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 1fin_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 0.000 175.518 175.510 0.014 0.000 1.280 173 N CA 0.000 53.034 53.050 -0.027 0.000 0.885 173 N CB 0.000 38.468 38.487 -0.032 0.000 1.341 174 E N 1.071 121.313 120.200 0.071 0.000 2.829 174 E HA 0.267 4.617 4.350 -0.000 0.000 0.350 174 E C -0.185 176.523 176.600 0.180 0.000 1.119 174 E CA -0.569 55.926 56.400 0.159 0.000 0.764 174 E CB 0.814 30.709 29.700 0.325 0.000 1.576 174 E HN 0.405 nan 8.360 nan 0.000 0.379 175 V N 3.853 123.819 119.914 0.086 0.000 2.278 175 V HA -0.193 3.927 4.120 -0.000 0.000 0.251 175 V C -0.830 175.341 176.094 0.128 0.000 1.062 175 V CA 2.234 64.591 62.300 0.095 0.000 1.038 175 V CB -1.255 30.595 31.823 0.045 0.000 0.646 175 V HN 0.599 nan 8.190 nan 0.000 0.447 176 P HA -0.220 nan 4.420 nan 0.000 0.212 176 P C 1.038 178.322 177.300 -0.026 0.000 1.128 176 P CA 2.251 65.369 63.100 0.030 0.000 0.961 176 P CB -0.040 31.681 31.700 0.035 0.000 0.782 177 D N -3.855 116.482 120.400 -0.104 0.000 2.431 177 D HA 0.009 4.649 4.640 -0.000 0.000 0.235 177 D C 1.604 177.635 176.300 -0.447 0.000 0.980 177 D CA 0.706 54.469 54.000 -0.395 0.000 0.912 177 D CB -0.407 39.951 40.800 -0.736 0.000 1.056 177 D HN 0.242 nan 8.370 nan 0.000 0.494 178 Y N -0.531 119.805 120.300 0.060 0.000 2.482 178 Y HA 0.127 4.677 4.550 -0.000 0.000 0.270 178 Y C 1.912 177.894 175.900 0.137 0.000 1.152 178 Y CA 0.050 58.194 58.100 0.073 0.000 1.292 178 Y CB -0.481 38.007 38.460 0.046 0.000 1.070 178 Y HN 0.073 nan 8.280 nan 0.000 0.528 179 H N 1.862 121.019 119.070 0.145 0.000 2.325 179 H HA -0.178 4.378 4.556 -0.000 0.000 0.293 179 H C 1.400 176.797 175.328 0.115 0.000 1.106 179 H CA 2.295 58.411 56.048 0.114 0.000 1.247 179 H CB 0.161 29.968 29.762 0.073 0.000 1.359 179 H HN 0.356 nan 8.280 nan 0.000 0.488 180 E N -0.259 120.016 120.200 0.126 0.000 2.371 180 E HA -0.070 4.280 4.350 -0.000 0.000 0.194 180 E C 1.725 178.409 176.600 0.141 0.000 1.012 180 E CA 0.454 56.883 56.400 0.048 0.000 0.860 180 E CB 0.151 29.823 29.700 -0.046 0.000 0.811 180 E HN 0.666 nan 8.360 nan 0.000 0.502 181 D N 0.952 121.453 120.400 0.168 0.000 2.137 181 D HA -0.014 4.626 4.640 -0.000 0.000 0.202 181 D C 2.140 178.570 176.300 0.217 0.000 0.970 181 D CA 0.556 54.663 54.000 0.179 0.000 0.837 181 D CB 0.159 41.085 40.800 0.210 0.000 0.981 181 D HN 0.163 nan 8.370 nan 0.000 0.475 182 I N 0.648 121.362 120.570 0.240 0.000 2.252 182 I HA -0.269 3.901 4.170 -0.000 0.000 0.245 182 I C 2.490 178.733 176.117 0.211 0.000 1.102 182 I CA 0.975 62.406 61.300 0.218 0.000 1.385 182 I CB -0.263 37.837 38.000 0.167 0.000 1.064 182 I HN 0.044 nan 8.210 nan 0.000 0.414 183 H N 0.807 119.956 119.070 0.131 0.000 2.319 183 H HA -0.187 4.369 4.556 -0.000 0.000 0.299 183 H C 2.210 177.626 175.328 0.146 0.000 1.092 183 H CA 2.428 58.536 56.048 0.100 0.000 1.302 183 H CB -0.112 29.733 29.762 0.138 0.000 1.373 183 H HN 0.114 nan 8.280 nan 0.000 0.497 184 T N -0.239 114.476 114.554 0.267 0.000 2.833 184 T HA -0.179 4.171 4.350 -0.000 0.000 0.269 184 T C 1.471 176.283 174.700 0.187 0.000 1.054 184 T CA 1.357 63.578 62.100 0.202 0.000 1.135 184 T CB -0.510 68.478 68.868 0.200 0.000 0.869 184 T HN 0.413 nan 8.240 nan 0.000 0.466 185 Y N 1.381 121.717 120.300 0.060 0.000 2.286 185 Y HA 0.147 4.697 4.550 -0.000 0.000 0.293 185 Y C 1.899 177.819 175.900 0.035 0.000 1.124 185 Y CA 0.440 58.567 58.100 0.046 0.000 1.178 185 Y CB -0.522 37.963 38.460 0.041 0.000 1.010 185 Y HN 0.128 nan 8.280 nan 0.000 0.536 186 L N -0.489 120.708 121.223 -0.043 0.000 2.017 186 L HA -0.226 4.114 4.340 -0.000 0.000 0.208 186 L C 2.641 179.573 176.870 0.104 0.000 1.073 186 L CA 1.226 55.992 54.840 -0.124 0.000 0.745 186 L CB -0.459 41.355 42.059 -0.408 0.000 0.894 186 L HN 0.059 nan 8.230 nan 0.000 0.432 187 R N 0.118 120.684 120.500 0.109 0.000 2.096 187 R HA -0.197 4.143 4.340 -0.000 0.000 0.235 187 R C 2.032 178.358 176.300 0.043 0.000 1.127 187 R CA 1.432 57.597 56.100 0.109 0.000 0.968 187 R CB -0.474 29.838 30.300 0.021 0.000 0.861 187 R HN 0.544 nan 8.270 nan 0.000 0.440 188 E N 0.011 120.214 120.200 0.005 0.000 2.072 188 E HA -0.121 4.229 4.350 -0.000 0.000 0.190 188 E C 1.680 178.234 176.600 -0.077 0.000 0.982 188 E CA 0.766 57.158 56.400 -0.014 0.000 0.803 188 E CB 0.134 29.851 29.700 0.029 0.000 0.755 188 E HN 0.064 nan 8.360 nan 0.000 0.453 189 M N 1.305 120.788 119.600 -0.196 0.000 2.254 189 M HA -0.100 4.380 4.480 -0.000 0.000 0.265 189 M C 2.190 178.448 176.300 -0.069 0.000 1.066 189 M CA 1.544 56.721 55.300 -0.205 0.000 1.123 189 M CB -0.845 31.518 32.600 -0.395 0.000 1.388 189 M HN 0.289 nan 8.290 nan 0.000 0.425 190 E N -0.083 120.116 120.200 -0.001 0.000 2.153 190 E HA -0.115 4.235 4.350 -0.000 0.000 0.194 190 E C 1.774 178.380 176.600 0.011 0.000 0.988 190 E CA 1.200 57.622 56.400 0.038 0.000 0.811 190 E CB -0.550 29.196 29.700 0.076 0.000 0.746 190 E HN 0.218 nan 8.360 nan 0.000 0.466 191 V N 0.827 120.743 119.914 0.003 0.000 3.305 191 V HA -0.098 4.022 4.120 -0.000 0.000 0.269 191 V C 1.660 177.755 176.094 0.002 0.000 1.157 191 V CA 1.454 63.757 62.300 0.004 0.000 1.157 191 V CB -0.332 31.496 31.823 0.009 0.000 0.772 191 V HN 0.294 nan 8.190 nan 0.000 0.498 192 K N -1.785 118.613 120.400 -0.004 0.000 2.329 192 K HA 0.117 4.437 4.320 -0.000 0.000 0.198 192 K C 1.246 177.846 176.600 0.000 0.000 1.085 192 K CA 0.577 56.861 56.287 -0.004 0.000 0.961 192 K CB 0.133 32.626 32.500 -0.012 0.000 0.971 192 K HN 0.328 nan 8.250 nan 0.000 0.502 193 C N 4.222 123.523 119.300 0.002 0.000 2.389 193 C HA 0.119 4.579 4.460 -0.000 0.000 0.416 193 C C 0.360 175.367 174.990 0.029 0.000 1.304 193 C CA -0.585 58.441 59.018 0.014 0.000 1.675 193 C CB -2.133 25.619 27.740 0.019 0.000 1.989 193 C HN 0.261 nan 8.230 nan 0.000 0.591 194 K N 0.356 120.770 120.400 0.024 0.000 2.159 194 K HA 0.622 4.942 4.320 -0.000 0.000 0.266 194 K C -3.046 173.579 176.600 0.041 0.000 0.975 194 K CA -1.230 55.078 56.287 0.034 0.000 0.865 194 K CB 0.759 33.275 32.500 0.026 0.000 1.087 194 K HN -0.068 nan 8.250 nan 0.000 0.446 195 P HA 0.102 nan 4.420 nan 0.000 0.275 195 P C -1.039 176.334 177.300 0.121 0.000 1.228 195 P CA -0.616 62.539 63.100 0.091 0.000 0.786 195 P CB 0.572 32.368 31.700 0.160 0.000 0.927 196 K N 2.033 122.520 120.400 0.144 0.000 2.412 196 K HA 0.037 4.357 4.320 -0.000 0.000 0.284 196 K C 0.914 177.620 176.600 0.176 0.000 1.046 196 K CA 0.270 56.638 56.287 0.136 0.000 0.999 196 K CB -0.323 32.253 32.500 0.126 0.000 0.941 196 K HN 0.108 nan 8.250 nan 0.000 0.474 197 V N 3.117 123.069 119.914 0.063 0.000 2.453 197 V HA -0.199 3.921 4.120 -0.000 0.000 0.252 197 V C 1.571 177.623 176.094 -0.070 0.000 1.068 197 V CA 2.343 64.641 62.300 -0.004 0.000 1.070 197 V CB -0.490 31.302 31.823 -0.052 0.000 0.664 197 V HN 0.869 nan 8.190 nan 0.000 0.461 198 G N -1.408 107.368 108.800 -0.040 0.000 3.605 198 G HA2 0.089 4.049 3.960 -0.000 0.000 0.277 198 G HA3 0.089 4.049 3.960 -0.000 0.000 0.277 198 G C 0.891 175.756 174.900 -0.060 0.000 1.093 198 G CA 0.245 45.293 45.100 -0.086 0.000 0.821 198 G HN 0.639 nan 8.290 nan 0.000 0.532 199 Y N -0.703 119.590 120.300 -0.011 0.000 2.256 199 Y HA -0.104 4.446 4.550 -0.000 0.000 0.288 199 Y C 2.235 178.134 175.900 -0.002 0.000 1.155 199 Y CA 1.388 59.483 58.100 -0.008 0.000 1.203 199 Y CB -0.355 38.103 38.460 -0.003 0.000 0.980 199 Y HN 0.204 nan 8.280 nan 0.000 0.530 200 M N 1.140 120.484 119.600 -0.427 0.000 2.117 200 M HA -0.094 4.386 4.480 -0.000 0.000 0.262 200 M C 2.212 178.471 176.300 -0.069 0.000 1.065 200 M CA 1.781 56.939 55.300 -0.238 0.000 1.114 200 M CB -0.386 31.988 32.600 -0.376 0.000 1.361 200 M HN 0.258 nan 8.290 nan 0.000 0.408 201 K N -0.364 119.986 120.400 -0.083 0.000 2.152 201 K HA -0.162 4.158 4.320 -0.000 0.000 0.206 201 K C 1.399 177.996 176.600 -0.006 0.000 1.048 201 K CA 1.403 57.665 56.287 -0.042 0.000 0.933 201 K CB 0.029 32.500 32.500 -0.047 0.000 0.721 201 K HN 0.313 nan 8.250 nan 0.000 0.447 202 K N 0.088 120.500 120.400 0.020 0.000 2.444 202 K HA 0.042 4.362 4.320 -0.000 0.000 0.193 202 K C -0.096 176.536 176.600 0.053 0.000 1.024 202 K CA 0.128 56.437 56.287 0.037 0.000 1.077 202 K CB 0.481 33.008 32.500 0.045 0.000 0.833 202 K HN 0.067 nan 8.250 nan 0.000 0.517 203 Q N 1.297 121.139 119.800 0.070 0.000 2.294 203 Q HA 0.075 4.415 4.340 -0.000 0.000 0.257 203 Q C -1.689 174.339 176.000 0.046 0.000 0.955 203 Q CA -1.461 54.389 55.803 0.078 0.000 0.936 203 Q CB 1.229 30.042 28.738 0.125 0.000 1.188 203 Q HN 0.069 nan 8.270 nan 0.000 0.420 204 P HA -0.115 nan 4.420 nan 0.000 0.219 204 P C 0.332 177.647 177.300 0.026 0.000 1.150 204 P CA 1.179 64.293 63.100 0.025 0.000 0.814 204 P CB 0.620 32.332 31.700 0.020 0.000 0.787 205 D N -0.724 119.697 120.400 0.035 0.000 2.479 205 D HA 0.146 4.786 4.640 -0.000 0.000 0.216 205 D C 0.816 177.139 176.300 0.038 0.000 1.110 205 D CA -0.184 53.836 54.000 0.032 0.000 0.841 205 D CB 0.291 41.111 40.800 0.032 0.000 1.040 205 D HN 0.227 nan 8.370 nan 0.000 0.505 206 I N -1.374 119.227 120.570 0.051 0.000 2.797 206 I HA 