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 1fvv_1_D DATA FIRST_RESID 173 DATA SEQUENCE NEVPDYHEDI HTYLREMEVK CKPKVGYMKK QPDITNSMRA ILVDWLVEVG DATA SEQUENCE EEYKLQNETL HLAVNYIDRF LSSMSVLRGK LQLVGTAAML LASKFEEIYP DATA SEQUENCE PEVAEFVYIT DDTYTKKQVL RMEHLVLKVL TFDLAAPTVN QFLTQYFLHQ DATA SEQUENCE QPANCKVESL AMFLGELSLI DADPYLKYLP SVIAGAAFHL ALYTVTGQSW DATA SEQUENCE PESLIRKTGY TLESLKPCLM DLHQTYLKAP QHAQQSIREK YKNSKYHGVS DATA SEQUENCE LLNPPETLNL 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 173 N HA 0.000 nan 4.740 nan 0.000 0.220 173 N C 0.000 175.486 175.510 -0.040 0.000 1.280 173 N CA 0.000 53.066 53.050 0.027 0.000 0.885 173 N CB 0.000 38.556 38.487 0.116 0.000 1.341 174 E N 0.301 120.396 120.200 -0.175 0.000 2.677 174 E HA 0.245 4.595 4.350 -0.000 0.000 0.330 174 E C -0.529 175.725 176.600 -0.576 0.000 0.933 174 E CA -0.435 55.828 56.400 -0.228 0.000 0.797 174 E CB 1.233 30.901 29.700 -0.053 0.000 1.326 174 E HN 0.360 nan 8.360 nan 0.000 0.404 175 V N 5.343 124.959 119.914 -0.496 0.000 2.913 175 V HA -0.044 4.075 4.120 -0.000 0.000 0.260 175 V C -0.857 175.146 176.094 -0.151 0.000 1.098 175 V CA 1.687 63.755 62.300 -0.387 0.000 1.121 175 V CB -1.030 30.788 31.823 -0.007 0.000 0.714 175 V HN 0.603 nan 8.190 nan 0.000 0.487 176 P HA 0.067 nan 4.420 nan 0.000 0.234 176 P C 0.802 178.051 177.300 -0.086 0.000 1.175 176 P CA 0.922 63.979 63.100 -0.072 0.000 0.801 176 P CB 0.696 32.362 31.700 -0.057 0.000 0.891 177 D N -1.280 119.051 120.400 -0.115 0.000 3.239 177 D HA 0.068 4.708 4.640 -0.000 0.000 0.265 177 D C 1.338 177.475 176.300 -0.271 0.000 1.442 177 D CA 0.411 54.271 54.000 -0.234 0.000 1.178 177 D CB -0.059 40.521 40.800 -0.366 0.000 1.198 177 D HN 0.046 nan 8.370 nan 0.000 0.366 178 Y N 0.872 121.160 120.300 -0.020 0.000 2.529 178 Y HA 0.029 4.579 4.550 -0.000 0.000 0.290 178 Y C 1.990 177.978 175.900 0.146 0.000 1.177 178 Y CA 0.345 58.468 58.100 0.038 0.000 1.305 178 Y CB -0.074 38.397 38.460 0.017 0.000 1.047 178 Y HN 0.129 nan 8.280 nan 0.000 0.522 179 H N 0.383 119.540 119.070 0.146 0.000 2.456 179 H HA -0.093 4.463 4.556 -0.000 0.000 0.296 179 H C 1.619 177.033 175.328 0.144 0.000 1.079 179 H CA 1.367 57.493 56.048 0.130 0.000 1.322 179 H CB 0.244 30.063 29.762 0.095 0.000 1.388 179 H HN 0.340 nan 8.280 nan 0.000 0.538 180 E N -0.118 120.224 120.200 0.237 0.000 2.190 180 E HA -0.054 4.296 4.350 -0.000 0.000 0.191 180 E C 1.712 178.434 176.600 0.203 0.000 0.978 180 E CA 0.219 56.736 56.400 0.195 0.000 0.839 180 E CB 0.132 29.905 29.700 0.123 0.000 0.787 180 E HN 0.485 nan 8.360 nan 0.000 0.473 181 D N 0.973 121.482 120.400 0.183 0.000 2.097 181 D HA -0.077 4.563 4.640 -0.000 0.000 0.195 181 D C 2.142 178.575 176.300 0.222 0.000 0.989 181 D CA 0.774 54.882 54.000 0.181 0.000 0.827 181 D CB 0.017 40.937 40.800 0.201 0.000 0.966 181 D HN 0.181 nan 8.370 nan 0.000 0.456 182 I N 0.309 121.027 120.570 0.248 0.000 2.163 182 I HA -0.269 3.901 4.170 -0.000 0.000 0.240 182 I C 2.489 178.721 176.117 0.191 0.000 1.081 182 I CA 0.982 62.420 61.300 0.230 0.000 1.353 182 I CB -0.369 37.755 38.000 0.206 0.000 1.054 182 I HN 0.045 nan 8.210 nan 0.000 0.407 183 H N 0.980 120.109 119.070 0.099 0.000 2.390 183 H HA -0.175 4.381 4.556 -0.000 0.000 0.298 183 H C 2.161 177.578 175.328 0.149 0.000 1.106 183 H CA 2.357 58.454 56.048 0.082 0.000 1.297 183 H CB -0.205 29.617 29.762 0.100 0.000 1.375 183 H HN 0.143 nan 8.280 nan 0.000 0.509 184 T N -0.483 114.141 114.554 0.117 0.000 2.821 184 T HA -0.161 4.189 4.350 -0.000 0.000 0.267 184 T C 1.517 176.274 174.700 0.094 0.000 1.046 184 T CA 1.315 63.459 62.100 0.073 0.000 1.139 184 T CB -0.572 68.380 68.868 0.139 0.000 0.871 184 T HN 0.418 nan 8.240 nan 0.000 0.454 185 Y N 1.616 121.926 120.300 0.017 0.000 2.242 185 Y HA 0.062 4.612 4.550 -0.000 0.000 0.291 185 Y C 1.899 177.801 175.900 0.002 0.000 1.137 185 Y CA 0.658 58.768 58.100 0.018 0.000 1.181 185 Y CB -0.486 37.991 38.460 0.029 0.000 0.989 185 Y HN 0.138 nan 8.280 nan 0.000 0.527 186 L N -0.655 120.515 121.223 -0.088 0.000 2.005 186 L HA -0.213 4.127 4.340 -0.000 0.000 0.207 186 L C 2.647 179.553 176.870 0.060 0.000 1.072 186 L CA 1.155 55.892 54.840 -0.172 0.000 0.744 186 L CB -0.537 41.251 42.059 -0.452 0.000 0.895 186 L HN 0.048 nan 8.230 nan 0.000 0.433 187 R N 0.192 120.753 120.500 0.102 0.000 2.103 187 R HA -0.224 4.116 4.340 -0.000 0.000 0.242 187 R C 2.042 178.352 176.300 0.017 0.000 1.142 187 R CA 1.519 57.674 56.100 0.092 0.000 0.960 187 R CB -0.597 29.654 30.300 -0.083 0.000 0.858 187 R HN 0.517 nan 8.270 nan 0.000 0.439 188 E N -0.096 120.078 120.200 -0.043 0.000 2.072 188 E HA -0.116 4.234 4.350 -0.000 0.000 0.190 188 E C 1.888 178.417 176.600 -0.118 0.000 0.982 188 E CA 0.748 57.111 56.400 -0.063 0.000 0.803 188 E CB 0.145 29.816 29.700 -0.048 0.000 0.755 188 E HN 0.098 nan 8.360 nan 0.000 0.453 189 M N 1.183 120.634 119.600 -0.248 0.000 2.175 189 M HA -0.144 4.336 4.480 -0.000 0.000 0.264 189 M C 2.252 178.500 176.300 -0.086 0.000 1.063 189 M CA 1.528 56.676 55.300 -0.254 0.000 1.119 189 M CB -0.908 31.410 32.600 -0.469 0.000 1.377 189 M HN 0.268 nan 8.290 nan 0.000 0.415 190 E N 0.145 120.346 120.200 0.003 0.000 2.118 190 E HA -0.154 4.196 4.350 -0.000 0.000 0.195 190 E C 1.798 178.416 176.600 0.030 0.000 0.992 190 E CA 1.633 58.076 56.400 0.072 0.000 0.804 190 E CB -0.508 29.298 29.700 0.177 0.000 0.741 190 E HN 0.267 nan 8.360 nan 0.000 0.458 191 V N 1.502 121.422 119.914 0.010 0.000 2.407 191 V HA -0.235 3.885 4.120 -0.000 0.000 0.248 191 V C 2.311 178.404 176.094 -0.001 0.000 1.055 191 V CA 2.295 64.597 62.300 0.004 0.000 1.049 191 V CB -0.437 31.386 31.823 0.001 0.000 0.662 191 V HN 0.291 nan 8.190 nan 0.000 0.455 192 K N -0.967 119.424 120.400 -0.015 0.000 2.021 192 K HA -0.041 4.279 4.320 -0.000 0.000 0.205 192 K C 1.711 178.306 176.600 -0.008 0.000 1.047 192 K CA 1.378 57.657 56.287 -0.015 0.000 0.943 192 K CB -0.394 32.090 32.500 -0.026 0.000 0.725 192 K HN 0.320 nan 8.250 nan 0.000 0.439 193 C N 2.940 122.235 119.300 -0.009 0.000 2.313 193 C HA 0.116 4.576 4.460 -0.000 0.000 0.369 193 C C 0.684 175.690 174.990 0.027 0.000 1.303 193 C CA -0.551 58.470 59.018 0.005 0.000 1.666 193 C CB -1.743 25.996 27.740 -0.000 0.000 1.793 193 C HN 0.214 nan 8.230 nan 0.000 0.590 194 K N 2.107 122.522 120.400 0.025 0.000 2.118 194 K HA 0.500 4.820 4.320 -0.000 0.000 0.254 194 K C -2.614 174.008 176.600 0.036 0.000 0.961 194 K CA -0.822 55.489 56.287 0.039 0.000 0.876 194 K CB 1.489 34.011 32.500 0.037 0.000 1.077 194 K HN 0.056 nan 8.250 nan 0.000 0.440 195 P HA 0.251 nan 4.420 nan 0.000 0.281 195 P C -1.329 176.024 177.300 0.087 0.000 1.264 195 P CA -0.633 62.502 63.100 0.059 0.000 0.824 195 P CB 0.990 32.745 31.700 0.092 0.000 1.092 196 K N 0.646 121.104 120.400 0.097 0.000 2.383 196 K HA 0.121 4.441 4.320 -0.000 0.000 0.286 196 K C 1.402 178.113 176.600 0.185 0.000 1.051 196 K CA -0.481 55.872 56.287 0.111 0.000 0.974 196 K CB 0.437 32.994 32.500 0.094 0.000 0.968 196 K HN 0.109 nan 8.250 nan 0.000 0.475 197 V N 2.802 122.766 119.914 0.083 0.000 2.231 197 V HA -0.219 3.901 4.120 -0.000 0.000 0.248 197 V C 1.648 177.730 176.094 -0.020 0.000 1.054 197 V CA 2.203 64.520 62.300 0.028 0.000 1.015 197 V CB -0.556 31.247 31.823 -0.034 0.000 0.638 197 V HN 1.037 nan 8.190 nan 0.000 0.444 198 G N -0.919 107.873 108.800 -0.014 0.000 3.471 198 G HA2 0.075 4.035 3.960 -0.000 0.000 0.254 198 G HA3 0.075 4.035 3.960 -0.000 0.000 0.254 198 G C 0.709 175.604 174.900 -0.009 0.000 1.199 198 G CA 0.242 45.312 45.100 -0.050 0.000 1.683 198 G HN 0.726 nan 8.290 nan 0.000 0.625 199 Y N -0.977 119.316 120.300 -0.012 0.000 2.365 199 Y HA 0.188 4.738 4.550 -0.000 0.000 0.293 199 Y C 2.204 178.103 175.900 -0.002 0.000 1.119 199 Y CA 0.663 58.758 58.100 -0.009 0.000 1.203 199 Y CB -0.233 38.223 38.460 -0.005 0.000 1.026 199 Y HN 0.210 nan 8.280 nan 0.000 0.549 200 M N 1.602 120.904 119.600 -0.496 0.000 2.159 200 M HA -0.100 4.380 4.480 -0.000 0.000 0.263 200 M C 2.132 178.386 176.300 -0.077 0.000 1.063 200 M CA 1.677 56.816 55.300 -0.270 0.000 1.110 200 M CB -0.504 31.864 32.600 -0.388 0.000 1.374 200 M HN 0.316 nan 8.290 nan 0.000 0.411 201 K N -0.451 119.898 120.400 -0.086 0.000 2.360 201 K HA -0.132 4.188 4.320 -0.000 0.000 0.201 201 K C 1.062 177.660 176.600 -0.004 0.000 1.046 201 K CA 1.067 57.329 56.287 -0.041 0.000 0.945 201 K CB 0.081 32.552 32.500 -0.048 0.000 0.750 201 K HN 0.362 nan 8.250 nan 0.000 0.464 202 K N -0.299 120.116 120.400 0.025 0.000 2.358 202 K HA 0.089 4.409 4.320 -0.000 0.000 0.200 202 K C -0.130 176.503 176.600 0.054 0.000 1.030 202 K CA -0.098 56.212 56.287 0.038 0.000 1.097 202 K CB 0.772 33.300 32.500 0.046 0.000 0.862 202 K HN -0.021 nan 8.250 nan 0.000 0.534 203 Q N 1.924 121.770 119.800 0.077 0.000 2.389 203 Q HA 0.091 4.431 4.340 -0.000 0.000 0.244 203 Q C -1.757 174.274 176.000 0.051 0.000 1.056 203 Q CA -1.686 54.169 55.803 0.086 0.000 0.908 203 Q CB 1.166 29.989 28.738 0.141 0.000 1.273 203 Q HN 0.086 nan 8.270 nan 0.000 0.471 204 P HA -0.153 nan 4.420 nan 0.000 0.218 204 P C 0.436 177.753 177.300 0.027 0.000 1.148 204 P CA 1.206 64.322 63.100 0.026 