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_B 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 0.000 175.623 175.510 0.188 0.000 1.280 173 N CA 0.000 53.116 53.050 0.110 0.000 0.885 173 N CB 0.000 38.494 38.487 0.011 0.000 1.341 174 E N -0.954 119.371 120.200 0.208 0.000 2.551 174 E HA -0.224 4.126 4.350 -0.000 0.000 0.251 174 E C -0.568 176.113 176.600 0.134 0.000 1.210 174 E CA 0.886 57.387 56.400 0.168 0.000 0.725 174 E CB -1.803 27.947 29.700 0.084 0.000 1.290 174 E HN 0.379 nan 8.360 nan 0.000 0.413 175 V N -5.569 114.461 119.914 0.194 0.000 2.653 175 V HA 0.280 4.400 4.120 -0.000 0.000 0.298 175 V C -2.380 173.603 176.094 -0.185 0.000 1.097 175 V CA -1.994 60.321 62.300 0.025 0.000 0.908 175 V CB 2.138 34.016 31.823 0.092 0.000 1.024 175 V HN -0.253 nan 8.190 nan 0.000 0.435 176 P HA -0.145 nan 4.420 nan 0.000 0.220 176 P C 0.897 178.023 177.300 -0.289 0.000 1.142 176 P CA 1.884 64.625 63.100 -0.598 0.000 0.801 176 P CB 0.196 31.697 31.700 -0.332 0.000 0.764 177 D N -1.634 118.651 120.400 -0.191 0.000 2.127 177 D HA -0.209 4.431 4.640 -0.000 0.000 0.190 177 D C 1.179 177.285 176.300 -0.322 0.000 1.000 177 D CA 1.505 55.318 54.000 -0.312 0.000 0.839 177 D CB -0.644 39.838 40.800 -0.529 0.000 0.955 177 D HN 0.350 nan 8.370 nan 0.000 0.446 178 Y N -1.092 119.283 120.300 0.126 0.000 2.462 178 Y HA 0.149 4.699 4.550 -0.000 0.000 0.261 178 Y C 1.761 177.766 175.900 0.175 0.000 1.146 178 Y CA 0.073 58.245 58.100 0.119 0.000 1.283 178 Y CB -0.202 38.300 38.460 0.071 0.000 1.090 178 Y HN 0.049 nan 8.280 nan 0.000 0.526 179 H N 0.525 119.671 119.070 0.126 0.000 2.357 179 H HA -0.206 4.350 4.556 -0.000 0.000 0.296 179 H C 2.097 177.491 175.328 0.110 0.000 1.108 179 H CA 1.983 58.087 56.048 0.093 0.000 1.273 179 H CB -0.052 29.735 29.762 0.043 0.000 1.367 179 H HN 0.425 nan 8.280 nan 0.000 0.498 180 E N 0.058 120.389 120.200 0.219 0.000 2.072 180 E HA -0.153 4.197 4.350 -0.000 0.000 0.190 180 E C 1.514 178.228 176.600 0.189 0.000 0.982 180 E CA 0.922 57.425 56.400 0.171 0.000 0.803 180 E CB 0.184 29.945 29.700 0.100 0.000 0.755 180 E HN 0.486 nan 8.360 nan 0.000 0.453 181 D N 0.726 121.225 120.400 0.166 0.000 2.092 181 D HA -0.185 4.455 4.640 -0.000 0.000 0.193 181 D C 2.144 178.552 176.300 0.181 0.000 0.994 181 D CA 1.060 55.156 54.000 0.160 0.000 0.828 181 D CB -0.304 40.592 40.800 0.158 0.000 0.963 181 D HN 0.283 nan 8.370 nan 0.000 0.450 182 I N 0.854 121.527 120.570 0.173 0.000 2.194 182 I HA -0.303 3.867 4.170 -0.000 0.000 0.246 182 I C 2.587 178.780 176.117 0.126 0.000 1.093 182 I CA 1.184 62.565 61.300 0.136 0.000 1.355 182 I CB -0.396 37.636 38.000 0.053 0.000 1.046 182 I HN 0.185 nan 8.210 nan 0.000 0.413 183 H N 0.952 120.058 119.070 0.059 0.000 2.293 183 H HA -0.168 4.388 4.556 -0.000 0.000 0.300 183 H C 2.187 177.589 175.328 0.124 0.000 1.082 183 H CA 2.249 58.332 56.048 0.058 0.000 1.308 183 H CB -0.068 29.751 29.762 0.096 0.000 1.375 183 H HN 0.217 nan 8.280 nan 0.000 0.495 184 T N 0.650 115.322 114.554 0.196 0.000 2.737 184 T HA -0.218 4.132 4.350 -0.000 0.000 0.269 184 T C 1.717 176.489 174.700 0.119 0.000 1.040 184 T CA 1.702 63.890 62.100 0.147 0.000 1.142 184 T CB -0.640 68.334 68.868 0.178 0.000 0.861 184 T HN 0.402 nan 8.240 nan 0.000 0.456 185 Y N 1.525 121.828 120.300 0.005 0.000 2.153 185 Y HA 0.060 4.610 4.550 -0.000 0.000 0.289 185 Y C 2.038 177.922 175.900 -0.027 0.000 1.127 185 Y CA 0.797 58.895 58.100 -0.003 0.000 1.131 185 Y CB -0.583 37.877 38.460 -0.000 0.000 0.995 185 Y HN 0.108 nan 8.280 nan 0.000 0.505 186 L N -0.264 120.879 121.223 -0.133 0.000 2.127 186 L HA -0.266 4.074 4.340 -0.000 0.000 0.211 186 L C 2.616 179.462 176.870 -0.040 0.000 1.089 186 L CA 1.129 55.824 54.840 -0.241 0.000 0.757 186 L CB -0.545 41.233 42.059 -0.469 0.000 0.899 186 L HN 0.144 nan 8.230 nan 0.000 0.434 187 R N 0.505 121.003 120.500 -0.004 0.000 2.081 187 R HA -0.151 4.189 4.340 -0.000 0.000 0.235 187 R C 2.089 178.392 176.300 0.005 0.000 1.131 187 R CA 1.418 57.554 56.100 0.060 0.000 0.960 187 R CB -0.478 29.803 30.300 -0.031 0.000 0.856 187 R HN 0.541 nan 8.270 nan 0.000 0.436 188 E N -0.165 119.999 120.200 -0.061 0.000 2.072 188 E HA -0.107 4.243 4.350 -0.000 0.000 0.191 188 E C 1.976 178.496 176.600 -0.134 0.000 0.985 188 E CA 0.867 57.222 56.400 -0.074 0.000 0.801 188 E CB -0.063 29.596 29.700 -0.067 0.000 0.750 188 E HN 0.103 nan 8.360 nan 0.000 0.452 189 M N 0.986 120.420 119.600 -0.277 0.000 2.229 189 M HA -0.134 4.346 4.480 -0.000 0.000 0.264 189 M C 2.196 178.439 176.300 -0.095 0.000 1.063 189 M CA 1.375 56.520 55.300 -0.258 0.000 1.114 189 M CB -0.823 31.513 32.600 -0.439 0.000 1.387 189 M HN 0.201 nan 8.290 nan 0.000 0.420 190 E N -0.092 120.096 120.200 -0.019 0.000 2.204 190 E HA -0.098 4.252 4.350 -0.000 0.000 0.194 190 E C 1.772 178.388 176.600 0.028 0.000 0.989 190 E CA 1.194 57.625 56.400 0.052 0.000 0.824 190 E CB -0.373 29.418 29.700 0.152 0.000 0.756 190 E HN 0.266 nan 8.360 nan 0.000 0.477 191 V N 1.380 121.300 119.914 0.011 0.000 2.453 191 V HA -0.193 3.927 4.120 -0.000 0.000 0.247 191 V C 2.208 178.304 176.094 0.003 0.000 1.048 191 V CA 2.076 64.382 62.300 0.011 0.000 1.049 191 V CB -0.383 31.447 31.823 0.011 0.000 0.672 191 V HN 0.238 nan 8.190 nan 0.000 0.457 192 K N -0.819 119.573 120.400 -0.013 0.000 2.021 192 K HA -0.058 4.262 4.320 -0.000 0.000 0.205 192 K C 1.831 178.426 176.600 -0.008 0.000 1.047 192 K CA 1.489 57.768 56.287 -0.013 0.000 0.943 192 K CB -0.382 32.103 32.500 -0.026 0.000 0.725 192 K HN 0.320 nan 8.250 nan 0.000 0.439 193 C N 2.795 122.089 119.300 -0.010 0.000 2.509 193 C HA 0.069 4.529 4.460 -0.000 0.000 0.301 193 C C 0.646 175.649 174.990 0.022 0.000 1.317 193 C CA -0.587 58.433 59.018 0.003 0.000 1.667 193 C CB -1.737 26.001 27.740 -0.003 0.000 1.717 193 C HN 0.292 nan 8.230 nan 0.000 0.595 194 K N 1.986 122.399 120.400 0.022 0.000 2.144 194 K HA 0.468 4.787 4.320 -0.000 0.000 0.270 194 K C -2.305 174.315 176.600 0.032 0.000 1.005 194 K CA -0.700 55.608 56.287 0.035 0.000 0.932 194 K CB 0.727 33.248 32.500 0.035 0.000 1.021 194 K HN 0.036 nan 8.250 nan 0.000 0.462 195 P HA 0.158 nan 4.420 nan 0.000 0.302 195 P C -1.037 176.308 177.300 0.075 0.000 1.307 195 P CA -0.609 62.521 63.100 0.050 0.000 0.754 195 P CB 0.459 32.207 31.700 0.080 0.000 1.298 196 K N 0.443 120.914 120.400 0.118 0.000 2.284 196 K HA 0.158 4.478 4.320 -0.000 0.000 0.287 196 K C 1.442 178.155 176.600 0.188 0.000 1.081 196 K CA -0.359 56.011 56.287 0.139 0.000 0.910 196 K CB 0.572 33.160 32.500 0.147 0.000 1.088 196 K HN 0.117 nan 8.250 nan 0.000 0.478 197 V N 1.909 121.869 119.914 0.077 0.000 2.277 197 V HA -0.260 3.860 4.120 -0.000 0.000 0.253 197 V C 1.540 177.618 176.094 -0.027 0.000 1.067 197 V CA 2.425 64.734 62.300 0.015 0.000 1.047 197 V CB -0.446 31.356 31.823 -0.035 0.000 0.649 197 V HN 0.900 nan 8.190 nan 0.000 0.447 198 G N -1.497 107.296 108.800 -0.013 0.000 4.291 198 G HA2 0.252 4.212 3.960 -0.000 0.000 0.304 198 G HA3 0.252 4.212 3.960 -0.000 0.000 0.304 198 G C 0.587 175.471 174.900 -0.026 0.000 1.264 198 G CA 0.190 45.252 45.100 -0.063 0.000 1.039 