0.692 4.862 4.170 -0.000 0.000 0.307 206 I C -0.177 175.969 176.117 0.049 0.000 1.033 206 I CA -0.706 60.629 61.300 0.058 0.000 1.071 206 I CB 2.192 40.242 38.000 0.083 0.000 1.255 206 I HN -0.164 nan 8.210 nan 0.000 0.445 207 T N -0.576 114.002 114.554 0.041 0.000 2.864 207 T HA 0.393 4.743 4.350 -0.000 0.000 0.289 207 T C 0.292 175.006 174.700 0.023 0.000 1.082 207 T CA -0.766 61.345 62.100 0.019 0.000 1.009 207 T CB 1.388 70.262 68.868 0.011 0.000 1.234 207 T HN 0.726 nan 8.240 nan 0.000 0.526 208 N N -0.031 118.669 118.700 -0.000 0.000 2.381 208 N HA -0.058 4.682 4.740 -0.000 0.000 0.182 208 N C 1.791 177.324 175.510 0.038 0.000 1.025 208 N CA 0.755 53.811 53.050 0.010 0.000 0.888 208 N CB -0.046 38.433 38.487 -0.014 0.000 0.965 208 N HN 0.440 nan 8.380 nan 0.000 0.438 209 S N 0.797 116.515 115.700 0.030 0.000 2.357 209 S HA 0.002 4.472 4.470 -0.000 0.000 0.221 209 S C 1.924 176.555 174.600 0.052 0.000 1.031 209 S CA 0.840 59.063 58.200 0.038 0.000 0.982 209 S CB -0.038 63.172 63.200 0.016 0.000 0.853 209 S HN 0.283 nan 8.310 nan 0.000 0.458 210 M N 0.943 120.570 119.600 0.045 0.000 2.149 210 M HA -0.133 4.347 4.480 -0.000 0.000 0.261 210 M C 2.398 178.741 176.300 0.071 0.000 1.064 210 M CA 1.316 56.646 55.300 0.050 0.000 1.102 210 M CB -0.443 32.184 32.600 0.045 0.000 1.369 210 M HN 0.204 nan 8.290 nan 0.000 0.408 211 R N 0.697 121.247 120.500 0.083 0.000 2.075 211 R HA -0.104 4.236 4.340 -0.000 0.000 0.232 211 R C 2.230 178.594 176.300 0.107 0.000 1.126 211 R CA 1.540 57.703 56.100 0.105 0.000 0.963 211 R CB -0.235 30.136 30.300 0.117 0.000 0.858 211 R HN 0.362 nan 8.270 nan 0.000 0.435 212 A N 1.356 124.239 122.820 0.105 0.000 1.883 212 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 212 A C 2.181 179.842 177.584 0.129 0.000 1.186 212 A CA 1.511 53.622 52.037 0.124 0.000 0.624 212 A CB -0.590 18.509 19.000 0.164 0.000 0.822 212 A HN 0.357 nan 8.150 nan 0.000 0.444 213 I N -0.822 119.818 120.570 0.117 0.000 2.335 213 I HA -0.243 3.927 4.170 -0.000 0.000 0.251 213 I C 2.438 178.645 176.117 0.151 0.000 1.129 213 I CA 1.248 62.618 61.300 0.117 0.000 1.402 213 I CB -0.226 37.818 38.000 0.074 0.000 1.069 213 I HN 0.443 nan 8.210 nan 0.000 0.424 214 L N 0.313 121.622 121.223 0.143 0.000 2.005 214 L HA -0.126 4.214 4.340 -0.000 0.000 0.207 214 L C 2.424 179.451 176.870 0.262 0.000 1.072 214 L CA 1.742 56.705 54.840 0.206 0.000 0.744 214 L CB -0.449 41.704 42.059 0.157 0.000 0.895 214 L HN -0.053 nan 8.230 nan 0.000 0.433 215 V N 0.363 120.375 119.914 0.162 0.000 2.332 215 V HA -0.334 3.786 4.120 -0.000 0.000 0.248 215 V C 2.472 178.624 176.094 0.097 0.000 1.055 215 V CA 2.136 64.498 62.300 0.104 0.000 1.038 215 V CB -1.026 30.824 31.823 0.045 0.000 0.651 215 V HN 0.648 nan 8.190 nan 0.000 0.450 216 D N -1.166 119.304 120.400 0.116 0.000 2.149 216 D HA -0.275 4.365 4.640 -0.000 0.000 0.198 216 D C 2.003 178.396 176.300 0.156 0.000 0.990 216 D CA 1.822 55.887 54.000 0.109 0.000 0.839 216 D CB -0.054 40.818 40.800 0.119 0.000 0.948 216 D HN 0.649 nan 8.370 nan 0.000 0.460 217 W N 1.467 122.787 121.300 0.033 0.000 2.402 217 W HA -0.031 4.629 4.660 -0.000 0.000 0.286 217 W C 2.071 178.613 176.519 0.038 0.000 1.221 217 W CA 0.671 58.038 57.345 0.036 0.000 1.257 217 W CB -0.451 29.036 29.460 0.045 0.000 1.120 217 W HN -0.062 nan 8.180 nan 0.000 0.551 218 L N -0.195 120.996 121.223 -0.053 0.000 2.141 218 L HA -0.204 4.136 4.340 -0.000 0.000 0.209 218 L C 2.260 179.011 176.870 -0.199 0.000 1.094 218 L CA 0.982 55.673 54.840 -0.248 0.000 0.763 218 L CB -1.046 40.983 42.059 -0.050 0.000 0.908 218 L HN -0.144 nan 8.230 nan 0.000 0.437 219 V N -0.085 119.773 119.914 -0.094 0.000 2.295 219 V HA -0.270 3.850 4.120 -0.000 0.000 0.246 219 V C 2.369 178.411 176.094 -0.088 0.000 1.049 219 V CA 1.755 64.023 62.300 -0.054 0.000 1.024 219 V CB -0.433 31.389 31.823 -0.002 0.000 0.648 219 V HN 0.466 nan 8.190 nan 0.000 0.447 220 E N -0.087 120.040 120.200 -0.123 0.000 2.031 220 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 220 E C 2.284 178.730 176.600 -0.257 0.000 0.994 220 E CA 1.608 57.921 56.400 -0.144 0.000 0.800 220 E CB -0.316 29.322 29.700 -0.104 0.000 0.752 220 E HN 0.438 nan 8.360 nan 0.000 0.447 221 V N 1.095 120.739 119.914 -0.450 0.000 2.392 221 V HA -0.235 3.885 4.120 -0.000 0.000 0.249 221 V C 2.335 178.261 176.094 -0.281 0.000 1.059 221 V CA 2.017 64.016 62.300 -0.501 0.000 1.051 221 V CB -0.982 30.441 31.823 -0.667 0.000 0.658 221 V HN 0.422 nan 8.190 nan 0.000 0.455 222 G N -0.878 107.826 108.800 -0.160 0.000 2.402 222 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.216 222 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.216 222 G C 1.530 176.421 174.900 -0.016 0.000 1.162 222 G CA 0.558 45.639 45.100 -0.031 0.000 0.777 222 G HN 0.440 nan 8.290 nan 0.000 0.539 223 E N 0.602 120.773 120.200 -0.048 0.000 2.072 223 E HA -0.063 4.287 4.350 -0.000 0.000 0.191 223 E C 2.586 179.157 176.600 -0.049 0.000 0.985 223 E CA 0.563 56.947 56.400 -0.026 0.000 0.801 223 E CB -0.196 29.490 29.700 -0.023 0.000 0.750 223 E HN 0.339 nan 8.360 nan 0.000 0.452 224 E N -0.198 119.921 120.200 -0.135 0.000 2.077 224 E HA -0.162 4.188 4.350 -0.000 0.000 0.193 224 E C 1.582 178.135 176.600 -0.078 0.000 0.989 224 E CA 0.906 57.193 56.400 -0.188 0.000 0.800 224 E CB -0.189 29.258 29.700 -0.423 0.000 0.746 224 E HN 0.353 nan 8.360 nan 0.000 0.452 225 Y N 0.015 120.276 120.300 -0.065 0.000 2.457 225 Y HA 0.159 4.709 4.550 -0.000 0.000 0.263 225 Y C 0.392 176.272 175.900 -0.034 0.000 1.164 225 Y CA -0.411 57.646 58.100 -0.071 0.000 1.274 225 Y CB 0.229 38.606 38.460 -0.139 0.000 1.097 225 Y HN -0.146 nan 8.280 nan 0.000 0.523 226 K N 0.148 120.618 120.400 0.116 0.000 3.150 226 K HA -0.178 4.142 4.320 -0.000 0.000 0.267 226 K C -0.796 175.852 176.600 0.081 0.000 1.028 226 K CA 0.332 56.664 56.287 0.075 0.000 0.753 226 K CB -1.995 30.541 32.500 0.060 0.000 1.288 226 K HN 0.289 nan 8.250 nan 0.000 0.473 227 L N 0.492 121.773 121.223 0.097 0.000 2.421 227 L HA 0.279 4.619 4.340 -0.000 0.000 0.263 227 L C 1.260 178.184 176.870 0.091 0.000 1.122 227 L CA -1.090 53.811 54.840 0.102 0.000 0.804 227 L CB 0.643 42.780 42.059 0.131 0.000 1.150 227 L HN 0.122 nan 8.230 nan 0.000 0.457 228 Q N 0.857 120.709 119.800 0.087 0.000 2.492 228 Q HA 0.039 4.379 4.340 -0.000 0.000 0.238 228 Q C 0.545 176.614 176.000 0.115 0.000 1.045 228 Q CA 0.315 56.172 55.803 0.090 0.000 0.934 228 Q CB 0.395 29.177 28.738 0.072 0.000 1.276 228 Q HN 0.551 nan 8.270 nan 0.000 0.521 229 N N 0.398 119.182 118.700 0.139 0.000 2.270 229 N HA -0.178 4.562 4.740 -0.000 0.000 0.181 229 N C 1.275 176.906 175.510 0.202 0.000 1.016 229 N CA 0.459 53.623 53.050 0.189 0.000 0.870 229 N CB 0.191 38.809 38.487 0.218 0.000 0.979 229 N HN 0.463 nan 8.380 nan 0.000 0.431 230 E N 0.957 121.222 120.200 0.110 0.000 2.118 230 E HA -0.149 4.201 4.350 -0.000 0.000 0.195 230 E C 1.599 178.265 176.600 0.110 0.000 0.992 230 E CA 1.526 57.972 56.400 0.078 0.000 0.804 230 E CB -0.298 29.437 29.700 0.058 0.000 0.741 230 E HN 0.135 nan 8.360 nan 0.000 0.458 231 T N 1.357 115.974 114.554 0.105 0.000 2.720 231 T HA -0.147 4.203 4.350 -0.000 0.000 0.268 231 T C 1.715 176.429 174.700 0.024 0.000 1.037 231 T CA 1.245 63.392 62.100 0.078 0.000 1.144 231 T CB -0.323 68.606 68.868 0.101 0.000 0.864 231 T HN 0.204 nan 8.240 nan 0.000 0.444 232 L N -0.058 121.199 121.223 0.057 0.000 2.027 232 L HA -0.138 4.202 4.340 -0.000 0.000 0.206 232 L C 2.409 179.240 176.870 -0.065 0.000 1.074 232 L CA 1.957 56.793 54.840 -0.006 0.000 0.745 232 L CB -0.460 41.607 42.059 0.013 0.000 0.898 232 L HN 0.329 nan 8.230 nan 0.000 0.433 233 H N -0.054 118.977 119.070 -0.065 0.000 2.290 233 H HA -0.191 4.365 4.556 -0.000 0.000 0.298 233 H C 2.305 177.535 175.328 -0.163 0.000 1.087 233 H CA 2.202 58.202 56.048 -0.080 0.000 1.291 233 H CB -0.269 29.467 29.762 -0.044 0.000 1.369 233 H HN 0.240 nan 8.280 nan 0.000 0.492 234 L N -0.323 120.841 121.223 -0.098 0.000 1.990 234 L HA -0.266 4.074 4.340 -0.000 0.000 0.213 234 L C 2.756 179.141 176.870 -0.809 0.000 1.072 234 L CA 1.139 55.719 54.840 -0.434 0.000 0.755 234 L CB -0.683 41.136 42.059 -0.399 0.000 0.889 234 L HN 0.371 nan 8.230 nan 0.000 0.432 235 A N -0.422 122.074 122.820 -0.540 0.000 1.917 235 A HA -0.190 4.130 4.320 -0.000 0.000 0.219 235 A C 2.305 179.739 177.584 -0.250 0.000 1.182 235 A CA 2.128 53.916 52.037 -0.416 0.000 0.633 235 A CB -0.915 17.976 19.000 -0.182 0.000 0.819 235 A HN 0.246 nan 8.150 nan 0.000 0.448 236 V N 1.262 121.068 119.914 -0.180 0.000 2.358 236 V HA -0.271 3.849 4.120 -0.000 0.000 0.246 236 V C 2.529 178.596 176.094 -0.046 0.000 1.047 236 V CA 2.038 64.288 62.300 -0.083 0.000 1.035 236 V CB -1.033 30.734 31.823 -0.093 0.000 0.658 236 V HN 0.811 nan 8.190 nan 0.000 0.452 237 N N 0.149 118.792 118.700 -0.095 0.000 2.036 237 N HA -0.253 4.487 4.740 -0.000 0.000 0.195 237 N C 2.005 177.596 175.510 0.134 0.000 1.037 237 N CA 2.166 55.219 53.050 0.007 0.000 0.855 237 N CB -0.264 38.215 38.487 -0.012 0.000 1.033 237 N HN 0.472 nan 8.380 nan 0.000 0.423 