0.000 0.822 204 P CB 0.611 32.323 31.700 0.020 0.000 0.784 205 D N -0.680 119.742 120.400 0.037 0.000 2.417 205 D HA 0.111 4.751 4.640 -0.000 0.000 0.207 205 D C 0.981 177.305 176.300 0.042 0.000 1.075 205 D CA -0.165 53.856 54.000 0.035 0.000 0.851 205 D CB 0.170 40.991 40.800 0.036 0.000 0.976 205 D HN 0.216 nan 8.370 nan 0.000 0.505 206 I N -1.818 118.784 120.570 0.054 0.000 2.910 206 I HA 0.686 4.856 4.170 -0.000 0.000 0.310 206 I C -0.356 175.791 176.117 0.049 0.000 1.043 206 I CA -0.743 60.593 61.300 0.060 0.000 1.053 206 I CB 2.168 40.221 38.000 0.088 0.000 1.242 206 I HN -0.142 nan 8.210 nan 0.000 0.452 207 T N -1.040 113.540 114.554 0.043 0.000 2.838 207 T HA 0.370 4.720 4.350 -0.000 0.000 0.292 207 T C 0.268 174.982 174.700 0.024 0.000 1.113 207 T CA -0.760 61.352 62.100 0.020 0.000 1.008 207 T CB 1.441 70.316 68.868 0.012 0.000 1.259 207 T HN 0.737 nan 8.240 nan 0.000 0.520 208 N N 0.249 118.948 118.700 -0.002 0.000 2.223 208 N HA -0.102 4.638 4.740 -0.000 0.000 0.185 208 N C 1.890 177.427 175.510 0.044 0.000 1.016 208 N CA 1.101 54.157 53.050 0.009 0.000 0.863 208 N CB -0.137 38.341 38.487 -0.015 0.000 0.983 208 N HN 0.480 nan 8.380 nan 0.000 0.429 209 S N 1.090 116.812 115.700 0.037 0.000 2.356 209 S HA -0.101 4.369 4.470 -0.000 0.000 0.223 209 S C 1.978 176.616 174.600 0.064 0.000 1.032 209 S CA 1.085 59.315 58.200 0.050 0.000 1.005 209 S CB -0.135 63.084 63.200 0.031 0.000 0.867 209 S HN 0.314 nan 8.310 nan 0.000 0.449 210 M N 0.797 120.430 119.600 0.056 0.000 2.117 210 M HA -0.113 4.367 4.480 -0.000 0.000 0.262 210 M C 2.421 178.770 176.300 0.083 0.000 1.065 210 M CA 1.321 56.658 55.300 0.061 0.000 1.114 210 M CB -0.505 32.129 32.600 0.056 0.000 1.361 210 M HN 0.229 nan 8.290 nan 0.000 0.408 211 R N 0.951 121.506 120.500 0.092 0.000 2.070 211 R HA -0.142 4.198 4.340 -0.000 0.000 0.233 211 R C 2.290 178.658 176.300 0.113 0.000 1.137 211 R CA 1.806 57.974 56.100 0.113 0.000 0.945 211 R CB -0.365 30.005 30.300 0.117 0.000 0.845 211 R HN 0.346 nan 8.270 nan 0.000 0.430 212 A N 1.180 124.066 122.820 0.109 0.000 1.917 212 A HA -0.203 4.117 4.320 -0.000 0.000 0.219 212 A C 2.196 179.853 177.584 0.122 0.000 1.182 212 A CA 1.814 53.923 52.037 0.121 0.000 0.633 212 A CB -0.629 18.473 19.000 0.170 0.000 0.819 212 A HN 0.425 nan 8.150 nan 0.000 0.448 213 I N -1.168 119.475 120.570 0.122 0.000 2.179 213 I HA -0.231 3.939 4.170 -0.000 0.000 0.242 213 I C 2.451 178.672 176.117 0.173 0.000 1.088 213 I CA 1.309 62.685 61.300 0.126 0.000 1.357 213 I CB -0.288 37.764 38.000 0.086 0.000 1.051 213 I HN 0.418 nan 8.210 nan 0.000 0.409 214 L N 0.443 121.767 121.223 0.168 0.000 1.989 214 L HA -0.183 4.157 4.340 -0.000 0.000 0.211 214 L C 2.447 179.498 176.870 0.301 0.000 1.071 214 L CA 1.798 56.790 54.840 0.253 0.000 0.749 214 L CB -0.414 41.763 42.059 0.196 0.000 0.890 214 L HN -0.031 nan 8.230 nan 0.000 0.431 215 V N -0.066 119.954 119.914 0.176 0.000 2.255 215 V HA -0.363 3.757 4.120 -0.000 0.000 0.247 215 V C 2.327 178.479 176.094 0.097 0.000 1.051 215 V CA 2.186 64.549 62.300 0.105 0.000 1.018 215 V CB -0.915 30.934 31.823 0.043 0.000 0.641 215 V HN 0.625 nan 8.190 nan 0.000 0.445 216 D N -1.383 119.083 120.400 0.110 0.000 2.158 216 D HA -0.282 4.358 4.640 -0.000 0.000 0.197 216 D C 1.865 178.264 176.300 0.165 0.000 0.995 216 D CA 1.666 55.727 54.000 0.101 0.000 0.846 216 D CB -0.203 40.657 40.800 0.100 0.000 0.941 216 D HN 0.586 nan 8.370 nan 0.000 0.456 217 W N 0.844 122.170 121.300 0.043 0.000 2.379 217 W HA -0.052 4.608 4.660 -0.000 0.000 0.307 217 W C 1.685 178.241 176.519 0.062 0.000 1.200 217 W CA 1.072 58.451 57.345 0.057 0.000 1.297 217 W CB -0.567 28.931 29.460 0.063 0.000 1.140 217 W HN 0.009 nan 8.180 nan 0.000 0.507 218 L N 0.164 121.329 121.223 -0.097 0.000 2.127 218 L HA -0.245 4.095 4.340 -0.000 0.000 0.211 218 L C 2.256 179.004 176.870 -0.203 0.000 1.089 218 L CA 1.207 55.857 54.840 -0.316 0.000 0.757 218 L CB -1.150 40.845 42.059 -0.108 0.000 0.899 218 L HN -0.114 nan 8.230 nan 0.000 0.434 219 V N -0.327 119.537 119.914 -0.084 0.000 2.407 219 V HA -0.271 3.849 4.120 -0.000 0.000 0.248 219 V C 2.368 178.439 176.094 -0.039 0.000 1.055 219 V CA 1.706 63.984 62.300 -0.036 0.000 1.049 219 V CB -0.366 31.464 31.823 0.011 0.000 0.662 219 V HN 0.449 nan 8.190 nan 0.000 0.455 220 E N -0.201 119.963 120.200 -0.060 0.000 2.047 220 E HA -0.167 4.183 4.350 -0.000 0.000 0.191 220 E C 2.276 178.820 176.600 -0.094 0.000 0.987 220 E CA 1.430 57.805 56.400 -0.040 0.000 0.799 220 E CB -0.151 29.557 29.700 0.015 0.000 0.752 220 E HN 0.406 nan 8.360 nan 0.000 0.449 221 V N 0.754 120.501 119.914 -0.279 0.000 2.469 221 V HA -0.237 3.883 4.120 -0.000 0.000 0.251 221 V C 2.234 178.288 176.094 -0.068 0.000 1.064 221 V CA 1.924 64.071 62.300 -0.255 0.000 1.066 221 V CB -0.872 30.572 31.823 -0.631 0.000 0.667 221 V HN 0.425 nan 8.190 nan 0.000 0.461 222 G N -0.686 108.067 108.800 -0.078 0.000 2.421 222 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.216 222 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.216 222 G C 1.510 176.439 174.900 0.048 0.000 1.171 222 G CA 0.590 45.693 45.100 0.005 0.000 0.775 222 G HN 0.468 nan 8.290 nan 0.000 0.543 223 E N 0.527 120.745 120.200 0.030 0.000 2.072 223 E HA -0.067 4.283 4.350 -0.000 0.000 0.191 223 E C 2.522 179.128 176.600 0.010 0.000 0.985 223 E CA 0.556 56.971 56.400 0.024 0.000 0.801 223 E CB -0.181 29.531 29.700 0.020 0.000 0.750 223 E HN 0.327 nan 8.360 nan 0.000 0.452 224 E N -0.061 120.151 120.200 0.020 0.000 2.153 224 E HA -0.147 4.203 4.350 -0.000 0.000 0.194 224 E C 1.220 177.724 176.600 -0.160 0.000 0.988 224 E CA 0.898 57.270 56.400 -0.046 0.000 0.811 224 E CB -0.160 29.539 29.700 -0.001 0.000 0.746 224 E HN 0.432 nan 8.360 nan 0.000 0.466 225 Y N -0.095 120.152 120.300 -0.087 0.000 2.524 225 Y HA 0.135 4.685 4.550 -0.000 0.000 0.266 225 Y C 0.155 176.032 175.900 -0.039 0.000 1.180 225 Y CA -0.503 57.546 58.100 -0.084 0.000 1.244 225 Y CB 0.493 38.861 38.460 -0.153 0.000 1.125 225 Y HN -0.214 nan 8.280 nan 0.000 0.524 226 K N 0.834 121.271 120.400 0.062 0.000 3.278 226 K HA -0.196 4.124 4.320 -0.000 0.000 0.270 226 K C -0.915 175.734 176.600 0.082 0.000 0.955 226 K CA 0.475 56.790 56.287 0.046 0.000 0.723 226 K CB -1.775 30.733 32.500 0.013 0.000 1.382 226 K HN 0.411 nan 8.250 nan 0.000 0.461 227 L N 0.680 121.963 121.223 0.100 0.000 2.399 227 L HA 0.246 4.586 4.340 -0.000 0.000 0.265 227 L C 1.108 178.037 176.870 0.097 0.000 1.089 227 L CA -1.046 53.858 54.840 0.107 0.000 0.802 227 L CB 0.759 42.885 42.059 0.112 0.000 1.180 227 L HN 0.165 nan 8.230 nan 0.000 0.454 228 Q N 1.059 120.918 119.800 0.099 0.000 2.421 228 Q HA 0.044 4.384 4.340 -0.000 0.000 0.255 228 Q C 0.568 176.642 176.000 0.124 0.000 1.013 228 Q CA -0.015 55.851 55.803 0.105 0.000 0.895 228 Q CB 0.573 29.366 28.738 0.092 0.000 1.271 228 Q HN 0.455 nan 8.270 nan 0.000 0.460 229 N N 1.577 120.370 118.700 0.155 0.000 2.120 229 N HA -0.197 4.543 4.740 -0.000 0.000 0.188 229 N C 1.395 177.039 175.510 0.223 0.000 1.024 229 N CA 1.169 54.342 53.050 0.204 0.000 0.852 229 N CB -0.004 38.632 38.487 0.247 0.000 1.003 229 N HN 0.573 nan 8.380 nan 0.000 0.424 230 E N 0.517 120.802 120.200 0.141 0.000 2.147 230 E HA -0.147 4.203 4.350 -0.000 0.000 0.199 230 E C 1.488 178.149 176.600 0.101 0.000 1.005 230 E CA 1.645 58.104 56.400 0.097 0.000 0.810 230 E CB -0.439 29.299 29.700 0.064 0.000 0.736 230 E HN 0.280 nan 8.360 nan 0.000 0.460 231 T N 0.975 115.583 114.554 0.090 0.000 2.746 231 T HA -0.113 4.237 4.350 -0.000 0.000 0.267 231 T C 1.754 176.446 174.700 -0.013 0.000 1.039 231 T CA 1.087 63.213 62.100 0.043 0.000 1.142 231 T CB -0.295 68.614 68.868 0.069 0.000 0.866 231 T HN 0.169 nan 8.240 nan 0.000 0.444 232 L N 0.025 121.262 121.223 0.024 0.000 1.955 232 L HA -0.202 4.138 4.340 -0.000 0.000 0.213 232 L C 2.536 179.349 176.870 -0.096 0.000 1.072 232 L CA 1.985 56.797 54.840 -0.046 0.000 0.755 232 L CB -0.461 41.571 42.059 -0.045 0.000 0.888 232 L HN 0.351 nan 8.230 nan 0.000 0.432 233 H N -0.360 118.665 119.070 -0.074 0.000 2.289 233 H HA -0.262 4.294 4.556 -0.000 0.000 0.294 233 H C 2.204 177.423 175.328 -0.182 0.000 1.095 233 H CA 2.323 58.315 56.048 -0.093 0.000 1.256 233 H CB -0.388 29.339 29.762 -0.058 0.000 1.359 233 H HN 0.246 nan 8.280 nan 0.000 0.487 234 L N -0.344 120.806 121.223 -0.121 0.000 2.042 234 L HA -0.251 4.089 4.340 -0.000 0.000 0.210 234 L C 2.738 179.077 176.870 -0.885 0.000 1.076 234 L CA 1.014 55.577 54.840 -0.462 0.000 0.749 234 L CB -0.545 41.250 42.059 -0.441 0.000 0.893 234 L HN 0.388 nan 8.230 nan 0.000 0.432 235 A N -0.475 122.000 122.820 -0.575 0.000 1.902 235 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 235 A C 2.304 179.739 177.584 -0.250 0.000 1.181 235 A CA 1.826 53.592 52.037 -0.453 0.000 0.623 235 A CB -0.835 18.038 19.000 -0.210 0.000 0.818 235 A HN 0.210 nan 8.150 nan 0.000 0.443 236 V N 1.481 121.291 119.914 -0.173 0.000 2.332 236 V HA -0.292 3.828 4.120 -0.000 0.000 0.248 236 V C 2.563 178.644 176.094 -0.020 0.000 1.055 236 V CA 2.146 64.406 62.300 -0.067 0.000 1.038 236 V CB -1.058 30.722 31.823 -0.072 0.000 0.651 236 V HN 