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 1ydo_1_A DATA FIRST_RESID 2 DATA SEQUENCE PYPKKVTIKE VGPRDGLQNE PVWIATEDKI TWINQLSRTG LSYIEITSFV DATA SEQUENCE HPKWIPALRD AIDVAKGIDR EKGVTYAALV PNQRGLENAL EGGINEACVF DATA SEQUENCE XSASETHNRK NINKSTSESL HILKQVNNDA QKANLTTRAY LSTVFGCPYE DATA SEQUENCE KDVPIEQVIR LSEALFEFGI SELSLGDTIG AANPAQVETV LEALLARFPA DATA SEQUENCE NQIALHFHDT RGTALANXVT ALQXGITVFD GSAGGLGGCP YAPGSSGNAA DATA SEQUENCE TEDIVYXLEQ XDIKTNVKLE KLLSAAKWIE EKXGKPLPSR NLQVFKS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.218 177.300 -0.137 0.000 1.155 2 P CA 0.000 63.002 63.100 -0.163 0.000 0.800 2 P CB 0.000 31.667 31.700 -0.055 0.000 0.726 3 Y N 2.300 122.607 120.300 0.012 0.000 2.702 3 Y HA 0.162 4.712 4.550 0.000 0.000 0.336 3 Y C -0.778 175.134 175.900 0.020 0.000 1.235 3 Y CA -0.253 57.858 58.100 0.019 0.000 1.492 3 Y CB -0.118 38.347 38.460 0.009 0.000 1.308 3 Y HN 0.208 nan 8.280 nan 0.000 0.589 4 P HA -0.040 nan 4.420 nan 0.000 0.269 4 P C -0.118 177.242 177.300 0.099 0.000 1.217 4 P CA -0.225 62.946 63.100 0.119 0.000 0.783 4 P CB 1.062 32.835 31.700 0.122 0.000 0.898 5 K N 0.356 120.795 120.400 0.064 0.000 2.186 5 K HA 0.062 4.382 4.320 0.000 0.000 0.202 5 K C 0.970 177.592 176.600 0.036 0.000 1.052 5 K CA 1.144 57.458 56.287 0.045 0.000 0.965 5 K CB 0.129 32.648 32.500 0.031 0.000 0.746 5 K HN 0.374 nan 8.250 nan 0.000 0.457 6 K N 0.719 121.143 120.400 0.041 0.000 2.464 6 K HA 0.342 4.662 4.320 0.000 0.000 0.253 6 K C -1.570 175.062 176.600 0.053 0.000 0.933 6 K CA -0.641 55.667 56.287 0.035 0.000 0.801 6 K CB 2.297 34.810 32.500 0.022 0.000 1.271 6 K HN -0.291 nan 8.250 nan 0.000 0.430 7 V N 2.704 122.653 119.914 0.060 0.000 2.569 7 V HA 0.309 4.429 4.120 0.000 0.000 0.301 7 V C -0.518 175.621 176.094 0.076 0.000 1.044 7 V CA -0.847 61.511 62.300 0.096 0.000 0.874 7 V CB 2.111 34.036 31.823 0.171 0.000 1.002 7 V HN 0.889 nan 8.190 nan 0.000 0.424 8 T N 3.947 118.528 114.554 0.045 0.000 2.749 8 T HA 0.684 5.034 4.350 0.000 0.000 0.295 8 T C -0.239 174.471 174.700 0.017 0.000 0.936 8 T CA -0.276 61.829 62.100 0.009 0.000 1.060 8 T CB 0.624 69.468 68.868 -0.039 0.000 0.904 8 T HN 0.653 nan 8.240 nan 0.000 0.500 9 I N -0.269 120.318 120.570 0.028 0.000 2.412 9 I HA 0.616 4.786 4.170 0.000 0.000 0.296 9 I C -0.491 175.616 176.117 -0.017 0.000 0.987 9 I CA -1.142 60.184 61.300 0.042 0.000 1.180 9 I CB 1.443 39.486 38.000 0.072 0.000 1.340 9 I HN 0.379 nan 8.210 nan 0.000 0.455 10 K N 4.533 124.896 120.400 -0.061 0.000 2.235 10 K HA 0.349 4.669 4.320 0.000 0.000 0.266 10 K C -0.770 175.855 176.600 0.041 0.000 0.980 10 K CA -0.702 55.548 56.287 -0.062 0.000 0.849 10 K CB 1.913 34.178 32.500 -0.393 0.000 1.098 10 K HN 0.591 nan 8.250 nan 0.000 0.445 11 E N 2.234 122.494 120.200 0.099 0.000 2.259 11 E HA 0.067 4.417 4.350 0.000 0.000 0.281 11 E C 0.030 176.684 176.600 0.090 0.000 1.037 11 E CA -0.359 56.075 56.400 0.057 0.000 0.854 11 E CB 0.921 30.607 29.700 -0.023 0.000 1.051 11 E HN 0.404 nan 8.360 nan 0.000 0.409 12 V N 2.190 122.155 119.914 0.084 0.000 3.166 12 V HA 0.462 4.582 4.120 0.000 0.000 0.332 12 V C 1.160 177.330 176.094 0.127 0.000 1.434 12 V CA 0.328 62.692 62.300 0.106 0.000 1.121 12 V CB 0.401 32.281 31.823 0.095 0.000 1.062 12 V HN 0.593 nan 8.190 nan 0.000 0.489 13 G N 2.483 111.366 108.800 0.138 0.000 2.433 13 G HA2 -0.074 3.886 3.960 0.000 0.000 0.216 13 G HA3 -0.074 3.886 3.960 0.000 0.000 0.216 13 G C 0.219 175.309 174.900 0.316 0.000 1.186 13 G CA 1.491 46.745 45.100 0.256 0.000 0.779 13 G HN 0.611 nan 8.290 nan 0.000 0.543 14 P HA -0.094 nan 4.420 nan 0.000 0.226 14 P C 1.293 178.693 177.300 0.166 0.000 1.146 14 P CA 1.018 64.297 63.100 0.298 0.000 0.773 14 P CB 0.175 31.940 31.700 0.108 0.000 0.772 15 R N -0.090 120.482 120.500 0.121 0.000 2.006 15 R HA 0.031 4.371 4.340 0.000 0.000 0.181 15 R C 1.815 178.153 176.300 0.063 0.000 1.617 15 R CA 0.302 56.442 56.100 0.068 0.000 1.276 15 R CB -0.824 29.502 30.300 0.044 0.000 1.107 15 R HN -0.196 nan 8.270 nan 0.000 0.474 16 D N 0.057 120.497 120.400 0.066 0.000 2.221 16 D HA -0.079 4.561 4.640 0.000 0.000 0.204 16 D C 1.476 177.829 176.300 0.088 0.000 0.982 16 D CA 1.485 55.526 54.000 0.069 0.000 0.857 16 D CB -0.242 40.642 40.800 0.140 0.000 0.934 16 D HN 0.508 nan 8.370 nan 0.000 0.475 17 G N -0.215 108.657 108.800 0.121 0.000 2.417 17 G HA2 -0.126 3.834 3.960 0.000 0.000 0.212 17 G HA3 -0.126 3.834 3.960 0.000 0.000 0.212 17 G C 1.467 176.413 174.900 0.078 0.000 1.187 17 G CA 0.147 45.314 45.100 0.113 0.000 0.804 17 G HN 0.232 nan 8.290 nan 0.000 0.534 18 L N 1.457 122.737 121.223 0.095 0.000 2.141 18 L HA -0.028 4.312 4.340 0.000 0.000 0.209 18 L C 2.951 179.850 176.870 0.048 0.000 1.094 18 L CA 1.796 56.668 54.840 0.053 0.000 0.763 18 L CB -0.840 41.259 42.059 0.066 0.000 0.908 18 L HN 0.610 nan 8.230 nan 0.000 0.437 19 Q N -1.944 117.888 119.800 0.054 0.000 2.472 19 Q HA -0.095 4.245 4.340 0.000 0.000 0.208 19 Q C 0.831 176.861 176.000 0.049 0.000 0.958 19 Q CA 1.158 56.993 55.803 0.055 0.000 0.932 19 Q CB -0.245 28.518 28.738 0.041 0.000 1.007 19 Q HN 0.318 nan 8.270 nan 0.000 0.508 20 N N 0.184 118.907 118.700 0.038 0.000 2.203 20 N HA 0.093 4.833 4.740 0.000 0.000 0.207 20 N C -1.048 174.474 175.510 0.020 0.000 1.130 20 N CA 0.013 53.080 53.050 0.027 0.000 0.861 20 N CB 0.798 39.291 38.487 0.011 0.000 1.005 20 N HN 0.155 nan 8.380 nan 0.000 0.507 21 E N 0.721 120.934 120.200 0.022 0.000 2.151 21 E HA 0.230 4.580 4.350 0.000 0.000 0.275 21 E C -2.112 174.505 176.600 0.027 0.000 0.936 21 E CA -1.907 54.499 56.400 0.010 0.000 0.777 21 E CB 1.566 31.258 29.700 -0.014 0.000 1.108 21 E HN 0.088 nan 8.360 nan 0.000 0.401 22 P HA 0.066 nan 4.420 nan 0.000 0.261 22 P C -0.405 176.921 177.300 0.043 0.000 1.650 22 P CA 0.128 63.250 63.100 0.036 0.000 0.846 22 P CB 0.049 31.763 31.700 0.024 0.000 1.758 23 V N -0.122 119.823 119.914 0.052 0.000 2.851 23 V HA 0.300 4.420 4.120 0.000 0.000 0.307 23 V C -1.052 175.111 176.094 0.116 0.000 1.129 23 V CA -0.850 61.490 62.300 0.066 0.000 0.932 23 V CB 2.625 34.450 31.823 0.003 0.000 1.024 23 V HN 0.159 nan 8.190 nan 0.000 0.426 24 W N 5.967 127.253 121.300 -0.023 0.000 2.331 24 W HA 0.660 5.320 4.660 0.000 0.000 0.306 24 W C -0.678 175.830 176.519 -0.019 0.000 1.162 24 W CA -0.736 56.600 57.345 -0.014 0.000 1.232 24 W CB 0.827 30.282 29.460 -0.008 0.000 1.235 24 W HN 0.326 nan 8.180 nan 0.000 0.479 25 I N 6.756 126.898 120.570 -0.714 0.000 2.325 25 I HA 0.216 4.386 4.170 0.000 0.000 0.291 25 I C 0.925 176.267 176.117 -1.292 0.000 1.019 25 I CA -0.818 60.060 61.300 -0.703 0.000 1.302 25 I CB 0.101 37.858 38.000 -0.405 0.000 1.401 25 I HN 0.623 nan 8.210 nan 0.000 0.485 26 A N 4.683 126.898 122.820 -1.008 0.000 2.587 26 A HA -0.016 4.304 4.320 0.000 0.000 0.235 26 A C 1.679 178.921 177.584 -0.570 0.000 1.044 26 A CA 0.784 52.254 52.037 -0.945 0.000 0.754 26 A CB -0.054 18.777 19.000 -0.283 0.000 0.968 26 A HN 0.906 nan 8.150 nan 0.000 0.509 27 T N 0.708 115.056 114.554 -0.343 0.000 2.685 27 T HA -0.183 4.167 4.350 0.000 0.000 0.268 27 T C 1.615 176.300 174.700 -0.026 0.000 1.034 27 T CA 2.311 64.376 62.100 -0.059 0.000 1.149 27 T CB -0.347 68.608 68.868 0.146 0.000 0.860 27 T HN 0.713 nan 8.240 nan 0.000 0.449 28 E N 1.115 121.314 120.200 -0.002 0.000 2.031 28 E HA -0.095 4.255 4.350 0.000 0.000 0.193 28 E C 2.186 178.818 176.600 0.053 0.000 0.994 28 E CA 1.351 57.770 56.400 0.032 0.000 0.800 28 E CB -0.727 29.003 29.700 0.050 0.000 0.752 28 E HN 0.596 nan 8.360 nan 0.000 0.447 29 D N 1.045 121.485 120.400 0.067 0.000 2.149 29 D HA -0.167 4.473 4.640 0.000 0.000 0.194 29 D C 1.845 178.275 176.300 0.216 0.000 1.001 29 D CA 1.086 55.217 54.000 0.219 0.000 0.849 29 D CB -0.164 40.733 40.800 0.161 0.000 0.939 29 D HN 0.181 nan 8.370 nan 0.000 0.449 30 K N 0.163 120.620 120.400 0.096 0.000 2.020 30 K HA -0.134 4.186 4.320 0.000 0.000 0.212 30 K C 2.364 179.054 176.600 0.150 0.000 1.050 30 K CA 0.902 57.281 56.287 0.154 0.000 0.929 30 K CB -0.252 32.281 32.500 0.056 0.000 0.714 30 K HN 0.207 nan 8.250 nan 0.000 0.443 31 I N 1.011 121.619 120.570 0.064 0.000 2.127 31 I HA -0.310 3.860 4.170 0.000 0.000 0.241 31 I C 2.277 178.382 176.117 -0.020 0.000 1.075 31 I CA 1.547 62.856 61.300 0.015 0.000 1.334 31 I CB -0.805 37.196 38.000 0.001 0.000 1.040 31 I HN 0.219 nan 8.210 nan 0.000 0.405 32 T N -0.414 114.123 114.554 -0.029 0.000 2.737 32 T HA -0.264 4.086 4.350 0.000 0.000 0.269 32 T C 1.384 175.901 174.700 -0.306 0.000 1.040 32 T CA 1.673 63.675 62.100 -0.164 0.000 1.142 32 T CB -0.441 68.324 68.868 -0.171 0.000 0.861 32 T HN 0.531 nan 8.240 nan 0.000 0.456 33 W N 1.540 122.582 121.300 -0.430 0.000 2.453 33 W HA 0.194 4.854 4.660 0.000 0.000 0.289 33 W C 1.706 178.112 176.519 -0.188 0.000 1.215 33 W CA -0.061 57.052 57.345 -0.387 0.000 1.297 33 W CB -0.473 28.948 29.460 -0.066 0.000 1.113 33 W HN 0.172 nan 8.180 nan 0.000 0.551 34 I N 0.636 121.117 120.570 -0.148 0.000 2.493 34 I HA -0.288 3.883 4.170 0.000 0.000 0.254 34 I C 1.886 177.887 176.117 -0.193 0.000 1.160 34 I CA 1.360 62.506 61.300 -0.257 0.000 1.445 34 I CB -0.685 37.262 38.000 -0.087 0.000 1.086 34 I HN 0.101 nan 8.210 nan 0.000 0.433 35 N N 0.506 119.111 118.700 -0.158 0.000 2.106 35 N HA -0.205 4.535 4.740 0.000 0.000 0.188 35 N C 1.832 177.249 175.510 -0.155 0.000 1.029 35 N CA 1.021 53.994 53.050 -0.127 0.000 0.848 35 N CB -0.037 38.377 38.487 -0.122 0.000 1.007 35 N HN 0.406 nan 8.380 nan 0.000 0.423 36 Q N 0.554 120.221 119.800 -0.222 0.000 2.045 36 Q HA -0.180 4.160 4.340 0.000 0.000 0.206 36 Q C 2.001 177.878 176.000 -0.205 0.000 0.991 36 Q CA 1.163 56.841 55.803 -0.207 0.000 0.851 36 Q