238 Y N 1.373 121.656 120.300 -0.029 0.000 2.165 238 Y HA -0.063 4.487 4.550 -0.000 0.000 0.286 238 Y C 2.568 178.460 175.900 -0.012 0.000 1.155 238 Y CA 0.314 58.390 58.100 -0.039 0.000 1.164 238 Y CB -0.906 37.504 38.460 -0.083 0.000 0.978 238 Y HN 0.104 nan 8.280 nan 0.000 0.513 239 I N -0.122 120.526 120.570 0.130 0.000 2.202 239 I HA -0.275 3.895 4.170 -0.000 0.000 0.242 239 I C 1.961 178.122 176.117 0.073 0.000 1.091 239 I CA 1.542 62.890 61.300 0.079 0.000 1.368 239 I CB -0.347 37.684 38.000 0.052 0.000 1.058 239 I HN 0.087 nan 8.210 nan 0.000 0.410 240 D N 0.726 121.165 120.400 0.065 0.000 2.144 240 D HA -0.141 4.499 4.640 -0.000 0.000 0.199 240 D C 2.342 178.569 176.300 -0.122 0.000 0.984 240 D CA 1.153 55.161 54.000 0.012 0.000 0.834 240 D CB -0.182 40.712 40.800 0.157 0.000 0.955 240 D HN 0.260 nan 8.370 nan 0.000 0.465 241 R N -0.662 119.838 120.500 -0.000 0.000 2.092 241 R HA -0.058 4.282 4.340 -0.000 0.000 0.231 241 R C 2.183 178.455 176.300 -0.047 0.000 1.119 241 R CA 0.565 56.654 56.100 -0.018 0.000 0.970 241 R CB -0.297 30.028 30.300 0.042 0.000 0.864 241 R HN 0.161 nan 8.270 nan 0.000 0.440 242 F N 1.100 120.965 119.950 -0.143 0.000 2.084 242 F HA -0.081 4.446 4.527 -0.000 0.000 0.296 242 F C 1.740 177.412 175.800 -0.213 0.000 1.111 242 F CA 1.323 59.237 58.000 -0.143 0.000 1.224 242 F CB -0.054 38.888 39.000 -0.097 0.000 0.991 242 F HN -0.118 nan 8.300 nan 0.000 0.471 243 L N -0.678 120.484 121.223 -0.101 0.000 2.353 243 L HA -0.174 4.166 4.340 -0.000 0.000 0.220 243 L C 2.230 178.721 176.870 -0.631 0.000 1.133 243 L CA 0.789 55.433 54.840 -0.326 0.000 0.798 243 L CB -0.792 41.047 42.059 -0.366 0.000 0.922 243 L HN 0.093 nan 8.230 nan 0.000 0.445 244 S N -0.693 114.613 115.700 -0.657 0.000 2.481 244 S HA -0.066 4.404 4.470 -0.000 0.000 0.231 244 S C 1.652 176.130 174.600 -0.203 0.000 0.996 244 S CA 1.227 59.181 58.200 -0.410 0.000 0.942 244 S CB 0.049 63.105 63.200 -0.240 0.000 0.768 244 S HN 0.639 nan 8.310 nan 0.000 0.520 245 S N -0.763 114.778 115.700 -0.266 0.000 2.893 245 S HA 0.432 4.902 4.470 -0.000 0.000 0.258 245 S C -0.041 174.384 174.600 -0.292 0.000 1.034 245 S CA -0.584 57.480 58.200 -0.227 0.000 1.167 245 S CB 0.305 63.379 63.200 -0.210 0.000 1.137 245 S HN 0.105 nan 8.310 nan 0.000 0.650 246 M N 1.849 121.229 119.600 -0.366 0.000 2.263 246 M HA 0.475 4.955 4.480 -0.000 0.000 0.295 246 M C -0.826 175.383 176.300 -0.151 0.000 1.028 246 M CA -0.229 54.859 55.300 -0.354 0.000 0.921 246 M CB 1.712 33.856 32.600 -0.760 0.000 1.601 246 M HN 0.001 nan 8.290 nan 0.000 0.440 247 S N 2.107 117.763 115.700 -0.074 0.000 2.505 247 S HA 0.543 5.013 4.470 -0.000 0.000 0.276 247 S C -0.221 174.398 174.600 0.032 0.000 1.274 247 S CA -0.392 57.806 58.200 -0.005 0.000 1.053 247 S CB 0.431 63.630 63.200 -0.002 0.000 0.919 247 S HN 0.461 nan 8.310 nan 0.000 0.490 248 V N 5.672 125.626 119.914 0.067 0.000 2.656 248 V HA 0.434 4.554 4.120 -0.000 0.000 0.307 248 V C -0.234 175.902 176.094 0.070 0.000 1.051 248 V CA -0.784 61.570 62.300 0.090 0.000 0.893 248 V CB 1.808 33.714 31.823 0.138 0.000 0.999 248 V HN 0.717 nan 8.190 nan 0.000 0.426 249 L N 4.732 125.991 121.223 0.060 0.000 2.350 249 L HA 0.455 4.795 4.340 -0.000 0.000 0.275 249 L C 1.923 178.826 176.870 0.054 0.000 1.099 249 L CA -0.557 54.313 54.840 0.050 0.000 0.808 249 L CB 1.168 43.253 42.059 0.043 0.000 1.149 249 L HN 0.820 nan 8.230 nan 0.000 0.442 250 R N 2.059 122.587 120.500 0.047 0.000 2.133 250 R HA -0.181 4.159 4.340 -0.000 0.000 0.247 250 R C 1.510 177.840 176.300 0.050 0.000 1.151 250 R CA 1.762 57.888 56.100 0.044 0.000 0.971 250 R CB -0.887 29.431 30.300 0.030 0.000 0.866 250 R HN 0.837 nan 8.270 nan 0.000 0.447 251 G N 0.715 109.548 108.800 0.055 0.000 2.509 251 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.218 251 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.218 251 G C 1.218 176.212 174.900 0.157 0.000 1.124 251 G CA 0.212 45.360 45.100 0.080 0.000 0.776 251 G HN 0.178 nan 8.290 nan 0.000 0.547 252 K N -0.358 120.106 120.400 0.107 0.000 2.355 252 K HA 0.261 4.581 4.320 -0.000 0.000 0.198 252 K C 1.912 178.518 176.600 0.010 0.000 1.039 252 K CA -0.389 55.935 56.287 0.061 0.000 1.075 252 K CB 0.221 32.734 32.500 0.022 0.000 0.870 252 K HN 0.284 nan 8.250 nan 0.000 0.540 253 L N 2.118 123.371 121.223 0.050 0.000 2.042 253 L HA -0.175 4.165 4.340 -0.000 0.000 0.210 253 L C 2.403 179.287 176.870 0.022 0.000 1.076 253 L CA 1.976 56.839 54.840 0.039 0.000 0.749 253 L CB -0.437 41.656 42.059 0.057 0.000 0.893 253 L HN 0.244 nan 8.230 nan 0.000 0.432 254 Q N -1.347 118.488 119.800 0.058 0.000 2.167 254 Q HA -0.216 4.124 4.340 -0.000 0.000 0.202 254 Q C 2.162 178.184 176.000 0.036 0.000 0.970 254 Q CA 1.563 57.404 55.803 0.062 0.000 0.855 254 Q CB -0.224 28.530 28.738 0.027 0.000 0.911 254 Q HN 0.489 nan 8.270 nan 0.000 0.438 255 L N 0.049 121.108 121.223 -0.273 0.000 2.083 255 L HA -0.116 4.224 4.340 -0.000 0.000 0.209 255 L C 2.035 178.711 176.870 -0.324 0.000 1.083 255 L CA 1.390 55.827 54.840 -0.672 0.000 0.752 255 L CB -0.610 40.839 42.059 -1.017 0.000 0.899 255 L HN 0.118 nan 8.230 nan 0.000 0.433 256 V N -0.098 119.666 119.914 -0.250 0.000 2.358 256 V HA -0.157 3.963 4.120 -0.000 0.000 0.246 256 V C 2.614 178.602 176.094 -0.176 0.000 1.047 256 V CA 1.663 63.784 62.300 -0.299 0.000 1.035 256 V CB -1.517 30.133 31.823 -0.288 0.000 0.658 256 V HN 0.594 nan 8.190 nan 0.000 0.452 257 G N -0.261 108.521 108.800 -0.031 0.000 2.421 257 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.216 257 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.216 257 G C 1.697 176.661 174.900 0.106 0.000 1.171 257 G CA 1.596 46.752 45.100 0.094 0.000 0.775 257 G HN 0.474 nan 8.290 nan 0.000 0.543 258 T N 1.843 116.486 114.554 0.147 0.000 2.674 258 T HA -0.009 4.341 4.350 -0.000 0.000 0.265 258 T C 2.830 177.442 174.700 -0.146 0.000 1.039 258 T CA 1.657 63.822 62.100 0.108 0.000 1.150 258 T CB -0.511 68.473 68.868 0.193 0.000 0.864 258 T HN 0.368 nan 8.240 nan 0.000 0.427 259 A N 1.473 124.195 122.820 -0.163 0.000 1.940 259 A HA 0.098 4.418 4.320 -0.000 0.000 0.219 259 A C 2.624 180.088 177.584 -0.200 0.000 1.176 259 A CA 1.929 53.840 52.037 -0.211 0.000 0.631 259 A CB -1.077 17.789 19.000 -0.225 0.000 0.814 259 A HN 0.527 nan 8.150 nan 0.000 0.446 260 A N -1.362 121.369 122.820 -0.148 0.000 1.898 260 A HA -0.045 4.275 4.320 -0.000 0.000 0.216 260 A C 2.142 179.692 177.584 -0.056 0.000 1.181 260 A CA 2.101 54.117 52.037 -0.034 0.000 0.620 260 A CB -0.438 18.555 19.000 -0.011 0.000 0.819 260 A HN 0.493 nan 8.150 nan 0.000 0.442 261 M N -0.644 118.863 119.600 -0.156 0.000 2.099 261 M HA -0.050 4.430 4.480 -0.000 0.000 0.262 261 M C 1.880 177.953 176.300 -0.378 0.000 1.067 261 M CA 1.433 56.617 55.300 -0.193 0.000 1.124 261 M CB -0.698 31.817 32.600 -0.143 0.000 1.353 261 M HN 0.364 nan 8.290 nan 0.000 0.410 262 L N -0.122 120.644 121.223 -0.762 0.000 2.043 262 L HA -0.190 4.150 4.340 -0.000 0.000 0.212 262 L C 2.037 178.777 176.870 -0.217 0.000 1.075 262 L CA 1.993 56.363 54.840 -0.783 0.000 0.752 262 L CB -0.957 40.707 42.059 -0.658 0.000 0.891 262 L HN 0.424 nan 8.230 nan 0.000 0.432 263 L N -0.778 120.379 121.223 -0.111 0.000 2.056 263 L HA -0.111 4.229 4.340 -0.000 0.000 0.207 263 L C 2.637 179.623 176.870 0.192 0.000 1.078 263 L CA 1.090 55.948 54.840 0.031 0.000 0.749 263 L CB -0.824 41.237 42.059 0.003 0.000 0.901 263 L HN 0.371 nan 8.230 nan 0.000 0.433 264 A N -0.877 122.063 122.820 0.199 0.000 2.019 264 A HA -0.169 4.151 4.320 -0.000 0.000 0.219 264 A C 2.470 180.170 177.584 0.193 0.000 1.164 264 A CA 1.974 54.116 52.037 0.176 0.000 0.644 264 A CB -0.429 18.530 19.000 -0.067 0.000 0.805 264 A HN 0.385 nan 8.150 nan 0.000 0.449 265 S N -0.294 115.496 115.700 0.149 0.000 2.371 265 S HA -0.082 4.388 4.470 -0.000 0.000 0.224 265 S C 1.907 176.607 174.600 0.168 0.000 1.029 265 S CA 1.234 59.544 58.200 0.183 0.000 0.978 265 S CB -0.173 63.192 63.200 0.276 0.000 0.833 265 S HN 0.614 nan 8.310 nan 0.000 0.466 266 K N 0.161 120.655 120.400 0.157 0.000 2.147 266 K HA -0.070 4.250 4.320 -0.000 0.000 0.205 266 K C 1.796 178.490 176.600 0.156 0.000 1.049 266 K CA 1.153 57.522 56.287 0.137 0.000 0.936 266 K CB -0.221 32.345 32.500 0.110 0.000 0.722 266 K HN 0.359 nan 8.250 nan 0.000 0.446 267 F N 1.740 121.738 119.950 0.079 0.000 2.147 267 F HA -0.092 4.435 4.527 -0.000 0.000 0.291 267 F C 2.389 178.231 175.800 0.069 0.000 1.093 267 F CA 1.357 59.407 58.000 0.084 0.000 1.263 267 F CB 0.109 39.185 39.000 0.127 0.000 1.036 267 F HN -0.106 nan 8.300 nan 0.000 0.481 268 E N 0.335 120.640 120.200 0.175 0.000 2.102 268 E HA -0.012 4.338 4.350 -0.000 0.000 0.190 268 E C 0.612 177.219 176.600 0.012 0.000 0.971 268 E CA 0.366 56.811 56.400 0.074 0.000 0.821 268 E CB -0.243 29.586 29.700 0.216 0.000 0.777 268 E HN 0.211 nan 8.360 nan 0.000 0.460 269 E N 0.302 120.535 120.200 0.055 0.000 2.408 269 E HA 0.015 4.365 4.350 -0.000 0.000 0.259 269 E C 1.275 177.872 176.600 -0.006 0.000 1.110 269 E CA 0.116 56.538 56.400 0.037 0.000 0.929 269 E CB 0.738 30.491 