0.788 nan 8.190 nan 0.000 0.450 237 N N -0.013 118.649 118.700 -0.064 0.000 2.069 237 N HA -0.228 4.512 4.740 -0.000 0.000 0.191 237 N C 1.987 177.591 175.510 0.157 0.000 1.031 237 N CA 2.123 55.194 53.050 0.035 0.000 0.852 237 N CB -0.315 38.182 38.487 0.017 0.000 1.018 237 N HN 0.678 nan 8.380 nan 0.000 0.423 238 Y N 0.761 121.040 120.300 -0.035 0.000 2.181 238 Y HA -0.136 4.414 4.550 -0.000 0.000 0.288 238 Y C 2.622 178.517 175.900 -0.009 0.000 1.146 238 Y CA 0.436 58.509 58.100 -0.045 0.000 1.164 238 Y CB -0.105 38.300 38.460 -0.091 0.000 0.982 238 Y HN 0.029 nan 8.280 nan 0.000 0.515 239 I N 0.242 120.899 120.570 0.146 0.000 2.113 239 I HA -0.325 3.845 4.170 -0.000 0.000 0.238 239 I C 2.002 178.172 176.117 0.089 0.000 1.070 239 I CA 1.355 62.715 61.300 0.100 0.000 1.332 239 I CB -0.461 37.585 38.000 0.077 0.000 1.044 239 I HN 0.192 nan 8.210 nan 0.000 0.402 240 D N 0.803 121.245 120.400 0.070 0.000 2.116 240 D HA -0.194 4.446 4.640 -0.000 0.000 0.193 240 D C 2.363 178.540 176.300 -0.204 0.000 0.998 240 D CA 1.470 55.461 54.000 -0.015 0.000 0.836 240 D CB -0.279 40.607 40.800 0.143 0.000 0.951 240 D HN 0.276 nan 8.370 nan 0.000 0.449 241 R N -0.638 119.836 120.500 -0.043 0.000 2.115 241 R HA -0.078 4.262 4.340 -0.000 0.000 0.230 241 R C 2.264 178.506 176.300 -0.096 0.000 1.111 241 R CA 0.564 56.623 56.100 -0.069 0.000 0.976 241 R CB -0.363 29.941 30.300 0.005 0.000 0.870 241 R HN 0.186 nan 8.270 nan 0.000 0.445 242 F N 0.965 120.821 119.950 -0.158 0.000 2.186 242 F HA -0.052 4.475 4.527 -0.000 0.000 0.299 242 F C 1.591 177.275 175.800 -0.193 0.000 1.090 242 F CA 1.204 59.117 58.000 -0.146 0.000 1.307 242 F CB 0.111 39.050 39.000 -0.102 0.000 1.019 242 F HN -0.099 nan 8.300 nan 0.000 0.489 243 L N -0.779 120.354 121.223 -0.150 0.000 2.478 243 L HA -0.078 4.262 4.340 -0.000 0.000 0.223 243 L C 2.086 178.630 176.870 -0.544 0.000 1.140 243 L CA 0.526 55.180 54.840 -0.310 0.000 0.842 243 L CB -0.707 41.171 42.059 -0.302 0.000 0.953 243 L HN 0.065 nan 8.230 nan 0.000 0.452 244 S N -0.545 114.811 115.700 -0.574 0.000 2.489 244 S HA -0.062 4.408 4.470 -0.000 0.000 0.228 244 S C 1.880 176.352 174.600 -0.212 0.000 0.995 244 S CA 1.213 59.191 58.200 -0.370 0.000 0.934 244 S CB 0.145 63.188 63.200 -0.262 0.000 0.771 244 S HN 0.628 nan 8.310 nan 0.000 0.522 245 S N -0.951 114.580 115.700 -0.281 0.000 2.691 245 S HA 0.377 4.847 4.470 -0.000 0.000 0.258 245 S C 0.264 174.685 174.600 -0.298 0.000 1.078 245 S CA -0.395 57.658 58.200 -0.245 0.000 1.000 245 S CB 0.153 63.210 63.200 -0.238 0.000 0.942 245 S HN 0.116 nan 8.310 nan 0.000 0.521 246 M N 2.692 122.003 119.600 -0.482 0.000 2.209 246 M HA 0.518 4.998 4.480 -0.000 0.000 0.355 246 M C -0.176 175.995 176.300 -0.216 0.000 1.171 246 M CA -0.388 54.632 55.300 -0.467 0.000 1.069 246 M CB 0.996 32.972 32.600 -1.040 0.000 1.622 246 M HN 0.214 nan 8.290 nan 0.000 0.459 247 S N 2.791 118.431 115.700 -0.100 0.000 2.489 247 S HA 0.637 5.107 4.470 -0.000 0.000 0.277 247 S C -0.602 174.019 174.600 0.035 0.000 1.230 247 S CA -0.542 57.649 58.200 -0.015 0.000 1.053 247 S CB 0.354 63.549 63.200 -0.009 0.000 0.955 247 S HN 0.487 nan 8.310 nan 0.000 0.488 248 V N 6.253 126.212 119.914 0.074 0.000 2.735 248 V HA 0.480 4.600 4.120 -0.000 0.000 0.310 248 V C -0.220 175.921 176.094 0.079 0.000 1.061 248 V CA -0.909 61.451 62.300 0.099 0.000 0.913 248 V CB 1.871 33.785 31.823 0.151 0.000 1.005 248 V HN 0.800 nan 8.190 nan 0.000 0.428 249 L N 4.079 125.344 121.223 0.069 0.000 2.350 249 L HA 0.438 4.778 4.340 -0.000 0.000 0.275 249 L C 1.949 178.858 176.870 0.064 0.000 1.099 249 L CA -0.524 54.351 54.840 0.058 0.000 0.808 249 L CB 1.058 43.148 42.059 0.051 0.000 1.149 249 L HN 0.831 nan 8.230 nan 0.000 0.442 250 R N 2.097 122.630 120.500 0.055 0.000 2.119 250 R HA -0.174 4.166 4.340 -0.000 0.000 0.246 250 R C 1.601 177.935 176.300 0.057 0.000 1.146 250 R CA 1.714 57.845 56.100 0.052 0.000 0.962 250 R CB -0.985 29.337 30.300 0.036 0.000 0.863 250 R HN 0.836 nan 8.270 nan 0.000 0.442 251 G N 0.860 109.695 108.800 0.058 0.000 2.470 251 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.220 251 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.220 251 G C 1.317 176.312 174.900 0.159 0.000 1.121 251 G CA 0.424 45.570 45.100 0.075 0.000 0.766 251 G HN 0.194 nan 8.290 nan 0.000 0.553 252 K N -0.496 119.981 120.400 0.128 0.000 2.354 252 K HA 0.247 4.567 4.320 -0.000 0.000 0.194 252 K C 2.086 178.713 176.600 0.046 0.000 1.045 252 K CA -0.348 56.003 56.287 0.107 0.000 1.026 252 K CB -0.172 32.359 32.500 0.051 0.000 0.866 252 K HN 0.278 nan 8.250 nan 0.000 0.530 253 L N 2.338 123.604 121.223 0.072 0.000 2.034 253 L HA -0.256 4.084 4.340 -0.000 0.000 0.217 253 L C 2.314 179.207 176.870 0.039 0.000 1.077 253 L CA 2.004 56.879 54.840 0.059 0.000 0.769 253 L CB -0.506 41.598 42.059 0.076 0.000 0.890 253 L HN 0.269 nan 8.230 nan 0.000 0.435 254 Q N -1.589 118.256 119.800 0.075 0.000 2.226 254 Q HA -0.209 4.131 4.340 -0.000 0.000 0.204 254 Q C 2.133 178.142 176.000 0.015 0.000 0.975 254 Q CA 1.391 57.243 55.803 0.081 0.000 0.866 254 Q CB -0.143 28.634 28.738 0.065 0.000 0.915 254 Q HN 0.520 nan 8.270 nan 0.000 0.440 255 L N -0.276 120.753 121.223 -0.323 0.000 2.056 255 L HA -0.113 4.227 4.340 -0.000 0.000 0.207 255 L C 2.036 178.702 176.870 -0.340 0.000 1.078 255 L CA 1.406 55.815 54.840 -0.719 0.000 0.749 255 L CB -0.685 40.748 42.059 -1.042 0.000 0.901 255 L HN 0.053 nan 8.230 nan 0.000 0.433 256 V N 0.174 119.930 119.914 -0.263 0.000 2.343 256 V HA -0.195 3.925 4.120 -0.000 0.000 0.247 256 V C 2.635 178.622 176.094 -0.178 0.000 1.051 256 V CA 1.706 63.816 62.300 -0.315 0.000 1.036 256 V CB -1.638 30.008 31.823 -0.296 0.000 0.654 256 V HN 0.610 nan 8.190 nan 0.000 0.451 257 G N -0.256 108.531 108.800 -0.020 0.000 2.459 257 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.217 257 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.217 257 G C 1.702 176.668 174.900 0.111 0.000 1.183 257 G CA 1.642 46.808 45.100 0.109 0.000 0.776 257 G HN 0.462 nan 8.290 nan 0.000 0.552 258 T N 1.789 116.448 114.554 0.175 0.000 2.684 258 T HA -0.051 4.299 4.350 -0.000 0.000 0.267 258 T C 2.814 177.450 174.700 -0.107 0.000 1.036 258 T CA 1.781 63.968 62.100 0.145 0.000 1.148 258 T CB -0.502 68.504 68.868 0.230 0.000 0.863 258 T HN 0.399 nan 8.240 nan 0.000 0.436 259 A N 1.606 124.333 122.820 -0.156 0.000 1.883 259 A HA 0.059 4.379 4.320 -0.000 0.000 0.217 259 A C 2.684 180.139 177.584 -0.214 0.000 1.186 259 A CA 2.105 54.007 52.037 -0.224 0.000 0.624 259 A CB -1.279 17.569 19.000 -0.254 0.000 0.822 259 A HN 0.527 nan 8.150 nan 0.000 0.444 260 A N -1.243 121.485 122.820 -0.153 0.000 1.883 260 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 260 A C 2.186 179.724 177.584 -0.077 0.000 1.186 260 A CA 2.466 54.477 52.037 -0.043 0.000 0.624 260 A CB -0.553 18.441 19.000 -0.010 0.000 0.822 260 A HN 0.515 nan 8.150 nan 0.000 0.444 261 M N -0.735 118.778 119.600 -0.146 0.000 2.108 261 M HA -0.124 4.356 4.480 -0.000 0.000 0.261 261 M C 1.891 177.943 176.300 -0.414 0.000 1.066 261 M CA 1.653 56.841 55.300 -0.186 0.000 1.107 261 M CB -0.747 31.808 32.600 -0.076 0.000 1.356 261 M HN 0.416 nan 8.290 nan 0.000 0.406 262 L N -0.357 120.402 121.223 -0.773 0.000 2.017 262 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 262 L C 2.077 178.730 176.870 -0.362 0.000 1.073 262 L CA 1.895 56.149 54.840 -0.977 0.000 0.745 262 L CB -1.037 40.479 42.059 -0.906 0.000 0.894 262 L HN 0.406 nan 8.230 nan 0.000 0.432 263 L N -0.311 120.794 121.223 -0.196 0.000 2.012 263 L HA -0.202 4.138 4.340 -0.000 0.000 0.210 263 L C 2.675 179.624 176.870 0.132 0.000 1.073 263 L CA 1.374 56.197 54.840 -0.029 0.000 0.748 263 L CB -0.920 41.120 42.059 -0.033 0.000 0.891 263 L HN 0.412 nan 8.230 nan 0.000 0.431 264 A N -0.979 121.932 122.820 0.152 0.000 2.024 264 A HA -0.188 4.132 4.320 -0.000 0.000 0.220 264 A C 2.461 180.129 177.584 0.140 0.000 1.164 264 A CA 2.073 54.192 52.037 0.137 0.000 0.643 264 A CB -0.448 18.483 19.000 -0.114 0.000 0.806 264 A HN 0.421 nan 8.150 nan 0.000 0.451 265 S N -0.293 115.444 115.700 0.061 0.000 2.345 265 S HA -0.093 4.377 4.470 -0.000 0.000 0.219 265 S C 1.917 176.578 174.600 0.101 0.000 1.031 265 S CA 1.327 59.583 58.200 0.094 0.000 0.984 265 S CB -0.231 63.035 63.200 0.110 0.000 0.874 265 S HN 0.635 nan 8.310 nan 0.000 0.451 266 K N 0.349 120.795 120.400 0.076 0.000 2.113 266 K HA -0.133 4.187 4.320 -0.000 0.000 0.208 266 K C 1.853 178.510 176.600 0.095 0.000 1.047 266 K CA 1.487 57.818 56.287 0.073 0.000 0.928 266 K CB -0.297 32.235 32.500 0.054 0.000 0.716 266 K HN 0.329 nan 8.250 nan 0.000 0.446 267 F N 1.660 121.629 119.950 0.032 0.000 2.098 267 F HA -0.152 4.375 4.527 -0.000 0.000 0.294 267 F C 2.385 178.203 175.800 0.031 0.000 1.107 267 F CA 1.558 59.586 58.000 0.046 0.000 1.234 267 F CB 0.115 39.175 39.000 0.100 0.000 1.002 267 F HN -0.079 nan 8.300 nan 0.000 0.472 268 E N 0.211 120.524 120.200 0.189 0.000 2.127 268 E HA -0.003 4.347 4.350 -0.000 0.000 0.191 268 E C 0.442 177.043 176.600 0.000 0.000 0.964 268 E CA 0.238 56.686 56.400 0.081 0.000 0.832 268 E CB -0.192 29.630 