CB -0.216 28.380 28.738 -0.236 0.000 0.911 36 Q HN 0.240 nan 8.270 nan 0.000 0.418 37 L N 0.797 121.830 121.223 -0.318 0.000 1.990 37 L HA -0.247 4.094 4.340 0.000 0.000 0.213 37 L C 2.431 179.193 176.870 -0.180 0.000 1.072 37 L CA 1.845 56.503 54.840 -0.303 0.000 0.755 37 L CB -1.151 40.625 42.059 -0.472 0.000 0.889 37 L HN 0.125 nan 8.230 nan 0.000 0.432 38 S N -0.210 115.417 115.700 -0.122 0.000 2.372 38 S HA -0.227 4.243 4.470 0.000 0.000 0.227 38 S C 1.311 175.883 174.600 -0.046 0.000 1.044 38 S CA 1.696 59.876 58.200 -0.034 0.000 1.050 38 S CB -0.507 62.750 63.200 0.095 0.000 0.901 38 S HN 0.567 nan 8.310 nan 0.000 0.447 39 R N 0.782 121.248 120.500 -0.056 0.000 3.863 39 R HA 0.355 4.695 4.340 0.000 0.000 0.304 39 R C 0.514 176.780 176.300 -0.056 0.000 1.485 39 R CA 0.126 56.199 56.100 -0.046 0.000 1.355 39 R CB -0.181 30.097 30.300 -0.037 0.000 1.457 39 R HN 0.051 nan 8.270 nan 0.000 0.669 40 T N -1.399 113.114 114.554 -0.069 0.000 2.969 40 T HA 0.274 4.624 4.350 0.000 0.000 0.250 40 T C 1.168 175.838 174.700 -0.051 0.000 1.021 40 T CA 0.968 63.028 62.100 -0.067 0.000 1.003 40 T CB 0.365 69.177 68.868 -0.093 0.000 1.040 40 T HN 0.677 nan 8.240 nan 0.000 0.492 41 G N 0.850 109.620 108.800 -0.051 0.000 2.480 41 G HA2 -0.094 3.866 3.960 0.000 0.000 0.193 41 G HA3 -0.094 3.866 3.960 0.000 0.000 0.193 41 G C -0.009 174.865 174.900 -0.043 0.000 1.004 41 G CA -0.243 44.834 45.100 -0.038 0.000 0.696 41 G HN 0.477 nan 8.290 nan 0.000 0.478 42 L N 1.996 123.184 121.223 -0.058 0.000 2.506 42 L HA 0.369 4.710 4.340 0.000 0.000 0.281 42 L C 1.799 178.627 176.870 -0.071 0.000 1.228 42 L CA 0.905 55.711 54.840 -0.057 0.000 0.850 42 L CB 1.088 43.101 42.059 -0.077 0.000 1.110 42 L HN 0.441 nan 8.230 nan 0.000 0.496 43 S N 1.125 116.799 115.700 -0.042 0.000 2.650 43 S HA 0.183 4.654 4.470 0.000 0.000 0.240 43 S C -0.429 174.159 174.600 -0.019 0.000 1.007 43 S CA -0.381 57.790 58.200 -0.048 0.000 0.984 43 S CB 0.136 63.328 63.200 -0.013 0.000 0.910 43 S HN 0.541 nan 8.310 nan 0.000 0.509 44 Y N 0.407 120.586 120.300 -0.201 0.000 2.436 44 Y HA 0.636 5.186 4.550 0.000 0.000 0.327 44 Y C -2.039 173.731 175.900 -0.216 0.000 1.138 44 Y CA -1.258 56.716 58.100 -0.209 0.000 1.042 44 Y CB 1.239 39.621 38.460 -0.130 0.000 1.302 44 Y HN 0.224 nan 8.280 nan 0.000 0.439 45 I N 5.697 125.982 120.570 -0.475 0.000 2.571 45 I HA 0.228 4.399 4.170 0.000 0.000 0.286 45 I C -0.995 174.963 176.117 -0.265 0.000 1.134 45 I CA -0.752 60.386 61.300 -0.271 0.000 1.052 45 I CB 2.215 40.043 38.000 -0.287 0.000 1.237 45 I HN 0.577 nan 8.210 nan 0.000 0.435 46 E N 6.291 126.442 120.200 -0.082 0.000 1.858 46 E HA 0.118 4.468 4.350 0.000 0.000 0.267 46 E C 1.398 178.006 176.600 0.014 0.000 1.215 46 E CA -0.131 56.261 56.400 -0.014 0.000 0.952 46 E CB 0.730 30.494 29.700 0.106 0.000 1.058 46 E HN 0.641 nan 8.360 nan 0.000 0.407 47 I N -0.043 120.546 120.570 0.031 0.000 2.335 47 I HA -0.148 4.022 4.170 0.000 0.000 0.251 47 I C 1.130 177.255 176.117 0.013 0.000 1.129 47 I CA 0.899 62.226 61.300 0.045 0.000 1.402 47 I CB -0.078 37.972 38.000 0.083 0.000 1.069 47 I HN 0.277 nan 8.210 nan 0.000 0.424 48 T N -1.101 113.445 114.554 -0.013 0.000 2.654 48 T HA 0.351 4.701 4.350 0.000 0.000 0.303 48 T C -1.420 173.205 174.700 -0.124 0.000 1.656 48 T CA -0.096 61.947 62.100 -0.095 0.000 0.971 48 T CB 1.361 70.097 68.868 -0.220 0.000 1.811 48 T HN 0.277 nan 8.240 nan 0.000 0.483 49 S N 0.058 115.638 115.700 -0.200 0.000 2.500 49 S HA 0.687 5.157 4.470 0.000 0.000 0.301 49 S C -0.871 173.574 174.600 -0.257 0.000 1.092 49 S CA -0.589 57.538 58.200 -0.121 0.000 1.030 49 S CB 0.660 63.831 63.200 -0.048 0.000 1.031 49 S HN 0.517 nan 8.310 nan 0.000 0.483 50 F N 3.466 123.475 119.950 0.098 0.000 2.819 50 F HA 0.330 4.857 4.527 0.000 0.000 0.294 50 F C 0.411 176.286 175.800 0.125 0.000 1.166 50 F CA -0.328 57.729 58.000 0.095 0.000 1.374 50 F CB 0.495 39.544 39.000 0.081 0.000 0.956 50 F HN 0.288 nan 8.300 nan 0.000 0.509 51 V N 0.099 120.151 119.914 0.230 0.000 2.881 51 V HA -0.043 4.077 4.120 0.000 0.000 0.303 51 V C 0.815 177.083 176.094 0.289 0.000 1.070 51 V CA -0.800 61.659 62.300 0.265 0.000 1.074 51 V CB 0.448 32.406 31.823 0.225 0.000 1.012 51 V HN 0.196 nan 8.190 nan 0.000 0.482 52 H N 6.108 125.346 119.070 0.281 0.000 3.192 52 H HA -0.012 4.544 4.556 0.000 0.000 0.295 52 H C -1.712 173.775 175.328 0.265 0.000 0.943 52 H CA -1.219 55.002 56.048 0.289 0.000 1.416 52 H CB 1.140 31.123 29.762 0.369 0.000 1.434 52 H HN 0.382 nan 8.280 nan 0.000 0.565 53 P HA -0.188 nan 4.420 nan 0.000 0.219 53 P C 1.298 178.745 177.300 0.244 0.000 1.145 53 P CA 1.650 64.872 63.100 0.204 0.000 0.813 53 P CB 0.213 31.954 31.700 0.069 0.000 0.771 54 K N -2.018 118.615 120.400 0.388 0.000 2.097 54 K HA -0.151 4.169 4.320 0.000 0.000 0.206 54 K C 1.600 178.055 176.600 -0.241 0.000 1.049 54 K CA 1.485 57.718 56.287 -0.089 0.000 0.933 54 K CB -0.342 31.858 32.500 -0.500 0.000 0.717 54 K HN 0.277 nan 8.250 nan 0.000 0.442 55 W N 0.656 122.018 121.300 0.104 0.000 2.704 55 W HA 0.173 4.833 4.660 0.000 0.000 0.266 55 W C 0.943 177.504 176.519 0.069 0.000 1.266 55 W CA -0.182 57.206 57.345 0.071 0.000 1.377 55 W CB 0.245 29.751 29.460 0.077 0.000 1.082 55 W HN -0.063 nan 8.180 nan 0.000 0.608 56 I N -1.376 119.360 120.570 0.278 0.000 2.954 56 I HA 0.357 4.527 4.170 0.000 0.000 0.312 56 I C -1.624 174.576 176.117 0.138 0.000 1.391 56 I CA -2.146 59.262 61.300 0.181 0.000 0.906 56 I CB 0.882 38.975 38.000 0.155 0.000 2.079 56 I HN -0.298 nan 8.210 nan 0.000 0.618 57 P HA -0.229 nan 4.420 nan 0.000 0.218 57 P C 1.455 178.844 177.300 0.148 0.000 1.146 57 P CA 1.812 64.961 63.100 0.081 0.000 0.813 57 P CB 0.383 32.099 31.700 0.027 0.000 0.778 58 A N -0.587 122.342 122.820 0.183 0.000 2.119 58 A HA 0.017 4.337 4.320 0.000 0.000 0.217 58 A C 1.850 179.585 177.584 0.251 0.000 1.153 58 A CA 0.796 53.001 52.037 0.279 0.000 0.692 58 A CB -0.845 18.260 19.000 0.175 0.000 0.799 58 A HN 0.227 nan 8.150 nan 0.000 0.458 59 L N -0.167 121.157 121.223 0.168 0.000 3.186 59 L HA 0.187 4.527 4.340 0.000 0.000 0.292 59 L C 1.491 178.414 176.870 0.087 0.000 1.303 59 L CA -0.304 54.601 54.840 0.108 0.000 0.940 59 L CB 0.304 42.386 42.059 0.038 0.000 1.358 59 L HN 0.453 nan 8.230 nan 0.000 0.581 60 R N -0.944 119.642 120.500 0.143 0.000 2.280 60 R HA -0.075 4.265 4.340 0.000 0.000 0.207 60 R C 0.269 176.617 176.300 0.080 0.000 1.043 60 R CA 1.025 57.181 56.100 0.093 0.000 1.006 60 R CB -0.393 29.953 30.300 0.077 0.000 0.885 60 R HN 0.326 nan 8.270 nan 0.000 0.467 61 D N 0.887 121.357 120.400 0.118 0.000 2.434 61 D HA 0.181 4.821 4.640 0.000 0.000 0.232 61 D C 1.223 177.530 176.300 0.011 0.000 1.166 61 D CA 0.121 54.177 54.000 0.094 0.000 0.830 61 D CB 0.655 41.552 40.800 0.162 0.000 0.960 61 D HN 0.205 nan 8.370 nan 0.000 0.497 62 A N 1.857 124.630 122.820 -0.078 0.000 1.859 62 A HA -0.216 4.104 4.320 0.000 0.000 0.217 62 A C 2.161 179.657 177.584 -0.147 0.000 1.198 62 A CA 1.989 53.860 52.037 -0.277 0.000 0.629 62 A CB -0.736 17.872 19.000 -0.653 0.000 0.830 62 A HN 0.424 nan 8.150 nan 0.000 0.446 63 I N -1.178 119.418 120.570 0.045 0.000 2.335 63 I HA -0.219 3.951 4.170 0.000 0.000 0.251 63 I C 1.340 177.527 176.117 0.117 0.000 1.129 63 I CA 2.102 63.535 61.300 0.222 0.000 1.402 63 I CB -1.901 36.235 38.000 0.227 0.000 1.069 63 I HN 0.232 nan 8.210 nan 0.000 0.424 64 D N 1.378 121.820 120.400 0.071 0.000 2.103 64 D HA -0.103 4.537 4.640 0.000 0.000 0.199 64 D C 2.476 178.799 176.300 0.039 0.000 0.978 64 D CA 1.329 55.362 54.000 0.056 0.000 0.829 64 D CB -0.056 40.782 40.800 0.063 0.000 0.981 64 D HN 0.338 nan 8.370 nan 0.000 0.464 65 V N 1.357 121.286 119.914 0.025 0.000 2.427 65 V HA -0.132 3.988 4.120 0.000 0.000 0.248 65 V C 2.235 178.330 176.094 0.002 0.000 1.051 65 V CA 1.955 64.260 62.300 0.009 0.000 1.048 65 V CB -0.379 31.444 31.823 -0.000 0.000 0.666 65 V HN 0.147 nan 8.190 nan 0.000 0.456 66 A N -0.612 122.226 122.820 0.030 0.000 2.070 66 A HA -0.181 4.139 4.320 0.000 0.000 0.220 66 A C 2.152 179.743 177.584 0.011 0.000 1.159 66 A CA 1.925 53.998 52.037 0.060 0.000 0.656 66 A CB -0.352 18.784 19.000 0.227 0.000 0.800 66 A HN 0.654 nan 8.150 nan 0.000 0.453 67 K N -1.556 118.851 120.400 0.011 0.000 2.355 67 K HA 0.143 4.463 4.320 0.000 0.000 0.198 67 K C 1.724 178.305 176.600 -0.031 0.000 1.039 67 K CA 0.459 56.738 56.287 -0.012 0.000 1.075 67 K CB 0.392 32.898 32.500 0.011 0.000 0.870 67 K HN 0.368 nan 8.250 nan 0.000 0.540 68 G N 2.071 110.854 108.800 -0.029 0.000 2.545 68 G HA2 0.024 3.984 3.960 0.000 0.000 0.212 68 G HA3 0.024 3.984 3.960 0.000 0.000 0.212 68 G C 0.848 175.710 174.900 -0.062 0.000 1.144 68 G CA -0.171 44.909 45.100 -0.032 0.000 0.813 68 G HN 0.276 nan 8.290 nan 0.000 0.531 69 I N -1.235 119.278 120.570 -0.094 0.000 3.094 69 I HA 0.091 4.261 4.170 0.000 0.000 0.291 69 I C 0.654 176.672 176.117 -0.163 0.000 1.250 69 I CA -0.116 61.101 61.300 -0.138 0.000 1.401 69 I CB 0.572 38.442 38.000 -0.216 0.000 1.343 69 I HN -0.181 nan 8.210 nan 0.000 0.599 70 D N 1.851 122.165 120.400 -0.143 0.000 2.149 70 D HA -0.111 4.529 4.640 0.000 0.000 0.201 70 D C 0.734 176.934 176.300 -0.166 0.000 0.972 70 D CA 1.071 55.001 54.000 -0.117 0.000 0.835 70 D CB -0.162 40.596 40.800 -0.069 0.000 0.966 70 D HN 0.646 nan 8.370 nan 0.000 0.476 71 R N 0.851 121.174 120.500 -0.294 0.000 2.288 71 R HA -0.136 4.204 4.340 0.000 0.000 0.345 71 R C -0.948 175.339 176.300 -0.022 0.000 1.094 71 R CA 0.249 56.095 56.100 -0.423 0.000 0.897 71 R CB -0.688 29.351 30.300 -0.434 0.000 2.636 71 R HN 0.022 nan 8.270 nan 0.000 0.491 72 E N 2.798 123.120 120.200 0.205 0.000 2.280 72 E HA 0.178 4.528 4.350 