29.700 0.087 0.000 0.971 269 E HN 0.260 nan 8.360 nan 0.000 0.438 270 I N 0.338 120.871 120.570 -0.061 0.000 2.703 270 I HA -0.141 4.029 4.170 -0.000 0.000 0.259 270 I C 0.099 176.208 176.117 -0.013 0.000 1.151 270 I CA 0.760 61.967 61.300 -0.155 0.000 1.470 270 I CB 0.321 38.087 38.000 -0.390 0.000 1.112 270 I HN 0.284 nan 8.210 nan 0.000 0.437 271 Y N 2.131 122.429 120.300 -0.004 0.000 2.609 271 Y HA 0.356 4.906 4.550 -0.000 0.000 0.350 271 Y C -2.285 173.612 175.900 -0.005 0.000 1.050 271 Y CA -3.872 54.223 58.100 -0.009 0.000 1.290 271 Y CB -0.193 38.256 38.460 -0.019 0.000 1.094 271 Y HN -0.029 nan 8.280 nan 0.000 0.583 272 P HA 0.262 nan 4.420 nan 0.000 0.275 272 P C -2.574 174.759 177.300 0.055 0.000 1.228 272 P CA -1.273 61.904 63.100 0.129 0.000 0.786 272 P CB 0.918 32.710 31.700 0.154 0.000 0.927 273 P HA 0.093 nan 4.420 nan 0.000 0.270 273 P C 0.242 177.518 177.300 -0.042 0.000 1.223 273 P CA 0.117 63.087 63.100 -0.218 0.000 0.785 273 P CB 0.469 31.753 31.700 -0.694 0.000 0.923 274 E N 0.560 120.697 120.200 -0.105 0.000 2.369 274 E HA 0.028 4.378 4.350 -0.000 0.000 0.255 274 E C 1.007 177.625 176.600 0.030 0.000 1.172 274 E CA -0.281 56.099 56.400 -0.034 0.000 0.932 274 E CB 0.915 30.563 29.700 -0.086 0.000 1.040 274 E HN 0.089 nan 8.360 nan 0.000 0.454 275 V N 2.428 122.378 119.914 0.059 0.000 2.332 275 V HA -0.289 3.831 4.120 -0.000 0.000 0.248 275 V C 2.374 178.470 176.094 0.002 0.000 1.055 275 V CA 2.271 64.634 62.300 0.104 0.000 1.038 275 V CB -1.352 30.499 31.823 0.046 0.000 0.651 275 V HN 0.755 nan 8.190 nan 0.000 0.450 276 A N -0.001 122.729 122.820 -0.151 0.000 1.917 276 A HA -0.291 4.029 4.320 -0.000 0.000 0.219 276 A C 2.232 179.355 177.584 -0.768 0.000 1.182 276 A CA 2.190 53.984 52.037 -0.405 0.000 0.633 276 A CB -0.535 18.217 19.000 -0.414 0.000 0.819 276 A HN 0.657 nan 8.150 nan 0.000 0.448 277 E N -1.309 118.558 120.200 -0.554 0.000 2.051 277 E HA -0.183 4.167 4.350 -0.000 0.000 0.192 277 E C 1.752 178.259 176.600 -0.156 0.000 0.991 277 E CA 1.321 57.449 56.400 -0.455 0.000 0.799 277 E CB -0.321 29.048 29.700 -0.552 0.000 0.748 277 E HN 0.687 nan 8.360 nan 0.000 0.449 278 F N 0.587 120.541 119.950 0.007 0.000 2.171 278 F HA -0.178 4.349 4.527 -0.000 0.000 0.300 278 F C 2.351 178.262 175.800 0.186 0.000 1.090 278 F CA 0.760 58.854 58.000 0.157 0.000 1.293 278 F CB -0.504 38.558 39.000 0.104 0.000 1.013 278 F HN -0.131 nan 8.300 nan 0.000 0.486 279 V N -1.330 118.723 119.914 0.232 0.000 2.515 279 V HA -0.282 3.838 4.120 -0.000 0.000 0.250 279 V C 2.099 178.363 176.094 0.284 0.000 1.058 279 V CA 1.332 63.764 62.300 0.220 0.000 1.064 279 V CB -0.826 31.068 31.823 0.119 0.000 0.675 279 V HN 0.242 nan 8.190 nan 0.000 0.461 280 Y N 0.916 121.328 120.300 0.185 0.000 2.145 280 Y HA -0.156 4.394 4.550 -0.000 0.000 0.286 280 Y C 2.356 178.365 175.900 0.182 0.000 1.145 280 Y CA 1.296 59.489 58.100 0.155 0.000 1.148 280 Y CB -1.117 37.429 38.460 0.145 0.000 0.981 280 Y HN 0.428 nan 8.280 nan 0.000 0.507 281 I N -1.485 119.332 120.570 0.412 0.000 2.916 281 I HA -0.076 4.094 4.170 -0.000 0.000 0.267 281 I C 1.818 178.198 176.117 0.438 0.000 1.263 281 I CA 1.701 63.201 61.300 0.334 0.000 1.471 281 I CB -1.523 36.581 38.000 0.173 0.000 1.089 281 I HN 0.134 nan 8.210 nan 0.000 0.468 282 T N -3.649 111.150 114.554 0.408 0.000 3.129 282 T HA 0.063 4.413 4.350 -0.000 0.000 0.251 282 T C 0.784 175.559 174.700 0.126 0.000 1.117 282 T CA 0.265 62.547 62.100 0.303 0.000 1.034 282 T CB -0.519 68.526 68.868 0.294 0.000 0.968 282 T HN 0.449 nan 8.240 nan 0.000 0.526 283 D N 2.128 122.625 120.400 0.163 0.000 2.907 283 D HA -0.139 4.501 4.640 -0.000 0.000 0.226 283 D C -0.563 175.770 176.300 0.054 0.000 1.141 283 D CA 1.055 55.109 54.000 0.090 0.000 0.779 283 D CB -1.486 39.336 40.800 0.036 0.000 1.095 283 D HN 0.652 nan 8.370 nan 0.000 0.430 284 D N -1.627 118.832 120.400 0.099 0.000 2.800 284 D HA -0.217 4.423 4.640 -0.000 0.000 0.232 284 D C 1.315 177.595 176.300 -0.033 0.000 1.137 284 D CA 1.381 55.423 54.000 0.070 0.000 0.718 284 D CB -1.652 39.194 40.800 0.076 0.000 1.084 284 D HN 0.604 nan 8.370 nan 0.000 0.432 285 T N -3.526 110.937 114.554 -0.152 0.000 3.023 285 T HA -0.012 4.338 4.350 -0.000 0.000 0.266 285 T C 0.656 175.037 174.700 -0.532 0.000 1.093 285 T CA 0.769 62.619 62.100 -0.417 0.000 1.129 285 T CB 0.157 68.616 68.868 -0.682 0.000 0.899 285 T HN 0.244 nan 8.240 nan 0.000 0.491 286 Y N 1.234 121.559 120.300 0.042 0.000 2.605 286 Y HA 0.585 5.135 4.550 -0.000 0.000 0.343 286 Y C 0.582 176.514 175.900 0.052 0.000 1.036 286 Y CA -1.651 56.472 58.100 0.039 0.000 1.065 286 Y CB 1.358 39.840 38.460 0.037 0.000 1.288 286 Y HN 0.092 nan 8.280 nan 0.000 0.481 287 T N -2.799 111.890 114.554 0.224 0.000 2.912 287 T HA 0.326 4.676 4.350 -0.000 0.000 0.280 287 T C 0.909 175.678 174.700 0.114 0.000 0.989 287 T CA -0.814 61.368 62.100 0.137 0.000 0.995 287 T CB 1.567 70.493 68.868 0.097 0.000 1.077 287 T HN 0.695 nan 8.240 nan 0.000 0.531 288 K N 0.459 120.908 120.400 0.081 0.000 2.097 288 K HA -0.092 4.228 4.320 -0.000 0.000 0.205 288 K C 2.347 178.974 176.600 0.044 0.000 1.050 288 K CA 1.341 57.662 56.287 0.057 0.000 0.938 288 K CB -0.126 32.397 32.500 0.038 0.000 0.718 288 K HN 0.739 nan 8.250 nan 0.000 0.442 289 K N 0.221 120.647 120.400 0.044 0.000 2.057 289 K HA -0.216 4.104 4.320 -0.000 0.000 0.207 289 K C 1.965 178.579 176.600 0.022 0.000 1.049 289 K CA 1.499 57.805 56.287 0.032 0.000 0.931 289 K CB -0.302 32.217 32.500 0.031 0.000 0.714 289 K HN 0.188 nan 8.250 nan 0.000 0.440 290 Q N 0.977 120.795 119.800 0.029 0.000 2.050 290 Q HA -0.106 4.234 4.340 -0.000 0.000 0.202 290 Q C 2.320 178.295 176.000 -0.043 0.000 0.980 290 Q CA 1.830 57.632 55.803 -0.002 0.000 0.840 290 Q CB -0.147 28.604 28.738 0.020 0.000 0.898 290 Q HN 0.191 nan 8.270 nan 0.000 0.424 291 V N 0.614 120.514 119.914 -0.023 0.000 2.407 291 V HA -0.233 3.887 4.120 -0.000 0.000 0.248 291 V C 2.054 178.122 176.094 -0.043 0.000 1.055 291 V CA 1.159 63.430 62.300 -0.049 0.000 1.049 291 V CB -0.389 31.441 31.823 0.010 0.000 0.662 291 V HN 0.284 nan 8.190 nan 0.000 0.455 292 L N -0.374 120.843 121.223 -0.009 0.000 2.072 292 L HA -0.036 4.304 4.340 -0.000 0.000 0.205 292 L C 2.539 179.421 176.870 0.020 0.000 1.079 292 L CA 1.709 56.551 54.840 0.004 0.000 0.752 292 L CB -0.976 41.097 42.059 0.022 0.000 0.906 292 L HN 0.220 nan 8.230 nan 0.000 0.436 293 R N -1.634 118.871 120.500 0.008 0.000 2.081 293 R HA -0.186 4.154 4.340 -0.000 0.000 0.235 293 R C 2.117 178.417 176.300 0.000 0.000 1.131 293 R CA 1.523 57.627 56.100 0.007 0.000 0.960 293 R CB -0.376 29.912 30.300 -0.021 0.000 0.856 293 R HN 0.209 nan 8.270 nan 0.000 0.436 294 M N 1.194 120.763 119.600 -0.051 0.000 2.229 294 M HA -0.139 4.341 4.480 -0.000 0.000 0.264 294 M C 1.837 178.074 176.300 -0.105 0.000 1.063 294 M CA 1.637 56.876 55.300 -0.101 0.000 1.114 294 M CB -0.158 32.333 32.600 -0.183 0.000 1.387 294 M HN 0.068 nan 8.290 nan 0.000 0.420 295 E N -1.416 118.737 120.200 -0.079 0.000 2.072 295 E HA -0.274 4.076 4.350 -0.000 0.000 0.191 295 E C 2.097 178.656 176.600 -0.069 0.000 0.985 295 E CA 1.149 57.487 56.400 -0.103 0.000 0.801 295 E CB -0.323 29.325 29.700 -0.088 0.000 0.750 295 E HN 0.644 nan 8.360 nan 0.000 0.452 296 H N 0.699 119.714 119.070 -0.091 0.000 2.321 296 H HA -0.145 4.411 4.556 -0.000 0.000 0.300 296 H C 2.234 177.533 175.328 -0.049 0.000 1.087 296 H CA 1.586 57.597 56.048 -0.062 0.000 1.319 296 H CB -0.277 29.473 29.762 -0.021 0.000 1.379 296 H HN 0.265 nan 8.280 nan 0.000 0.501 297 L N 0.561 121.894 121.223 0.184 0.000 2.042 297 L HA -0.138 4.202 4.340 -0.000 0.000 0.210 297 L C 2.619 179.603 176.870 0.190 0.000 1.076 297 L CA 1.305 56.246 54.840 0.168 0.000 0.749 297 L CB -0.901 41.242 42.059 0.141 0.000 0.893 297 L HN 0.096 nan 8.230 nan 0.000 0.432 298 V N -0.601 119.348 119.914 0.058 0.000 2.358 298 V HA -0.285 3.835 4.120 -0.000 0.000 0.246 298 V C 2.576 178.616 176.094 -0.091 0.000 1.047 298 V CA 1.860 64.166 62.300 0.010 0.000 1.035 298 V CB -0.544 31.138 31.823 -0.235 0.000 0.658 298 V HN 0.421 nan 8.190 nan 0.000 0.452 299 L N -0.250 120.831 121.223 -0.237 0.000 2.046 299 L HA -0.224 4.116 4.340 -0.000 0.000 0.208 299 L C 2.584 179.303 176.870 -0.252 0.000 1.077 299 L CA 1.965 56.514 54.840 -0.486 0.000 0.747 299 L CB -0.522 41.044 42.059 -0.821 0.000 0.896 299 L HN 0.320 nan 8.230 nan 0.000 0.432 300 K N 0.017 120.381 120.400 -0.060 0.000 1.978 300 K HA -0.186 4.134 4.320 -0.000 0.000 0.214 300 K C 1.952 178.574 176.600 0.037 0.000 1.049 300 K CA 1.802 58.127 56.287 0.063 0.000 0.939 300 K CB -0.197 32.389 32.500 0.144 0.000 0.721 300 K HN 0.014 nan 8.250 nan 0.000 0.441 301 V N 1.391 121.331 119.914 0.044 0.000 2.469 301 V HA -0.216 3.904 4.120 -0.000 0.000 0.251 301 V C 1.929 178.011 176.094 -0.021 0.000 1.064 301 V CA 1.582 63.880 62.300 -0.003 0.000 1.066 301 V CB -0.343 31.458 31.823 -0.036 0.000 0.667 301 V HN 0.346 nan 8.190 nan 0.000 0.461 302 L N 0.355 121.557 121.223 -0.035 0.000 2.607 302 L HA 0.131 4.471 4.340 -0.000 0.000 0.228 302 L C 1.249 178.085 