29.700 0.205 0.000 0.790 268 E HN 0.184 nan 8.360 nan 0.000 0.465 269 E N 0.651 120.871 120.200 0.033 0.000 2.398 269 E HA -0.004 4.346 4.350 -0.000 0.000 0.263 269 E C 1.395 177.955 176.600 -0.066 0.000 1.046 269 E CA 0.090 56.502 56.400 0.020 0.000 0.908 269 E CB 0.781 30.530 29.700 0.083 0.000 0.963 269 E HN 0.261 nan 8.360 nan 0.000 0.431 270 I N 0.929 121.426 120.570 -0.122 0.000 2.202 270 I HA -0.225 3.945 4.170 -0.000 0.000 0.242 270 I C 0.322 176.130 176.117 -0.516 0.000 1.091 270 I CA 1.265 62.342 61.300 -0.372 0.000 1.368 270 I CB 0.002 37.704 38.000 -0.497 0.000 1.058 270 I HN 0.381 nan 8.210 nan 0.000 0.410 271 Y N 2.011 122.330 120.300 0.032 0.000 2.646 271 Y HA 0.363 4.913 4.550 -0.000 0.000 0.334 271 Y C -2.196 173.744 175.900 0.067 0.000 1.004 271 Y CA -2.614 55.511 58.100 0.042 0.000 1.301 271 Y CB 0.154 38.636 38.460 0.038 0.000 1.093 271 Y HN -0.004 nan 8.280 nan 0.000 0.530 272 P HA 0.213 nan 4.420 nan 0.000 0.274 272 P C -2.590 174.837 177.300 0.213 0.000 1.231 272 P CA -1.345 61.864 63.100 0.182 0.000 0.790 272 P CB 0.852 32.632 31.700 0.134 0.000 0.951 273 P HA 0.137 nan 4.420 nan 0.000 0.269 273 P C -0.323 177.123 177.300 0.243 0.000 1.215 273 P CA 0.078 63.317 63.100 0.231 0.000 0.780 273 P CB 0.364 32.132 31.700 0.112 0.000 0.898 274 E N 0.218 120.515 120.200 0.162 0.000 2.343 274 E HA 0.074 4.424 4.350 -0.000 0.000 0.269 274 E C 1.066 177.746 176.600 0.133 0.000 1.047 274 E CA -0.712 55.761 56.400 0.122 0.000 0.874 274 E CB 0.476 30.218 29.700 0.070 0.000 1.033 274 E HN 0.055 nan 8.360 nan 0.000 0.409 275 V N 2.195 122.169 119.914 0.100 0.000 2.363 275 V HA -0.399 3.721 4.120 -0.000 0.000 0.254 275 V C 2.161 178.250 176.094 -0.007 0.000 1.074 275 V CA 2.448 64.796 62.300 0.080 0.000 1.069 275 V CB -1.073 30.762 31.823 0.020 0.000 0.659 275 V HN 0.899 nan 8.190 nan 0.000 0.455 276 A N 0.003 122.754 122.820 -0.115 0.000 1.884 276 A HA -0.318 4.002 4.320 -0.000 0.000 0.219 276 A C 2.192 179.284 177.584 -0.820 0.000 1.197 276 A CA 2.299 54.098 52.037 -0.397 0.000 0.637 276 A CB -0.584 18.242 19.000 -0.289 0.000 0.827 276 A HN 0.679 nan 8.150 nan 0.000 0.450 277 E N -1.540 118.405 120.200 -0.426 0.000 2.150 277 E HA -0.141 4.209 4.350 -0.000 0.000 0.193 277 E C 1.644 178.094 176.600 -0.249 0.000 0.985 277 E CA 1.087 57.365 56.400 -0.204 0.000 0.814 277 E CB -0.267 29.515 29.700 0.137 0.000 0.752 277 E HN 0.732 nan 8.360 nan 0.000 0.466 278 F N 0.309 120.148 119.950 -0.185 0.000 2.259 278 F HA -0.125 4.402 4.527 -0.000 0.000 0.298 278 F C 2.211 178.004 175.800 -0.012 0.000 1.088 278 F CA 0.553 58.466 58.000 -0.146 0.000 1.358 278 F CB 0.004 38.921 39.000 -0.139 0.000 1.040 278 F HN -0.140 nan 8.300 nan 0.000 0.505 279 V N -1.039 118.924 119.914 0.082 0.000 2.515 279 V HA -0.313 3.807 4.120 -0.000 0.000 0.250 279 V C 1.915 178.135 176.094 0.210 0.000 1.058 279 V CA 1.575 63.946 62.300 0.118 0.000 1.064 279 V CB -1.034 30.800 31.823 0.019 0.000 0.675 279 V HN 0.397 nan 8.190 nan 0.000 0.461 280 Y N 0.615 121.001 120.300 0.143 0.000 2.145 280 Y HA -0.214 4.336 4.550 -0.000 0.000 0.286 280 Y C 2.474 178.476 175.900 0.170 0.000 1.145 280 Y CA 1.486 59.668 58.100 0.136 0.000 1.148 280 Y CB -0.342 38.200 38.460 0.135 0.000 0.981 280 Y HN 0.316 nan 8.280 nan 0.000 0.507 281 I N -1.143 119.641 120.570 0.356 0.000 2.916 281 I HA -0.157 4.013 4.170 -0.000 0.000 0.267 281 I C 1.977 178.381 176.117 0.479 0.000 1.263 281 I CA 1.640 63.168 61.300 0.380 0.000 1.471 281 I CB -0.766 37.396 38.000 0.269 0.000 1.089 281 I HN 0.139 nan 8.210 nan 0.000 0.468 282 T N -3.125 111.660 114.554 0.385 0.000 3.129 282 T HA 0.016 4.366 4.350 -0.000 0.000 0.251 282 T C 0.709 175.475 174.700 0.110 0.000 1.117 282 T CA 0.362 62.622 62.100 0.267 0.000 1.034 282 T CB -0.402 68.645 68.868 0.297 0.000 0.968 282 T HN 0.488 nan 8.240 nan 0.000 0.526 283 D N 1.642 122.135 120.400 0.155 0.000 2.981 283 D HA -0.139 4.501 4.640 -0.000 0.000 0.223 283 D C -0.557 175.773 176.300 0.050 0.000 1.151 283 D CA 1.172 55.225 54.000 0.088 0.000 0.827 283 D CB -1.844 38.978 40.800 0.036 0.000 1.101 283 D HN 0.638 nan 8.370 nan 0.000 0.426 284 D N -1.824 118.629 120.400 0.087 0.000 2.718 284 D HA -0.169 4.471 4.640 -0.000 0.000 0.242 284 D C 1.178 177.455 176.300 -0.037 0.000 1.123 284 D CA 1.532 55.567 54.000 0.059 0.000 0.690 284 D CB -1.628 39.211 40.800 0.065 0.000 1.059 284 D HN 0.525 nan 8.370 nan 0.000 0.429 285 T N -4.090 110.380 114.554 -0.140 0.000 3.001 285 T HA 0.237 4.587 4.350 -0.000 0.000 0.251 285 T C 0.232 174.608 174.700 -0.540 0.000 1.040 285 T CA 0.159 62.031 62.100 -0.379 0.000 0.985 285 T CB 0.430 68.961 68.868 -0.562 0.000 1.011 285 T HN 0.226 nan 8.240 nan 0.000 0.509 286 Y N 1.784 122.102 120.300 0.030 0.000 2.504 286 Y HA 0.547 5.097 4.550 -0.000 0.000 0.344 286 Y C 0.348 176.271 175.900 0.039 0.000 1.023 286 Y CA -1.911 56.206 58.100 0.027 0.000 1.020 286 Y CB 1.511 39.987 38.460 0.026 0.000 1.282 286 Y HN 0.113 nan 8.280 nan 0.000 0.454 287 T N -1.679 112.993 114.554 0.197 0.000 2.868 287 T HA 0.197 4.547 4.350 -0.000 0.000 0.292 287 T C 1.196 175.955 174.700 0.099 0.000 1.028 287 T CA -0.630 61.542 62.100 0.120 0.000 1.059 287 T CB 1.299 70.217 68.868 0.083 0.000 0.991 287 T HN 0.828 nan 8.240 nan 0.000 0.531 288 K N 0.832 121.274 120.400 0.069 0.000 2.103 288 K HA -0.164 4.156 4.320 -0.000 0.000 0.207 288 K C 2.248 178.864 176.600 0.027 0.000 1.048 288 K CA 1.421 57.732 56.287 0.040 0.000 0.930 288 K CB -0.175 32.339 32.500 0.023 0.000 0.716 288 K HN 0.717 nan 8.250 nan 0.000 0.444 289 K N 0.581 120.999 120.400 0.029 0.000 2.057 289 K HA -0.195 4.125 4.320 -0.000 0.000 0.207 289 K C 2.139 178.741 176.600 0.004 0.000 1.049 289 K CA 1.650 57.947 56.287 0.016 0.000 0.931 289 K CB 0.024 32.535 32.500 0.019 0.000 0.714 289 K HN 0.279 nan 8.250 nan 0.000 0.440 290 Q N 0.077 119.886 119.800 0.016 0.000 2.030 290 Q HA -0.165 4.175 4.340 -0.000 0.000 0.204 290 Q C 2.141 178.106 176.000 -0.058 0.000 0.986 290 Q CA 1.823 57.619 55.803 -0.012 0.000 0.843 290 Q CB -0.157 28.597 28.738 0.027 0.000 0.904 290 Q HN 0.146 nan 8.270 nan 0.000 0.420 291 V N 1.381 121.271 119.914 -0.040 0.000 2.380 291 V HA -0.279 3.841 4.120 -0.000 0.000 0.251 291 V C 2.206 178.256 176.094 -0.073 0.000 1.063 291 V CA 1.631 63.888 62.300 -0.071 0.000 1.055 291 V CB -0.542 31.272 31.823 -0.014 0.000 0.657 291 V HN 0.348 nan 8.190 nan 0.000 0.455 292 L N -1.002 120.198 121.223 -0.039 0.000 2.072 292 L HA -0.101 4.239 4.340 -0.000 0.000 0.205 292 L C 2.770 179.631 176.870 -0.015 0.000 1.079 292 L CA 1.396 56.220 54.840 -0.026 0.000 0.752 292 L CB -0.579 41.479 42.059 -0.002 0.000 0.906 292 L HN 0.199 nan 8.230 nan 0.000 0.436 293 R N -0.538 119.944 120.500 -0.030 0.000 2.096 293 R HA -0.203 4.137 4.340 -0.000 0.000 0.235 293 R C 2.212 178.486 176.300 -0.043 0.000 1.127 293 R CA 1.528 57.602 56.100 -0.044 0.000 0.968 293 R CB -0.271 29.991 30.300 -0.063 0.000 0.861 293 R HN 0.212 nan 8.270 nan 0.000 0.440 294 M N 1.046 120.596 119.600 -0.084 0.000 2.175 294 M HA -0.137 4.343 4.480 -0.000 0.000 0.264 294 M C 1.925 178.141 176.300 -0.141 0.000 1.063 294 M CA 1.650 56.869 55.300 -0.134 0.000 1.119 294 M CB -0.172 32.301 32.600 -0.212 0.000 1.377 294 M HN 0.056 nan 8.290 nan 0.000 0.415 295 E N -1.360 118.771 120.200 -0.115 0.000 2.077 295 E HA -0.293 4.057 4.350 -0.000 0.000 0.193 295 E C 2.116 178.658 176.600 -0.097 0.000 0.989 295 E CA 1.289 57.608 56.400 -0.134 0.000 0.800 295 E CB -0.426 29.204 29.700 -0.116 0.000 0.746 295 E HN 0.683 nan 8.360 nan 0.000 0.452 296 H N 0.759 119.754 119.070 -0.126 0.000 2.321 296 H HA -0.141 4.415 4.556 -0.000 0.000 0.300 296 H C 2.223 177.493 175.328 -0.097 0.000 1.087 296 H CA 1.588 57.577 56.048 -0.097 0.000 1.319 296 H CB -0.222 29.515 29.762 -0.042 0.000 1.379 296 H HN 0.283 nan 8.280 nan 0.000 0.501 297 L N 0.544 121.869 121.223 0.170 0.000 2.017 297 L HA -0.128 4.212 4.340 -0.000 0.000 0.208 297 L C 2.745 179.686 176.870 0.119 0.000 1.073 297 L CA 1.273 56.206 54.840 0.155 0.000 0.745 297 L CB -0.894 41.239 42.059 0.123 0.000 0.894 297 L HN 0.093 nan 8.230 nan 0.000 0.432 298 V N -0.437 119.460 119.914 -0.028 0.000 2.392 298 V HA -0.312 3.808 4.120 -0.000 0.000 0.249 298 V C 2.564 178.557 176.094 -0.169 0.000 1.059 298 V CA 1.909 64.162 62.300 -0.079 0.000 1.051 298 V CB -0.571 31.075 31.823 -0.295 0.000 0.658 298 V HN 0.423 nan 8.190 nan 0.000 0.455 299 L N -0.258 120.770 121.223 -0.324 0.000 2.056 299 L HA -0.201 4.139 4.340 -0.000 0.000 0.207 299 L C 2.614 179.180 176.870 -0.505 0.000 1.078 299 L CA 1.974 56.411 54.840 -0.672 0.000 0.749 299 L CB -0.561 40.887 42.059 -1.018 0.000 0.901 299 L HN 0.339 nan 8.230 nan 0.000 0.433 300 K N 0.115 120.385 120.400 -0.217 0.000 2.002 300 K HA -0.175 4.145 4.320 -0.000 0.000 0.209 300 K C 2.001 178.593 176.600 -0.014 0.000 1.048 300 K CA 1.725 57.994 56.287 -0.029 0.000 0.930 300 K CB -0.073 32.481 32.500 0.090 0.000 0.714 300 K HN 0.050 nan 8.250 nan 0.000 0.438 301 V N 1.725 121.643 119.914 0.008 0.000 2.343 301 V HA -0.219 3.901 4.120 -0.000 0.000 0.247 301 V C 2.141 178.208 176.094 -0.045 0.000 1.051 301 V CA 1.552 63.843 62.300 -0.016 0.000 