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 1ykm_1_A 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 0.000 177.301 177.300 0.002 0.000 1.155 1 P CA 0.000 63.101 63.100 0.002 0.000 0.800 1 P CB 0.000 31.701 31.700 0.002 0.000 0.726 2 I N 1.655 122.226 120.570 0.002 0.000 2.452 2 I HA 0.176 4.345 4.170 -0.000 0.000 0.287 2 I C 0.202 176.321 176.117 0.002 0.000 1.079 2 I CA 0.125 61.427 61.300 0.002 0.000 1.387 2 I CB 0.156 38.157 38.000 0.003 0.000 1.404 2 I HN 0.258 nan 8.210 nan 0.000 0.522 3 E N 6.151 126.353 120.200 0.002 0.000 2.158 3 E HA 0.432 4.782 4.350 -0.000 0.000 0.271 3 E C -0.552 176.049 176.600 0.002 0.000 0.911 3 E CA -0.907 55.494 56.400 0.002 0.000 0.767 3 E CB 2.683 32.383 29.700 0.001 0.000 1.120 3 E HN 0.239 nan 8.360 nan 0.000 0.405 4 L N 1.540 122.765 121.223 0.003 0.000 2.440 4 L HA 0.387 4.726 4.340 -0.000 0.000 0.262 4 L C 0.375 177.246 176.870 0.002 0.000 1.072 4 L CA -0.698 54.144 54.840 0.003 0.000 0.798 4 L CB 0.278 42.339 42.059 0.004 0.000 1.307 4 L HN 0.443 nan 8.230 nan 0.000 0.475 5 L N 1.754 122.978 121.223 0.002 0.000 2.453 5 L HA 0.181 4.521 4.340 -0.000 0.000 0.272 5 L C -1.839 175.033 176.870 0.003 0.000 1.182 5 L CA -1.463 53.378 54.840 0.002 0.000 0.858 5 L CB -0.049 42.011 42.059 0.002 0.000 1.120 5 L HN 0.469 nan 8.230 nan 0.000 0.474 6 P HA 0.118 nan 4.420 nan 0.000 0.279 6 P C -0.610 176.693 177.300 0.005 0.000 1.239 6 P CA -0.568 62.535 63.100 0.003 0.000 0.789 6 P CB 0.624 32.325 31.700 0.002 0.000 0.933 7 E N 1.208 121.413 120.200 0.007 0.000 2.392 7 E HA 0.055 4.405 4.350 -0.000 0.000 0.264 7 E C -0.494 176.113 176.600 0.012 0.000 1.024 7 E CA -0.180 56.227 56.400 0.012 0.000 0.903 7 E CB 0.373 30.083 29.700 0.016 0.000 0.963 7 E HN 0.352 nan 8.360 nan 0.000 0.432 8 T N 6.321 120.883 114.554 0.014 0.000 2.871 8 T HA 0.087 4.437 4.350 -0.000 0.000 0.296 8 T C -2.159 172.552 174.700 0.019 0.000 0.998 8 T CA -0.822 61.286 62.100 0.013 0.000 1.162 8 T CB 0.378 69.254 68.868 0.013 0.000 0.947 8 T HN 0.405 nan 8.240 nan 0.000 0.536 9 P HA 0.163 nan 4.420 nan 0.000 0.269 9 P C -0.252 177.063 177.300 0.024 0.000 1.209 9 P CA -0.240 62.868 63.100 0.013 0.000 0.776 9 P CB 0.531 32.234 31.700 0.006 0.000 0.876 10 S N 2.038 117.756 115.700 0.029 0.000 2.601 10 S HA 0.290 4.760 4.470 -0.000 0.000 0.271 10 S C -0.569 174.052 174.600 0.035 0.000 1.305 10 S CA -0.406 57.826 58.200 0.052 0.000 1.022 10 S CB 0.038 63.277 63.200 0.066 0.000 0.940 10 S HN 0.281 nan 8.310 nan 0.000 0.525 11 Q N 1.109 120.938 119.800 0.049 0.000 2.456 11 Q HA 0.288 4.628 4.340 -0.000 0.000 0.284 11 Q C -0.471 175.558 176.000 0.049 0.000 1.061 11 Q CA -0.608 55.213 55.803 0.030 0.000 0.799 11 Q CB 1.552 30.299 28.738 0.017 0.000 1.445 11 Q HN 0.787 nan 8.270 nan 0.000 0.411 12 T N -0.148 114.423 114.554 0.028 0.000 2.932 12 T HA 0.179 4.529 4.350 -0.000 0.000 0.312 12 T C 1.182 175.903 174.700 0.035 0.000 1.071 12 T CA 0.756 62.877 62.100 0.035 0.000 1.128 12 T CB 0.496 69.365 68.868 0.002 0.000 0.984 12 T HN 0.613 nan 8.240 nan 0.000 0.549 13 A N 3.488 126.346 122.820 0.064 0.000 2.015 13 A HA 0.456 4.776 4.320 -0.000 0.000 0.219 13 A C 1.452 179.000 177.584 -0.059 0.000 1.163 13 A CA 1.067 53.109 52.037 0.007 0.000 0.646 13 A CB -1.385 17.645 19.000 0.050 0.000 0.806 13 A HN 2.051 nan 8.150 nan 0.000 0.448 14 G N -1.821 106.943 108.800 -0.059 0.000 2.730 14 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.686 14 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.686 14 G C -1.301 173.482 174.900 -0.195 0.000 1.343 14 G CA -0.217 44.813 45.100 -0.117 0.000 0.826 14 G HN 0.159 nan 8.290 nan 0.000 0.582 15 P HA -0.054 nan 4.420 nan 0.000 0.218 15 P C 0.513 177.532 177.300 -0.467 0.000 1.149 15 P CA 1.511 64.326 63.100 -0.475 0.000 0.817 15 P CB 0.010 31.246 31.700 -0.773 0.000 0.785 16 Y N -0.646 119.611 120.300 -0.071 0.000 2.867 16 Y HA 0.212 4.762 4.550 -0.000 0.000 0.351 16 Y C 1.926 177.743 175.900 -0.139 0.000 1.046 16 Y CA -1.017 57.036 58.100 -0.079 0.000 1.520 16 Y CB -0.816 37.620 38.460 -0.039 0.000 1.337 16 Y HN -0.229 nan 8.280 nan 0.000 0.525 17 V N -0.288 119.518 119.914 -0.179 0.000 2.759 17 V HA -0.270 3.850 4.120 -0.000 0.000 0.256 17 V C 1.668 177.613 176.094 -0.250 0.000 1.080 17 V CA 2.115 64.253 62.300 -0.270 0.000 1.101 17 V CB -0.275 31.340 31.823 -0.346 0.000 0.698 17 V HN 0.665 nan 8.190 nan 0.000 0.477 18 H N 0.275 119.326 119.070 -0.033 0.000 2.457 18 H HA -0.029 4.527 4.556 -0.000 0.000 0.294 18 H C 2.206 177.503 175.328 -0.052 0.000 1.064 18 H CA 1.608 57.643 56.048 -0.021 0.000 1.330 18 H CB -0.127 29.686 29.762 0.084 0.000 1.395 18 H HN 0.656 nan 8.280 nan 0.000 0.541 19 I N -1.911 118.701 120.570 0.070 0.000 2.830 19 I HA 0.043 4.213 4.170 -0.000 0.000 0.263 19 I C 2.009 178.103 176.117 -0.038 0.000 1.230 19 I CA 1.534 62.840 61.300 0.010 0.000 1.480 19 I CB 0.095 38.096 38.000 0.002 0.000 1.095 19 I HN 0.128 nan 8.210 nan 0.000 0.455 20 G N 0.948 109.704 108.800 -0.073 0.000 2.781 20 G HA2 0.308 4.268 3.960 -0.000 0.000 0.208 20 G HA3 0.308 4.268 3.960 -0.000 0.000 0.208 20 G C 1.307 176.130 174.900 -0.128 0.000 1.099 20 G CA -0.055 44.986 45.100 -0.099 0.000 0.776 20 G HN 0.361 nan 8.290 nan 0.000 0.532 21 L N -0.241 120.868 121.223 -0.190 0.000 2.920 21 L HA 0.505 4.845 4.340 -0.000 0.000 0.257 21 L C 0.924 177.795 176.870 0.001 0.000 1.150 21 L CA 0.273 54.985 54.840 -0.213 0.000 0.959 21 L CB 1.054 42.696 42.059 -0.694 0.000 1.321 21 L HN 0.174 nan 8.230 nan 0.000 0.555 22 A N -0.151 122.667 122.820 -0.004 0.000 3.474 22 A HA 0.401 4.721 4.320 -0.000 0.000 0.251 22 A C 0.478 177.942 177.584 -0.200 0.000 1.062 22 A CA -0.320 51.677 52.037 -0.066 0.000 0.945 22 A CB 0.017 19.157 19.000 0.233 0.000 1.296 22 A HN 0.065 nan 8.150 nan 0.000 0.592 23 L N 0.271 121.377 121.223 -0.195 0.000 2.081 23 L HA -0.192 4.148 4.340 -0.000 0.000 0.212 23 L C 2.384 179.135 176.870 -0.200 0.000 1.080 23 L CA 2.496 57.241 54.840 -0.158 0.000 0.754 23 L CB -0.333 41.654 42.059 -0.121 0.000 0.893 23 L HN 0.804 nan 8.230 nan 0.000 0.433 24 E N -0.459 119.539 120.200 -0.338 0.000 2.072 24 E HA -0.194 4.156 4.350 -0.000 0.000 0.191 24 E C 2.188 178.642 176.600 -0.243 0.000 0.985 24 E CA 0.951 57.167 56.400 -0.306 0.000 0.801 24 E CB -0.031 29.406 29.700 -0.439 0.000 0.750 24 E HN 0.466 nan 8.360 nan 0.000 0.452 25 A N 0.575 123.198 122.820 -0.328 0.000 2.119 25 A HA 0.067 4.387 4.320 -0.000 0.000 0.217 25 A C 2.065 179.582 177.584 -0.112 0.000 1.153 25 A CA 1.224 53.149 52.037 -0.186 0.000 0.692 25 A CB -0.213 18.661 19.000 -0.211 0.000 0.799 25 A HN 0.326 nan 8.150 nan 0.000 0.458 26 A N -1.520 121.252 122.820 -0.080 0.000 2.275 26 A HA 0.441 4.760 4.320 -0.000 0.000 0.212 26 A C 1.622 179.202 177.584 -0.007 0.000 1.201 26 A CA 0.930 52.976 52.037 0.016 0.000 0.843 26 A CB -0.893 18.137 19.000 0.051 0.000 0.873 26 A HN 1.751 nan 8.150 nan 0.000 0.492 27 G N -0.057 