176.870 -0.056 0.000 1.123 302 L CA 0.667 55.459 54.840 -0.079 0.000 0.890 302 L CB -0.600 41.350 42.059 -0.180 0.000 1.103 302 L HN 0.620 nan 8.230 nan 0.000 0.468 303 T N -3.161 111.392 114.554 -0.002 0.000 3.708 303 T HA -0.333 4.017 4.350 -0.000 0.000 0.375 303 T C 0.384 175.202 174.700 0.195 0.000 0.763 303 T CA 0.554 62.715 62.100 0.101 0.000 1.915 303 T CB -2.646 66.262 68.868 0.066 0.000 1.783 303 T HN 0.328 nan 8.240 nan 0.000 0.734 304 F N -0.962 118.932 119.950 -0.094 0.000 3.093 304 F HA -0.168 4.359 4.527 -0.000 0.000 0.283 304 F C 0.701 176.428 175.800 -0.121 0.000 0.848 304 F CA 1.423 59.358 58.000 -0.108 0.000 1.059 304 F CB -1.414 37.547 39.000 -0.066 0.000 1.191 304 F HN 0.564 nan 8.300 nan 0.000 0.514 305 D N 1.726 122.109 120.400 -0.027 0.000 2.563 305 D HA 0.266 4.906 4.640 -0.000 0.000 0.222 305 D C 1.373 177.564 176.300 -0.182 0.000 1.145 305 D CA -0.068 53.900 54.000 -0.053 0.000 1.001 305 D CB 0.138 40.923 40.800 -0.025 0.000 1.049 305 D HN 0.352 nan 8.370 nan 0.000 0.515 306 L N 0.303 121.377 121.223 -0.249 0.000 2.416 306 L HA 0.114 4.454 4.340 -0.000 0.000 0.216 306 L C 1.733 178.270 176.870 -0.555 0.000 1.098 306 L CA 0.207 54.766 54.840 -0.467 0.000 0.840 306 L CB 0.061 41.793 42.059 -0.546 0.000 0.981 306 L HN 0.131 nan 8.230 nan 0.000 0.462 307 A N 1.327 123.912 122.820 -0.392 0.000 2.958 307 A HA 0.489 4.809 4.320 -0.000 0.000 0.247 307 A C 0.885 178.430 177.584 -0.066 0.000 1.679 307 A CA -0.072 51.828 52.037 -0.228 0.000 1.345 307 A CB -0.957 18.122 19.000 0.131 0.000 1.013 307 A HN 0.239 nan 8.150 nan 0.000 0.641 308 A N 1.232 124.010 122.820 -0.070 0.000 2.407 308 A HA 0.591 4.911 4.320 -0.000 0.000 0.248 308 A C -2.501 175.096 177.584 0.023 0.000 1.082 308 A CA -1.209 50.832 52.037 0.007 0.000 0.785 308 A CB -0.059 18.983 19.000 0.070 0.000 1.020 308 A HN 0.391 nan 8.150 nan 0.000 0.489 309 P HA 0.385 nan 4.420 nan 0.000 0.278 309 P C -0.120 177.260 177.300 0.133 0.000 1.238 309 P CA 0.016 63.165 63.100 0.081 0.000 0.794 309 P CB 1.304 33.125 31.700 0.201 0.000 0.955 310 T N -2.195 112.432 114.554 0.122 0.000 2.907 310 T HA 0.303 4.653 4.350 -0.000 0.000 0.290 310 T C 0.961 175.757 174.700 0.161 0.000 1.066 310 T CA -0.686 61.486 62.100 0.120 0.000 1.012 310 T CB 0.521 69.412 68.868 0.038 0.000 1.184 310 T HN -0.055 nan 8.240 nan 0.000 0.522 311 V N 1.329 121.307 119.914 0.107 0.000 2.407 311 V HA -0.133 3.987 4.120 -0.000 0.000 0.248 311 V C 2.786 178.819 176.094 -0.102 0.000 1.055 311 V CA 2.225 64.555 62.300 0.049 0.000 1.049 311 V CB -1.224 30.645 31.823 0.076 0.000 0.662 311 V HN 0.932 nan 8.190 nan 0.000 0.455 312 N N 0.145 118.643 118.700 -0.337 0.000 2.104 312 N HA -0.215 4.525 4.740 -0.000 0.000 0.190 312 N C 1.932 177.289 175.510 -0.256 0.000 1.024 312 N CA 1.734 54.549 53.050 -0.391 0.000 0.853 312 N CB -0.172 37.966 38.487 -0.581 0.000 1.008 312 N HN 0.573 nan 8.380 nan 0.000 0.424 313 Q N -1.488 118.190 119.800 -0.203 0.000 2.119 313 Q HA -0.063 4.277 4.340 -0.000 0.000 0.201 313 Q C 1.648 177.407 176.000 -0.401 0.000 0.972 313 Q CA 1.120 56.764 55.803 -0.266 0.000 0.847 313 Q CB -0.129 28.436 28.738 -0.288 0.000 0.903 313 Q HN 0.423 nan 8.270 nan 0.000 0.433 314 F N 0.370 120.122 119.950 -0.329 0.000 2.206 314 F HA -0.137 4.390 4.527 -0.000 0.000 0.298 314 F C 1.982 177.203 175.800 -0.965 0.000 1.090 314 F CA 0.843 58.505 58.000 -0.563 0.000 1.323 314 F CB -0.140 38.570 39.000 -0.483 0.000 1.028 314 F HN 0.007 nan 8.300 nan 0.000 0.492 315 L N -0.775 120.102 121.223 -0.576 0.000 2.083 315 L HA -0.220 4.120 4.340 -0.000 0.000 0.209 315 L C 2.402 178.700 176.870 -0.953 0.000 1.083 315 L CA 1.386 55.773 54.840 -0.755 0.000 0.752 315 L CB -0.922 40.776 42.059 -0.602 0.000 0.899 315 L HN 0.128 nan 8.230 nan 0.000 0.433 316 T N -0.914 113.292 114.554 -0.579 0.000 2.699 316 T HA -0.223 4.127 4.350 -0.000 0.000 0.268 316 T C 1.898 176.501 174.700 -0.161 0.000 1.036 316 T CA 1.273 63.194 62.100 -0.299 0.000 1.147 316 T CB -0.095 68.672 68.868 -0.168 0.000 0.862 316 T HN 0.352 nan 8.240 nan 0.000 0.446 317 Q N -0.087 119.614 119.800 -0.165 0.000 2.079 317 Q HA -0.079 4.261 4.340 -0.000 0.000 0.200 317 Q C 2.203 178.387 176.000 0.306 0.000 0.974 317 Q CA 1.284 57.151 55.803 0.106 0.000 0.840 317 Q CB -0.498 28.365 28.738 0.209 0.000 0.898 317 Q HN 0.595 nan 8.270 nan 0.000 0.430 318 Y N -0.111 120.124 120.300 -0.107 0.000 2.181 318 Y HA -0.144 4.406 4.550 -0.000 0.000 0.288 318 Y C 2.232 178.012 175.900 -0.201 0.000 1.146 318 Y CA 0.016 57.919 58.100 -0.329 0.000 1.164 318 Y CB -0.972 37.148 38.460 -0.568 0.000 0.982 318 Y HN 0.027 nan 8.280 nan 0.000 0.515 319 F N -0.061 119.921 119.950 0.053 0.000 2.192 319 F HA -0.201 4.326 4.527 -0.000 0.000 0.301 319 F C 2.149 178.044 175.800 0.159 0.000 1.079 319 F CA 0.574 58.660 58.000 0.143 0.000 1.303 319 F CB -1.483 37.617 39.000 0.167 0.000 1.024 319 F HN 0.037 nan 8.300 nan 0.000 0.494 320 L N -0.964 120.480 121.223 0.368 0.000 2.642 320 L HA -0.184 4.156 4.340 -0.000 0.000 0.236 320 L C 0.661 177.598 176.870 0.111 0.000 1.169 320 L CA 0.932 55.920 54.840 0.246 0.000 0.851 320 L CB -0.769 41.452 42.059 0.270 0.000 0.968 320 L HN 0.166 nan 8.230 nan 0.000 0.453 321 H N -1.623 117.507 119.070 0.101 0.000 2.467 321 H HA 0.252 4.808 4.556 -0.000 0.000 0.275 321 H C -0.022 175.372 175.328 0.110 0.000 1.131 321 H CA -0.290 55.779 56.048 0.035 0.000 0.989 321 H CB 0.193 29.894 29.762 -0.102 0.000 1.696 321 H HN 0.196 nan 8.280 nan 0.000 0.574 322 Q N 1.399 121.349 119.800 0.250 0.000 2.274 322 Q HA 0.211 4.551 4.340 -0.000 0.000 0.256 322 Q C -0.459 175.625 176.000 0.139 0.000 0.927 322 Q CA -0.466 55.496 55.803 0.265 0.000 0.939 322 Q CB 0.799 29.697 28.738 0.266 0.000 1.201 322 Q HN 0.199 nan 8.270 nan 0.000 0.426 323 Q N 5.265 125.137 119.800 0.120 0.000 2.891 323 Q HA 0.366 4.706 4.340 -0.000 0.000 0.242 323 Q C -2.574 173.456 176.000 0.051 0.000 0.959 323 Q CA -1.492 54.351 55.803 0.066 0.000 0.707 323 Q CB 1.281 30.051 28.738 0.053 0.000 1.283 323 Q HN 0.616 nan 8.270 nan 0.000 0.480 324 P HA 0.622 nan 4.420 nan 0.000 0.293 324 P C -0.977 176.346 177.300 0.039 0.000 1.305 324 P CA -0.648 62.473 63.100 0.035 0.000 0.874 324 P CB 0.765 32.474 31.700 0.015 0.000 1.288 325 A N 1.149 123.987 122.820 0.031 0.000 2.483 325 A HA 0.302 4.622 4.320 -0.000 0.000 0.238 325 A C 0.322 177.890 177.584 -0.026 0.000 1.070 325 A CA 0.156 52.200 52.037 0.013 0.000 0.770 325 A CB -0.654 18.348 19.000 0.004 0.000 1.008 325 A HN 0.657 nan 8.150 nan 0.000 0.497 326 N N 0.672 119.336 118.700 -0.060 0.000 2.478 326 N HA 0.124 4.864 4.740 -0.000 0.000 0.291 326 N C 0.313 175.741 175.510 -0.138 0.000 1.090 326 N CA -0.064 52.931 53.050 -0.090 0.000 0.911 326 N CB 1.508 39.951 38.487 -0.073 0.000 1.546 326 N HN 0.743 nan 8.380 nan 0.000 0.500 327 C N 2.976 122.177 119.300 -0.164 0.000 2.481 327 C HA 0.252 4.712 4.460 -0.000 0.000 0.275 327 C C 1.862 176.728 174.990 -0.206 0.000 1.419 327 C CA 0.147 59.064 59.018 -0.168 0.000 1.773 327 C CB -0.582 27.052 27.740 -0.178 0.000 1.862 327 C HN 0.672 nan 8.230 nan 0.000 0.530 328 K N 0.826 121.078 120.400 -0.247 0.000 2.186 328 K HA 0.070 4.390 4.320 -0.000 0.000 0.202 328 K C 2.093 178.683 176.600 -0.017 0.000 1.052 328 K CA 0.857 57.066 56.287 -0.131 0.000 0.965 328 K CB 0.042 32.460 32.500 -0.137 0.000 0.746 328 K HN 0.447 nan 8.250 nan 0.000 0.457 329 V N 1.963 121.843 119.914 -0.057 0.000 2.323 329 V HA -0.213 3.907 4.120 -0.000 0.000 0.244 329 V C 1.883 177.984 176.094 0.011 0.000 1.041 329 V CA 1.714 63.991 62.300 -0.039 0.000 1.025 329 V CB -0.293 31.478 31.823 -0.087 0.000 0.656 329 V HN 0.328 nan 8.190 nan 0.000 0.451 330 E N 0.025 120.151 120.200 -0.123 0.000 2.051 330 E HA -0.190 4.160 4.350 -0.000 0.000 0.192 330 E C 2.420 179.146 176.600 0.210 0.000 0.991 330 E CA 1.641 57.898 56.400 -0.238 0.000 0.799 330 E CB -0.300 28.998 29.700 -0.669 0.000 0.748 330 E HN 0.469 nan 8.360 nan 0.000 0.449 331 S N 1.210 117.054 115.700 0.240 0.000 2.353 331 S HA -0.165 4.305 4.470 -0.000 0.000 0.222 331 S C 1.987 176.784 174.600 0.328 0.000 1.035 331 S CA 0.982 59.433 58.200 0.418 0.000 1.025 331 S CB -0.313 63.203 63.200 0.527 0.000 0.902 331 S HN 0.138 nan 8.310 nan 0.000 0.440 332 L N 1.696 123.047 121.223 0.214 0.000 2.079 332 L HA -0.042 4.298 4.340 -0.000 0.000 0.210 332 L C 2.280 179.224 176.870 0.125 0.000 1.081 332 L CA 1.855 56.779 54.840 0.141 0.000 0.752 332 L CB -0.873 41.239 42.059 0.088 0.000 0.896 332 L HN 0.265 nan 8.230 nan 0.000 0.433 333 A N -1.030 121.912 122.820 0.204 0.000 1.933 333 A HA -0.216 4.104 4.320 -0.000 0.000 0.218 333 A C 2.292 179.991 177.584 0.192 0.000 1.175 333 A CA 2.022 54.211 52.037 0.253 0.000 0.628 333 A CB -0.515 18.811 19.000 0.543 0.000 0.814 333 A HN 0.524 nan 8.150 nan 0.000 0.444 334 M N -2.105 117.646 119.600 0.252 0.000 2.200 334 M HA -0.015 4.465 4.480 -0.000 0.000 0.265 334 M C 2.009 178.238 176.300 -0.119 0.000 1.066 334 M CA 1.359 56.763 55.300 0.174 0.000 1.127 334 M CB -0.300 32.514 32.600 0.358 0.000 1.379 334 M HN 0.561 nan 8.290 nan 0.000 0.420 335 F N 1.476 