1.036 301 V CB -0.295 31.525 31.823 -0.005 0.000 0.654 301 V HN 0.350 nan 8.190 nan 0.000 0.451 302 L N 0.944 122.127 121.223 -0.066 0.000 2.627 302 L HA 0.042 4.382 4.340 -0.000 0.000 0.233 302 L C 1.236 178.046 176.870 -0.100 0.000 1.144 302 L CA 0.744 55.516 54.840 -0.113 0.000 0.892 302 L CB -1.111 40.815 42.059 -0.221 0.000 1.039 302 L HN 0.706 nan 8.230 nan 0.000 0.442 303 T N -3.824 110.700 114.554 -0.050 0.000 3.639 303 T HA -0.332 4.018 4.350 -0.000 0.000 0.386 303 T C 0.454 175.254 174.700 0.167 0.000 0.764 303 T CA 0.646 62.791 62.100 0.074 0.000 1.954 303 T CB -2.677 66.224 68.868 0.054 0.000 1.755 303 T HN 0.384 nan 8.240 nan 0.000 0.715 304 F N -1.129 118.755 119.950 -0.110 0.000 2.993 304 F HA -0.209 4.318 4.527 -0.000 0.000 0.323 304 F C 0.854 176.576 175.800 -0.129 0.000 0.708 304 F CA 1.578 59.506 58.000 -0.120 0.000 1.007 304 F CB -1.255 37.698 39.000 -0.078 0.000 1.432 304 F HN 0.545 nan 8.300 nan 0.000 0.336 305 D N 1.900 122.291 120.400 -0.016 0.000 2.374 305 D HA 0.327 4.967 4.640 -0.000 0.000 0.240 305 D C 1.070 177.256 176.300 -0.190 0.000 1.229 305 D CA 0.065 54.035 54.000 -0.051 0.000 0.895 305 D CB 0.571 41.355 40.800 -0.028 0.000 1.046 305 D HN 0.317 nan 8.370 nan 0.000 0.498 306 L N 0.676 121.759 121.223 -0.233 0.000 2.781 306 L HA 0.211 4.551 4.340 -0.000 0.000 0.245 306 L C 1.607 178.197 176.870 -0.467 0.000 1.118 306 L CA -0.056 54.521 54.840 -0.439 0.000 0.918 306 L CB 0.292 42.001 42.059 -0.582 0.000 1.246 306 L HN 0.189 nan 8.230 nan 0.000 0.526 307 A N 1.565 124.210 122.820 -0.291 0.000 2.810 307 A HA 0.526 4.846 4.320 -0.000 0.000 0.247 307 A C 0.997 178.551 177.584 -0.051 0.000 1.576 307 A CA -0.015 51.933 52.037 -0.148 0.000 1.294 307 A CB -0.956 18.145 19.000 0.167 0.000 0.976 307 A HN 0.257 nan 8.150 nan 0.000 0.631 308 A N 1.228 124.010 122.820 -0.063 0.000 2.488 308 A HA 0.531 4.851 4.320 -0.000 0.000 0.249 308 A C -2.384 175.196 177.584 -0.008 0.000 1.083 308 A CA -1.095 50.939 52.037 -0.005 0.000 0.768 308 A CB -0.166 18.869 19.000 0.058 0.000 1.017 308 A HN 0.384 nan 8.150 nan 0.000 0.496 309 P HA 0.268 nan 4.420 nan 0.000 0.271 309 P C 0.065 177.399 177.300 0.058 0.000 1.218 309 P CA 0.211 63.304 63.100 -0.011 0.000 0.780 309 P CB 0.931 32.662 31.700 0.053 0.000 0.901 310 T N -2.042 112.522 114.554 0.016 0.000 2.916 310 T HA 0.280 4.630 4.350 -0.000 0.000 0.292 310 T C 0.954 175.682 174.700 0.046 0.000 1.064 310 T CA -0.734 61.385 62.100 0.032 0.000 1.011 310 T CB 0.675 69.507 68.868 -0.059 0.000 1.152 310 T HN -0.041 nan 8.240 nan 0.000 0.510 311 V N 1.579 121.503 119.914 0.016 0.000 2.469 311 V HA -0.154 3.966 4.120 -0.000 0.000 0.251 311 V C 2.732 178.699 176.094 -0.211 0.000 1.064 311 V CA 2.358 64.645 62.300 -0.022 0.000 1.066 311 V CB -1.189 30.654 31.823 0.033 0.000 0.667 311 V HN 0.954 nan 8.190 nan 0.000 0.461 312 N N -0.215 118.189 118.700 -0.494 0.000 2.142 312 N HA -0.175 4.565 4.740 -0.000 0.000 0.186 312 N C 1.916 177.247 175.510 -0.299 0.000 1.023 312 N CA 1.545 54.321 53.050 -0.456 0.000 0.852 312 N CB -0.122 38.017 38.487 -0.581 0.000 0.998 312 N HN 0.561 nan 8.380 nan 0.000 0.424 313 Q N -0.887 118.756 119.800 -0.262 0.000 2.002 313 Q HA -0.145 4.195 4.340 -0.000 0.000 0.204 313 Q C 1.861 177.620 176.000 -0.401 0.000 0.988 313 Q CA 1.679 57.303 55.803 -0.297 0.000 0.843 313 Q CB -0.341 28.198 28.738 -0.332 0.000 0.908 313 Q HN 0.417 nan 8.270 nan 0.000 0.420 314 F N 0.313 120.048 119.950 -0.358 0.000 2.161 314 F HA -0.228 4.299 4.527 -0.000 0.000 0.300 314 F C 2.150 177.331 175.800 -1.031 0.000 1.089 314 F CA 0.585 58.225 58.000 -0.599 0.000 1.282 314 F CB -0.235 38.452 39.000 -0.521 0.000 1.010 314 F HN 0.109 nan 8.300 nan 0.000 0.485 315 L N -0.085 120.778 121.223 -0.600 0.000 2.131 315 L HA -0.190 4.150 4.340 -0.000 0.000 0.210 315 L C 2.289 178.572 176.870 -0.979 0.000 1.092 315 L CA 1.928 56.318 54.840 -0.749 0.000 0.759 315 L CB -1.249 40.509 42.059 -0.502 0.000 0.903 315 L HN 0.078 nan 8.230 nan 0.000 0.435 316 T N -1.142 113.053 114.554 -0.598 0.000 2.737 316 T HA -0.159 4.191 4.350 -0.000 0.000 0.265 316 T C 1.807 176.365 174.700 -0.235 0.000 1.038 316 T CA 1.205 63.105 62.100 -0.334 0.000 1.144 316 T CB -0.080 68.695 68.868 -0.155 0.000 0.866 316 T HN 0.368 nan 8.240 nan 0.000 0.434 317 Q N 0.358 119.983 119.800 -0.290 0.000 2.061 317 Q HA -0.117 4.223 4.340 -0.000 0.000 0.204 317 Q C 2.195 178.179 176.000 -0.028 0.000 0.984 317 Q CA 1.485 57.179 55.803 -0.182 0.000 0.846 317 Q CB -0.657 27.988 28.738 -0.155 0.000 0.902 317 Q HN 0.592 nan 8.270 nan 0.000 0.421 318 Y N -0.313 119.810 120.300 -0.296 0.000 2.274 318 Y HA -0.153 4.397 4.550 -0.000 0.000 0.290 318 Y C 2.183 177.858 175.900 -0.375 0.000 1.145 318 Y CA -0.006 57.804 58.100 -0.483 0.000 1.203 318 Y CB -0.905 37.155 38.460 -0.667 0.000 0.984 318 Y HN 0.036 nan 8.280 nan 0.000 0.533 319 F N -0.271 119.629 119.950 -0.084 0.000 2.216 319 F HA -0.176 4.351 4.527 -0.000 0.000 0.300 319 F C 2.154 178.003 175.800 0.081 0.000 1.085 319 F CA 0.499 58.511 58.000 0.020 0.000 1.326 319 F CB -1.333 37.723 39.000 0.093 0.000 1.027 319 F HN 0.045 nan 8.300 nan 0.000 0.497 320 L N -1.087 120.300 121.223 0.273 0.000 2.265 320 L HA -0.214 4.126 4.340 -0.000 0.000 0.215 320 L C 1.431 178.335 176.870 0.057 0.000 1.117 320 L CA 1.109 56.042 54.840 0.154 0.000 0.782 320 L CB -0.832 41.282 42.059 0.092 0.000 0.914 320 L HN 0.153 nan 8.230 nan 0.000 0.441 321 H N -1.172 117.910 119.070 0.020 0.000 2.536 321 H HA 0.166 4.722 4.556 -0.000 0.000 0.276 321 H C 0.404 175.787 175.328 0.092 0.000 1.019 321 H CA -0.171 55.876 56.048 -0.002 0.000 1.159 321 H CB -0.181 29.508 29.762 -0.121 0.000 1.373 321 H HN 0.326 nan 8.280 nan 0.000 0.584 322 Q N 0.972 120.922 119.800 0.250 0.000 2.327 322 Q HA 0.152 4.492 4.340 -0.000 0.000 0.254 322 Q C -0.123 175.959 176.000 0.136 0.000 0.952 322 Q CA -0.061 55.902 55.803 0.267 0.000 0.884 322 Q CB 0.947 29.848 28.738 0.272 0.000 1.224 322 Q HN 0.207 nan 8.270 nan 0.000 0.422 323 Q N 3.634 123.502 119.800 0.113 0.000 3.021 323 Q HA 0.314 4.654 4.340 -0.000 0.000 0.234 323 Q C -2.465 173.564 176.000 0.049 0.000 0.930 323 Q CA -1.367 54.474 55.803 0.063 0.000 0.714 323 Q CB 1.240 30.009 28.738 0.051 0.000 1.325 323 Q HN 0.583 nan 8.270 nan 0.000 0.473 324 P HA 0.620 nan 4.420 nan 0.000 0.304 324 P C -0.841 176.484 177.300 0.042 0.000 1.310 324 P CA -0.608 62.513 63.100 0.035 0.000 0.796 324 P CB 0.789 32.500 31.700 0.018 0.000 1.297 325 A N 1.068 123.907 122.820 0.032 0.000 2.477 325 A HA 0.222 4.542 4.320 -0.000 0.000 0.246 325 A C 0.382 177.956 177.584 -0.016 0.000 1.078 325 A CA -0.124 51.924 52.037 0.018 0.000 0.770 325 A CB -0.644 18.361 19.000 0.008 0.000 1.011 325 A HN 0.619 nan 8.150 nan 0.000 0.494 326 N N 2.124 120.798 118.700 -0.043 0.000 2.576 326 N HA 0.114 4.854 4.740 -0.000 0.000 0.269 326 N C 0.382 175.818 175.510 -0.123 0.000 1.058 326 N CA -0.487 52.520 53.050 -0.072 0.000 0.860 326 N CB 1.127 39.581 38.487 -0.055 0.000 1.249 326 N HN 0.502 nan 8.380 nan 0.000 0.525 327 C N 2.650 121.865 119.300 -0.141 0.000 2.409 327 C HA -0.078 4.382 4.460 -0.000 0.000 0.284 327 C C 2.445 177.308 174.990 -0.212 0.000 1.354 327 C CA 0.803 59.723 59.018 -0.164 0.000 1.787 327 C CB -0.660 26.997 27.740 -0.138 0.000 1.900 327 C HN 0.729 nan 8.230 nan 0.000 0.520 328 K N 0.557 120.812 120.400 -0.242 0.000 2.021 328 K HA -0.075 4.245 4.320 -0.000 0.000 0.205 328 K C 1.913 178.493 176.600 -0.034 0.000 1.047 328 K CA 1.190 57.379 56.287 -0.163 0.000 0.943 328 K CB -0.194 32.221 32.500 -0.141 0.000 0.725 328 K HN 0.224 nan 8.250 nan 0.000 0.439 329 V N 2.268 122.152 119.914 -0.051 0.000 2.324 329 V HA -0.296 3.824 4.120 -0.000 0.000 0.250 329 V C 2.061 178.173 176.094 0.030 0.000 1.060 329 V CA 2.147 64.439 62.300 -0.014 0.000 1.042 329 V CB -0.481 31.313 31.823 -0.047 0.000 0.650 329 V HN 0.424 nan 8.190 nan 0.000 0.450 330 E N -0.239 119.891 120.200 -0.116 0.000 2.051 330 E HA -0.190 4.160 4.350 -0.000 0.000 0.192 330 E C 2.445 179.139 176.600 0.156 0.000 0.991 330 E CA 1.609 57.842 56.400 -0.279 0.000 0.799 330 E CB -0.268 29.038 29.700 -0.657 0.000 0.748 330 E HN 0.524 nan 8.360 nan 0.000 0.449 331 S N 1.091 116.903 115.700 0.186 0.000 2.356 331 S HA -0.153 4.317 4.470 -0.000 0.000 0.223 331 S C 1.927 176.677 174.600 0.251 0.000 1.032 331 S CA 0.774 59.175 58.200 0.335 0.000 1.005 331 S CB -0.256 63.210 63.200 0.442 0.000 0.867 331 S HN 0.123 nan 8.310 nan 0.000 0.449 332 L N 1.721 123.049 121.223 0.174 0.000 2.127 332 L HA -0.029 4.311 4.340 -0.000 0.000 0.211 332 L C 2.269 179.209 176.870 0.117 0.000 1.089 332 L CA 1.766 56.680 54.840 0.123 0.000 0.757 332 L CB -0.982 41.141 42.059 0.105 0.000 0.899 332 L HN 0.262 nan 8.230 nan 0.000 0.434 333 A N -1.284 121.667 122.820 0.217 0.000 1.898 333 A HA -0.165 4.155 4.320 -0.000 0.000 0.216 333 A C 2.187 179.876 177.584 0.175 0.000 1.181 333 A CA 1.758 53.958 52.037 0.271 0.000 0.620 333 A CB -0.432 18.924 19.000 0.594 0.000 0.819 333 A HN 0.414 nan 8.150 nan 0.000 0.442 334 M N -1.541 118.197 119.600 0.229 0.000 2.117 334 M HA -0.071 4.409 4.480 -0.000 0.000 0.262 334 M C 2.115 178.332 176.300 -0.139 