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 1fou_1_A DATA FIRST_RESID 11 DATA SEQUENCE SINEIQRQKR NRWFIHYLNY LQSLAYQLFE WENLPPTINP SFLEKSIHQF DATA SEQUENCE GYVGFYKDPV ISYIACNGAL SGQRDVYNQA TVFRAASPVY QKEFKLYNYR DATA SEQUENCE DMKEEDMGVV IYNNDMAFPT TPTLELFAAE LAELKEIISV NQNAQKTPVL DATA SEQUENCE IRANDNNQLS LKQVYNQYEG NAPVIFAHEA LDSDSIEVFK TDAPYVVDKL DATA SEQUENCE NAQKNAVWNE MMTFKLQTXX XXXXXXXXXX XXXXXXDEQI DSSGTVFLKS DATA SEQUENCE REEACEKINE LYGLNVKVKF RYDIV 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 11 S HA 0.000 nan 4.470 nan 0.000 0.327 11 S C 0.000 174.596 174.600 -0.007 0.000 1.055 11 S CA 0.000 58.194 58.200 -0.011 0.000 1.107 11 S CB 0.000 63.193 63.200 -0.011 0.000 0.593 12 I N 4.047 124.614 120.570 -0.004 0.000 3.304 12 I HA -0.197 3.973 4.170 -0.000 0.000 0.233 12 I C 0.950 177.068 176.117 0.001 0.000 1.051 12 I CA 0.463 61.764 61.300 0.000 0.000 2.281 12 I CB -0.591 37.411 38.000 0.003 0.000 1.071 12 I HN 0.435 nan 8.210 nan 0.000 0.427 13 N N 4.259 122.960 118.700 0.000 0.000 2.508 13 N HA -0.043 4.697 4.740 -0.000 0.000 0.186 13 N C 1.446 176.959 175.510 0.005 0.000 1.034 13 N CA 0.742 53.792 53.050 0.000 0.000 0.885 13 N CB 0.163 38.648 38.487 -0.004 0.000 1.135 13 N HN 0.576 nan 8.380 nan 0.000 0.435 14 E N 1.784 121.988 120.200 0.006 0.000 2.028 14 E HA -0.006 4.344 4.350 -0.000 0.000 0.191 14 E C 1.778 178.388 176.600 0.016 0.000 0.988 14 E CA 0.806 57.212 56.400 0.010 0.000 0.799 14 E CB -0.348 29.357 29.700 0.008 0.000 0.755 14 E HN 0.267 nan 8.360 nan 0.000 0.447 15 I N 1.046 121.625 120.570 0.016 0.000 2.953 15 I HA -0.267 3.903 4.170 -0.000 0.000 0.271 15 I C 2.383 178.518 176.117 0.030 0.000 1.286 15 I CA 1.054 62.367 61.300 0.021 0.000 1.449 15 I CB -0.286 37.724 38.000 0.018 0.000 1.086 15 I HN 0.205 nan 8.210 nan 0.000 0.483 16 Q N 0.718 120.535 119.800 0.027 0.000 2.394 16 Q HA 0.059 4.399 4.340 -0.000 0.000 0.218 16 Q C 1.968 177.992 176.000 0.040 0.000 0.907 16 Q CA -0.028 55.796 55.803 0.035 0.000 0.919 16 Q CB 0.359 29.109 28.738 0.021 0.000 1.051 16 Q HN 0.409 nan 8.270 nan 0.000 0.538 17 R N 0.378 120.895 120.500 0.028 0.000 2.377 17 R HA -0.134 4.206 4.340 -0.000 0.000 0.207 17 R C 1.636 177.960 176.300 0.041 0.000 1.075 17 R CA 0.975 57.092 56.100 0.027 0.000 1.035 17 R CB 0.023 30.333 30.300 0.016 0.000 0.857 17 R HN 0.326 nan 8.270 nan 0.000 0.475 18 Q N 0.456 120.287 119.800 0.051 0.000 2.211 18 Q HA 0.047 4.387 4.340 -0.000 0.000 0.242 18 Q C 1.638 177.691 176.000 0.088 0.000 0.825 18 Q CA -0.052 55.788 55.803 0.062 0.000 0.951 18 Q CB 0.552 29.317 28.738 0.046 0.000 1.130 18 Q HN 0.115 nan 8.270 nan 0.000 0.496 19 K N 0.811 121.272 120.400 0.102 0.000 2.007 19 K HA -0.049 4.271 4.320 -0.000 0.000 0.206 19 K C 1.890 178.636 176.600 0.244 0.000 1.047 19 K CA 0.956 57.338 56.287 0.159 0.000 0.937 19 K CB 0.129 32.721 32.500 0.152 0.000 0.718 19 K HN 0.094 nan 8.250 nan 0.000 0.438 20 R N 0.707 121.324 120.500 0.195 0.000 2.154 20 R HA -0.144 4.196 4.340 -0.000 0.000 0.248 20 R C 2.055 178.528 176.300 0.288 0.000 1.155 20 R CA 1.596 57.830 56.100 0.223 0.000 0.979 20 R CB -0.474 29.894 30.300 0.113 0.000 0.869 20 R HN 0.318 nan 8.270 nan 0.000 0.452 21 N N 0.793 119.626 118.700 0.221 0.000 2.080 21 N HA -0.121 4.619 4.740 -0.000 0.000 0.189 21 N C 1.729 177.381 175.510 0.236 0.000 1.036 21 N CA 1.105 54.306 53.050 0.252 0.000 0.846 21 N CB -0.292 38.295 38.487 0.166 0.000 1.015 21 N HN 0.229 nan 8.380 nan 0.000 0.423 22 R N -0.278 120.305 120.500 0.138 0.000 2.119 22 R HA -0.174 4.166 4.340 -0.000 0.000 0.246 22 R C 2.028 178.285 176.300 -0.072 0.000 1.146 22 R CA 1.548 57.645 56.100 -0.006 0.000 0.962 22 R CB -0.315 29.935 30.300 -0.083 0.000 0.863 22 R HN 0.382 nan 8.270 nan 0.000 0.442 23 W N -0.762 120.608 121.300 0.116 0.000 2.518 23 W HA -0.082 4.578 4.660 -0.000 0.000 0.273 23 W C 1.947 178.658 176.519 0.319 0.000 1.247 23 W CA 0.107 57.539 57.345 0.146 0.000 1.288 23 W CB -0.334 29.228 29.460 0.170 0.000 1.107 23 W HN 0.015 nan 8.180 nan 0.000 0.586 24 F N 1.074 121.230 119.950 0.344 0.000 2.102 24 F HA -0.177 4.350 4.527 -0.000 0.000 0.298 24 F C 1.958 177.895 175.800 0.230 0.000 1.105 24 F CA 1.567 59.746 58.000 0.298 0.000 1.239 24 F CB -0.867 38.245 39.000 0.186 0.000 0.991 24 F HN -0.220 nan 8.300 nan 0.000 0.474 25 I N -0.460 120.091 120.570 -0.033 0.000 2.454 25 I HA -0.289 3.881 4.170 -0.000 0.000 0.254 25 I C 2.404 178.432 176.117 -0.149 0.000 1.156 25 I CA 1.489 62.680 61.300 -0.182 0.000 1.433 25 I CB -0.927 37.017 38.000 -0.092 0.000 1.082 25 I HN 0.246 nan 8.210 nan 0.000 0.432 26 H N 1.121 120.058 119.070 -0.222 0.000 2.256 26 H HA -0.232 4.324 4.556 -0.000 0.000 0.299 26 H C 2.203 177.416 175.328 -0.191 0.000 1.071 26 H CA 2.231 58.072 56.048 -0.345 0.000 1.280 26 H CB -0.496 28.855 29.762 -0.686 0.000 1.370 26 H HN 0.248 nan 8.280 nan 0.000 0.490 27 Y N -0.635 119.769 120.300 0.173 0.000 2.165 27 Y HA -0.203 4.347 4.550 -0.000 0.000 0.286 27 Y C 2.606 178.520 175.900 0.022 0.000 1.155 27 Y CA 0.811 59.044 58.100 0.221 0.000 1.164 27 Y CB -0.420 38.269 38.460 0.381 0.000 0.978 27 Y HN 0.258 nan 8.280 nan 0.000 0.513 28 L N 0.719 121.929 121.223 -0.022 0.000 1.970 28 L HA -0.271 4.069 4.340 -0.000 0.000 0.212 28 L C 1.881 178.648 176.870 -0.171 0.000 1.071 28 L CA 1.892 56.620 54.840 -0.186 0.000 0.751 28 L CB -0.975 40.811 42.059 -0.455 0.000 0.889 28 L HN 0.154 nan 8.230 nan 0.000 0.432 29 N N -1.462 117.130 118.700 -0.179 0.000 2.120 29 N HA -0.257 4.483 4.740 -0.000 0.000 0.188 29 N C 1.874 177.296 175.510 -0.146 0.000 1.024 29 N CA 1.677 54.625 53.050 -0.170 0.000 0.852 29 N CB -0.642 37.750 38.487 -0.159 0.000 1.003 29 N HN 0.488 nan 8.380 nan 0.000 0.424 30 Y N 1.816 121.938 120.300 -0.296 0.000 2.145 30 Y HA -0.038 4.512 4.550 -0.000 0.000 0.286 30 Y C 2.174 177.986 175.900 -0.147 0.000 1.145 30 Y CA 1.221 59.176 58.100 -0.242 0.000 1.148 30 Y CB -0.543 37.727 38.460 -0.317 0.000 0.981 30 Y HN -0.020 nan 8.280 nan 0.000 0.507 31 L N -0.308 120.793 121.223 -0.202 0.000 2.093 31 L HA -0.243 4.097 4.340 -0.000 0.000 0.208 31 L C 2.517 179.103 176.870 -0.474 0.000 1.085 31 L CA 1.408 56.033 54.840 -0.359 0.000 0.755 31 L CB -0.784 41.151 42.059 -0.206 0.000 0.904 31 L HN 0.291 nan 8.230 nan 0.000 0.435 32 Q N 0.337 119.849 119.800 -0.481 0.000 2.002 32 Q HA -0.206 4.134 4.340 -0.000 0.000 0.204 32 Q C 2.408 177.817 176.000 -0.984 0.000 0.988 32 Q CA 2.233 57.534 55.803 -0.837 0.000 0.843 32 Q CB -0.301 28.011 28.738 -0.711 0.000 0.908 32 Q HN 0.615 nan 8.270 nan 0.000 0.420 33 S N 0.521 115.891 115.700 -0.549 0.000 2.469 33 S HA -0.076 4.394 4.470 -0.000 0.000 0.238 33 S C 1.875 176.305 174.600 -0.283 0.000 0.998 33 S CA 0.779 58.798 58.200 -0.303 0.000 0.957 33 S CB -0.247 62.884 63.200 -0.116 0.000 0.764 33 S HN 0.241 nan 8.310 nan 0.000 0.514 34 L N 0.300 121.272 121.223 -0.418 0.000 2.249 34 L HA 0.220 4.560 4.340 -0.000 0.000 0.207 34 L C 2.904 179.538 176.870 -0.394 0.000 1.090 34 L CA 0.748 55.351 54.840 -0.396 0.000 0.802 34 L CB -0.571 41.168 42.059 -0.535 0.000 0.947 34 L HN 0.417 nan 8.230 nan 0.000 0.453 35 A N -0.308 122.206 122.820 -0.511 0.000 1.840 35 A HA -0.196 4.124 4.320 -0.000 0.000 0.214 35 A C 2.006 179.336 177.584 -0.423 0.000 1.198 35 A CA 1.112 52.791 52.037 -0.596 0.000 0.608 35 A CB -0.834 17.684 19.000 -0.804 0.000 0.839 35 A HN 0.289 nan 8.150 nan 0.000 0.443 36 Y N 0.439 120.502 120.300 -0.394 0.000 2.228 36 Y HA -0.215 4.335 4.550 -0.000 0.000 0.285 36 Y C 2.450 178.386 175.900 0.060 0.000 1.178 36 Y CA 1.317 59.382 58.100 -0.060 0.000 1.202 36 Y CB -0.723 37.721 38.460 -0.027 0.000 0.974 36 Y HN 0.506 nan 8.280 nan 0.000 0.527 37 Q N 1.087 120.950 119.800 0.105 0.000 2.444 37 Q HA 0.009 4.348 4.340 -0.000 0.000 0.206 37 Q C -0.106 175.891 176.000 -0.005 0.000 0.948 37 Q CA 0.197 56.041 55.803 0.068 0.000 0.946 37 Q CB -0.368 28.378 28.738 0.012 0.000 1.027 37 Q HN 0.432 nan 8.270 nan 0.000 0.513 38 L N 1.467 122.627 121.223 -0.105 0.000 2.349 38 L HA 0.265 4.604 4.340 -0.000 0.000 0.275 38 L C -0.610 176.091 176.870 -0.282 0.000 1.115 38 L CA -0.466 54.120 54.840 -0.423 0.000 0.820 38 L CB 0.109 41.688 42.059 -0.800 0.000 1.135 38 L HN -0.015 nan 8.230 nan 0.000 0.445 39 F N 0.885 120.917 119.950 0.137 0.000 2.158 39 F HA -0.139 4.388 4.527 -0.000 0.000 0.514 39 F C 0.129 175.932 175.800 0.006 0.000 1.280 39 F CA 0.072 58.106 58.000 0.055 0.000 1.650 39 F CB -0.810 38.191 39.000 0.002 0.000 2.635 39 F HN 0.644 nan 8.300 nan 0.000 0.725 40 E N 2.767 123.034 120.200 0.111 0.000 2.166 40 E HA 0.450 4.800 4.350 -0.000 0.000 0.275 40 E C -0.002 176.560 176.600 -0.064 0.000 0.941 40 E CA -0.670 55.791 56.400 0.102 0.000 0.784 40 E CB 0.902 30.661 29.700 0.099 0.000 1.115 40 E HN 0.384 nan 8.360 nan 0.000 0.399 41 W N 3.274 124.626 121.300 0.087 0.000 1.879 41 W HA 0.186 4.846 4.660 -0.000 0.000 0.282 41 W C 0.065 176.598 176.519 0.023 0.000 0.854 41 W CA 0.762 58.134 