121.091 119.950 -0.558 0.000 2.046 335 F HA -0.237 4.290 4.527 -0.000 0.000 0.297 335 F C 1.758 177.237 175.800 -0.536 0.000 1.123 335 F CA 1.757 59.154 58.000 -1.006 0.000 1.199 335 F CB -0.666 37.858 39.000 -0.793 0.000 0.972 335 F HN -0.027 nan 8.300 nan 0.000 0.474 336 L N 0.197 121.114 121.223 -0.509 0.000 1.970 336 L HA -0.180 4.160 4.340 -0.000 0.000 0.212 336 L C 2.880 179.496 176.870 -0.423 0.000 1.071 336 L CA 1.610 56.115 54.840 -0.559 0.000 0.751 336 L CB -1.844 39.993 42.059 -0.370 0.000 0.889 336 L HN 0.355 nan 8.230 nan 0.000 0.432 337 G N -0.738 107.922 108.800 -0.234 0.000 2.475 337 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.220 337 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.220 337 G C 1.503 176.300 174.900 -0.172 0.000 1.125 337 G CA 1.055 46.066 45.100 -0.148 0.000 0.755 337 G HN 0.442 nan 8.290 nan 0.000 0.565 338 E N -0.362 119.708 120.200 -0.216 0.000 2.107 338 E HA 0.067 4.417 4.350 -0.000 0.000 0.191 338 E C 2.550 178.937 176.600 -0.355 0.000 0.982 338 E CA 0.117 56.370 56.400 -0.245 0.000 0.809 338 E CB -0.145 29.451 29.700 -0.174 0.000 0.756 338 E HN 0.405 nan 8.360 nan 0.000 0.459 339 L N 0.809 121.733 121.223 -0.499 0.000 2.187 339 L HA -0.176 4.164 4.340 -0.000 0.000 0.213 339 L C 2.589 179.204 176.870 -0.424 0.000 1.100 339 L CA 1.344 55.888 54.840 -0.493 0.000 0.765 339 L CB -0.531 41.153 42.059 -0.626 0.000 0.904 339 L HN 0.257 nan 8.230 nan 0.000 0.437 340 S N -0.223 115.148 115.700 -0.549 0.000 2.447 340 S HA -0.090 4.380 4.470 -0.000 0.000 0.233 340 S C 1.834 176.227 174.600 -0.345 0.000 1.006 340 S CA 0.531 58.254 58.200 -0.795 0.000 0.957 340 S CB -0.362 62.191 63.200 -1.079 0.000 0.773 340 S HN 0.427 nan 8.310 nan 0.000 0.507 341 L N 0.572 121.636 121.223 -0.264 0.000 2.291 341 L HA 0.034 4.374 4.340 -0.000 0.000 0.214 341 L C 2.345 179.171 176.870 -0.073 0.000 1.120 341 L CA 0.549 55.290 54.840 -0.165 0.000 0.799 341 L CB -0.523 41.389 42.059 -0.246 0.000 0.925 341 L HN 0.330 nan 8.230 nan 0.000 0.446 342 I N -0.386 120.133 120.570 -0.086 0.000 2.233 342 I HA -0.130 4.040 4.170 -0.000 0.000 0.243 342 I C 0.430 176.591 176.117 0.074 0.000 1.093 342 I CA 1.186 62.471 61.300 -0.025 0.000 1.380 342 I CB -0.545 37.377 38.000 -0.129 0.000 1.067 342 I HN 0.200 nan 8.210 nan 0.000 0.413 343 D N 1.830 122.311 120.400 0.134 0.000 2.467 343 D HA 0.325 4.965 4.640 -0.000 0.000 0.220 343 D C 1.127 177.551 176.300 0.207 0.000 1.103 343 D CA 0.009 54.130 54.000 0.201 0.000 0.886 343 D CB 1.730 42.689 40.800 0.264 0.000 1.025 343 D HN 0.057 nan 8.370 nan 0.000 0.514 344 A N 2.758 125.647 122.820 0.114 0.000 2.070 344 A HA -0.200 4.120 4.320 -0.000 0.000 0.220 344 A C 1.525 179.118 177.584 0.015 0.000 1.159 344 A CA 0.983 53.063 52.037 0.071 0.000 0.656 344 A CB -0.118 18.886 19.000 0.008 0.000 0.800 344 A HN 0.351 nan 8.150 nan 0.000 0.453 345 D N 0.181 120.588 120.400 0.013 0.000 2.973 345 D HA -0.235 4.405 4.640 -0.000 0.000 0.203 345 D C -0.394 175.846 176.300 -0.099 0.000 1.096 345 D CA 2.658 56.639 54.000 -0.031 0.000 0.876 345 D CB -0.989 39.819 40.800 0.012 0.000 0.979 345 D HN 0.517 nan 8.370 nan 0.000 0.495 346 P HA 0.109 nan 4.420 nan 0.000 0.255 346 P C 1.001 178.166 177.300 -0.226 0.000 1.136 346 P CA 0.385 63.319 63.100 -0.276 0.000 0.951 346 P CB 0.231 31.669 31.700 -0.437 0.000 1.160 347 Y N 0.297 120.685 120.300 0.147 0.000 2.333 347 Y HA -0.059 4.491 4.550 -0.000 0.000 0.290 347 Y C 2.169 178.144 175.900 0.125 0.000 1.144 347 Y CA 0.470 58.701 58.100 0.218 0.000 1.228 347 Y CB -1.401 37.125 38.460 0.111 0.000 0.985 347 Y HN -0.158 nan 8.280 nan 0.000 0.542 348 L N 1.008 122.314 121.223 0.137 0.000 2.551 348 L HA -0.158 4.182 4.340 -0.000 0.000 0.230 348 L C 1.782 178.652 176.870 -0.000 0.000 1.163 348 L CA 1.502 56.388 54.840 0.077 0.000 0.826 348 L CB -0.712 41.365 42.059 0.029 0.000 0.943 348 L HN 0.299 nan 8.230 nan 0.000 0.452 349 K N -2.496 117.841 120.400 -0.105 0.000 2.576 349 K HA 0.106 4.426 4.320 -0.000 0.000 0.209 349 K C -0.990 175.328 176.600 -0.469 0.000 1.049 349 K CA -0.316 55.803 56.287 -0.280 0.000 1.140 349 K CB 0.150 32.421 32.500 -0.382 0.000 0.871 349 K HN 0.033 nan 8.250 nan 0.000 0.479 350 Y N 0.479 120.779 120.300 -0.000 0.000 2.477 350 Y HA 0.369 4.919 4.550 -0.000 0.000 0.347 350 Y C -0.146 175.738 175.900 -0.027 0.000 0.981 350 Y CA -1.065 57.024 58.100 -0.018 0.000 1.033 350 Y CB 1.753 40.228 38.460 0.025 0.000 1.245 350 Y HN -0.104 nan 8.280 nan 0.000 0.455 351 L N 4.850 126.125 121.223 0.086 0.000 2.436 351 L HA 0.232 4.572 4.340 -0.000 0.000 0.265 351 L C -1.485 175.344 176.870 -0.069 0.000 1.168 351 L CA -1.590 53.244 54.840 -0.010 0.000 0.815 351 L CB 1.000 43.028 42.059 -0.051 0.000 1.109 351 L HN 0.456 nan 8.230 nan 0.000 0.462 352 P HA -0.204 nan 4.420 nan 0.000 0.216 352 P C 1.493 178.576 177.300 -0.363 0.000 1.154 352 P CA 1.557 64.559 63.100 -0.163 0.000 0.865 352 P CB 0.137 31.784 31.700 -0.088 0.000 0.789 353 S N -1.668 113.579 115.700 -0.754 0.000 2.419 353 S HA -0.096 4.374 4.470 -0.000 0.000 0.233 353 S C 1.910 176.520 174.600 0.017 0.000 1.016 353 S CA 1.267 59.087 58.200 -0.635 0.000 0.974 353 S CB -1.482 61.375 63.200 -0.571 0.000 0.786 353 S HN -0.007 nan 8.310 nan 0.000 0.492 354 V N 1.337 121.177 119.914 -0.122 0.000 2.725 354 V HA 0.147 4.267 4.120 -0.000 0.000 0.247 354 V C 2.204 178.194 176.094 -0.174 0.000 1.058 354 V CA 0.795 62.950 62.300 -0.241 0.000 1.080 354 V CB -0.517 31.116 31.823 -0.317 0.000 0.713 354 V HN 0.432 nan 8.190 nan 0.000 0.465 355 I N 0.798 121.300 120.570 -0.114 0.000 2.315 355 I HA -0.171 3.999 4.170 -0.000 0.000 0.248 355 I C 2.648 178.730 176.117 -0.058 0.000 1.117 355 I CA 1.381 62.608 61.300 -0.122 0.000 1.404 355 I CB -0.467 37.476 38.000 -0.096 0.000 1.071 355 I HN 0.274 nan 8.210 nan 0.000 0.419 356 A N 0.867 123.694 122.820 0.011 0.000 1.933 356 A HA -0.112 4.208 4.320 -0.000 0.000 0.218 356 A C 2.420 180.220 177.584 0.359 0.000 1.175 356 A CA 1.880 53.988 52.037 0.118 0.000 0.628 356 A CB -1.337 17.668 19.000 0.008 0.000 0.814 356 A HN 0.453 nan 8.150 nan 0.000 0.444 357 G N -0.664 108.332 108.800 0.327 0.000 2.402 357 G HA2 0.068 4.028 3.960 -0.000 0.000 0.216 357 G HA3 0.068 4.028 3.960 -0.000 0.000 0.216 357 G C 1.733 176.522 174.900 -0.186 0.000 1.162 357 G CA 1.282 46.377 45.100 -0.008 0.000 0.777 357 G HN 0.760 nan 8.290 nan 0.000 0.539 358 A N 1.144 123.863 122.820 -0.168 0.000 1.930 358 A HA 0.322 4.642 4.320 -0.000 0.000 0.217 358 A C 2.790 180.386 177.584 0.020 0.000 1.175 358 A CA 2.116 54.078 52.037 -0.125 0.000 0.627 358 A CB -0.717 18.177 19.000 -0.178 0.000 0.815 358 A HN 0.717 nan 8.150 nan 0.000 0.443 359 A N -1.210 121.637 122.820 0.045 0.000 1.902 359 A HA -0.035 4.285 4.320 -0.000 0.000 0.217 359 A C 2.044 179.763 177.584 0.224 0.000 1.181 359 A CA 1.598 53.680 52.037 0.074 0.000 0.623 359 A CB -0.695 18.327 19.000 0.036 0.000 0.818 359 A HN 0.627 nan 8.150 nan 0.000 0.443 360 F N 0.074 120.174 119.950 0.250 0.000 2.113 360 F HA -0.154 4.373 4.527 -0.000 0.000 0.297 360 F C 2.249 178.280 175.800 0.385 0.000 1.103 360 F CA 2.240 60.487 58.000 0.411 0.000 1.248 360 F CB -0.530 38.865 39.000 0.659 0.000 0.999 360 F HN 0.512 nan 8.300 nan 0.000 0.475 361 H N -0.558 118.685 119.070 0.288 0.000 2.389 361 H HA -0.122 4.434 4.556 -0.000 0.000 0.299 361 H C 2.034 177.414 175.328 0.086 0.000 1.081 361 H CA 2.015 58.170 56.048 0.178 0.000 1.345 361 H CB -0.428 29.406 29.762 0.120 0.000 1.393 361 H HN 0.293 nan 8.280 nan 0.000 0.520 362 L N 0.522 121.739 121.223 -0.011 0.000 2.017 362 L HA 0.003 4.343 4.340 -0.000 0.000 0.208 362 L C 2.498 179.363 176.870 -0.007 0.000 1.073 362 L CA 2.018 56.845 54.840 -0.022 0.000 0.745 362 L CB -1.472 40.621 42.059 0.056 0.000 0.894 362 L HN 0.428 nan 8.230 nan 0.000 0.432 363 A N -0.782 122.025 122.820 -0.023 0.000 1.877 363 A HA -0.203 4.117 4.320 -0.000 0.000 0.216 363 A C 2.244 179.785 177.584 -0.072 0.000 1.186 363 A CA 1.901 53.927 52.037 -0.020 0.000 0.620 363 A CB -1.061 17.951 19.000 0.020 0.000 0.822 363 A HN 0.469 nan 8.150 nan 0.000 0.443 364 L N -1.527 119.585 121.223 -0.185 0.000 1.970 364 L HA -0.190 4.150 4.340 -0.000 0.000 0.212 364 L C 2.336 179.130 176.870 -0.126 0.000 1.071 364 L CA 2.622 57.328 54.840 -0.223 0.000 0.751 364 L CB -1.044 40.776 42.059 -0.399 0.000 0.889 364 L HN 0.510 nan 8.230 nan 0.000 0.432 365 Y N -0.208 119.911 120.300 -0.303 0.000 2.403 365 Y HA -0.213 4.337 4.550 -0.000 0.000 0.291 365 Y C 2.213 178.041 175.900 -0.121 0.000 1.143 365 Y CA 2.105 60.051 58.100 -0.257 0.000 1.257 365 Y CB -0.388 37.789 38.460 -0.473 0.000 0.984 365 Y HN 0.280 nan 8.280 nan 0.000 0.550 366 T N -1.234 113.300 114.554 -0.034 0.000 2.894 366 T HA -0.078 4.272 4.350 -0.000 0.000 0.258 366 T C 1.954 176.614 174.700 -0.066 0.000 1.043 366 T CA 1.339 63.433 62.100 -0.010 0.000 1.141 366 T CB -0.432 68.538 68.868 0.170 0.000 0.873 366 T HN 0.140 nan 8.240 nan 0.000 0.449 367 V N 1.953 121.830 119.914 -0.061 0.000 2.331 367 V HA -0.041 4.079 4.120 -0.000 0.000 0.242 367 V C 2.644 178.684 176.094 -0.091 0.000 1.034 