0.000 0.000 0.264 72 E C -0.113 176.575 176.600 0.146 0.000 1.064 72 E CA -0.806 55.676 56.400 0.137 0.000 0.900 72 E CB 0.763 30.527 29.700 0.107 0.000 1.123 72 E HN 0.367 nan 8.360 nan 0.000 0.418 73 K N -0.749 119.693 120.400 0.070 0.000 2.270 73 K HA 0.467 4.787 4.320 0.000 0.000 0.276 73 K C 0.932 177.552 176.600 0.032 0.000 1.023 73 K CA -0.078 56.239 56.287 0.051 0.000 0.955 73 K CB 0.364 32.881 32.500 0.028 0.000 0.975 73 K HN 0.674 nan 8.250 nan 0.000 0.471 74 G N -0.084 108.731 108.800 0.024 0.000 2.179 74 G HA2 -0.226 3.734 3.960 0.000 0.000 0.260 74 G HA3 -0.226 3.734 3.960 0.000 0.000 0.260 74 G C -0.312 174.572 174.900 -0.026 0.000 0.977 74 G CA 0.123 45.224 45.100 0.003 0.000 0.641 74 G HN 0.496 nan 8.290 nan 0.000 0.533 75 V N 1.312 121.202 119.914 -0.040 0.000 2.435 75 V HA 0.625 4.745 4.120 0.000 0.000 0.290 75 V C 0.448 176.387 176.094 -0.258 0.000 1.030 75 V CA -0.099 62.080 62.300 -0.202 0.000 0.881 75 V CB 1.790 33.419 31.823 -0.325 0.000 0.983 75 V HN 0.245 nan 8.190 nan 0.000 0.445 76 T N 5.098 119.459 114.554 -0.323 0.000 2.753 76 T HA 0.462 4.812 4.350 0.000 0.000 0.297 76 T C -0.682 173.678 174.700 -0.567 0.000 0.981 76 T CA -0.026 61.911 62.100 -0.272 0.000 0.956 76 T CB -0.127 68.687 68.868 -0.090 0.000 0.936 76 T HN 0.418 nan 8.240 nan 0.000 0.463 77 Y N 2.266 122.435 120.300 -0.218 0.000 2.383 77 Y HA 0.550 5.100 4.550 0.000 0.000 0.344 77 Y C 0.622 176.384 175.900 -0.230 0.000 0.986 77 Y CA -0.750 57.213 58.100 -0.230 0.000 1.175 77 Y CB 0.661 39.050 38.460 -0.118 0.000 1.152 77 Y HN 0.746 nan 8.280 nan 0.000 0.511 78 A N 2.426 125.104 122.820 -0.238 0.000 2.350 78 A HA 0.991 5.311 4.320 0.000 0.000 0.318 78 A C -0.966 176.643 177.584 0.041 0.000 1.132 78 A CA -0.415 51.547 52.037 -0.124 0.000 0.811 78 A CB 1.238 20.080 19.000 -0.262 0.000 1.313 78 A HN 0.788 nan 8.150 nan 0.000 0.454 79 A N -0.094 122.815 122.820 0.148 0.000 2.572 79 A HA 0.647 4.967 4.320 0.000 0.000 0.295 79 A C -1.318 176.427 177.584 0.268 0.000 1.072 79 A CA -0.518 51.657 52.037 0.230 0.000 0.691 79 A CB 0.975 20.236 19.000 0.436 0.000 1.291 79 A HN 1.329 nan 8.150 nan 0.000 0.404 80 L N 1.407 122.773 121.223 0.239 0.000 2.367 80 L HA 0.533 4.873 4.340 0.000 0.000 0.275 80 L C -0.628 176.466 176.870 0.374 0.000 1.129 80 L CA 0.406 55.405 54.840 0.265 0.000 0.839 80 L CB 1.185 43.297 42.059 0.088 0.000 1.133 80 L HN 0.415 nan 8.230 nan 0.000 0.453 81 V N 7.853 128.003 119.914 0.394 0.000 2.376 81 V HA 0.357 4.477 4.120 0.000 0.000 0.287 81 V C -1.545 174.726 176.094 0.295 0.000 1.015 81 V CA -0.785 61.705 62.300 0.316 0.000 0.834 81 V CB 1.473 33.400 31.823 0.173 0.000 1.001 81 V HN 0.757 nan 8.190 nan 0.000 0.428 82 P HA -0.039 nan 4.420 nan 0.000 0.220 82 P C 0.033 177.303 177.300 -0.051 0.000 1.152 82 P CA 1.067 64.229 63.100 0.104 0.000 0.812 82 P CB 0.579 32.414 31.700 0.224 0.000 0.792 83 N N -2.688 116.020 118.700 0.013 0.000 3.356 83 N HA 0.058 4.798 4.740 0.000 0.000 0.246 83 N C 0.342 175.847 175.510 -0.008 0.000 1.480 83 N CA -0.654 52.382 53.050 -0.022 0.000 0.877 83 N CB 0.360 38.834 38.487 -0.021 0.000 1.431 83 N HN -0.333 nan 8.380 nan 0.000 0.500 84 Q N 0.365 120.149 119.800 -0.026 0.000 2.096 84 Q HA -0.189 4.151 4.340 0.000 0.000 0.208 84 Q C 1.672 177.661 176.000 -0.018 0.000 0.993 84 Q CA 2.572 58.358 55.803 -0.029 0.000 0.862 84 Q CB -0.226 28.492 28.738 -0.033 0.000 0.915 84 Q HN 0.431 nan 8.270 nan 0.000 0.416 85 R N -0.451 120.051 120.500 0.004 0.000 2.105 85 R HA -0.120 4.220 4.340 0.000 0.000 0.239 85 R C 2.295 178.602 176.300 0.013 0.000 1.135 85 R CA 1.444 57.553 56.100 0.016 0.000 0.967 85 R CB -0.793 29.536 30.300 0.048 0.000 0.861 85 R HN 0.404 nan 8.270 nan 0.000 0.442 86 G N 0.506 109.327 108.800 0.034 0.000 2.394 86 G HA2 -0.200 3.760 3.960 0.000 0.000 0.215 86 G HA3 -0.200 3.760 3.960 0.000 0.000 0.215 86 G C 1.292 176.142 174.900 -0.084 0.000 1.165 86 G CA 0.244 45.373 45.100 0.049 0.000 0.784 86 G HN 0.205 nan 8.290 nan 0.000 0.535 87 L N 0.831 122.015 121.223 -0.065 0.000 2.127 87 L HA -0.017 4.323 4.340 0.000 0.000 0.211 87 L C 2.509 179.282 176.870 -0.161 0.000 1.089 87 L CA 2.271 57.046 54.840 -0.109 0.000 0.757 87 L CB -0.474 41.548 42.059 -0.061 0.000 0.899 87 L HN 0.289 nan 8.230 nan 0.000 0.434 88 E N 0.092 120.219 120.200 -0.122 0.000 2.017 88 E HA -0.225 4.125 4.350 0.000 0.000 0.193 88 E C 1.981 178.473 176.600 -0.179 0.000 0.997 88 E CA 2.127 58.459 56.400 -0.114 0.000 0.804 88 E CB -0.339 29.322 29.700 -0.065 0.000 0.757 88 E HN 0.681 nan 8.360 nan 0.000 0.448 89 N N -0.281 118.286 118.700 -0.222 0.000 2.104 89 N HA -0.190 4.550 4.740 0.000 0.000 0.190 89 N C 1.798 176.905 175.510 -0.670 0.000 1.024 89 N CA 0.869 53.739 53.050 -0.300 0.000 0.853 89 N CB -0.234 38.166 38.487 -0.145 0.000 1.008 89 N HN 0.223 nan 8.380 nan 0.000 0.424 90 A N 1.135 123.316 122.820 -1.064 0.000 1.940 90 A HA -0.120 4.200 4.320 0.000 0.000 0.219 90 A C 2.061 179.390 177.584 -0.424 0.000 1.176 90 A CA 1.138 52.495 52.037 -1.132 0.000 0.631 90 A CB -0.541 18.029 19.000 -0.716 0.000 0.814 90 A HN 0.106 nan 8.150 nan 0.000 0.446 91 L N -0.224 120.829 121.223 -0.282 0.000 2.083 91 L HA -0.159 4.182 4.340 0.000 0.000 0.209 91 L C 2.423 179.226 176.870 -0.111 0.000 1.083 91 L CA 2.310 57.062 54.840 -0.146 0.000 0.752 91 L CB -0.709 41.283 42.059 -0.110 0.000 0.899 91 L HN 0.675 nan 8.230 nan 0.000 0.433 92 E N -0.965 119.160 120.200 -0.125 0.000 2.208 92 E HA -0.128 4.222 4.350 0.000 0.000 0.193 92 E C 2.157 178.735 176.600 -0.037 0.000 0.988 92 E CA 0.849 57.209 56.400 -0.066 0.000 0.828 92 E CB -0.226 29.444 29.700 -0.050 0.000 0.763 92 E HN 0.446 nan 8.360 nan 0.000 0.478 93 G N -0.130 108.642 108.800 -0.046 0.000 2.484 93 G HA2 -0.030 3.930 3.960 0.000 0.000 0.218 93 G HA3 -0.030 3.930 3.960 0.000 0.000 0.218 93 G C 1.186 176.101 174.900 0.026 0.000 1.130 93 G CA 0.503 45.638 45.100 0.059 0.000 0.784 93 G HN 0.558 nan 8.290 nan 0.000 0.543 94 G N -0.780 108.012 108.800 -0.013 0.000 2.159 94 G HA2 -0.234 3.726 3.960 0.000 0.000 0.227 94 G HA3 -0.234 3.726 3.960 0.000 0.000 0.227 94 G C 0.265 175.168 174.900 0.006 0.000 0.986 94 G CA -0.083 45.009 45.100 -0.014 0.000 0.651 94 G HN 0.355 nan 8.290 nan 0.000 0.523 95 I N 1.940 122.526 120.570 0.027 0.000 2.826 95 I HA 0.032 4.202 4.170 0.000 0.000 0.295 95 I C 1.605 177.746 176.117 0.039 0.000 1.213 95 I CA 0.304 61.643 61.300 0.063 0.000 1.436 95 I CB 0.432 38.489 38.000 0.095 0.000 1.348 95 I HN 0.198 nan 8.210 nan 0.000 0.570 96 N N 4.335 123.068 118.700 0.054 0.000 2.207 96 N HA -0.067 4.673 4.740 0.000 0.000 0.182 96 N C 0.482 176.009 175.510 0.029 0.000 1.020 96 N CA 0.737 53.810 53.050 0.038 0.000 0.858 96 N CB 0.112 38.627 38.487 0.046 0.000 0.991 96 N HN 0.713 nan 8.380 nan 0.000 0.427 97 E N -0.029 120.185 120.200 0.023 0.000 2.248 97 E HA 0.589 4.939 4.350 0.000 0.000 0.267 97 E C -1.613 175.030 176.600 0.072 0.000 0.877 97 E CA -0.748 55.680 56.400 0.047 0.000 0.759 97 E CB 1.920 31.665 29.700 0.075 0.000 1.182 97 E HN 0.114 nan 8.360 nan 0.000 0.418 98 A N 3.122 125.991 122.820 0.082 0.000 2.305 98 A HA 0.520 4.840 4.320 0.000 0.000 0.322 98 A C -0.831 176.839 177.584 0.143 0.000 1.187 98 A CA -0.679 51.424 52.037 0.110 0.000 0.825 98 A CB 0.573 19.616 19.000 0.072 0.000 1.164 98 A HN 0.720 nan 8.150 nan 0.000 0.498 99 C N 3.424 122.850 119.300 0.211 0.000 2.291 99 C HA 0.564 5.024 4.460 0.000 0.000 0.322 99 C C 0.774 175.968 174.990 0.339 0.000 1.205 99 C CA -0.891 58.283 59.018 0.260 0.000 1.495 99 C CB -0.773 27.186 27.740 0.365 0.000 2.127 99 C HN 0.782 nan 8.230 nan 0.000 0.452 100 V N 1.605 121.661 119.914 0.237 0.000 3.385 100 V HA 0.871 4.991 4.120 0.000 0.000 0.301 100 V C -0.307 176.002 176.094 0.358 0.000 1.082 100 V CA -0.140 62.281 62.300 0.202 0.000 1.085 100 V CB 0.984 32.828 31.823 0.035 0.000 1.152 100 V HN 0.831 nan 8.190 nan 0.000 0.465 104 A N 2.382 125.228 122.820 0.044 0.000 1.929 104 A HA 0.287 4.607 4.320 0.000 0.000 0.216 104 A C 1.364 178.961 177.584 0.023 0.000 1.176 104 A CA 1.404 53.441 52.037 0.000 0.000 0.628 104 A CB -0.705 18.266 19.000 -0.049 0.000 0.816 104 A HN 1.444 nan 8.150 nan 0.000 0.444 105 S N -0.478 115.254 115.700 0.053 0.000 2.528 105 S HA 0.206 4.676 4.470 0.000 0.000 0.277 105 S C 0.824 175.486 174.600 0.104 0.000 1.297 105 S CA 0.163 58.409 58.200 0.077 0.000 1.052 105 S CB 1.172 64.430 63.200 0.096 0.000 0.917 105 S HN 0.417 nan 8.310 nan 0.000 0.492 106 E N 3.612 123.856 120.200 0.073 0.000 2.031 106 E HA -0.089 4.262 4.350 0.000 0.000 0.193 106 E C 1.807 178.450 176.600 0.072 0.000 0.994 106 E CA 2.306 58.740 56.400 0.057 0.000 0.800 106 E CB -0.612 29.109 29.700 0.036 0.000 0.752 106 E HN 0.857 nan 8.360 nan 0.000 0.447 107 T N -0.625 113.987 114.554 0.097 0.000 2.684 107 T HA -0.222 4.128 4.350 0.000 0.000 0.267 107 T C 1.618 176.430 174.700 0.188 0.000 1.036 107 T CA 1.759 63.918 62.100 0.097 0.000 1.148 107 T CB -0.641 68.299 68.868 0.120 0.000 0.863 107 T HN 0.355 nan 8.240 nan 0.000 0.436 108 H N 1.362 120.564 119.070 0.220 0.000 2.353 108 H HA 0.036 4.592 4.556 0.000 0.000 0.300 108 H C 2.322 177.733 175.328 0.138 0.000 1.090 108 H CA 1.789 57.991 56.048 0.258 0.000 1.327 108 H CB -0.461 29.369 29.762 0.114 0.000 1.383 108 H HN 0.338 nan 8.280 nan 0.000 0.508 109 N N -0.011 118.723 118.700 0.057 0.000 2.039 109 N HA -0.216 4.524 4.740 0.000 0.000 0.193 109 N C 2.198 177.670 175.510 -0.063 0.000 1.044 109 N CA 1.206 54.238 53.050 -0.030 0.000 0.847 109 N CB -0.120 38.381 38.487 0.024 0.000 1.030 109 N HN 0.311 nan 8.380 nan 0.000 0.422 110 R N 1.322 121.805 120.500 -0.029 0.000 2.159 110 R HA -0.066 4.275 4.340 0.000 0.000 0.237 110 R C 0.878 