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 2qil_1_C DATA FIRST_RESID 1 DATA SEQUENCE STNDNIKDLL DWYSSGSDTF TNSEVLDNSL GSMRIKNTDG SISLIIFPSP DATA SEQUENCE YYSPAFTKGE KVDLNTKRTK KSQHTSEGTY IHFQISGVTN TEKLPTPIEL DATA SEQUENCE PLKVKVHGKD SPLKYWPKFD KKQLAISTLD FEIRHQLTQI HGLYRSSDKT DATA SEQUENCE GGYWKITMND GSTYQSDLSK KFEYNTEKPP INIDEIKTIE AEIN 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.631 174.600 0.052 0.000 1.055 1 S CA 0.000 58.226 58.200 0.043 0.000 1.107 1 S CB 0.000 63.221 63.200 0.036 0.000 0.593 2 T N -0.228 114.360 114.554 0.057 0.000 2.930 2 T HA 0.665 5.015 4.350 -0.000 0.000 0.290 2 T C -0.453 174.278 174.700 0.052 0.000 1.052 2 T CA -0.965 61.174 62.100 0.067 0.000 1.017 2 T CB 1.227 70.148 68.868 0.088 0.000 1.137 2 T HN 0.704 nan 8.240 nan 0.000 0.511 3 N N 0.360 119.090 118.700 0.050 0.000 2.408 3 N HA 0.087 4.827 4.740 -0.000 0.000 0.260 3 N C -0.097 175.430 175.510 0.029 0.000 1.242 3 N CA -0.228 52.843 53.050 0.036 0.000 0.959 3 N CB 0.704 39.211 38.487 0.032 0.000 1.201 3 N HN 0.569 nan 8.380 nan 0.000 0.511 4 D N -0.004 120.408 120.400 0.020 0.000 2.218 4 D HA -0.145 4.495 4.640 -0.000 0.000 0.204 4 D C 1.359 177.661 176.300 0.002 0.000 0.976 4 D CA 1.035 55.043 54.000 0.014 0.000 0.853 4 D CB -0.318 40.488 40.800 0.010 0.000 0.939 4 D HN 0.716 nan 8.370 nan 0.000 0.481 5 N N 0.255 118.954 118.700 -0.001 0.000 2.084 5 N HA -0.131 4.608 4.740 -0.000 0.000 0.190 5 N C 1.562 177.044 175.510 -0.046 0.000 1.030 5 N CA 0.873 53.912 53.050 -0.018 0.000 0.849 5 N CB -0.059 38.423 38.487 -0.008 0.000 1.012 5 N HN -0.030 nan 8.380 nan 0.000 0.423 6 I N 0.963 121.515 120.570 -0.031 0.000 2.361 6 I HA -0.181 3.989 4.170 -0.000 0.000 0.251 6 I C 1.937 178.015 176.117 -0.064 0.000 1.133 6 I CA 1.190 62.451 61.300 -0.065 0.000 1.413 6 I CB -0.905 37.130 38.000 0.059 0.000 1.073 6 I HN 0.294 nan 8.210 nan 0.000 0.424 7 K N 0.368 120.768 120.400 -0.000 0.000 2.097 7 K HA -0.163 4.156 4.320 -0.000 0.000 0.205 7 K C 1.679 178.294 176.600 0.025 0.000 1.050 7 K CA 1.164 57.469 56.287 0.031 0.000 0.938 7 K CB -0.067 32.456 32.500 0.038 0.000 0.718 7 K HN 0.273 nan 8.250 nan 0.000 0.442 8 D N 1.157 121.557 120.400 -0.001 0.000 2.117 8 D HA -0.122 4.518 4.640 -0.000 0.000 0.197 8 D C 1.956 178.278 176.300 0.037 0.000 0.987 8 D CA 1.018 55.027 54.000 0.014 0.000 0.829 8 D CB -0.094 40.696 40.800 -0.017 0.000 0.961 8 D HN 0.132 nan 8.370 nan 0.000 0.460 9 L N 0.521 121.705 121.223 -0.066 0.000 2.093 9 L HA -0.090 4.250 4.340 -0.000 0.000 0.208 9 L C 2.609 179.561 176.870 0.137 0.000 1.085 9 L CA 0.409 55.221 54.840 -0.047 0.000 0.755 9 L CB -0.289 41.418 42.059 -0.588 0.000 0.904 9 L HN 0.081 nan 8.230 nan 0.000 0.435 10 L N -0.094 121.168 121.223 0.065 0.000 2.046 10 L HA -0.246 4.093 4.340 -0.000 0.000 0.208 10 L C 2.120 179.154 176.870 0.272 0.000 1.077 10 L CA 1.731 56.756 54.840 0.309 0.000 0.747 10 L CB -0.291 41.915 42.059 0.244 0.000 0.896 10 L HN 0.309 nan 8.230 nan 0.000 0.432 11 D N -0.839 119.677 120.400 0.193 0.000 2.117 11 D HA -0.251 4.388 4.640 -0.000 0.000 0.198 11 D C 1.740 178.151 176.300 0.186 0.000 0.982 11 D CA 0.997 55.096 54.000 0.165 0.000 0.828 11 D CB -0.209 40.670 40.800 0.131 0.000 0.967 11 D HN 0.494 nan 8.370 nan 0.000 0.464 12 W N 0.216 121.512 121.300 -0.006 0.000 2.379 12 W HA -0.223 4.437 4.660 -0.001 0.000 0.307 12 W C 1.183 177.607 176.519 -0.159 0.000 1.200 12 W CA 0.937 58.197 57.345 -0.141 0.000 1.297 12 W CB -0.390 28.904 29.460 -0.277 0.000 1.140 12 W HN 0.036 nan 8.180 nan 0.000 0.507 13 Y N 1.226 121.718 120.300 0.320 0.000 2.544 13 Y HA -0.118 4.432 4.550 -0.000 0.000 0.286 13 Y C 2.913 179.000 175.900 0.312 0.000 1.141 13 Y CA 1.550 59.825 58.100 0.290 0.000 1.299 13 Y CB -0.661 38.097 38.460 0.497 0.000 1.030 13 Y HN -0.062 nan 8.280 nan 0.000 0.543 14 S N -1.066 114.850 115.700 0.360 0.000 2.458 14 S HA -0.008 4.461 4.470 -0.000 0.000 0.223 14 S C 1.256 175.994 174.600 0.231 0.000 1.019 14 S CA 0.114 58.501 58.200 0.312 0.000 0.937 14 S CB -0.721 62.610 63.200 0.218 0.000 0.788 14 S HN 0.275 nan 8.310 nan 0.000 0.511 15 S N 0.951 116.688 115.700 0.060 0.000 2.626 15 S HA 0.651 5.121 4.470 -0.000 0.000 0.257 15 S C 0.807 175.297 174.600 -0.182 0.000 1.288 15 S CA -0.314 57.852 58.200 -0.057 0.000 0.980 15 S CB 0.155 63.278 63.200 -0.129 0.000 0.975 15 S HN 0.565 nan 8.310 nan 0.000 0.577 16 G N -0.023 108.639 108.800 -0.231 0.000 2.543 16 G HA2 0.580 4.540 3.960 -0.000 0.000 0.267 16 G HA3 0.580 4.540 3.960 -0.000 0.000 0.267 16 G C -0.339 174.281 174.900 -0.467 0.000 1.406 16 G CA -0.267 44.630 45.100 -0.339 0.000 1.048 16 G HN 1.314 nan 8.290 nan 0.000 0.548 17 S N -1.243 114.199 115.700 -0.429 0.000 2.671 17 S HA 0.630 5.100 4.470 -0.000 0.000 0.299 17 S C -1.745 172.701 174.600 -0.258 0.000 1.116 17 S CA -0.916 56.999 58.200 -0.476 0.000 0.912 17 S CB 2.393 65.206 63.200 -0.646 0.000 1.130 17 S HN 0.357 nan 8.310 nan 0.000 0.501 18 D N 1.363 121.652 120.400 -0.184 0.000 2.217 18 D HA 0.584 5.224 4.640 -0.000 0.000 0.243 18 D C -0.906 175.315 176.300 -0.132 0.000 1.054 18 D CA -0.010 53.901 54.000 -0.149 0.000 0.838 18 D CB 1.732 42.545 40.800 0.021 0.000 1.162 18 D HN 0.533 nan 8.370 nan 0.000 0.472 19 T N 2.191 116.531 114.554 -0.356 0.000 2.809 19 T HA 0.567 4.917 4.350 -0.000 0.000 0.284 19 T C -0.676 173.683 174.700 -0.569 0.000 0.992 19 T CA -0.484 61.454 62.100 -0.270 0.000 0.957 19 T CB 0.394 69.150 68.868 -0.186 0.000 0.942 19 T HN 0.097 nan 8.240 nan 0.000 0.439 20 F N 1.663 121.582 119.950 -0.053 0.000 2.569 20 F HA 0.577 5.103 4.527 -0.001 0.000 0.312 20 F C 0.509 176.283 175.800 -0.043 0.000 1.109 20 F CA -0.878 57.085 58.000 -0.061 0.000 0.919 20 F CB 2.342 41.288 39.000 -0.090 0.000 1.211 20 F HN 0.511 nan 8.300 nan 0.000 0.446 21 T N -1.043 113.586 114.554 0.125 0.000 2.863 21 T HA 0.447 4.797 4.350 -0.000 0.000 0.285 21 T C -0.163 174.565 174.700 0.047 0.000 1.009 21 T CA -0.862 61.274 62.100 0.060 0.000 0.989 21 T CB 1.556 70.438 68.868 0.022 0.000 1.004 21 T HN 0.687 nan 8.240 nan 0.000 0.455 22 N N 0.640 119.349 118.700 0.015 0.000 2.780 22 N HA -0.170 4.570 4.740 -0.000 0.000 0.248 22 N C -0.292 175.212 175.510 -0.010 0.000 1.102 22 N CA 0.834 53.882 53.050 -0.003 0.000 0.697 22 N CB -1.302 37.187 38.487 0.004 0.000 1.028 22 N HN 0.727 nan 8.380 nan 0.000 0.554 23 S N 0.081 115.768 115.700 -0.023 0.000 2.645 23 S HA 0.255 4.725 4.470 -0.000 0.000 0.266 23 S C 0.162 174.722 174.600 -0.067 0.000 1.258 23 S CA -0.547 57.625 58.200 -0.046 0.000 0.990 23 S CB 1.628 64.787 63.200 -0.069 0.000 0.967 23 S HN 0.319 nan 8.310 nan 0.000 0.556 24 E N 0.835 120.996 120.200 -0.065 0.000 2.187 24 E HA 0.396 4.746 4.350 -0.000 0.000 0.268 24 E C -1.372 175.194 