367 V CA 1.972 64.235 62.300 -0.061 0.000 1.027 367 V CB -0.441 31.352 31.823 -0.049 0.000 0.667 367 V HN 0.665 nan 8.190 nan 0.000 0.457 368 T N -3.210 111.279 114.554 -0.108 0.000 3.085 368 T HA 0.351 4.701 4.350 -0.000 0.000 0.264 368 T C 1.495 176.118 174.700 -0.128 0.000 1.019 368 T CA 0.804 62.845 62.100 -0.098 0.000 0.910 368 T CB 0.647 69.475 68.868 -0.067 0.000 1.059 368 T HN 0.829 nan 8.240 nan 0.000 0.542 369 G N 1.464 110.122 108.800 -0.237 0.000 2.238 369 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.270 369 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.270 369 G C 0.123 174.947 174.900 -0.126 0.000 0.977 369 G CA 0.792 45.675 45.100 -0.361 0.000 0.639 369 G HN 0.696 nan 8.290 nan 0.000 0.544 370 Q N 0.208 119.993 119.800 -0.026 0.000 2.500 370 Q HA 0.591 4.931 4.340 -0.000 0.000 0.215 370 Q C 0.354 176.477 176.000 0.205 0.000 1.062 370 Q CA 0.541 56.396 55.803 0.087 0.000 0.996 370 Q CB 0.674 29.445 28.738 0.055 0.000 1.239 370 Q HN 0.416 nan 8.270 nan 0.000 0.578 371 S N -1.050 114.817 115.700 0.278 0.000 2.709 371 S HA 0.302 4.772 4.470 -0.000 0.000 0.302 371 S C -1.306 173.613 174.600 0.531 0.000 1.127 371 S CA -0.933 57.560 58.200 0.489 0.000 0.905 371 S CB 0.664 64.155 63.200 0.485 0.000 1.151 371 S HN 0.631 nan 8.310 nan 0.000 0.510 372 W N 4.997 126.576 121.300 0.464 0.000 2.520 372 W HA 0.060 4.720 4.660 -0.000 0.000 0.337 372 W C -2.506 174.114 176.519 0.168 0.000 1.406 372 W CA -0.806 56.699 57.345 0.267 0.000 1.318 372 W CB 0.171 29.672 29.460 0.069 0.000 1.338 372 W HN 0.355 nan 8.180 nan 0.000 0.570 373 P HA -0.045 nan 4.420 nan 0.000 0.274 373 P C 0.154 177.279 177.300 -0.292 0.000 1.231 373 P CA 0.281 63.296 63.100 -0.141 0.000 0.790 373 P CB 1.168 32.820 31.700 -0.080 0.000 0.951 374 E N 1.856 121.976 120.200 -0.132 0.000 2.204 374 E HA -0.160 4.190 4.350 -0.000 0.000 0.194 374 E C 1.662 178.169 176.600 -0.155 0.000 0.989 374 E CA 1.891 58.221 56.400 -0.117 0.000 0.824 374 E CB -0.663 29.011 29.700 -0.044 0.000 0.756 374 E HN 0.433 nan 8.360 nan 0.000 0.477 375 S N 0.154 115.771 115.700 -0.139 0.000 2.368 375 S HA -0.150 4.320 4.470 -0.000 0.000 0.225 375 S C 2.074 176.522 174.600 -0.253 0.000 1.030 375 S CA 1.187 59.335 58.200 -0.087 0.000 0.999 375 S CB -0.541 62.711 63.200 0.086 0.000 0.844 375 S HN 0.311 nan 8.310 nan 0.000 0.459 376 L N 0.528 121.437 121.223 -0.524 0.000 2.156 376 L HA 0.098 4.438 4.340 -0.000 0.000 0.208 376 L C 2.399 178.899 176.870 -0.617 0.000 1.095 376 L CA 0.795 55.100 54.840 -0.891 0.000 0.770 376 L CB -0.487 40.650 42.059 -1.536 0.000 0.914 376 L HN 0.286 nan 8.230 nan 0.000 0.439 377 I N -0.584 119.711 120.570 -0.458 0.000 2.286 377 I HA -0.277 3.893 4.170 -0.000 0.000 0.248 377 I C 2.666 178.731 176.117 -0.088 0.000 1.115 377 I CA 1.274 62.518 61.300 -0.093 0.000 1.392 377 I CB -0.284 37.699 38.000 -0.028 0.000 1.065 377 I HN 0.158 nan 8.210 nan 0.000 0.418 378 R N 0.620 121.034 120.500 -0.142 0.000 2.090 378 R HA -0.153 4.187 4.340 -0.000 0.000 0.228 378 R C 2.317 178.528 176.300 -0.148 0.000 1.110 378 R CA 1.162 57.196 56.100 -0.110 0.000 0.973 378 R CB -0.283 29.963 30.300 -0.090 0.000 0.869 378 R HN 0.308 nan 8.270 nan 0.000 0.440 379 K N 0.700 120.953 120.400 -0.245 0.000 2.026 379 K HA -0.117 4.203 4.320 -0.000 0.000 0.208 379 K C 1.748 178.158 176.600 -0.316 0.000 1.048 379 K CA 2.006 58.097 56.287 -0.325 0.000 0.929 379 K CB 0.053 32.238 32.500 -0.524 0.000 0.713 379 K HN 0.236 nan 8.250 nan 0.000 0.439 380 T N -4.425 109.974 114.554 -0.259 0.000 3.001 380 T HA 0.269 4.619 4.350 -0.000 0.000 0.251 380 T C 1.347 175.866 174.700 -0.302 0.000 1.040 380 T CA 0.390 62.372 62.100 -0.198 0.000 0.985 380 T CB 0.636 69.381 68.868 -0.205 0.000 1.011 380 T HN 0.413 nan 8.240 nan 0.000 0.509 381 G N 0.850 109.569 108.800 -0.136 0.000 2.179 381 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.260 381 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.260 381 G C -0.224 174.745 174.900 0.115 0.000 0.977 381 G CA 0.140 45.218 45.100 -0.035 0.000 0.641 381 G HN 0.576 nan 8.290 nan 0.000 0.533 382 Y N 1.869 122.274 120.300 0.175 0.000 2.304 382 Y HA 0.589 5.139 4.550 -0.000 0.000 0.328 382 Y C 1.179 177.237 175.900 0.262 0.000 1.123 382 Y CA -0.698 57.496 58.100 0.157 0.000 1.218 382 Y CB 1.164 39.687 38.460 0.104 0.000 1.207 382 Y HN 0.351 nan 8.280 nan 0.000 0.495 383 T N -0.655 114.069 114.554 0.282 0.000 2.942 383 T HA 0.345 4.695 4.350 -0.000 0.000 0.289 383 T C 0.745 175.469 174.700 0.040 0.000 1.044 383 T CA -0.867 61.366 62.100 0.222 0.000 1.023 383 T CB 1.393 70.337 68.868 0.126 0.000 1.123 383 T HN 0.391 nan 8.240 nan 0.000 0.512 384 L N 0.731 121.972 121.223 0.029 0.000 2.043 384 L HA -0.004 4.336 4.340 -0.000 0.000 0.212 384 L C 2.596 179.366 176.870 -0.166 0.000 1.075 384 L CA 2.044 56.783 54.840 -0.168 0.000 0.752 384 L CB -1.040 40.928 42.059 -0.152 0.000 0.891 384 L HN 0.963 nan 8.230 nan 0.000 0.432 385 E N -1.329 118.822 120.200 -0.082 0.000 2.204 385 E HA -0.129 4.221 4.350 -0.000 0.000 0.194 385 E C 2.138 178.690 176.600 -0.081 0.000 0.989 385 E CA 1.149 57.505 56.400 -0.074 0.000 0.824 385 E CB -0.004 29.675 29.700 -0.036 0.000 0.756 385 E HN 0.507 nan 8.360 nan 0.000 0.477 386 S N 0.054 115.708 115.700 -0.077 0.000 2.356 386 S HA -0.107 4.363 4.470 -0.000 0.000 0.223 386 S C 1.814 176.303 174.600 -0.184 0.000 1.032 386 S CA 1.119 59.264 58.200 -0.092 0.000 1.005 386 S CB -0.253 62.923 63.200 -0.039 0.000 0.867 386 S HN 0.290 nan 8.310 nan 0.000 0.449 387 L N 1.365 122.427 121.223 -0.268 0.000 2.376 387 L HA 0.022 4.362 4.340 -0.000 0.000 0.219 387 L C 2.319 179.046 176.870 -0.238 0.000 1.133 387 L CA 0.616 55.255 54.840 -0.335 0.000 0.816 387 L CB -0.476 41.288 42.059 -0.492 0.000 0.933 387 L HN 0.258 nan 8.230 nan 0.000 0.449 388 K N 0.840 121.129 120.400 -0.184 0.000 2.090 388 K HA -0.247 4.073 4.320 -0.000 0.000 0.218 388 K C -0.491 176.055 176.600 -0.089 0.000 1.055 388 K CA 2.363 58.572 56.287 -0.130 0.000 0.941 388 K CB -0.863 31.580 32.500 -0.096 0.000 0.722 388 K HN 0.191 nan 8.250 nan 0.000 0.458 389 P HA -0.153 nan 4.420 nan 0.000 0.215 389 P C 1.524 178.806 177.300 -0.030 0.000 1.157 389 P CA 1.166 64.276 63.100 0.015 0.000 0.868 389 P CB -0.097 31.659 31.700 0.094 0.000 0.788 390 C N -1.205 117.986 119.300 -0.182 0.000 2.429 390 C HA -0.076 4.384 4.460 -0.000 0.000 0.277 390 C C 2.501 177.316 174.990 -0.291 0.000 1.262 390 C CA 0.527 59.186 59.018 -0.598 0.000 1.733 390 C CB -2.005 25.289 27.740 -0.743 0.000 2.010 390 C HN 0.074 nan 8.230 nan 0.000 0.483 391 L N 0.852 121.964 121.223 -0.186 0.000 2.046 391 L HA -0.097 4.243 4.340 -0.000 0.000 0.208 391 L C 2.480 179.349 176.870 -0.002 0.000 1.077 391 L CA 2.036 56.823 54.840 -0.088 0.000 0.747 391 L CB -0.788 41.207 42.059 -0.106 0.000 0.896 391 L HN 0.301 nan 8.230 nan 0.000 0.432 392 M N -1.495 118.097 119.600 -0.013 0.000 2.132 392 M HA -0.175 4.305 4.480 -0.000 0.000 0.263 392 M C 1.886 178.225 176.300 0.065 0.000 1.065 392 M CA 1.335 56.662 55.300 0.046 0.000 1.122 392 M CB -1.245 31.368 32.600 0.022 0.000 1.365 392 M HN 0.201 nan 8.290 nan 0.000 0.411 393 D N 0.531 120.939 120.400 0.014 0.000 2.117 393 D HA -0.095 4.545 4.640 -0.000 0.000 0.198 393 D C 2.081 178.443 176.300 0.105 0.000 0.982 393 D CA 0.905 54.910 54.000 0.008 0.000 0.828 393 D CB -0.108 40.636 40.800 -0.093 0.000 0.967 393 D HN 0.146 nan 8.370 nan 0.000 0.464 394 L N 0.671 121.974 121.223 0.133 0.000 2.056 394 L HA -0.125 4.215 4.340 -0.000 0.000 0.207 394 L C 2.200 179.185 176.870 0.193 0.000 1.078 394 L CA 1.690 56.628 54.840 0.164 0.000 0.749 394 L CB -0.828 41.259 42.059 0.046 0.000 0.901 394 L HN 0.222 nan 8.230 nan 0.000 0.433 395 H N -1.515 117.613 119.070 0.098 0.000 2.421 395 H HA -0.145 4.411 4.556 -0.000 0.000 0.298 395 H C 1.908 177.315 175.328 0.132 0.000 1.087 395 H CA 1.340 57.476 56.048 0.147 0.000 1.330 395 H CB 0.519 30.340 29.762 0.098 0.000 1.388 395 H HN 0.408 nan 8.280 nan 0.000 0.526 396 Q N -0.076 119.742 119.800 0.031 0.000 2.046 396 Q HA -0.089 4.251 4.340 -0.000 0.000 0.200 396 Q C 2.328 178.341 176.000 0.021 0.000 0.975 396 Q CA 1.570 57.356 55.803 -0.029 0.000 0.836 396 Q CB -0.441 28.304 28.738 0.011 0.000 0.896 396 Q HN 0.480 nan 8.270 nan 0.000 0.428 397 T N 1.064 115.676 114.554 0.097 0.000 2.652 397 T HA -0.194 4.156 4.350 -0.000 0.000 0.267 397 T C 1.592 176.368 174.700 0.125 0.000 1.039 397 T CA 1.516 63.690 62.100 0.124 0.000 1.153 397 T CB -0.518 68.442 68.868 0.154 0.000 0.863 397 T HN 0.258 nan 8.240 nan 0.000 0.428 398 Y N 1.821 122.097 120.300 -0.039 0.000 2.070 398 Y HA -0.105 4.445 4.550 -0.000 0.000 0.280 398 Y C 2.193 178.088 175.900 -0.008 0.000 1.148 398 Y CA 0.880 58.967 58.100 -0.022 0.000 1.125 398 Y CB -1.066 37.411 38.460 0.028 0.000 0.975 398 Y HN 0.156 nan 8.280 nan 0.000 0.492 399 L N 0.007 121.159 121.223 -0.118 0.000 2.043 399 L HA -0.285 4.055 4.340 -0.000 0.000 0.212 399 L C 2.250 179.066 176.870 -0.091 0.000 1.075 399 L CA 2.067 56.763 54.840 -0.241 0.000 0.752 399 L CB -0.428 41.438 42.059 -0.321 0.000 0.891 399 L HN 0.174 