57.345 0.044 0.000 1.088 41 W CB -0.028 29.455 29.460 0.038 0.000 1.192 41 W HN 0.616 nan 8.180 nan 0.000 0.501 42 E N 0.260 120.637 120.200 0.294 0.000 6.811 42 E HA -0.103 4.247 4.350 -0.000 0.000 0.350 42 E C -0.260 176.418 176.600 0.130 0.000 0.892 42 E CA 0.053 56.542 56.400 0.149 0.000 1.978 42 E CB -1.082 28.663 29.700 0.076 0.000 0.888 42 E HN 0.479 nan 8.360 nan 0.000 0.358 43 N N 1.636 120.388 118.700 0.087 0.000 1.308 43 N HA -0.202 4.538 4.740 -0.000 0.000 0.165 43 N C -0.525 175.016 175.510 0.052 0.000 0.874 43 N CA 0.925 54.005 53.050 0.050 0.000 1.035 43 N CB -0.882 37.625 38.487 0.034 0.000 1.338 43 N HN 0.929 nan 8.380 nan 0.000 0.503 44 L N 0.425 121.662 121.223 0.024 0.000 2.456 44 L HA -0.093 4.247 4.340 -0.000 0.000 0.574 44 L C -2.141 174.702 176.870 -0.046 0.000 1.000 44 L CA -0.448 54.398 54.840 0.009 0.000 1.269 44 L CB -0.591 41.489 42.059 0.035 0.000 1.865 44 L HN 0.566 nan 8.230 nan 0.000 0.941 45 P HA -0.047 nan 4.420 nan 0.000 0.266 45 P C -1.944 175.320 177.300 -0.059 0.000 1.180 45 P CA -0.730 62.267 63.100 -0.170 0.000 0.765 45 P CB -0.061 31.387 31.700 -0.420 0.000 0.806 46 P HA -0.105 nan 4.420 nan 0.000 0.236 46 P C 1.004 178.296 177.300 -0.013 0.000 1.172 46 P CA 1.182 64.277 63.100 -0.010 0.000 0.759 46 P CB -0.546 31.153 31.700 -0.001 0.000 0.843 47 T N -4.123 110.426 114.554 -0.008 0.000 3.107 47 T HA 0.209 4.558 4.350 -0.000 0.000 0.249 47 T C 0.566 175.218 174.700 -0.079 0.000 1.096 47 T CA -0.214 61.870 62.100 -0.027 0.000 1.012 47 T CB -0.358 68.518 68.868 0.013 0.000 0.977 47 T HN -0.162 nan 8.240 nan 0.000 0.527 48 I N 2.764 123.293 120.570 -0.068 0.000 2.404 48 I HA 0.380 4.549 4.170 -0.000 0.000 0.293 48 I C -0.192 175.884 176.117 -0.068 0.000 0.992 48 I CA -1.447 59.796 61.300 -0.095 0.000 1.149 48 I CB 1.649 39.621 38.000 -0.048 0.000 1.315 48 I HN 0.082 nan 8.210 nan 0.000 0.446 49 N N 8.870 127.521 118.700 -0.081 0.000 2.482 49 N HA 0.181 4.921 4.740 -0.000 0.000 0.242 49 N C -1.712 173.817 175.510 0.031 0.000 1.100 49 N CA -1.870 51.173 53.050 -0.011 0.000 0.946 49 N CB 1.128 39.616 38.487 0.001 0.000 1.227 49 N HN 0.314 nan 8.380 nan 0.000 0.508 50 P HA -0.214 nan 4.420 nan 0.000 0.217 50 P C 1.355 178.692 177.300 0.061 0.000 1.151 50 P CA 1.156 64.247 63.100 -0.015 0.000 0.849 50 P CB 0.338 32.072 31.700 0.058 0.000 0.787 51 S N -0.555 115.206 115.700 0.102 0.000 2.343 51 S HA -0.207 4.263 4.470 -0.000 0.000 0.219 51 S C 1.992 176.651 174.600 0.098 0.000 1.033 51 S CA 1.170 59.435 58.200 0.109 0.000 1.014 51 S CB -1.510 61.753 63.200 0.104 0.000 0.915 51 S HN 0.115 nan 8.310 nan 0.000 0.435 52 F N 2.046 121.982 119.950 -0.023 0.000 2.120 52 F HA -0.079 4.448 4.527 -0.000 0.000 0.300 52 F C 2.171 177.952 175.800 -0.030 0.000 1.095 52 F CA 1.716 59.700 58.000 -0.027 0.000 1.249 52 F CB -0.328 38.659 39.000 -0.021 0.000 0.995 52 F HN 0.262 nan 8.300 nan 0.000 0.480 53 L N 0.577 121.979 121.223 0.298 0.000 1.963 53 L HA -0.270 4.070 4.340 -0.000 0.000 0.220 53 L C 2.464 179.347 176.870 0.022 0.000 1.076 53 L CA 2.231 57.146 54.840 0.124 0.000 0.772 53 L CB -0.862 41.113 42.059 -0.141 0.000 0.892 53 L HN 0.238 nan 8.230 nan 0.000 0.435 54 E N 0.025 120.260 120.200 0.058 0.000 2.047 54 E HA -0.200 4.150 4.350 -0.000 0.000 0.191 54 E C 2.082 178.669 176.600 -0.020 0.000 0.987 54 E CA 0.950 57.429 56.400 0.130 0.000 0.799 54 E CB -0.177 29.706 29.700 0.305 0.000 0.752 54 E HN 0.514 nan 8.360 nan 0.000 0.449 55 K N 0.595 120.866 120.400 -0.213 0.000 2.113 55 K HA -0.114 4.206 4.320 -0.000 0.000 0.208 55 K C 2.399 178.763 176.600 -0.393 0.000 1.047 55 K CA 1.094 57.013 56.287 -0.613 0.000 0.928 55 K CB -0.242 31.894 32.500 -0.606 0.000 0.716 55 K HN -0.059 nan 8.250 nan 0.000 0.446 56 S N 1.099 116.610 115.700 -0.315 0.000 2.356 56 S HA -0.077 4.393 4.470 -0.000 0.000 0.223 56 S C 1.997 176.644 174.600 0.079 0.000 1.032 56 S CA 0.951 59.055 58.200 -0.160 0.000 1.005 56 S CB -0.148 62.875 63.200 -0.296 0.000 0.867 56 S HN 0.184 nan 8.310 nan 0.000 0.449 57 I N 0.727 121.319 120.570 0.037 0.000 2.179 57 I HA -0.226 3.944 4.170 -0.000 0.000 0.242 57 I C 2.427 178.563 176.117 0.031 0.000 1.088 57 I CA 1.332 62.668 61.300 0.060 0.000 1.357 57 I CB -0.553 37.459 38.000 0.021 0.000 1.051 57 I HN 0.362 nan 8.210 nan 0.000 0.409 58 H N 1.147 120.266 119.070 0.081 0.000 2.253 58 H HA -0.091 4.465 4.556 -0.000 0.000 0.296 58 H C 0.956 176.299 175.328 0.026 0.000 1.074 58 H CA 1.014 57.126 56.048 0.108 0.000 1.263 58 H CB -0.536 29.355 29.762 0.215 0.000 1.363 58 H HN 0.414 nan 8.280 nan 0.000 0.489 59 Q N -0.311 119.492 119.800 0.006 0.000 2.395 59 Q HA 0.075 4.415 4.340 -0.000 0.000 0.271 59 Q C 0.240 176.023 176.000 -0.362 0.000 1.026 59 Q CA 0.488 56.072 55.803 -0.366 0.000 0.900 59 Q CB 0.562 28.884 28.738 -0.694 0.000 1.266 59 Q HN 0.337 nan 8.270 nan 0.000 0.430 60 F N -0.441 119.481 119.950 -0.047 0.000 2.544 60 F HA -0.389 4.138 4.527 -0.000 0.000 0.702 60 F C 1.348 176.973 175.800 -0.293 0.000 0.487 60 F CA 1.008 58.884 58.000 -0.207 0.000 0.774 60 F CB -1.622 37.219 39.000 -0.266 0.000 1.639 60 F HN 0.795 nan 8.300 nan 0.000 0.268 61 G N -0.299 108.511 108.800 0.016 0.000 2.184 61 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.206 61 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.206 61 G C -0.263 174.747 174.900 0.183 0.000 0.995 61 G CA 0.241 45.388 45.100 0.078 0.000 0.651 61 G HN 1.485 nan 8.290 nan 0.000 0.511 62 Y N -3.438 117.034 120.300 0.286 0.000 2.788 62 Y HA 0.776 5.326 4.550 -0.000 0.000 0.335 62 Y C -1.136 174.833 175.900 0.115 0.000 1.287 62 Y CA -1.285 56.921 58.100 0.177 0.000 1.068 62 Y CB 1.583 40.180 38.460 0.229 0.000 1.340 62 Y HN 0.890 nan 8.280 nan 0.000 0.449 63 V N 0.937 121.037 119.914 0.310 0.000 2.903 63 V HA 0.667 4.787 4.120 -0.000 0.000 0.289 63 V C -0.612 175.340 176.094 -0.237 0.000 1.355 63 V CA 0.019 62.419 62.300 0.167 0.000 0.953 63 V CB 1.668 33.588 31.823 0.162 0.000 1.102 63 V HN 1.381 nan 8.190 nan 0.000 0.435 64 G N 4.316 112.721 108.800 -0.659 0.000 2.370 64 G HA2 0.527 4.487 3.960 -0.000 0.000 0.272 64 G HA3 0.527 4.487 3.960 -0.000 0.000 0.272 64 G C -1.066 173.743 174.900 -0.151 0.000 1.208 64 G CA -0.254 44.136 45.100 -1.183 0.000 0.856 64 G HN 0.823 nan 8.290 nan 0.000 0.500 65 F N 3.906 123.809 119.950 -0.079 0.000 2.307 65 F HA 0.489 5.016 4.527 -0.000 0.000 0.369 65 F C -0.817 175.086 175.800 0.172 0.000 1.076 65 F CA -1.241 56.789 58.000 0.049 0.000 1.149 65 F CB 0.585 39.566 39.000 -0.032 0.000 1.410 65 F HN 0.460 nan 8.300 nan 0.000 0.481 66 Y N 5.359 125.630 120.300 -0.049 0.000 2.360 66 Y HA 0.342 4.892 4.550 -0.000 0.000 0.337 66 Y C -0.212 175.475 175.900 -0.356 0.000 1.039 66 Y CA -0.885 57.053 58.100 -0.271 0.000 1.109 66 Y CB 1.098 39.223 38.460 -0.559 0.000 1.201 66 Y HN 0.414 nan 8.280 nan 0.000 0.458 67 K N 6.471 126.461 120.400 -0.682 0.000 2.319 67 K HA 0.065 4.384 4.320 -0.000 0.000 0.237 67 K C -0.546 175.876 176.600 -0.297 0.000 1.113 67 K CA -0.402 55.540 56.287 -0.575 0.000 1.072 67 K CB -0.116 31.928 32.500 -0.760 0.000 1.734 67 K HN 0.813 nan 8.250 nan 0.000 0.429 68 D N 3.903 124.399 120.400 0.161 0.000 2.506 68 D HA -0.042 4.598 4.640 -0.000 0.000 0.234 68 D C -1.328 174.995 176.300 0.037 0.000 1.143 68 D CA -1.094 53.078 54.000 0.287 0.000 0.871 68 D CB 1.423 42.367 40.800 0.239 0.000 1.190 68 D HN 0.291 nan 8.370 nan 0.000 0.459 69 P HA -0.094 nan 4.420 nan 0.000 0.222 69 P C 1.506 178.791 177.300 -0.026 0.000 1.153 69 P CA 0.480 63.569 63.100 -0.018 0.000 0.798 69 P CB 0.425 32.125 31.700 0.000 0.000 0.796 70 V N 1.412 121.322 119.914 -0.005 0.000 2.331 70 V HA -0.086 4.034 4.120 -0.000 0.000 0.242 70 V C 2.406 178.495 176.094 -0.008 0.000 1.034 70 V CA 1.655 63.951 62.300 -0.007 0.000 1.027 70 V CB -0.926 30.897 31.823 0.000 0.000 0.667 70 V HN 0.053 nan 8.190 nan 0.000 0.457 71 I N -2.345 118.228 120.570 0.004 0.000 3.914 71 I HA 0.496 4.666 4.170 -0.000 0.000 0.333 71 I C 0.830 176.918 176.117 -0.050 0.000 1.449 71 I CA 0.399 61.690 61.300 -0.014 0.000 1.135 71 I CB 0.332 38.331 38.000 -0.002 0.000 1.073 71 I HN 0.287 nan 8.210 nan 0.000 0.401 72 S N 0.904 116.553 115.700 -0.086 0.000 3.521 72 S HA -0.275 4.195 4.470 -0.000 0.000 0.631 72 S C -0.135 174.304 174.600 -0.269 0.000 2.557 72 S CA 0.592 58.675 58.200 -0.194 0.000 3.244 72 S CB -1.260 61.899 63.200 -0.070 0.000 0.300 72 S HN 0.576 nan 8.310 nan 0.000 1.439 73 Y N 1.814 122.021 120.300 -0.155 0.000 2.544 73 Y HA 0.548 5.098 4.550 -0.000 0.000 0.330 73 Y C 0.825 176.507 175.900 -0.365 0.000 1.136 73 Y CA 0.714 58.630 58.100 -0.308 0.000 1.417 73 Y CB 0.147 38.426 38.460 -0.301 0.000 1.229 73 Y HN 0.592 nan 8.280 nan 0.000 0.532 74 I N 1.776 122.143 120.570 -0.339 0.000 3.042 74 I HA 0.816 4.986 4.170 -0.000 0.000 0.310 74 I C -1.157 174.722 176.117 -0.396 0.000 1.117 74 I CA -1.277 59.797 61.300 -0.377 0.000 1.003 74 I CB 1.950 39.666 38.000 -0.473 0.000 1.228 74 I HN 0.590 nan 