800 0.117 0.000 1.060 198 F CA -0.971 57.167 58.000 0.229 0.000 0.997 198 F CB 1.083 40.283 39.000 0.334 0.000 1.271 198 F HN 0.257 nan 8.300 nan 0.000 0.488 199 D N 0.490 121.074 120.400 0.307 0.000 2.787 199 D HA 0.554 5.194 4.640 -0.000 0.000 0.246 199 D C -1.257 175.099 176.300 0.094 0.000 1.150 199 D CA -0.186 53.839 54.000 0.042 0.000 0.864 199 D CB 1.192 42.019 40.800 0.044 0.000 1.481 199 D HN 0.266 nan 8.370 nan 0.000 0.509 200 F N 0.000 119.952 119.950 0.004 0.000 2.286 200 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 200 F CA 0.000 57.971 58.000 -0.049 0.000 1.383 200 F CB 0.000 38.932 39.000 -0.112 0.000 1.145 200 F HN 0.000 nan 8.300 nan 0.000 0.574