198 G HN 0.635 nan 8.290 nan 0.000 0.578 199 Y N -1.119 119.174 120.300 -0.013 0.000 2.373 199 Y HA 0.112 4.662 4.550 -0.000 0.000 0.293 199 Y C 2.192 178.092 175.900 -0.000 0.000 1.129 199 Y CA 0.858 58.954 58.100 -0.006 0.000 1.226 199 Y CB -0.178 38.283 38.460 0.001 0.000 1.000 199 Y HN 0.223 nan 8.280 nan 0.000 0.549 200 M N 1.670 120.906 119.600 -0.608 0.000 2.213 200 M HA -0.097 4.383 4.480 -0.000 0.000 0.263 200 M C 2.257 178.482 176.300 -0.124 0.000 1.062 200 M CA 1.721 56.785 55.300 -0.393 0.000 1.105 200 M CB -0.533 31.765 32.600 -0.503 0.000 1.385 200 M HN 0.402 nan 8.290 nan 0.000 0.417 201 K N -0.076 120.256 120.400 -0.112 0.000 2.002 201 K HA -0.179 4.141 4.320 -0.000 0.000 0.209 201 K C 1.549 178.141 176.600 -0.013 0.000 1.048 201 K CA 1.585 57.839 56.287 -0.056 0.000 0.930 201 K CB -0.143 32.324 32.500 -0.056 0.000 0.714 201 K HN 0.312 nan 8.250 nan 0.000 0.438 202 K N 0.497 120.904 120.400 0.012 0.000 2.555 202 K HA -0.082 4.237 4.320 -0.000 0.000 0.193 202 K C 0.204 176.835 176.600 0.051 0.000 1.032 202 K CA 0.180 56.486 56.287 0.031 0.000 1.004 202 K CB 0.176 32.700 32.500 0.040 0.000 0.804 202 K HN 0.123 nan 8.250 nan 0.000 0.496 203 Q N 1.450 121.291 119.800 0.067 0.000 2.406 203 Q HA 0.079 4.419 4.340 -0.000 0.000 0.242 203 Q C -1.724 174.307 176.000 0.051 0.000 1.036 203 Q CA -2.099 53.757 55.803 0.087 0.000 0.904 203 Q CB 1.025 29.854 28.738 0.153 0.000 1.244 203 Q HN -0.094 nan 8.270 nan 0.000 0.478 204 P HA -0.210 nan 4.420 nan 0.000 0.216 204 P C 0.039 177.356 177.300 0.027 0.000 1.157 204 P CA 1.539 64.655 63.100 0.027 0.000 0.880 204 P CB 0.458 32.172 31.700 0.023 0.000 0.791 205 D N -0.854 119.568 120.400 0.037 0.000 2.398 205 D HA 0.140 4.780 4.640 -0.000 0.000 0.210 205 D C 0.804 177.127 176.300 0.040 0.000 1.094 205 D CA -0.279 53.742 54.000 0.035 0.000 0.839 205 D CB -0.015 40.806 40.800 0.036 0.000 0.963 205 D HN 0.251 nan 8.370 nan 0.000 0.506 206 I N -3.582 117.018 120.570 0.050 0.000 2.892 206 I HA 0.624 4.794 4.170 -0.000 0.000 0.306 206 I C -0.642 175.497 176.117 0.037 0.000 1.078 206 I CA -0.755 60.578 61.300 0.054 0.000 1.032 206 I CB 2.361 40.412 38.000 0.085 0.000 1.229 206 I HN -0.296 nan 8.210 nan 0.000 0.435 207 T N 1.576 116.147 114.554 0.027 0.000 2.901 207 T HA 0.378 4.728 4.350 -0.000 0.000 0.293 207 T C 0.640 175.343 174.700 0.005 0.000 1.084 207 T CA -0.525 61.577 62.100 0.002 0.000 1.008 207 T CB 1.633 70.499 68.868 -0.004 0.000 1.170 207 T HN 0.874 nan 8.240 nan 0.000 0.509 208 N N 0.924 119.610 118.700 -0.023 0.000 2.049 208 N HA -0.211 4.529 4.740 -0.000 0.000 0.198 208 N C 2.009 177.535 175.510 0.025 0.000 1.030 208 N CA 1.739 54.781 53.050 -0.013 0.000 0.870 208 N CB -0.169 38.299 38.487 -0.031 0.000 1.045 208 N HN 0.520 nan 8.380 nan 0.000 0.434 209 S N 0.682 116.393 115.700 0.018 0.000 2.365 209 S HA -0.173 4.297 4.470 -0.000 0.000 0.225 209 S C 1.895 176.522 174.600 0.046 0.000 1.039 209 S CA 1.248 59.465 58.200 0.029 0.000 1.033 209 S CB -0.181 63.024 63.200 0.008 0.000 0.887 209 S HN 0.241 nan 8.310 nan 0.000 0.447 210 M N 0.370 119.994 119.600 0.041 0.000 2.159 210 M HA -0.085 4.395 4.480 -0.000 0.000 0.263 210 M C 2.479 178.822 176.300 0.072 0.000 1.063 210 M CA 1.537 56.866 55.300 0.048 0.000 1.110 210 M CB -0.437 32.189 32.600 0.043 0.000 1.374 210 M HN 0.335 nan 8.290 nan 0.000 0.411 211 R N 0.924 121.473 120.500 0.081 0.000 2.062 211 R HA -0.096 4.244 4.340 -0.000 0.000 0.231 211 R C 2.299 178.664 176.300 0.109 0.000 1.136 211 R CA 1.629 57.792 56.100 0.105 0.000 0.948 211 R CB -0.329 30.036 30.300 0.108 0.000 0.845 211 R HN 0.322 nan 8.270 nan 0.000 0.430 212 A N 1.143 124.026 122.820 0.104 0.000 1.948 212 A HA -0.184 4.136 4.320 -0.000 0.000 0.220 212 A C 2.164 179.829 177.584 0.135 0.000 1.177 212 A CA 1.709 53.821 52.037 0.125 0.000 0.636 212 A CB -0.602 18.493 19.000 0.158 0.000 0.815 212 A HN 0.419 nan 8.150 nan 0.000 0.449 213 I N -1.161 119.483 120.570 0.123 0.000 2.252 213 I HA -0.204 3.966 4.170 -0.000 0.000 0.245 213 I C 2.418 178.637 176.117 0.170 0.000 1.102 213 I CA 1.136 62.512 61.300 0.127 0.000 1.385 213 I CB -0.267 37.782 38.000 0.082 0.000 1.064 213 I HN 0.402 nan 8.210 nan 0.000 0.414 214 L N 0.438 121.760 121.223 0.164 0.000 2.027 214 L HA -0.138 4.202 4.340 -0.000 0.000 0.206 214 L C 2.402 179.443 176.870 0.286 0.000 1.074 214 L CA 1.748 56.733 54.840 0.242 0.000 0.745 214 L CB -0.372 41.799 42.059 0.186 0.000 0.898 214 L HN -0.045 nan 8.230 nan 0.000 0.433 215 V N -0.119 119.898 119.914 0.173 0.000 2.343 215 V HA -0.322 3.798 4.120 -0.000 0.000 0.247 215 V C 2.288 178.437 176.094 0.092 0.000 1.051 215 V CA 2.023 64.386 62.300 0.105 0.000 1.036 215 V CB -0.820 31.032 31.823 0.049 0.000 0.654 215 V HN 0.593 nan 8.190 nan 0.000 0.451 216 D N -1.138 119.332 120.400 0.117 0.000 2.104 216 D HA -0.291 4.349 4.640 -0.000 0.000 0.194 216 D C 1.891 178.280 176.300 0.148 0.000 0.994 216 D CA 1.812 55.875 54.000 0.105 0.000 0.830 216 D CB -0.245 40.631 40.800 0.126 0.000 0.959 216 D HN 0.544 nan 8.370 nan 0.000 0.452 217 W N 0.964 122.290 121.300 0.043 0.000 2.338 217 W HA -0.146 4.514 4.660 -0.000 0.000 0.304 217 W C 1.730 178.285 176.519 0.061 0.000 1.212 217 W CA 1.284 58.660 57.345 0.051 0.000 1.264 217 W CB -0.535 28.958 29.460 0.055 0.000 1.142 217 W HN 0.067 nan 8.180 nan 0.000 0.512 218 L N -0.252 120.885 121.223 -0.144 0.000 2.083 218 L HA -0.256 4.084 4.340 -0.000 0.000 0.209 218 L C 2.384 179.117 176.870 -0.228 0.000 1.083 218 L CA 1.310 55.946 54.840 -0.341 0.000 0.752 218 L CB -1.221 40.772 42.059 -0.110 0.000 0.899 218 L HN -0.139 nan 8.230 nan 0.000 0.433 219 V N -0.013 119.838 119.914 -0.104 0.000 2.282 219 V HA -0.328 3.792 4.120 -0.000 0.000 0.249 219 V C 2.393 178.447 176.094 -0.067 0.000 1.057 219 V CA 2.021 64.287 62.300 -0.056 0.000 1.032 219 V CB -0.481 31.335 31.823 -0.012 0.000 0.645 219 V HN 0.495 nan 8.190 nan 0.000 0.447 220 E N -0.348 119.796 120.200 -0.092 0.000 2.072 220 E HA -0.167 4.183 4.350 -0.000 0.000 0.191 220 E C 2.254 178.775 176.600 -0.132 0.000 0.985 220 E CA 1.424 57.776 56.400 -0.080 0.000 0.801 220 E CB -0.234 29.447 29.700 -0.032 0.000 0.750 220 E HN 0.469 nan 8.360 nan 0.000 0.452 221 V N 1.075 120.815 119.914 -0.290 0.000 2.332 221 V HA -0.238 3.882 4.120 -0.000 0.000 0.248 221 V C 2.370 178.446 176.094 -0.030 0.000 1.055 221 V CA 2.028 64.197 62.300 -0.219 0.000 1.038 221 V CB -1.044 30.487 31.823 -0.487 0.000 0.651 221 V HN 0.415 nan 8.190 nan 0.000 0.450 222 G N -0.522 108.242 108.800 -0.060 0.000 2.440 222 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.218 222 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.218 222 G C 1.497 176.414 174.900 0.030 0.000 1.154 222 G CA 0.726 45.831 45.100 0.009 0.000 0.767 222 G HN 0.492 nan 8.290 nan 0.000 0.552 223 E N 0.496 120.698 120.200 0.003 0.000 2.028 223 E HA -0.107 4.243 4.350 -0.000 0.000 0.191 223 E C 2.366 178.945 176.600 -0.036 0.000 0.988 223 E CA 1.261 57.662 56.400 0.001 0.000 0.799 223 E CB -0.388 29.312 29.700 -0.001 0.000 0.755 223 E HN 0.502 nan 8.360 nan 0.000 0.447 224 E N 0.338 120.492 120.200 -0.077 0.000 2.130 224 E HA -0.203 4.147 4.350 -0.000 0.000 0.196 224 E C 1.038 177.411 176.600 -0.379 0.000 0.998 224 E CA 1.343 57.611 56.400 -0.220 0.000 0.806 224 E CB -0.294 29.254 29.700 -0.254 0.000 0.738 224 E HN 0.328 nan 8.360 nan 0.000 0.459 225 Y N -0.042 120.219 120.300 -0.065 0.000 2.555 225 Y HA 0.343 4.893 4.550 -0.000 0.000 0.259 225 Y C -0.206 175.665 175.900 -0.049 0.000 1.179 225 Y CA -0.129 57.932 58.100 -0.065 0.000 1.230 225 Y CB 0.258 38.650 38.460 -0.114 0.000 1.146 225 Y HN -0.149 nan 8.280 nan 0.000 0.526 226 K N 0.961 121.390 120.400 0.048 0.000 3.451 226 K HA -0.203 4.117 4.320 -0.000 0.000 0.273 226 K C -0.849 175.768 176.600 0.028 0.000 0.944 226 K CA 0.259 56.562 56.287 0.027 0.000 0.734 226 K CB -1.785 30.718 32.500 0.005 0.000 1.437 226 K HN 0.355 nan 8.250 nan 0.000 0.454 227 L N 0.708 121.960 121.223 0.048 0.000 2.387 227 L HA 0.283 4.623 4.340 -0.000 0.000 0.266 227 L C 1.081 177.976 176.870 0.042 0.000 1.059 227 L CA -1.252 53.610 54.840 0.037 0.000 0.801 227 L CB 0.716 42.809 42.059 0.056 0.000 1.223 227 L HN 0.128 nan 8.230 nan 0.000 0.456 228 Q N 0.670 120.493 119.800 0.038 0.000 2.368 228 Q HA 0.135 4.475 4.340 -0.000 0.000 0.237 228 Q C 0.363 176.419 176.000 0.093 0.000 0.987 228 Q CA -0.300 55.536 55.803 0.056 0.000 0.896 228 Q CB 0.426 29.185 28.738 0.036 0.000 1.241 228 Q HN 0.431 nan 8.270 nan 0.000 0.485 229 N N 1.041 119.818 118.700 0.128 0.000 2.396 229 N HA -0.157 4.583 4.740 -0.000 0.000 0.180 229 N C 1.363 177.005 175.510 0.221 0.000 1.028 229 N CA 0.743 53.913 53.050 0.200 0.000 0.893 229 N CB 0.150 38.787 38.487 0.251 0.000 0.967 229 N HN 0.558 nan 8.380 nan 0.000 0.440 230 E N 0.775 121.031 120.200 0.095 0.000 2.072 230 E HA -0.057 4.293 4.350 -0.000 0.000 0.191 230 E C 1.432 178.082 176.600 0.083 0.000 0.985 230 E CA 1.364 57.794 56.400 0.049 0.000 0.801 230 E CB -0.473 29.238 29.700 0.018 0.000 0.750 230 E HN 0.154 nan 8.360 nan 0.000 0.452 231 T N 1.154 115.753 114.554 0.076 0.000 2.849 231 T HA -0.127 4.223 4.350 -0.000 0.000 0.270 231 T C 1.707 176.415 174.700 0.015 0.000 1.066 231 T CA 1.168 63.300 62.100 0.053 0.000 1.130 231 T CB -0.208 68.698 68.868 0.064 0.000 0.864 231 T HN 0.170 nan 8.240 nan 0.000 0.481 232 L N -0.427 120.829 121.223 0.056 0.000 2.102 232 L HA -0.020 4.319 4.340 -0.000 0.000 0.202 232 L C 2.424 179.265 176.870 -0.049 0.000 1.076 232 L CA 1.420 56.261 54.840 0.001 0.000 0.761 232 L CB -0.219 41.849 42.059 0.016 0.000 0.921 232 L HN 0.255 nan 8.230 nan 0.000 0.444 233 H N -0.222 118.803 119.070 -0.074 0.000 2.387 233 H HA -0.166 4.390 4.556 -0.000 0.000 0.299 233 H C 2.178 177.400 175.328 -0.177 0.000 1.090 233 H CA 1.779 57.773 56.048 -0.090 0.000 1.332 233 H CB -0.142 29.588 29.762 -0.052 0.000 1.386 233 H HN 0.245 nan 8.280 nan 0.000 0.516 234 L N -0.447 120.691 121.223 -0.141 0.000 1.988 234 L HA -0.167 4.173 4.340 -0.000 0.000 0.207 234 L C 2.773 179.114 176.870 -0.882 0.000 1.071 234 L CA 1.020 55.557 54.840 -0.505 0.000 0.744 234 L CB -0.709 41.051 42.059 -0.498 0.000 0.893 234 L HN 0.333 nan 8.230 nan 0.000 0.433 235 A N -0.140 122.311 122.820 -0.614 0.000 1.927 235 A HA -0.212 4.108 4.320 -0.000 0.000 0.220 235 A C 2.324 179.766 177.584 -0.236 0.000 1.185 235 A CA 2.235 54.025 52.037 -0.412 0.000 0.639 235 A CB -1.052 17.856 19.000 -0.154 0.000 0.820 235 A HN 0.243 nan 8.150 nan 0.000 0.451 236 V N 0.529 120.334 119.914 -0.182 0.000 2.407 236 V HA -0.291 3.829 4.120 -0.000 0.000 0.248 236 V C 2.393 178.457 176.094 -0.051 0.000 1.055 236 V CA 2.402 64.652 62.300 -0.083 0.000 1.049 236 V CB -1.169 30.599 31.823 -0.092 0.000 0.662 236 V HN 0.813 nan 8.190 nan 0.000 0.455 237 N N -0.426 118.205 118.700 -0.115 0.000 2.084 237 N HA -0.193 4.547 4.740 -0.000 0.000 0.190 237 N C 1.867 177.447 175.510 0.116 0.000 1.030 237 N CA 1.895 54.935 53.050 -0.017 0.000 0.849 237 N CB -0.373 38.086 38.487 -0.047 0.000 1.012 237 N HN 0.623 nan 8.380 nan 0.000 0.423 238 Y N 0.326 120.604 120.300 -0.037 0.000 2.128 238 Y HA -0.204 4.346 4.550 -0.000 0.000 0.284 238 Y C 2.242 178.134 175.900 -0.013 0.000 1.154 238 Y CA 0.603 58.677 58.100 -0.044 0.000 1.149 238 Y CB -0.221 38.190 38.460 -0.081 0.000 0.976 238 Y HN 0.128 nan 8.280 nan 0.000 0.505 239 I N 0.208 120.859 120.570 0.135 0.000 2.090 239 I HA -0.324 3.846 4.170 -0.000 0.000 0.236 239 I C 2.020 178.169 176.117 0.053 0.000 1.064 239 I CA 1.396 62.741 61.300 0.075 0.000 1.324 239 I CB -0.582 37.452 38.000 0.057 0.000 1.044 239 I HN 0.246 nan 8.210 nan 0.000 0.399 240 D N 0.593 121.018 120.400 0.041 0.000 2.133 240 D HA -0.225 4.415 4.640 -0.000 0.000 0.195 240 D C 2.251 178.419 176.300 -0.221 0.000 0.997 240 D CA 1.460 55.431 54.000 -0.049 0.000 0.840 240 D CB -0.233 40.641 40.800 0.124 0.000 0.947 240 D HN 0.206 nan 8.370 nan 0.000 0.452 241 R N -0.409 120.062 120.500 -0.047 0.000 2.080 241 R HA -0.132 4.208 4.340 -0.000 0.000 0.236 241 R C 2.294 178.541 176.300 -0.089 0.000 1.137 241 R CA 1.028 57.097 56.100 -0.052 0.000 0.943 241 R CB -0.651 29.669 30.300 0.032 0.000 0.846 241 R HN 0.124 nan 8.270 nan 0.000 0.431 242 F N 0.802 120.658 119.950 -0.158 0.000 2.069 242 F HA -0.206 4.321 4.527 -0.000 0.000 0.298 242 F C 1.679 177.350 175.800 -0.214 0.000 1.113 242 F CA 1.677 59.584 58.000 -0.154 0.000 1.214 242 F CB -0.177 38.758 39.000 -0.109 0.000 0.978 242 F HN -0.012 nan 8.300 nan 0.000 0.474 243 L N -0.679 120.506 121.223 -0.063 0.000 2.353 243 L HA -0.190 4.150 4.340 -0.000 0.000 0.220 243 L C 2.156 178.713 176.870 -0.522 0.000 1.133 243 L CA 0.921 55.603 54.840 -0.263 0.000 0.798 243 L CB -0.823 41.038 42.059 -0.330 0.000 0.922 243 L HN 0.074 nan 8.230 nan 0.000 0.445 244 S N -0.675 114.666 115.700 -0.598 0.000 2.515 244 S HA -0.067 4.403 4.470 -0.000 0.000 0.231 244 S C 1.644 176.140 174.600 -0.172 0.000 0.987 244 S CA 1.174 59.161 58.200 -0.356 0.000 0.936 244 S CB -0.005 63.052 63.200 -0.239 0.000 0.766 244 S HN 0.666 nan 8.310 nan 0.000 0.528 245 S N -1.133 114.431 115.700 -0.226 0.000 2.800 245 S HA 0.400 4.870 4.470 -0.000 0.000 0.266 245 S C -0.022 174.434 174.600 -0.240 0.000 1.029 245 S CA -0.541 57.542 58.200 -0.196 0.000 1.302 245 S CB 0.287 63.367 63.200 -0.201 0.000 1.212 245 S HN 0.103 nan 8.310 nan 0.000 0.683 246 M N 2.330 121.752 119.600 -0.297 0.000 2.259 246 M HA 0.515 4.995 4.480 -0.000 0.000 0.304 246 M C -0.778 175.478 176.300 -0.073 0.000 1.019 246 M CA -0.203 54.932 55.300 -0.274 0.000 0.922 246 M CB 1.547 33.764 32.600 -0.638 0.000 1.600 246 M HN 0.022 nan 8.290 nan 0.000 0.433 247 S N 2.292 117.978 115.700 -0.023 0.000 2.528 247 S HA 0.554 5.024 4.470 -0.000 0.000 0.277 247 S C -0.109 174.534 174.600 0.072 0.000 1.297 247 S CA -0.512 57.708 58.200 0.033 0.000 1.052 247 S CB 0.520 63.734 63.200 0.023 0.000 0.917 247 S HN 0.469 nan 8.310 nan 0.000 0.492 248 V N 5.017 124.990 119.914 0.098 0.000 2.656 248 V HA 0.415 4.535 4.120 -0.000 0.000 0.307 248 V C -0.194 175.949 176.094 0.081 0.000 1.051 248 V CA -0.816 61.550 62.300 0.109 0.000 0.893 248 V CB 1.699 33.608 31.823 0.144 0.000 0.999 248 V HN 0.721 nan 8.190 nan 0.000 0.426 249 L N 4.397 