8.210 nan 0.000 0.443 75 A N 5.110 127.724 122.820 -0.342 0.000 2.360 75 A HA 0.613 4.933 4.320 -0.000 0.000 0.309 75 A C -0.720 176.826 177.584 -0.063 0.000 1.311 75 A CA -0.498 51.454 52.037 -0.141 0.000 0.805 75 A CB -0.002 18.960 19.000 -0.063 0.000 1.144 75 A HN 0.763 nan 8.150 nan 0.000 0.486 76 C N 1.219 120.595 119.300 0.126 0.000 2.493 76 C HA 0.680 5.140 4.460 -0.000 0.000 0.326 76 C C -0.201 175.051 174.990 0.437 0.000 1.200 76 C CA -1.269 57.907 59.018 0.263 0.000 1.739 76 C CB 1.261 29.182 27.740 0.302 0.000 2.300 76 C HN 0.703 nan 8.230 nan 0.000 0.500 77 N N 1.688 120.597 118.700 0.348 0.000 2.469 77 N HA 0.435 5.175 4.740 -0.000 0.000 0.239 77 N C 0.423 175.942 175.510 0.016 0.000 1.053 77 N CA 0.358 53.498 53.050 0.151 0.000 0.937 77 N CB 1.668 40.098 38.487 -0.096 0.000 1.163 77 N HN 1.050 nan 8.380 nan 0.000 0.509 78 G N 0.565 109.306 108.800 -0.097 0.000 3.039 78 G HA2 0.722 4.682 3.960 -0.000 0.000 0.159 78 G HA3 0.722 4.682 3.960 -0.000 0.000 0.159 78 G C -1.201 173.331 174.900 -0.614 0.000 1.284 78 G CA -0.514 44.120 45.100 -0.778 0.000 0.996 78 G HN 0.472 nan 8.290 nan 0.000 0.592 79 A N -0.281 122.053 122.820 -0.810 0.000 2.768 79 A HA 0.573 4.892 4.320 -0.000 0.000 0.299 79 A C -0.161 177.203 177.584 -0.367 0.000 1.171 79 A CA -0.536 51.283 52.037 -0.363 0.000 0.759 79 A CB 0.072 18.959 19.000 -0.189 0.000 1.267 79 A HN 0.607 nan 8.150 nan 0.000 0.421 80 L N 2.069 123.089 121.223 -0.339 0.000 2.837 80 L HA 0.014 4.354 4.340 -0.000 0.000 0.300 80 L C 0.845 177.662 176.870 -0.088 0.000 1.211 80 L CA 1.371 56.108 54.840 -0.173 0.000 0.890 80 L CB -0.107 41.914 42.059 -0.064 0.000 1.200 80 L HN 0.966 nan 8.230 nan 0.000 0.492 81 S N 1.443 117.110 115.700 -0.055 0.000 2.578 81 S HA 0.861 5.331 4.470 -0.000 0.000 0.272 81 S C -0.499 174.107 174.600 0.009 0.000 1.145 81 S CA -0.289 57.895 58.200 -0.025 0.000 0.835 81 S CB 1.950 65.118 63.200 -0.054 0.000 1.104 81 S HN 1.473 nan 8.310 nan 0.000 0.458 82 G N 0.556 109.366 108.800 0.016 0.000 2.459 82 G HA2 0.237 4.197 3.960 -0.000 0.000 0.685 82 G HA3 0.237 4.197 3.960 -0.000 0.000 0.685 82 G C -1.114 173.804 174.900 0.030 0.000 1.303 82 G CA -0.756 44.362 45.100 0.030 0.000 0.907 82 G HN 0.924 nan 8.290 nan 0.000 0.632 83 Q N 0.514 120.332 119.800 0.030 0.000 2.398 83 Q HA -0.016 4.324 4.340 -0.000 0.000 0.329 83 Q C 0.983 176.998 176.000 0.025 0.000 1.079 83 Q CA 0.543 56.360 55.803 0.024 0.000 1.041 83 Q CB 0.270 29.022 28.738 0.023 0.000 1.084 83 Q HN 0.519 nan 8.270 nan 0.000 0.386 84 R N 3.067 123.577 120.500 0.017 0.000 2.643 84 R HA 0.081 4.421 4.340 -0.000 0.000 0.270 84 R C 0.413 176.714 176.300 0.002 0.000 1.061 84 R CA 0.018 56.126 56.100 0.013 0.000 1.107 84 R CB 0.318 30.624 30.300 0.009 0.000 0.999 84 R HN 0.742 nan 8.270 nan 0.000 0.460 85 D N -0.324 120.073 120.400 -0.005 0.000 2.621 85 D HA 0.056 4.696 4.640 -0.000 0.000 0.255 85 D C 1.072 177.303 176.300 -0.116 0.000 1.122 85 D CA -0.719 53.254 54.000 -0.045 0.000 1.096 85 D CB 0.519 41.305 40.800 -0.023 0.000 1.282 85 D HN 0.076 nan 8.370 nan 0.000 0.619 86 V N -0.675 119.086 119.914 -0.255 0.000 2.511 86 V HA -0.257 3.863 4.120 -0.000 0.000 0.257 86 V C 0.600 176.410 176.094 -0.473 0.000 1.088 86 V CA 1.817 63.843 62.300 -0.456 0.000 1.098 86 V CB -1.149 30.212 31.823 -0.771 0.000 0.674 86 V HN 0.447 nan 8.190 nan 0.000 0.470 87 Y N -1.749 118.553 120.300 0.003 0.000 3.288 87 Y HA 0.405 4.955 4.550 -0.000 0.000 0.283 87 Y C 1.646 177.522 175.900 -0.039 0.000 1.866 87 Y CA -1.025 57.060 58.100 -0.024 0.000 0.808 87 Y CB -0.640 37.796 38.460 -0.041 0.000 1.331 87 Y HN -0.227 nan 8.280 nan 0.000 0.664 88 N N 0.126 118.914 118.700 0.147 0.000 2.158 88 N HA -0.028 4.712 4.740 -0.000 0.000 0.190 88 N C -0.044 175.477 175.510 0.019 0.000 1.060 88 N CA 1.039 54.099 53.050 0.017 0.000 0.872 88 N CB -0.501 37.933 38.487 -0.088 0.000 1.055 88 N HN 0.470 nan 8.380 nan 0.000 0.452 89 Q N -1.156 118.648 119.800 0.007 0.000 0.592 89 Q HA -0.254 4.086 4.340 -0.000 0.000 0.379 89 Q C -0.288 175.746 176.000 0.056 0.000 1.075 89 Q CA 0.988 56.810 55.803 0.032 0.000 0.308 89 Q CB -0.744 28.028 28.738 0.056 0.000 5.523 89 Q HN 0.640 nan 8.270 nan 0.000 0.358 90 A N -1.206 121.660 122.820 0.077 0.000 2.574 90 A HA 0.215 4.535 4.320 -0.000 0.000 0.170 90 A C 0.336 177.969 177.584 0.080 0.000 1.617 90 A CA 1.002 53.083 52.037 0.072 0.000 1.189 90 A CB 0.240 19.289 19.000 0.082 0.000 1.496 90 A HN 1.456 nan 8.150 nan 0.000 0.505 91 T N -1.181 113.436 114.554 0.105 0.000 3.558 91 T HA -0.003 4.347 4.350 -0.000 0.000 0.391 91 T C 0.006 174.779 174.700 0.121 0.000 0.766 91 T CA 0.900 63.071 62.100 0.118 0.000 1.951 91 T CB -2.662 66.260 68.868 0.090 0.000 1.743 91 T HN 1.925 nan 8.240 nan 0.000 0.688 92 V N 0.020 120.025 119.914 0.153 0.000 2.287 92 V HA 0.284 4.404 4.120 -0.000 0.000 0.281 92 V C -0.670 175.510 176.094 0.143 0.000 1.767 92 V CA -0.822 61.586 62.300 0.179 0.000 0.736 92 V CB 0.075 31.968 31.823 0.116 0.000 1.269 92 V HN 0.754 nan 8.190 nan 0.000 0.425 93 F N 5.764 125.689 119.950 -0.043 0.000 2.538 93 F HA 0.826 5.353 4.527 -0.000 0.000 0.325 93 F C 0.423 176.126 175.800 -0.161 0.000 1.066 93 F CA -0.609 57.165 58.000 -0.376 0.000 0.946 93 F CB 1.933 40.170 39.000 -1.271 0.000 1.199 93 F HN 0.455 nan 8.300 nan 0.000 0.473 94 R N 4.548 124.641 120.500 -0.678 0.000 2.547 94 R HA 0.450 4.790 4.340 -0.000 0.000 0.280 94 R C -0.871 175.215 176.300 -0.357 0.000 1.630 94 R CA -0.827 55.083 56.100 -0.317 0.000 1.470 94 R CB 1.181 31.350 30.300 -0.218 0.000 1.178 94 R HN 0.703 nan 8.270 nan 0.000 0.591 95 A N 1.935 124.693 122.820 -0.103 0.000 2.540 95 A HA 0.367 4.687 4.320 -0.000 0.000 0.264 95 A C 0.233 177.813 177.584 -0.007 0.000 1.080 95 A CA 0.333 52.402 52.037 0.054 0.000 0.776 95 A CB -0.017 19.229 19.000 0.411 0.000 1.011 95 A HN 0.708 nan 8.150 nan 0.000 0.514 96 A N 2.892 125.685 122.820 -0.046 0.000 2.371 96 A HA 0.902 5.222 4.320 -0.000 0.000 0.311 96 A C -0.059 177.530 177.584 0.007 0.000 1.068 96 A CA 0.177 52.193 52.037 -0.034 0.000 0.744 96 A CB 1.299 20.257 19.000 -0.069 0.000 1.239 96 A HN 2.576 nan 8.150 nan 0.000 0.435 97 S N 2.123 117.836 115.700 0.023 0.000 2.798 97 S HA 0.287 4.757 4.470 -0.000 0.000 0.277 97 S C -3.415 171.214 174.600 0.048 0.000 0.840 97 S CA -0.635 57.591 58.200 0.044 0.000 0.967 97 S CB 0.223 63.467 63.200 0.074 0.000 1.219 97 S HN 0.779 nan 8.310 nan 0.000 0.481 98 P HA 0.378 nan 4.420 nan 0.000 0.266 98 P C -0.278 177.057 177.300 0.059 0.000 1.195 98 P CA 0.554 63.678 63.100 0.040 0.000 0.768 98 P CB 0.157 31.881 31.700 0.039 0.000 0.838 99 V N 2.628 122.574 119.914 0.053 0.000 3.411 99 V HA -0.244 3.876 4.120 -0.000 0.000 0.484 99 V C -0.293 175.896 176.094 0.158 0.000 0.682 99 V CA 0.335 62.683 62.300 0.080 0.000 2.023 99 V CB -2.779 29.087 31.823 0.073 0.000 2.468 99 V HN 0.927 nan 8.190 nan 0.000 0.502 100 Y N 3.377 123.663 120.300 -0.022 0.000 2.680 100 Y HA -0.104 4.446 4.550 -0.000 0.000 0.041 100 Y C 0.355 176.241 175.900 -0.023 0.000 1.876 100 Y CA 1.358 59.440 58.100 -0.030 0.000 1.286 100 Y CB 0.070 38.512 38.460 -0.029 0.000 1.942 100 Y HN 0.962 nan 8.280 nan 0.000 0.280 101 Q N 4.784 124.349 119.800 -0.391 0.000 3.255 101 Q HA 0.526 4.866 4.340 -0.000 0.000 0.231 101 Q C -0.985 174.805 176.000 -0.351 0.000 0.935 101 Q CA -1.002 54.652 55.803 -0.249 0.000 0.714 101 Q CB 2.066 30.724 28.738 -0.133 0.000 1.345 101 Q HN 0.534 nan 8.270 nan 0.000 0.463 102 K N 1.143 121.306 120.400 -0.396 0.000 2.395 102 K HA 0.499 4.819 4.320 -0.000 0.000 0.245 102 K C -0.993 175.560 176.600 -0.078 0.000 1.017 102 K CA -0.474 55.615 56.287 -0.329 0.000 0.852 102 K CB 2.179 34.331 32.500 -0.580 0.000 1.311 102 K HN 0.457 nan 8.250 nan 0.000 0.452 103 E N 0.440 120.607 120.200 -0.055 0.000 2.299 103 E HA 0.335 4.685 4.350 -0.000 0.000 0.260 103 E C -0.740 176.020 176.600 0.267 0.000 0.944 103 E CA -0.793 55.701 56.400 0.156 0.000 0.815 103 E CB 1.005 30.750 29.700 0.075 0.000 1.252 103 E HN 0.255 nan 8.360 nan 0.000 0.418 104 F N 0.853 120.874 119.950 0.118 0.000 2.906 104 F HA 0.505 5.032 4.527 -0.000 0.000 0.191 104 F C -0.370 175.555 175.800 0.208 0.000 1.351 104 F CA -0.341 57.810 58.000 0.252 0.000 0.928 104 F CB 0.521 39.732 39.000 0.351 0.000 2.092 104 F HN 0.177 nan 8.300 nan 0.000 0.523 105 K N 0.575 121.276 120.400 0.502 0.000 2.362 105 K HA 0.227 4.547 4.320 -0.000 0.000 0.355 105 K C -1.810 174.985 176.600 0.325 0.000 1.434 105 K CA -0.143 56.321 56.287 0.295 0.000 1.207 105 K CB 0.118 32.738 32.500 0.200 0.000 1.428 105 K HN 0.237 nan 8.250 nan 0.000 0.457 106 L N 2.534 123.923 121.223 0.276 0.000 2.400 106 L HA 0.512 4.852 4.340 -0.000 0.000 0.264 106 L C 0.323 177.353 176.870 0.268 0.000 1.061 106 L CA -0.784 54.204 54.840 0.247 0.000 0.799 106 L CB 0.253 42.410 42.059 0.164 0.000 1.240 106 L HN 0.683 nan 8.230 nan 0.000 0.461 107 Y N 1.501 121.817 120.300 0.026 0.000 3.347 107 Y HA -0.258 4.292 4.550 -0.000 0.000 0.206 107 Y C 1.174 177.096 175.900 0.037 0.000 1.614 107 Y CA -0.155 57.899 58.100 -0.076 0.000 1.485 107 Y CB -1.885 36.482 38.460 -0.155 0.000 1.540 107 Y HN 0.791 nan 8.280 nan 0.000 0.530 108 N N 0.940 119.796 118.700 0.260 0.000 2.053 108 N HA -0.263 4.477 4.740 -0.000 0.000 0.200 108 N C 1.469 177.181 175.510 0.337 0.000 1.041 108 N CA 2.511 55.684 53.050 0.205 0.000 0.882 108 N CB -0.727 37.834 38.487 0.122 0.000 1.080 108 N HN 0.836 nan 8.380 nan 0.000 0.481 109 Y N -0.064 120.234 120.300 -0.004 0.000 1.841 109 Y HA -0.416 4.134 4.550 -0.000 0.000 0.211 109 Y C 1.756 177.584 175.900 -0.121 0.000 0.798 109 Y CA 0.802 58.871 58.100 -0.052 0.000 0.891 109 Y CB -0.823 37.628 38.460 -0.014 0.000 0.802 109 Y HN 0.205 nan 8.280 nan 0.000 0.815 110 R N 0.816 120.924 120.500 -0.653 0.000 0.578 110 R HA -0.038 4.302 4.340 -0.000 0.000 0.048 110 R C 1.060 176.836 176.300 -0.874 0.000 0.480 110 R CA 1.095 56.803 56.100 -0.653 0.000 2.166 110 R CB -0.624 29.348 30.300 -0.547 0.000 0.498 110 R HN 0.932 nan 8.270 nan 0.000 0.803 111 D N 0.332 120.240 120.400 -0.820 0.000 3.508 111 D HA -0.377 4.263 4.640 -0.000 0.000 0.499 111 D C 0.834 176.965 176.300 -0.281 0.000 0.539 111 D CA 2.278 55.959 54.000 -0.531 0.000 1.378 111 D CB -1.022 39.413 40.800 -0.608 0.000 0.364 111 D HN 0.516 nan 8.370 nan 0.000 0.248 112 M N 0.590 120.093 119.600 -0.161 0.000 2.216 112 M HA -0.072 4.408 4.480 -0.000 0.000 0.328 112 M C -0.140 176.122 176.300 -0.064 0.000 1.062 112 M CA 0.858 56.141 55.300 -0.028 0.000 1.012 112 M CB 0.311 32.958 32.600 0.077 0.000 1.622 112 M HN 0.277 nan 8.290 nan 0.000 0.448 113 K N 2.761 123.141 120.400 -0.035 0.000 3.529 113 K HA 0.138 4.458 4.320 -0.000 0.000 0.163 113 K C -0.390 176.198 176.600 -0.020 0.000 1.066 113 K CA 0.096 56.358 56.287 -0.042 0.000 0.748 113 K CB 0.035 32.498 32.500 -0.061 0.000 0.839 113 K HN 0.786 nan 8.250 nan 0.000 0.503 114 E N 0.943 121.142 120.200 -0.003 0.000 2.472 114 E HA 0.093 4.443 4.350 -0.000 0.000 0.196 114 E C -0.539 176.065 176.600 0.006 0.000 1.033 114 E CA 0.127 56.532 56.400 0.008 0.000 0.886 114 E CB 0.316 30.032 29.700 0.027 0.000 0.944 114 E HN 0.367 nan 8.360 nan 0.000 0.492 115 E N 0.822 121.018 120.200 -0.007 0.000 9.129 115 E HA -0.265 4.084 4.350 -0.000 0.000 0.468 115 E C -0.574 176.022 176.600 -0.007 0.000 1.365 115 E CA 1.554 57.945 56.400 -0.015 0.000 2.372 115 E CB -0.511 29.186 29.700 -0.005 0.000 1.025 115 E HN 0.533 nan 8.360 nan 0.000 0.292 116 D N -0.203 120.180 120.400 -0.029 0.000 2.823 116 D HA -0.222 4.418 4.640 -0.000 0.000 0.248 116 D C 1.007 177.257 176.300 -0.082 0.000 1.076 116 D CA 1.633 55.627 54.000 -0.009 0.000 0.760 116 D CB -1.210 39.632 40.800 0.070 0.000 1.065 116 D HN 0.560 nan 8.370 nan 0.000 0.432 117 M N 0.581 120.056 119.600 -0.207 0.000 6.672 117 M HA 0.160 4.640 4.480 -0.000 0.000 0.367 117 M C 1.480 177.664 176.300 -0.193 0.000 0.983 117 M CA 1.717 56.900 55.300 -0.196 0.000 1.060 117 M CB -0.965 31.502 32.600 -0.222 0.000 1.025 117 M HN 1.106 nan 8.290 nan 0.000 1.009 118 G N -1.219 107.396 108.800 -0.308 0.000 2.879 118 G HA2 0.213 4.173 3.960 -0.000 0.000 0.686 118 G HA3 0.213 4.173 3.960 -0.000 0.000 0.686 118 G C -1.113 173.936 174.900 0.248 0.000 1.115 118 G CA -0.517 44.557 45.100 -0.044 0.000 0.770 118 G HN 1.196 nan 8.290 nan 0.000 0.601 119 V N 2.406 122.508 119.914 0.314 0.000 2.891 119 V HA 0.668 4.788 4.120 -0.000 0.000 0.304 119 V C -0.083 175.963 176.094 -0.079 0.000 1.171 119 V CA -0.342 62.027 62.300 0.114 0.000 0.943 119 V CB 1.993 33.866 31.823 0.084 0.000 1.037 119 V HN 1.759 nan 8.190 nan 0.000 0.427 120 V N 6.576 126.306 119.914 -0.307 0.000 2.427 120 V HA 0.592 4.712 4.120 -0.000 0.000 0.286 120 V C -0.223 175.549 176.094 -0.536 0.000 1.034 120 V CA -0.250 61.699 62.300 -0.585 0.000 0.893 120 V CB 1.460 32.784 31.823 -0.832 0.000 0.982 120 V HN 0.709 nan 8.190 nan 0.000 0.452 121 I N 8.513 128.872 120.570 -0.352 0.000 2.287 121 I HA 0.314 4.484 4.170 -0.000 0.000 0.290 121 I C -0.459 175.580 176.117 -0.130 0.000 1.069 121 I CA -0.247 60.942 61.300 -0.186 0.000 1.237 121 I CB 0.322 38.316 38.000 -0.011 0.000 1.418 121 I HN 0.580 nan 8.210 nan 0.000 0.481 122 Y N 4.383 124.717 120.300 0.056 0.000 2.357 122 Y HA -0.016 4.534 4.550 -0.000 0.000 0.340 122 Y C 1.523 177.459 175.900 0.059 0.000 1.260 122 Y CA -0.056 58.097 58.100 0.088 0.000 1.425 122 Y CB 0.532 39.004 38.460 0.021 0.000 1.326 122 Y HN 0.505 nan 8.280 nan 0.000 0.580 123 N N 1.105 119.969 118.700 0.272 0.000 2.424 123 N HA -0.055 4.684 4.740 -0.000 0.000 0.178 123 N C -1.158 174.455 175.510 0.172 0.000 1.060 123 N CA 0.350 53.519 53.050 0.198 0.000 0.901 123 N CB 0.149 38.773 38.487 0.229 0.000 0.979 123 N HN 0.760 nan 8.380 nan 0.000 0.451 124 N N -1.360 117.385 118.700 0.076 0.000 3.127 124 N HA -0.021 4.719 4.740 -0.000 0.000 0.239 124 N C -1.073 174.364 175.510 -0.123 0.000 1.407 124 N CA -0.335 52.669 53.050 -0.077 0.000 0.891 124 N CB 0.274 38.663 38.487 -0.163 0.000 1.447 124 N HN 0.005 nan 8.380 nan 0.000 0.507 125 D N -1.073 119.227 120.400 -0.166 0.000 2.407 125 D HA -0.060 4.580 4.640 -0.000 0.000 0.234 125 D C 0.728 176.850 176.300 -0.296 0.000 1.029 125 D CA 0.907 54.784 54.000 -0.205 0.000 0.937 125 D CB 0.058 40.754 40.800 -0.173 0.000 0.882 125 D HN 0.334 nan 8.370 nan 0.000 0.531 126 M N -0.309 119.074 119.600 -0.360 0.000 2.347 126 M HA 0.446 4.926 4.480 -0.000 0.000 0.324 126 M C 0.305 176.098 176.300 -0.845 0.000 1.028 126 M CA -0.314 54.604 55.300 -0.637 0.000 0.988 126 M CB 0.384 32.575 32.600 -0.682 0.000 1.528 126 M HN 0.131 nan 8.290 nan 0.000 0.550 127 A N 0.856 123.422 122.820 -0.423 0.000 2.261 127 A HA -0.234 4.086 4.320 -0.000 0.000 0.282 127 A C -0.381 177.181 177.584 -0.036 0.000 1.403 127 A CA 0.891 52.841 52.037 -0.146 0.000 0.753 127 A CB -2.450 16.452 19.000 -0.165 0.000 1.125 127 A HN 0.540 nan 8.150 nan 0.000 0.358 128 F N -0.214 119.792 119.950 0.093 0.000 2.469 128 F HA 0.468 4.995 4.527 -0.000 0.000 0.332 128 F C -2.013 173.869 175.800 0.137 0.000 1.103 128 F CA -2.825 55.236 58.000 0.101 0.000 0.979 128 F CB 2.147 41.209 39.000 0.103 0.000 1.137 128 F HN 0.066 nan 8.300 nan 0.000 0.463 129 P HA 0.072 nan 4.420 nan 0.000 0.271 129 P C 0.239 177.691 177.300 0.253 0.000 1.226 129 P CA 0.202 63.423 63.100 0.201 0.000 0.765 129 P CB 0.935 32.687 31.700 0.087 0.000 0.835 130 T N 0.601 115.350 114.554 0.325 0.000 2.915 130 T HA -0.124 4.226 4.350 -0.000 0.000 0.269 130 T C 1.826 176.646 174.700 0.201 0.000 1.071 130 T CA 1.496 63.812 62.100 0.361 0.000 1.132 130 T CB -0.678 68.471 68.868 0.468 0.000 0.878 130 T HN 0.398 nan 8.240 nan 0.000 0.479 131 T N 2.515 117.152 114.554 0.138 0.000 2.685 131 T HA -0.116 4.234 4.350 -0.000 0.000 0.268 131 T C -0.431 174.303 174.700 0.057 0.000 1.034 131 T CA 1.635 63.771 62.100 0.059 0.000 1.149 131 T CB -0.928 67.949 68.868 0.015 0.000 0.860 131 T HN 0.439 nan 8.240 nan 0.000 0.449 132 P HA -0.034 nan 4.420 nan 0.000 0.215 132 P C 1.555 178.907 177.300 0.086 0.000 1.157 132 P CA 1.305 64.441 63.100 0.059 0.000 0.859 132 P CB -0.338 31.375 31.700 0.022 0.000 0.786 133 T N 0.786 115.408 114.554 0.114 0.000 2.803 133 T HA -0.078 4.272 4.350 -0.000 0.000 0.269 133 T C 1.819 176.609 174.700 0.150 0.000 1.052 133 T CA 1.021 63.196 62.100 0.125 0.000 1.136 133 T CB -0.696 68.270 68.868 0.163 0.000 0.864 133 T HN 0.080 nan 8.240 nan 0.000 0.467 134 L N 0.254 121.536 121.223 0.099 0.000 2.291 134 L HA 0.036 4.376 4.340 -0.000 0.000 0.214 134 L C 2.441 179.383 176.870 0.119 0.000 1.120 134 L CA 1.067 55.938 54.840 0.053 0.000 0.799 134 L CB -0.392 41.634 42.059 -0.055 0.000 0.925 134 L HN 0.314 nan 8.230 nan 0.000 0.446 135 E N -0.058 120.229 120.200 0.145 0.000 2.250 135 E HA -0.141 4.209 4.350 -0.000 0.000 0.192 135 E C 2.010 178.783 176.600 0.288 0.000 0.986 135 E CA 0.338 56.881 56.400 0.238 0.000 0.849 135 E CB 0.153 29.988 29.700 0.225 0.000 0.797 135 E HN 0.231 nan 8.360 nan 0.000 0.482 136 L N -0.059 121.282 121.223 0.196 0.000 2.056 136 L HA -0.099 4.241 4.340 -0.000 0.000 0.207 136 L C 1.658 178.566 176.870 0.064 0.000 1.078 136 L CA 1.717 56.613 54.840 0.094 0.000 0.749 136 L CB -0.206 41.877 42.059 0.041 0.000 0.901 136 L HN 0.009 nan 8.230 nan 0.000 0.433 137 F N -0.616 119.343 119.950 0.015 0.000 2.416 137 F HA 0.154 4.681 4.527 -0.000 0.000 0.296 137 F C 2.416 178.266 175.800 0.083 0.000 1.099 137 F CA 0.724 58.728 58.000 0.007 0.000 1.427 137 F CB -0.925 38.046 39.000 -0.049 0.000 1.079 137 F HN 0.140 nan 8.300 nan 0.000 0.536 138 A N 0.010 123.041 122.820 0.353 0.000 1.933 138 A HA -0.070 4.250 4.320 -0.000 0.000 0.218 138 A C 2.362 180.267 177.584 0.535 0.000 1.175 138 A CA 1.827 54.100 52.037 0.393 0.000 0.628 138 A CB -1.053 18.100 19.000 0.255 0.000 0.814 138 A HN 0.282 nan 8.150 nan 0.000 0.444 139 A N -1.261 121.864 122.820 0.508 0.000 1.975 139 A HA 0.036 4.356 4.320 -0.000 0.000 0.215 139 A C 1.946 