176.600 -0.058 0.000 0.896 24 E CA -0.651 55.715 56.400 -0.057 0.000 0.766 24 E CB 1.185 30.864 29.700 -0.036 0.000 1.142 24 E HN 0.327 nan 8.360 nan 0.000 0.408 25 V N 5.822 125.703 119.914 -0.054 0.000 2.521 25 V HA -0.013 4.106 4.120 -0.000 0.000 0.286 25 V C 0.780 176.867 176.094 -0.011 0.000 1.034 25 V CA 0.061 62.342 62.300 -0.032 0.000 1.045 25 V CB 0.989 32.808 31.823 -0.007 0.000 0.974 25 V HN 0.774 nan 8.190 nan 0.000 0.480 26 L N 3.139 124.357 121.223 -0.009 0.000 2.388 26 L HA 0.415 4.755 4.340 -0.000 0.000 0.209 26 L C 0.532 177.406 176.870 0.006 0.000 1.061 26 L CA 1.063 55.900 54.840 -0.005 0.000 0.834 26 L CB -0.178 41.873 42.059 -0.013 0.000 1.029 26 L HN 0.888 nan 8.230 nan 0.000 0.473 27 D N -2.068 118.340 120.400 0.013 0.000 2.654 27 D HA 0.335 4.975 4.640 -0.000 0.000 0.231 27 D C -1.326 174.993 176.300 0.032 0.000 1.239 27 D CA -0.451 53.562 54.000 0.021 0.000 0.790 27 D CB 1.312 42.122 40.800 0.017 0.000 1.480 27 D HN -0.153 nan 8.370 nan 0.000 0.442 28 N N 1.410 120.128 118.700 0.030 0.000 2.454 28 N HA 0.570 5.310 4.740 -0.000 0.000 0.291 28 N C -1.830 173.691 175.510 0.020 0.000 1.079 28 N CA -0.350 52.717 53.050 0.028 0.000 0.893 28 N CB 1.868 40.369 38.487 0.024 0.000 1.512 28 N HN 0.315 nan 8.380 nan 0.000 0.497 29 S N 1.152 116.869 115.700 0.028 0.000 2.704 29 S HA 0.470 4.940 4.470 -0.000 0.000 0.296 29 S C -0.928 173.688 174.600 0.026 0.000 1.138 29 S CA -0.684 57.531 58.200 0.024 0.000 0.875 29 S CB 1.340 64.559 63.200 0.032 0.000 1.151 29 S HN 0.522 nan 8.310 nan 0.000 0.500 30 L N 2.475 123.711 121.223 0.021 0.000 2.562 30 L HA 0.469 4.809 4.340 -0.000 0.000 0.271 30 L C 1.205 178.103 176.870 0.047 0.000 1.167 30 L CA 1.834 56.687 54.840 0.022 0.000 0.917 30 L CB -0.811 41.256 42.059 0.012 0.000 1.187 30 L HN 1.035 nan 8.230 nan 0.000 0.482 31 G N 2.660 111.503 108.800 0.073 0.000 2.179 31 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.260 31 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.260 31 G C 0.159 175.170 174.900 0.185 0.000 0.977 31 G CA 0.459 45.630 45.100 0.118 0.000 0.641 31 G HN 1.494 nan 8.290 nan 0.000 0.533 32 S N -1.496 114.326 115.700 0.203 0.000 2.578 32 S HA 0.808 5.277 4.470 -0.000 0.000 0.272 32 S C -0.950 173.778 174.600 0.213 0.000 1.145 32 S CA -0.506 57.845 58.200 0.250 0.000 0.835 32 S CB 1.963 65.239 63.200 0.127 0.000 1.104 32 S HN 0.696 nan 8.310 nan 0.000 0.458 33 M N 1.408 121.157 119.600 0.249 0.000 2.572 33 M HA 0.569 5.049 4.480 -0.000 0.000 0.299 33 M C -0.658 175.702 176.300 0.100 0.000 1.205 33 M CA -0.551 54.844 55.300 0.158 0.000 0.876 33 M CB 2.835 35.548 32.600 0.188 0.000 1.728 33 M HN 0.806 nan 8.290 nan 0.000 0.458 34 R N 2.123 122.652 120.500 0.049 0.000 2.393 34 R HA 0.788 5.128 4.340 -0.000 0.000 0.315 34 R C -1.966 174.328 176.300 -0.010 0.000 0.952 34 R CA -0.309 55.796 56.100 0.009 0.000 0.842 34 R CB 1.079 31.380 30.300 0.002 0.000 1.163 34 R HN 0.748 nan 8.270 nan 0.000 0.450 35 I N 3.150 123.697 120.570 -0.039 0.000 2.608 35 I HA 0.335 4.504 4.170 -0.000 0.000 0.295 35 I C -0.630 175.432 176.117 -0.093 0.000 1.049 35 I CA -0.875 60.387 61.300 -0.063 0.000 1.063 35 I CB 2.391 40.349 38.000 -0.071 0.000 1.248 35 I HN 0.445 nan 8.210 nan 0.000 0.424 36 K N 4.809 125.159 120.400 -0.084 0.000 2.265 36 K HA 0.458 4.778 4.320 -0.000 0.000 0.267 36 K C -0.805 175.732 176.600 -0.105 0.000 0.994 36 K CA -0.465 55.770 56.287 -0.086 0.000 0.860 36 K CB 0.869 33.336 32.500 -0.054 0.000 1.099 36 K HN 0.554 nan 8.250 nan 0.000 0.448 37 N N 0.741 119.352 118.700 -0.147 0.000 2.493 37 N HA 0.038 4.778 4.740 -0.000 0.000 0.275 37 N C 1.027 176.512 175.510 -0.042 0.000 1.186 37 N CA -0.397 52.566 53.050 -0.145 0.000 0.978 37 N CB 1.228 39.496 38.487 -0.366 0.000 1.184 37 N HN 0.621 nan 8.380 nan 0.000 0.487 38 T N -2.704 111.859 114.554 0.016 0.000 2.929 38 T HA -0.196 4.153 4.350 -0.000 0.000 0.271 38 T C 0.992 175.710 174.700 0.030 0.000 1.085 38 T CA 1.290 63.405 62.100 0.026 0.000 1.125 38 T CB -0.362 68.529 68.868 0.038 0.000 0.874 38 T HN 0.685 nan 8.240 nan 0.000 0.494 39 D N 0.729 121.162 120.400 0.055 0.000 2.349 39 D HA 0.246 4.885 4.640 -0.000 0.000 0.224 39 D C 1.655 177.962 176.300 0.013 0.000 1.029 39 D CA 0.600 54.626 54.000 0.043 0.000 0.879 39 D CB -0.649 40.200 40.800 0.081 0.000 0.906 39 D HN 0.620 nan 8.370 nan 0.000 0.528 40 G N -0.017 108.782 108.800 -0.001 0.000 2.213 40 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.226 40 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.226 40 G C 0.457 175.349 174.900 -0.013 0.000 0.992 40 G CA 0.273 45.367 45.100 -0.010 0.000 0.632 40 G HN 0.785 nan 8.290 nan 0.000 0.511 41 S N 0.564 116.259 115.700 -0.009 0.000 2.624 41 S HA 0.747 5.217 4.470 -0.000 0.000 0.263 41 S C 0.254 174.829 174.600 -0.043 0.000 1.287 41 S CA -0.480 57.731 58.200 0.019 0.000 0.990 41 S CB 1.568 64.866 63.200 0.163 0.000 0.950 41 S HN 0.494 nan 8.310 nan 0.000 0.561 42 I N 1.251 121.795 120.570 -0.044 0.000 2.441 42 I HA 0.432 4.601 4.170 -0.000 0.000 0.295 42 I C -0.075 175.976 176.117 -0.110 0.000 0.994 42 I CA -0.454 60.789 61.300 -0.095 0.000 1.144 42 I CB 1.559 39.496 38.000 -0.106 0.000 1.314 42 I HN 0.657 nan 8.210 nan 0.000 0.445 43 S N 6.296 121.910 115.700 -0.144 0.000 2.478 43 S HA 0.656 5.125 4.470 -0.000 0.000 0.312 43 S C -0.392 174.135 174.600 -0.121 0.000 1.094 43 S CA -0.538 57.569 58.200 -0.155 0.000 1.081 43 S CB 1.435 64.511 63.200 -0.208 0.000 1.007 43 S HN 0.331 nan 8.310 nan 0.000 0.475 44 L N 4.902 126.037 121.223 -0.147 0.000 2.276 44 L HA 0.592 4.931 4.340 -0.000 0.000 0.286 44 L C -0.722 176.139 176.870 -0.016 0.000 1.024 44 L CA -0.311 54.492 54.840 -0.061 0.000 0.826 44 L CB 0.750 42.776 42.059 -0.056 0.000 1.211 44 L HN 0.470 nan 8.230 nan 0.000 0.422 45 I N 4.971 125.551 120.570 0.017 0.000 2.433 45 I HA 0.460 4.630 4.170 -0.000 0.000 0.292 45 I C -0.051 175.974 176.117 -0.152 0.000 1.001 45 I CA -0.782 60.478 61.300 -0.067 0.000 1.119 45 I CB 2.212 40.203 38.000 -0.014 0.000 1.289 45 I HN 0.527 nan 8.210 nan 0.000 0.438 46 I N 1.643 122.019 120.570 -0.324 0.000 2.437 46 I HA 0.548 4.718 4.170 -0.000 0.000 0.298 46 I C -1.485 174.231 176.117 -0.669 0.000 0.984 46 I CA -0.348 60.780 61.300 -0.286 0.000 1.214 46 I CB 1.564 39.486 38.000 -0.130 0.000 1.365 46 I HN 0.324 nan 8.210 nan 0.000 0.469 47 F N 5.695 125.634 119.950 -0.019 0.000 2.552 47 F HA 0.428 4.955 4.527 -0.001 0.000 0.369 47 F C -1.694 174.101 175.800 -0.008 0.000 1.112 47 F CA -1.459 56.513 58.000 -0.047 0.000 1.129 47 F CB 1.324 40.233 39.000 -0.152 0.000 1.360 47 F HN 0.428 nan 8.300 nan 0.000 0.473 48 P HA -0.011 nan 4.420 nan 0.000 0.241 48 P C 0.400 177.770 177.300 0.116 0.000 1.191 48 P CA 0.458 63.617 