177.139 176.300 -0.065 0.000 1.131 110 R CA 1.286 57.359 56.100 -0.045 0.000 0.982 110 R CB 0.019 30.301 30.300 -0.031 0.000 0.868 110 R HN 0.006 nan 8.270 nan 0.000 0.453 111 K N -0.376 119.985 120.400 -0.065 0.000 3.016 111 K HA 0.152 4.472 4.320 0.000 0.000 0.226 111 K C -0.531 176.028 176.600 -0.067 0.000 1.245 111 K CA -0.058 56.191 56.287 -0.063 0.000 1.174 111 K CB -0.073 32.358 32.500 -0.114 0.000 1.572 111 K HN 0.262 nan 8.250 nan 0.000 0.462 112 N N -0.424 118.200 118.700 -0.127 0.000 2.378 112 N HA 0.013 4.753 4.740 0.000 0.000 0.317 112 N C 0.132 175.533 175.510 -0.182 0.000 0.705 112 N CA 0.087 53.040 53.050 -0.162 0.000 0.671 112 N CB 0.302 38.601 38.487 -0.314 0.000 2.307 112 N HN 0.137 nan 8.380 nan 0.000 1.211 113 I N 1.462 121.933 120.570 -0.165 0.000 4.225 113 I HA 0.305 4.475 4.170 0.000 0.000 0.327 113 I C -0.408 175.601 176.117 -0.179 0.000 1.422 113 I CA 0.219 61.405 61.300 -0.191 0.000 1.150 113 I CB 0.199 38.141 38.000 -0.096 0.000 1.192 113 I HN 0.135 nan 8.210 nan 0.000 0.440 114 N N 3.077 121.692 118.700 -0.141 0.000 2.607 114 N HA -0.226 4.514 4.740 0.000 0.000 0.285 114 N C -0.930 174.535 175.510 -0.074 0.000 1.151 114 N CA 1.045 54.038 53.050 -0.095 0.000 0.749 114 N CB -0.467 37.967 38.487 -0.088 0.000 0.923 114 N HN 0.498 nan 8.380 nan 0.000 0.552 115 K N 0.073 120.436 120.400 -0.061 0.000 2.600 115 K HA 0.109 4.429 4.320 0.000 0.000 0.262 115 K C -0.392 176.190 176.600 -0.031 0.000 0.935 115 K CA -0.575 55.685 56.287 -0.045 0.000 0.866 115 K CB 1.006 33.474 32.500 -0.054 0.000 1.354 115 K HN 0.339 nan 8.250 nan 0.000 0.419 116 S N -0.055 115.633 115.700 -0.020 0.000 2.584 116 S HA -0.001 4.469 4.470 0.000 0.000 0.270 116 S C 1.512 176.112 174.600 0.000 0.000 1.346 116 S CA 0.512 58.708 58.200 -0.008 0.000 1.018 116 S CB 0.920 64.117 63.200 -0.006 0.000 0.899 116 S HN 0.753 nan 8.310 nan 0.000 0.542 117 T N -0.143 114.416 114.554 0.009 0.000 2.699 117 T HA -0.229 4.121 4.350 0.000 0.000 0.268 117 T C 2.057 176.775 174.700 0.029 0.000 1.036 117 T CA 1.825 63.935 62.100 0.016 0.000 1.147 117 T CB -1.496 67.383 68.868 0.018 0.000 0.862 117 T HN 0.939 nan 8.240 nan 0.000 0.446 118 S N 2.018 117.736 115.700 0.030 0.000 2.348 118 S HA -0.163 4.307 4.470 0.000 0.000 0.221 118 S C 2.016 176.654 174.600 0.063 0.000 1.033 118 S CA 1.202 59.431 58.200 0.049 0.000 1.010 118 S CB -0.686 62.530 63.200 0.028 0.000 0.891 118 S HN 0.695 nan 8.310 nan 0.000 0.442 119 E N 1.389 121.605 120.200 0.027 0.000 2.038 119 E HA -0.108 4.242 4.350 0.000 0.000 0.195 119 E C 2.428 179.058 176.600 0.051 0.000 1.000 119 E CA 1.516 57.931 56.400 0.025 0.000 0.803 119 E CB -0.350 29.345 29.700 -0.009 0.000 0.750 119 E HN 0.555 nan 8.360 nan 0.000 0.448 120 S N 0.944 116.654 115.700 0.017 0.000 2.356 120 S HA -0.162 4.308 4.470 0.000 0.000 0.223 120 S C 1.942 176.562 174.600 0.035 0.000 1.032 120 S CA 0.783 58.975 58.200 -0.012 0.000 1.005 120 S CB -0.295 62.880 63.200 -0.043 0.000 0.867 120 S HN 0.135 nan 8.310 nan 0.000 0.449 121 L N 1.846 123.125 121.223 0.092 0.000 2.013 121 L HA -0.204 4.136 4.340 0.000 0.000 0.212 121 L C 2.260 179.247 176.870 0.195 0.000 1.073 121 L CA 2.019 56.982 54.840 0.205 0.000 0.753 121 L CB -0.767 41.422 42.059 0.216 0.000 0.890 121 L HN 0.463 nan 8.230 nan 0.000 0.432 122 H N -0.720 118.367 119.070 0.029 0.000 2.387 122 H HA -0.139 4.417 4.556 0.000 0.000 0.299 122 H C 2.143 177.397 175.328 -0.123 0.000 1.090 122 H CA 1.978 57.988 56.048 -0.063 0.000 1.332 122 H CB 0.306 30.043 29.762 -0.043 0.000 1.386 122 H HN 0.294 nan 8.280 nan 0.000 0.516 123 I N 1.231 121.777 120.570 -0.041 0.000 2.090 123 I HA -0.285 3.886 4.170 0.000 0.000 0.236 123 I C 2.914 178.926 176.117 -0.175 0.000 1.064 123 I CA 0.800 62.035 61.300 -0.108 0.000 1.324 123 I CB -1.383 36.571 38.000 -0.077 0.000 1.044 123 I HN 0.271 nan 8.210 nan 0.000 0.399 124 L N 0.564 121.716 121.223 -0.118 0.000 2.043 124 L HA -0.275 4.066 4.340 0.000 0.000 0.212 124 L C 2.660 179.415 176.870 -0.191 0.000 1.075 124 L CA 1.672 56.462 54.840 -0.084 0.000 0.752 124 L CB -0.890 41.197 42.059 0.047 0.000 0.891 124 L HN 0.339 nan 8.230 nan 0.000 0.432 125 K N -0.071 120.043 120.400 -0.476 0.000 2.000 125 K HA -0.268 4.052 4.320 0.000 0.000 0.218 125 K C 2.253 178.491 176.600 -0.605 0.000 1.053 125 K CA 1.901 57.499 56.287 -1.148 0.000 0.946 125 K CB -0.024 31.625 32.500 -1.418 0.000 0.723 125 K HN 0.243 nan 8.250 nan 0.000 0.446 126 Q N 0.128 119.639 119.800 -0.481 0.000 2.187 126 Q HA -0.052 4.289 4.340 0.000 0.000 0.199 126 Q C 2.252 178.130 176.000 -0.203 0.000 0.957 126 Q CA 0.918 56.529 55.803 -0.319 0.000 0.857 126 Q CB -0.128 28.426 28.738 -0.307 0.000 0.929 126 Q HN 0.233 nan 8.270 nan 0.000 0.453 127 V N 2.059 121.865 119.914 -0.180 0.000 2.490 127 V HA -0.258 3.862 4.120 0.000 0.000 0.250 127 V C 2.120 178.165 176.094 -0.082 0.000 1.061 127 V CA 1.925 64.160 62.300 -0.110 0.000 1.064 127 V CB -0.692 31.075 31.823 -0.093 0.000 0.670 127 V HN 0.390 nan 8.190 nan 0.000 0.461 128 N N 0.676 119.320 118.700 -0.092 0.000 2.207 128 N HA -0.160 4.580 4.740 0.000 0.000 0.182 128 N C 1.809 177.288 175.510 -0.051 0.000 1.020 128 N CA 1.466 54.490 53.050 -0.044 0.000 0.858 128 N CB -0.380 38.106 38.487 -0.002 0.000 0.991 128 N HN 0.417 nan 8.380 nan 0.000 0.427 129 N N 0.472 119.116 118.700 -0.095 0.000 2.069 129 N HA -0.168 4.572 4.740 0.000 0.000 0.191 129 N C 0.447 175.921 175.510 -0.059 0.000 1.031 129 N CA 1.561 54.563 53.050 -0.080 0.000 0.852 129 N CB -0.273 38.141 38.487 -0.122 0.000 1.018 129 N HN 0.308 nan 8.380 nan 0.000 0.423 130 D N 0.565 120.924 120.400 -0.068 0.000 2.178 130 D HA -0.036 4.604 4.640 0.000 0.000 0.202 130 D C 1.845 178.121 176.300 -0.040 0.000 0.974 130 D CA 0.887 54.855 54.000 -0.053 0.000 0.841 130 D CB -0.396 40.370 40.800 -0.058 0.000 0.953 130 D HN 0.378 nan 8.370 nan 0.000 0.478 131 A N 1.182 123.981 122.820 -0.036 0.000 1.845 131 A HA -0.240 4.080 4.320 0.000 0.000 0.215 131 A C 2.141 179.717 177.584 -0.014 0.000 1.195 131 A CA 1.489 53.512 52.037 -0.023 0.000 0.616 131 A CB -0.709 18.285 19.000 -0.011 0.000 0.832 131 A HN 0.193 nan 8.150 nan 0.000 0.443 132 Q N -0.670 119.125 119.800 -0.009 0.000 2.084 132 Q HA -0.200 4.140 4.340 0.000 0.000 0.202 132 Q C 2.109 178.106 176.000 -0.006 0.000 0.978 132 Q CA 1.626 57.428 55.803 -0.001 0.000 0.844 132 Q CB -0.255 28.486 28.738 0.005 0.000 0.898 132 Q HN 0.687 nan 8.270 nan 0.000 0.426 133 K N 0.479 120.871 120.400 -0.014 0.000 2.360 133 K HA -0.101 4.219 4.320 0.000 0.000 0.201 133 K C 1.252 177.843 176.600 -0.015 0.000 1.046 133 K CA 0.987 57.265 56.287 -0.016 0.000 0.940 133 K CB 0.030 32.516 32.500 -0.023 0.000 0.748 133 K HN 0.149 nan 8.250 nan 0.000 0.465 134 A N 0.921 123.731 122.820 -0.017 0.000 2.379 134 A HA 0.105 4.425 4.320 0.000 0.000 0.236 134 A C -0.361 177.216 177.584 -0.012 0.000 1.272 134 A CA -0.225 51.801 52.037 -0.018 0.000 0.886 134 A CB -0.017 18.967 19.000 -0.026 0.000 0.962 134 A HN 0.491 nan 8.150 nan 0.000 0.504 135 N N -1.267 117.430 118.700 -0.006 0.000 2.756 135 N HA -0.142 4.598 4.740 0.000 0.000 0.248 135 N C -0.955 174.557 175.510 0.003 0.000 1.062 135 N CA 0.704 53.755 53.050 0.000 0.000 0.696 135 N CB -1.253 37.234 38.487 -0.001 0.000 0.946 135 N HN 0.393 nan 8.380 nan 0.000 0.548 136 L N 0.888 122.114 121.223 0.005 0.000 2.385 136 L HA 0.408 4.748 4.340 0.000 0.000 0.273 136 L C 0.544 177.427 176.870 0.020 0.000 0.990 136 L CA -0.390 54.457 54.840 0.011 0.000 0.821 136 L CB 1.784 43.845 42.059 0.003 0.000 1.279 136 L HN 0.241 nan 8.230 nan 0.000 0.412 137 T N -0.163 114.410 114.554 0.031 0.000 2.884 137 T HA 0.543 4.893 4.350 0.000 0.000 0.298 137 T C 0.262 174.990 174.700 0.047 0.000 0.998 137 T CA -0.361 61.763 62.100 0.040 0.000 1.124 137 T CB 0.622 69.521 68.868 0.051 0.000 0.931 137 T HN 0.721 nan 8.240 nan 0.000 0.531 138 T N 0.508 115.087 114.554 0.041 0.000 2.918 138 T HA 0.686 5.037 4.350 0.000 0.000 0.286 138 T C -0.528 174.186 174.700 0.023 0.000 1.026 138 T CA -1.201 60.923 62.100 0.040 0.000 1.031 138 T CB 1.854 70.740 68.868 0.030 0.000 1.046 138 T HN 0.892 nan 8.240 nan 0.000 0.479 139 R N 0.485 120.997 120.500 0.020 0.000 2.584 139 R HA 0.657 4.997 4.340 0.000 0.000 0.276 139 R C -1.647 174.621 176.300 -0.052 0.000 1.046 139 R CA -0.765 55.308 56.100 -0.046 0.000 0.906 139 R CB 1.998 32.275 30.300 -0.038 0.000 1.215 139 R HN 0.979 nan 8.270 nan 0.000 0.449 140 A N 3.078 125.810 122.820 -0.147 0.000 2.324 140 A HA 0.528 4.849 4.320 0.000 0.000 0.330 140 A C -1.733 175.772 177.584 -0.131 0.000 1.165 140 A CA -0.417 51.560 52.037 -0.099 0.000 0.813 140 A CB 0.827 19.718 19.000 -0.182 0.000 1.197 140 A HN 0.661 nan 8.150 nan 0.000 0.484 141 Y N 2.075 122.394 120.300 0.031 0.000 2.712 141 Y HA 0.352 4.902 4.550 0.000 0.000 0.328 141 Y C -0.178 175.749 175.900 0.045 0.000 0.995 141 Y CA -0.418 57.716 58.100 0.056 0.000 1.283 141 Y CB 1.239 39.789 38.460 0.150 0.000 1.092 141 Y HN 0.621 nan 8.280 nan 0.000 0.519 142 L N 4.503 125.791 121.223 0.108 0.000 2.278 142 L HA 0.378 4.718 4.340 0.000 0.000 0.287 142 L C 0.229 177.136 176.870 0.061 0.000 1.072 142 L CA -0.119 54.745 54.840 0.040 0.000 0.819 142 L CB 0.362 42.367 42.059 -0.089 0.000 1.176 142 L HN 0.614 nan 8.230 nan 0.000 0.435 143 S N 1.612 117.362 115.700 0.083 0.000 2.745 143 S HA 0.295 4.765 4.470 0.000 0.000 0.292 143 S C 0.537 175.116 174.600 -0.034 0.000 1.133 143 S CA 0.045 58.267 58.200 0.036 0.000 0.998 143 S CB 1.654 64.906 63.200 0.087 0.000 1.087 143 S HN 0.733 nan 8.310 nan 0.000 0.551 144 T N -0.271 114.211 114.554 -0.121 0.000 3.996 144 T HA -0.174 4.177 4.350 0.000 0.000 0.348 144 T C 0.690 175.310 174.700 -0.133 