179.566 177.584 0.061 0.000 1.170 139 A CA 1.200 53.377 52.037 0.234 0.000 0.656 139 A CB -0.278 18.651 19.000 -0.118 0.000 0.821 139 A HN 0.361 nan 8.150 nan 0.000 0.449 140 E N 0.413 120.616 120.200 0.005 0.000 2.085 140 E HA -0.159 4.191 4.350 -0.000 0.000 0.194 140 E C 1.954 178.515 176.600 -0.065 0.000 0.994 140 E CA 1.089 57.441 56.400 -0.080 0.000 0.801 140 E CB -0.325 29.272 29.700 -0.171 0.000 0.743 140 E HN 0.670 nan 8.360 nan 0.000 0.453 141 L N -0.042 121.137 121.223 -0.073 0.000 2.093 141 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 141 L C 2.496 179.281 176.870 -0.141 0.000 1.085 141 L CA 1.109 55.804 54.840 -0.242 0.000 0.755 141 L CB -0.419 41.221 42.059 -0.699 0.000 0.904 141 L HN 0.043 nan 8.230 nan 0.000 0.435 142 A N -0.841 122.028 122.820 0.083 0.000 2.015 142 A HA -0.183 4.137 4.320 -0.000 0.000 0.219 142 A C 2.282 179.909 177.584 0.072 0.000 1.163 142 A CA 1.300 53.486 52.037 0.247 0.000 0.646 142 A CB -0.307 18.955 19.000 0.436 0.000 0.806 142 A HN 0.376 nan 8.150 nan 0.000 0.448 143 E N -0.364 119.836 120.200 -0.001 0.000 2.112 143 E HA -0.062 4.288 4.350 -0.000 0.000 0.190 143 E C 1.918 178.473 176.600 -0.075 0.000 0.979 143 E CA 0.678 57.050 56.400 -0.047 0.000 0.814 143 E CB -0.105 29.555 29.700 -0.066 0.000 0.762 143 E HN 0.641 nan 8.360 nan 0.000 0.460 144 L N 0.798 121.968 121.223 -0.087 0.000 2.093 144 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 144 L C 2.533 179.317 176.870 -0.143 0.000 1.085 144 L CA 1.054 55.829 54.840 -0.108 0.000 0.755 144 L CB -0.232 41.765 42.059 -0.103 0.000 0.904 144 L HN -0.013 nan 8.230 nan 0.000 0.435 145 K N 0.200 120.499 120.400 -0.170 0.000 2.097 145 K HA -0.192 4.128 4.320 -0.000 0.000 0.205 145 K C 2.020 178.466 176.600 -0.257 0.000 1.050 145 K CA 1.358 57.469 56.287 -0.293 0.000 0.938 145 K CB -0.132 32.094 32.500 -0.458 0.000 0.718 145 K HN 0.088 nan 8.250 nan 0.000 0.442 146 E N 0.109 120.211 120.200 -0.163 0.000 2.274 146 E HA -0.069 4.281 4.350 -0.000 0.000 0.194 146 E C 1.713 178.251 176.600 -0.103 0.000 0.996 146 E CA 0.858 57.191 56.400 -0.112 0.000 0.840 146 E CB 0.084 29.750 29.700 -0.056 0.000 0.772 146 E HN 0.455 nan 8.360 nan 0.000 0.491 147 I N -0.089 120.413 120.570 -0.112 0.000 2.628 147 I HA -0.125 4.045 4.170 -0.000 0.000 0.255 147 I C 2.309 178.352 176.117 -0.124 0.000 1.119 147 I CA 0.307 61.544 61.300 -0.105 0.000 1.448 147 I CB -0.078 37.862 38.000 -0.100 0.000 1.133 147 I HN 0.007 nan 8.210 nan 0.000 0.438 148 I N 0.221 120.703 120.570 -0.147 0.000 2.226 148 I HA -0.286 3.884 4.170 -0.000 0.000 0.245 148 I C 2.676 178.706 176.117 -0.146 0.000 1.100 148 I CA 1.246 62.449 61.300 -0.162 0.000 1.374 148 I CB -0.315 37.578 38.000 -0.178 0.000 1.057 148 I HN 0.149 nan 8.210 nan 0.000 0.413 149 S N 0.155 115.765 115.700 -0.150 0.000 2.399 149 S HA -0.113 4.357 4.470 -0.000 0.000 0.231 149 S C 1.982 176.533 174.600 -0.083 0.000 1.022 149 S CA 1.010 59.138 58.200 -0.120 0.000 0.983 149 S CB -0.065 63.057 63.200 -0.130 0.000 0.803 149 S HN 0.215 nan 8.310 nan 0.000 0.480 150 V N 1.975 121.839 119.914 -0.084 0.000 2.255 150 V HA -0.132 3.988 4.120 -0.000 0.000 0.243 150 V C 2.251 178.305 176.094 -0.065 0.000 1.038 150 V CA 1.797 64.058 62.300 -0.065 0.000 1.008 150 V CB -0.881 30.904 31.823 -0.063 0.000 0.645 150 V HN 0.581 nan 8.190 nan 0.000 0.449 151 N N -0.202 118.443 118.700 -0.091 0.000 2.094 151 N HA -0.275 4.465 4.740 -0.000 0.000 0.191 151 N C 1.954 177.420 175.510 -0.073 0.000 1.023 151 N CA 1.908 54.896 53.050 -0.104 0.000 0.857 151 N CB 0.023 38.403 38.487 -0.178 0.000 1.013 151 N HN 0.623 nan 8.380 nan 0.000 0.426 152 Q N 0.442 120.202 119.800 -0.066 0.000 1.975 152 Q HA -0.089 4.251 4.340 -0.000 0.000 0.205 152 Q C 1.657 177.667 176.000 0.017 0.000 0.990 152 Q CA 1.166 56.972 55.803 0.005 0.000 0.845 152 Q CB -0.307 28.428 28.738 -0.004 0.000 0.913 152 Q HN 0.435 nan 8.270 nan 0.000 0.420 153 N N 0.361 119.056 118.700 -0.008 0.000 2.513 153 N HA -0.125 4.615 4.740 -0.000 0.000 0.187 153 N C 1.471 176.979 175.510 -0.002 0.000 1.056 153 N CA 0.907 53.954 53.050 -0.005 0.000 0.907 153 N CB 0.009 38.487 38.487 -0.014 0.000 0.954 153 N HN 0.248 nan 8.380 nan 0.000 0.445 154 A N 0.951 123.770 122.820 -0.003 0.000 1.968 154 A HA -0.085 4.235 4.320 -0.000 0.000 0.217 154 A C 1.898 179.494 177.584 0.019 0.000 1.169 154 A CA 0.763 52.800 52.037 -0.001 0.000 0.638 154 A CB -0.047 18.947 19.000 -0.012 0.000 0.812 154 A HN 0.153 nan 8.150 nan 0.000 0.446 155 Q N 0.216 120.043 119.800 0.044 0.000 2.541 155 Q HA -0.039 4.301 4.340 -0.000 0.000 0.215 155 Q C 0.944 176.961 176.000 0.027 0.000 0.977 155 Q CA 0.838 56.675 55.803 0.058 0.000 0.934 155 Q CB -0.383 28.415 28.738 0.101 0.000 0.988 155 Q HN 0.660 nan 8.270 nan 0.000 0.521 156 K N 0.601 121.010 120.400 0.015 0.000 2.444 156 K HA 0.010 4.330 4.320 -0.000 0.000 0.193 156 K C 0.307 176.904 176.600 -0.004 0.000 1.024 156 K CA 0.777 57.066 56.287 0.003 0.000 1.077 156 K CB 0.544 33.043 32.500 -0.001 0.000 0.833 156 K HN 0.199 nan 8.250 nan 0.000 0.517 157 T N -1.022 113.531 114.554 -0.001 0.000 3.967 157 T HA 0.193 4.543 4.350 -0.000 0.000 0.262 157 T C -2.821 171.880 174.700 0.002 0.000 0.966 157 T CA -1.319 60.777 62.100 -0.006 0.000 1.169 157 T CB 0.588 69.447 68.868 -0.014 0.000 1.038 157 T HN -0.138 nan 8.240 nan 0.000 0.541 158 P HA 0.555 nan 4.420 nan 0.000 0.284 158 P C -0.197 177.115 177.300 0.021 0.000 1.253 158 P CA -0.140 62.971 63.100 0.019 0.000 0.800 158 P CB 1.582 33.294 31.700 0.021 0.000 0.961 159 V N 1.563 121.499 119.914 0.038 0.000 3.322 159 V HA -0.202 3.918 4.120 -0.000 0.000 0.477 159 V C -0.339 175.782 176.094 0.046 0.000 0.682 159 V CA 0.288 62.618 62.300 0.050 0.000 2.020 159 V CB -1.345 30.497 31.823 0.032 0.000 2.473 159 V HN 0.680 nan 8.190 nan 0.000 0.500 160 L N 5.923 127.204 121.223 0.097 0.000 2.371 160 L HA 0.827 5.167 4.340 -0.000 0.000 0.262 160 L C -0.857 176.115 176.870 0.169 0.000 1.006 160 L CA -0.987 53.903 54.840 0.084 0.000 0.818 160 L CB 2.272 44.360 42.059 0.049 0.000 1.354 160 L HN 0.718 nan 8.230 nan 0.000 0.415 161 I N 3.511 124.154 120.570 0.122 0.000 2.512 161 I HA 0.399 4.569 4.170 -0.000 0.000 0.287 161 I C -0.547 175.650 176.117 0.133 0.000 1.069 161 I CA -0.581 60.805 61.300 0.144 0.000 1.056 161 I CB 2.116 40.157 38.000 0.069 0.000 1.229 161 I HN 0.555 nan 8.210 nan 0.000 0.429 162 R N 5.057 125.688 120.500 0.219 0.000 2.254 162 R HA 0.663 5.003 4.340 -0.000 0.000 0.318 162 R C -0.469 175.894 176.300 0.104 0.000 1.031 162 R CA -0.328 55.871 56.100 0.165 0.000 0.905 162 R CB 1.319 31.779 30.300 0.267 0.000 1.050 162 R HN 0.764 nan 8.270 nan 0.000 0.456 163 A N 4.747 127.602 122.820 0.057 0.000 2.736 163 A HA 0.114 4.434 4.320 -0.000 0.000 0.335 163 A C 0.418 178.046 177.584 0.074 0.000 1.446 163 A CA -0.540 51.526 52.037 0.047 0.000 1.028 163 A CB -0.289 18.700 19.000 -0.020 0.000 1.154 163 A HN 1.051 nan 8.150 nan 0.000 0.507 164 N N 1.121 119.879 118.700 0.098 0.000 2.575 164 N HA -0.034 4.706 4.740 -0.000 0.000 0.192 164 N C -0.975 174.594 175.510 0.098 0.000 1.200 164 N CA 0.346 53.450 53.050 0.089 0.000 0.897 164 N CB 0.137 38.676 38.487 0.088 0.000 0.990 164 N HN 0.708 nan 8.380 nan 0.000 0.449 165 D N -0.771 119.706 120.400 0.129 0.000 2.688 165 D HA 0.160 4.800 4.640 -0.000 0.000 0.210 165 D C -1.515 174.898 176.300 0.189 0.000 1.333 165 D CA -0.507 53.582 54.000 0.148 0.000 0.920 165 D CB 0.954 41.854 40.800 0.166 0.000 1.554 165 D HN -0.033 nan 8.370 nan 0.000 0.579 166 N N 1.634 120.410 118.700 0.127 0.000 2.644 166 N HA 0.150 4.890 4.740 -0.000 0.000 0.313 166 N C 0.593 176.139 175.510 0.060 0.000 1.863 166 N CA -0.302 52.813 53.050 0.109 0.000 0.918 166 N CB 0.378 38.897 38.487 0.054 0.000 1.320 166 N HN 0.333 nan 8.380 nan 0.000 0.490 167 N N 0.338 119.078 118.700 0.067 0.000 2.005 167 N HA -0.168 4.572 4.740 -0.000 0.000 0.194 167 N C 0.456 175.922 175.510 -0.073 0.000 1.088 167 N CA 1.492 54.569 53.050 0.044 0.000 0.889 167 N CB 0.294 38.917 38.487 0.228 0.000 1.069 167 N HN 0.303 nan 8.380 nan 0.000 0.444 168 Q N 0.138 119.716 119.800 -0.369 0.000 2.112 168 Q HA 0.348 4.688 4.340 -0.000 0.000 0.222 168 Q C -0.985 174.810 176.000 -0.341 0.000 0.798 168 Q CA -0.173 55.466 55.803 -0.275 0.000 1.060 168 Q CB 0.404 29.071 28.738 -0.118 0.000 1.184 168 Q HN 0.430 nan 8.270 nan 0.000 0.475 169 L N 1.275 122.294 121.223 -0.341 0.000 2.562 169 L HA 0.401 4.741 4.340 -0.000 0.000 0.266 169 L C -1.099 175.904 176.870 0.222 0.000 0.949 169 L CA -0.260 54.540 54.840 -0.067 0.000 0.879 169 L CB 1.930 43.908 42.059 -0.134 0.000 1.278 169 L HN 0.055 nan 8.230 nan 0.000 0.404 170 S N 4.085 119.860 115.700 0.125 0.000 2.537 170 S HA 0.664 5.134 4.470 -0.000 0.000 0.301 170 S C 0.029 174.547 174.600 -0.136 0.000 1.092 170 S CA -0.880 57.325 58.200 0.008 0.000 1.048 170 S CB 2.067 65.255 63.200 -0.020 0.000 1.053 170 S HN 0.572 nan 8.310 nan 0.000 0.501 171 L N 1.747 122.716 