63.100 0.098 0.000 0.771 48 P CB 0.695 32.440 31.700 0.076 0.000 0.929 49 S N 1.624 117.427 115.700 0.171 0.000 2.489 49 S HA 0.375 4.845 4.470 -0.000 0.000 0.291 49 S C -1.435 173.185 174.600 0.033 0.000 1.151 49 S CA -1.809 56.480 58.200 0.148 0.000 1.082 49 S CB 1.122 64.512 63.200 0.316 0.000 1.019 49 S HN -0.095 nan 8.310 nan 0.000 0.492 50 P HA -0.036 nan 4.420 nan 0.000 0.223 50 P C 0.364 177.504 177.300 -0.266 0.000 1.151 50 P CA 0.930 63.862 63.100 -0.281 0.000 0.787 50 P CB -0.073 31.351 31.700 -0.461 0.000 0.788 51 Y N -1.852 118.538 120.300 0.149 0.000 2.519 51 Y HA 0.037 4.587 4.550 -0.000 0.000 0.287 51 Y C 1.162 177.211 175.900 0.248 0.000 1.128 51 Y CA 0.291 58.490 58.100 0.165 0.000 1.282 51 Y CB -0.589 37.965 38.460 0.158 0.000 1.027 51 Y HN -0.065 nan 8.280 nan 0.000 0.551 52 Y N 0.411 120.838 120.300 0.211 0.000 2.705 52 Y HA 0.534 5.084 4.550 -0.000 0.000 0.355 52 Y C -0.793 175.193 175.900 0.142 0.000 1.039 52 Y CA -2.088 56.127 58.100 0.191 0.000 1.233 52 Y CB 0.786 39.412 38.460 0.276 0.000 1.103 52 Y HN -0.227 nan 8.280 nan 0.000 0.624 53 S N 7.280 123.022 115.700 0.069 0.000 2.577 53 S HA 0.570 5.040 4.470 -0.000 0.000 0.294 53 S C -2.730 171.752 174.600 -0.197 0.000 1.161 53 S CA -1.340 56.787 58.200 -0.122 0.000 1.143 53 S CB 0.111 63.283 63.200 -0.047 0.000 0.991 53 S HN 0.476 nan 8.310 nan 0.000 0.475 54 P HA 0.157 nan 4.420 nan 0.000 0.262 54 P C -0.249 176.867 177.300 -0.307 0.000 1.182 54 P CA -0.001 62.890 63.100 -0.349 0.000 0.761 54 P CB 0.684 32.126 31.700 -0.430 0.000 0.795 55 A N 3.306 125.852 122.820 -0.457 0.000 2.460 55 A HA 0.240 4.560 4.320 -0.000 0.000 0.258 55 A C 0.082 177.477 177.584 -0.314 0.000 1.300 55 A CA -0.365 51.475 52.037 -0.329 0.000 0.913 55 A CB -0.799 18.043 19.000 -0.264 0.000 1.031 55 A HN 0.427 nan 8.150 nan 0.000 0.512 56 F N 1.749 121.662 119.950 -0.061 0.000 2.572 56 F HA 0.285 4.812 4.527 -0.000 0.000 0.370 56 F C 1.515 177.294 175.800 -0.035 0.000 1.103 56 F CA 0.542 58.519 58.000 -0.040 0.000 1.286 56 F CB 0.450 39.426 39.000 -0.040 0.000 1.105 56 F HN 0.187 nan 8.300 nan 0.000 0.583 57 T N -0.009 114.636 114.554 0.153 0.000 2.902 57 T HA 0.265 4.614 4.350 -0.000 0.000 0.280 57 T C -0.243 174.505 174.700 0.080 0.000 0.992 57 T CA -1.291 60.858 62.100 0.081 0.000 1.015 57 T CB 1.198 70.096 68.868 0.049 0.000 1.044 57 T HN 0.618 nan 8.240 nan 0.000 0.520 58 K N 0.226 120.655 120.400 0.048 0.000 2.472 58 K HA 0.308 4.628 4.320 -0.000 0.000 0.280 58 K C 1.324 177.940 176.600 0.028 0.000 1.028 58 K CA 0.992 57.299 56.287 0.032 0.000 1.045 58 K CB -0.640 31.872 32.500 0.021 0.000 0.902 58 K HN 1.067 nan 8.250 nan 0.000 0.478 59 G N 2.865 111.676 108.800 0.018 0.000 2.259 59 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.217 59 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.217 59 G C -0.127 174.781 174.900 0.013 0.000 1.001 59 G CA -0.090 45.017 45.100 0.012 0.000 0.627 59 G HN 0.672 nan 8.290 nan 0.000 0.501 60 E N 0.547 120.765 120.200 0.029 0.000 2.408 60 E HA 0.468 4.818 4.350 -0.000 0.000 0.259 60 E C -0.096 176.480 176.600 -0.040 0.000 1.110 60 E CA 0.074 56.492 56.400 0.029 0.000 0.929 60 E CB 0.467 30.237 29.700 0.116 0.000 0.971 60 E HN 0.065 nan 8.360 nan 0.000 0.438 61 K N 0.897 121.265 120.400 -0.054 0.000 2.159 61 K HA 0.352 4.672 4.320 -0.000 0.000 0.266 61 K C -0.928 175.559 176.600 -0.188 0.000 0.975 61 K CA -0.506 55.726 56.287 -0.091 0.000 0.865 61 K CB 1.510 33.986 32.500 -0.041 0.000 1.087 61 K HN 0.350 nan 8.250 nan 0.000 0.446 62 V N -1.597 118.185 119.914 -0.220 0.000 3.181 62 V HA 0.667 4.786 4.120 -0.000 0.000 0.308 62 V C -1.063 174.954 176.094 -0.128 0.000 1.214 62 V CA -1.019 61.102 62.300 -0.298 0.000 1.053 62 V CB 2.406 33.905 31.823 -0.541 0.000 1.069 62 V HN 0.529 nan 8.190 nan 0.000 0.441 63 D N 1.023 121.375 120.400 -0.080 0.000 2.252 63 D HA 0.797 5.437 4.640 -0.000 0.000 0.245 63 D C -1.207 175.123 176.300 0.049 0.000 1.009 63 D CA -0.091 53.912 54.000 0.004 0.000 0.870 63 D CB 2.080 42.890 40.800 0.018 0.000 1.251 63 D HN 0.475 nan 8.370 nan 0.000 0.460 64 L N 2.180 123.464 121.223 0.103 0.000 2.356 64 L HA 0.396 4.735 4.340 -0.000 0.000 0.277 64 L C -0.286 176.677 176.870 0.155 0.000 0.996 64 L CA -0.416 54.517 54.840 0.155 0.000 0.822 64 L CB 1.267 43.450 42.059 0.206 0.000 1.256 64 L HN 0.232 nan 8.230 nan 0.000 0.413 65 N N 1.866 120.675 118.700 0.180 0.000 2.707 65 N HA 0.265 5.005 4.740 -0.000 0.000 0.249 65 N C -1.013 174.715 175.510 0.363 0.000 1.299 65 N CA -0.138 53.048 53.050 0.227 0.000 0.769 65 N CB 2.151 40.727 38.487 0.149 0.000 1.236 65 N HN 0.541 nan 8.380 nan 0.000 0.524 66 T N -0.068 114.647 114.554 0.269 0.000 2.864 66 T HA 0.443 4.793 4.350 -0.000 0.000 0.289 66 T C -1.289 173.394 174.700 -0.029 0.000 1.082 66 T CA -0.478 61.757 62.100 0.226 0.000 1.009 66 T CB 1.649 70.615 68.868 0.163 0.000 1.234 66 T HN -0.001 nan 8.240 nan 0.000 0.526 67 K N 2.298 122.664 120.400 -0.057 0.000 2.259 67 K HA 0.408 4.728 4.320 -0.000 0.000 0.252 67 K C -0.140 176.393 176.600 -0.113 0.000 0.936 67 K CA -0.789 55.328 56.287 -0.284 0.000 0.810 67 K CB 1.832 34.074 32.500 -0.431 0.000 1.143 67 K HN 0.702 nan 8.250 nan 0.000 0.427 68 R N 0.358 120.777 120.500 -0.136 0.000 2.441 68 R HA 0.198 4.537 4.340 -0.000 0.000 0.284 68 R C 0.559 176.910 176.300 0.086 0.000 1.070 68 R CA -0.179 55.931 56.100 0.017 0.000 1.047 68 R CB 0.255 30.593 30.300 0.063 0.000 1.016 68 R HN 0.666 nan 8.270 nan 0.000 0.477 69 T N -0.940 113.707 114.554 0.154 0.000 3.051 69 T HA 0.054 4.404 4.350 -0.000 0.000 0.255 69 T C 0.372 175.140 174.700 0.113 0.000 1.085 69 T CA 0.342 62.545 62.100 0.173 0.000 1.109 69 T CB -0.059 68.867 68.868 0.097 0.000 0.921 69 T HN 0.789 nan 8.240 nan 0.000 0.488 70 K N -0.250 120.216 120.400 0.111 0.000 2.617 70 K HA 0.440 4.760 4.320 -0.000 0.000 0.293 70 K C -1.377 175.292 176.600 0.116 0.000 1.034 70 K CA -1.261 55.057 56.287 0.053 0.000 0.884 70 K CB 1.247 33.694 32.500 -0.088 0.000 1.541 70 K HN -0.062 nan 8.250 nan 0.000 0.409 71 K N 1.261 121.700 120.400 0.066 0.000 2.436 71 K HA 0.087 4.407 4.320 -0.000 0.000 0.275 71 K C -0.548 176.133 176.600 0.135 0.000 0.999 71 K CA 0.001 56.336 56.287 0.080 0.000 0.980 71 K CB 0.582 33.106 32.500 0.039 0.000 0.919 71 K HN 0.604 nan 8.250 nan 0.000 0.484 72 S N 2.476 118.201 115.700 0.041 0.000 2.593 72 S HA 0.094 4.564 4.470 -0.000 0.000 0.269 72 S C -0.421 174.006 174.600 -0.287 0.000 1.334 72 S CA -0.560 57.525 58.200 -0.191 0.000 1.015 72 S CB 1.058 63.936 63.200 -0.537 0.000 0.912 72 S HN 0.540 nan 8.310 nan 0.000 0.541 73 Q N 0.582 120.150 119.800 -0.386 0.000 2.413 73 Q HA 0.377 4.717 4.340 -0.000 0.000 0.276 73 Q C -1.106 174.628 176.000 -0.443 0.000 1.099 73 Q