0.000 1.065 334 M CA 1.283 56.670 55.300 0.146 0.000 1.114 334 M CB -1.327 31.456 32.600 0.304 0.000 1.361 334 M HN 0.566 nan 8.290 nan 0.000 0.408 335 F N 1.599 121.174 119.950 -0.625 0.000 2.051 335 F HA -0.186 4.341 4.527 -0.000 0.000 0.296 335 F C 2.092 177.539 175.800 -0.588 0.000 1.122 335 F CA 1.585 58.908 58.000 -1.129 0.000 1.201 335 F CB -0.783 37.570 39.000 -1.077 0.000 0.978 335 F HN 0.004 nan 8.300 nan 0.000 0.472 336 L N 0.242 121.085 121.223 -0.632 0.000 2.043 336 L HA -0.199 4.141 4.340 -0.000 0.000 0.212 336 L C 2.800 179.391 176.870 -0.466 0.000 1.075 336 L CA 1.477 55.934 54.840 -0.638 0.000 0.752 336 L CB -1.707 40.140 42.059 -0.353 0.000 0.891 336 L HN 0.404 nan 8.230 nan 0.000 0.432 337 G N -0.786 107.853 108.800 -0.269 0.000 2.422 337 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.218 337 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.218 337 G C 1.492 176.300 174.900 -0.152 0.000 1.146 337 G CA 0.566 45.579 45.100 -0.144 0.000 0.769 337 G HN 0.409 nan 8.290 nan 0.000 0.547 338 E N -0.207 119.855 120.200 -0.231 0.000 2.112 338 E HA 0.062 4.412 4.350 -0.000 0.000 0.190 338 E C 2.579 178.963 176.600 -0.360 0.000 0.979 338 E CA 0.067 56.307 56.400 -0.268 0.000 0.814 338 E CB -0.135 29.455 29.700 -0.182 0.000 0.762 338 E HN 0.365 nan 8.360 nan 0.000 0.460 339 L N 1.124 122.041 121.223 -0.510 0.000 2.129 339 L HA -0.233 4.107 4.340 -0.000 0.000 0.212 339 L C 2.693 179.311 176.870 -0.420 0.000 1.087 339 L CA 1.395 55.939 54.840 -0.495 0.000 0.757 339 L CB -0.655 41.026 42.059 -0.630 0.000 0.896 339 L HN 0.220 nan 8.230 nan 0.000 0.434 340 S N -0.092 115.287 115.700 -0.535 0.000 2.423 340 S HA -0.119 4.351 4.470 -0.000 0.000 0.231 340 S C 1.916 176.331 174.600 -0.309 0.000 1.014 340 S CA 0.672 58.431 58.200 -0.735 0.000 0.965 340 S CB -0.437 62.242 63.200 -0.869 0.000 0.785 340 S HN 0.408 nan 8.310 nan 0.000 0.495 341 L N 0.679 121.758 121.223 -0.240 0.000 2.131 341 L HA -0.041 4.299 4.340 -0.000 0.000 0.210 341 L C 2.491 179.321 176.870 -0.067 0.000 1.092 341 L CA 0.730 55.482 54.840 -0.147 0.000 0.759 341 L CB -0.565 41.347 42.059 -0.244 0.000 0.903 341 L HN 0.315 nan 8.230 nan 0.000 0.435 342 I N -0.330 120.184 120.570 -0.093 0.000 2.163 342 I HA -0.203 3.967 4.170 -0.000 0.000 0.243 342 I C 0.469 176.628 176.117 0.070 0.000 1.085 342 I CA 1.403 62.681 61.300 -0.037 0.000 1.347 342 I CB -0.770 37.142 38.000 -0.147 0.000 1.044 342 I HN 0.237 nan 8.210 nan 0.000 0.408 343 D N 1.075 121.556 120.400 0.134 0.000 2.454 343 D HA 0.361 5.001 4.640 -0.000 0.000 0.225 343 D C 1.055 177.480 176.300 0.210 0.000 1.081 343 D CA -0.014 54.111 54.000 0.208 0.000 0.864 343 D CB 1.898 42.873 40.800 0.291 0.000 1.040 343 D HN 0.029 nan 8.370 nan 0.000 0.517 344 A N 2.831 125.720 122.820 0.115 0.000 1.969 344 A HA -0.193 4.127 4.320 -0.000 0.000 0.218 344 A C 1.540 179.138 177.584 0.022 0.000 1.169 344 A CA 1.107 53.185 52.037 0.067 0.000 0.635 344 A CB -0.181 18.807 19.000 -0.020 0.000 0.810 344 A HN 0.398 nan 8.150 nan 0.000 0.445 345 D N -0.187 120.223 120.400 0.018 0.000 3.048 345 D HA -0.228 4.412 4.640 -0.000 0.000 0.192 345 D C -0.240 176.014 176.300 -0.077 0.000 1.125 345 D CA 2.670 56.656 54.000 -0.023 0.000 0.878 345 D CB -0.623 40.183 40.800 0.011 0.000 0.924 345 D HN 0.568 nan 8.370 nan 0.000 0.496 346 P HA 0.082 nan 4.420 nan 0.000 0.332 346 P C 1.002 178.159 177.300 -0.239 0.000 1.067 346 P CA 0.329 63.277 63.100 -0.253 0.000 1.316 346 P CB 0.184 31.636 31.700 -0.414 0.000 1.222 347 Y N 0.177 120.565 120.300 0.147 0.000 2.509 347 Y HA 0.020 4.570 4.550 -0.000 0.000 0.293 347 Y C 2.192 178.173 175.900 0.136 0.000 1.133 347 Y CA 0.139 58.377 58.100 0.230 0.000 1.283 347 Y CB -0.762 37.781 38.460 0.139 0.000 1.001 347 Y HN -0.124 nan 8.280 nan 0.000 0.555 348 L N 1.433 122.744 121.223 0.147 0.000 2.642 348 L HA -0.146 4.194 4.340 -0.000 0.000 0.236 348 L C 1.744 178.626 176.870 0.020 0.000 1.169 348 L CA 1.477 56.372 54.840 0.093 0.000 0.851 348 L CB -0.640 41.444 42.059 0.040 0.000 0.968 348 L HN 0.283 nan 8.230 nan 0.000 0.453 349 K N -2.959 117.393 120.400 -0.080 0.000 2.387 349 K HA 0.102 4.422 4.320 -0.000 0.000 0.203 349 K C -0.632 175.776 176.600 -0.321 0.000 1.030 349 K CA -0.329 55.821 56.287 -0.228 0.000 1.099 349 K CB 0.111 32.398 32.500 -0.355 0.000 0.863 349 K HN 0.107 nan 8.250 nan 0.000 0.529 350 Y N 1.382 121.686 120.300 0.006 0.000 2.393 350 Y HA 0.372 4.922 4.550 -0.000 0.000 0.341 350 Y C 0.144 176.040 175.900 -0.007 0.000 0.988 350 Y CA -1.241 56.852 58.100 -0.012 0.000 1.078 350 Y CB 1.555 40.029 38.460 0.023 0.000 1.203 350 Y HN -0.163 nan 8.280 nan 0.000 0.453 351 L N 4.995 126.282 121.223 0.105 0.000 2.452 351 L HA 0.162 4.502 4.340 -0.000 0.000 0.267 351 L C -1.470 175.398 176.870 -0.004 0.000 1.188 351 L CA -1.556 53.304 54.840 0.032 0.000 0.821 351 L CB 0.566 42.613 42.059 -0.020 0.000 1.102 351 L HN 0.462 nan 8.230 nan 0.000 0.470 352 P HA -0.246 nan 4.420 nan 0.000 0.217 352 P C 1.587 178.764 177.300 -0.205 0.000 1.158 352 P CA 1.872 64.965 63.100 -0.013 0.000 0.887 352 P CB 0.086 31.878 31.700 0.153 0.000 0.792 353 S N -1.502 113.797 115.700 -0.668 0.000 2.400 353 S HA -0.131 4.339 4.470 -0.000 0.000 0.232 353 S C 1.968 176.561 174.600 -0.011 0.000 1.025 353 S CA 1.582 59.347 58.200 -0.725 0.000 0.993 353 S CB -1.709 60.892 63.200 -0.998 0.000 0.808 353 S HN -0.025 nan 8.310 nan 0.000 0.478 354 V N 2.070 121.931 119.914 -0.089 0.000 2.323 354 V HA -0.037 4.083 4.120 -0.000 0.000 0.244 354 V C 2.435 178.440 176.094 -0.148 0.000 1.041 354 V CA 1.502 63.683 62.300 -0.199 0.000 1.025 354 V CB -0.748 30.931 31.823 -0.239 0.000 0.656 354 V HN 0.439 nan 8.190 nan 0.000 0.451 355 I N 0.756 121.274 120.570 -0.088 0.000 2.163 355 I HA -0.285 3.885 4.170 -0.000 0.000 0.243 355 I C 2.717 178.819 176.117 -0.025 0.000 1.085 355 I CA 1.629 62.875 61.300 -0.090 0.000 1.347 355 I CB -0.618 37.356 38.000 -0.044 0.000 1.044 355 I HN 0.295 nan 8.210 nan 0.000 0.408 356 A N 0.936 123.777 122.820 0.035 0.000 1.883 356 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 356 A C 2.448 180.254 177.584 0.369 0.000 1.186 356 A CA 2.139 54.258 52.037 0.136 0.000 0.624 356 A CB -1.546 17.465 19.000 0.019 0.000 0.822 356 A HN 0.482 nan 8.150 nan 0.000 0.444 357 G N -0.696 108.302 108.800 0.329 0.000 2.421 357 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.216 357 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.216 357 G C 1.769 176.585 174.900 -0.140 0.000 1.171 357 G CA 1.591 46.656 45.100 -0.058 0.000 0.775 357 G HN 0.839 nan 8.290 nan 0.000 0.543 358 A N 1.245 123.989 122.820 -0.127 0.000 1.877 358 A HA 0.251 4.571 4.320 -0.000 0.000 0.216 358 A C 2.852 180.491 177.584 0.092 0.000 1.186 358 A CA 2.381 54.377 52.037 -0.069 0.000 0.620 358 A CB -0.925 17.994 19.000 -0.135 0.000 0.822 358 A HN 0.844 nan 8.150 nan 0.000 0.443 359 A N -1.245 121.637 122.820 0.103 0.000 1.908 359 A HA -0.091 4.229 4.320 -0.000 0.000 0.218 359 A C 2.062 179.816 177.584 0.285 0.000 1.181 359 A CA 1.777 53.895 52.037 0.136 0.000 0.627 359 A CB -0.737 18.316 19.000 0.088 0.000 0.818 359 A HN 0.650 nan 8.150 nan 0.000 0.445 360 F N 0.150 120.266 119.950 0.276 0.000 2.075 360 F HA -0.157 4.370 4.527 -0.000 0.000 0.297 360 F C 2.253 178.280 175.800 0.379 0.000 1.113 360 F CA 2.215 60.459 58.000 0.407 0.000 1.218 360 F CB -0.751 38.607 39.000 0.597 0.000 0.984 360 F HN 0.519 nan 8.300 nan 0.000 0.472 361 H N -0.241 119.017 119.070 0.313 0.000 2.319 361 H HA -0.185 4.371 4.556 -0.000 0.000 0.299 361 H C 2.101 177.501 175.328 0.120 0.000 1.092 361 H CA 2.391 58.547 56.048 0.181 0.000 1.302 361 H CB -0.715 29.136 29.762 0.148 0.000 1.373 361 H HN 0.293 nan 8.280 nan 0.000 0.497 362 L N 0.515 121.719 121.223 -0.032 0.000 2.017 362 L HA -0.052 4.288 4.340 -0.000 0.000 0.208 362 L C 2.539 179.453 176.870 0.073 0.000 1.073 362 L CA 2.100 56.953 54.840 0.021 0.000 0.745 362 L CB -1.535 40.633 42.059 0.181 0.000 0.894 362 L HN 0.454 nan 8.230 nan 0.000 0.432 363 A N -0.831 122.030 122.820 0.068 0.000 1.858 363 A HA -0.214 4.106 4.320 -0.000 0.000 0.216 363 A C 2.231 179.804 177.584 -0.018 0.000 1.190 363 A CA 1.919 53.997 52.037 0.069 0.000 0.617 363 A CB -1.097 17.966 19.000 0.105 0.000 0.827 363 A HN 0.429 nan 8.150 nan 0.000 0.443 364 L N -1.585 119.546 121.223 -0.153 0.000 1.990 364 L HA -0.210 4.130 4.340 -0.000 0.000 0.213 364 L C 2.338 179.160 176.870 -0.079 0.000 1.072 364 L CA 2.459 57.177 54.840 -0.204 0.000 0.755 364 L CB -1.229 40.597 42.059 -0.389 0.000 0.889 364 L HN 0.553 nan 8.230 nan 0.000 0.432 365 Y N -0.043 120.105 120.300 -0.254 0.000 2.165 365 Y HA -0.262 4.288 4.550 -0.000 0.000 0.286 365 Y C 2.509 178.359 175.900 -0.083 0.000 1.155 365 Y CA 2.260 60.241 58.100 -0.198 0.000 1.164 365 Y CB -0.718 37.529 38.460 -0.355 0.000 0.978 365 Y HN 0.253 nan 8.280 nan 0.000 0.513 366 T N -0.578 113.948 114.554 -0.046 0.000 2.701 366 T HA -0.153 4.197 4.350 -0.000 0.000 0.263 366 T C 2.061 176.711 174.700 -0.084 0.000 1.040 366 T CA 1.829 63.894 62.100 -0.058 0.000 1.147 366 T CB -0.755 68.193 68.868 0.133 0.000 0.865 366 T HN 0.161 nan 8.240 nan 0.000 0.426 367 V