125.660 121.223 0.067 0.000 2.375 249 L HA 0.420 4.760 4.340 -0.000 0.000 0.271 249 L C 1.927 178.831 176.870 0.057 0.000 1.107 249 L CA -0.508 54.365 54.840 0.055 0.000 0.806 249 L CB 1.123 43.211 42.059 0.047 0.000 1.146 249 L HN 0.849 nan 8.230 nan 0.000 0.447 250 R N 1.980 122.509 120.500 0.048 0.000 2.133 250 R HA -0.172 4.168 4.340 -0.000 0.000 0.247 250 R C 1.606 177.936 176.300 0.050 0.000 1.151 250 R CA 1.708 57.834 56.100 0.044 0.000 0.971 250 R CB -0.931 29.386 30.300 0.028 0.000 0.866 250 R HN 0.824 nan 8.270 nan 0.000 0.447 251 G N 0.657 109.488 108.800 0.052 0.000 2.501 251 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.220 251 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.220 251 G C 1.198 176.190 174.900 0.152 0.000 1.114 251 G CA 0.531 45.673 45.100 0.071 0.000 0.757 251 G HN 0.234 nan 8.290 nan 0.000 0.559 252 K N -0.596 119.873 120.400 0.115 0.000 2.391 252 K HA 0.243 4.563 4.320 -0.000 0.000 0.197 252 K C 1.972 178.580 176.600 0.013 0.000 1.087 252 K CA -0.378 55.957 56.287 0.081 0.000 1.012 252 K CB -0.162 32.354 32.500 0.026 0.000 0.925 252 K HN 0.277 nan 8.250 nan 0.000 0.547 253 L N 2.329 123.579 121.223 0.046 0.000 2.137 253 L HA -0.232 4.108 4.340 -0.000 0.000 0.213 253 L C 2.273 179.154 176.870 0.019 0.000 1.085 253 L CA 1.956 56.816 54.840 0.032 0.000 0.760 253 L CB -0.298 41.795 42.059 0.057 0.000 0.893 253 L HN 0.254 nan 8.230 nan 0.000 0.434 254 Q N -1.579 118.254 119.800 0.055 0.000 2.187 254 Q HA -0.158 4.182 4.340 -0.000 0.000 0.199 254 Q C 2.171 178.167 176.000 -0.006 0.000 0.957 254 Q CA 1.188 57.028 55.803 0.061 0.000 0.857 254 Q CB -0.102 28.674 28.738 0.062 0.000 0.929 254 Q HN 0.537 nan 8.270 nan 0.000 0.453 255 L N -0.003 121.007 121.223 -0.354 0.000 2.046 255 L HA -0.131 4.209 4.340 -0.000 0.000 0.208 255 L C 2.005 178.655 176.870 -0.366 0.000 1.077 255 L CA 1.377 55.756 54.840 -0.768 0.000 0.747 255 L CB -0.501 40.836 42.059 -1.203 0.000 0.896 255 L HN 0.061 nan 8.230 nan 0.000 0.432 256 V N 0.158 119.892 119.914 -0.301 0.000 2.237 256 V HA -0.235 3.885 4.120 -0.000 0.000 0.245 256 V C 2.651 178.616 176.094 -0.216 0.000 1.046 256 V CA 1.916 63.999 62.300 -0.363 0.000 1.007 256 V CB -1.780 29.821 31.823 -0.371 0.000 0.638 256 V HN 0.609 nan 8.190 nan 0.000 0.445 257 G N -0.370 108.396 108.800 -0.057 0.000 2.476 257 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.218 257 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.218 257 G C 1.683 176.664 174.900 0.134 0.000 1.164 257 G CA 1.775 46.927 45.100 0.088 0.000 0.768 257 G HN 0.481 nan 8.290 nan 0.000 0.560 258 T N 1.731 116.400 114.554 0.191 0.000 2.652 258 T HA -0.046 4.304 4.350 -0.000 0.000 0.267 258 T C 2.825 177.500 174.700 -0.041 0.000 1.039 258 T CA 1.841 64.074 62.100 0.222 0.000 1.153 258 T CB -0.524 68.510 68.868 0.277 0.000 0.863 258 T HN 0.408 nan 8.240 nan 0.000 0.428 259 A N 1.571 124.309 122.820 -0.137 0.000 1.908 259 A HA 0.093 4.413 4.320 -0.000 0.000 0.218 259 A C 2.687 180.155 177.584 -0.194 0.000 1.181 259 A CA 2.015 53.917 52.037 -0.226 0.000 0.627 259 A CB -1.240 17.615 19.000 -0.242 0.000 0.818 259 A HN 0.525 nan 8.150 nan 0.000 0.445 260 A N -1.211 121.539 122.820 -0.117 0.000 1.917 260 A HA -0.186 4.133 4.320 -0.000 0.000 0.219 260 A C 2.183 179.794 177.584 0.046 0.000 1.182 260 A CA 2.415 54.466 52.037 0.023 0.000 0.633 260 A CB -0.483 18.540 19.000 0.038 0.000 0.819 260 A HN 0.541 nan 8.150 nan 0.000 0.448 261 M N -0.979 118.601 119.600 -0.033 0.000 2.099 261 M HA -0.029 4.451 4.480 -0.000 0.000 0.262 261 M C 1.889 178.092 176.300 -0.163 0.000 1.067 261 M CA 1.514 56.803 55.300 -0.018 0.000 1.124 261 M CB -0.639 32.020 32.600 0.100 0.000 1.353 261 M HN 0.364 nan 8.290 nan 0.000 0.410 262 L N -0.072 120.809 121.223 -0.570 0.000 2.013 262 L HA -0.212 4.128 4.340 -0.000 0.000 0.212 262 L C 2.109 178.789 176.870 -0.316 0.000 1.073 262 L CA 2.000 56.288 54.840 -0.920 0.000 0.753 262 L CB -0.973 40.513 42.059 -0.955 0.000 0.890 262 L HN 0.420 nan 8.230 nan 0.000 0.432 263 L N -0.823 120.302 121.223 -0.164 0.000 1.994 263 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 263 L C 2.680 179.658 176.870 0.181 0.000 1.071 263 L CA 1.396 56.224 54.840 -0.019 0.000 0.745 263 L CB -0.873 41.138 42.059 -0.079 0.000 0.892 263 L HN 0.401 nan 8.230 nan 0.000 0.431 264 A N -0.827 122.163 122.820 0.283 0.000 1.948 264 A HA -0.246 4.074 4.320 -0.000 0.000 0.220 264 A C 2.475 180.181 177.584 0.203 0.000 1.177 264 A CA 2.324 54.514 52.037 0.255 0.000 0.636 264 A CB -0.684 18.305 19.000 -0.019 0.000 0.815 264 A HN 0.427 nan 8.150 nan 0.000 0.449 265 S N -0.365 115.410 115.700 0.125 0.000 2.348 265 S HA -0.145 4.325 4.470 -0.000 0.000 0.221 265 S C 1.930 176.601 174.600 0.118 0.000 1.033 265 S CA 1.588 59.862 58.200 0.123 0.000 1.010 265 S CB -0.269 63.030 63.200 0.164 0.000 0.891 265 S HN 0.647 nan 8.310 nan 0.000 0.442 266 K N -0.018 120.442 120.400 0.100 0.000 2.211 266 K HA -0.102 4.218 4.320 -0.000 0.000 0.204 266 K C 1.788 178.462 176.600 0.124 0.000 1.047 266 K CA 1.278 57.620 56.287 0.092 0.000 0.935 266 K CB -0.223 32.311 32.500 0.057 0.000 0.728 266 K HN 0.356 nan 8.250 nan 0.000 0.452 267 F N 1.298 121.277 119.950 0.048 0.000 2.179 267 F HA -0.082 4.445 4.527 -0.000 0.000 0.292 267 F C 2.278 178.106 175.800 0.046 0.000 1.089 267 F CA 1.257 59.293 58.000 0.060 0.000 1.295 267 F CB 0.255 39.322 39.000 0.111 0.000 1.041 267 F HN -0.112 nan 8.300 nan 0.000 0.487 268 E N 0.106 120.416 120.200 0.183 0.000 2.201 268 E HA 0.033 4.383 4.350 -0.000 0.000 0.193 268 E C 0.488 177.086 176.600 -0.004 0.000 0.957 268 E CA 0.181 56.624 56.400 0.071 0.000 0.858 268 E CB -0.120 29.697 29.700 0.194 0.000 0.816 268 E HN 0.167 nan 8.360 nan 0.000 0.475 269 E N 0.535 120.743 120.200 0.013 0.000 2.392 269 E HA 0.039 4.389 4.350 -0.000 0.000 0.259 269 E C 1.473 178.039 176.600 -0.058 0.000 1.108 269 E CA 0.018 56.395 56.400 -0.038 0.000 0.916 269 E CB 0.769 30.446 29.700 -0.038 0.000 0.989 269 E HN 0.223 nan 8.360 nan 0.000 0.432 270 I N 0.752 121.259 120.570 -0.105 0.000 2.202 270 I HA -0.228 3.942 4.170 -0.000 0.000 0.242 270 I C 0.661 176.812 176.117 0.057 0.000 1.091 270 I CA 1.220 62.493 61.300 -0.045 0.000 1.368 270 I CB -0.164 37.806 38.000 -0.051 0.000 1.058 270 I HN 0.431 nan 8.210 nan 0.000 0.410 271 Y N 0.650 120.963 120.300 0.022 0.000 2.315 271 Y HA 0.625 5.175 4.550 -0.000 0.000 0.324 271 Y C -2.975 172.955 175.900 0.050 0.000 1.062 271 Y CA -3.703 54.415 58.100 0.030 0.000 1.159 271 Y CB -0.383 38.092 38.460 0.025 0.000 1.145 271 Y HN -0.165 nan 8.280 nan 0.000 0.442 272 P HA 0.319 nan 4.420 nan 0.000 0.272 272 P C -2.669 174.773 177.300 0.236 0.000 1.240 272 P CA -1.169 62.034 63.100 0.171 0.000 0.791 272 P CB 0.793 32.589 31.700 0.159 0.000 0.978 273 P HA 0.206 nan 4.420 nan 0.000 0.274 273 P C -0.214 177.201 177.300 0.192 0.000 1.237 273 P CA -0.109 63.035 63.100 0.072 0.000 0.793 273 P CB 0.392 31.825 31.700 -0.446 0.000 0.977 274 E N -0.007 120.266 120.200 0.120 0.000 2.390 274 E HA 0.025 4.375 4.350 -0.000 0.000 0.261 274 E C 1.143 177.878 176.600 0.225 0.000 1.076 274 