121.223 -0.423 0.000 2.348 171 L HA 0.220 4.560 4.340 -0.000 0.000 0.200 171 L C 1.715 178.554 176.870 -0.051 0.000 1.154 171 L CA 0.200 54.824 54.840 -0.360 0.000 0.856 171 L CB -0.198 41.681 42.059 -0.301 0.000 1.297 171 L HN 1.067 nan 8.230 nan 0.000 0.550 172 K N -1.147 119.389 120.400 0.227 0.000 8.623 172 K HA -0.315 4.005 4.320 -0.000 0.000 0.494 172 K C 1.608 178.222 176.600 0.024 0.000 0.366 172 K CA 2.131 58.492 56.287 0.124 0.000 1.954 172 K CB -1.268 31.225 32.500 -0.012 0.000 0.699 172 K HN 0.574 nan 8.250 nan 0.000 0.968 173 Q N 0.435 120.224 119.800 -0.019 0.000 2.079 173 Q HA 0.028 4.368 4.340 -0.000 0.000 0.200 173 Q C 2.078 178.046 176.000 -0.054 0.000 0.974 173 Q CA 1.914 57.697 55.803 -0.033 0.000 0.840 173 Q CB -0.175 28.551 28.738 -0.019 0.000 0.898 173 Q HN 0.407 nan 8.270 nan 0.000 0.430 174 V N 0.251 120.122 119.914 -0.071 0.000 2.568 174 V HA -0.261 3.859 4.120 -0.000 0.000 0.253 174 V C 1.816 177.762 176.094 -0.246 0.000 1.072 174 V CA 1.576 63.798 62.300 -0.130 0.000 1.084 174 V CB -0.685 31.045 31.823 -0.155 0.000 0.676 174 V HN 0.337 nan 8.190 nan 0.000 0.469 175 Y N 0.194 120.368 120.300 -0.209 0.000 2.286 175 Y HA -0.064 4.486 4.550 -0.000 0.000 0.293 175 Y C 2.587 178.039 175.900 -0.747 0.000 1.124 175 Y CA 1.201 59.016 58.100 -0.474 0.000 1.178 175 Y CB -0.193 37.984 38.460 -0.471 0.000 1.010 175 Y HN 0.281 nan 8.280 nan 0.000 0.536 176 N N 0.302 118.848 118.700 -0.258 0.000 2.120 176 N HA -0.201 4.539 4.740 -0.000 0.000 0.188 176 N C 1.677 177.127 175.510 -0.099 0.000 1.024 176 N CA 1.353 54.282 53.050 -0.200 0.000 0.852 176 N CB -0.479 37.953 38.487 -0.092 0.000 1.003 176 N HN 0.505 nan 8.380 nan 0.000 0.424 177 Q N -0.010 119.752 119.800 -0.063 0.000 2.133 177 Q HA -0.131 4.209 4.340 -0.000 0.000 0.208 177 Q C -0.096 175.969 176.000 0.108 0.000 0.991 177 Q CA 0.757 56.566 55.803 0.010 0.000 0.867 177 Q CB -0.273 28.461 28.738 -0.007 0.000 0.911 177 Q HN 0.482 nan 8.270 nan 0.000 0.417 178 Y N 0.660 120.964 120.300 0.008 0.000 2.976 178 Y HA -0.357 4.193 4.550 -0.000 0.000 0.209 178 Y C 1.033 176.937 175.900 0.008 0.000 1.200 178 Y CA -0.326 57.786 58.100 0.021 0.000 0.840 178 Y CB -0.968 37.523 38.460 0.052 0.000 1.185 178 Y HN 0.363 nan 8.280 nan 0.000 0.445 179 E N 0.711 120.999 120.200 0.147 0.000 2.072 179 E HA -0.307 4.043 4.350 -0.000 0.000 0.218 179 E C 2.143 178.768 176.600 0.042 0.000 1.051 179 E CA 1.550 57.993 56.400 0.071 0.000 0.880 179 E CB -0.400 29.325 29.700 0.042 0.000 0.783 179 E HN 0.873 nan 8.360 nan 0.000 0.473 180 G N 0.023 108.833 108.800 0.017 0.000 2.268 180 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.240 180 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.240 180 G C 0.906 175.798 174.900 -0.013 0.000 1.010 180 G CA 0.532 45.617 45.100 -0.025 0.000 0.618 180 G HN 0.162 nan 8.290 nan 0.000 0.516 181 N N 1.164 119.864 118.700 0.001 0.000 2.109 181 N HA 0.295 5.035 4.740 -0.000 0.000 0.188 181 N C 1.240 176.750 175.510 0.001 0.000 1.034 181 N CA 1.746 54.797 53.050 0.001 0.000 0.846 181 N CB -0.097 38.394 38.487 0.006 0.000 1.010 181 N HN 1.058 nan 8.380 nan 0.000 0.425 182 A N 0.891 123.714 122.820 0.005 0.000 2.483 182 A HA 0.625 4.945 4.320 -0.000 0.000 0.286 182 A C -2.400 175.188 177.584 0.008 0.000 1.207 182 A CA -1.146 50.893 52.037 0.005 0.000 0.764 182 A CB 0.394 19.397 19.000 0.005 0.000 1.341 182 A HN -0.057 nan 8.150 nan 0.000 0.428 183 P HA 0.254 nan 4.420 nan 0.000 0.269 183 P C -0.267 177.041 177.300 0.013 0.000 1.217 183 P CA -0.066 63.043 63.100 0.016 0.000 0.783 183 P CB 0.185 31.895 31.700 0.017 0.000 0.898 184 V N 2.645 122.566 119.914 0.012 0.000 2.673 184 V HA 0.025 4.145 4.120 -0.000 0.000 0.303 184 V C 0.861 176.949 176.094 -0.010 0.000 1.046 184 V CA 0.530 62.811 62.300 -0.032 0.000 1.126 184 V CB -0.319 31.439 31.823 -0.107 0.000 0.934 184 V HN 0.325 nan 8.190 nan 0.000 0.487 185 I N 5.165 125.732 120.570 -0.006 0.000 2.439 185 I HA 0.315 4.485 4.170 -0.000 0.000 0.285 185 I C -0.959 175.222 176.117 0.107 0.000 1.021 185 I CA -0.336 60.987 61.300 0.040 0.000 1.091 185 I CB 1.633 39.646 38.000 0.022 0.000 1.242 185 I HN 0.488 nan 8.210 nan 0.000 0.439 186 F N 7.339 127.260 119.950 -0.047 0.000 2.350 186 F HA 0.717 5.244 4.527 -0.000 0.000 0.365 186 F C -0.069 175.734 175.800 0.005 0.000 1.122 186 F CA -1.197 56.784 58.000 -0.032 0.000 1.139 186 F CB 0.731 39.720 39.000 -0.018 0.000 1.220 186 F HN 0.432 nan 8.300 nan 0.000 0.499 187 A N 4.871 127.565 122.820 -0.209 0.000 2.335 187 A HA 0.551 4.871 4.320 -0.000 0.000 0.304 187 A C -0.770 176.682 177.584 -0.220 0.000 1.118 187 A CA -0.324 51.581 52.037 -0.221 0.000 0.757 187 A CB 0.463 19.414 19.000 -0.082 0.000 1.188 187 A HN 0.866 nan 8.150 nan 0.000 0.460 188 H N 1.297 120.137 119.070 -0.383 0.000 3.650 188 H HA 0.168 4.724 4.556 -0.000 0.000 0.260 188 H C 0.724 175.949 175.328 -0.172 0.000 1.194 188 H CA 0.986 56.864 56.048 -0.284 0.000 1.135 188 H CB 0.259 29.800 29.762 -0.368 0.000 1.612 188 H HN 0.954 nan 8.280 nan 0.000 0.703 189 E N -0.920 119.109 120.200 -0.284 0.000 4.067 189 E HA -0.279 4.071 4.350 -0.000 0.000 0.346 189 E C 0.206 176.636 176.600 -0.284 0.000 0.613 189 E CA 1.002 57.236 56.400 -0.277 0.000 1.252 189 E CB -1.519 28.013 29.700 -0.281 0.000 1.731 189 E HN 0.432 nan 8.360 nan 0.000 0.406 190 A N 0.568 123.167 122.820 -0.368 0.000 2.538 190 A HA 0.421 4.741 4.320 -0.000 0.000 0.269 190 A C 0.513 178.057 177.584 -0.065 0.000 1.231 190 A CA -0.369 51.549 52.037 -0.197 0.000 0.948 190 A CB 0.395 19.272 19.000 -0.206 0.000 1.110 190 A HN 0.122 nan 8.150 nan 0.000 0.529 191 L N 2.788 123.965 121.223 -0.078 0.000 2.387 191 L HA 0.189 4.529 4.340 -0.000 0.000 0.267 191 L C -0.222 176.642 176.870 -0.010 0.000 1.197 191 L CA -0.748 54.077 54.840 -0.025 0.000 1.070 191 L CB -0.497 41.507 42.059 -0.092 0.000 1.349 191 L HN 0.457 nan 8.230 nan 0.000 0.422 192 D N 0.277 120.681 120.400 0.007 0.000 2.341 192 D HA -0.068 4.572 4.640 -0.000 0.000 0.235 192 D C 0.735 177.045 176.300 0.017 0.000 1.265 192 D CA -0.339 53.665 54.000 0.007 0.000 0.888 192 D CB 0.558 41.365 40.800 0.013 0.000 1.192 192 D HN 0.378 nan 8.370 nan 0.000 0.462 193 S N -0.746 114.960 115.700 0.011 0.000 4.175 193 S HA 0.213 4.683 4.470 -0.000 0.000 0.193 193 S C -0.345 174.267 174.600 0.020 0.000 1.373 193 S CA -0.481 57.727 58.200 0.014 0.000 0.908 193 S CB -0.508 62.695 63.200 0.005 0.000 1.547 193 S HN 0.556 nan 8.310 nan 0.000 0.440 194 D N -0.299 120.122 120.400 0.035 0.000 3.899 194 D HA -0.021 4.619 4.640 -0.000 0.000 0.270 194 D C 1.101 177.439 176.300 0.062 0.000 0.842 194 D CA 0.703 54.727 54.000 0.040 0.000 0.782 194 D CB -0.480 40.340 40.800 0.034 0.000 1.750 194 D HN 0.501 nan 8.370 nan 0.000 0.244 195 S N -0.845 114.904 115.700 0.082 0.000 2.470 195 S HA 0.300 4.770 4.470 -0.000 0.000 0.222 195 S C 0.797 175.480 174.600 0.138 0.000 1.024 195 S CA -0.007 58.265 58.200 0.121 0.000 0.931 195 S CB 0.763 64.059 63.200 0.159 0.000 0.791 195 S HN 0.200 nan 8.310 nan 0.000 0.513 196 I N 1.325 121.970 120.570 0.124 0.000 2.465 196 I HA 0.501 4.671 4.170 -0.000 0.000 0.291 196 I C -0.883 175.262 176.117 0.046 0.000 1.014 196 I CA -0.403 60.962 61.300 0.108 0.000 1.093 196 I CB 2.171 40.261 38.000 0.150 0.000 1.267 196 I HN 0.271 nan 8.210 nan 0.000 0.431 197 E N 5.889 126.102 120.200 0.022 0.000 2.274 197 E HA 0.464 4.814 4.350 -0.000 0.000 0.269 197 E C -1.877 174.622 176.600 -0.168 0.000 0.891 197 E CA -0.547 55.781 56.400 -0.120 0.000 0.784 197 E CB 2.258 31.869 29.700 -0.149 0.000 1.225 197 E HN 0.293 nan 8.360 nan 0.000 0.412 198 V N 4.830 124.596 119.914 -0.246 0.000 2.472 198 V HA 0.517 4.637 4.120 -0.000 0.000 0.290 198 V C -0.602 175.309 176.094 -0.306 0.000 1.037 198 V CA -0.440 61.784 62.300 -0.125 0.000 0.908 198 V CB 0.733 32.538 31.823 -0.031 0.000 0.985 198 V HN 0.511 nan 8.190 nan 0.000 0.454 199 F N 2.136 122.090 119.950 0.007 0.000 2.522 199 F HA 0.588 5.115 4.527 -0.000 0.000 0.324 199 F C 0.356 176.157 175.800 0.002 0.000 1.077 199 F CA -1.028 56.974 58.000 0.004 0.000 0.944 199 F CB 1.653 40.653 39.000 0.000 0.000 1.175 199 F HN 0.241 nan 8.300 nan 0.000 0.468 200 K N 0.609 121.121 120.400 0.187 0.000 2.183 200 K HA 0.459 4.779 4.320 -0.000 0.000 0.274 200 K C -0.130 176.528 176.600 0.098 0.000 1.009 200 K CA -0.290 56.061 56.287 0.106 0.000 0.888 200 K CB 1.484 34.023 32.500 0.065 0.000 1.078 200 K HN 0.685 nan 8.250 nan 0.000 0.459 201 T N 0.478 115.069 114.554 0.063 0.000 3.058 201 T HA -0.030 4.320 4.350 -0.000 0.000 0.278 201 T C -0.456 174.259 174.700 0.026 0.000 0.974 201 T CA -0.378 61.744 62.100 0.036 0.000 0.893 201 T CB 0.037 68.917 68.868 0.020 0.000 1.138 201 T HN 0.712 nan 8.240 nan 0.000 0.529 202 D N 2.356 122.774 120.400 0.031 0.000 2.583 202 D HA 0.147 4.787 4.640 -0.000 0.000 0.232 202 D C -0.182 176.133 176.300 0.025 0.000 1.128 202 D CA 0.091 54.108 54.000 0.029 0.000 0.859 202 D CB 0.817 41.636 40.800 