0.000 0.757 144 T CA 1.135 63.129 62.100 -0.177 0.000 1.898 144 T CB -2.202 66.502 68.868 -0.274 0.000 1.861 144 T HN 1.689 nan 8.240 nan 0.000 0.821 145 V N -2.389 117.420 119.914 -0.174 0.000 3.129 145 V HA 0.340 4.460 4.120 0.000 0.000 0.259 145 V C 1.358 177.187 176.094 -0.441 0.000 1.116 145 V CA 1.032 63.135 62.300 -0.329 0.000 1.127 145 V CB -0.451 31.081 31.823 -0.484 0.000 0.742 145 V HN 0.509 nan 8.190 nan 0.000 0.474 146 F N 2.279 122.214 119.950 -0.025 0.000 2.850 146 F HA 0.786 5.313 4.527 0.000 0.000 0.306 146 F C 1.053 176.841 175.800 -0.020 0.000 1.162 146 F CA -0.110 57.894 58.000 0.006 0.000 1.327 146 F CB 0.456 39.488 39.000 0.055 0.000 0.953 146 F HN 0.458 nan 8.300 nan 0.000 0.507 147 G N -0.337 108.495 108.800 0.054 0.000 2.528 147 G HA2 0.079 4.039 3.960 0.000 0.000 0.681 147 G HA3 0.079 4.039 3.960 0.000 0.000 0.681 147 G C -1.729 173.115 174.900 -0.094 0.000 1.340 147 G CA -1.275 43.828 45.100 0.005 0.000 0.855 147 G HN 0.233 nan 8.290 nan 0.000 0.649 148 C N 4.132 123.360 119.300 -0.121 0.000 2.435 148 C HA 0.883 5.343 4.460 0.000 0.000 0.333 148 C C -0.664 174.132 174.990 -0.322 0.000 1.202 148 C CA -1.520 57.361 59.018 -0.229 0.000 1.830 148 C CB 1.617 29.295 27.740 -0.103 0.000 2.326 148 C HN 0.685 nan 8.230 nan 0.000 0.507 149 P HA -0.044 nan 4.420 nan 0.000 0.226 149 P C 0.439 177.464 177.300 -0.458 0.000 1.153 149 P CA 1.563 64.091 63.100 -0.952 0.000 0.777 149 P CB 0.128 30.820 31.700 -1.681 0.000 0.794 150 Y N 0.379 120.625 120.300 -0.092 0.000 2.447 150 Y HA 0.193 4.743 4.550 0.000 0.000 0.286 150 Y C 2.472 178.380 175.900 0.013 0.000 1.153 150 Y CA -0.060 58.044 58.100 0.007 0.000 1.241 150 Y CB -0.365 38.117 38.460 0.036 0.000 1.284 150 Y HN -0.160 nan 8.280 nan 0.000 0.520 151 E N 0.569 120.870 120.200 0.168 0.000 2.502 151 E HA -0.069 4.281 4.350 0.000 0.000 0.194 151 E C 0.716 177.349 176.600 0.054 0.000 1.062 151 E CA 0.401 56.860 56.400 0.098 0.000 0.867 151 E CB 0.194 29.942 29.700 0.080 0.000 0.888 151 E HN 0.163 nan 8.360 nan 0.000 0.510 152 K N 0.668 121.085 120.400 0.027 0.000 11.017 152 K HA -0.235 4.085 4.320 0.000 0.000 0.514 152 K C 0.049 176.656 176.600 0.012 0.000 0.416 152 K CA 2.166 58.463 56.287 0.016 0.000 1.853 152 K CB -1.081 31.447 32.500 0.046 0.000 0.797 152 K HN 0.207 nan 8.250 nan 0.000 1.242 153 D N 0.119 120.535 120.400 0.026 0.000 2.304 153 D HA 0.359 4.999 4.640 0.000 0.000 0.247 153 D C -0.909 175.402 176.300 0.017 0.000 1.089 153 D CA 0.090 54.106 54.000 0.026 0.000 0.910 153 D CB 0.937 41.756 40.800 0.032 0.000 1.199 153 D HN 0.083 nan 8.370 nan 0.000 0.426 154 V N 5.244 125.165 119.914 0.012 0.000 2.482 154 V HA 0.270 4.390 4.120 0.000 0.000 0.295 154 V C -1.974 174.118 176.094 -0.003 0.000 1.026 154 V CA -1.311 60.987 62.300 -0.003 0.000 0.856 154 V CB 1.669 33.475 31.823 -0.028 0.000 1.001 154 V HN 0.534 nan 8.190 nan 0.000 0.424 155 P HA 0.160 nan 4.420 nan 0.000 0.268 155 P C 0.895 178.190 177.300 -0.007 0.000 1.205 155 P CA -0.193 62.909 63.100 0.004 0.000 0.771 155 P CB 1.429 33.134 31.700 0.008 0.000 0.858 156 I N 2.216 122.787 120.570 0.001 0.000 2.394 156 I HA -0.184 3.986 4.170 0.000 0.000 0.251 156 I C 1.619 177.739 176.117 0.005 0.000 1.136 156 I CA 1.480 62.778 61.300 -0.003 0.000 1.425 156 I CB -0.924 37.085 38.000 0.015 0.000 1.079 156 I HN 0.352 nan 8.210 nan 0.000 0.425 157 E N 0.033 120.240 120.200 0.012 0.000 2.160 157 E HA -0.285 4.065 4.350 0.000 0.000 0.195 157 E C 1.981 178.590 176.600 0.014 0.000 0.991 157 E CA 1.043 57.454 56.400 0.018 0.000 0.810 157 E CB -0.220 29.489 29.700 0.015 0.000 0.742 157 E HN 0.388 nan 8.360 nan 0.000 0.466 158 Q N 0.392 120.193 119.800 0.001 0.000 2.020 158 Q HA -0.109 4.231 4.340 0.000 0.000 0.202 158 Q C 2.110 178.097 176.000 -0.021 0.000 0.982 158 Q CA 1.428 57.226 55.803 -0.008 0.000 0.838 158 Q CB -0.323 28.407 28.738 -0.013 0.000 0.899 158 Q HN 0.225 nan 8.270 nan 0.000 0.423 159 V N 0.799 120.689 119.914 -0.040 0.000 2.255 159 V HA -0.286 3.834 4.120 0.000 0.000 0.247 159 V C 2.264 178.338 176.094 -0.034 0.000 1.051 159 V CA 1.709 63.966 62.300 -0.071 0.000 1.018 159 V CB -0.766 30.992 31.823 -0.108 0.000 0.641 159 V HN 0.375 nan 8.190 nan 0.000 0.445 160 I N -0.042 120.553 120.570 0.041 0.000 2.127 160 I HA -0.265 3.905 4.170 0.000 0.000 0.241 160 I C 2.583 178.785 176.117 0.141 0.000 1.075 160 I CA 1.951 63.349 61.300 0.164 0.000 1.334 160 I CB -1.327 36.765 38.000 0.153 0.000 1.040 160 I HN 0.345 nan 8.210 nan 0.000 0.405 161 R N 1.089 121.628 120.500 0.065 0.000 2.132 161 R HA -0.211 4.129 4.340 0.000 0.000 0.233 161 R C 2.521 178.821 176.300 0.001 0.000 1.125 161 R CA 1.916 58.039 56.100 0.038 0.000 0.914 161 R CB -0.444 29.865 30.300 0.016 0.000 0.845 161 R HN 0.270 nan 8.270 nan 0.000 0.431 162 L N 0.147 121.345 121.223 -0.040 0.000 1.990 162 L HA -0.227 4.113 4.340 0.000 0.000 0.213 162 L C 2.627 179.393 176.870 -0.174 0.000 1.072 162 L CA 1.743 56.522 54.840 -0.102 0.000 0.755 162 L CB -0.543 41.459 42.059 -0.095 0.000 0.889 162 L HN 0.300 nan 8.230 nan 0.000 0.432 163 S N -0.544 115.046 115.700 -0.183 0.000 2.374 163 S HA -0.229 4.241 4.470 0.000 0.000 0.227 163 S C 1.836 176.331 174.600 -0.175 0.000 1.037 163 S CA 1.462 59.457 58.200 -0.342 0.000 1.024 163 S CB -0.298 62.582 63.200 -0.534 0.000 0.861 163 S HN 0.443 nan 8.310 nan 0.000 0.456 164 E N 1.000 121.266 120.200 0.109 0.000 2.077 164 E HA -0.114 4.236 4.350 0.000 0.000 0.193 164 E C 2.464 179.072 176.600 0.014 0.000 0.989 164 E CA 1.029 57.601 56.400 0.286 0.000 0.800 164 E CB -0.279 29.568 29.700 0.244 0.000 0.746 164 E HN 0.520 nan 8.360 nan 0.000 0.452 165 A N 1.741 124.459 122.820 -0.170 0.000 1.845 165 A HA -0.184 4.136 4.320 0.000 0.000 0.215 165 A C 2.176 179.221 177.584 -0.899 0.000 1.195 165 A CA 1.040 52.794 52.037 -0.472 0.000 0.616 165 A CB -0.638 18.101 19.000 -0.435 0.000 0.832 165 A HN 0.125 nan 8.150 nan 0.000 0.443 166 L N -1.528 119.263 121.223 -0.719 0.000 2.021 166 L HA -0.209 4.131 4.340 0.000 0.000 0.215 166 L C 2.493 179.071 176.870 -0.487 0.000 1.074 166 L CA 1.969 56.397 54.840 -0.686 0.000 0.760 166 L CB -1.835 39.892 42.059 -0.554 0.000 0.889 166 L HN 0.424 nan 8.230 nan 0.000 0.433 167 F N 0.220 120.013 119.950 -0.262 0.000 2.234 167 F HA -0.153 4.375 4.527 0.000 0.000 0.299 167 F C 2.644 178.409 175.800 -0.059 0.000 1.087 167 F CA 1.172 59.104 58.000 -0.113 0.000 1.340 167 F CB -0.413 38.571 39.000 -0.026 0.000 1.031 167 F HN 0.267 nan 8.300 nan 0.000 0.500 168 E N -0.014 120.224 120.200 0.062 0.000 2.153 168 E HA -0.210 4.140 4.350 0.000 0.000 0.194 168 E C 2.226 178.950 176.600 0.207 0.000 0.988 168 E CA 1.063 57.515 56.400 0.086 0.000 0.811 168 E CB -0.323 29.392 29.700 0.025 0.000 0.746 168 E HN 0.468 nan 8.360 nan 0.000 0.466 169 F N -0.541 119.431 119.950 0.036 0.000 2.234 169 F HA -0.009 4.518 4.527 0.000 0.000 0.299 169 F C 1.799 177.605 175.800 0.010 0.000 1.087 169 F CA 0.412 58.413 58.000 0.001 0.000 1.340 169 F CB 0.319 39.297 39.000 -0.037 0.000 1.031 169 F HN 0.314 nan 8.300 nan 0.000 0.500 170 G N 0.932 109.861 108.800 0.214 0.000 2.198 170 G HA2 -0.192 3.768 3.960 0.000 0.000 0.156 170 G HA3 -0.192 3.768 3.960 0.000 0.000 0.156 170 G C 0.279 175.246 174.900 0.112 0.000 1.012 170 G CA -0.095 45.091 45.100 0.145 0.000 0.692 170 G HN 0.336 nan 8.290 nan 0.000 0.492 171 I N -0.880 119.739 120.570 0.082 0.000 3.161 171 I HA 0.537 4.707 4.170 0.000 0.000 0.284 171 I C 1.228 177.379 176.117 0.057 0.000 1.252 171 I CA 0.522 61.827 61.300 0.009 0.000 1.374 171 I CB 0.647 38.561 38.000 -0.142 0.000 1.359 171 I HN -0.087 nan 8.210 nan 0.000 0.606 172 S N 0.954 116.672 115.700 0.029 0.000 2.497 172 S HA 0.140 4.610 4.470 0.000 0.000 0.221 172 S C 0.282 174.930 174.600 0.079 0.000 1.037 172 S CA 0.179 58.423 58.200 0.072 0.000 0.920 172 S CB -0.040 63.185 63.200 0.042 0.000 0.800 172 S HN 0.783 nan 8.310 nan 0.000 0.505 173 E N 0.364 120.545 120.200 -0.032 0.000 2.321 173 E HA 0.408 4.758 4.350 0.000 0.000 0.281 173 E C -1.945 174.500 176.600 -0.259 0.000 0.910 173 E CA -0.362 55.989 56.400 -0.082 0.000 0.770 173 E CB 1.464 31.087 29.700 -0.129 0.000 1.225 173 E HN 0.072 nan 8.360 nan 0.000 0.417 174 L N 3.723 124.765 121.223 -0.302 0.000 2.277 174 L HA 0.427 4.767 4.340 0.000 0.000 0.284 174 L C -0.678 176.007 176.870 -0.309 0.000 1.028 174 L CA -0.301 54.281 54.840 -0.431 0.000 0.835 174 L CB 1.393 43.042 42.059 -0.682 0.000 1.215 174 L HN 0.444 nan 8.230 nan 0.000 0.425 175 S N 6.166 121.655 115.700 -0.352 0.000 2.411 175 S HA 0.460 4.930 4.470 0.000 0.000 0.294 175 S C -0.272 174.216 174.600 -0.187 0.000 1.115 175 S CA -0.682 57.312 58.200 -0.342 0.000 1.071 175 S CB 0.060 62.882 63.200 -0.631 0.000 0.967 175 S HN 0.522 nan 8.310 nan 0.000 0.488 176 L N 4.873 126.001 121.223 -0.158 0.000 2.305 176 L HA 0.627 4.967 4.340 0.000 0.000 0.281 176 L C 0.980 177.821 176.870 -0.050 0.000 1.085 176 L CA -0.588 54.181 54.840 -0.119 0.000 0.813 176 L CB 0.848 42.812 42.059 -0.158 0.000 1.157 176 L HN 0.692 nan 8.230 nan 0.000 0.436 177 G N 0.621 109.413 108.800 -0.013 0.000 2.498 177 G HA2 0.378 4.338 3.960 0.000 0.000 0.312 177 G HA3 0.378 4.338 3.960 0.000 0.000 0.312 177 G C -1.533 173.387 174.900 0.033 0.000 1.230 177 G CA -0.278 44.806 45.100 -0.026 0.000 0.968 177 G HN 0.522 nan 8.290 nan 0.000 0.481 178 D N 0.698 121.085 120.400 -0.022 0.000 2.518 178 D HA 0.309 4.949 4.640 0.000 0.000 0.230 178 D C 1.576 177.767 176.300 -0.181 0.000 1.138 178 D CA -0.341 53.719 54.000 0.100 0.000 0.964 178 D CB 0.560 41.497 40.800 0.227 0.000 1.011 178 D HN 0.143 nan 8.370 nan 0.000 0.517 179 T N 2.814 117.262 114.554 -0.177 0.000 2.569 179 T HA -0.154 4.196 4.350 