108.722 108.800 -0.035 0.000 2.249 27 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.273 27 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.273 27 G C -0.275 174.602 174.900 -0.038 0.000 1.036 27 G CA 0.376 45.457 45.100 -0.031 0.000 0.824 27 G HN 0.484 nan 8.290 nan 0.000 0.504 28 N N 0.272 118.941 118.700 -0.051 0.000 2.335 28 N HA 0.597 5.336 4.740 -0.000 0.000 0.304 28 N C -2.365 173.112 175.510 -0.056 0.000 1.135 28 N CA -1.600 51.420 53.050 -0.050 0.000 0.817 28 N CB 2.036 40.494 38.487 -0.049 0.000 1.294 28 N HN 0.061 nan 8.380 nan 0.000 0.497 29 P HA 0.058 nan 4.420 nan 0.000 0.271 29 P C -0.150 177.121 177.300 -0.050 0.000 1.220 29 P CA -0.054 63.019 63.100 -0.044 0.000 0.768 29 P CB 0.140 31.821 31.700 -0.033 0.000 0.848 30 T N 1.582 116.103 114.554 -0.054 0.000 2.874 30 T HA 0.443 4.793 4.350 -0.000 0.000 0.281 30 T C 0.543 175.225 174.700 -0.031 0.000 0.994 30 T CA -0.758 61.309 62.100 -0.055 0.000 1.015 30 T CB 1.168 69.993 68.868 -0.071 0.000 1.028 30 T HN 0.285 nan 8.240 nan 0.000 0.523 31 R N 0.209 120.695 120.500 -0.022 0.000 2.549 31 R HA 0.326 4.666 4.340 -0.000 0.000 0.259 31 R C 1.096 177.400 176.300 0.006 0.000 1.095 31 R CA -0.835 55.261 56.100 -0.006 0.000 1.148 31 R CB 0.326 30.625 30.300 -0.000 0.000 1.181 31 R HN 0.658 nan 8.270 nan 0.000 0.571 32 D N 0.961 121.369 120.400 0.014 0.000 2.116 32 D HA -0.152 4.488 4.640 -0.000 0.000 0.193 32 D C -0.078 176.245 176.300 0.039 0.000 0.998 32 D CA 1.740 55.754 54.000 0.023 0.000 0.836 32 D CB 0.287 41.101 40.800 0.023 0.000 0.951 32 D HN 0.365 nan 8.370 nan 0.000 0.449 33 Q N 0.597 120.428 119.800 0.051 0.000 2.327 33 Q HA 0.285 4.625 4.340 -0.000 0.000 0.270 33 Q C -0.636 175.424 176.000 0.101 0.000 1.022 33 Q CA -0.466 55.387 55.803 0.084 0.000 0.773 33 Q CB 2.253 31.049 28.738 0.097 0.000 1.251 33 Q HN 0.002 nan 8.270 nan 0.000 0.457 34 E N 2.315 122.591 120.200 0.127 0.000 2.277 34 E HA 0.461 4.811 4.350 -0.000 0.000 0.266 34 E C -0.622 176.132 176.600 0.258 0.000 0.901 34 E CA -0.862 55.624 56.400 0.145 0.000 0.782 34 E CB 2.284 32.031 29.700 0.077 0.000 1.228 34 E HN 0.526 nan 8.360 nan 0.000 0.424 35 I N 1.846 122.580 120.570 0.272 0.000 2.291 35 I HA 0.296 4.466 4.170 -0.000 0.000 0.290 35 I C 0.157 176.554 176.117 0.467 0.000 1.050 35 I CA -0.343 61.159 61.300 0.338 0.000 1.245 35 I CB 0.693 38.794 38.000 0.168 0.000 1.405 35 I HN 0.254 nan 8.210 nan 0.000 0.478 36 W N 5.577 126.975 121.300 0.162 0.000 3.810 36 W HA 0.183 4.843 4.660 -0.001 0.000 0.395 36 W C 0.631 177.203 176.519 0.088 0.000 1.216 36 W CA -0.602 56.811 57.345 0.113 0.000 0.895 36 W CB 1.242 30.768 29.460 0.110 0.000 2.031 36 W HN 0.526 nan 8.180 nan 0.000 0.639 37 N N 1.553 119.907 118.700 -0.576 0.000 2.449 37 N HA -0.027 4.713 4.740 -0.000 0.000 0.191 37 N C -0.075 175.399 175.510 -0.061 0.000 1.161 37 N CA 0.330 53.112 53.050 -0.445 0.000 0.863 37 N CB -0.222 37.857 38.487 -0.681 0.000 0.980 37 N HN 0.175 nan 8.380 nan 0.000 0.458 38 R N 0.445 120.970 120.500 0.041 0.000 2.471 38 R HA 0.292 4.632 4.340 -0.000 0.000 0.292 38 R C 0.318 176.652 176.300 0.057 0.000 1.192 38 R CA -0.391 55.764 56.100 0.092 0.000 1.257 38 R CB 0.225 30.575 30.300 0.083 0.000 1.130 38 R HN 0.016 nan 8.270 nan 0.000 0.558 39 L N 1.541 122.781 121.223 0.029 0.000 2.109 39 L HA 0.150 4.489 4.340 -0.000 0.000 0.207 39 L C 0.821 177.637 176.870 -0.090 0.000 1.086 39 L CA 1.214 55.989 54.840 -0.109 0.000 0.760 39 L CB -0.040 41.922 42.059 -0.161 0.000 0.910 39 L HN 0.457 nan 8.230 nan 0.000 0.437 40 A N -0.723 122.175 122.820 0.131 0.000 2.331 40 A HA 0.548 4.868 4.320 -0.000 0.000 0.320 40 A C -0.262 177.449 177.584 0.212 0.000 1.138 40 A CA -0.658 51.525 52.037 0.243 0.000 0.790 40 A CB 0.716 19.865 19.000 0.248 0.000 1.206 40 A HN 0.026 nan 8.150 nan 0.000 0.470 41 K N 2.394 122.912 120.400 0.196 0.000 2.118 41 K HA 0.311 4.630 4.320 -0.000 0.000 0.264 41 K C -1.822 174.906 176.600 0.214 0.000 1.000 41 K CA -1.751 54.627 56.287 0.150 0.000 0.929 41 K CB 0.963 33.519 32.500 0.093 0.000 1.021 41 K HN 0.301 nan 8.250 nan 0.000 0.463 42 P HA -0.238 nan 4.420 nan 0.000 0.218 42 P C 0.262 177.519 177.300 -0.072 0.000 1.146 42 P CA 1.426 64.501 63.100 -0.041 0.000 0.820 42 P CB 0.105 31.773 31.700 -0.054 0.000 0.778 43 D N -1.804 118.617 120.400 0.036 0.000 2.325 43 D HA 0.087 4.727 4.640 -0.000 0.000 0.225 43 D C 0.327 176.689 176.300 0.103 0.000 1.096 43 D CA -0.184 53.840 54.000 0.040 0.000 0.844 43 D CB -0.081 40.734 40.800 0.026 0.000 0.925 43 D HN 0.018 nan 8.370 nan 0.000 0.513 44 A N 2.462 125.411 122.820 0.214 0.000 2.401 44 A HA 0.408 4.728 4.320 -0.000 0.000 0.259 44 A C -2.105 175.582 177.584 0.171 0.000 1.103 44 A CA -1.158 50.991 52.037 0.186 0.000 0.789 44 A CB 0.231 19.347 19.000 0.193 0.000 1.035 44 A HN 0.095 nan 8.150 nan 0.000 0.491 45 P HA 0.447 nan 4.420 nan 0.000 0.271 45 P C 0.398 177.626 177.300 -0.119 0.000 1.216 45 P CA 1.087 64.171 63.100 -0.026 0.000 0.776 45 P CB 0.920 32.584 31.700 -0.061 0.000 0.881 46 G N 1.239 109.991 108.800 -0.081 0.000 2.408 46 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.682 46 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.682 46 G C -1.305 173.562 174.900 -0.054 0.000 1.303 46 G CA -0.790 44.224 45.100 -0.142 0.000 0.966 46 G HN 0.659 nan 8.290 nan 0.000 0.560 47 E N 0.418 120.561 120.200 -0.095 0.000 2.105 47 E HA 0.253 4.603 4.350 -0.000 0.000 0.285 47 E C -0.029 176.553 176.600 -0.030 0.000 1.055 47 E CA -0.512 55.877 56.400 -0.018 0.000 0.843 47 E CB 0.074 29.743 29.700 -0.052 0.000 1.067 47 E HN 0.476 nan 8.360 nan 0.000 0.398 48 H N 5.626 124.685 119.070 -0.018 0.000 2.899 48 H HA 0.161 4.717 4.556 -0.000 0.000 0.303 48 H C 0.323 175.678 175.328 0.046 0.000 1.042 48 H CA 0.128 56.190 56.048 0.023 0.000 1.479 48 H CB 0.238 30.024 29.762 0.040 0.000 1.493 48 H HN 0.463 nan 8.280 nan 0.000 0.534 49 I N 0.954 121.596 120.570 0.120 0.000 2.892 49 I HA 0.401 4.571 4.170 -0.000 0.000 0.306 49 I C -1.173 175.022 176.117 0.129 0.000 1.078 49 I CA -1.415 59.974 61.300 0.147 0.000 1.032 49 I CB 2.180 40.323 38.000 0.238 0.000 1.229 49 I HN 0.211 nan 8.210 nan 0.000 0.435 50 L N 5.191 126.470 121.223 0.093 0.000 2.322 50 L HA 0.643 4.983 4.340 -0.000 0.000 0.281 50 L C -1.387 175.514 176.870 0.051 0.000 1.014 50 L CA -0.372 54.453 54.840 -0.025 0.000 0.815 50 L CB 1.448 43.455 42.059 -0.086 0.000 1.247 50 L HN 0.623 nan 8.230 nan 0.000 0.421 51 L N 6.613 127.853 121.223 0.027 0.000 2.322 51 L HA 0.638 4.978 4.340 -0.000 0.000 0.281 51 L C -0.925 175.871 176.870 -0.124 0.000 1.014 51 L CA -0.869 54.026 54.840 0.092 0.000 0.815 51 L CB 1.740 43.961 42.059 0.269 0.000 1.247 51 L HN 0.540 nan 8.230 nan 0.000 0.421 52 L N 0.889 121.906 121.223 -0.344 0.000 2.415 52 L HA 1.073 5.413 4.340 -0.000 0.000 0.256 52 L C -0.505 175.762 176.870 -1.005 0.000 1.010 52 L CA -0.500 53.915 54.840 -0.709 0.000 0.826 52 L CB 1.149 42.987 