N 1.922 121.809 119.914 -0.044 0.000 2.239 367 V HA -0.114 4.006 4.120 -0.000 0.000 0.242 367 V C 2.968 179.018 176.094 -0.073 0.000 1.038 367 V CA 2.142 64.414 62.300 -0.046 0.000 1.002 367 V CB -1.144 30.662 31.823 -0.029 0.000 0.641 367 V HN 0.697 nan 8.190 nan 0.000 0.449 368 T N -2.890 111.618 114.554 -0.076 0.000 3.044 368 T HA 0.294 4.644 4.350 -0.000 0.000 0.255 368 T C 1.558 176.208 174.700 -0.083 0.000 1.073 368 T CA 1.036 63.097 62.100 -0.065 0.000 1.125 368 T CB 0.625 69.468 68.868 -0.040 0.000 0.908 368 T HN 1.136 nan 8.240 nan 0.000 0.480 369 G N 1.165 109.884 108.800 -0.135 0.000 2.141 369 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.242 369 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.242 369 G C -0.144 174.793 174.900 0.062 0.000 0.982 369 G CA 0.198 45.183 45.100 -0.192 0.000 0.662 369 G HN 0.692 nan 8.290 nan 0.000 0.527 370 Q N -0.311 119.545 119.800 0.093 0.000 2.162 370 Q HA 0.770 5.110 4.340 -0.000 0.000 0.197 370 Q C 0.131 176.274 176.000 0.239 0.000 1.013 370 Q CA -0.205 55.682 55.803 0.141 0.000 1.040 370 Q CB 1.190 29.970 28.738 0.070 0.000 1.114 370 Q HN 0.286 nan 8.270 nan 0.000 0.547 371 S N -0.919 114.924 115.700 0.239 0.000 2.667 371 S HA 0.274 4.744 4.470 -0.000 0.000 0.292 371 S C -1.444 173.402 174.600 0.410 0.000 1.126 371 S CA -0.855 57.582 58.200 0.394 0.000 0.881 371 S CB 0.811 64.203 63.200 0.319 0.000 1.132 371 S HN 0.621 nan 8.310 nan 0.000 0.492 372 W N 5.520 127.034 121.300 0.356 0.000 2.589 372 W HA -0.007 4.653 4.660 -0.000 0.000 0.350 372 W C -2.532 174.075 176.519 0.147 0.000 1.201 372 W CA -0.538 56.940 57.345 0.222 0.000 1.225 372 W CB 0.088 29.583 29.460 0.059 0.000 1.226 372 W HN 0.331 nan 8.180 nan 0.000 0.578 373 P HA -0.090 nan 4.420 nan 0.000 0.271 373 P C 0.367 177.480 177.300 -0.312 0.000 1.218 373 P CA 0.373 63.371 63.100 -0.170 0.000 0.780 373 P CB 1.193 32.854 31.700 -0.065 0.000 0.901 374 E N 3.001 123.119 120.200 -0.136 0.000 2.070 374 E HA -0.223 4.127 4.350 -0.000 0.000 0.197 374 E C 1.910 178.422 176.600 -0.147 0.000 1.004 374 E CA 2.516 58.851 56.400 -0.108 0.000 0.805 374 E CB -0.933 28.744 29.700 -0.038 0.000 0.744 374 E HN 0.509 nan 8.360 nan 0.000 0.451 375 S N -0.048 115.583 115.700 -0.115 0.000 2.374 375 S HA -0.207 4.263 4.470 -0.000 0.000 0.227 375 S C 2.159 176.637 174.600 -0.202 0.000 1.037 375 S CA 1.524 59.690 58.200 -0.058 0.000 1.024 375 S CB -0.697 62.559 63.200 0.092 0.000 0.861 375 S HN 0.357 nan 8.310 nan 0.000 0.456 376 L N 0.540 121.468 121.223 -0.491 0.000 2.179 376 L HA 0.110 4.450 4.340 -0.000 0.000 0.208 376 L C 2.554 179.095 176.870 -0.550 0.000 1.096 376 L CA 0.796 55.135 54.840 -0.835 0.000 0.779 376 L CB -0.488 40.655 42.059 -1.527 0.000 0.922 376 L HN 0.319 nan 8.230 nan 0.000 0.443 377 I N -0.435 119.887 120.570 -0.413 0.000 2.163 377 I HA -0.326 3.844 4.170 -0.000 0.000 0.243 377 I C 2.744 178.841 176.117 -0.034 0.000 1.085 377 I CA 1.384 62.666 61.300 -0.031 0.000 1.347 377 I CB -0.357 37.656 38.000 0.022 0.000 1.044 377 I HN 0.218 nan 8.210 nan 0.000 0.408 378 R N 0.682 121.132 120.500 -0.083 0.000 2.081 378 R HA -0.193 4.147 4.340 -0.000 0.000 0.235 378 R C 2.386 178.645 176.300 -0.068 0.000 1.131 378 R CA 1.450 57.520 56.100 -0.049 0.000 0.960 378 R CB -0.270 30.007 30.300 -0.037 0.000 0.856 378 R HN 0.305 nan 8.270 nan 0.000 0.436 379 K N 0.252 120.566 120.400 -0.142 0.000 2.026 379 K HA -0.127 4.193 4.320 -0.000 0.000 0.208 379 K C 1.975 178.480 176.600 -0.159 0.000 1.048 379 K CA 1.997 58.176 56.287 -0.179 0.000 0.929 379 K CB 0.013 32.307 32.500 -0.343 0.000 0.713 379 K HN 0.269 nan 8.250 nan 0.000 0.439 380 T N -4.028 110.409 114.554 -0.195 0.000 3.031 380 T HA 0.185 4.535 4.350 -0.000 0.000 0.254 380 T C 1.430 175.949 174.700 -0.302 0.000 1.060 380 T CA 0.694 62.654 62.100 -0.233 0.000 1.135 380 T CB 0.258 68.899 68.868 -0.378 0.000 0.896 380 T HN 0.408 nan 8.240 nan 0.000 0.472 381 G N 0.556 109.301 108.800 -0.091 0.000 2.157 381 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.248 381 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.248 381 G C -0.036 174.979 174.900 0.191 0.000 0.979 381 G CA 0.040 45.154 45.100 0.024 0.000 0.650 381 G HN 0.693 nan 8.290 nan 0.000 0.529 382 Y N 1.814 122.209 120.300 0.157 0.000 2.320 382 Y HA 0.497 5.047 4.550 -0.000 0.000 0.334 382 Y C 1.280 177.299 175.900 0.198 0.000 1.055 382 Y CA -0.395 57.767 58.100 0.104 0.000 1.143 382 Y CB 1.385 39.851 38.460 0.009 0.000 1.193 382 Y HN 0.247 nan 8.280 nan 0.000 0.477 383 T N -0.162 114.526 114.554 0.223 0.000 2.944 383 T HA 0.160 4.510 4.350 -0.000 0.000 0.284 383 T C 0.700 175.406 174.700 0.009 0.000 1.010 383 T CA -0.952 61.252 62.100 0.173 0.000 1.025 383 T CB 1.511 70.434 68.868 0.092 0.000 1.079 383 T HN 0.542 nan 8.240 nan 0.000 0.516 384 L N 0.475 121.713 121.223 0.025 0.000 2.189 384 L HA -0.002 4.338 4.340 -0.000 0.000 0.214 384 L C 2.396 179.148 176.870 -0.196 0.000 1.097 384 L CA 1.901 56.638 54.840 -0.171 0.000 0.764 384 L CB -1.270 40.707 42.059 -0.136 0.000 0.900 384 L HN 0.923 nan 8.230 nan 0.000 0.436 385 E N -0.864 119.271 120.200 -0.108 0.000 2.072 385 E HA -0.135 4.215 4.350 -0.000 0.000 0.191 385 E C 2.227 178.754 176.600 -0.121 0.000 0.985 385 E CA 1.422 57.762 56.400 -0.100 0.000 0.801 385 E CB -0.181 29.487 29.700 -0.053 0.000 0.750 385 E HN 0.510 nan 8.360 nan 0.000 0.452 386 S N 0.152 115.780 115.700 -0.120 0.000 2.374 386 S HA -0.156 4.314 4.470 -0.000 0.000 0.227 386 S C 1.821 176.273 174.600 -0.247 0.000 1.037 386 S CA 1.346 59.452 58.200 -0.157 0.000 1.024 386 S CB -0.313 62.800 63.200 -0.146 0.000 0.861 386 S HN 0.297 nan 8.310 nan 0.000 0.456 387 L N 1.095 122.124 121.223 -0.322 0.000 2.395 387 L HA 0.057 4.397 4.340 -0.000 0.000 0.218 387 L C 2.384 179.098 176.870 -0.260 0.000 1.130 387 L CA 0.572 55.191 54.840 -0.368 0.000 0.826 387 L CB -0.434 41.312 42.059 -0.521 0.000 0.941 387 L HN 0.244 nan 8.230 nan 0.000 0.451 388 K N 0.968 121.245 120.400 -0.206 0.000 2.059 388 K HA -0.219 4.101 4.320 -0.000 0.000 0.212 388 K C -0.418 176.120 176.600 -0.103 0.000 1.050 388 K CA 1.913 58.110 56.287 -0.149 0.000 0.927 388 K CB -0.848 31.581 32.500 -0.119 0.000 0.714 388 K HN 0.194 nan 8.250 nan 0.000 0.447 389 P HA -0.184 nan 4.420 nan 0.000 0.212 389 P C 1.663 178.946 177.300 -0.028 0.000 1.178 389 P CA 1.293 64.395 63.100 0.004 0.000 0.915 389 P CB -0.145 31.602 31.700 0.079 0.000 0.788 390 C N -1.258 117.927 119.300 -0.192 0.000 2.422 390 C HA -0.079 4.381 4.460 -0.000 0.000 0.279 390 C C 2.510 177.325 174.990 -0.293 0.000 1.305 390 C CA 0.460 59.075 59.018 -0.672 0.000 1.757 390 C CB -2.081 25.043 27.740 -1.026 0.000 1.962 390 C HN 0.088 nan 8.230 nan 0.000 0.499 391 L N 0.597 121.710 121.223 -0.182 0.000 2.093 391 L HA -0.059 4.281 4.340 -0.000 0.000 0.208 391 L C 2.395 179.273 176.870 0.012 0.000 1.085 391 L CA 1.979 56.777 54.840 -0.070 0.000 0.755 391 L CB -0.651 41.351 42.059 -0.094 0.000 0.904 391 L HN 0.240 nan 8.230 nan 0.000 0.435 392 M N -1.100 118.493 119.600 -0.012 0.000 2.086 392 M HA -0.184 4.296 4.480 -0.000 0.000 0.261 392 M C 1.989 178.341 176.300 0.086 0.000 1.067 392 M CA 1.481 56.805 55.300 0.039 0.000 1.116 392 M CB -1.396 31.210 32.600 0.011 0.000 1.348 392 M HN 0.197 nan 8.290 nan 0.000 0.407 393 D N 0.341 120.762 120.400 0.035 0.000 2.097 393 D HA -0.133 4.507 4.640 -0.000 0.000 0.195 393 D C 2.068 178.470 176.300 0.171 0.000 0.989 393 D CA 0.992 55.012 54.000 0.033 0.000 0.827 393 D CB -0.337 40.394 40.800 -0.115 0.000 0.966 393 D HN 0.165 nan 8.370 nan 0.000 0.456 394 L N 0.406 121.751 121.223 0.203 0.000 2.131 394 L HA -0.139 4.201 4.340 -0.000 0.000 0.210 394 L C 2.144 179.143 176.870 0.215 0.000 1.092 394 L CA 1.654 56.625 54.840 0.218 0.000 0.759 394 L CB -0.529 41.588 42.059 0.096 0.000 0.903 394 L HN 0.210 nan 8.230 nan 0.000 0.435 395 H N -1.620 117.524 119.070 0.124 0.000 2.428 395 H HA -0.090 4.466 4.556 -0.000 0.000 0.296 395 H C 1.852 177.259 175.328 0.131 0.000 1.062 395 H CA 1.131 57.264 56.048 0.142 0.000 1.350 395 H CB 0.535 30.351 29.762 0.089 0.000 1.403 395 H HN 0.381 nan 8.280 nan 0.000 0.533 396 Q N 0.069 119.943 119.800 0.124 0.000 2.050 396 Q HA -0.086 4.254 4.340 -0.000 0.000 0.202 396 Q C 2.342 178.384 176.000 0.069 0.000 0.980 396 Q CA 1.657 57.498 55.803 0.063 0.000 0.840 396 Q CB -0.721 28.066 28.738 0.080 0.000 0.898 396 Q HN 0.456 nan 8.270 nan 0.000 0.424 397 T N 1.072 115.706 114.554 0.133 0.000 2.684 397 T HA -0.183 4.167 4.350 -0.000 0.000 0.267 397 T C 1.591 176.370 174.700 0.132 0.000 1.036 397 T CA 1.420 63.605 62.100 0.142 0.000 1.148 397 T CB -0.480 68.484 68.868 0.160 0.000 0.863 397 T HN 0.238 nan 8.240 nan 0.000 0.436 398 Y N 1.899 122.167 120.300 -0.053 0.000 2.097 398 Y HA -0.096 4.454 4.550 -0.000 0.000 0.282 398 Y C 2.127 177.999 175.900 -0.047 0.000 1.152 398 Y CA 0.764 58.830 58.100 -0.056 0.000 1.136 398 Y CB -0.999 37.423 38.460 -0.064 0.000 0.975 398 Y HN 0.172 nan 8.280 nan 0.000 0.498 399 L N -0.149 121.069 121.223 -0.008 0.000 2.012 399 L HA -0.279 4.061 4.340 -0.000 0.000 0.210 399 L C 2.333 179.215 176.870 0.020 0.000 1.073 399 L CA 2.009 56.788 54.840 -0.102 