CA -0.668 54.987 55.803 -0.245 0.000 0.814 73 Q CB 1.669 30.431 28.738 0.039 0.000 1.379 73 Q HN 0.678 nan 8.270 nan 0.000 0.436 74 H N 1.534 120.481 119.070 -0.206 0.000 2.581 74 H HA 0.202 4.758 4.556 -0.000 0.000 0.308 74 H C 0.033 175.333 175.328 -0.047 0.000 1.040 74 H CA -0.328 55.664 56.048 -0.092 0.000 1.231 74 H CB 1.082 30.855 29.762 0.019 0.000 1.396 74 H HN 0.701 nan 8.280 nan 0.000 0.467 75 T N 0.046 114.633 114.554 0.055 0.000 2.788 75 T HA 0.050 4.400 4.350 -0.000 0.000 0.280 75 T C 1.535 176.264 174.700 0.049 0.000 0.984 75 T CA -0.649 61.475 62.100 0.041 0.000 0.972 75 T CB 0.993 69.869 68.868 0.014 0.000 1.039 75 T HN 0.435 nan 8.240 nan 0.000 0.530 76 S N 0.558 116.277 115.700 0.032 0.000 2.400 76 S HA -0.101 4.368 4.470 -0.000 0.000 0.232 76 S C 1.539 176.154 174.600 0.025 0.000 1.025 76 S CA 1.333 59.548 58.200 0.025 0.000 0.993 76 S CB -0.499 62.711 63.200 0.017 0.000 0.808 76 S HN 0.813 nan 8.310 nan 0.000 0.478 77 E N 0.522 120.736 120.200 0.024 0.000 2.502 77 E HA 0.282 4.632 4.350 -0.000 0.000 0.194 77 E C 1.275 177.894 176.600 0.031 0.000 1.062 77 E CA 0.416 56.829 56.400 0.021 0.000 0.867 77 E CB -0.573 29.135 29.700 0.014 0.000 0.888 77 E HN 0.475 nan 8.360 nan 0.000 0.510 78 G N 1.018 109.847 108.800 0.049 0.000 2.147 78 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.244 78 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.244 78 G C 0.295 175.243 174.900 0.081 0.000 1.005 78 G CA 0.532 45.677 45.100 0.075 0.000 0.713 78 G HN 0.346 nan 8.290 nan 0.000 0.515 79 T N -1.821 112.765 114.554 0.053 0.000 2.799 79 T HA 0.550 4.900 4.350 -0.000 0.000 0.286 79 T C -0.371 174.333 174.700 0.008 0.000 0.973 79 T CA -0.782 61.336 62.100 0.030 0.000 1.035 79 T CB 2.356 71.220 68.868 -0.006 0.000 0.932 79 T HN 0.452 nan 8.240 nan 0.000 0.469 80 Y N 3.203 123.406 120.300 -0.162 0.000 2.383 80 Y HA 0.557 5.107 4.550 -0.001 0.000 0.344 80 Y C -0.403 175.279 175.900 -0.363 0.000 0.986 80 Y CA -1.117 56.791 58.100 -0.319 0.000 1.175 80 Y CB 0.403 38.649 38.460 -0.356 0.000 1.152 80 Y HN 0.612 nan 8.280 nan 0.000 0.511 81 I N 6.290 126.511 120.570 -0.583 0.000 2.404 81 I HA 0.273 4.442 4.170 -0.000 0.000 0.293 81 I C -0.431 175.180 176.117 -0.843 0.000 0.992 81 I CA -0.796 60.145 61.300 -0.598 0.000 1.149 81 I CB 1.198 38.859 38.000 -0.566 0.000 1.315 81 I HN 0.550 nan 8.210 nan 0.000 0.446 82 H N 5.550 124.266 119.070 -0.591 0.000 2.499 82 H HA 0.447 5.003 4.556 -0.000 0.000 0.340 82 H C -1.295 173.626 175.328 -0.678 0.000 1.148 82 H CA -0.380 55.401 56.048 -0.446 0.000 1.215 82 H CB 1.984 31.627 29.762 -0.198 0.000 1.529 82 H HN 0.316 nan 8.280 nan 0.000 0.510 83 F N 1.649 121.635 119.950 0.060 0.000 2.445 83 F HA 0.315 4.842 4.527 -0.001 0.000 0.348 83 F C 0.285 176.093 175.800 0.013 0.000 1.125 83 F CA -0.549 57.457 58.000 0.009 0.000 0.983 83 F CB 1.440 40.429 39.000 -0.019 0.000 1.198 83 F HN 0.354 nan 8.300 nan 0.000 0.436 84 Q N 2.580 122.440 119.800 0.099 0.000 2.587 84 Q HA 0.709 5.049 4.340 -0.000 0.000 0.293 84 Q C -1.459 174.516 176.000 -0.041 0.000 1.083 84 Q CA -1.200 54.627 55.803 0.041 0.000 0.792 84 Q CB 3.634 32.384 28.738 0.020 0.000 1.484 84 Q HN 0.677 nan 8.270 nan 0.000 0.446 85 I N 0.587 121.121 120.570 -0.059 0.000 2.512 85 I HA 0.453 4.622 4.170 -0.000 0.000 0.287 85 I C -0.582 175.474 176.117 -0.103 0.000 1.069 85 I CA 0.110 61.295 61.300 -0.192 0.000 1.056 85 I CB 1.444 39.270 38.000 -0.291 0.000 1.229 85 I HN 0.798 nan 8.210 nan 0.000 0.429 86 S N 4.516 120.010 115.700 -0.343 0.000 3.307 86 S HA -0.153 4.317 4.470 -0.000 0.000 0.634 86 S C 0.716 175.482 174.600 0.277 0.000 2.711 86 S CA 1.314 59.500 58.200 -0.023 0.000 2.940 86 S CB -1.253 62.236 63.200 0.482 0.000 0.331 86 S HN 2.540 nan 8.310 nan 0.000 1.766 87 G N -0.934 108.175 108.800 0.515 0.000 2.212 87 G HA2 -0.113 3.846 3.960 -0.000 0.000 0.255 87 G HA3 -0.113 3.846 3.960 -0.000 0.000 0.255 87 G C -0.114 175.011 174.900 0.376 0.000 1.062 87 G CA 0.247 45.588 45.100 0.401 0.000 0.815 87 G HN 1.486 nan 8.290 nan 0.000 0.497 88 V N 1.256 121.485 119.914 0.525 0.000 2.384 88 V HA 0.842 4.962 4.120 -0.000 0.000 0.287 88 V C 0.647 176.947 176.094 0.344 0.000 1.020 88 V CA 0.312 62.828 62.300 0.359 0.000 0.850 88 V CB 1.585 33.624 31.823 0.361 0.000 0.987 88 V HN 0.868 nan 8.190 nan 0.000 0.436 89 T N 1.107 115.763 114.554 0.170 0.000 2.831 89 T HA 0.551 4.900 4.350 -0.000 0.000 0.287 89 T C -0.323 174.424 174.700 0.079 0.000 1.070 89 T CA -1.022 61.196 62.100 0.196 0.000 1.010 89 T CB 1.658 70.597 68.868 0.119 0.000 1.264 89 T HN 0.618 nan 8.240 nan 0.000 0.532 90 N N -0.411 118.397 118.700 0.180 0.000 2.347 90 N HA 0.238 4.978 4.740 -0.000 0.000 0.253 90 N C 0.949 176.484 175.510 0.042 0.000 1.274 90 N CA -0.027 53.096 53.050 0.123 0.000 0.941 90 N CB -0.168 38.440 38.487 0.202 0.000 1.200 90 N HN 0.866 nan 8.380 nan 0.000 0.514 91 T N -4.409 110.160 114.554 0.026 0.000 3.144 91 T HA 0.106 4.455 4.350 -0.000 0.000 0.249 91 T C 0.041 174.754 174.700 0.021 0.000 1.089 91 T CA -0.311 61.797 62.100 0.013 0.000 0.989 91 T CB -0.704 68.164 68.868 0.001 0.000 0.992 91 T HN 0.537 nan 8.240 nan 0.000 0.540 92 E N 2.091 122.309 120.200 0.031 0.000 2.415 92 E HA 0.150 4.499 4.350 -0.000 0.000 0.263 92 E C 0.010 176.622 176.600 0.019 0.000 0.995 92 E CA 0.085 56.501 56.400 0.026 0.000 0.915 92 E CB 0.530 30.248 29.700 0.030 0.000 0.951 92 E HN 0.221 nan 8.360 nan 0.000 0.449 93 K N 1.896 122.305 120.400 0.015 0.000 2.185 93 K HA 0.394 4.714 4.320 -0.000 0.000 0.240 93 K C -0.331 176.276 176.600 0.012 0.000 0.983 93 K CA -1.013 55.281 56.287 0.012 0.000 0.873 93 K CB 1.119 33.624 32.500 0.008 0.000 1.118 93 K HN 0.202 nan 8.250 nan 0.000 0.441 94 L N 1.987 123.217 121.223 0.012 0.000 2.399 94 L HA 0.297 4.637 4.340 -0.000 0.000 0.265 94 L C -1.426 175.448 176.870 0.007 0.000 1.089 94 L CA -1.925 52.922 54.840 0.011 0.000 0.802 94 L CB 0.371 42.439 42.059 0.015 0.000 1.180 94 L HN 0.410 nan 8.230 nan 0.000 0.454 95 P HA -0.085 nan 4.420 nan 0.000 0.216 95 P C -0.278 177.023 177.300 0.001 0.000 1.153 95 P CA 1.075 64.177 63.100 0.004 0.000 0.858 95 P CB 0.239 31.942 31.700 0.005 0.000 0.789 96 T N -1.753 112.802 114.554 0.001 0.000 3.041 96 T HA 0.362 4.712 4.350 -0.000 0.000 0.321 96 T C -3.044 171.654 174.700 -0.003 0.000 1.184 96 T CA -2.124 59.974 62.100 -0.004 0.000 1.050 96 T CB 1.011 69.876 68.868 -0.004 0.000 1.159 96 T HN -0.289 nan 8.240 nan 0.000 0.469 97 P HA 0.333 nan 4.420 nan 0.000 0.268 97 P C -0.449 176.842 177.300 -0.015 0.000 1.208 97 P CA -0.194 62.895 63.100 -0.018 0.000 0.777 97 P CB 0.380 32.048 31.700 -0.054 0.000 0.875 98 I N -2.762 117.808 120.570 -0.000 0.000 3.002 98 I HA 0.583 4.752 4.170 -0.000 0.000 0.310 98 I C -0.429 175.691 176.117 0.004 0.000 1.087 98 I CA -1.367 59.941 61.300 0.014 0.000 1.017 98 I CB 2.611 40.637 38.000 0.044 0.000 1.226 98 I HN 0.199 nan 8.210 nan 0.000 0.443 99 E N 3.186 123.405 120.200 0.032 0.000 2.166 99 E HA 0.475 4.825 4.350 -0.000 0.000 0.275 99 E C -1.411 175.293 176.600 0.173 0.000 0.941 99 E CA -0.831 55.600 56.400 0.052 0.000 0.784 99 E CB 1.780 31.533 29.700 0.088 0.000 1.115 99 E HN 0.593 nan 8.360 nan 0.000 0.399 100 L N 6.330 127.728 121.223 0.293 0.000 2.367 100 L HA 0.275 4.615 4.340 -0.000 0.000 0.275 100 L C -1.826 175.288 176.870 0.408 0.000 1.129 100 L CA -1.886 53.163 54.840 0.348 0.000 0.839 100 L CB 0.730 43.020 42.059 0.385 0.000 1.133 100 L HN 0.430 nan 8.230 nan 0.000 0.453 101 P HA 0.084 nan 4.420 nan 0.000 0.267 101 P C -0.939 176.383 177.300 0.037 0.000 1.328 101 P CA -0.212 62.956 63.100 0.112 0.000 0.990 101 P CB 0.717 32.459 31.700 0.070 0.000 1.168 102 L N 4.249 125.430 121.223 -0.070 0.000 2.341 102 L HA 0.605 4.945 4.340 -0.000 0.000 0.278 102 L C -0.667 176.041 176.870 -0.271 0.000 1.005 102 L CA -0.367 54.318 54.840 -0.257 0.000 0.818 102 L CB 1.858 43.538 42.059 -0.631 0.000 1.259 102 L HN 0.006 nan 8.230 nan 0.000 0.418 103 K N 4.259 124.529 120.400 -0.216 0.000 2.376 103 K HA 0.635 4.955 4.320 -0.000 0.000 0.257 103 K C -1.550 174.908 176.600 -0.238 0.000 0.939 103 K CA -0.544 55.628 56.287 -0.191 0.000 0.809 103 K CB 2.248 34.681 32.500 -0.112 0.000 1.121 103 K HN 0.491 nan 8.250 nan 0.000 0.425 104 V N 3.438 123.185 119.914 -0.277 0.000 2.555 104 V HA 0.475 4.594 4.120 -0.000 0.000 0.302 104 V C -0.227 175.714 176.094 -0.256 0.000 1.038 104 V CA -0.875 61.217 62.300 -0.347 0.000 0.887 104 V CB 1.896 33.356 31.823 -0.605 0.000 0.991 104 V HN 0.530 nan 8.190 nan 0.000 0.434 105 K N 3.080 123.337 120.400 -0.238 0.000 2.426 105 K HA 0.708 5.027 4.320 -0.000 0.000 0.254 105 K C -1.619 174.869 176.600 -0.187 0.000 0.936 105 K CA -0.679 55.510 56.287 -0.163 0.000 0.801 105 K CB 2.621 35.056 32.500 -0.109 0.000 1.139 105 K HN 0.430 nan 8.250 nan 0.000 0.424 106 V N 3.375 123.197 119.914 -0.154 0.000 2.378 106 V HA 0.180 4.300 4.120 -0.000 0.000 0.288 106 V C 0.116 176.140 176.094 -0.118 0.000 1.016 106 V CA -0.563 61.601 62.300 -0.227 0.000 0.840 106 V CB 0.598 32.293 31.823 -0.215 0.000 0.994 106 V HN 0.959 nan 8.190 nan 0.000 0.431 107 H N 3.625 122.676 119.070 -0.032 0.000 2.861 107 H HA -0.240 4.316 4.556 -0.001 0.000 0.289 107 H C 1.501 176.822 175.328 -0.013 0.000 1.176 107 H CA 0.926 56.965 56.048 -0.015 0.000 1.146 107 H CB -0.920 28.837 29.762 -0.008 0.000 1.330 107 H HN 1.307 nan 8.280 nan 0.000 0.379 108 G N -1.001 107.838 108.800 0.066 0.000 2.232 108 G HA2 -0.300 3.659 3.960 -0.000 0.000 0.226 108 G HA3 -0.300 3.659 3.960 -0.000 0.000 0.226 108 G C 0.112 175.022 174.900 0.016 0.000 0.996 108 G CA 0.240 45.363 45.100 0.038 0.000 0.626 108 G HN 0.329 nan 8.290 nan 0.000 0.509 109 K N 1.277 121.687 120.400 0.017 0.000 2.143 109 K HA 0.562 4.881 4.320 -0.000 0.000 0.272 109 K C -0.187 176.397 176.600 -0.026 0.000 1.001 109 K CA -0.477 55.811 56.287 0.002 0.000 0.915 109 K CB 1.343 33.853 32.500 0.016 0.000 1.047 109 K HN 0.306 nan 8.250 nan 0.000 0.458 110 D N 0.273 120.655 120.400 -0.029 0.000 2.414 110 D HA 0.067 4.707 4.640 -0.000 0.000 0.242 110 D C -0.845 175.431 176.300 -0.040 0.000 1.129 110 D CA 0.350 54.321 54.000 -0.047 0.000 0.885 110 D CB 0.683 41.459 40.800 -0.039 0.000 1.198 110 D HN 0.230 nan 8.370 nan 0.000 0.437 111 S N 3.636 119.302 115.700 -0.057 0.000 2.733 111 S HA 0.408 4.878 4.470 -0.000 0.000 0.307 111 S C -2.679 171.938 174.600 0.028 0.000 1.127 111 S CA -1.441 56.761 58.200 0.003 0.000 1.097 111 S CB 0.965 64.186 63.200 0.035 0.000 1.003 111 S HN 0.374 nan 8.310 nan 0.000 0.477 112 P HA 0.125 nan 4.420 nan 0.000 0.269 112 P C -0.427 176.896 177.300 0.037 0.000 1.209 112 P CA -0.307 62.792 63.100 -0.002 0.000 0.776 112 P CB 0.522 32.203 31.700 -0.031 0.000 0.876 113 L N 2.135 123.348 121.223 -0.017 0.000 2.436 113 L HA 0.334 4.674 4.340 -0.000 0.000 0.265 113 L C 1.050 177.864 176.870 -0.094 0.000 1.168 113 L CA 0.109 54.935 54.840 -0.024 0.000 0.815 113 L CB -0.021 41.988 42.059 -0.084 0.000 1.109 113 L HN 0.413 nan 8.230 nan 0.000 0.462 114 K N 1.787 122.099 120.400 -0.147 0.000 2.535 114 K HA 0.281 4.601 4.320 -0.000 0.000 0.250 114 K C -1.367 175.052 176.600 -0.302 0.000 0.948 114 K CA -0.677 55.368 56.287 -0.403 0.000 0.796 114 K CB 1.045 33.193 32.500 -0.587 0.000 1.216 114 K HN 0.427 nan 8.250 nan 0.000 0.432 115 Y N 0.164 120.514 120.300 0.082 0.000 3.589 115 Y HA -0.281 4.269 4.550 -0.000 0.000 0.218 115 Y C -0.786 175.217 175.900 0.172 0.000 1.234 115 Y CA 0.663 58.816 58.100 0.087 0.000 1.576 115 Y CB -2.046 36.447 38.460 0.054 0.000 1.487 115 Y HN 0.591 nan 8.280 nan 0.000 0.616 116 W N 5.618 126.945 121.300 0.045 0.000 2.388 116 W HA 0.372 5.032 4.660 -0.001 0.000 0.308 116 W C -1.904 174.591 176.519 -0.040 0.000 1.263 116 W CA -1.671 55.688 57.345 0.024 0.000 1.286 116 W CB 1.166 30.634 29.460 0.014 0.000 1.294 116 W HN 0.064 nan 8.180 nan 0.000 0.493 117 P HA 0.257 nan 4.420 nan 0.000 0.276 117 P C -1.260 175.438 177.300 -1.003 0.000 1.261 117 P CA -0.004 62.691 63.100 -0.675 0.000 0.800 117 P CB 1.616 32.904 31.700 -0.687 0.000 1.066 118 K N 0.152 120.080 120.400 -0.786 0.000 2.156 118 K HA 0.573 4.893 4.320 -0.000 0.000 0.250 118 K C -0.659 175.435 176.600 -0.843 0.000 0.955 118 K CA -0.451 55.460 56.287 -0.626 0.000 0.855 118 K CB 0.905 33.231 32.500 -0.290 0.000 1.101 118 K HN 0.320 nan 8.250 nan 0.000 0.434 119 F N 0.849 120.691 119.950 -0.180 0.000 2.532 119 F HA 0.167 4.694 4.527 -0.000 0.000 0.321 119 F C 0.683 176.424 175.800 -0.098 0.000 1.089 119 F CA -0.820 57.091 58.000 -0.150 0.000 0.926 119 F CB 1.494 40.392 39.000 -0.171 0.000 1.168 119 F HN 0.605 nan 8.300 nan 0.000 0.459 120 D N -0.753 119.699 120.400 0.087 0.000 2.433 120 D HA 0.086 4.726 4.640 -0.000 0.000 0.211 120 D C -0.121 176.202 176.300 0.039 0.000 1.114 120 D CA -0.007 54.015 54.000 0.037 0.000 0.837 120 D CB 0.017 40.819 40.800 0.003 0.000 0.984 120 D HN 0.301 nan 8.370 nan 0.000 0.505 121 K N 0.455 120.888 120.400 0.054 0.000 2.143 121 K HA 0.212 4.532 4.320 -0.000 0.000 0.272 121 K C 0.860 177.461 176.600 0.003 0.000 1.001 121 K CA -0.635 55.665 56.287 0.022 0.000 0.915 121 K CB 2.114 34.621 32.500 0.012 0.000 1.047 121 K HN -0.249 nan 8.250 nan 0.000 0.458 122 K N 2.195 122.596 120.400 0.002 0.000 2.025 122 K HA -0.172 4.148 4.320 -0.000 0.000 0.207 122 K C 0.133 176.719 176.600 -0.024 0.000 1.049 122 K CA 1.588 57.873 56.287 -0.003 0.000 0.933 122 K CB 0.179 32.684 32.500 0.008 0.000 0.714 122 K HN 0.645 nan 8.250 nan 0.000 0.438 123 Q N -0.220 119.564 