42.059 -0.367 0.000 1.405 52 L HN 0.639 nan 8.230 nan 0.000 0.410 53 G N 0.673 108.620 108.800 -1.422 0.000 2.451 53 G HA2 0.510 4.469 3.960 -0.000 0.000 0.292 53 G HA3 0.510 4.469 3.960 -0.000 0.000 0.292 53 G C -2.072 172.398 174.900 -0.716 0.000 1.427 53 G CA -0.584 43.951 45.100 -0.941 0.000 0.792 53 G HN 0.738 nan 8.290 nan 0.000 0.498 54 Q N -1.184 118.482 119.800 -0.223 0.000 2.399 54 Q HA 0.698 5.038 4.340 -0.000 0.000 0.276 54 Q C -1.056 174.925 176.000 -0.031 0.000 1.098 54 Q CA -1.023 54.690 55.803 -0.150 0.000 0.827 54 Q CB 3.251 31.809 28.738 -0.299 0.000 1.386 54 Q HN 0.392 nan 8.270 nan 0.000 0.443 55 V N 1.817 121.664 119.914 -0.111 0.000 2.448 55 V HA 0.434 4.554 4.120 -0.000 0.000 0.295 55 V C -1.320 174.653 176.094 -0.202 0.000 1.025 55 V CA -0.728 61.561 62.300 -0.018 0.000 0.859 55 V CB 0.639 32.514 31.823 0.086 0.000 0.988 55 V HN 0.612 nan 8.190 nan 0.000 0.431 56 Y N 2.348 122.671 120.300 0.038 0.000 2.468 56 Y HA 0.570 5.120 4.550 -0.001 0.000 0.342 56 Y C 0.384 176.296 175.900 0.020 0.000 1.021 56 Y CA -1.044 57.068 58.100 0.020 0.000 1.079 56 Y CB 1.547 40.002 38.460 -0.008 0.000 1.226 56 Y HN 0.825 nan 8.280 nan 0.000 0.460 57 D N -0.238 120.266 120.400 0.174 0.000 2.511 57 D HA 0.238 4.878 4.640 -0.000 0.000 0.276 57 D C 1.390 177.725 176.300 0.059 0.000 1.220 57 D CA -0.502 53.556 54.000 0.097 0.000 1.077 57 D CB 0.226 41.072 40.800 0.076 0.000 1.126 57 D HN 0.637 nan 8.370 nan 0.000 0.583 58 G N -1.279 107.536 108.800 0.025 0.000 2.559 58 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.216 58 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.216 58 G C 0.892 175.759 174.900 -0.056 0.000 1.126 58 G CA 0.130 45.226 45.100 -0.007 0.000 0.778 58 G HN 0.430 nan 8.290 nan 0.000 0.543 59 N N 0.167 118.805 118.700 -0.103 0.000 2.236 59 N HA 0.111 4.851 4.740 -0.000 0.000 0.196 59 N C 1.614 176.861 175.510 -0.438 0.000 1.114 59 N CA 0.808 53.707 53.050 -0.252 0.000 0.859 59 N CB 0.682 39.009 38.487 -0.265 0.000 0.982 59 N HN 0.355 nan 8.380 nan 0.000 0.493 60 G N 0.658 109.316 108.800 -0.235 0.000 2.141 60 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.242 60 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.242 60 G C -0.346 174.587 174.900 0.055 0.000 0.982 60 G CA -0.080 44.941 45.100 -0.132 0.000 0.662 60 G HN 0.531 nan 8.290 nan 0.000 0.527 61 H N -0.719 118.458 119.070 0.179 0.000 2.472 61 H HA 0.609 5.165 4.556 -0.000 0.000 0.335 61 H C 0.885 176.263 175.328 0.083 0.000 1.136 61 H CA -1.086 55.044 56.048 0.135 0.000 1.264 61 H CB 1.241 31.042 29.762 0.065 0.000 1.486 61 H HN 0.154 nan 8.280 nan 0.000 0.517 62 L N 2.462 123.742 121.223 0.094 0.000 2.453 62 L HA 0.026 4.366 4.340 -0.000 0.000 0.272 62 L C -0.296 176.505 176.870 -0.115 0.000 1.182 62 L CA -0.308 54.438 54.840 -0.157 0.000 0.858 62 L CB 0.487 42.424 42.059 -0.204 0.000 1.120 62 L HN 0.380 nan 8.230 nan 0.000 0.474 63 V N 5.216 125.049 119.914 -0.135 0.000 2.320 63 V HA 0.198 4.318 4.120 -0.000 0.000 0.265 63 V C 0.949 176.972 176.094 -0.118 0.000 1.048 63 V CA -0.282 61.968 62.300 -0.084 0.000 0.865 63 V CB 0.700 32.512 31.823 -0.019 0.000 1.043 63 V HN 0.702 nan 8.190 nan 0.000 0.474 64 R N 2.239 122.593 120.500 -0.244 0.000 2.356 64 R HA 0.116 4.456 4.340 -0.000 0.000 0.234 64 R C 0.018 176.241 176.300 -0.128 0.000 0.929 64 R CA 0.271 56.161 56.100 -0.350 0.000 1.084 64 R CB 0.132 29.859 30.300 -0.954 0.000 1.105 64 R HN 0.862 nan 8.270 nan 0.000 0.515 65 D N -1.218 119.199 120.400 0.030 0.000 2.620 65 D HA -0.026 4.614 4.640 -0.000 0.000 0.260 65 D C 0.009 176.404 176.300 0.158 0.000 1.367 65 D CA -0.416 53.690 54.000 0.177 0.000 0.805 65 D CB 0.107 40.985 40.800 0.129 0.000 1.096 65 D HN -0.047 nan 8.370 nan 0.000 0.488 66 S N -0.180 115.638 115.700 0.197 0.000 2.592 66 S HA 0.555 5.025 4.470 -0.000 0.000 0.271 66 S C -0.381 174.444 174.600 0.375 0.000 1.326 66 S CA -0.784 57.544 58.200 0.214 0.000 1.024 66 S CB 0.909 64.189 63.200 0.133 0.000 0.921 66 S HN 0.214 nan 8.310 nan 0.000 0.527 67 F N 1.887 121.942 119.950 0.174 0.000 2.529 67 F HA 0.725 5.252 4.527 -0.000 0.000 0.320 67 F C -1.851 174.054 175.800 0.174 0.000 1.118 67 F CA -1.324 56.798 58.000 0.202 0.000 0.915 67 F CB 1.234 40.330 39.000 0.160 0.000 1.161 67 F HN 0.544 nan 8.300 nan 0.000 0.445 68 L N 5.078 125.876 121.223 -0.708 0.000 2.386 68 L HA 0.530 4.869 4.340 -0.000 0.000 0.271 68 L C -0.889 175.540 176.870 -0.735 0.000 0.993 68 L CA -0.505 53.983 54.840 -0.587 0.000 0.819 68 L CB 2.215 43.892 42.059 -0.636 0.000 1.294 68 L HN 0.536 nan 8.230 nan 0.000 0.414 69 E N 1.977 121.954 120.200 -0.371 0.000 2.199 69 E HA 0.634 4.984 4.350 -0.000 0.000 0.265 69 E C -1.140 175.354 176.600 -0.176 0.000 0.882 69 E CA -0.776 55.441 56.400 -0.306 0.000 0.759 69 E CB 2.812 32.547 29.700 0.059 0.000 1.148 69 E HN 0.419 nan 8.360 nan 0.000 0.412 70 V N 0.206 119.936 119.914 -0.306 0.000 2.667 70 V HA 0.626 4.746 4.120 -0.000 0.000 0.308 70 V C -0.836 175.360 176.094 0.169 0.000 1.048 70 V CA -0.852 61.400 62.300 -0.079 0.000 0.928 70 V CB 2.003 33.738 31.823 -0.146 0.000 1.004 70 V HN 0.799 nan 8.190 nan 0.000 0.444 71 W N 5.606 126.965 121.300 0.098 0.000 2.884 71 W HA 0.633 5.293 4.660 0.000 0.000 0.336 71 W C -1.331 175.340 176.519 0.253 0.000 1.038 71 W CA -0.478 57.018 57.345 0.251 0.000 1.247 71 W CB 2.051 31.697 29.460 0.310 0.000 1.351 71 W HN 1.011 nan 8.180 nan 0.000 0.446 72 Q N 3.793 123.475 119.800 -0.198 0.000 2.501 72 Q HA 0.812 5.152 4.340 -0.000 0.000 0.288 72 Q C -1.331 174.301 176.000 -0.613 0.000 1.051 72 Q CA -0.963 54.666 55.803 -0.290 0.000 0.788 72 Q CB 2.154 30.818 28.738 -0.124 0.000 1.469 72 Q HN 0.342 nan 8.270 nan 0.000 0.416 73 A N 1.048 123.333 122.820 -0.891 0.000 2.257 73 A HA 0.517 4.836 4.320 -0.000 0.000 0.289 73 A C -0.438 176.842 177.584 -0.506 0.000 1.095 73 A CA -0.077 51.358 52.037 -1.004 0.000 0.836 73 A CB 0.162 18.480 19.000 -1.135 0.000 1.111 73 A HN 0.891 nan 8.150 nan 0.000 0.497 74 D N -0.331 119.787 120.400 -0.470 0.000 2.440 74 D HA 0.410 5.049 4.640 -0.000 0.000 0.269 74 D C 1.098 177.072 176.300 -0.544 0.000 1.249 74 D CA 0.176 53.758 54.000 -0.696 0.000 1.055 74 D CB 0.123 40.588 40.800 -0.559 0.000 1.104 74 D HN 0.448 nan 8.370 nan 0.000 0.561 75 A N -0.573 121.933 122.820 -0.523 0.000 2.070 75 A HA -0.180 4.140 4.320 -0.000 0.000 0.220 75 A C 1.666 179.095 177.584 -0.259 0.000 1.159 75 A CA 1.130 52.951 52.037 -0.360 0.000 0.656 75 A CB -0.728 18.085 19.000 -0.312 0.000 0.800 75 A HN 0.505 nan 8.150 nan 0.000 0.453 76 N N -1.006 117.550 118.700 -0.239 0.000 2.422 76 N HA 0.132 4.872 4.740 -0.000 0.000 0.181 76 N C 1.043 176.451 175.510 -0.169 0.000 1.080 76 N CA 1.075 54.023 53.050 -0.169 0.000 0.893 76 N CB 0.321 38.730 38.487 -0.131 0.000 0.973 76 N HN 0.630 nan 8.380 nan 0.000 0.456 77 G N 0.871 109.530 108.800 -0.236 0.000 2.164 77 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.212 