E CA -0.525 55.962 56.400 0.145 0.000 0.905 274 E CB 0.444 30.198 29.700 0.090 0.000 0.984 274 E HN 0.082 nan 8.360 nan 0.000 0.427 275 V N 2.345 122.383 119.914 0.207 0.000 2.278 275 V HA -0.369 3.751 4.120 -0.000 0.000 0.251 275 V C 2.180 178.418 176.094 0.240 0.000 1.062 275 V CA 2.465 64.906 62.300 0.236 0.000 1.038 275 V CB -0.934 30.962 31.823 0.122 0.000 0.646 275 V HN 0.898 nan 8.190 nan 0.000 0.447 276 A N -0.390 122.525 122.820 0.158 0.000 1.940 276 A HA -0.307 4.013 4.320 -0.000 0.000 0.221 276 A C 2.192 179.876 177.584 0.168 0.000 1.190 276 A CA 2.171 54.293 52.037 0.142 0.000 0.647 276 A CB -0.506 18.547 19.000 0.089 0.000 0.821 276 A HN 0.593 nan 8.150 nan 0.000 0.457 277 E N -0.913 119.351 120.200 0.107 0.000 2.077 277 E HA -0.161 4.189 4.350 -0.000 0.000 0.193 277 E C 1.732 178.321 176.600 -0.017 0.000 0.989 277 E CA 1.124 57.537 56.400 0.021 0.000 0.800 277 E CB -0.437 29.111 29.700 -0.254 0.000 0.746 277 E HN 0.765 nan 8.360 nan 0.000 0.452 278 F N 0.362 120.339 119.950 0.045 0.000 2.259 278 F HA -0.117 4.410 4.527 -0.000 0.000 0.298 278 F C 2.409 178.320 175.800 0.185 0.000 1.088 278 F CA 0.459 58.508 58.000 0.081 0.000 1.358 278 F CB -0.265 38.752 39.000 0.029 0.000 1.040 278 F HN -0.149 nan 8.300 nan 0.000 0.505 279 V N -0.987 119.131 119.914 0.341 0.000 2.453 279 V HA -0.291 3.829 4.120 -0.000 0.000 0.247 279 V C 1.995 178.256 176.094 0.277 0.000 1.048 279 V CA 1.595 64.067 62.300 0.287 0.000 1.049 279 V CB -0.881 31.079 31.823 0.228 0.000 0.672 279 V HN 0.366 nan 8.190 nan 0.000 0.457 280 Y N 2.107 122.501 120.300 0.156 0.000 2.089 280 Y HA -0.228 4.322 4.550 -0.000 0.000 0.282 280 Y C 2.278 178.281 175.900 0.172 0.000 1.139 280 Y CA 2.145 60.328 58.100 0.138 0.000 1.123 280 Y CB -0.477 38.058 38.460 0.125 0.000 0.980 280 Y HN 0.352 nan 8.280 nan 0.000 0.493 281 I N -0.387 120.267 120.570 0.140 0.000 3.102 281 I HA -0.133 4.037 4.170 -0.000 0.000 0.278 281 I C 1.277 177.554 176.117 0.267 0.000 1.316 281 I CA 1.794 63.179 61.300 0.142 0.000 1.425 281 I CB -0.919 37.274 38.000 0.320 0.000 1.073 281 I HN 0.421 nan 8.210 nan 0.000 0.503 282 T N -3.975 110.686 114.554 0.178 0.000 3.092 282 T HA 0.156 4.506 4.350 -0.000 0.000 0.258 282 T C 0.561 175.218 174.700 -0.071 0.000 1.031 282 T CA -0.094 62.066 62.100 0.100 0.000 0.925 282 T CB -0.225 68.778 68.868 0.225 0.000 1.036 282 T HN 0.426 nan 8.240 nan 0.000 0.544 283 D N 2.622 122.959 120.400 -0.106 0.000 2.746 283 D HA -0.134 4.506 4.640 -0.000 0.000 0.236 283 D C -0.412 175.835 176.300 -0.088 0.000 1.129 283 D CA 1.028 54.948 54.000 -0.132 0.000 0.691 283 D CB -1.393 39.324 40.800 -0.138 0.000 1.077 283 D HN 0.564 nan 8.370 nan 0.000 0.432 284 D N -1.895 118.490 120.400 -0.025 0.000 2.931 284 D HA -0.260 4.380 4.640 -0.000 0.000 0.228 284 D C 1.485 177.743 176.300 -0.071 0.000 1.180 284 D CA 1.629 55.634 54.000 0.008 0.000 0.784 284 D CB -1.683 39.136 40.800 0.032 0.000 1.093 284 D HN 0.658 nan 8.370 nan 0.000 0.421 285 T N -3.512 110.919 114.554 -0.204 0.000 3.007 285 T HA -0.117 4.233 4.350 -0.000 0.000 0.270 285 T C 0.629 175.033 174.700 -0.494 0.000 1.107 285 T CA 0.839 62.695 62.100 -0.406 0.000 1.118 285 T CB -0.019 68.459 68.868 -0.649 0.000 0.889 285 T HN 0.203 nan 8.240 nan 0.000 0.506 286 Y N 0.476 120.784 120.300 0.013 0.000 2.536 286 Y HA 0.568 5.118 4.550 -0.000 0.000 0.347 286 Y C 0.443 176.369 175.900 0.044 0.000 1.000 286 Y CA -1.654 56.461 58.100 0.025 0.000 1.051 286 Y CB 1.514 39.991 38.460 0.028 0.000 1.259 286 Y HN -0.130 nan 8.280 nan 0.000 0.468 287 T N 1.657 116.342 114.554 0.218 0.000 2.904 287 T HA 0.132 4.482 4.350 -0.000 0.000 0.290 287 T C 1.261 176.040 174.700 0.132 0.000 1.018 287 T CA -0.814 61.370 62.100 0.139 0.000 1.075 287 T CB 1.076 70.006 68.868 0.102 0.000 0.986 287 T HN 0.701 nan 8.240 nan 0.000 0.523 288 K N 1.721 122.188 120.400 0.112 0.000 2.097 288 K HA -0.137 4.183 4.320 -0.000 0.000 0.206 288 K C 2.093 178.739 176.600 0.077 0.000 1.049 288 K CA 1.453 57.801 56.287 0.103 0.000 0.933 288 K CB -0.022 32.534 32.500 0.094 0.000 0.717 288 K HN 0.467 nan 8.250 nan 0.000 0.442 289 K N 0.580 121.021 120.400 0.069 0.000 2.057 289 K HA -0.176 4.144 4.320 -0.000 0.000 0.207 289 K C 2.138 178.766 176.600 0.046 0.000 1.049 289 K CA 1.625 57.945 56.287 0.055 0.000 0.931 289 K CB 0.066 32.597 32.500 0.050 0.000 0.714 289 K HN 0.271 nan 8.250 nan 0.000 0.440 290 Q N -0.075 119.757 119.800 0.053 0.000 2.084 290 Q HA -0.143 4.197 4.340 -0.000 0.000 0.202 290 Q C 2.134 178.119 176.000 -0.024 0.000 0.978 290 Q CA 1.619 57.436 55.803 0.023 0.000 0.844 290 Q CB -0.036 28.735 28.738 0.054 0.000 0.898 290 Q HN 0.136 nan 8.270 nan 0.000 0.426 291 V N 0.979 120.891 119.914 -0.004 0.000 2.255 291 V HA -0.274 3.846 4.120 -0.000 0.000 0.247 291 V C 2.173 178.236 176.094 -0.050 0.000 1.051 291 V CA 1.539 63.815 62.300 -0.040 0.000 1.018 291 V CB -0.523 31.313 31.823 0.022 0.000 0.641 291 V HN 0.282 nan 8.190 nan 0.000 0.445 292 L N -0.240 120.979 121.223 -0.006 0.000 2.127 292 L HA -0.141 4.199 4.340 -0.000 0.000 0.211 292 L C 2.554 179.456 176.870 0.054 0.000 1.089 292 L CA 1.822 56.669 54.840 0.011 0.000 0.757 292 L CB -0.910 41.178 42.059 0.050 0.000 0.899 292 L HN 0.300 nan 8.230 nan 0.000 0.434 293 R N -1.918 118.608 120.500 0.044 0.000 2.093 293 R HA -0.083 4.257 4.340 -0.000 0.000 0.224 293 R C 2.092 178.410 176.300 0.028 0.000 1.101 293 R CA 1.110 57.248 56.100 0.063 0.000 0.979 293 R CB -0.423 29.895 30.300 0.030 0.000 0.877 293 R HN 0.225 nan 8.270 nan 0.000 0.441 294 M N 1.713 121.285 119.600 -0.046 0.000 2.229 294 M HA -0.132 4.348 4.480 -0.000 0.000 0.264 294 M C 2.016 178.240 176.300 -0.128 0.000 1.063 294 M CA 1.621 56.856 55.300 -0.109 0.000 1.114 294 M CB -0.185 32.295 32.600 -0.199 0.000 1.387 294 M HN 0.088 nan 8.290 nan 0.000 0.420 295 E N -1.132 118.991 120.200 -0.129 0.000 2.058 295 E HA -0.277 4.073 4.350 -0.000 0.000 0.194 295 E C 1.990 178.473 176.600 -0.195 0.000 0.997 295 E CA 1.479 57.765 56.400 -0.191 0.000 0.801 295 E CB -0.316 29.257 29.700 -0.211 0.000 0.746 295 E HN 0.632 nan 8.360 nan 0.000 0.450 296 H N 0.064 119.070 119.070 -0.107 0.000 2.321 296 H HA -0.133 4.423 4.556 -0.000 0.000 0.300 296 H C 2.317 177.591 175.328 -0.090 0.000 1.087 296 H CA 1.511 57.502 56.048 -0.095 0.000 1.319 296 H CB -0.195 29.543 29.762 -0.039 0.000 1.379 296 H HN 0.232 nan 8.280 nan 0.000 0.501 297 L N 0.726 122.003 121.223 0.091 0.000 2.042 297 L HA -0.147 4.193 4.340 -0.000 0.000 0.210 297 L C 2.458 179.420 176.870 0.154 0.000 1.076 297 L CA 1.146 56.051 54.840 0.108 0.000 0.749 297 L CB -0.752 41.389 42.059 0.138 0.000 0.893 297 L HN -0.019 nan 8.230 nan 0.000 0.432 298 V N -0.729 119.226 119.914 0.068 0.000 2.358 298 V HA -0.288 3.832 4.120 -0.000 0.000 0.246 298 V C 2.571 178.597 176.094 -0.114 0.000 1.047 298 V CA 1.798 64.145 62.300 0.078 0.000 1.035 298 V CB -0.513 31.205 31.823 -0.176 0.000 0.658 298 V HN 0.411 nan 8.190 nan 0.000 0.452 299 L N -0.054 120.991 121.223 -0.297 0.000 2.042 299 L HA -0.236 4.104 4.340 -0.000 0.000 0.210 299 L C 2.647 179.204 176.870 -0.521 0.000 1.076 299 L CA 