119.800 -0.027 0.000 2.394 123 Q HA 0.580 4.920 4.340 -0.000 0.000 0.273 123 Q C -1.182 174.766 176.000 -0.087 0.000 1.089 123 Q CA -0.892 54.879 55.803 -0.054 0.000 0.812 123 Q CB 1.987 30.710 28.738 -0.025 0.000 1.353 123 Q HN 0.047 nan 8.270 nan 0.000 0.438 124 L N 1.310 122.442 121.223 -0.152 0.000 2.401 124 L HA 0.821 5.161 4.340 -0.000 0.000 0.266 124 L C -0.535 176.203 176.870 -0.220 0.000 0.991 124 L CA -1.330 53.388 54.840 -0.204 0.000 0.818 124 L CB 2.283 44.133 42.059 -0.347 0.000 1.321 124 L HN 0.946 nan 8.230 nan 0.000 0.413 125 A N 2.011 124.720 122.820 -0.186 0.000 2.407 125 A HA 0.368 4.688 4.320 -0.000 0.000 0.248 125 A C 1.074 178.490 177.584 -0.280 0.000 1.082 125 A CA -0.144 51.768 52.037 -0.210 0.000 0.785 125 A CB 0.192 19.177 19.000 -0.026 0.000 1.020 125 A HN 0.795 nan 8.150 nan 0.000 0.489 126 I N 1.544 121.949 120.570 -0.275 0.000 2.335 126 I HA -0.279 3.890 4.170 -0.000 0.000 0.251 126 I C 2.542 178.391 176.117 -0.445 0.000 1.129 126 I CA 1.868 62.997 61.300 -0.285 0.000 1.402 126 I CB -0.237 37.688 38.000 -0.126 0.000 1.069 126 I HN 0.831 nan 8.210 nan 0.000 0.424 127 S N -0.474 114.953 115.700 -0.455 0.000 2.406 127 S HA -0.132 4.338 4.470 -0.000 0.000 0.228 127 S C 1.949 176.266 174.600 -0.473 0.000 1.020 127 S CA 1.476 59.276 58.200 -0.666 0.000 0.965 127 S CB -0.793 62.327 63.200 -0.133 0.000 0.798 127 S HN 0.355 nan 8.310 nan 0.000 0.488 128 T N 2.782 117.011 114.554 -0.542 0.000 2.777 128 T HA 0.110 4.460 4.350 -0.000 0.000 0.266 128 T C 1.631 175.666 174.700 -1.108 0.000 1.040 128 T CA 0.979 62.382 62.100 -1.161 0.000 1.141 128 T CB -0.423 68.063 68.868 -0.637 0.000 0.868 128 T HN 0.142 nan 8.240 nan 0.000 0.444 129 L N 1.607 122.406 121.223 -0.706 0.000 2.046 129 L HA -0.046 4.293 4.340 -0.000 0.000 0.208 129 L C 2.272 178.792 176.870 -0.583 0.000 1.077 129 L CA 1.662 56.127 54.840 -0.625 0.000 0.747 129 L CB -1.195 40.509 42.059 -0.591 0.000 0.896 129 L HN 0.282 nan 8.230 nan 0.000 0.432 130 D N -0.720 119.382 120.400 -0.495 0.000 2.104 130 D HA -0.291 4.348 4.640 -0.000 0.000 0.194 130 D C 2.198 178.559 176.300 0.101 0.000 0.994 130 D CA 1.763 55.679 54.000 -0.141 0.000 0.830 130 D CB -0.156 40.651 40.800 0.011 0.000 0.959 130 D HN 0.358 nan 8.370 nan 0.000 0.452 131 F N 0.127 120.167 119.950 0.150 0.000 2.234 131 F HA 0.137 4.664 4.527 0.000 0.000 0.299 131 F C 1.936 177.876 175.800 0.233 0.000 1.087 131 F CA 0.608 58.798 58.000 0.316 0.000 1.340 131 F CB -0.701 38.473 39.000 0.290 0.000 1.031 131 F HN -0.117 nan 8.300 nan 0.000 0.500 132 E N 1.452 121.742 120.200 0.151 0.000 2.072 132 E HA -0.102 4.248 4.350 -0.000 0.000 0.191 132 E C 2.404 179.241 176.600 0.396 0.000 0.985 132 E CA 1.368 57.940 56.400 0.288 0.000 0.801 132 E CB -0.464 29.287 29.700 0.084 0.000 0.750 132 E HN 0.550 nan 8.360 nan 0.000 0.452 133 I N 0.699 121.367 120.570 0.163 0.000 2.163 133 I HA -0.256 3.914 4.170 -0.000 0.000 0.240 133 I C 2.563 178.720 176.117 0.067 0.000 1.081 133 I CA 1.149 62.470 61.300 0.035 0.000 1.353 133 I CB -0.210 37.582 38.000 -0.346 0.000 1.054 133 I HN -0.043 nan 8.210 nan 0.000 0.407 134 R N -0.561 119.992 120.500 0.089 0.000 2.120 134 R HA -0.220 4.120 4.340 -0.000 0.000 0.234 134 R C 2.344 178.746 176.300 0.170 0.000 1.123 134 R CA 1.423 57.543 56.100 0.032 0.000 0.975 134 R CB -0.566 29.568 30.300 -0.277 0.000 0.866 134 R HN 0.403 nan 8.270 nan 0.000 0.446 135 H N 0.702 119.920 119.070 0.246 0.000 2.353 135 H HA -0.147 4.409 4.556 -0.001 0.000 0.300 135 H C 2.150 177.611 175.328 0.221 0.000 1.090 135 H CA 1.974 58.185 56.048 0.271 0.000 1.327 135 H CB 0.054 30.003 29.762 0.312 0.000 1.383 135 H HN 0.093 nan 8.280 nan 0.000 0.508 136 Q N 0.396 120.326 119.800 0.217 0.000 2.124 136 Q HA -0.086 4.254 4.340 -0.000 0.000 0.202 136 Q C 2.165 178.250 176.000 0.141 0.000 0.977 136 Q CA 1.858 57.765 55.803 0.174 0.000 0.850 136 Q CB -0.470 28.421 28.738 0.255 0.000 0.901 136 Q HN 0.625 nan 8.270 nan 0.000 0.429 137 L N 0.180 121.466 121.223 0.106 0.000 2.056 137 L HA -0.131 4.209 4.340 -0.000 0.000 0.207 137 L C 2.616 179.491 176.870 0.010 0.000 1.078 137 L CA 1.717 56.609 54.840 0.087 0.000 0.749 137 L CB -1.010 40.987 42.059 -0.104 0.000 0.901 137 L HN 0.491 nan 8.230 nan 0.000 0.433 138 T N -3.851 110.686 114.554 -0.029 0.000 2.812 138 T HA -0.130 4.220 4.350 -0.000 0.000 0.264 138 T C 1.874 176.551 174.700 -0.039 0.000 1.042 138 T CA 0.555 62.646 62.100 -0.016 0.000 1.140 138 T CB -0.109 68.828 68.868 0.115 0.000 0.870 138 T HN 0.164 nan 8.240 nan 0.000 0.445 139 Q N 0.633 120.364 119.800 -0.116 0.000 2.083 139 Q HA 0.183 4.523 4.340 -0.000 0.000 0.198 139 Q C 2.326 178.269 176.000 -0.094 0.000 0.969 139 Q CA 0.895 56.628 55.803 -0.116 0.000 0.838 139 Q CB -0.168 28.449 28.738 -0.201 0.000 0.900 139 Q HN 0.508 nan 8.270 nan 0.000 0.436 140 I N -0.741 119.735 120.570 -0.157 0.000 3.339 140 I HA -0.034 4.135 4.170 -0.000 0.000 0.285 140 I C 1.319 177.124 176.117 -0.521 0.000 1.201 140 I CA 0.807 61.898 61.300 -0.349 0.000 1.434 140 I CB -0.509 37.185 38.000 -0.510 0.000 1.152 140 I HN 0.231 nan 8.210 nan 0.000 0.443 141 H N 0.543 119.559 119.070 -0.089 0.000 2.652 141 H HA 0.352 4.908 4.556 -0.000 0.000 0.274 141 H C 1.458 176.725 175.328 -0.102 0.000 1.021 141 H CA 0.813 56.798 56.048 -0.106 0.000 1.187 141 H CB 0.931 30.607 29.762 -0.143 0.000 1.505 141 H HN 0.378 nan 8.280 nan 0.000 0.530 142 G N 1.533 110.323 108.800 -0.017 0.000 2.159 142 G HA2 -0.269 3.690 3.960 -0.000 0.000 0.256 142 G HA3 -0.269 3.690 3.960 -0.000 0.000 0.256 142 G C 0.294 175.171 174.900 -0.038 0.000 0.977 142 G CA 0.056 45.147 45.100 -0.015 0.000 0.652 142 G HN 0.369 nan 8.290 nan 0.000 0.531 143 L N -0.008 121.147 121.223 -0.114 0.000 2.540 143 L HA 0.220 4.560 4.340 -0.000 0.000 0.276 143 L C 1.707 178.453 176.870 -0.206 0.000 1.212 143 L CA 0.760 55.422 54.840 -0.296 0.000 0.893 143 L CB -0.104 41.624 42.059 -0.550 0.000 1.138 143 L HN 0.583 nan 8.230 nan 0.000 0.491 144 Y N 1.767 122.109 120.300 0.071 0.000 4.916 144 Y HA -0.324 4.225 4.550 -0.001 0.000 0.247 144 Y C 1.696 177.645 175.900 0.082 0.000 0.962 144 Y CA 1.145 59.299 58.100 0.090 0.000 1.933 144 Y CB -1.566 36.973 38.460 0.130 0.000 1.451 144 Y HN 0.631 nan 8.280 nan 0.000 0.539 145 R N 0.598 121.201 120.500 0.172 0.000 2.246 145 R HA 0.249 4.588 4.340 -0.000 0.000 0.199 145 R C 0.679 177.041 176.300 0.103 0.000 0.984 145 R CA 0.962 57.138 56.100 0.128 0.000 1.015 145 R CB 0.372 30.725 30.300 0.088 0.000 0.930 145 R HN 0.391 nan 8.270 nan 0.000 0.475 146 S N -1.529 114.232 115.700 0.102 0.000 2.638 146 S HA 0.161 4.631 4.470 -0.000 0.000 0.274 146 S C 0.638 175.297 174.600 0.099 0.000 1.157 146 S CA -0.721 57.532 58.200 0.088 0.000 0.826 146 S CB 1.723 