nan 8.230 nan 0.000 0.432 400 K N -0.583 119.810 120.400 -0.012 0.000 2.426 400 K HA 0.128 4.448 4.320 -0.000 0.000 0.193 400 K C 2.091 178.748 176.600 0.095 0.000 1.028 400 K CA 0.561 56.868 56.287 0.035 0.000 1.047 400 K CB -0.012 32.514 32.500 0.044 0.000 0.821 400 K HN 0.203 nan 8.250 nan 0.000 0.513 401 A N 2.887 125.784 122.820 0.127 0.000 1.954 401 A HA -0.173 4.147 4.320 -0.000 0.000 0.222 401 A C -0.512 177.173 177.584 0.169 0.000 1.199 401 A CA 1.640 53.776 52.037 0.166 0.000 0.657 401 A CB -1.484 17.654 19.000 0.231 0.000 0.823 401 A HN 0.186 nan 8.150 nan 0.000 0.463 402 P HA -0.061 nan 4.420 nan 0.000 0.226 402 P C 1.058 178.417 177.300 0.098 0.000 1.153 402 P CA 0.905 64.072 63.100 0.110 0.000 0.777 402 P CB 0.152 31.896 31.700 0.074 0.000 0.794 403 Q N -2.160 117.698 119.800 0.097 0.000 2.219 403 Q HA 0.071 4.411 4.340 -0.000 0.000 0.209 403 Q C -0.012 176.039 176.000 0.086 0.000 0.854 403 Q CA -0.106 55.740 55.803 0.072 0.000 0.960 403 Q CB -0.385 28.375 28.738 0.037 0.000 1.116 403 Q HN 0.447 nan 8.270 nan 0.000 0.500 404 H N -0.557 118.537 119.070 0.041 0.000 2.652 404 H HA 0.265 4.821 4.556 -0.000 0.000 0.349 404 H C 1.204 176.557 175.328 0.041 0.000 1.099 404 H CA 0.523 56.595 56.048 0.039 0.000 1.417 404 H CB 1.293 31.082 29.762 0.044 0.000 1.457 404 H HN 0.126 nan 8.280 nan 0.000 0.568 405 A N 3.955 126.765 122.820 -0.018 0.000 1.933 405 A HA -0.116 4.204 4.320 -0.000 0.000 0.218 405 A C 0.680 178.404 177.584 0.234 0.000 1.175 405 A CA 0.960 53.044 52.037 0.078 0.000 0.628 405 A CB -0.082 18.904 19.000 -0.024 0.000 0.814 405 A HN 0.712 nan 8.150 nan 0.000 0.444 406 Q N 0.226 120.343 119.800 0.528 0.000 2.294 406 Q HA 0.323 4.663 4.340 -0.000 0.000 0.257 406 Q C -0.262 175.830 176.000 0.153 0.000 0.955 406 Q CA -0.041 55.925 55.803 0.273 0.000 0.936 406 Q CB 1.285 30.137 28.738 0.191 0.000 1.188 406 Q HN 0.488 nan 8.270 nan 0.000 0.420 407 Q N 0.607 120.479 119.800 0.120 0.000 2.189 407 Q HA 0.163 4.503 4.340 -0.000 0.000 0.223 407 Q C 1.015 177.075 176.000 0.100 0.000 0.828 407 Q CA 0.000 55.867 55.803 0.107 0.000 0.967 407 Q CB 0.815 29.618 28.738 0.108 0.000 1.139 407 Q HN 0.483 nan 8.270 nan 0.000 0.497 408 S N 1.164 116.916 115.700 0.087 0.000 2.383 408 S HA -0.101 4.369 4.470 -0.000 0.000 0.229 408 S C 1.938 176.605 174.600 0.112 0.000 1.030 408 S CA 1.016 59.267 58.200 0.085 0.000 1.002 408 S CB -0.078 63.163 63.200 0.069 0.000 0.829 408 S HN 0.354 nan 8.310 nan 0.000 0.467 409 I N 1.012 121.654 120.570 0.121 0.000 2.202 409 I HA -0.183 3.987 4.170 -0.000 0.000 0.242 409 I C 2.686 179.024 176.117 0.368 0.000 1.091 409 I CA 1.177 62.606 61.300 0.215 0.000 1.368 409 I CB -0.351 37.699 38.000 0.084 0.000 1.058 409 I HN 0.169 nan 8.210 nan 0.000 0.410 410 R N 0.592 121.294 120.500 0.337 0.000 2.091 410 R HA -0.167 4.173 4.340 -0.000 0.000 0.238 410 R C 2.267 178.667 176.300 0.166 0.000 1.136 410 R CA 1.276 57.557 56.100 0.300 0.000 0.959 410 R CB -0.298 30.153 30.300 0.251 0.000 0.856 410 R HN 0.347 nan 8.270 nan 0.000 0.437 411 E N 0.826 121.109 120.200 0.138 0.000 2.077 411 E HA -0.207 4.143 4.350 -0.000 0.000 0.193 411 E C 1.810 178.464 176.600 0.091 0.000 0.989 411 E CA 1.102 57.558 56.400 0.093 0.000 0.800 411 E CB -0.178 29.568 29.700 0.076 0.000 0.746 411 E HN 0.339 nan 8.360 nan 0.000 0.452 412 K N 0.113 120.584 120.400 0.118 0.000 2.097 412 K HA -0.145 4.175 4.320 -0.000 0.000 0.206 412 K C 1.135 177.741 176.600 0.011 0.000 1.049 412 K CA 0.991 57.319 56.287 0.068 0.000 0.933 412 K CB -0.178 32.356 32.500 0.057 0.000 0.717 412 K HN 0.087 nan 8.250 nan 0.000 0.442 413 Y N 1.119 121.412 120.300 -0.013 0.000 2.471 413 Y HA 0.120 4.670 4.550 -0.000 0.000 0.321 413 Y C 1.225 177.092 175.900 -0.055 0.000 1.195 413 Y CA 0.351 58.405 58.100 -0.077 0.000 1.272 413 Y CB 0.370 38.659 38.460 -0.285 0.000 1.097 413 Y HN 0.031 nan 8.280 nan 0.000 0.507 414 K N -0.463 119.978 120.400 0.067 0.000 2.354 414 K HA 0.029 4.349 4.320 -0.000 0.000 0.194 414 K C 0.439 177.055 176.600 0.026 0.000 1.038 414 K CA -0.192 56.114 56.287 0.033 0.000 1.052 414 K CB 0.173 32.689 32.500 0.027 0.000 0.861 414 K HN 0.184 nan 8.250 nan 0.000 0.535 415 N N 0.409 119.129 118.700 0.033 0.000 2.374 415 N HA -0.106 4.634 4.740 -0.000 0.000 0.241 415 N C 1.057 176.524 175.510 -0.071 0.000 1.262 415 N CA 0.283 53.320 53.050 -0.022 0.000 0.880 415 N CB 0.805 39.270 38.487 -0.037 0.000 1.105 415 N HN 0.019 nan 8.380 nan 0.000 0.438 416 S N 2.098 117.733 115.700 -0.109 0.000 2.453 416 S HA -0.162 4.308 4.470 -0.000 0.000 0.231 416 S C 1.656 176.079 174.600 -0.295 0.000 1.005 416 S CA 0.763 58.882 58.200 -0.134 0.000 0.949 416 S CB -0.234 62.911 63.200 -0.092 0.000 0.774 416 S HN 0.726 nan 8.310 nan 0.000 0.510 417 K N 0.302 120.483 120.400 -0.366 0.000 2.209 417 K HA -0.120 4.200 4.320 -0.000 0.000 0.204 417 K C 0.225 176.331 176.600 -0.823 0.000 1.048 417 K CA 1.107 57.045 56.287 -0.583 0.000 0.940 417 K CB -0.194 31.927 32.500 -0.632 0.000 0.729 417 K HN 0.555 nan 8.250 nan 0.000 0.451 418 Y N 0.505 120.575 120.300 -0.384 0.000 2.720 418 Y HA 0.213 4.763 4.550 -0.000 0.000 0.277 418 Y C -0.348 175.459 175.900 -0.156 0.000 1.144 418 Y CA -0.551 57.387 58.100 -0.269 0.000 1.221 418 Y CB -0.062 38.264 38.460 -0.222 0.000 1.163 418 Y HN 0.157 nan 8.280 nan 0.000 0.537 419 H N -1.597 117.512 119.070 0.065 0.000 2.921 419 H HA -0.214 4.342 4.556 -0.000 0.000 0.281 419 H C 1.686 177.041 175.328 0.045 0.000 1.165 419 H CA 0.828 56.902 56.048 0.043 0.000 1.151 419 H CB -1.664 28.124 29.762 0.045 0.000 1.311 419 H HN 0.632 nan 8.280 nan 0.000 0.361 420 G N -0.048 108.807 108.800 0.093 0.000 2.283 420 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.280 420 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.280 420 G C 1.282 176.207 174.900 0.042 0.000 1.029 420 G CA 1.617 46.752 45.100 0.059 0.000 0.840 420 G HN 0.922 nan 8.290 nan 0.000 0.505 421 V N -1.668 118.285 119.914 0.064 0.000 2.490 421 V HA -0.161 3.959 4.120 -0.000 0.000 0.250 421 V C 2.798 178.760 176.094 -0.221 0.000 1.061 421 V CA 2.637 64.927 62.300 -0.017 0.000 1.064 421 V CB -1.066 30.781 31.823 0.039 0.000 0.670 421 V HN 1.120 nan 8.190 nan 0.000 0.461 422 S N 0.926 116.343 115.700 -0.472 0.000 2.465 422 S HA -0.034 4.436 4.470 -0.000 0.000 0.241 422 S C 1.761 176.246 174.600 -0.191 0.000 1.000 422 S CA 1.783 59.541 58.200 -0.737 0.000 0.964 422 S CB -0.849 61.912 63.200 -0.733 0.000 0.763 422 S HN 0.638 nan 8.310 nan 0.000 0.512 423 L N 0.383 121.552 121.223 -0.090 0.000 2.492 423 L HA 0.284 4.624 4.340 -0.000 0.000 0.223 423 L C 0.687 177.567 176.870 0.016 0.000 1.132 423 L CA 0.020 54.853 54.840 -0.012 0.000 0.850 423 L CB -0.331 41.727 42.059 -0.002 0.000 0.966 423 L HN 0.265 nan 8.230 nan 0.000 0.454 424 L N 0.810 122.054 121.223 0.034 0.000 2.456 424 L HA 0.045 4.385 4.340 -0.000 0.000 0.272 424 L C 0.144 177.060 176.870 0.077 0.000 1.189 424 L CA -0.191 54.689 54.840 0.067 0.000 0.846 424 L CB 0.127 42.248 42.059 0.103 0.000 1.111 424 L HN 0.147 nan 8.230 nan 0.000 0.475 425 N N 3.120 121.841 118.700 0.034 0.000 2.514 425 N HA 0.326 5.066 4.740 -0.000 0.000 0.277 425 N C -2.271 173.221 175.510 -0.030 0.000 1.126 425 N CA -1.133 51.905 53.050 -0.020 0.000 0.978 425 N CB 0.731 39.206 38.487 -0.019 0.000 1.106 425 N HN 0.336 nan 8.380 nan 0.000 0.461 426 P HA 0.394 nan 4.420 nan 0.000 0.282 426 P C -2.646 174.660 177.300 0.010 0.000 1.259 426 P CA -1.417 61.547 63.100 -0.227 0.000 0.826 426 P CB -0.203 30.873 31.700 -1.040 0.000 1.064 427 P HA 0.114 nan 4.420 nan 0.000 0.265 427 P C 0.684 178.151 177.300 0.279 0.000 1.193 427 P CA 0.319 63.546 63.100 0.213 0.000 0.765 427 P CB 0.476 32.349 31.700 0.288 0.000 0.823 428 E N -0.053 120.247 120.200 0.168 0.000 2.150 428 E HA -0.066 4.284 4.350 -0.000 0.000 0.193 428 E C 0.499 177.242 176.600 0.238 0.000 0.985 428 E CA 1.021 57.515 56.400 0.156 0.000 0.814 428 E CB 0.221 29.972 29.700 0.085 0.000 0.752 428 E HN 0.402 nan 8.360 nan 0.000 0.466 429 T N -1.225 113.434 114.554 0.174 0.000 2.916 429 T HA 0.362 4.712 4.350 -0.000 0.000 0.305 429 T C 0.037 174.728 174.700 -0.014 0.000 1.119 429 T CA -0.668 61.484 62.100 0.088 0.000 1.008 429 T CB 1.137 70.053 68.868 0.079 0.000 1.129 429 T HN -0.041 nan 8.240 nan 0.000 0.480 430 L N 2.773 123.881 121.223 -0.191 0.000 2.585 430 L HA 0.331 4.671 4.340 -0.000 0.000 0.226 430 L C 0.756 177.448 176.870 -0.297 0.000 1.113 430 L CA 0.084 54.705 54.840 -0.364 0.000 0.876 430 L CB -0.406 41.408 42.059 -0.409 0.000 1.072 430 L HN 0.838 nan 8.230 nan 0.000 0.468 431 N N 0.705 119.344 118.700 -0.101 0.000 2.714 431 N HA -0.191 4.549 4.740 -0.000 0.000 0.252 431 N C -0.372 175.093 175.510 -0.074 0.000 1.014 431 N CA 0.101 53.126 53.050 -0.042 0.000 0.735 431 N CB -0.986 37.525 38.487 0.040 0.000 0.924 431 N HN 0.263 nan 8.380 nan 0.000 0.540 432 L N 0.000 121.170 121.223 -0.088 0.000 2.949 432 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 432 L CA 0.000 54.791 54.840 -0.083 0.000 0.813 432 L CB 0.000 41.997 42.059 -0.103 0.000 0.961 432 L HN 0.000 nan 8.230 nan 0.000 0.502