0.000 0.000 0.263 179 T C 1.969 176.681 174.700 0.021 0.000 1.074 179 T CA 1.363 63.365 62.100 -0.163 0.000 1.176 179 T CB -0.141 68.581 68.868 -0.243 0.000 0.863 179 T HN 0.603 nan 8.240 nan 0.000 0.410 180 I N 0.872 121.397 120.570 -0.074 0.000 2.454 180 I HA 0.069 4.239 4.170 0.000 0.000 0.254 180 I C 1.704 177.893 176.117 0.119 0.000 1.156 180 I CA 1.624 62.916 61.300 -0.014 0.000 1.433 180 I CB -2.029 35.890 38.000 -0.135 0.000 1.082 180 I HN 0.597 nan 8.210 nan 0.000 0.432 181 G N 1.045 109.913 108.800 0.112 0.000 2.142 181 G HA2 -0.094 3.866 3.960 0.000 0.000 0.225 181 G HA3 -0.094 3.866 3.960 0.000 0.000 0.225 181 G C 0.491 175.438 174.900 0.079 0.000 1.015 181 G CA 0.250 45.431 45.100 0.134 0.000 0.716 181 G HN 1.189 nan 8.290 nan 0.000 0.508 182 A N -0.602 122.257 122.820 0.065 0.000 3.257 182 A HA 0.882 5.202 4.320 0.000 0.000 0.308 182 A C 0.715 178.310 177.584 0.018 0.000 1.175 182 A CA 1.007 53.069 52.037 0.043 0.000 1.018 182 A CB -0.028 19.008 19.000 0.060 0.000 1.088 182 A HN 2.033 nan 8.150 nan 0.000 0.567 183 A N 1.681 124.469 122.820 -0.054 0.000 2.337 183 A HA 0.740 5.060 4.320 0.000 0.000 0.329 183 A C -0.231 177.234 177.584 -0.199 0.000 1.146 183 A CA -0.802 51.132 52.037 -0.172 0.000 0.800 183 A CB 0.828 19.544 19.000 -0.474 0.000 1.220 183 A HN 0.698 nan 8.150 nan 0.000 0.472 184 N N 1.542 120.144 118.700 -0.165 0.000 2.328 184 N HA 0.399 5.139 4.740 0.000 0.000 0.299 184 N C -2.771 172.651 175.510 -0.147 0.000 1.179 184 N CA -1.781 51.184 53.050 -0.141 0.000 0.793 184 N CB 1.666 40.113 38.487 -0.067 0.000 1.366 184 N HN 0.063 nan 8.380 nan 0.000 0.493 185 P HA -0.145 nan 4.420 nan 0.000 0.218 185 P C 1.064 178.344 177.300 -0.032 0.000 1.146 185 P CA 1.822 64.866 63.100 -0.094 0.000 0.813 185 P CB 0.127 31.783 31.700 -0.074 0.000 0.778 186 A N -0.832 121.976 122.820 -0.020 0.000 1.898 186 A HA -0.188 4.132 4.320 0.000 0.000 0.214 186 A C 2.359 179.969 177.584 0.043 0.000 1.183 186 A CA 1.207 53.252 52.037 0.013 0.000 0.622 186 A CB -1.155 17.852 19.000 0.012 0.000 0.824 186 A HN 0.132 nan 8.150 nan 0.000 0.444 187 Q N 0.126 119.951 119.800 0.042 0.000 2.079 187 Q HA -0.127 4.213 4.340 0.000 0.000 0.200 187 Q C 2.038 178.157 176.000 0.198 0.000 0.974 187 Q CA 2.143 58.015 55.803 0.114 0.000 0.840 187 Q CB -0.270 28.537 28.738 0.114 0.000 0.898 187 Q HN 0.663 nan 8.270 nan 0.000 0.430 188 V N -1.759 118.214 119.914 0.099 0.000 2.759 188 V HA -0.170 3.950 4.120 0.000 0.000 0.256 188 V C 1.793 178.022 176.094 0.225 0.000 1.080 188 V CA 2.099 64.526 62.300 0.212 0.000 1.101 188 V CB -0.515 31.340 31.823 0.054 0.000 0.698 188 V HN 0.340 nan 8.190 nan 0.000 0.477 189 E N 1.402 121.686 120.200 0.139 0.000 2.060 189 E HA -0.163 4.187 4.350 0.000 0.000 0.189 189 E C 2.355 179.026 176.600 0.118 0.000 0.974 189 E CA 1.562 58.033 56.400 0.117 0.000 0.808 189 E CB -0.133 29.611 29.700 0.074 0.000 0.768 189 E HN 0.849 nan 8.360 nan 0.000 0.453 190 T N -1.461 113.162 114.554 0.115 0.000 2.821 190 T HA -0.075 4.275 4.350 0.000 0.000 0.267 190 T C 1.995 176.766 174.700 0.118 0.000 1.046 190 T CA 1.174 63.333 62.100 0.099 0.000 1.139 190 T CB -0.467 68.452 68.868 0.086 0.000 0.871 190 T HN -0.006 nan 8.240 nan 0.000 0.454 191 V N 1.792 121.810 119.914 0.174 0.000 2.237 191 V HA -0.038 4.083 4.120 0.000 0.000 0.245 191 V C 2.835 179.016 176.094 0.146 0.000 1.046 191 V CA 1.688 64.086 62.300 0.163 0.000 1.007 191 V CB -0.750 31.227 31.823 0.257 0.000 0.638 191 V HN 0.455 nan 8.190 nan 0.000 0.445 192 L N -0.192 121.148 121.223 0.194 0.000 2.265 192 L HA -0.195 4.145 4.340 0.000 0.000 0.215 192 L C 2.534 179.475 176.870 0.118 0.000 1.117 192 L CA 1.397 56.334 54.840 0.162 0.000 0.782 192 L CB -0.450 41.722 42.059 0.188 0.000 0.914 192 L HN 0.410 nan 8.230 nan 0.000 0.441 193 E N 0.470 120.732 120.200 0.103 0.000 2.047 193 E HA -0.186 4.164 4.350 0.000 0.000 0.191 193 E C 2.171 178.807 176.600 0.060 0.000 0.987 193 E CA 1.463 57.906 56.400 0.071 0.000 0.799 193 E CB -0.036 29.701 29.700 0.062 0.000 0.752 193 E HN 0.376 nan 8.360 nan 0.000 0.449 194 A N -0.048 122.812 122.820 0.068 0.000 1.968 194 A HA -0.025 4.295 4.320 0.000 0.000 0.217 194 A C 2.177 179.812 177.584 0.085 0.000 1.169 194 A CA 0.908 52.980 52.037 0.058 0.000 0.638 194 A CB -0.436 18.599 19.000 0.057 0.000 0.812 194 A HN 0.297 nan 8.150 nan 0.000 0.446 195 L N -0.770 120.534 121.223 0.133 0.000 2.034 195 L HA -0.039 4.301 4.340 0.000 0.000 0.203 195 L C 2.349 179.360 176.870 0.235 0.000 1.074 195 L CA 0.801 55.794 54.840 0.256 0.000 0.748 195 L CB -0.506 41.678 42.059 0.208 0.000 0.905 195 L HN 0.310 nan 8.230 nan 0.000 0.439 196 L N 0.082 121.390 121.223 0.142 0.000 2.351 196 L HA -0.197 4.143 4.340 0.000 0.000 0.220 196 L C 2.059 178.936 176.870 0.013 0.000 1.127 196 L CA 0.699 55.592 54.840 0.087 0.000 0.786 196 L CB -0.587 41.511 42.059 0.064 0.000 0.914 196 L HN 0.264 nan 8.230 nan 0.000 0.443 197 A N -0.771 122.042 122.820 -0.012 0.000 2.359 197 A HA 0.088 4.408 4.320 0.000 0.000 0.240 197 A C 1.939 179.416 177.584 -0.178 0.000 1.306 197 A CA 0.239 52.234 52.037 -0.071 0.000 0.898 197 A CB -0.274 18.698 19.000 -0.046 0.000 0.956 197 A HN 0.426 nan 8.150 nan 0.000 0.497 198 R N -2.361 117.960 120.500 -0.299 0.000 2.709 198 R HA 0.274 4.614 4.340 0.000 0.000 0.200 198 R C -1.121 174.634 176.300 -0.910 0.000 0.974 198 R CA 0.146 55.845 56.100 -0.670 0.000 1.416 198 R CB 0.647 30.352 30.300 -0.992 0.000 1.709 198 R HN 0.358 nan 8.270 nan 0.000 0.546 199 F N 2.001 121.858 119.950 -0.155 0.000 2.577 199 F HA 0.537 5.064 4.527 0.000 0.000 0.318 199 F C -2.140 173.518 175.800 -0.236 0.000 1.065 199 F CA -2.850 54.970 58.000 -0.300 0.000 0.929 199 F CB 1.117 39.901 39.000 -0.360 0.000 1.237 199 F HN -0.161 nan 8.300 nan 0.000 0.468 200 P HA 0.104 nan 4.420 nan 0.000 0.271 200 P C 0.091 177.370 177.300 -0.034 0.000 1.226 200 P CA 0.090 63.142 63.100 -0.081 0.000 0.765 200 P CB 1.336 32.969 31.700 -0.111 0.000 0.835 201 A N 4.504 127.317 122.820 -0.012 0.000 1.978 201 A HA -0.237 4.083 4.320 0.000 0.000 0.220 201 A C 1.915 179.485 177.584 -0.022 0.000 1.170 201 A CA 1.640 53.676 52.037 -0.002 0.000 0.636 201 A CB -1.221 17.782 19.000 0.005 0.000 0.810 201 A HN 0.649 nan 8.150 nan 0.000 0.448 202 N N -0.588 118.096 118.700 -0.027 0.000 2.381 202 N HA -0.141 4.599 4.740 0.000 0.000 0.182 202 N C 0.988 176.480 175.510 -0.029 0.000 1.025 202 N CA 0.941 53.971 53.050 -0.033 0.000 0.888 202 N CB -0.087 38.384 38.487 -0.026 0.000 0.965 202 N HN 0.649 nan 8.380 nan 0.000 0.438 203 Q N 0.461 120.260 119.800 -0.001 0.000 2.201 203 Q HA 0.309 4.649 4.340 0.000 0.000 0.217 203 Q C -0.552 175.521 176.000 0.123 0.000 0.860 203 Q CA 0.085 55.933 55.803 0.075 0.000 0.984 203 Q CB 0.642 29.465 28.738 0.142 0.000 1.095 203 Q HN 0.300 nan 8.270 nan 0.000 0.477 204 I N 0.770 121.344 120.570 0.006 0.000 2.447 204 I HA 0.524 4.694 4.170 0.000 0.000 0.287 204 I C -0.656 175.353 176.117 -0.179 0.000 1.023 204 I CA -0.838 60.435 61.300 -0.045 0.000 1.083 204 I CB 1.802 39.799 38.000 -0.005 0.000 1.245 204 I HN -0.027 nan 8.210 nan 0.000 0.434 205 A N 7.252 129.927 122.820 -0.241 0.000 2.322 205 A HA 0.933 5.253 4.320 0.000 0.000 0.327 205 A C -1.084 176.299 177.584 -0.334 0.000 1.134 205 A CA -0.583 51.243 52.037 -0.352 0.000 0.831 205 A CB 1.429 20.213 19.000 -0.360 0.000 1.288 205 A HN 0.670 nan 8.150 nan 0.000 0.472 206 L N 1.002 121.981 121.223 -0.408 0.000 2.362 206 L HA 0.398 4.738 4.340 0.000 0.000 0.275 206 L C -0.531 176.215 176.870 -0.207 0.000 0.998 206 L CA -0.271 54.354 54.840 -0.358 0.000 0.820 206 L CB 1.983 43.800 42.059 -0.403 0.000 1.270 206 L HN 0.941 nan 8.230 nan 0.000 0.415 207 H N 3.634 122.498 119.070 -0.344 0.000 2.697 207 H HA 0.404 4.961 4.556 0.000 0.000 0.270 207 H C -1.233 173.954 175.328 -0.236 0.000 1.188 207 H CA -0.744 55.220 56.048 -0.140 0.000 1.322 207 H CB 0.629 30.415 29.762 0.039 0.000 1.405 207 H HN 0.324 nan 8.280 nan 0.000 0.502 208 F N 2.215 122.324 119.950 0.265 0.000 2.379 208 F HA 0.262 4.789 4.527 0.000 0.000 0.332 208 F C 0.439 176.332 175.800 0.155 0.000 1.096 208 F CA -0.287 57.775 58.000 0.103 0.000 1.105 208 F CB 1.016 40.074 39.000 0.096 0.000 1.189 208 F HN 0.539 nan 8.300 nan 0.000 0.515 209 H N 1.560 120.764 119.070 0.225 0.000 2.587 209 H HA 0.175 4.731 4.556 0.000 0.000 0.325 209 H C -0.473 174.906 175.328 0.086 0.000 1.012 209 H CA -0.759 55.352 56.048 0.103 0.000 1.213 209 H CB 1.144 30.922 29.762 0.027 0.000 1.431 209 H HN 0.533 nan 8.280 nan 0.000 0.492 210 D N 3.421 123.926 120.400 0.175 0.000 3.134 210 D HA -0.026 4.614 4.640 0.000 0.000 0.248 210 D C 0.589 176.919 176.300 0.051 0.000 1.273 210 D CA -0.323 53.726 54.000 0.082 0.000 0.904 210 D CB 0.118 40.946 40.800 0.046 0.000 1.089 210 D HN 0.406 nan 8.370 nan 0.000 0.478 211 T N 0.361 114.955 114.554 0.067 0.000 2.881 211 T HA -0.127 4.223 4.350 0.000 0.000 0.270 211 T C 1.457 176.174 174.700 0.027 0.000 1.068 211 T CA 0.941 63.064 62.100 0.039 0.000 1.131 211 T CB 0.128 69.034 68.868 0.063 0.000 0.871 211 T HN 0.122 nan 8.240 nan 0.000 0.479 212 R N -0.037 120.478 120.500 0.025 0.000 2.468 212 R HA 0.374 4.714 4.340 0.000 0.000 0.280 212 R C 1.254 177.549 176.300 -0.009 0.000 0.963 212 R CA 0.040 56.144 56.100 0.007 0.000 1.083 212 R CB -0.022 30.281 30.300 0.005 0.000 1.200 212 R HN 0.320 nan 8.270 nan 0.000 0.541 213 G N 0.608 109.405 108.800 -0.006 0.000 2.273 213 G HA2 -0.315 3.645 3.960 0.000 0.000 0.280 213 G HA3 -0.315 3.645 3.960 0.000 0.000 0.280 213 G C 0.545 175.420 174.900 -0.042 0.000 1.047 213 G CA 1.004 46.093 45.100 -0.017 0.000 0.869 213 G HN 0.421 nan 8.290 nan 0.000 0.502 214 T N -4.219 110.297 114.554 -0.063 