64.966 63.200 0.073 0.000 1.139 146 S HN 0.044 nan 8.310 nan 0.000 0.474 147 S N 0.090 115.842 115.700 0.086 0.000 2.474 147 S HA -0.110 4.360 4.470 -0.000 0.000 0.235 147 S C 0.970 175.628 174.600 0.097 0.000 0.997 147 S CA 1.090 59.342 58.200 0.086 0.000 0.949 147 S CB -0.777 62.462 63.200 0.066 0.000 0.766 147 S HN 0.883 nan 8.310 nan 0.000 0.517 148 D N 0.911 121.378 120.400 0.111 0.000 2.342 148 D HA 0.089 4.728 4.640 -0.000 0.000 0.221 148 D C -0.043 176.393 176.300 0.227 0.000 1.101 148 D CA -0.113 53.984 54.000 0.162 0.000 0.837 148 D CB -0.062 40.829 40.800 0.153 0.000 0.938 148 D HN 0.355 nan 8.370 nan 0.000 0.508 149 K N 0.261 120.737 120.400 0.126 0.000 3.050 149 K HA 0.161 4.480 4.320 -0.000 0.000 0.185 149 K C -0.171 176.467 176.600 0.063 0.000 1.147 149 K CA -0.108 56.202 56.287 0.039 0.000 0.916 149 K CB 1.173 33.655 32.500 -0.030 0.000 1.119 149 K HN 0.028 nan 8.250 nan 0.000 0.605 150 T N -3.148 111.471 114.554 0.108 0.000 3.058 150 T HA 0.302 4.652 4.350 -0.000 0.000 0.278 150 T C 0.680 175.493 174.700 0.188 0.000 0.974 150 T CA -0.227 61.991 62.100 0.196 0.000 0.893 150 T CB 0.999 69.975 68.868 0.179 0.000 1.138 150 T HN 0.357 nan 8.240 nan 0.000 0.529 151 G N -1.213 107.651 108.800 0.106 0.000 2.721 151 G HA2 0.743 4.702 3.960 -0.000 0.000 0.296 151 G HA3 0.743 4.702 3.960 -0.000 0.000 0.296 151 G C -0.295 174.634 174.900 0.047 0.000 1.383 151 G CA -0.236 44.924 45.100 0.100 0.000 0.788 151 G HN 0.959 nan 8.290 nan 0.000 0.500 152 G N -1.577 107.268 108.800 0.075 0.000 2.247 152 G HA2 0.621 4.581 3.960 -0.000 0.000 0.229 152 G HA3 0.621 4.581 3.960 -0.000 0.000 0.229 152 G C -1.027 173.960 174.900 0.145 0.000 1.345 152 G CA 0.624 45.768 45.100 0.073 0.000 1.100 152 G HN 2.399 nan 8.290 nan 0.000 0.473 153 Y N -2.253 118.034 120.300 -0.022 0.000 2.779 153 Y HA 0.721 5.271 4.550 -0.000 0.000 0.340 153 Y C -1.392 174.540 175.900 0.053 0.000 1.252 153 Y CA -1.813 56.257 58.100 -0.050 0.000 1.072 153 Y CB 0.497 38.912 38.460 -0.076 0.000 1.343 153 Y HN 1.427 nan 8.280 nan 0.000 0.450 154 W N 1.487 122.814 121.300 0.045 0.000 2.819 154 W HA 0.819 5.479 4.660 -0.001 0.000 0.337 154 W C -1.968 174.693 176.519 0.238 0.000 1.077 154 W CA -1.213 56.116 57.345 -0.027 0.000 1.226 154 W CB 2.251 31.681 29.460 -0.050 0.000 1.419 154 W HN 0.817 nan 8.180 nan 0.000 0.502 155 K N 3.365 124.143 120.400 0.630 0.000 2.482 155 K HA 0.533 4.853 4.320 -0.000 0.000 0.251 155 K C -1.549 175.310 176.600 0.431 0.000 0.936 155 K CA -0.734 55.868 56.287 0.526 0.000 0.791 155 K CB 2.289 35.035 32.500 0.409 0.000 1.213 155 K HN 0.648 nan 8.250 nan 0.000 0.428 156 I N 3.115 123.957 120.570 0.453 0.000 2.378 156 I HA 0.230 4.399 4.170 -0.000 0.000 0.291 156 I C -0.467 175.792 176.117 0.237 0.000 0.992 156 I CA -0.586 60.904 61.300 0.316 0.000 1.154 156 I CB 2.144 40.366 38.000 0.371 0.000 1.315 156 I HN 0.513 nan 8.210 nan 0.000 0.448 157 T N 6.833 121.478 114.554 0.151 0.000 2.779 157 T HA 0.489 4.838 4.350 -0.000 0.000 0.280 157 T C 0.097 174.849 174.700 0.087 0.000 0.987 157 T CA -0.678 61.478 62.100 0.093 0.000 0.966 157 T CB 1.224 70.130 68.868 0.065 0.000 0.933 157 T HN 0.269 nan 8.240 nan 0.000 0.442 158 M N 2.604 122.247 119.600 0.071 0.000 2.283 158 M HA 0.336 4.816 4.480 -0.000 0.000 0.314 158 M C 1.484 177.808 176.300 0.040 0.000 1.153 158 M CA -0.847 54.496 55.300 0.070 0.000 1.084 158 M CB 0.297 32.945 32.600 0.079 0.000 1.468 158 M HN 0.404 nan 8.290 nan 0.000 0.474 159 N N 1.691 120.413 118.700 0.038 0.000 2.258 159 N HA -0.175 4.565 4.740 -0.000 0.000 0.187 159 N C 0.666 176.186 175.510 0.016 0.000 1.012 159 N CA 1.383 54.449 53.050 0.026 0.000 0.870 159 N CB -0.268 38.234 38.487 0.025 0.000 0.977 159 N HN 0.603 nan 8.380 nan 0.000 0.434 160 D N -1.589 118.819 120.400 0.013 0.000 2.328 160 D HA 0.146 4.786 4.640 -0.000 0.000 0.221 160 D C 1.181 177.476 176.300 -0.008 0.000 1.072 160 D CA 0.504 54.506 54.000 0.003 0.000 0.850 160 D CB -0.254 40.547 40.800 0.002 0.000 0.922 160 D HN 0.213 nan 8.370 nan 0.000 0.516 161 G N -0.320 108.476 108.800 -0.007 0.000 2.195 161 G HA2 -0.274 3.685 3.960 -0.000 0.000 0.246 161 G HA3 -0.274 3.685 3.960 -0.000 0.000 0.246 161 G C 0.394 175.269 174.900 -0.042 0.000 0.984 161 G CA 0.181 45.270 45.100 -0.018 0.000 0.633 161 G HN 0.417 nan 8.290 nan 0.000 0.525 162 S N 1.163 116.827 115.700 -0.060 0.000 2.572 162 S HA 0.560 5.029 4.470 -0.000 0.000 0.279 162 S C 0.658 175.157 174.600 -0.168 0.000 1.341 162 S CA 0.746 58.864 58.200 -0.136 0.000 1.043 162 S CB 1.279 64.382 63.200 -0.162 0.000 0.887 162 S HN 1.302 nan 8.310 nan 0.000 0.516 163 T N 0.144 114.541 114.554 -0.262 0.000 2.916 163 T HA 0.720 5.070 4.350 -0.000 0.000 0.292 163 T C -1.519 172.938 174.700 -0.406 0.000 1.064 163 T CA -0.693 61.289 62.100 -0.196 0.000 1.011 163 T CB 0.818 69.647 68.868 -0.065 0.000 1.152 163 T HN 0.410 nan 8.240 nan 0.000 0.510 164 Y N -0.032 120.349 120.300 0.136 0.000 2.421 164 Y HA 0.667 5.217 4.550 0.000 0.000 0.339 164 Y C 0.007 176.018 175.900 0.185 0.000 0.996 164 Y CA -0.805 57.405 58.100 0.183 0.000 1.046 164 Y CB 2.592 41.239 38.460 0.311 0.000 1.226 164 Y HN 0.900 nan 8.280 nan 0.000 0.445 165 Q N 1.448 121.300 119.800 0.088 0.000 2.421 165 Q HA 0.804 5.144 4.340 -0.000 0.000 0.280 165 Q C -1.618 174.046 176.000 -0.561 0.000 1.085 165 Q CA -0.677 55.022 55.803 -0.175 0.000 0.807 165 Q CB 2.413 31.097 28.738 -0.091 0.000 1.405 165 Q HN 0.643 nan 8.270 nan 0.000 0.419 166 S N 1.336 116.499 115.700 -0.896 0.000 2.540 166 S HA 0.273 4.742 4.470 -0.000 0.000 0.275 166 S C -1.955 172.385 174.600 -0.433 0.000 1.123 166 S CA -0.669 57.041 58.200 -0.815 0.000 0.907 166 S CB 1.545 63.909 63.200 -1.394 0.000 1.081 166 S HN 0.700 nan 8.310 nan 0.000 0.476 167 D N 3.298 123.579 120.400 -0.199 0.000 2.316 167 D HA 0.245 4.885 4.640 -0.000 0.000 0.245 167 D C 1.182 177.492 176.300 0.015 0.000 1.171 167 D CA -0.289 53.682 54.000 -0.048 0.000 0.856 167 D CB 0.846 41.628 40.800 -0.030 0.000 1.090 167 D HN 0.566 nan 8.370 nan 0.000 0.476 168 L N 2.694 123.954 121.223 0.062 0.000 2.456 168 L HA -0.105 4.235 4.340 -0.000 0.000 0.224 168 L C 1.987 179.009 176.870 0.254 0.000 1.148 168 L CA 0.610 55.537 54.840 0.146 0.000 0.825 168 L CB -0.326 41.780 42.059 0.079 0.000 0.937 168 L HN 0.358 nan 8.230 nan 0.000 0.450 169 S N -1.808 113.992 115.700 0.168 0.000 2.575 169 S HA 0.139 4.609 4.470 -0.000 0.000 0.215 169 S C 0.576 175.239 174.600 0.105 0.000 0.966 169 S CA -0.289 58.007 58.200 0.160 0.000 0.911 169 S CB 0.152 63.418 63.200 0.111 0.000 0.780 169 S HN 0.309 nan 8.310 nan 0.000 0.514 170 K N 0.489 120.951 120.400 0.104 0.000 2.433 170 K HA 0.475 4.795 4.320 -0.000 0.000 0.252 170 K C -0.968 175.712 176.600 0.133 