2.114 56.584 54.840 -0.617 0.000 0.749 299 L CB -0.525 41.002 42.059 -0.886 0.000 0.893 299 L HN 0.354 nan 8.230 nan 0.000 0.432 300 K N -0.034 120.223 120.400 -0.237 0.000 2.025 300 K HA -0.156 4.164 4.320 -0.000 0.000 0.207 300 K C 1.942 178.500 176.600 -0.070 0.000 1.049 300 K CA 1.626 57.867 56.287 -0.077 0.000 0.933 300 K CB -0.004 32.502 32.500 0.011 0.000 0.714 300 K HN 0.099 nan 8.250 nan 0.000 0.438 301 V N 1.853 121.725 119.914 -0.069 0.000 2.407 301 V HA -0.205 3.915 4.120 -0.000 0.000 0.248 301 V C 2.159 178.185 176.094 -0.113 0.000 1.055 301 V CA 1.412 63.639 62.300 -0.123 0.000 1.049 301 V CB -0.331 31.331 31.823 -0.267 0.000 0.662 301 V HN 0.332 nan 8.190 nan 0.000 0.455 302 L N 0.779 121.934 121.223 -0.112 0.000 2.599 302 L HA 0.041 4.381 4.340 -0.000 0.000 0.230 302 L C 1.439 178.248 176.870 -0.101 0.000 1.141 302 L CA 0.891 55.654 54.840 -0.127 0.000 0.877 302 L CB -0.965 40.966 42.059 -0.213 0.000 1.009 302 L HN 0.708 nan 8.230 nan 0.000 0.447 303 T N -3.949 110.564 114.554 -0.069 0.000 3.946 303 T HA -0.336 4.014 4.350 -0.000 0.000 0.356 303 T C 0.429 175.250 174.700 0.202 0.000 0.758 303 T CA 0.745 62.890 62.100 0.076 0.000 1.911 303 T CB -2.702 66.204 68.868 0.063 0.000 1.835 303 T HN 0.365 nan 8.240 nan 0.000 0.807 304 F N -1.027 118.874 119.950 -0.082 0.000 2.935 304 F HA -0.179 4.348 4.527 -0.000 0.000 0.317 304 F C 0.697 176.432 175.800 -0.107 0.000 0.699 304 F CA 1.403 59.347 58.000 -0.093 0.000 1.127 304 F CB -1.520 37.452 39.000 -0.046 0.000 1.491 304 F HN 0.543 nan 8.300 nan 0.000 0.337 305 D N 2.254 122.660 120.400 0.009 0.000 2.551 305 D HA 0.238 4.878 4.640 -0.000 0.000 0.223 305 D C 1.341 177.557 176.300 -0.139 0.000 1.144 305 D CA -0.003 53.982 54.000 -0.025 0.000 1.025 305 D CB 0.120 40.915 40.800 -0.009 0.000 1.085 305 D HN 0.351 nan 8.370 nan 0.000 0.506 306 L N 0.208 121.297 121.223 -0.223 0.000 2.446 306 L HA 0.105 4.445 4.340 -0.000 0.000 0.219 306 L C 1.575 178.144 176.870 -0.501 0.000 1.116 306 L CA 0.152 54.731 54.840 -0.435 0.000 0.844 306 L CB 0.011 41.713 42.059 -0.596 0.000 0.970 306 L HN 0.136 nan 8.230 nan 0.000 0.457 307 A N 1.484 124.076 122.820 -0.381 0.000 3.051 307 A HA 0.497 4.817 4.320 -0.000 0.000 0.257 307 A C 0.734 178.273 177.584 -0.075 0.000 1.785 307 A CA -0.107 51.794 52.037 -0.227 0.000 1.420 307 A CB -0.836 18.254 19.000 0.150 0.000 1.063 307 A HN 0.231 nan 8.150 nan 0.000 0.630 308 A N 2.115 124.887 122.820 -0.079 0.000 2.328 308 A HA 0.625 4.945 4.320 -0.000 0.000 0.284 308 A C -2.542 175.028 177.584 -0.024 0.000 1.160 308 A CA -1.549 50.475 52.037 -0.022 0.000 0.818 308 A CB 0.000 19.017 19.000 0.028 0.000 1.087 308 A HN 0.427 nan 8.150 nan 0.000 0.504 309 P HA 0.201 nan 4.420 nan 0.000 0.267 309 P C 0.138 177.469 177.300 0.051 0.000 1.205 309 P CA 0.354 63.434 63.100 -0.033 0.000 0.765 309 P CB 0.842 32.544 31.700 0.004 0.000 0.828 310 T N -1.181 113.378 114.554 0.008 0.000 2.950 310 T HA 0.280 4.630 4.350 -0.000 0.000 0.288 310 T C 1.053 175.832 174.700 0.131 0.000 1.035 310 T CA -0.722 61.419 62.100 0.067 0.000 1.028 310 T CB 0.714 69.576 68.868 -0.010 0.000 1.109 310 T HN -0.037 nan 8.240 nan 0.000 0.514 311 V N 1.673 121.681 119.914 0.158 0.000 2.407 311 V HA -0.137 3.983 4.120 -0.000 0.000 0.248 311 V C 2.823 178.901 176.094 -0.026 0.000 1.055 311 V CA 2.361 64.751 62.300 0.151 0.000 1.049 311 V CB -1.219 30.706 31.823 0.170 0.000 0.662 311 V HN 1.000 nan 8.190 nan 0.000 0.455 312 N N 0.002 118.509 118.700 -0.320 0.000 2.149 312 N HA -0.218 4.522 4.740 -0.000 0.000 0.188 312 N C 1.884 177.231 175.510 -0.271 0.000 1.019 312 N CA 1.788 54.591 53.050 -0.412 0.000 0.857 312 N CB -0.131 37.892 38.487 -0.772 0.000 0.997 312 N HN 0.577 nan 8.380 nan 0.000 0.426 313 Q N -1.128 118.521 119.800 -0.252 0.000 2.016 313 Q HA -0.084 4.256 4.340 -0.000 0.000 0.200 313 Q C 1.816 177.562 176.000 -0.423 0.000 0.978 313 Q CA 1.526 57.136 55.803 -0.321 0.000 0.833 313 Q CB -0.252 28.262 28.738 -0.373 0.000 0.895 313 Q HN 0.433 nan 8.270 nan 0.000 0.427 314 F N 0.724 120.464 119.950 -0.349 0.000 2.202 314 F HA -0.222 4.304 4.527 -0.000 0.000 0.301 314 F C 2.054 177.300 175.800 -0.924 0.000 1.082 314 F CA 0.897 58.538 58.000 -0.597 0.000 1.313 314 F CB -0.167 38.558 39.000 -0.458 0.000 1.024 314 F HN 0.050 nan 8.300 nan 0.000 0.495 315 L N -0.785 120.164 121.223 -0.457 0.000 2.017 315 L HA -0.248 4.092 4.340 -0.000 0.000 0.208 315 L C 2.453 178.597 176.870 -1.210 0.000 1.073 315 L CA 1.666 56.076 54.840 -0.715 0.000 0.745 315 L CB -1.154 40.563 42.059 -0.570 0.000 0.894 315 L HN 0.112 nan 8.230 nan 0.000 0.432 316 T N -0.798 113.283 114.554 -0.787 0.000 2.653 316 T HA -0.255 4.095 4.350 -0.000 0.000 0.268 316 T C 1.890 176.413 174.700 -0.295 0.000 1.035 316 T CA 1.438 63.274 62.100 -0.439 0.000 1.154 316 T CB -0.175 68.555 68.868 -0.231 0.000 0.862 316 T HN 0.347 nan 8.240 nan 0.000 0.441 317 Q N -0.104 119.490 119.800 -0.344 0.000 2.119 317 Q HA -0.070 4.270 4.340 -0.000 0.000 0.201 317 Q C 2.173 178.172 176.000 -0.002 0.000 0.972 317 Q CA 1.348 57.046 55.803 -0.175 0.000 0.847 317 Q CB -0.502 28.129 28.738 -0.178 0.000 0.903 317 Q HN 0.642 nan 8.270 nan 0.000 0.433 318 Y N -0.402 119.811 120.300 -0.146 0.000 2.314 318 Y HA -0.101 4.449 4.550 -0.000 0.000 0.293 318 Y C 2.093 177.903 175.900 -0.150 0.000 1.129 318 Y CA -0.106 57.850 58.100 -0.240 0.000 1.201 318 Y CB -0.784 37.308 38.460 -0.613 0.000 0.999 318 Y HN 0.010 nan 8.280 nan 0.000 0.541 319 F N 0.032 119.977 119.950 -0.008 0.000 2.236 319 F HA -0.199 4.328 4.527 -0.000 0.000 0.302 319 F C 1.995 177.832 175.800 0.062 0.000 1.073 319 F CA 0.638 58.676 58.000 0.063 0.000 1.336 319 F CB -1.466 37.592 39.000 0.097 0.000 1.040 319 F HN 0.067 nan 8.300 nan 0.000 0.507 320 L N -1.204 120.131 121.223 0.186 0.000 2.275 320 L HA -0.175 4.165 4.340 -0.000 0.000 0.215 320 L C 1.899 178.706 176.870 -0.105 0.000 1.119 320 L CA 1.008 55.855 54.840 0.012 0.000 0.790 320 L CB -0.836 41.175 42.059 -0.081 0.000 0.919 320 L HN 0.203 nan 8.230 nan 0.000 0.443 321 H N 0.093 119.212 119.070 0.080 0.000 2.547 321 H HA 0.166 4.722 4.556 -0.000 0.000 0.274 321 H C 0.555 175.952 175.328 0.114 0.000 1.024 321 H CA 0.036 56.111 56.048 0.045 0.000 1.155 321 H CB 0.119 29.851 29.762 -0.050 0.000 1.344 321 H HN 0.520 nan 8.280 nan 0.000 0.598 322 Q N 1.266 121.213 119.800 0.244 0.000 2.443 322 Q HA 0.105 4.445 4.340 -0.000 0.000 0.232 322 Q C 0.325 176.410 176.000 0.141 0.000 1.026 322 Q CA -0.001 55.952 55.803 0.250 0.000 0.924 322 Q CB 0.742 29.625 28.738 0.242 0.000 1.256 322 Q HN 0.471 nan 8.270 nan 0.000 0.519 323 Q N -0.082 119.788 119.800 0.117 0.000 3.605 323 Q HA 0.391 4.731 4.340 -0.000 0.000 0.222 323 Q C -2.549 173.483 176.000 0.053 0.000 0.915 323 Q CA -1.198 54.649 55.803 0.072 0.000 0.731 323 Q CB 0.591 29.370 28.738 0.067 0.000 1.423 323 Q HN 0.419 nan 8.270 nan 0.000 0.446 324 P HA 0.563 nan 4.420 nan 0.000 0.346 324 P C -0.574 176.761 177.300 0.058 0.000 1.306 324 P CA -0.526 62.602 63.100 0.046 0.000 0.778 324 P CB 0.444 32.161 31.700 0.028 0.000 1.710 325 A N 0.600 123.447 122.820 0.045 0.000 2.388 