0.000 3.084 214 T HA 0.652 5.003 4.350 0.000 0.000 0.270 214 T C 2.217 176.798 174.700 -0.198 0.000 1.008 214 T CA 1.085 63.113 62.100 -0.119 0.000 0.900 214 T CB 0.676 69.466 68.868 -0.129 0.000 1.084 214 T HN 1.274 nan 8.240 nan 0.000 0.538 215 A N 2.495 125.231 122.820 -0.140 0.000 1.842 215 A HA 0.002 4.322 4.320 0.000 0.000 0.217 215 A C 2.085 179.531 177.584 -0.230 0.000 1.206 215 A CA 1.598 53.536 52.037 -0.164 0.000 0.630 215 A CB -1.111 17.912 19.000 0.038 0.000 0.839 215 A HN 0.408 nan 8.150 nan 0.000 0.447 216 L N -0.406 120.739 121.223 -0.129 0.000 2.079 216 L HA -0.178 4.162 4.340 0.000 0.000 0.210 216 L C 2.987 179.747 176.870 -0.183 0.000 1.081 216 L CA 1.945 56.702 54.840 -0.138 0.000 0.752 216 L CB -0.986 41.024 42.059 -0.082 0.000 0.896 216 L HN 0.454 nan 8.230 nan 0.000 0.433 217 A N -0.944 121.767 122.820 -0.181 0.000 1.877 217 A HA -0.131 4.189 4.320 0.000 0.000 0.216 217 A C 1.468 178.912 177.584 -0.234 0.000 1.186 217 A CA 1.065 53.000 52.037 -0.170 0.000 0.620 217 A CB -0.609 18.304 19.000 -0.145 0.000 0.822 217 A HN 0.473 nan 8.150 nan 0.000 0.443 221 T N 1.395 115.981 114.554 0.053 0.000 2.684 221 T HA -0.191 4.159 4.350 0.000 0.000 0.267 221 T C 1.900 176.696 174.700 0.161 0.000 1.036 221 T CA 2.372 64.524 62.100 0.087 0.000 1.148 221 T CB -0.347 68.540 68.868 0.033 0.000 0.863 221 T HN 0.666 nan 8.240 nan 0.000 0.436 222 A N 1.159 124.118 122.820 0.232 0.000 1.877 222 A HA 0.017 4.337 4.320 0.000 0.000 0.216 222 A C 2.322 180.127 177.584 0.369 0.000 1.186 222 A CA 1.208 53.465 52.037 0.367 0.000 0.620 222 A CB -0.955 18.436 19.000 0.652 0.000 0.822 222 A HN 0.473 nan 8.150 nan 0.000 0.443 223 L N -0.481 120.962 121.223 0.367 0.000 2.129 223 L HA -0.214 4.126 4.340 0.000 0.000 0.212 223 L C 1.757 178.804 176.870 0.295 0.000 1.087 223 L CA 0.869 55.921 54.840 0.353 0.000 0.757 223 L CB -0.418 41.804 42.059 0.273 0.000 0.896 223 L HN 0.546 nan 8.230 nan 0.000 0.434 227 I N 2.770 123.390 120.570 0.083 0.000 2.815 227 I HA 0.265 4.435 4.170 0.000 0.000 0.291 227 I C 1.636 177.749 176.117 -0.007 0.000 1.209 227 I CA 1.709 62.989 61.300 -0.035 0.000 1.431 227 I CB 1.520 39.443 38.000 -0.128 0.000 1.351 227 I HN 0.216 nan 8.210 nan 0.000 0.585 228 T N 1.810 116.291 114.554 -0.121 0.000 3.209 228 T HA 0.377 4.727 4.350 0.000 0.000 0.295 228 T C -0.155 174.482 174.700 -0.105 0.000 0.977 228 T CA -0.264 61.840 62.100 0.007 0.000 0.922 228 T CB -0.354 68.534 68.868 0.033 0.000 1.152 228 T HN 0.144 nan 8.240 nan 0.000 0.527 229 V N 2.001 121.652 119.914 -0.439 0.000 2.444 229 V HA 0.696 4.816 4.120 0.000 0.000 0.294 229 V C -1.302 174.367 176.094 -0.710 0.000 1.022 229 V CA -0.882 61.178 62.300 -0.400 0.000 0.850 229 V CB 0.993 32.614 31.823 -0.337 0.000 0.992 229 V HN 0.399 nan 8.190 nan 0.000 0.426 230 F N 1.557 121.466 119.950 -0.069 0.000 2.556 230 F HA 0.561 5.088 4.527 0.000 0.000 0.314 230 F C 0.019 175.775 175.800 -0.073 0.000 1.106 230 F CA -0.815 57.160 58.000 -0.042 0.000 0.911 230 F CB 1.930 40.952 39.000 0.037 0.000 1.190 230 F HN 0.378 nan 8.300 nan 0.000 0.448 231 D N 1.277 121.725 120.400 0.080 0.000 2.210 231 D HA 0.597 5.237 4.640 0.000 0.000 0.249 231 D C 0.140 176.492 176.300 0.087 0.000 1.062 231 D CA 0.066 54.041 54.000 -0.042 0.000 0.891 231 D CB 1.861 42.469 40.800 -0.321 0.000 1.186 231 D HN 0.759 nan 8.370 nan 0.000 0.432 232 G N -0.775 108.067 108.800 0.070 0.000 2.695 232 G HA2 0.494 4.454 3.960 0.000 0.000 0.290 232 G HA3 0.494 4.454 3.960 0.000 0.000 0.290 232 G C -1.397 173.583 174.900 0.132 0.000 1.410 232 G CA -0.629 44.552 45.100 0.135 0.000 0.844 232 G HN 0.301 nan 8.290 nan 0.000 0.478 233 S N -0.605 115.191 115.700 0.161 0.000 2.659 233 S HA 0.631 5.101 4.470 0.000 0.000 0.312 233 S C 0.363 175.066 174.600 0.172 0.000 1.114 233 S CA 0.040 58.344 58.200 0.172 0.000 1.063 233 S CB 0.681 63.997 63.200 0.193 0.000 0.996 233 S HN 1.649 nan 8.310 nan 0.000 0.478 234 A N 3.226 126.166 122.820 0.201 0.000 2.566 234 A HA 0.465 4.785 4.320 0.000 0.000 0.245 234 A C 1.635 179.364 177.584 0.242 0.000 1.056 234 A CA 0.732 52.908 52.037 0.231 0.000 0.757 234 A CB -1.147 18.049 19.000 0.327 0.000 0.979 234 A HN 2.263 nan 8.150 nan 0.000 0.508 235 G N 1.561 110.454 108.800 0.156 0.000 2.245 235 G HA2 0.077 4.037 3.960 0.000 0.000 0.264 235 G HA3 0.077 4.037 3.960 0.000 0.000 0.264 235 G C 1.739 176.687 174.900 0.080 0.000 0.985 235 G CA 1.127 46.293 45.100 0.109 0.000 0.625 235 G HN 2.887 nan 8.290 nan 0.000 0.536 236 G N -0.881 107.978 108.800 0.099 0.000 2.131 236 G HA2 -0.145 3.815 3.960 0.000 0.000 0.223 236 G HA3 -0.145 3.815 3.960 0.000 0.000 0.223 236 G C 0.472 175.408 174.900 0.060 0.000 0.990 236 G CA 0.462 45.608 45.100 0.076 0.000 0.671 236 G HN 1.397 nan 8.290 nan 0.000 0.521 237 L N 0.195 121.466 121.223 0.080 0.000 2.536 237 L HA 0.350 4.690 4.340 0.000 0.000 0.294 237 L C 1.457 178.352 176.870 0.040 0.000 1.257 237 L CA 1.721 56.592 54.840 0.052 0.000 0.850 237 L CB 0.359 42.467 42.059 0.082 0.000 1.105 237 L HN 1.557 nan 8.230 nan 0.000 0.517 238 G N 1.930 110.736 108.800 0.010 0.000 3.439 238 G HA2 0.013 3.974 3.960 0.000 0.000 0.684 238 G HA3 0.013 3.974 3.960 0.000 0.000 0.684 238 G C -0.115 174.754 174.900 -0.051 0.000 1.005 238 G CA -0.506 44.589 45.100 -0.010 0.000 0.837 238 G HN 1.036 nan 8.290 nan 0.000 0.470 239 G N -0.301 108.474 108.800 -0.042 0.000 2.528 239 G HA2 0.580 4.540 3.960 0.000 0.000 0.289 239 G HA3 0.580 4.540 3.960 0.000 0.000 0.289 239 G C 0.519 175.379 174.900 -0.067 0.000 1.192 239 G CA 0.185 45.255 45.100 -0.050 0.000 0.921 239 G HN 1.692 nan 8.290 nan 0.000 0.512 240 C N 2.647 121.914 119.300 -0.055 0.000 2.303 240 C HA 0.472 4.932 4.460 0.000 0.000 0.341 240 C C -0.258 174.755 174.990 0.037 0.000 1.244 240 C CA -1.817 57.187 59.018 -0.023 0.000 1.765 240 C CB 0.931 28.674 27.740 0.005 0.000 2.379 240 C HN 0.590 nan 8.230 nan 0.000 0.530 241 P HA -0.170 nan 4.420 nan 0.000 0.220 241 P C 1.034 178.419 177.300 0.142 0.000 1.148 241 P CA 1.375 64.531 63.100 0.094 0.000 0.803 241 P CB -0.067 31.697 31.700 0.105 0.000 0.782 242 Y N 1.238 121.541 120.300 0.005 0.000 2.439 242 Y HA 0.275 4.825 4.550 0.000 0.000 0.292 242 Y C 0.779 176.679 175.900 -0.001 0.000 1.130 242 Y CA 0.426 58.523 58.100 -0.006 0.000 1.254 242 Y CB -0.182 38.255 38.460 -0.037 0.000 1.000 242 Y HN -0.081 nan 8.280 nan 0.000 0.554 243 A N 1.961 124.775 122.820 -0.010 0.000 2.876 243 A HA 0.405 4.725 4.320 0.000 0.000 0.309 243 A C -2.819 174.746 177.584 -0.033 0.000 1.168 243 A CA -1.359 50.627 52.037 -0.085 0.000 0.762 243 A CB 0.133 19.086 19.000 -0.079 0.000 1.262 243 A HN 0.060 nan 8.150 nan 0.000 0.435 244 P HA 0.307 nan 4.420 nan 0.000 0.268 244 P C 0.979 178.267 177.300 -0.021 0.000 1.205 244 P CA 1.718 64.809 63.100 -0.016 0.000 0.771 244 P CB 1.196 32.890 31.700 -0.010 0.000 0.858 245 G N 1.491 110.280 108.800 -0.017 0.000 2.175 245 G HA2 -0.197 3.763 3.960 0.000 0.000 0.244 245 G HA3 -0.197 3.763 3.960 0.000 0.000 0.244 245 G C 0.121 175.010 174.900 -0.019 0.000 0.982 245 G CA 0.284 45.373 45.100 -0.018 0.000 0.641 245 G HN 0.922 nan 8.290 nan 0.000 0.527 246 S N 0.034 115.722 115.700 -0.020 0.000 2.532 246 S HA 0.803 5.273 4.470 0.000 0.000 0.301 246 S C 0.359 174.945 174.600 -0.023 0.000 1.083 246 S CA 0.482 58.671 58.200 -0.018 0.000 1.025 246 S CB 2.065 65.257 63.200 -0.014 0.000 1.056 246 S HN 1.683 nan 8.310 nan 0.000 0.494 247 S N 1.687 117.375 115.700 -0.020 0.000 2.569 247 S HA 0.489 4.959 4.470 0.000 0.000 0.274 247 S C 0.929 175.493 174.600 -0.060 0.000 1.353 247 S CA -0.212 57.972 58.200 -0.027 0.000 1.023 247 S CB 0.173 63.368 63.200 -0.008 0.000 0.876 247 S HN 1.159 nan 8.310 nan 0.000 0.540 248 G N 1.525 110.265 108.800 -0.101 0.000 2.992 248 G HA2 0.317 4.277 3.960 0.000 0.000 0.201 248 G HA3 0.317 4.277 3.960 0.000 0.000 0.201 248 G C -0.229 174.532 174.900 -0.231 0.000 2.057 248 G CA -0.663 44.268 45.100 -0.282 0.000 0.800 248 G HN 0.780 nan 8.290 nan 0.000 0.700 249 N N 0.928 119.556 118.700 -0.119 0.000 2.424 249 N HA 0.491 5.231 4.740 0.000 0.000 0.257 249 N C 0.000 175.627 175.510 0.194 0.000 1.250 249 N CA 0.058 53.257 53.050 0.248 0.000 0.946 249 N CB 0.760 39.511 38.487 0.440 0.000 1.175 249 N HN 0.512 nan 8.380 nan 0.000 0.477 250 A N -0.014 122.954 122.820 0.246 0.000 2.498 250 A HA 0.455 4.775 4.320 0.000 0.000 0.239 250 A C 0.442 178.111 177.584 0.141 0.000 1.068 250 A CA -0.398 51.740 52.037 0.168 0.000 0.766 250 A CB -0.599 18.508 19.000 0.178 0.000 1.003 250 A HN 0.879 nan 8.150 nan 0.000 0.497 251 A N 3.216 126.094 122.820 0.097 0.000 2.484 251 A HA 0.388 4.708 4.320 0.000 0.000 0.268 251 A C 1.434 179.068 177.584 0.084 0.000 1.114 251 A CA 0.466 52.554 52.037 0.086 0.000 0.780 251 A CB -0.570 18.465 19.000 0.058 0.000 1.061 251 A HN 0.974 nan 8.150 nan 0.000 0.505 252 T N 1.762 116.372 114.554 0.093 0.000 2.653 252 T HA -0.226 4.124 4.350 0.000 0.000 0.268 252 T C 1.928 176.662 174.700 0.056 0.000 1.035 252 T CA 2.071 64.217 62.100 0.076 0.000 1.154 252 T CB -0.220 68.688 68.868 0.067 0.000 0.862 252 T HN 0.920 nan 8.240 nan 0.000 0.441 253 E N 1.767 121.996 120.200 0.047 0.000 2.110 253 E HA -0.195 4.155 4.350 0.000 0.000 0.193 253 E C 1.551 178.190 176.600 0.065 0.000 0.988 253 E CA 1.375 57.797 56.400 0.037 0.000 0.804 253 E CB -0.570 29.131 29.700 0.001 0.000 0.745 253 E HN 0.423 nan 8.360 nan 0.000 0.458 254 D N 1.194 121.625 120.400 0.052 0.000 2.144 254 D HA -0.047 4.593 4.640 0.000 0.000 0.199 254 D C 2.250 178.603 176.300 0.088 0.000 0.984 254 D CA 0.870 54.907 54.000 0.061 0.000 0.834 254 D CB -0.193 40.624 40.800 0.030 0.000 0.955 254 D HN 0.299 nan 8.370 nan 0.000 0.465 255 I N 0.312 