0.000 1.015 170 K CA -0.941 55.390 56.287 0.073 0.000 0.860 170 K CB 1.652 34.170 32.500 0.030 0.000 1.359 170 K HN -0.019 nan 8.250 nan 0.000 0.452 171 K N 0.951 121.416 120.400 0.109 0.000 2.168 171 K HA 0.164 4.484 4.320 -0.000 0.000 0.258 171 K C -0.585 176.133 176.600 0.196 0.000 1.010 171 K CA -0.451 55.951 56.287 0.193 0.000 0.929 171 K CB 0.387 32.903 32.500 0.027 0.000 0.998 171 K HN 0.414 nan 8.250 nan 0.000 0.479 172 F N 2.441 122.506 119.950 0.192 0.000 2.607 172 F HA -0.054 4.472 4.527 -0.001 0.000 0.374 172 F C 0.239 176.014 175.800 -0.041 0.000 1.104 172 F CA 0.449 58.480 58.000 0.051 0.000 1.296 172 F CB 0.415 39.414 39.000 -0.001 0.000 1.085 172 F HN 0.530 nan 8.300 nan 0.000 0.584 173 E N 6.158 125.738 120.200 -1.033 0.000 1.814 173 E HA -0.042 4.308 4.350 -0.000 0.000 0.264 173 E C 0.114 176.331 176.600 -0.638 0.000 1.179 173 E CA 0.015 56.046 56.400 -0.616 0.000 0.972 173 E CB 0.050 29.501 29.700 -0.414 0.000 1.077 173 E HN 0.760 nan 8.360 nan 0.000 0.417 174 Y N 1.447 121.644 120.300 -0.171 0.000 2.333 174 Y HA -0.222 4.328 4.550 -0.000 0.000 0.290 174 Y C 2.234 178.208 175.900 0.122 0.000 1.144 174 Y CA 1.189 59.371 58.100 0.136 0.000 1.228 174 Y CB -0.001 38.585 38.460 0.209 0.000 0.985 174 Y HN 0.501 nan 8.280 nan 0.000 0.542 175 N N -0.622 118.195 118.700 0.195 0.000 2.550 175 N HA -0.079 4.661 4.740 -0.000 0.000 0.186 175 N C 0.834 176.447 175.510 0.171 0.000 1.110 175 N CA 1.479 54.622 53.050 0.155 0.000 0.912 175 N CB -0.764 37.779 38.487 0.093 0.000 0.968 175 N HN 0.417 nan 8.380 nan 0.000 0.448 176 T N -4.057 110.597 114.554 0.168 0.000 3.170 176 T HA 0.151 4.501 4.350 -0.000 0.000 0.288 176 T C 0.178 175.063 174.700 0.309 0.000 0.992 176 T CA -0.653 61.617 62.100 0.284 0.000 0.909 176 T CB 0.213 69.175 68.868 0.156 0.000 1.133 176 T HN 0.161 nan 8.240 nan 0.000 0.530 177 E N 2.161 122.545 120.200 0.306 0.000 2.502 177 E HA 0.062 4.412 4.350 -0.000 0.000 0.261 177 E C -0.219 176.628 176.600 0.412 0.000 0.974 177 E CA 0.080 56.715 56.400 0.392 0.000 0.936 177 E CB 0.488 30.540 29.700 0.587 0.000 0.926 177 E HN 0.137 nan 8.360 nan 0.000 0.459 178 K N 3.951 124.523 120.400 0.286 0.000 2.132 178 K HA 0.406 4.725 4.320 -0.000 0.000 0.241 178 K C -2.378 174.259 176.600 0.060 0.000 1.000 178 K CA -2.237 54.178 56.287 0.214 0.000 0.911 178 K CB 0.445 33.062 32.500 0.196 0.000 1.093 178 K HN 0.394 nan 8.250 nan 0.000 0.460 179 P HA 0.102 nan 4.420 nan 0.000 0.268 179 P C -2.360 174.772 177.300 -0.279 0.000 1.208 179 P CA -0.779 62.223 63.100 -0.163 0.000 0.777 179 P CB -0.297 31.408 31.700 0.008 0.000 0.875 180 P HA 0.057 nan 4.420 nan 0.000 0.268 180 P C -0.359 176.837 177.300 -0.173 0.000 1.208 180 P CA 0.434 63.362 63.100 -0.286 0.000 0.777 180 P CB 0.176 31.754 31.700 -0.203 0.000 0.875 181 I N -1.519 118.944 120.570 -0.178 0.000 2.910 181 I HA 0.532 4.702 4.170 -0.000 0.000 0.310 181 I C -0.356 175.711 176.117 -0.084 0.000 1.043 181 I CA -1.193 60.041 61.300 -0.111 0.000 1.053 181 I CB 1.746 39.667 38.000 -0.132 0.000 1.242 181 I HN 0.017 nan 8.210 nan 0.000 0.452 182 N N 3.596 122.273 118.700 -0.039 0.000 2.408 182 N HA 0.263 5.003 4.740 -0.000 0.000 0.257 182 N C 1.082 176.570 175.510 -0.036 0.000 1.064 182 N CA -0.288 52.745 53.050 -0.030 0.000 0.952 182 N CB 1.708 40.192 38.487 -0.005 0.000 1.093 182 N HN 0.803 nan 8.380 nan 0.000 0.490 183 I N -0.699 119.835 120.570 -0.060 0.000 2.756 183 I HA -0.156 4.014 4.170 -0.000 0.000 0.262 183 I C 0.976 177.082 176.117 -0.017 0.000 1.225 183 I CA 1.114 62.376 61.300 -0.064 0.000 1.472 183 I CB -0.157 37.773 38.000 -0.117 0.000 1.094 183 I HN 0.184 nan 8.210 nan 0.000 0.454 184 D N 1.024 121.422 120.400 -0.003 0.000 2.363 184 D HA -0.150 4.490 4.640 -0.000 0.000 0.226 184 D C 1.328 177.639 176.300 0.018 0.000 1.020 184 D CA 0.645 54.652 54.000 0.012 0.000 0.892 184 D CB -0.413 40.395 40.800 0.013 0.000 0.900 184 D HN 0.589 nan 8.370 nan 0.000 0.531 185 E N -0.290 119.921 120.200 0.018 0.000 2.476 185 E HA 0.245 4.594 4.350 -0.000 0.000 0.196 185 E C 0.127 176.751 176.600 0.041 0.000 1.029 185 E CA -0.281 56.136 56.400 0.029 0.000 0.896 185 E CB 0.636 30.355 29.700 0.031 0.000 1.012 185 E HN 0.346 nan 8.360 nan 0.000 0.475 186 I N 1.706 122.299 120.570 0.037 0.000 2.371 186 I HA 0.038 4.208 4.170 -0.000 0.000 0.290 186 I C 1.398 177.544 176.117 0.049 0.000 1.028 186 I CA 0.056 61.386 61.300 0.050 0.000 1.345 186 I CB 1.193 39.213 38.000 0.034 0.000 1.407 186 I HN -0.031 nan 8.210 nan 0.000 0.501 187 K N 3.842 124.274 120.400 0.053 0.000 2.078 187 K HA 0.053 4.372 4.320 -0.000 0.000 0.203 187 K C 0.346 176.974 176.600 0.046 0.000 1.043 187 K CA 1.112 57.425 56.287 0.045 0.000 0.960 187 K CB 0.423 32.947 32.500 0.039 0.000 0.761 187 K HN 0.830 nan 8.250 nan 0.000 0.448 188 T N -1.607 112.979 114.554 0.053 0.000 2.853 188 T HA 0.546 4.896 4.350 -0.000 0.000 0.311 188 T C -0.622 174.113 174.700 0.059 0.000 1.307 188 T CA -0.954 61.175 62.100 0.048 0.000 1.019 188 T CB 1.700 70.593 68.868 0.041 0.000 1.264 188 T HN 0.021 nan 8.240 nan 0.000 0.497 189 I N 1.233 121.824 120.570 0.034 0.000 2.478 189 I HA 0.476 4.646 4.170 -0.000 0.000 0.287 189 I C -0.519 175.592 176.117 -0.011 0.000 1.042 189 I CA -0.762 60.553 61.300 0.024 0.000 1.067 189 I CB 2.155 40.136 38.000 -0.031 0.000 1.233 189 I HN 0.684 nan 8.210 nan 0.000 0.431 190 E N 4.490 124.712 120.200 0.038 0.000 2.227 190 E HA 0.826 5.176 4.350 -0.000 0.000 0.268 190 E C -0.940 175.607 176.600 -0.089 0.000 0.907 190 E CA -0.872 55.515 56.400 -0.022 0.000 0.786 190 E CB 2.755 32.486 29.700 0.053 0.000 1.191 190 E HN 0.680 nan 8.360 nan 0.000 0.411 191 A N 2.553 125.238 122.820 -0.226 0.000 2.422 191 A HA 0.562 4.882 4.320 -0.000 0.000 0.302 191 A C -1.149 176.178 177.584 -0.428 0.000 1.041 191 A CA -0.553 51.285 52.037 -0.332 0.000 0.708 191 A CB 1.530 20.368 19.000 -0.271 0.000 1.257 191 A HN 0.631 nan 8.150 nan 0.000 0.414 192 E N 2.039 121.885 120.200 -0.591 0.000 2.263 192 E HA 0.602 4.951 4.350 -0.000 0.000 0.268 192 E C -1.567 174.853 176.600 -0.300 0.000 0.884 192 E CA -0.423 55.729 56.400 -0.413 0.000 0.766 192 E CB 1.474 30.952 29.700 -0.371 0.000 1.196 192 E HN 0.641 nan 8.360 nan 0.000 0.416 193 I N 3.509 123.934 120.570 -0.243 0.000 2.412 193 I HA 0.386 4.555 4.170 -0.000 0.000 0.296 193 I C -0.145 175.858 176.117 -0.191 0.000 0.987 193 I CA -0.521 60.645 61.300 -0.222 0.000 1.180 193 I CB 1.684 39.510 38.000 -0.289 0.000 1.340 193 I HN 0.514 nan 8.210 nan 0.000 0.455 194 N N 0.000 118.658 118.700 -0.070 0.000 1.763 194 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 194 N CA 0.000 53.109 53.050 0.098 0.000 0.885 194 N CB 0.000 38.555 38.487 0.114 0.000 1.341 194 N HN 0.000 nan 8.380 nan 0.000 0.667