0.032 0.000 1.169 202 D HN 0.253 nan 8.370 nan 0.000 0.481 203 A N 4.026 126.861 122.820 0.025 0.000 2.287 203 A HA 0.492 4.812 4.320 -0.000 0.000 0.317 203 A C -2.155 175.445 177.584 0.028 0.000 1.220 203 A CA -1.477 50.569 52.037 0.014 0.000 0.835 203 A CB 0.745 19.745 19.000 0.000 0.000 1.180 203 A HN 0.544 nan 8.150 nan 0.000 0.500 204 P HA -0.163 nan 4.420 nan 0.000 0.261 204 P C -0.894 176.428 177.300 0.036 0.000 1.165 204 P CA 0.650 63.772 63.100 0.036 0.000 0.759 204 P CB 0.103 31.811 31.700 0.013 0.000 0.772 205 Y N 4.645 124.936 120.300 -0.016 0.000 2.613 205 Y HA 0.238 4.788 4.550 -0.000 0.000 0.354 205 Y C 1.065 176.953 175.900 -0.022 0.000 1.063 205 Y CA -0.095 57.992 58.100 -0.020 0.000 1.384 205 Y CB 0.149 38.598 38.460 -0.019 0.000 1.199 205 Y HN 0.212 nan 8.280 nan 0.000 0.517 206 V N 2.917 122.564 119.914 -0.445 0.000 3.276 206 V HA 0.109 4.229 4.120 -0.000 0.000 0.319 206 V C 1.012 176.846 176.094 -0.434 0.000 1.427 206 V CA 0.268 62.380 62.300 -0.312 0.000 1.102 206 V CB -0.347 31.378 31.823 -0.164 0.000 1.020 206 V HN 0.557 nan 8.190 nan 0.000 0.456 207 V N 1.196 120.596 119.914 -0.858 0.000 2.469 207 V HA -0.203 3.917 4.120 -0.000 0.000 0.251 207 V C 2.323 178.255 176.094 -0.269 0.000 1.064 207 V CA 2.708 64.660 62.300 -0.580 0.000 1.066 207 V CB -0.642 30.767 31.823 -0.690 0.000 0.667 207 V HN 0.591 nan 8.190 nan 0.000 0.461 208 D N -0.704 119.601 120.400 -0.158 0.000 2.289 208 D HA -0.038 4.602 4.640 -0.000 0.000 0.207 208 D C 2.206 178.493 176.300 -0.021 0.000 0.966 208 D CA 0.678 54.687 54.000 0.016 0.000 0.868 208 D CB -0.009 40.889 40.800 0.165 0.000 0.943 208 D HN 0.387 nan 8.370 nan 0.000 0.514 209 K N 0.056 120.423 120.400 -0.055 0.000 2.021 209 K HA 0.066 4.386 4.320 -0.000 0.000 0.205 209 K C 2.146 178.711 176.600 -0.058 0.000 1.047 209 K CA 0.401 56.662 56.287 -0.044 0.000 0.943 209 K CB -0.056 32.415 32.500 -0.048 0.000 0.725 209 K HN 0.043 nan 8.250 nan 0.000 0.439 210 L N 1.299 122.467 121.223 -0.093 0.000 1.997 210 L HA -0.318 4.022 4.340 -0.000 0.000 0.216 210 L C 2.320 179.145 176.870 -0.074 0.000 1.074 210 L CA 1.586 56.372 54.840 -0.091 0.000 0.763 210 L CB -0.762 41.223 42.059 -0.123 0.000 0.890 210 L HN 0.321 nan 8.230 nan 0.000 0.434 211 N N 0.273 118.926 118.700 -0.078 0.000 2.037 211 N HA -0.245 4.495 4.740 -0.000 0.000 0.196 211 N C 1.657 177.147 175.510 -0.033 0.000 1.034 211 N CA 1.893 54.907 53.050 -0.061 0.000 0.861 211 N CB -0.188 38.270 38.487 -0.050 0.000 1.039 211 N HN 0.337 nan 8.380 nan 0.000 0.427 212 A N -0.726 122.081 122.820 -0.021 0.000 2.178 212 A HA -0.120 4.200 4.320 -0.000 0.000 0.218 212 A C 2.035 179.622 177.584 0.005 0.000 1.157 212 A CA 1.063 53.098 52.037 -0.002 0.000 0.689 212 A CB -0.340 18.660 19.000 0.001 0.000 0.787 212 A HN 0.381 nan 8.150 nan 0.000 0.465 213 Q N -0.647 119.147 119.800 -0.010 0.000 2.297 213 Q HA 0.035 4.375 4.340 -0.000 0.000 0.203 213 Q C 1.902 177.908 176.000 0.010 0.000 0.931 213 Q CA 1.014 56.815 55.803 -0.005 0.000 0.885 213 Q CB -0.031 28.690 28.738 -0.028 0.000 0.991 213 Q HN 0.775 nan 8.270 nan 0.000 0.498 214 K N 0.453 120.849 120.400 -0.006 0.000 2.211 214 K HA -0.071 4.249 4.320 -0.000 0.000 0.203 214 K C 1.239 177.885 176.600 0.076 0.000 1.050 214 K CA 0.888 57.176 56.287 0.001 0.000 0.945 214 K CB 0.316 32.783 32.500 -0.054 0.000 0.732 214 K HN 0.068 nan 8.250 nan 0.000 0.451 215 N N 0.477 119.220 118.700 0.072 0.000 2.290 215 N HA -0.048 4.692 4.740 -0.000 0.000 0.179 215 N C 1.508 177.134 175.510 0.193 0.000 1.016 215 N CA 1.061 54.192 53.050 0.135 0.000 0.871 215 N CB -0.134 38.398 38.487 0.074 0.000 0.987 215 N HN 0.193 nan 8.380 nan 0.000 0.431 216 A N 0.642 123.535 122.820 0.122 0.000 1.930 216 A HA -0.025 4.295 4.320 -0.000 0.000 0.217 216 A C 2.376 180.046 177.584 0.142 0.000 1.175 216 A CA 1.017 53.119 52.037 0.110 0.000 0.627 216 A CB -0.637 18.401 19.000 0.062 0.000 0.815 216 A HN 0.082 nan 8.150 nan 0.000 0.443 217 V N -1.206 118.796 119.914 0.147 0.000 2.515 217 V HA -0.228 3.892 4.120 -0.000 0.000 0.250 217 V C 2.155 178.432 176.094 0.305 0.000 1.058 217 V CA 1.585 63.995 62.300 0.183 0.000 1.064 217 V CB -0.777 31.108 31.823 0.104 0.000 0.675 217 V HN 0.842 nan 8.190 nan 0.000 0.461 218 W N 1.443 122.789 121.300 0.077 0.000 2.381 218 W HA -0.174 4.486 4.660 -0.000 0.000 0.321 218 W C 2.297 178.846 176.519 0.050 0.000 1.196 218 W CA 1.710 59.098 57.345 0.072 0.000 1.304 218 W CB -0.430 29.070 29.460 0.066 0.000 1.166 218 W HN 0.337 nan 8.180 nan 0.000 0.473 219 N N 1.007 119.829 118.700 0.204 0.000 2.192 219 N HA -0.249 4.491 4.740 -0.000 0.000 0.188 219 N C 1.558 177.044 175.510 -0.040 0.000 1.013 219 N CA 1.867 54.936 53.050 0.032 0.000 0.863 219 N CB -0.907 37.645 38.487 0.109 0.000 0.990 219 N HN 0.474 nan 8.380 nan 0.000 0.430 220 E N 0.441 120.669 120.200 0.048 0.000 2.038 220 E HA -0.227 4.123 4.350 -0.000 0.000 0.195 220 E C 1.895 178.424 176.600 -0.118 0.000 1.000 220 E CA 1.263 57.709 56.400 0.076 0.000 0.803 220 E CB -0.036 29.841 29.700 0.295 0.000 0.750 220 E HN 0.129 nan 8.360 nan 0.000 0.448 221 M N 0.290 119.703 119.600 -0.312 0.000 2.115 221 M HA -0.236 4.244 4.480 -0.000 0.000 0.258 221 M C 2.055 178.078 176.300 -0.462 0.000 1.071 221 M CA 1.749 56.631 55.300 -0.697 0.000 1.100 221 M CB -0.332 31.853 32.600 -0.692 0.000 1.292 221 M HN 0.124 nan 8.290 nan 0.000 0.415 222 M N -0.533 118.744 119.600 -0.538 0.000 2.108 222 M HA -0.217 4.263 4.480 -0.000 0.000 0.257 222 M C 2.121 178.274 176.300 -0.245 0.000 1.071 222 M CA 2.310 57.342 55.300 -0.445 0.000 1.093 222 M CB -2.326 30.010 32.600 -0.440 0.000 1.345 222 M HN 0.370 nan 8.290 nan 0.000 0.403 223 T N 0.162 114.627 114.554 -0.148 0.000 2.867 223 T HA -0.117 4.233 4.350 -0.000 0.000 0.268 223 T C 1.495 176.191 174.700 -0.008 0.000 1.057 223 T CA 0.779 62.840 62.100 -0.064 0.000 1.136 223 T CB -0.471 68.391 68.868 -0.010 0.000 0.874 223 T HN 0.256 nan 8.240 nan 0.000 0.466 224 F N 3.068 122.917 119.950 -0.168 0.000 2.287 224 F HA -0.092 4.435 4.527 -0.000 0.000 0.301 224 F C 1.515 177.328 175.800 0.022 0.000 1.069 224 F CA 0.814 58.751 58.000 -0.105 0.000 1.372 224 F CB -0.090 38.766 39.000 -0.240 0.000 1.056 224 F HN 0.209 nan 8.300 nan 0.000 0.523 225 K N -0.251 120.073 120.400 -0.127 0.000 2.761 225 K HA 0.311 4.631 4.320 -0.000 0.000 0.196 225 K C -0.359 176.113 176.600 -0.213 0.000 1.134 225 K CA -0.344 55.863 56.287 -0.134 0.000 1.082 225 K CB -0.326 32.026 32.500 -0.247 0.000 0.768 225 K HN 0.130 nan 8.250 nan 0.000 0.475 226 L N 1.088 122.193 121.223 -0.196 0.000 1.935 226 L HA -0.302 4.038 4.340 -0.000 0.000 0.474 226 L C -1.003 175.680 176.870 -0.313 0.000 1.002 226 L CA 0.439 55.114 54.840 -0.275 0.000 1.232 226 L CB 0.021 41.800 42.059 -0.467 0.000 1.316 226 L HN 0.624 nan 8.230 nan 0.000 0.686 227 Q N 1.763 121.412 119.800 -0.251 0.000 1.507 227 Q HA 0.162 4.502 4.340 -0.000 0.000 0.144 227 Q C 0.261 176.151 176.000 -0.184 0.000 0.435 227 Q CA 0.412 56.061 55.803 -0.257 0.000 0.760 227 Q CB -0.151 28.435 28.738 -0.253 0.000 0.774 227 Q HN 0.799 nan 8.270 nan 0.000 0.159 248 E N 0.677 120.896 120.200 0.032 0.000 2.599 248 E HA -0.196 4.154 4.350 -0.000 0.000 0.277 248 E C 0.528 177.145 176.600 0.028 0.000 1.168 248 E CA 1.086 57.507 56.400 0.034 0.000 1.074 248 E CB 0.775 30.492 29.700 0.030 0.000 1.062 248 E HN 0.630 nan 8.360 nan 0.000 0.472 249 Q N -0.735 119.082 119.800 0.029 0.000 6.508 249 Q HA -0.275 4.065 4.340 -0.000 0.000 0.313 249 Q C 1.141 177.155 176.000 0.023 0.000 1.832 249 Q CA 1.450 57.270 55.803 0.027 0.000 0.475 249 Q CB -1.511 27.242 28.738 0.026 0.000 0.228 249 Q HN 0.756 nan 8.270 nan 0.000 0.785 250 I N 0.540 121.117 120.570 0.011 0.000 2.260 250 I HA -0.107 4.063 4.170 -0.000 0.000 0.237 250 I C 1.628 177.741 176.117 -0.007 0.000 1.075 250 I CA 1.416 62.707 61.300 -0.015 0.000 1.376 250 I CB -0.331 37.646 38.000 -0.038 0.000 1.107 250 I HN 0.272 nan 8.210 nan 0.000 0.420 251 D N 0.855 121.266 120.400 0.018 0.000 2.123 251 D HA -0.151 4.489 4.640 -0.000 0.000 0.196 251 D C 2.349 178.734 176.300 0.142 0.000 0.992 251 D CA 1.378 55.433 54.000 0.091 0.000 0.833 251 D CB -0.066 40.816 40.800 0.136 0.000 0.954 251 D HN 0.117 nan 8.370 nan 0.000 0.455 252 S N -0.171 115.580 115.700 0.085 0.000 2.359 252 S HA -0.186 4.284 4.470 -0.000 0.000 0.222 252 S C 2.173 176.806 174.600 0.055 0.000 1.038 252 S CA 1.331 59.570 58.200 0.065 0.000 1.051 252 S CB -0.488 62.734 63.200 0.037 0.000 0.944 252 S HN 0.177 nan 8.310 nan 0.000 0.433 253 S N 1.246 116.966 115.700 0.033 0.000 2.365 253 S HA -0.139 4.331 4.470 -0.000 0.000 0.221 253 S C 2.293 176.916 174.600 0.037 0.000 1.037 253 S CA 1.372 59.568 58.200 -0.008 0.000 1.060 253 S CB -1.328 61.865 63.200 -0.012 0.000 0.974 253 S HN 0.668 nan 8.310 nan 0.000 0.427 254 G N 1.174 110.043 108.800 0.115 0.000 2.649 254 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.220 254 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.220 