120.914 120.570 0.055 0.000 2.202 255 I HA -0.195 3.975 4.170 0.000 0.000 0.242 255 I C 2.374 178.500 176.117 0.014 0.000 1.091 255 I CA 0.547 61.857 61.300 0.016 0.000 1.368 255 I CB -0.145 37.867 38.000 0.020 0.000 1.058 255 I HN -0.119 nan 8.210 nan 0.000 0.410 256 V N 0.321 120.259 119.914 0.040 0.000 2.343 256 V HA -0.262 3.858 4.120 0.000 0.000 0.247 256 V C 1.510 177.624 176.094 0.032 0.000 1.051 256 V CA 1.215 63.531 62.300 0.027 0.000 1.036 256 V CB -0.768 31.073 31.823 0.031 0.000 0.654 256 V HN 0.354 nan 8.190 nan 0.000 0.451 260 E N 1.007 121.088 120.200 -0.198 0.000 2.051 260 E HA -0.067 4.283 4.350 0.000 0.000 0.192 260 E C 0.671 177.131 176.600 -0.233 0.000 0.991 260 E CA 0.955 57.239 56.400 -0.192 0.000 0.799 260 E CB -0.011 29.575 29.700 -0.190 0.000 0.748 260 E HN 0.337 nan 8.360 nan 0.000 0.449 264 I N 1.191 121.729 120.570 -0.054 0.000 2.389 264 I HA 0.213 4.383 4.170 0.000 0.000 0.288 264 I C 0.243 176.345 176.117 -0.025 0.000 0.999 264 I CA -0.738 60.546 61.300 -0.026 0.000 1.129 264 I CB 1.573 39.552 38.000 -0.034 0.000 1.288 264 I HN -0.440 nan 8.210 nan 0.000 0.444 265 K N 3.781 124.177 120.400 -0.007 0.000 2.322 265 K HA 0.235 4.555 4.320 0.000 0.000 0.283 265 K C 0.919 177.519 176.600 0.000 0.000 1.042 265 K CA -0.001 56.282 56.287 -0.007 0.000 0.958 265 K CB 1.038 33.537 32.500 -0.002 0.000 0.984 265 K HN 0.786 nan 8.250 nan 0.000 0.473 266 T N -1.782 112.769 114.554 -0.005 0.000 3.004 266 T HA 0.043 4.393 4.350 0.000 0.000 0.266 266 T C 0.276 174.975 174.700 -0.002 0.000 0.986 266 T CA -0.326 61.775 62.100 0.003 0.000 0.902 266 T CB -0.007 68.862 68.868 0.001 0.000 1.118 266 T HN 0.516 nan 8.240 nan 0.000 0.522 267 N N 0.624 119.320 118.700 -0.006 0.000 2.713 267 N HA -0.119 4.621 4.740 0.000 0.000 0.251 267 N C -0.546 174.957 175.510 -0.012 0.000 1.117 267 N CA 0.769 53.815 53.050 -0.008 0.000 0.770 267 N CB -1.719 36.764 38.487 -0.007 0.000 1.137 267 N HN 0.490 nan 8.380 nan 0.000 0.566 268 V N 0.905 120.811 119.914 -0.012 0.000 2.370 268 V HA 0.179 4.299 4.120 0.000 0.000 0.283 268 V C 0.653 176.738 176.094 -0.015 0.000 1.023 268 V CA -0.674 61.617 62.300 -0.016 0.000 0.857 268 V CB 1.780 33.595 31.823 -0.014 0.000 0.985 268 V HN 0.003 nan 8.190 nan 0.000 0.443 269 K N 4.547 124.936 120.400 -0.018 0.000 2.127 269 K HA 0.147 4.467 4.320 0.000 0.000 0.261 269 K C 0.954 177.541 176.600 -0.021 0.000 1.129 269 K CA -0.326 55.953 56.287 -0.013 0.000 0.993 269 K CB 0.458 32.951 32.500 -0.012 0.000 1.410 269 K HN 0.516 nan 8.250 nan 0.000 0.380 270 L N 2.439 123.654 121.223 -0.012 0.000 2.030 270 L HA -0.332 4.008 4.340 0.000 0.000 0.222 270 L C 2.318 179.145 176.870 -0.072 0.000 1.082 270 L CA 1.988 56.815 54.840 -0.021 0.000 0.785 270 L CB -0.368 41.707 42.059 0.027 0.000 0.895 270 L HN 0.721 nan 8.230 nan 0.000 0.439 271 E N 0.014 120.191 120.200 -0.040 0.000 2.068 271 E HA -0.314 4.036 4.350 0.000 0.000 0.207 271 E C 2.168 178.698 176.600 -0.115 0.000 1.032 271 E CA 2.342 58.711 56.400 -0.052 0.000 0.839 271 E CB -0.158 29.569 29.700 0.045 0.000 0.758 271 E HN 0.621 nan 8.360 nan 0.000 0.457 272 K N 0.118 120.484 120.400 -0.056 0.000 2.032 272 K HA -0.189 4.131 4.320 0.000 0.000 0.209 272 K C 2.394 178.941 176.600 -0.088 0.000 1.048 272 K CA 1.310 57.566 56.287 -0.052 0.000 0.927 272 K CB -0.384 32.094 32.500 -0.036 0.000 0.712 272 K HN 0.099 nan 8.250 nan 0.000 0.441 273 L N 1.738 122.904 121.223 -0.095 0.000 1.990 273 L HA -0.200 4.140 4.340 0.000 0.000 0.213 273 L C 2.061 178.858 176.870 -0.122 0.000 1.072 273 L CA 1.557 56.347 54.840 -0.084 0.000 0.755 273 L CB -0.479 41.543 42.059 -0.063 0.000 0.889 273 L HN 0.139 nan 8.230 nan 0.000 0.432 274 L N -1.253 119.799 121.223 -0.285 0.000 2.013 274 L HA -0.280 4.061 4.340 0.000 0.000 0.212 274 L C 2.742 179.315 176.870 -0.496 0.000 1.073 274 L CA 1.736 56.253 54.840 -0.539 0.000 0.753 274 L CB -0.823 40.559 42.059 -1.129 0.000 0.890 274 L HN 0.395 nan 8.230 nan 0.000 0.432 275 S N -0.661 114.797 115.700 -0.404 0.000 2.370 275 S HA -0.225 4.245 4.470 0.000 0.000 0.226 275 S C 2.112 176.805 174.600 0.154 0.000 1.033 275 S CA 1.331 59.542 58.200 0.017 0.000 1.011 275 S CB -0.164 63.098 63.200 0.102 0.000 0.852 275 S HN 0.461 nan 8.310 nan 0.000 0.457 276 A N 1.154 124.043 122.820 0.115 0.000 1.933 276 A HA 0.203 4.523 4.320 0.000 0.000 0.218 276 A C 2.432 180.298 177.584 0.469 0.000 1.175 276 A CA 1.823 54.027 52.037 0.278 0.000 0.628 276 A CB -1.281 17.800 19.000 0.135 0.000 0.814 276 A HN 0.732 nan 8.150 nan 0.000 0.444 277 A N -0.115 122.873 122.820 0.280 0.000 1.902 277 A HA -0.177 4.144 4.320 0.000 0.000 0.217 277 A C 2.138 179.842 177.584 0.199 0.000 1.181 277 A CA 1.986 54.176 52.037 0.256 0.000 0.623 277 A CB -0.477 18.599 19.000 0.126 0.000 0.818 277 A HN 0.546 nan 8.150 nan 0.000 0.443 278 K N -1.804 118.717 120.400 0.201 0.000 2.103 278 K HA -0.231 4.089 4.320 0.000 0.000 0.207 278 K C 1.788 178.484 176.600 0.161 0.000 1.048 278 K CA 1.574 57.974 56.287 0.189 0.000 0.930 278 K CB -0.312 32.358 32.500 0.283 0.000 0.716 278 K HN 0.610 nan 8.250 nan 0.000 0.444 279 W N 1.821 123.158 121.300 0.062 0.000 2.304 279 W HA -0.280 4.380 4.660 0.000 0.000 0.328 279 W C 1.757 178.198 176.519 -0.129 0.000 1.242 279 W CA 2.837 60.188 57.345 0.011 0.000 1.243 279 W CB -0.520 28.998 29.460 0.097 0.000 1.170 279 W HN 0.131 nan 8.180 nan 0.000 0.460 280 I N -0.888 119.668 120.570 -0.023 0.000 2.264 280 I HA -0.308 3.862 4.170 0.000 0.000 0.248 280 I C 2.300 178.219 176.117 -0.329 0.000 1.111 280 I CA 2.150 63.199 61.300 -0.418 0.000 1.382 280 I CB -1.295 36.197 38.000 -0.846 0.000 1.060 280 I HN 0.150 nan 8.210 nan 0.000 0.418 281 E N 1.386 121.476 120.200 -0.183 0.000 2.130 281 E HA -0.274 4.076 4.350 0.000 0.000 0.196 281 E C 2.093 178.588 176.600 -0.174 0.000 0.998 281 E CA 1.785 58.103 56.400 -0.136 0.000 0.806 281 E CB -0.004 29.666 29.700 -0.050 0.000 0.738 281 E HN 0.655 nan 8.360 nan 0.000 0.459 282 E N 0.163 120.228 120.200 -0.224 0.000 2.107 282 E HA -0.092 4.258 4.350 0.000 0.000 0.191 282 E C 0.786 177.191 176.600 -0.326 0.000 0.982 282 E CA 0.516 56.763 56.400 -0.255 0.000 0.809 282 E CB 0.163 29.691 29.700 -0.287 0.000 0.756 282 E HN -0.076 nan 8.360 nan 0.000 0.459 286 K N 1.268 121.621 120.400 -0.078 0.000 2.426 286 K HA 0.568 4.888 4.320 0.000 0.000 0.251 286 K C -2.913 173.654 176.600 -0.054 0.000 0.941 286 K CA -1.892 54.360 56.287 -0.058 0.000 0.808 286 K CB 3.283 35.751 32.500 -0.053 0.000 1.265 286 K HN -0.034 nan 8.250 nan 0.000 0.432 287 P HA 0.154 nan 4.420 nan 0.000 0.280 287 P C -0.727 176.559 177.300 -0.024 0.000 1.244 287 P CA -0.631 62.452 63.100 -0.028 0.000 0.784 287 P CB 0.729 32.417 31.700 -0.021 0.000 0.913 288 L N 6.131 127.345 121.223 -0.015 0.000 2.357 288 L HA 0.297 4.637 4.340 0.000 0.000 0.273 288 L C -0.742 176.129 176.870 0.002 0.000 1.080 288 L CA -2.243 52.593 54.840 -0.007 0.000 0.803 288 L CB 0.131 42.192 42.059 0.004 0.000 1.174 288 L HN 0.309 nan 8.230 nan 0.000 0.443 289 P HA -0.101 nan 4.420 nan 0.000 0.225 289 P C 0.540 177.845 177.300 0.008 0.000 1.148 289 P CA 0.330 63.432 63.100 0.004 0.000 0.779 289 P CB 0.250 31.952 31.700 0.003 0.000 0.780 290 S N 0.493 116.203 115.700 0.017 0.000 2.626 290 S HA -0.040 4.430 4.470 0.000 0.000 0.303 290 S C 1.539 176.140 174.600 0.002 0.000 1.256 290 S CA -0.331 57.879 58.200 0.017 0.000 1.069 290 S CB 0.228 63.446 63.200 0.030 0.000 0.807 290 S HN -0.043 nan 8.310 nan 0.000 0.500 291 R N 4.579 125.070 120.500 -0.015 0.000 2.062 291 R HA -0.000 4.340 4.340 0.000 0.000 0.226 291 R C 1.739 178.008 176.300 -0.051 0.000 1.125 291 R CA 1.755 57.833 56.100 -0.036 0.000 0.966 291 R CB -1.454 28.813 30.300 -0.056 0.000 0.861 291 R HN 0.696 nan 8.270 nan 0.000 0.433 292 N N 1.065 119.720 118.700 -0.076 0.000 2.309 292 N HA -0.123 4.618 4.740 0.000 0.000 0.182 292 N C 1.574 177.092 175.510 0.014 0.000 1.018 292 N CA 0.406 53.403 53.050 -0.089 0.000 0.876 292 N CB -0.146 38.258 38.487 -0.138 0.000 0.972 292 N HN 0.005 nan 8.380 nan 0.000 0.434 293 L N 0.794 122.035 121.223 0.030 0.000 2.046 293 L HA -0.140 4.200 4.340 0.000 0.000 0.208 293 L C 1.827 178.777 176.870 0.133 0.000 1.077 293 L CA 1.665 56.563 54.840 0.096 0.000 0.747 293 L CB -0.499 41.602 42.059 0.070 0.000 0.896 293 L HN 0.134 nan 8.230 nan 0.000 0.432 294 Q N -0.539 119.299 119.800 0.062 0.000 2.050 294 Q HA -0.128 4.212 4.340 0.000 0.000 0.202 294 Q C 2.378 178.406 176.000 0.045 0.000 0.980 294 Q CA 1.908 57.736 55.803 0.043 0.000 0.840 294 Q CB -1.023 27.721 28.738 0.010 0.000 0.898 294 Q HN 0.478 nan 8.270 nan 0.000 0.424 295 V N 0.966 120.901 119.914 0.036 0.000 2.407 295 V HA -0.228 3.892 4.120 0.000 0.000 0.248 295 V C 2.068 178.213 176.094 0.084 0.000 1.055 295 V CA 1.695 64.012 62.300 0.027 0.000 1.049 295 V CB -0.759 31.053 31.823 -0.017 0.000 0.662 295 V HN 0.169 nan 8.190 nan 0.000 0.455 296 F N 1.641 121.575 119.950 -0.026 0.000 2.102 296 F HA -0.170 4.357 4.527 0.000 0.000 0.298 296 F C 2.141 177.943 175.800 0.002 0.000 1.105 296 F CA 1.699 59.696 58.000 -0.004 0.000 1.239 296 F CB -0.323 38.683 39.000 0.010 0.000 0.991 296 F HN 0.043 nan 8.300 nan 0.000 0.474 297 K N 1.149 121.556 120.400 0.012 0.000 2.616 297 K HA 0.021 4.341 4.320 0.000 0.000 0.192 297 K C 0.661 177.195 176.600 -0.110 0.000 1.031 297 K CA 0.540 56.773 56.287 -0.090 0.000 1.004 297 K CB -0.470 32.035 32.500 0.009 0.000 0.810 297 K HN 0.238 nan 8.250 nan 0.000 0.497 298 S N 0.000 115.636 115.700 -0.106 0.000 2.498 298 S HA 0.000 4.470 4.470 0.000 0.000 0.327 298 S CA 0.000 58.153 58.200 -0.079 0.000 1.107 298 S CB 0.000 63.136 63.200 -0.107 0.000 0.593 298 S HN 0.000 nan 8.310 nan 0.000 0.517