77 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.212 77 G C -0.405 174.352 174.900 -0.239 0.000 1.031 77 G CA -0.341 44.610 45.100 -0.248 0.000 0.730 77 G HN 0.335 nan 8.290 nan 0.000 0.501 78 E N -0.713 119.334 120.200 -0.254 0.000 2.199 78 E HA 0.516 4.865 4.350 -0.000 0.000 0.269 78 E C -0.859 175.600 176.600 -0.236 0.000 0.899 78 E CA -0.947 55.361 56.400 -0.154 0.000 0.772 78 E CB 1.332 30.994 29.700 -0.062 0.000 1.155 78 E HN 0.269 nan 8.360 nan 0.000 0.408 79 Y N 2.020 122.282 120.300 -0.063 0.000 2.383 79 Y HA 0.068 4.618 4.550 -0.000 0.000 0.344 79 Y C 0.282 176.188 175.900 0.011 0.000 0.986 79 Y CA -0.484 57.544 58.100 -0.120 0.000 1.175 79 Y CB 0.870 39.300 38.460 -0.051 0.000 1.152 79 Y HN 0.194 nan 8.280 nan 0.000 0.511 80 Q N 4.279 124.154 119.800 0.125 0.000 2.503 80 Q HA 0.044 4.384 4.340 -0.000 0.000 0.227 80 Q C 0.409 176.588 176.000 0.298 0.000 1.109 80 Q CA -0.205 55.707 55.803 0.181 0.000 0.922 80 Q CB 0.710 29.540 28.738 0.153 0.000 1.249 80 Q HN 0.825 nan 8.270 nan 0.000 0.530 81 D N 0.706 121.328 120.400 0.370 0.000 2.224 81 D HA -0.092 4.547 4.640 -0.000 0.000 0.205 81 D C 0.307 176.774 176.300 0.278 0.000 0.965 81 D CA 0.253 54.507 54.000 0.423 0.000 0.852 81 D CB 0.140 41.130 40.800 0.316 0.000 0.947 81 D HN 0.300 nan 8.370 nan 0.000 0.494 82 A N 0.651 123.591 122.820 0.201 0.000 2.655 82 A HA 0.138 4.458 4.320 -0.000 0.000 0.297 82 A C -0.738 176.946 177.584 0.167 0.000 1.461 82 A CA -0.424 51.706 52.037 0.154 0.000 1.146 82 A CB -1.344 17.717 19.000 0.103 0.000 1.108 82 A HN 0.293 nan 8.150 nan 0.000 0.550 83 Y N 3.414 123.768 120.300 0.089 0.000 2.465 83 Y HA 0.334 4.884 4.550 -0.000 0.000 0.331 83 Y C 0.220 176.161 175.900 0.068 0.000 1.102 83 Y CA 0.696 58.851 58.100 0.091 0.000 1.358 83 Y CB 0.366 38.889 38.460 0.106 0.000 1.213 83 Y HN 0.715 nan 8.280 nan 0.000 0.525 84 N N 5.101 123.619 118.700 -0.303 0.000 2.446 84 N HA 0.168 4.908 4.740 -0.000 0.000 0.272 84 N C -0.534 174.793 175.510 -0.304 0.000 1.127 84 N CA -0.544 52.407 53.050 -0.165 0.000 0.896 84 N CB 1.366 39.817 38.487 -0.060 0.000 1.658 84 N HN 0.814 nan 8.380 nan 0.000 0.483 85 L N 1.676 122.807 121.223 -0.154 0.000 2.599 85 L HA 0.154 4.493 4.340 -0.000 0.000 0.230 85 L C 1.272 178.103 176.870 -0.065 0.000 1.141 85 L CA 0.666 55.438 54.840 -0.114 0.000 0.877 85 L CB 0.103 42.160 42.059 -0.004 0.000 1.009 85 L HN 0.573 nan 8.230 nan 0.000 0.447 86 E N -0.544 119.623 120.200 -0.054 0.000 2.385 86 E HA 0.003 4.353 4.350 -0.000 0.000 0.194 86 E C 0.190 176.775 176.600 -0.026 0.000 1.013 86 E CA -0.216 56.169 56.400 -0.025 0.000 0.866 86 E CB 0.325 30.019 29.700 -0.009 0.000 0.832 86 E HN 0.388 nan 8.360 nan 0.000 0.500 87 N N 0.504 119.171 118.700 -0.056 0.000 2.479 87 N HA 0.023 4.763 4.740 -0.000 0.000 0.257 87 N C 0.516 176.020 175.510 -0.009 0.000 1.232 87 N CA 0.194 53.222 53.050 -0.036 0.000 0.920 87 N CB 1.123 39.567 38.487 -0.072 0.000 1.105 87 N HN 0.029 nan 8.380 nan 0.000 0.444 88 A N 1.504 124.350 122.820 0.043 0.000 1.930 88 A HA -0.018 4.302 4.320 -0.000 0.000 0.217 88 A C 0.363 178.041 177.584 0.158 0.000 1.175 88 A CA 1.120 53.211 52.037 0.089 0.000 0.627 88 A CB -0.193 18.864 19.000 0.096 0.000 0.815 88 A HN 0.579 nan 8.150 nan 0.000 0.443 89 F N -0.242 119.688 119.950 -0.034 0.000 2.569 89 F HA 0.538 5.065 4.527 -0.000 0.000 0.312 89 F C -1.440 174.331 175.800 -0.048 0.000 1.109 89 F CA -1.406 56.566 58.000 -0.046 0.000 0.919 89 F CB 1.504 40.463 39.000 -0.069 0.000 1.211 89 F HN -0.042 nan 8.300 nan 0.000 0.446 90 N N 3.168 121.304 118.700 -0.940 0.000 2.314 90 N HA 0.207 4.947 4.740 -0.000 0.000 0.294 90 N C -0.148 174.786 175.510 -0.960 0.000 1.029 90 N CA -0.367 52.300 53.050 -0.639 0.000 0.845 90 N CB 2.213 40.461 38.487 -0.399 0.000 1.321 90 N HN 0.585 nan 8.380 nan 0.000 0.481 91 S N 0.719 116.176 115.700 -0.404 0.000 2.481 91 S HA 0.059 4.529 4.470 -0.000 0.000 0.231 91 S C 0.233 174.885 174.600 0.087 0.000 0.996 91 S CA 0.517 58.540 58.200 -0.295 0.000 0.942 91 S CB -0.072 62.875 63.200 -0.422 0.000 0.768 91 S HN 0.494 nan 8.310 nan 0.000 0.520 92 F N 0.858 120.955 119.950 0.246 0.000 2.480 92 F HA 0.682 5.209 4.527 -0.000 0.000 0.329 92 F C 0.318 176.260 175.800 0.236 0.000 1.091 92 F CA -0.529 57.703 58.000 0.387 0.000 0.972 92 F CB 1.418 40.678 39.000 0.432 0.000 1.150 92 F HN -0.004 nan 8.300 nan 0.000 0.467 93 G N 4.438 112.868 108.800 -0.617 0.000 2.677 93 G HA2 0.628 4.588 3.960 -0.000 0.000 0.291 93 G HA3 0.628 4.588 3.960 -0.000 0.000 0.291 93 G C -2.010 172.462 174.900 -0.713 0.000 1.435 93 G CA -1.122 43.708 45.100 -0.450 0.000 0.826 93 G HN 0.629 nan 8.290 nan 0.000 0.491 94 R N -0.317 119.922 120.500 -0.435 0.000 2.673 94 R HA 0.809 5.149 4.340 -0.000 0.000 0.281 94 R C -1.180 174.748 176.300 -0.620 0.000 0.991 94 R CA -0.780 55.064 56.100 -0.427 0.000 0.896 94 R CB 2.322 32.623 30.300 0.001 0.000 1.201 94 R HN 0.623 nan 8.270 nan 0.000 0.457 95 T N -0.297 113.859 114.554 -0.665 0.000 2.787 95 T HA 0.830 5.180 4.350 -0.000 0.000 0.297 95 T C -1.736 172.804 174.700 -0.266 0.000 1.221 95 T CA -0.362 61.292 62.100 -0.745 0.000 1.006 95 T CB 2.016 70.589 68.868 -0.491 0.000 1.328 95 T HN 0.766 nan 8.240 nan 0.000 0.509 96 A N 0.964 123.813 122.820 0.049 0.000 2.610 96 A HA 0.786 5.105 4.320 -0.000 0.000 0.291 96 A C -0.531 177.232 177.584 0.299 0.000 1.086 96 A CA -0.437 51.778 52.037 0.296 0.000 0.677 96 A CB 1.243 20.573 19.000 0.551 0.000 1.278 96 A HN 1.192 nan 8.150 nan 0.000 0.414 97 T N -0.367 114.369 114.554 0.303 0.000 2.779 97 T HA 0.693 5.043 4.350 -0.000 0.000 0.280 97 T C 0.160 174.983 174.700 0.204 0.000 0.987 97 T CA 0.193 62.431 62.100 0.231 0.000 0.966 97 T CB 0.864 69.848 68.868 0.193 0.000 0.933 97 T HN 1.472 nan 8.240 nan 0.000 0.442 98 T N 0.225 114.865 114.554 0.143 0.000 2.919 98 T HA 0.550 4.899 4.350 -0.000 0.000 0.282 98 T C 0.567 175.347 174.700 0.134 0.000 1.020 98 T CA -0.972 61.235 62.100 0.178 0.000 0.994 98 T CB 0.739 69.687 68.868 0.134 0.000 1.180 98 T HN 0.355 nan 8.240 nan 0.000 0.566 99 F N 0.533 120.551 119.950 0.113 0.000 2.407 99 F HA 0.048 4.575 4.527 -0.001 0.000 0.299 99 F C 2.179 178.017 175.800 0.064 0.000 1.097 99 F CA 0.843 58.895 58.000 0.086 0.000 1.422 99 F CB -0.033 39.018 39.000 0.086 0.000 1.067 99 F HN 0.551 nan 8.300 nan 0.000 0.539 100 D N -0.085 120.450 120.400 0.225 0.000 2.149 100 D HA 0.069 4.709 4.640 -0.000 0.000 0.206 100 D C 0.912 177.271 176.300 0.098 0.000 0.967 100 D CA 0.919 55.005 54.000 0.142 0.000 0.848 100 D CB -0.117 40.755 40.800 0.120 0.000 0.998 100 D HN 0.090 nan 8.370 nan 0.000 0.474 101 A N 0.609 123.487 122.820 0.096 0.000 2.508 101 A HA 0.536 4.856 4.320 -0.000 0.000 0.336 101 A C 1.011 178.629 177.584 0.057 0.000 1.360 101 A CA -0.419 51.664 52.037 0.075 0.000 0.841 101 A CB 0.872 19.931 19.000 0.099 0.000 1.136 101 A HN 0.102 nan 8.150 nan 0.000 0.489 102 G N 0.758 109.564 108.800 0.010 