325 A HA 0.281 4.601 4.320 -0.000 0.000 0.257 325 A C 0.323 177.918 177.584 0.018 0.000 1.095 325 A CA -0.276 51.782 52.037 0.035 0.000 0.791 325 A CB -0.583 18.428 19.000 0.018 0.000 1.029 325 A HN 0.576 nan 8.150 nan 0.000 0.489 326 N N 2.302 121.004 118.700 0.004 0.000 2.682 326 N HA 0.089 4.829 4.740 -0.000 0.000 0.252 326 N C 0.177 175.680 175.510 -0.012 0.000 1.081 326 N CA -0.438 52.615 53.050 0.006 0.000 0.844 326 N CB 0.912 39.407 38.487 0.012 0.000 1.167 326 N HN 0.521 nan 8.380 nan 0.000 0.523 327 C N 2.136 121.447 119.300 0.018 0.000 2.409 327 C HA -0.041 4.419 4.460 -0.000 0.000 0.305 327 C C 2.231 177.274 174.990 0.087 0.000 1.488 327 C CA 0.695 59.730 59.018 0.029 0.000 1.765 327 C CB -0.989 26.821 27.740 0.117 0.000 1.649 327 C HN 0.671 nan 8.230 nan 0.000 0.581 328 K N 0.062 120.548 120.400 0.143 0.000 2.244 328 K HA 0.025 4.345 4.320 -0.000 0.000 0.200 328 K C 1.847 178.500 176.600 0.089 0.000 1.052 328 K CA 0.590 56.997 56.287 0.201 0.000 0.980 328 K CB 0.113 32.723 32.500 0.183 0.000 0.838 328 K HN 0.267 nan 8.250 nan 0.000 0.481 329 V N 2.228 122.163 119.914 0.035 0.000 2.343 329 V HA -0.227 3.893 4.120 -0.000 0.000 0.247 329 V C 1.873 177.997 176.094 0.050 0.000 1.051 329 V CA 1.879 64.191 62.300 0.019 0.000 1.036 329 V CB -0.389 31.422 31.823 -0.020 0.000 0.654 329 V HN 0.366 nan 8.190 nan 0.000 0.451 330 E N 0.198 120.348 120.200 -0.082 0.000 2.031 330 E HA -0.189 4.161 4.350 -0.000 0.000 0.193 330 E C 2.414 179.101 176.600 0.145 0.000 0.994 330 E CA 1.645 57.925 56.400 -0.201 0.000 0.800 330 E CB -0.305 28.978 29.700 -0.695 0.000 0.752 330 E HN 0.475 nan 8.360 nan 0.000 0.447 331 S N 0.916 116.680 115.700 0.107 0.000 2.400 331 S HA -0.144 4.326 4.470 -0.000 0.000 0.232 331 S C 1.864 176.685 174.600 0.369 0.000 1.025 331 S CA 0.689 59.053 58.200 0.273 0.000 0.993 331 S CB -0.141 63.123 63.200 0.108 0.000 0.808 331 S HN 0.131 nan 8.310 nan 0.000 0.478 332 L N 1.657 123.020 121.223 0.234 0.000 2.068 332 L HA 0.169 4.509 4.340 -0.000 0.000 0.204 332 L C 2.333 179.308 176.870 0.174 0.000 1.076 332 L CA 1.734 56.690 54.840 0.193 0.000 0.753 332 L CB -1.035 41.086 42.059 0.103 0.000 0.910 332 L HN 0.215 nan 8.230 nan 0.000 0.439 333 A N -0.693 122.261 122.820 0.224 0.000 1.972 333 A HA -0.197 4.123 4.320 -0.000 0.000 0.219 333 A C 2.197 179.914 177.584 0.223 0.000 1.169 333 A CA 1.977 54.170 52.037 0.259 0.000 0.635 333 A CB -0.521 18.794 19.000 0.524 0.000 0.810 333 A HN 0.477 nan 8.150 nan 0.000 0.446 334 M N -1.741 118.048 119.600 0.314 0.000 2.099 334 M HA -0.053 4.427 4.480 -0.000 0.000 0.262 334 M C 2.137 178.425 176.300 -0.021 0.000 1.067 334 M CA 1.265 56.736 55.300 0.285 0.000 1.124 334 M CB -1.378 31.535 32.600 0.520 0.000 1.353 334 M HN 0.561 nan 8.290 nan 0.000 0.410 335 F N 1.672 121.385 119.950 -0.395 0.000 2.095 335 F HA -0.209 4.318 4.527 -0.000 0.000 0.298 335 F C 2.052 177.523 175.800 -0.548 0.000 1.104 335 F CA 1.616 59.004 58.000 -1.020 0.000 1.232 335 F CB -0.648 37.908 39.000 -0.739 0.000 0.987 335 F HN 0.017 nan 8.300 nan 0.000 0.475 336 L N -0.161 120.703 121.223 -0.599 0.000 2.046 336 L HA -0.122 4.218 4.340 -0.000 0.000 0.208 336 L C 2.803 179.402 176.870 -0.451 0.000 1.077 336 L CA 1.372 55.849 54.840 -0.606 0.000 0.747 336 L CB -1.681 40.164 42.059 -0.357 0.000 0.896 336 L HN 0.355 nan 8.230 nan 0.000 0.432 337 G N -0.535 108.115 108.800 -0.250 0.000 2.422 337 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.218 337 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.218 337 G C 1.477 176.271 174.900 -0.177 0.000 1.140 337 G CA 0.615 45.628 45.100 -0.144 0.000 0.775 337 G HN 0.413 nan 8.290 nan 0.000 0.545 338 E N -0.248 119.813 120.200 -0.231 0.000 2.274 338 E HA 0.072 4.422 4.350 -0.000 0.000 0.194 338 E C 2.349 178.715 176.600 -0.391 0.000 0.996 338 E CA 0.146 56.378 56.400 -0.281 0.000 0.840 338 E CB -0.129 29.435 29.700 -0.226 0.000 0.772 338 E HN 0.427 nan 8.360 nan 0.000 0.491 339 L N 0.408 121.314 121.223 -0.529 0.000 2.179 339 L HA -0.103 4.237 4.340 -0.000 0.000 0.208 339 L C 2.596 179.228 176.870 -0.396 0.000 1.096 339 L CA 1.124 55.662 54.840 -0.503 0.000 0.779 339 L CB -0.385 41.288 42.059 -0.643 0.000 0.922 339 L HN 0.252 nan 8.230 nan 0.000 0.443 340 S N 0.209 115.605 115.700 -0.507 0.000 2.399 340 S HA -0.177 4.293 4.470 -0.000 0.000 0.231 340 S C 1.944 176.379 174.600 -0.275 0.000 1.022 340 S CA 0.798 58.584 58.200 -0.689 0.000 0.983 340 S CB -0.741 61.875 63.200 -0.974 0.000 0.803 340 S HN 0.356 nan 8.310 nan 0.000 0.480 341 L N 0.688 121.762 121.223 -0.248 0.000 2.137 341 L HA -0.133 4.207 4.340 -0.000 0.000 0.213 341 L C 2.570 179.399 176.870 -0.068 0.000 1.085 341 L CA 1.130 55.871 54.840 -0.164 0.000 0.760 341 L CB -0.773 41.126 42.059 -0.267 0.000 0.893 341 L HN 0.348 nan 8.230 nan 0.000 0.434 342 I N -0.410 120.113 120.570 -0.079 0.000 2.163 342 I HA -0.157 4.013 4.170 -0.000 0.000 0.240 342 I C 0.498 176.665 176.117 0.085 0.000 1.081 342 I CA 1.248 62.539 61.300 -0.015 0.000 1.353 342 I CB -0.668 37.267 38.000 -0.108 0.000 1.054 342 I HN 0.214 nan 8.210 nan 0.000 0.407 343 D N 1.655 122.147 120.400 0.155 0.000 2.456 343 D HA 0.320 4.960 4.640 -0.000 0.000 0.219 343 D C 1.132 177.550 176.300 0.197 0.000 1.126 343 D CA 0.010 54.132 54.000 0.204 0.000 0.890 343 D CB 1.653 42.606 40.800 0.254 0.000 1.025 343 D HN 0.069 nan 8.370 nan 0.000 0.511 344 A N 2.373 125.257 122.820 0.106 0.000 1.972 344 A HA -0.223 4.097 4.320 -0.000 0.000 0.219 344 A C 1.893 179.465 177.584 -0.020 0.000 1.169 344 A CA 0.996 53.067 52.037 0.058 0.000 0.635 344 A CB -0.148 18.851 19.000 -0.001 0.000 0.810 344 A HN 0.417 nan 8.150 nan 0.000 0.446 345 D N -0.016 120.364 120.400 -0.033 0.000 2.248 345 D HA -0.185 4.455 4.640 -0.000 0.000 0.191 345 D C -0.322 175.884 176.300 -0.156 0.000 1.013 345 D CA 2.296 56.245 54.000 -0.085 0.000 0.883 345 D CB -0.345 40.423 40.800 -0.053 0.000 0.915 345 D HN 0.492 nan 8.370 nan 0.000 0.448 346 P HA 0.073 nan 4.420 nan 0.000 0.302 346 P C 1.115 178.134 177.300 -0.467 0.000 1.237 346 P CA 0.157 63.022 63.100 -0.393 0.000 0.956 346 P CB 0.015 31.415 31.700 -0.500 0.000 1.466 347 Y N 0.315 120.638 120.300 0.039 0.000 2.420 347 Y HA 0.145 4.695 4.550 -0.000 0.000 0.292 347 Y C 2.389 178.304 175.900 0.025 0.000 1.119 347 Y CA 0.311 58.472 58.100 0.102 0.000 1.229 347 Y CB -0.469 38.051 38.460 0.101 0.000 1.026 347 Y HN -0.252 nan 8.280 nan 0.000 0.554 348 L N 1.077 122.343 121.223 0.071 0.000 2.450 348 L HA -0.209 4.131 4.340 -0.000 0.000 0.224 348 L C 1.860 178.704 176.870 -0.044 0.000 1.149 348 L CA 1.328 56.194 54.840 0.044 0.000 0.816 348 L CB -0.393 41.678 42.059 0.020 0.000 0.932 348 L HN 0.343 nan 8.230 nan 0.000 0.449 349 K N -1.245 119.034 120.400 -0.202 0.000 2.437 349 K HA 0.026 4.346 4.320 -0.000 0.000 0.198 349 K C -0.486 175.844 176.600 -0.451 0.000 1.024 349 K CA -0.038 56.040 56.287 -0.348 0.000 1.148 349 K CB 0.095 32.315 32.500 -0.467 0.000 0.860 349 K HN 0.121 nan 8.250 nan 0.000 0.515 350 Y N 0.927 121.239 120.300 0.021 0.000 2.409 350 Y HA 0.351 4.901 4.550 -0.000 0.000 0.343 350 Y C 0.005 175.905 