254 G C 1.398 176.608 174.900 0.516 0.000 1.189 254 G CA 1.878 47.166 45.100 0.312 0.000 0.777 254 G HN 0.518 nan 8.290 nan 0.000 0.602 255 T N 0.666 115.470 114.554 0.418 0.000 2.896 255 T HA -0.125 4.225 4.350 -0.000 0.000 0.270 255 T C 2.384 177.123 174.700 0.066 0.000 1.104 255 T CA 1.039 63.282 62.100 0.238 0.000 1.115 255 T CB -0.226 68.718 68.868 0.126 0.000 0.843 255 T HN 0.108 nan 8.240 nan 0.000 0.523 256 V N 0.385 120.286 119.914 -0.022 0.000 2.407 256 V HA -0.130 3.990 4.120 -0.000 0.000 0.248 256 V C 1.905 177.829 176.094 -0.283 0.000 1.055 256 V CA 1.633 63.794 62.300 -0.233 0.000 1.049 256 V CB -0.637 30.917 31.823 -0.448 0.000 0.662 256 V HN 0.528 nan 8.190 nan 0.000 0.455 257 F N -1.058 118.903 119.950 0.017 0.000 2.270 257 F HA 0.031 4.558 4.527 -0.000 0.000 0.295 257 F C 2.112 177.688 175.800 -0.373 0.000 1.087 257 F CA 0.915 58.856 58.000 -0.099 0.000 1.365 257 F CB -0.338 38.728 39.000 0.109 0.000 1.056 257 F HN 0.015 nan 8.300 nan 0.000 0.506 258 L N 0.297 121.435 121.223 -0.141 0.000 2.027 258 L HA -0.239 4.101 4.340 -0.000 0.000 0.206 258 L C 2.561 179.283 176.870 -0.247 0.000 1.074 258 L CA 1.401 56.035 54.840 -0.344 0.000 0.745 258 L CB -0.556 41.341 42.059 -0.270 0.000 0.898 258 L HN 0.098 nan 8.230 nan 0.000 0.433 259 K N 0.165 120.473 120.400 -0.154 0.000 2.097 259 K HA -0.300 4.020 4.320 -0.000 0.000 0.214 259 K C 2.055 178.580 176.600 -0.125 0.000 1.052 259 K CA 2.386 58.595 56.287 -0.130 0.000 0.932 259 K CB -0.118 32.318 32.500 -0.106 0.000 0.716 259 K HN 0.431 nan 8.250 nan 0.000 0.455 260 S N -0.815 114.816 115.700 -0.116 0.000 2.501 260 S HA 0.047 4.517 4.470 -0.000 0.000 0.220 260 S C 1.851 176.405 174.600 -0.076 0.000 0.997 260 S CA 0.078 58.236 58.200 -0.070 0.000 0.919 260 S CB 0.097 63.290 63.200 -0.012 0.000 0.778 260 S HN 0.296 nan 8.310 nan 0.000 0.523 261 R N 0.966 121.373 120.500 -0.154 0.000 2.193 261 R HA 0.144 4.484 4.340 -0.000 0.000 0.213 261 R C 1.899 178.083 176.300 -0.193 0.000 1.055 261 R CA 1.134 57.132 56.100 -0.171 0.000 0.995 261 R CB 0.085 30.158 30.300 -0.379 0.000 0.893 261 R HN 0.625 nan 8.270 nan 0.000 0.459 262 E N -0.042 120.037 120.200 -0.201 0.000 2.079 262 E HA -0.143 4.207 4.350 -0.000 0.000 0.191 262 E C 1.642 178.182 176.600 -0.101 0.000 0.961 262 E CA 0.678 56.976 56.400 -0.171 0.000 0.823 262 E CB -0.057 29.534 29.700 -0.182 0.000 0.789 262 E HN 0.381 nan 8.360 nan 0.000 0.459 263 E N 1.637 121.782 120.200 -0.090 0.000 2.219 263 E HA -0.174 4.176 4.350 -0.000 0.000 0.198 263 E C 0.998 177.573 176.600 -0.041 0.000 0.998 263 E CA 1.300 57.665 56.400 -0.058 0.000 0.818 263 E CB -0.048 29.613 29.700 -0.065 0.000 0.741 263 E HN 0.122 nan 8.360 nan 0.000 0.477 264 A N 0.013 122.804 122.820 -0.048 0.000 2.965 264 A HA 0.356 4.676 4.320 -0.000 0.000 0.304 264 A C 0.914 178.471 177.584 -0.045 0.000 1.214 264 A CA -0.248 51.762 52.037 -0.046 0.000 0.977 264 A CB -0.164 18.799 19.000 -0.061 0.000 1.127 264 A HN 0.422 nan 8.150 nan 0.000 0.572 265 C N -1.656 117.620 119.300 -0.039 0.000 3.484 265 C HA 0.212 4.672 4.460 -0.000 0.000 0.543 265 C C 1.913 176.880 174.990 -0.037 0.000 1.395 265 C CA 0.792 59.784 59.018 -0.042 0.000 2.412 265 C CB -0.243 27.476 27.740 -0.035 0.000 3.532 265 C HN 0.723 nan 8.230 nan 0.000 0.584 266 E N 1.306 121.496 120.200 -0.016 0.000 2.110 266 E HA -0.196 4.154 4.350 -0.000 0.000 0.193 266 E C 1.742 178.363 176.600 0.034 0.000 0.988 266 E CA 1.067 57.472 56.400 0.008 0.000 0.804 266 E CB -0.144 29.573 29.700 0.028 0.000 0.745 266 E HN 0.639 nan 8.360 nan 0.000 0.458 267 K N 0.492 120.924 120.400 0.054 0.000 2.211 267 K HA -0.104 4.216 4.320 -0.000 0.000 0.204 267 K C 2.036 178.665 176.600 0.048 0.000 1.047 267 K CA 0.920 57.267 56.287 0.100 0.000 0.935 267 K CB -0.027 32.539 32.500 0.110 0.000 0.728 267 K HN 0.210 nan 8.250 nan 0.000 0.452 268 I N 0.785 121.344 120.570 -0.019 0.000 2.585 268 I HA -0.155 4.015 4.170 -0.000 0.000 0.254 268 I C 1.357 177.473 176.117 -0.001 0.000 1.129 268 I CA 0.847 62.123 61.300 -0.041 0.000 1.455 268 I CB -0.252 37.595 38.000 -0.256 0.000 1.111 268 I HN 0.196 nan 8.210 nan 0.000 0.433 269 N N 0.931 119.624 118.700 -0.012 0.000 2.459 269 N HA -0.117 4.623 4.740 -0.000 0.000 0.181 269 N C 0.920 176.428 175.510 -0.002 0.000 1.046 269 N CA 0.445 53.499 53.050 0.006 0.000 0.904 269 N CB 0.042 38.529 38.487 -0.000 0.000 0.964 269 N HN 0.387 nan 8.380 nan 0.000 0.444 270 E N 0.397 120.592 120.200 -0.009 0.000 2.403 270 E HA 0.089 4.439 4.350 -0.000 0.000 0.187 270 E C -0.028 176.503 176.600 -0.115 0.000 1.073 270 E CA 0.089 56.465 56.400 -0.040 0.000 0.888 270 E CB 0.416 30.120 29.700 0.007 0.000 1.035 270 E HN 0.184 nan 8.360 nan 0.000 0.471 271 L N 0.801 121.952 121.223 -0.120 0.000 3.313 271 L HA 0.211 4.551 4.340 -0.000 0.000 0.320 271 L C -1.380 175.379 176.870 -0.186 0.000 1.304 271 L CA -0.070 54.624 54.840 -0.244 0.000 0.920 271 L CB -0.518 41.498 42.059 -0.071 0.000 1.357 271 L HN 0.090 nan 8.230 nan 0.000 0.602 272 Y N -1.184 119.151 120.300 0.058 0.000 2.529 272 Y HA 0.028 4.578 4.550 -0.000 0.000 0.312 272 Y C 1.144 177.070 175.900 0.042 0.000 1.638 272 Y CA 0.199 58.333 58.100 0.057 0.000 1.453 272 Y CB -1.205 37.309 38.460 0.090 0.000 2.046 272 Y HN 0.396 nan 8.280 nan 0.000 0.323 273 G N 1.270 110.209 108.800 0.231 0.000 2.978 273 G HA2 0.156 4.116 3.960 -0.000 0.000 0.343 273 G HA3 0.156 4.116 3.960 -0.000 0.000 0.343 273 G C 0.631 175.565 174.900 0.056 0.000 0.161 273 G CA -0.002 45.160 45.100 0.103 0.000 1.238 273 G HN 1.605 nan 8.290 nan 0.000 0.578 274 L N 1.493 122.737 121.223 0.035 0.000 2.077 274 L HA -0.099 4.241 4.340 -0.000 0.000 0.247 274 L C 1.481 178.355 176.870 0.007 0.000 1.084 274 L CA 1.544 56.394 54.840 0.017 0.000 0.864 274 L CB -1.454 40.612 42.059 0.011 0.000 0.925 274 L HN 1.139 nan 8.230 nan 0.000 0.427 275 N N -1.750 116.953 118.700 0.006 0.000 3.053 275 N HA -0.137 4.603 4.740 -0.000 0.000 0.252 275 N C 0.710 176.233 175.510 0.023 0.000 1.092 275 N CA 0.752 53.810 53.050 0.013 0.000 0.668 275 N CB -1.175 37.307 38.487 -0.008 0.000 1.009 275 N HN 0.569 nan 8.380 nan 0.000 0.572 276 V N 1.182 121.103 119.914 0.012 0.000 2.220 276 V HA -0.309 3.811 4.120 -0.000 0.000 0.250 276 V C 1.510 177.595 176.094 -0.015 0.000 1.053 276 V CA 3.230 65.523 62.300 -0.012 0.000 1.019 276 V CB -0.395 31.415 31.823 -0.021 0.000 0.646 276 V HN 0.877 nan 8.190 nan 0.000 0.455 277 K N -1.638 118.774 120.400 0.019 0.000 2.104 277 K HA -0.278 4.042 4.320 -0.000 0.000 0.393 277 K C 0.104 176.531 176.600 -0.289 0.000 1.666 277 K CA 0.810 57.105 56.287 0.014 0.000 0.850 277 K CB -2.159 30.589 32.500 0.412 0.000 1.151 277 K HN 1.434 nan 8.250 nan 0.000 0.823 278 V N -0.515 118.910 119.914 -0.814 0.000 5.702 278 V HA -0.230 3.890 4.120 -0.000 0.000 0.268 278 V C 0.005 175.804 176.094 -0.492 0.000 0.689 278 V CA 1.609 63.353 62.300 -0.927 0.000 0.965 278 V CB -1.571 29.850 31.823 -0.671 0.000 1.107 278 V HN 1.019 nan 8.190 nan 0.000 0.434 279 K N 4.763 124.946 120.400 -0.362 0.000 2.557 279 K HA 0.368 4.688 4.320 -0.000 0.000 0.261 279 K C -0.521 176.114 176.600 0.058 0.000 0.932 279 K CA -1.018 55.159 56.287 -0.182 0.000 0.829 279 K CB 1.437 33.855 32.500 -0.137 0.000 1.358 279 K HN 0.169 nan 8.250 nan 0.000 0.430 280 F N 4.480 124.473 119.950 0.072 0.000 2.477 280 F HA -0.074 4.453 4.527 -0.000 0.000 0.392 280 F C 2.146 177.939 175.800 -0.012 0.000 1.028 280 F CA -0.024 57.998 58.000 0.037 0.000 1.069 280 F CB 0.480 39.495 39.000 0.025 0.000 0.970 280 F HN 0.674 nan 8.300 nan 0.000 0.540 281 R N 3.581 124.184 120.500 0.172 0.000 2.113 281 R HA -0.273 4.067 4.340 -0.000 0.000 0.244 281 R C 1.595 177.946 176.300 0.085 0.000 1.142 281 R CA 2.058 58.220 56.100 0.103 0.000 0.953 281 R CB -0.393 29.961 30.300 0.089 0.000 0.860 281 R HN 0.727 nan 8.270 nan 0.000 0.438 282 Y N 1.553 121.848 120.300 -0.009 0.000 2.228 282 Y HA -0.012 4.538 4.550 -0.000 0.000 0.267 282 Y C 0.026 175.934 175.900 0.014 0.000 1.072 282 Y CA 1.220 59.303 58.100 -0.028 0.000 1.068 282 Y CB -0.512 37.886 38.460 -0.103 0.000 1.015 282 Y HN 0.079 nan 8.280 nan 0.000 0.474 283 D N 1.273 121.680 120.400 0.012 0.000 6.160 283 D HA -0.062 4.578 4.640 -0.000 0.000 0.233 283 D C 0.274 176.529 176.300 -0.076 0.000 1.525 283 D CA 1.611 55.616 54.000 0.009 0.000 0.966 283 D CB -0.277 40.683 40.800 0.267 0.000 1.453 283 D HN 0.511 nan 8.370 nan 0.000 0.842 284 I N 0.676 121.083 120.570 -0.272 0.000 4.061 284 I HA -0.140 4.030 4.170 -0.000 0.000 0.360 284 I C -0.288 175.675 176.117 -0.257 0.000 0.577 284 I CA 0.396 61.590 61.300 -0.177 0.000 1.284 284 I CB -0.148 37.787 38.000 -0.109 0.000 3.575 284 I HN 0.107 nan 8.210 nan 0.000 1.026 285 V N 0.000 119.605 119.914 -0.516 0.000 2.409 285 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 285 V CA 0.000 62.043 62.300 -0.429 0.000 1.235 285 V CB 0.000 31.512 31.823 -0.518 0.000 1.184 285 V HN 0.000 nan 8.190 nan 0.000 0.556