0.000 3.061 102 G HA2 0.192 4.152 3.960 -0.000 0.000 0.208 102 G HA3 0.192 4.152 3.960 -0.000 0.000 0.208 102 G C 0.331 175.211 174.900 -0.034 0.000 1.175 102 G CA 0.346 45.425 45.100 -0.035 0.000 0.812 102 G HN 0.672 nan 8.290 nan 0.000 0.523 103 E N 0.675 120.871 120.200 -0.007 0.000 2.246 103 E HA 0.334 4.684 4.350 -0.000 0.000 0.266 103 E C -0.253 176.359 176.600 0.020 0.000 0.880 103 E CA -1.302 55.058 56.400 -0.067 0.000 0.762 103 E CB 1.224 30.855 29.700 -0.115 0.000 1.180 103 E HN 0.297 nan 8.360 nan 0.000 0.416 104 W N 3.255 124.553 121.300 -0.002 0.000 2.303 104 W HA 0.524 5.183 4.660 -0.000 0.000 0.334 104 W C -0.775 175.726 176.519 -0.030 0.000 1.197 104 W CA -0.629 56.708 57.345 -0.014 0.000 1.262 104 W CB 0.481 29.923 29.460 -0.030 0.000 1.153 104 W HN 0.457 nan 8.180 nan 0.000 0.596 105 T N 0.508 115.203 114.554 0.236 0.000 2.900 105 T HA 0.703 5.052 4.350 -0.000 0.000 0.295 105 T C -1.493 173.271 174.700 0.107 0.000 1.044 105 T CA -0.879 61.268 62.100 0.078 0.000 0.995 105 T CB 2.290 71.165 68.868 0.011 0.000 1.072 105 T HN 0.462 nan 8.240 nan 0.000 0.473 106 L N 1.950 123.184 121.223 0.018 0.000 2.505 106 L HA 0.447 4.787 4.340 -0.000 0.000 0.266 106 L C -1.253 175.548 176.870 -0.115 0.000 0.954 106 L CA -0.448 54.402 54.840 0.016 0.000 0.852 106 L CB 1.855 44.006 42.059 0.152 0.000 1.282 106 L HN 0.830 nan 8.230 nan 0.000 0.403 107 H N 3.353 122.458 119.070 0.058 0.000 2.581 107 H HA 0.572 5.128 4.556 -0.000 0.000 0.308 107 H C -0.517 174.865 175.328 0.090 0.000 1.040 107 H CA -0.198 55.902 56.048 0.087 0.000 1.231 107 H CB 1.838 31.653 29.762 0.088 0.000 1.396 107 H HN 0.630 nan 8.280 nan 0.000 0.467 108 T N 1.694 116.351 114.554 0.173 0.000 2.626 108 T HA 0.444 4.794 4.350 -0.000 0.000 0.299 108 T C -0.998 173.711 174.700 0.014 0.000 1.181 108 T CA -0.491 61.702 62.100 0.156 0.000 1.053 108 T CB 1.121 70.092 68.868 0.171 0.000 1.566 108 T HN 0.353 nan 8.240 nan 0.000 0.486 109 V N 0.164 120.044 119.914 -0.057 0.000 2.919 109 V HA 0.725 4.845 4.120 -0.000 0.000 0.316 109 V C -0.182 175.769 176.094 -0.238 0.000 1.077 109 V CA -1.097 61.034 62.300 -0.282 0.000 0.977 109 V CB 1.481 32.987 31.823 -0.528 0.000 1.039 109 V HN 0.939 nan 8.190 nan 0.000 0.441 110 K N 4.057 124.288 120.400 -0.282 0.000 2.412 110 K HA 0.334 4.654 4.320 -0.000 0.000 0.284 110 K C -2.215 174.164 176.600 -0.369 0.000 1.046 110 K CA -1.448 54.608 56.287 -0.385 0.000 0.999 110 K CB 0.657 32.875 32.500 -0.470 0.000 0.941 110 K HN 0.698 nan 8.250 nan 0.000 0.474 111 P HA 0.036 nan 4.420 nan 0.000 0.272 111 P C -0.167 176.954 177.300 -0.298 0.000 1.230 111 P CA -0.328 62.575 63.100 -0.327 0.000 0.788 111 P CB 0.868 32.390 31.700 -0.297 0.000 0.949 112 G N 0.553 109.171 108.800 -0.303 0.000 2.522 112 G HA2 0.400 4.360 3.960 -0.000 0.000 0.304 112 G HA3 0.400 4.360 3.960 -0.000 0.000 0.304 112 G C -0.542 174.247 174.900 -0.184 0.000 1.210 112 G CA -0.653 44.312 45.100 -0.225 0.000 0.960 112 G HN 0.357 nan 8.290 nan 0.000 0.497 113 V N 0.297 120.145 119.914 -0.109 0.000 2.555 113 V HA 0.341 4.461 4.120 -0.000 0.000 0.286 113 V C 0.607 176.677 176.094 -0.039 0.000 1.044 113 V CA -0.234 62.039 62.300 -0.045 0.000 1.026 113 V CB 0.791 32.608 31.823 -0.011 0.000 0.981 113 V HN 0.657 nan 8.190 nan 0.000 0.480 114 V N 2.518 122.440 119.914 0.013 0.000 2.769 114 V HA 0.709 4.829 4.120 -0.000 0.000 0.312 114 V C -0.335 175.811 176.094 0.086 0.000 1.061 114 V CA -1.150 61.182 62.300 0.053 0.000 0.931 114 V CB 2.068 33.960 31.823 0.116 0.000 1.010 114 V HN 0.698 nan 8.190 nan 0.000 0.433 115 N N 2.915 121.656 118.700 0.069 0.000 2.508 115 N HA 0.401 5.141 4.740 -0.000 0.000 0.285 115 N C -0.077 175.465 175.510 0.053 0.000 1.144 115 N CA -0.436 52.645 53.050 0.053 0.000 0.978 115 N CB 0.966 39.473 38.487 0.034 0.000 1.180 115 N HN 1.029 nan 8.380 nan 0.000 0.484 116 N N -0.209 118.509 118.700 0.030 0.000 2.381 116 N HA 0.225 4.965 4.740 -0.000 0.000 0.289 116 N C 0.707 176.219 175.510 0.003 0.000 1.288 116 N CA -0.285 52.770 53.050 0.008 0.000 0.960 116 N CB -0.320 38.159 38.487 -0.014 0.000 1.116 116 N HN 0.401 nan 8.380 nan 0.000 0.557 117 A N -1.003 121.811 122.820 -0.010 0.000 1.972 117 A HA 0.092 4.412 4.320 -0.000 0.000 0.219 117 A C 1.997 179.580 177.584 -0.002 0.000 1.169 117 A CA 1.941 53.974 52.037 -0.007 0.000 0.635 117 A CB -1.309 17.681 19.000 -0.015 0.000 0.810 117 A HN 0.850 nan 8.150 nan 0.000 0.446 118 A N -2.071 120.748 122.820 -0.003 0.000 2.218 118 A HA 0.420 4.740 4.320 -0.000 0.000 0.209 118 A C 1.750 179.336 177.584 0.003 0.000 1.168 118 A CA 1.183 53.220 52.037 -0.000 0.000 0.804 118 A CB -0.732 18.266 19.000 -0.002 0.000 0.834 118 A HN 1.840 nan 8.150 nan 0.000 0.482 119 G N -1.609 107.196 108.800 0.007 0.000 2.157 119 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.239 119 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.239 119 G C 0.084 174.990 174.900 0.011 0.000 0.982 119 G CA 0.069 45.175 45.100 0.010 0.000 0.650 119 G HN 0.812 nan 8.290 nan 0.000 0.527 120 V N 2.836 122.756 119.914 0.010 0.000 2.406 120 V HA 0.440 4.559 4.120 -0.000 0.000 0.272 120 V C -1.291 174.815 176.094 0.021 0.000 1.043 120 V CA -1.549 60.758 62.300 0.012 0.000 0.915 120 V CB 1.383 33.209 31.823 0.006 0.000 0.988 120 V HN 0.239 nan 8.190 nan 0.000 0.466 121 P HA 0.154 nan 4.420 nan 0.000 0.271 121 P C -0.555 176.779 177.300 0.057 0.000 1.226 121 P CA 0.062 63.185 63.100 0.039 0.000 0.765 121 P CB 0.655 32.373 31.700 0.030 0.000 0.835 122 M N 2.369 122.022 119.600 0.089 0.000 2.314 122 M HA 0.451 4.931 4.480 -0.000 0.000 0.342 122 M C 0.813 177.231 176.300 0.197 0.000 1.171 122 M CA -0.708 54.671 55.300 0.133 0.000 1.098 122 M CB 1.543 34.229 32.600 0.144 0.000 1.559 122 M HN 0.330 nan 8.290 nan 0.000 0.459 123 A N 3.057 126.040 122.820 0.271 0.000 2.386 123 A HA 0.447 4.767 4.320 -0.000 0.000 0.248 123 A C -2.410 175.388 177.584 0.358 0.000 1.082 123 A CA -1.256 50.965 52.037 0.306 0.000 0.789 123 A CB -0.723 18.495 19.000 0.363 0.000 1.025 123 A HN 0.455 nan 8.150 nan 0.000 0.490 124 P HA 0.093 nan 4.420 nan 0.000 0.260 124 P C -0.598 176.796 177.300 0.156 0.000 1.185 124 P CA 1.029 64.211 63.100 0.136 0.000 0.763 124 P CB 0.135 31.879 31.700 0.074 0.000 0.776 125 H N 2.279 121.272 119.070 -0.129 0.000 2.985 125 H HA 0.600 5.156 4.556 -0.000 0.000 0.360 125 H C -1.302 173.881 175.328 -0.242 0.000 1.221 125 H CA -1.198 54.596 56.048 -0.423 0.000 1.121 125 H CB 1.187 30.470 29.762 -0.799 0.000 1.854 125 H HN 0.165 nan 8.280 nan 0.000 0.551 126 I N 2.320 122.747 120.570 -0.239 0.000 2.439 126 I HA 0.126 4.296 4.170 -0.000 0.000 0.285 126 I C -0.489 175.621 176.117 -0.011 0.000 1.021 126 I CA -0.725 60.497 61.300 -0.130 0.000 1.091 126 I CB 1.503 39.414 38.000 -0.148 0.000 1.242 126 I HN 0.407 nan 8.210 nan 0.000 0.439 127 N N 8.033 126.826 118.700 0.155 0.000 2.442 127 N HA 0.418 5.158 4.740 -0.000 0.000 0.265 127 N C -0.661 