0.000 0.748 399 L CB -0.474 41.478 42.059 -0.179 0.000 0.891 399 L HN 0.102 nan 8.230 nan 0.000 0.431 400 K N -0.438 119.998 120.400 0.059 0.000 2.418 400 K HA 0.085 4.405 4.320 -0.000 0.000 0.195 400 K C 2.143 178.823 176.600 0.133 0.000 1.035 400 K CA 0.588 56.923 56.287 0.081 0.000 1.003 400 K CB -0.033 32.507 32.500 0.068 0.000 0.793 400 K HN 0.223 nan 8.250 nan 0.000 0.494 401 A N 2.675 125.597 122.820 0.170 0.000 1.954 401 A HA -0.183 4.137 4.320 -0.000 0.000 0.222 401 A C -0.536 177.163 177.584 0.191 0.000 1.199 401 A CA 1.681 53.833 52.037 0.192 0.000 0.657 401 A CB -1.535 17.599 19.000 0.223 0.000 0.823 401 A HN 0.178 nan 8.150 nan 0.000 0.463 402 P HA -0.098 nan 4.420 nan 0.000 0.220 402 P C 0.957 178.326 177.300 0.115 0.000 1.148 402 P CA 1.023 64.201 63.100 0.131 0.000 0.803 402 P CB 0.085 31.846 31.700 0.102 0.000 0.782 403 Q N -2.067 117.799 119.800 0.111 0.000 2.204 403 Q HA 0.079 4.419 4.340 -0.000 0.000 0.209 403 Q C -0.050 176.007 176.000 0.095 0.000 0.861 403 Q CA -0.053 55.800 55.803 0.084 0.000 0.971 403 Q CB -0.683 28.084 28.738 0.048 0.000 1.095 403 Q HN 0.485 nan 8.270 nan 0.000 0.486 404 H N -0.563 118.539 119.070 0.054 0.000 2.582 404 H HA 0.331 4.887 4.556 -0.000 0.000 0.345 404 H C 1.205 176.563 175.328 0.051 0.000 1.104 404 H CA 0.310 56.388 56.048 0.050 0.000 1.390 404 H CB 1.331 31.123 29.762 0.051 0.000 1.461 404 H HN 0.143 nan 8.280 nan 0.000 0.551 405 A N 3.700 126.637 122.820 0.195 0.000 1.948 405 A HA -0.180 4.140 4.320 -0.000 0.000 0.220 405 A C 0.884 178.632 177.584 0.273 0.000 1.177 405 A CA 1.237 53.393 52.037 0.198 0.000 0.636 405 A CB -0.213 18.855 19.000 0.113 0.000 0.815 405 A HN 0.740 nan 8.150 nan 0.000 0.449 406 Q N -0.364 119.712 119.800 0.460 0.000 2.274 406 Q HA 0.439 4.779 4.340 -0.000 0.000 0.256 406 Q C 0.226 176.255 176.000 0.048 0.000 0.927 406 Q CA 0.069 55.957 55.803 0.141 0.000 0.939 406 Q CB 1.353 30.086 28.738 -0.009 0.000 1.201 406 Q HN 0.420 nan 8.270 nan 0.000 0.426 407 Q N 0.594 120.438 119.800 0.073 0.000 2.140 407 Q HA 0.188 4.528 4.340 -0.000 0.000 0.227 407 Q C 0.743 176.799 176.000 0.093 0.000 0.798 407 Q CA 0.041 55.895 55.803 0.085 0.000 0.987 407 Q CB 0.877 29.675 28.738 0.100 0.000 1.161 407 Q HN 0.542 nan 8.270 nan 0.000 0.480 408 S N 1.377 117.126 115.700 0.083 0.000 2.374 408 S HA -0.111 4.359 4.470 -0.000 0.000 0.227 408 S C 1.952 176.628 174.600 0.127 0.000 1.037 408 S CA 1.111 59.367 58.200 0.094 0.000 1.024 408 S CB -0.111 63.139 63.200 0.084 0.000 0.861 408 S HN 0.342 nan 8.310 nan 0.000 0.456 409 I N 0.975 121.625 120.570 0.134 0.000 2.179 409 I HA -0.208 3.962 4.170 -0.000 0.000 0.242 409 I C 2.714 179.075 176.117 0.407 0.000 1.088 409 I CA 1.221 62.673 61.300 0.253 0.000 1.357 409 I CB -0.339 37.740 38.000 0.132 0.000 1.051 409 I HN 0.190 nan 8.210 nan 0.000 0.409 410 R N 0.508 121.212 120.500 0.339 0.000 2.091 410 R HA -0.174 4.166 4.340 -0.000 0.000 0.238 410 R C 2.281 178.675 176.300 0.157 0.000 1.136 410 R CA 1.296 57.561 56.100 0.275 0.000 0.959 410 R CB -0.266 30.163 30.300 0.215 0.000 0.856 410 R HN 0.352 nan 8.270 nan 0.000 0.437 411 E N 0.774 121.059 120.200 0.141 0.000 2.058 411 E HA -0.224 4.126 4.350 -0.000 0.000 0.194 411 E C 1.809 178.468 176.600 0.098 0.000 0.997 411 E CA 1.170 57.628 56.400 0.098 0.000 0.801 411 E CB -0.195 29.555 29.700 0.085 0.000 0.746 411 E HN 0.296 nan 8.360 nan 0.000 0.450 412 K N 0.033 120.512 120.400 0.132 0.000 2.063 412 K HA -0.167 4.153 4.320 -0.000 0.000 0.208 412 K C 1.505 178.139 176.600 0.057 0.000 1.048 412 K CA 1.206 57.550 56.287 0.095 0.000 0.928 412 K CB -0.203 32.358 32.500 0.103 0.000 0.713 412 K HN 0.092 nan 8.250 nan 0.000 0.442 413 Y N 0.883 121.221 120.300 0.064 0.000 2.477 413 Y HA 0.085 4.635 4.550 -0.000 0.000 0.303 413 Y C 1.423 177.318 175.900 -0.009 0.000 1.202 413 Y CA 0.383 58.487 58.100 0.007 0.000 1.282 413 Y CB 0.302 38.554 38.460 -0.346 0.000 1.071 413 Y HN 0.041 nan 8.280 nan 0.000 0.510 414 K N 0.121 120.567 120.400 0.077 0.000 2.262 414 K HA -0.062 4.258 4.320 -0.000 0.000 0.200 414 K C 0.566 177.178 176.600 0.019 0.000 1.049 414 K CA 0.026 56.333 56.287 0.033 0.000 0.979 414 K CB -0.037 32.478 32.500 0.024 0.000 0.773 414 K HN 0.265 nan 8.250 nan 0.000 0.474 415 N N 0.918 119.624 118.700 0.009 0.000 2.356 415 N HA -0.110 4.630 4.740 -0.000 0.000 0.252 415 N C 1.045 176.485 175.510 -0.117 0.000 1.241 415 N CA 0.017 53.024 53.050 -0.072 0.000 0.861 415 N CB 0.718 39.121 38.487 -0.139 0.000 1.075 415 N HN 0.056 nan 8.380 nan 0.000 0.461 416 S N 3.128 118.747 115.700 -0.136 0.000 2.440 416 S HA -0.257 4.213 4.470 -0.000 0.000 0.238 416 S C 1.694 176.086 174.600 -0.347 0.000 1.010 416 S CA 1.050 59.148 58.200 -0.171 0.000 0.972 416 S CB -0.209 62.917 63.200 -0.125 0.000 0.774 416 S HN 0.770 nan 8.310 nan 0.000 0.501 417 K N 0.678 120.844 120.400 -0.389 0.000 2.103 417 K HA -0.136 4.184 4.320 -0.000 0.000 0.207 417 K C 0.759 176.965 176.600 -0.657 0.000 1.048 417 K CA 1.455 57.411 56.287 -0.551 0.000 0.930 417 K CB -0.252 31.856 32.500 -0.655 0.000 0.716 417 K HN 0.658 nan 8.250 nan 0.000 0.444 418 Y N -0.297 119.826 120.300 -0.296 0.000 2.607 418 Y HA 0.168 4.718 4.550 -0.000 0.000 0.266 418 Y C -0.304 175.597 175.900 0.001 0.000 1.178 418 Y CA -0.601 57.427 58.100 -0.119 0.000 1.226 418 Y CB 0.348 38.754 38.460 -0.091 0.000 1.144 418 Y HN 0.171 nan 8.280 nan 0.000 0.528 419 H N -1.399 117.729 119.070 0.098 0.000 2.861 419 H HA -0.200 4.356 4.556 -0.000 0.000 0.289 419 H C 1.645 177.007 175.328 0.057 0.000 1.176 419 H CA 0.750 56.835 56.048 0.061 0.000 1.146 419 H CB -1.700 28.099 29.762 0.062 0.000 1.330 419 H HN 0.699 nan 8.280 nan 0.000 0.379 420 G N 0.043 108.914 108.800 0.117 0.000 2.296 420 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.282 420 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.282 420 G C 1.337 176.261 174.900 0.040 0.000 1.014 420 G CA 1.644 46.785 45.100 0.068 0.000 0.812 420 G HN 0.972 nan 8.290 nan 0.000 0.508 421 V N -1.532 118.426 119.914 0.072 0.000 2.546 421 V HA -0.195 3.925 4.120 -0.000 0.000 0.254 421 V C 2.763 178.727 176.094 -0.216 0.000 1.076 421 V CA 2.761 65.054 62.300 -0.011 0.000 1.087 421 V CB -1.036 30.812 31.823 0.041 0.000 0.674 421 V HN 1.234 nan 8.190 nan 0.000 0.470 422 S N 0.507 115.943 115.700 -0.440 0.000 2.500 422 S HA 0.040 4.510 4.470 -0.000 0.000 0.239 422 S C 1.687 176.166 174.600 -0.203 0.000 0.989 422 S CA 1.578 59.342 58.200 -0.727 0.000 0.951 422 S CB -0.717 62.023 63.200 -0.767 0.000 0.759 422 S HN 0.647 nan 8.310 nan 0.000 0.523 423 L N 0.425 121.598 121.223 -0.085 0.000 2.567 423 L HA 0.359 4.699 4.340 -0.000 0.000 0.225 423 L C 0.581 177.471 176.870 0.033 0.000 1.119 423 L CA -0.130 54.708 54.840 -0.003 0.000 0.871 423 L CB -0.238 41.823 42.059 0.004 0.000 1.036 423 L HN 0.260 nan 8.230 nan 0.000 0.459 424 L N 0.667 121.921 121.223 0.051 0.000 2.467 424 L HA 0.035 4.375 4.340 -0.000 0.000 0.270 424 L C 0.468 177.393 176.870 0.091 0.000 1.205 424 L CA -0.045 54.843 54.840 0.080 0.000 0.828 424 L CB 0.168 42.299 42.059 0.119 0.000 1.101 424 L HN 0.171 nan 8.230 nan 0.000 0.479 425 N N 3.425 122.143 118.700 0.030 0.000 2.411 425 N HA 0.232 4.972 4.740 -0.000 0.000 0.259 425 N C -2.174 173.266 175.510 -0.117 0.000 1.103 425 N CA -0.977 52.055 53.050 -0.030 0.000 0.954 425 N CB 0.868 39.336 38.487 -0.032 0.000 1.085 425 N HN 0.373 nan 8.380 nan 0.000 0.485 426 P HA 0.249 nan 4.420 nan 0.000 0.272 426 P C -2.657 174.469 177.300 -0.291 0.000 1.240 426 P CA -0.996 61.690 63.100 -0.690 0.000 0.791 426 P CB -0.262 30.577 31.700 -1.434 0.000 0.978 427 P HA 0.147 nan 4.420 nan 0.000 0.271 427 P C 0.754 178.160 177.300 0.177 0.000 1.216 427 P CA 0.129 63.273 63.100 0.074 0.000 0.771 427 P CB 0.441 32.286 31.700 0.241 0.000 0.864 428 E N 0.037 120.302 120.200 0.109 0.000 2.107 428 E HA -0.054 4.296 4.350 -0.000 0.000 0.191 428 E C 0.575 177.286 176.600 0.185 0.000 0.982 428 E CA 1.056 57.525 56.400 0.116 0.000 0.809 428 E CB 0.186 29.919 29.700 0.055 0.000 0.756 428 E HN 0.399 nan 8.360 nan 0.000 0.459 429 T N -0.966 113.671 114.554 0.139 0.000 2.909 429 T HA 0.368 4.718 4.350 -0.000 0.000 0.299 429 T C 0.035 174.758 174.700 0.039 0.000 1.073 429 T CA -0.665 61.463 62.100 0.047 0.000 0.999 429 T CB 1.277 70.172 68.868 0.046 0.000 1.098 429 T HN -0.035 nan 8.240 nan 0.000 0.477 430 L N 3.010 124.137 121.223 -0.161 0.000 2.607 430 L HA 0.357 4.697 4.340 -0.000 0.000 0.228 430 L C 1.061 177.799 176.870 -0.220 0.000 1.123 430 L CA 0.068 54.775 54.840 -0.222 0.000 0.890 430 L CB -0.476 41.377 42.059 -0.344 0.000 1.103 430 L HN 0.854 nan 8.230 nan 0.000 0.468 431 N N 0.739 119.390 118.700 -0.082 0.000 2.710 431 N HA -0.198 4.542 4.740 -0.000 0.000 0.249 431 N C -0.023 175.433 175.510 -0.091 0.000 1.059 431 N CA -0.107 52.914 53.050 -0.048 0.000 0.720 431 N CB -0.982 37.520 38.487 0.026 0.000 0.983 431 N HN 0.314 nan 8.380 nan 0.000 0.544 432 L N 0.000 121.153 121.223 -0.117 0.000 2.949 432 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 432 L CA 0.000 54.769 54.840 -0.118 0.000 0.813 432 L CB 0.000 41.974 42.059 -0.142 0.000 0.961 432 L HN 0.000 nan 8.230 nan 0.000 0.502