174.994 175.510 0.242 0.000 1.138 127 N CA 0.121 53.330 53.050 0.264 0.000 0.956 127 N CB 1.649 40.365 38.487 0.382 0.000 1.067 127 N HN 0.435 nan 8.380 nan 0.000 0.474 128 I N 0.821 121.533 120.570 0.237 0.000 2.530 128 I HA 0.212 4.382 4.170 -0.000 0.000 0.297 128 I C 0.034 176.294 176.117 0.239 0.000 1.011 128 I CA -0.586 60.815 61.300 0.168 0.000 1.107 128 I CB 1.830 39.888 38.000 0.097 0.000 1.285 128 I HN 0.219 nan 8.210 nan 0.000 0.436 129 S N 5.716 121.501 115.700 0.141 0.000 2.596 129 S HA 0.500 4.970 4.470 -0.000 0.000 0.318 129 S C -0.827 173.684 174.600 -0.149 0.000 1.097 129 S CA -0.421 57.799 58.200 0.033 0.000 1.080 129 S CB 1.330 64.618 63.200 0.148 0.000 0.991 129 S HN 0.360 nan 8.310 nan 0.000 0.471 130 L N 4.919 125.968 121.223 -0.290 0.000 2.282 130 L HA 0.721 5.061 4.340 -0.000 0.000 0.288 130 L C -1.660 174.974 176.870 -0.392 0.000 1.033 130 L CA -0.034 54.664 54.840 -0.236 0.000 0.807 130 L CB 0.024 41.998 42.059 -0.142 0.000 1.209 130 L HN 0.486 nan 8.230 nan 0.000 0.423 131 F N 4.293 124.259 119.950 0.027 0.000 2.546 131 F HA 0.921 5.447 4.527 -0.001 0.000 0.320 131 F C 0.292 176.142 175.800 0.082 0.000 1.076 131 F CA -0.085 57.968 58.000 0.089 0.000 0.928 131 F CB 2.031 41.170 39.000 0.232 0.000 1.189 131 F HN 0.730 nan 8.300 nan 0.000 0.465 132 A N 1.628 124.575 122.820 0.211 0.000 2.452 132 A HA 0.588 4.907 4.320 -0.000 0.000 0.294 132 A C -1.305 176.301 177.584 0.037 0.000 1.010 132 A CA -1.257 50.840 52.037 0.100 0.000 0.613 132 A CB 1.082 20.122 19.000 0.066 0.000 1.363 132 A HN 0.861 nan 8.150 nan 0.000 0.463 133 R N 0.238 120.733 120.500 -0.007 0.000 2.543 133 R HA 0.507 4.847 4.340 -0.000 0.000 0.277 133 R C 0.904 177.193 176.300 -0.019 0.000 1.074 133 R CA 0.692 56.773 56.100 -0.032 0.000 1.076 133 R CB 0.450 30.710 30.300 -0.067 0.000 0.993 133 R HN 2.566 nan 8.270 nan 0.000 0.459 134 G N 2.553 111.339 108.800 -0.022 0.000 2.195 134 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.246 134 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.246 134 G C 0.092 174.970 174.900 -0.036 0.000 0.984 134 G CA 0.125 45.211 45.100 -0.023 0.000 0.633 134 G HN 0.593 nan 8.290 nan 0.000 0.525 135 I N 1.958 122.506 120.570 -0.038 0.000 2.337 135 I HA 0.254 4.423 4.170 -0.000 0.000 0.285 135 I C 0.986 177.075 176.117 -0.047 0.000 1.041 135 I CA -0.936 60.321 61.300 -0.071 0.000 1.199 135 I CB 1.103 39.046 38.000 -0.096 0.000 1.370 135 I HN -0.056 nan 8.210 nan 0.000 0.470 136 N N 5.070 123.735 118.700 -0.058 0.000 2.142 136 N HA 0.020 4.760 4.740 -0.000 0.000 0.186 136 N C 0.362 175.852 175.510 -0.032 0.000 1.023 136 N CA 1.330 54.358 53.050 -0.037 0.000 0.852 136 N CB 0.585 39.046 38.487 -0.043 0.000 0.998 136 N HN 0.521 nan 8.380 nan 0.000 0.424 137 I N 1.671 122.183 120.570 -0.097 0.000 2.533 137 I HA 0.090 4.260 4.170 -0.000 0.000 0.290 137 I C -0.217 175.726 176.117 -0.289 0.000 1.056 137 I CA -0.914 60.302 61.300 -0.140 0.000 1.057 137 I CB 1.363 39.248 38.000 -0.192 0.000 1.240 137 I HN 0.158 nan 8.210 nan 0.000 0.423 138 H N 6.671 125.515 119.070 -0.378 0.000 2.998 138 H HA 0.137 4.693 4.556 -0.000 0.000 0.353 138 H C -1.324 173.582 175.328 -0.703 0.000 1.099 138 H CA -0.132 55.496 56.048 -0.699 0.000 1.393 138 H CB 0.363 29.352 29.762 -1.289 0.000 1.343 138 H HN 0.489 nan 8.280 nan 0.000 0.609 139 L N 3.273 124.108 121.223 -0.648 0.000 2.295 139 L HA 0.228 4.567 4.340 -0.000 0.000 0.285 139 L C 0.341 176.988 176.870 -0.372 0.000 1.035 139 L CA -0.613 53.843 54.840 -0.639 0.000 0.806 139 L CB 0.970 42.421 42.059 -1.013 0.000 1.214 139 L HN 0.565 nan 8.230 nan 0.000 0.426 140 H N 1.497 120.551 119.070 -0.027 0.000 2.467 140 H HA 0.478 5.034 4.556 -0.001 0.000 0.326 140 H C -0.359 175.235 175.328 0.443 0.000 1.094 140 H CA -0.133 56.048 56.048 0.222 0.000 1.253 140 H CB 2.225 32.097 29.762 0.183 0.000 1.439 140 H HN 0.521 nan 8.280 nan 0.000 0.479 141 T N 2.302 117.212 114.554 0.594 0.000 2.754 141 T HA 0.535 4.885 4.350 -0.000 0.000 0.296 141 T C -0.892 174.105 174.700 0.495 0.000 1.205 141 T CA -0.766 61.635 62.100 0.502 0.000 1.009 141 T CB 1.846 70.935 68.868 0.370 0.000 1.368 141 T HN 0.609 nan 8.240 nan 0.000 0.509 142 R N 1.038 121.801 120.500 0.439 0.000 2.686 142 R HA 0.612 4.952 4.340 -0.000 0.000 0.283 142 R C -1.293 174.963 176.300 -0.074 0.000 0.978 142 R CA -0.815 55.409 56.100 0.206 0.000 0.897 142 R CB 2.100 32.549 30.300 0.248 0.000 1.192 142 R HN 0.539 nan 8.270 nan 0.000 0.457 143 L N 3.179 124.119 121.223 -0.471 0.000 2.272 143 L HA 0.495 4.834 4.340 -0.000 0.000 0.289 143 L C -1.442 174.907 176.870 -0.869 0.000 1.032 143 L CA -0.454 53.806 54.840 -0.966 0.000 0.810 143 L CB 0.541 41.923 42.059 -1.130 0.000 1.205 143 L HN 0.569 nan 8.230 nan 0.000 0.422 144 Y N 3.524 123.451 120.300 -0.620 0.000 2.602 144 Y HA 0.558 5.107 4.550 -0.001 0.000 0.330 144 Y C -0.630 174.851 175.900 -0.698 0.000 1.114 144 Y CA -0.347 57.452 58.100 -0.501 0.000 1.182 144 Y CB 1.774 40.148 38.460 -0.143 0.000 1.305 144 Y HN 0.371 nan 8.280 nan 0.000 0.502 145 F N 0.594 120.572 119.950 0.047 0.000 2.480 145 F HA 0.223 4.750 4.527 -0.000 0.000 0.329 145 F C 0.882 176.731 175.800 0.082 0.000 1.091 145 F CA -1.046 56.917 58.000 -0.060 0.000 0.972 145 F CB 1.143 39.979 39.000 -0.274 0.000 1.150 145 F HN 0.550 nan 8.300 nan 0.000 0.467 146 D N -0.041 120.551 120.400 0.320 0.000 2.348 146 D HA -0.152 4.488 4.640 -0.000 0.000 0.216 146 D C 0.834 177.258 176.300 0.206 0.000 0.970 146 D CA 0.821 54.960 54.000 0.231 0.000 0.889 146 D CB -0.436 40.486 40.800 0.203 0.000 0.912 146 D HN 0.592 nan 8.370 nan 0.000 0.524 147 D N 0.043 120.598 120.400 0.259 0.000 2.328 147 D HA -0.053 4.587 4.640 -0.000 0.000 0.221 147 D C 0.451 176.826 176.300 0.125 0.000 1.072 147 D CA 0.065 54.170 54.000 0.176 0.000 0.850 147 D CB -0.146 40.769 40.800 0.192 0.000 0.922 147 D HN 0.089 nan 8.370 nan 0.000 0.516 148 E N 0.198 120.487 120.200 0.150 0.000 2.815 148 E HA 0.320 4.670 4.350 -0.000 0.000 0.211 148 E C 1.101 177.764 176.600 0.105 0.000 1.004 148 E CA -0.260 56.212 56.400 0.120 0.000 1.173 148 E CB 0.987 30.789 29.700 0.169 0.000 1.163 148 E HN 0.287 nan 8.360 nan 0.000 0.449 149 A N 0.603 123.474 122.820 0.084 0.000 1.948 149 A HA -0.262 4.058 4.320 -0.000 0.000 0.220 149 A C 2.077 179.683 177.584 0.036 0.000 1.177 149 A CA 1.440 53.511 52.037 0.056 0.000 0.636 149 A CB -0.161 18.868 19.000 0.049 0.000 0.815 149 A HN 0.230 nan 8.150 nan 0.000 0.449 150 Q N -1.194 118.627 119.800 0.036 0.000 2.172 150 Q HA 0.024 4.364 4.340 -0.000 0.000 0.200 150 Q C 2.313 178.329 176.000 0.027 0.000 0.964 150 Q CA 1.110 56.928 55.803 0.025 0.000 0.855 150 Q CB -0.241 28.510 28.738 0.021 0.000 0.918 150 Q HN 0.709 nan 8.270 nan 0.000 0.444 151 A N 0.831 123.676 122.820 0.042 0.000 1.935 151 A HA -0.098 4.222 4.320 -0.000 0.000 0.214 151 A C 1.642 179.256 177.584 0.051 0.000 1.178 151 A CA 0.810 52.879 52.037 0.053 0.000 0.640 151 A CB -0.163 18.882 19.000 0.076 0.000 0.825 151 A HN 0.239 nan 8.150 nan 0.000 0.447 152 N N 0.985 119.711 118.700 0.043 0.000 2.223 152 N HA -0.096 4.643 4.740 -0.000 0.000 0.185 152 N C 1.723 177.193 175.510 -0.068 0.000 1.016 152 N CA 1.447 54.479 53.050 -0.031 0.000 0.863 152 N CB -0.474 37.988 38.487 -0.042 0.000 0.983 152 N HN 0.466 nan 8.380 nan 0.000 0.429 153 A N 0.662 123.465 122.820 -0.029 0.000 2.067 153 A HA -0.039 4.281 4.320 -0.000 0.000 0.219 153 A C 1.809 179.378 177.584 -0.024 0.000 1.158 153 A CA 1.129 53.149 52.037 -0.029 0.000 0.661 153 A CB -0.052 18.941 19.000 -0.012 0.000 0.801 153 A HN 0.204 nan 8.150 nan 0.000 0.452 154 K N -1.404 118.989 120.400 -0.012 0.000 2.358 154 K HA 0.138 4.458 4.320 -0.000 0.000 0.200 154 K C -0.060 176.539 176.600 -0.003 0.000 1.030 154 K CA -0.283 56.001 56.287 -0.005 0.000 1.097 154 K CB 0.157 32.661 32.500 0.006 0.000 0.862 154 K HN 0.389 nan 8.250 nan 0.000 0.534 155 C N 3.909 123.201 119.300 -0.013 0.000 2.627 155 C HA 0.133 4.593 4.460 -0.000 0.000 0.404 155 C C -0.810 174.166 174.990 -0.023 0.000 1.340 155 C CA -1.905 57.112 59.018 -0.003 0.000 1.758 155 C CB 0.388 28.122 27.740 -0.010 0.000 2.501 155 C HN 0.342 nan 8.230 nan 0.000 0.588 156 P HA -0.091 nan 4.420 nan 0.000 0.220 156 P C 1.443 178.721 177.300 -0.035 0.000 1.148 156 P CA 1.377 64.464 63.100 -0.021 0.000 0.803 156 P CB 0.113 31.802 31.700 -0.018 0.000 0.782 157 V N -0.049 119.834 119.914 -0.052 0.000 2.346 157 V HA -0.144 3.976 4.120 -0.000 0.000 0.244 157 V C 2.598 178.678 176.094 -0.023 0.000 1.037 157 V CA 1.132 63.381 62.300 -0.086 0.000 1.029 157 V CB -1.188 30.533 31.823 -0.171 0.000 0.663 157 V HN 0.011 nan 8.190 nan 0.000 0.454 158 L N 0.616 121.807 121.223 -0.053 0.000 2.201 158 L HA -0.021 4.318 4.340 -0.000 0.000 0.212 158 L C 1.944 178.785 176.870 -0.048 0.000 1.105 158 L CA 1.679 56.459 54.840 -0.101 0.000 0.775 158 L CB -0.910 40.935 42.059 -0.356 0.000 0.913 158 L HN 0.327 nan 8.230 nan 0.000 0.440 159 N N -0.973 117.704 118.700 -0.038 0.000 2.461 159 N HA 0.017 4.757 4.740 -0.000 0.000 0.188 159 N C 1.566 177.079 175.510 0.004 0.000 1.134 159 N CA 0.375 53.413 53.050 -0.020 0.000 0.878 159 N CB 0.253 38.726 38.487 -0.022 0.000 0.972 159 N HN 0.389 nan 8.380 nan 0.000 0.456 160 L N 0.455 121.692 121.223 0.024 0.000 2.446 160 L HA 0.191 4.530 4.340 -0.000 0.000 0.219 160 L C 0.489 177.401 176.870 0.068 0.000 1.116 160 L CA 0.226 55.092 54.840 0.045 0.000 0.844 160 L CB 0.152 42.242 42.059 0.051 0.000 0.970 160 L HN -0.009 nan 8.230 nan 0.000 0.457 161 I N 0.300 120.915 120.570 0.075 0.000 2.363 161 I HA -0.039 4.130 4.170 -0.000 0.000 0.292 161 I C 1.320 177.452 176.117 0.025 0.000 1.075 161 I CA 0.049 61.387 61.300 0.063 0.000 1.333 161 I CB 0.885 38.919 38.000 0.056 0.000 1.415 161 I HN 0.154 nan 8.210 nan 0.000 0.502 162 E N 4.120 124.333 120.200 0.021 0.000 2.086 162 E HA -0.202 4.147 4.350 -0.000 0.000 0.200 162 E C 0.267 176.866 176.600 -0.001 0.000 1.012 162 E CA 1.160 57.566 56.400 0.010 0.000 0.812 162 E CB 0.120 29.826 29.700 0.009 0.000 0.743 162 E HN 0.564 nan 8.360 nan 0.000 0.453 163 Q N 0.067 119.864 119.800 -0.006 0.000 2.314 163 Q HA 0.120 4.460 4.340 -0.000 0.000 0.259 163 Q C -1.804 174.185 176.000 -0.019 0.000 0.951 163 Q CA -1.903 53.892 55.803 -0.013 0.000 0.909 163 Q CB 1.320 30.048 28.738 -0.016 0.000 1.236 163 Q HN 0.087 nan 8.270 nan 0.000 0.444 164 P HA -0.184 nan 4.420 nan 0.000 0.221 164 P C 0.469 177.753 177.300 -0.027 0.000 1.145 164 P CA 1.221 64.307 63.100 -0.024 0.000 0.795 164 P CB 0.618 32.306 31.700 -0.020 0.000 0.775 165 Q N -0.413 119.371 119.800 -0.026 0.000 2.230 165 Q HA -0.021 4.319 4.340 -0.000 0.000 0.202 165 Q C 2.305 178.282 176.000 -0.039 0.000 0.963 165 Q CA 1.148 56.934 55.803 -0.030 0.000 0.866 165 Q CB -0.430 28.290 28.738 -0.029 0.000 0.931 165 Q HN 0.315 nan 8.270 nan 0.000 0.452 166 R N -0.292 120.182 120.500 -0.043 0.000 2.210 166 R HA 0.142 4.482 4.340 -0.000 0.000 0.203 166 R C 1.848 178.113 176.300 -0.058 0.000 1.010 166 R CA 0.291 56.355 56.100 -0.060 0.000 1.008 166 R CB 0.135 30.396 30.300 -0.064 0.000 0.923 166 R HN 0.172 nan 8.270 nan 0.000 0.469 167 R N 0.979 121.452 120.500 -0.044 0.000 2.115 167 R HA -0.082 4.258 4.340 -0.000 0.000 0.230 167 R C 1.608 177.888 176.300 -0.033 0.000 1.111 167 R CA 1.041 57.113 56.100 -0.047 0.000 0.976 167 R CB 0.007 30.271 30.300 -0.061 0.000 0.870 167 R HN 0.326 nan 8.270 nan 0.000 0.445 168 E N -0.064 120.122 120.200 -0.023 0.000 2.338 168 E HA -0.121 4.229 4.350 -0.000 0.000 0.197 168 E C 1.677 178.292 176.600 0.024 0.000 1.007 168 E CA 1.503 57.904 56.400 0.001 0.000 0.849 168 E CB 0.018 29.715 29.700 -0.006 0.000 0.774 168 E HN 0.442 nan 8.360 nan 0.000 0.506 169 T N -1.098 113.456 114.554 -0.001 0.000 3.055 169 T HA 0.006 4.356 4.350 -0.000 0.000 0.265 169 T C 1.728 176.495 174.700 0.111 0.000 1.111 169 T CA 0.397 62.489 62.100 -0.013 0.000 1.118 169 T CB -0.058 68.746 68.868 -0.105 0.000 0.909 169 T HN 0.091 nan 8.240 nan 0.000 0.501 170 L N 0.013 121.343 121.223 0.177 0.000 2.592 170 L HA 0.452 4.792 4.340 -0.000 0.000 0.227 170 L C 0.427 177.517 176.870 0.366 0.000 1.127 170 L CA -0.028 55.034 54.840 0.371 0.000 0.884 170 L CB -0.056 42.178 42.059 0.293 0.000 1.065 170 L HN 0.266 nan 8.230 nan 0.000 0.457 171 I N 0.897 121.623 120.570 0.260 0.000 2.304 171 I HA 0.257 4.427 4.170 -0.000 0.000 0.291 171 I C 0.566 176.832 176.117 0.248 0.000 1.018 171 I CA -0.293 61.119 61.300 0.187 0.000 1.260 171 I CB 1.391 39.459 38.000 0.114 0.000 1.390 171 I HN -0.045 nan 8.210 nan 0.000 0.475 172 A N 5.510 128.435 122.820 0.175 0.000 2.363 172 A HA 0.647 4.967 4.320 -0.000 0.000 0.270 172 A C 0.294 178.058 177.584 0.301 0.000 1.121 172 A CA -0.548 51.649 52.037 0.267 0.000 0.800 172 A CB 0.345 19.402 19.000 0.095 0.000 1.052 172 A HN 0.721 nan 8.150 nan 0.000 0.493 173 K N 2.391 122.953 120.400 0.269 0.000 2.234 173 K HA 0.463 4.783 4.320 -0.000 0.000 0.282 173 K C 0.158 176.876 176.600 0.198 0.000 1.039 173 K CA -0.481 55.933 56.287 0.212 0.000 0.928 173 K CB 0.424 32.996 32.500 0.120 0.000 1.039 173 K HN 0.905 nan 8.250 nan 0.000 0.470 174 R N 1.059 121.642 120.500 0.138 0.000 2.438 174 R HA 0.503 4.843 4.340 -0.000 0.000 0.287 174 R C -0.033 176.200 176.300 -0.113 0.000 1.077 174 R CA 0.301 56.330 56.100 -0.119 0.000 1.034 174 R CB -0.048 30.173 30.300 -0.132 0.000 0.993 174 R HN 1.010 nan 8.270 nan 0.000 0.459 175 C N 0.337 119.526 119.300 -0.184 0.000 3.316 175 C HA 0.619 5.079 4.460 -0.000 0.000 0.360 175 C C -1.171 173.737 174.990 -0.138 0.000 1.560 175 C CA -1.033 57.916 59.018 -0.116 0.000 1.229 175 C CB 1.630 29.328 27.740 -0.070 0.000 1.823 175 C HN 0.816 nan 8.230 nan 0.000 0.440 176 E N 0.115 120.263 120.200 -0.088 0.000 2.224 176 E HA 0.623 4.972 4.350 -0.000 0.000 0.265 176 E C -1.593 174.977 176.600 -0.049 0.000 0.878 176 E CA -0.427 55.929 56.400 -0.073 0.000 0.759 176 E CB 2.318 31.984 29.700 -0.056 0.000 1.164 176 E HN 0.541 nan 8.360 nan 0.000 0.414 177 V N 4.091 123.980 119.914 -0.042 0.000 2.349 177 V HA 0.146 4.265 4.120 -0.000 0.000 0.284 177 V C -0.260 175.830 176.094 -0.007 0.000 1.014 177 V CA -0.666 61.619 62.300 -0.024 0.000 0.826 177 V CB 1.281 33.088 31.823 -0.027 0.000 1.009 177 V HN 0.847 nan 8.190 nan 0.000 0.431 178 D N 4.441 124.839 120.400 -0.003 0.000 2.723 178 D HA -0.199 4.440 4.640 -0.000 0.000 0.236 178 D C 1.314 177.616 176.300 0.004 0.000 1.138 178 D CA 1.428 55.431 54.000 0.005 0.000 0.676 178 D CB -0.884 39.926 40.800 0.018 0.000 1.069 178 D HN 1.361 nan 8.370 nan 0.000 0.430 179 G N -0.076 108.720 108.800 -0.006 0.000 2.184 179 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.264 179 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.264 179 G C 0.330 175.225 174.900 -0.008 0.000 0.975 179 G CA 0.939 46.034 45.100 -0.008 0.000 0.642 179 G HN 0.566 nan 8.290 nan 0.000 0.536 180 K N 0.821 121.219 120.400 -0.004 0.000 2.156 180 K HA 0.549 4.869 4.320 -0.000 0.000 0.254 180 K C 0.078 176.662 176.600 -0.027 0.000 0.950 180 K CA -0.322 55.967 56.287 0.003 0.000 0.849 180 K CB 0.759 33.279 32.500 0.034 0.000 1.100 180 K HN 0.032 nan 8.250 nan 0.000 0.434 181 T N 2.057 116.591 114.554 -0.033 0.000 2.817 181 T HA 0.301 4.651 4.350 -0.000 0.000 0.295 181 T C -0.409 174.217 174.700 -0.123 0.000 0.958 181 T CA -0.250 61.787 62.100 -0.104 0.000 1.157 181 T CB 0.774 69.596 68.868 -0.076 0.000 0.898 181 T HN 0.591 nan 8.240 nan 0.000 0.536 182 A N 3.540 126.215 122.820 -0.242 0.000 2.454 182 A HA 0.797 5.117 4.320 -0.000 0.000 0.302 182 A C -1.657 175.706 177.584 -0.368 0.000 1.079 182 A CA -0.865 51.062 52.037 -0.182 0.000 0.731 182 A CB 1.289 20.230 19.000 -0.099 0.000 1.299 182 A HN 0.770 nan 8.150 nan 0.000 0.413 183 Y N 0.086 120.422 120.300 0.059 0.000 2.406 183 Y HA 0.595 5.144 4.550 -0.000 0.000 0.340 183 Y C 0.321 176.245 175.900 0.040 0.000 0.975 183 Y CA -0.454 57.703 58.100 0.095 0.000 1.056 183 Y CB 2.032 40.612 38.460 0.201 0.000 1.210 183 Y HN 0.764 nan 8.280 nan 0.000 0.448 184 R N 3.315 123.921 120.500 0.177 0.000 2.229 184 R HA 0.463 4.803 4.340 -0.000 0.000 0.328 184 R C -1.940 174.486 176.300 0.209 0.000 1.009 184 R CA -0.483 55.669 56.100 0.086 0.000 0.864 184 R CB 0.493 30.809 30.300 0.026 0.000 1.085 184 R HN 0.637 nan 8.270 nan 0.000 0.453 185 F N 4.610 124.540 119.950 -0.034 0.000 2.532 185 F HA 0.333 4.859 4.527 -0.001 0.000 0.365 185 F C -1.196 174.683 175.800 0.131 0.000 1.112 185 F CA -1.103 56.947 58.000 0.082 0.000 1.082 185 F CB 1.026 40.142 39.000 0.194 0.000 1.319 185 F HN 0.485 nan 8.300 nan 0.000 0.457 186 D N 6.491 126.755 120.400 -0.227 0.000 2.225 186 D HA 0.373 5.013 4.640 -0.000 0.000 0.248 186 D C -0.018 176.083 176.300 -0.331 0.000 1.096 186 D CA 0.191 54.108 54.000 -0.138 0.000 0.863 186 D CB 2.053 42.880 40.800 0.044 0.000 1.156 186 D HN 0.405 nan 8.370 nan 0.000 0.450 187 I N 2.359 122.858 120.570 -0.118 0.000 2.336 187 I HA 0.273 4.443 4.170 -0.000 0.000 0.292 187 I C 0.540 176.714 176.117 0.094 0.000 0.991 187 I CA -0.543 60.702 61.300 -0.092 0.000 1.227 187 I CB 1.063 39.102 38.000 0.067 0.000 1.366 187 I HN -0.043 nan 8.210 nan 0.000 0.466 188 R N 6.098 126.617 120.500 0.033 0.000 2.275 188 R HA 0.438 4.777 4.340 -0.000 0.000 0.326 188 R C 0.763 177.144 176.300 0.136 0.000 0.973 188 R CA -0.394 55.756 56.100 0.084 0.000 0.854 188 R CB 1.287 31.571 30.300 -0.027 0.000 1.156 188 R HN 0.674 nan 8.270 nan 0.000 0.487 189 I N 0.827 121.523 120.570 0.210 0.000 2.252 189 I HA -0.200 3.969 4.170 -0.000 0.000 0.245 189 I C 1.023 177.262 176.117 0.203 0.000 1.102 189 I CA 1.331 62.796 61.300 0.275 0.000 1.385 189 I CB 0.065 38.139 38.000 0.124 0.000 1.064 189 I HN 0.497 nan 8.210 nan 0.000 0.414 190 Q N -0.145 119.716 119.800 0.102 0.000 2.379 190 Q HA 0.478 4.817 4.340 -0.000 0.000 0.278 190 Q C -0.331 175.676 176.000 0.013 0.000 1.068 190 Q CA 0.090 55.926 55.803 0.054 0.000 0.816 190 Q CB 2.372 31.132 28.738 0.036 0.000 1.387 190 Q HN 0.316 nan 8.270 nan 0.000 0.413 191 G N 2.209 111.006 108.800 -0.004 0.000 2.475 191 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.223 191 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.223 191 G C -0.808 174.066 174.900 -0.043 0.000 1.201 191 G CA -0.106 44.977 45.100 -0.027 0.000 0.962 191 G HN 0.712 nan 8.290 nan 0.000 0.586 192 E N 1.709 121.874 120.200 -0.058 0.000 2.415 192 E HA 0.393 4.743 4.350 -0.000 0.000 0.260 192 E C 1.281 177.830 176.600 -0.085 0.000 1.016 192 E CA 1.046 57.404 56.400 -0.069 0.000 0.924 192 E CB -0.332 29.322 29.700 -0.076 0.000 0.961 192 E HN 2.335 nan 8.360 nan 0.000 0.459 193 G N 4.159 112.911 108.800 -0.081 0.000 2.198 193 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.257 193 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.257 193 G C 0.097 174.933 174.900 -0.107 0.000 1.042 193 G CA 0.556 45.600 45.100 -0.093 0.000 0.791 193 G HN 0.692 nan 8.290 nan 0.000 0.502 194 E N 0.840 120.983 120.200 -0.094 0.000 2.558 194 E HA 0.250 4.599 4.350 -0.000 0.000 0.255 194 E C 0.696 177.172 176.600 -0.207 0.000 0.968 194 E CA 0.393 56.730 56.400 -0.105 0.000 0.939 194 E CB 0.240 29.906 29.700 -0.057 0.000 0.921 194 E HN 0.255 nan 8.360 nan 0.000 0.477 195 T N 3.479 117.838 114.554 -0.325 0.000 2.916 195 T HA 0.078 4.428 4.350 -0.000 0.000 0.303 195 T C -0.065 174.098 174.700 -0.895 0.000 1.025 195 T CA -0.650 61.108 62.100 -0.570 0.000 1.142 195 T CB 0.909 69.384 68.868 -0.655 0.000 0.947 195 T HN 0.260 nan 8.240 nan 0.000 0.544 196 V N 4.526 124.044 119.914 -0.660 0.000 2.572 196 V HA 0.218 4.338 4.120 -0.000 0.000 0.291 196 V C -0.259 175.280 176.094 -0.925 0.000 1.039 196 V CA 0.171 62.087 62.300 -0.640 0.000 1.055 196 V CB -0.451 31.090 31.823 -0.470 0.000 0.969 196 V HN 0.624 nan 8.190 nan 0.000 0.482 197 F N 4.543 124.274 119.950 -0.366 0.000 2.508 197 F HA 0.705 5.232 4.527 -0.000 0.000 0.325 197 F C -0.151 175.454 175.800 -0.326 0.000 1.090 197 F CA -0.968 56.844 58.000 -0.312 0.000 0.945 197 F CB 1.462 40.377 39.000 -0.142 0.000 1.156 197 F HN 0.252 nan 8.300 nan 0.000 0.463 198 F N 0.586 120.724 119.950 0.313 0.000 2.497 198 F HA 0.500 5.026 4.527 -0.001 0.000 0.331 198 F C -0.200 175.638 175.800 0.063 0.000 1.060 198 F CA -0.995 57.134 58.000 0.215 0.000 0.989 198 F CB 1.191 40.390 39.000 0.332 0.000 1.245 198 F HN 0.266 nan 8.300 nan 0.000 0.486 199 D N 0.748 121.301 120.400 0.256 0.000 2.787 199 D HA 0.581 5.221 4.640 -0.000 0.000 0.246 199 D C -1.242 175.086 176.300 0.047 0.000 1.150 199 D CA -0.218 53.765 54.000 -0.028 0.000 0.864 199 D CB 1.220 42.032 40.800 0.021 0.000 1.481 199 D HN 0.306 nan 8.370 nan 0.000 0.509 200 F N 0.000 119.949 119.950 -0.001 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 -0.048 0.000 1.383 200 F CB 0.000 38.935 39.000 -0.108 0.000 1.145 200 F HN 0.000 nan 8.300 nan 0.000 0.574