175.900 -0.000 0.000 0.973 350 Y CA -1.365 56.737 58.100 0.003 0.000 1.064 350 Y CB 1.700 40.186 38.460 0.044 0.000 1.207 350 Y HN -0.172 nan 8.280 nan 0.000 0.452 351 L N 4.861 126.159 121.223 0.126 0.000 2.439 351 L HA 0.141 4.481 4.340 -0.000 0.000 0.269 351 L C -1.551 175.327 176.870 0.012 0.000 1.179 351 L CA -1.509 53.360 54.840 0.048 0.000 0.828 351 L CB 0.799 42.861 42.059 0.006 0.000 1.106 351 L HN 0.467 nan 8.230 nan 0.000 0.467 352 P HA -0.207 nan 4.420 nan 0.000 0.216 352 P C 1.577 178.743 177.300 -0.223 0.000 1.150 352 P CA 1.502 64.601 63.100 -0.001 0.000 0.843 352 P CB 0.153 31.943 31.700 0.150 0.000 0.787 353 S N -1.725 113.581 115.700 -0.658 0.000 2.419 353 S HA -0.103 4.367 4.470 -0.000 0.000 0.233 353 S C 1.891 176.463 174.600 -0.047 0.000 1.016 353 S CA 1.276 58.943 58.200 -0.890 0.000 0.974 353 S CB -1.515 61.098 63.200 -0.979 0.000 0.786 353 S HN -0.034 nan 8.310 nan 0.000 0.492 354 V N 1.829 121.693 119.914 -0.083 0.000 2.331 354 V HA 0.040 4.160 4.120 -0.000 0.000 0.242 354 V C 2.468 178.467 176.094 -0.158 0.000 1.034 354 V CA 1.378 63.576 62.300 -0.171 0.000 1.027 354 V CB -0.607 31.081 31.823 -0.224 0.000 0.667 354 V HN 0.460 nan 8.190 nan 0.000 0.457 355 I N 0.782 121.295 120.570 -0.094 0.000 2.194 355 I HA -0.305 3.865 4.170 -0.000 0.000 0.246 355 I C 2.676 178.772 176.117 -0.036 0.000 1.093 355 I CA 1.710 62.950 61.300 -0.099 0.000 1.355 355 I CB -0.597 37.377 38.000 -0.044 0.000 1.046 355 I HN 0.325 nan 8.210 nan 0.000 0.413 356 A N 0.914 123.774 122.820 0.067 0.000 1.902 356 A HA -0.133 4.187 4.320 -0.000 0.000 0.217 356 A C 2.445 180.233 177.584 0.339 0.000 1.181 356 A CA 1.913 54.093 52.037 0.238 0.000 0.623 356 A CB -1.374 17.819 19.000 0.321 0.000 0.818 356 A HN 0.472 nan 8.150 nan 0.000 0.443 357 G N -0.541 108.370 108.800 0.184 0.000 2.418 357 G HA2 0.008 3.968 3.960 -0.000 0.000 0.217 357 G HA3 0.008 3.968 3.960 -0.000 0.000 0.217 357 G C 1.751 176.455 174.900 -0.328 0.000 1.158 357 G CA 1.517 46.455 45.100 -0.269 0.000 0.771 357 G HN 0.777 nan 8.290 nan 0.000 0.545 358 A N 1.397 124.070 122.820 -0.244 0.000 1.845 358 A HA 0.228 4.548 4.320 -0.000 0.000 0.215 358 A C 2.875 180.444 177.584 -0.024 0.000 1.195 358 A CA 2.535 54.455 52.037 -0.196 0.000 0.616 358 A CB -1.083 17.784 19.000 -0.222 0.000 0.832 358 A HN 0.899 nan 8.150 nan 0.000 0.443 359 A N -1.341 121.492 122.820 0.021 0.000 1.948 359 A HA -0.114 4.206 4.320 -0.000 0.000 0.220 359 A C 2.057 179.769 177.584 0.214 0.000 1.177 359 A CA 1.898 53.979 52.037 0.074 0.000 0.636 359 A CB -0.737 18.306 19.000 0.072 0.000 0.815 359 A HN 0.671 nan 8.150 nan 0.000 0.449 360 F N 0.154 120.221 119.950 0.195 0.000 2.039 360 F HA -0.166 4.361 4.527 -0.000 0.000 0.294 360 F C 2.450 178.426 175.800 0.293 0.000 1.130 360 F CA 2.172 60.370 58.000 0.331 0.000 1.189 360 F CB -0.771 38.528 39.000 0.499 0.000 0.983 360 F HN 0.530 nan 8.300 nan 0.000 0.471 361 H N 0.285 119.427 119.070 0.121 0.000 2.319 361 H HA -0.202 4.354 4.556 -0.000 0.000 0.297 361 H C 2.250 177.559 175.328 -0.032 0.000 1.097 361 H CA 2.156 58.211 56.048 0.011 0.000 1.285 361 H CB -0.701 29.075 29.762 0.024 0.000 1.368 361 H HN 0.401 nan 8.280 nan 0.000 0.495 362 L N 1.151 122.420 121.223 0.076 0.000 2.079 362 L HA -0.097 4.243 4.340 -0.000 0.000 0.210 362 L C 2.722 179.588 176.870 -0.007 0.000 1.081 362 L CA 1.991 56.861 54.840 0.050 0.000 0.752 362 L CB -1.029 41.076 42.059 0.077 0.000 0.896 362 L HN 0.384 nan 8.230 nan 0.000 0.433 363 A N -1.174 121.619 122.820 -0.045 0.000 1.874 363 A HA -0.125 4.195 4.320 -0.000 0.000 0.214 363 A C 2.177 179.700 177.584 -0.102 0.000 1.189 363 A CA 1.412 53.424 52.037 -0.041 0.000 0.615 363 A CB -0.889 18.119 19.000 0.013 0.000 0.830 363 A HN 0.396 nan 8.150 nan 0.000 0.443 364 L N -1.648 119.425 121.223 -0.251 0.000 2.127 364 L HA -0.162 4.178 4.340 -0.000 0.000 0.211 364 L C 2.233 179.019 176.870 -0.140 0.000 1.089 364 L CA 1.950 56.626 54.840 -0.273 0.000 0.757 364 L CB -0.725 41.055 42.059 -0.465 0.000 0.899 364 L HN 0.535 nan 8.230 nan 0.000 0.434 365 Y N -0.331 119.767 120.300 -0.336 0.000 2.153 365 Y HA -0.177 4.373 4.550 -0.000 0.000 0.289 365 Y C 2.524 178.347 175.900 -0.128 0.000 1.127 365 Y CA 2.022 59.960 58.100 -0.271 0.000 1.131 365 Y CB -0.736 37.495 38.460 -0.382 0.000 0.995 365 Y HN 0.145 nan 8.280 nan 0.000 0.505 366 T N -0.435 114.085 114.554 -0.058 0.000 2.684 366 T HA -0.170 4.180 4.350 -0.000 0.000 0.267 366 T C 2.027 176.678 174.700 -0.081 0.000 1.036 366 T CA 1.975 64.036 62.100 -0.065 0.000 1.148 366 T CB -0.690 68.239 68.868 0.102 0.000 0.863 366 T HN 0.178 nan 8.240 nan 0.000 0.436 367 V N 1.218 121.101 119.914 -0.052 0.000 2.649 367 V HA 0.014 4.134 4.120 -0.000 0.000 0.248 367 V C 2.294 178.352 176.094 -0.060 0.000 1.054 367 V CA 1.754 64.031 62.300 -0.039 0.000 1.073 367 V CB -0.284 31.532 31.823 -0.011 0.000 0.699 367 V HN 0.728 nan 8.190 nan 0.000 0.463 368 T N -3.742 110.764 114.554 -0.079 0.000 3.332 368 T HA 0.358 4.708 4.350 -0.000 0.000 0.304 368 T C 1.348 176.002 174.700 -0.076 0.000 0.971 368 T CA 0.683 62.744 62.100 -0.065 0.000 0.954 368 T CB 0.532 69.379 68.868 -0.036 0.000 1.175 368 T HN 0.770 nan 8.240 nan 0.000 0.519 369 G N 1.609 110.316 108.800 -0.154 0.000 2.200 369 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.268 369 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.268 369 G C -0.042 174.894 174.900 0.060 0.000 0.986 369 G CA 0.889 45.891 45.100 -0.164 0.000 0.677 369 G HN 0.729 nan 8.290 nan 0.000 0.532 370 Q N -0.208 119.622 119.800 0.050 0.000 2.256 370 Q HA 0.669 5.009 4.340 -0.000 0.000 0.232 370 Q C 0.226 176.276 176.000 0.084 0.000 0.965 370 Q CA -0.200 55.650 55.803 0.078 0.000 0.908 370 Q CB 1.333 30.091 28.738 0.033 0.000 1.209 370 Q HN 0.275 nan 8.270 nan 0.000 0.489 371 S N -0.386 115.392 115.700 0.130 0.000 2.786 371 S HA 0.310 4.780 4.470 -0.000 0.000 0.307 371 S C -1.231 173.604 174.600 0.392 0.000 1.121 371 S CA -0.838 57.509 58.200 0.245 0.000 0.975 371 S CB 0.556 63.956 63.200 0.333 0.000 1.220 371 S HN 0.618 nan 8.310 nan 0.000 0.550 372 W N 5.573 127.114 121.300 0.402 0.000 2.613 372 W HA 0.059 4.719 4.660 -0.000 0.000 0.342 372 W C -2.435 174.171 176.519 0.145 0.000 1.416 372 W CA -1.209 56.278 57.345 0.236 0.000 1.335 372 W CB 0.103 29.630 29.460 0.112 0.000 1.396 372 W HN 0.334 nan 8.180 nan 0.000 0.572 373 P HA -0.114 nan 4.420 nan 0.000 0.269 373 P C 0.315 177.461 177.300 -0.257 0.000 1.209 373 P CA 0.462 63.503 63.100 -0.099 0.000 0.776 373 P CB 1.116 32.792 31.700 -0.040 0.000 0.876 374 E N 2.452 122.576 120.200 -0.126 0.000 2.118 374 E HA -0.191 4.159 4.350 -0.000 0.000 0.195 374 E C 1.905 178.390 176.600 -0.191 0.000 0.992 374 E CA 2.165 58.490 56.400 -0.124 0.000 0.804 374 E CB -0.737 28.934 29.700 -0.048 0.000 0.741 374 E HN 0.508 nan 8.360 nan 0.000 0.458 375 S N -0.127 115.462 115.700 -0.185 0.000 2.370 375 S HA -0.182 4.288 4.470 -0.000 0.000 0.226 375 S C 2.125 176.451 174.600 -0.456 0.000 1.033 375 S CA 1.331 59.410 58.200 -0.201 0.000 1.011 375 S CB -0.648 62.533 63.200 -0.031 0.000 0.852 375 S HN 0.331 nan 8.310 nan 0.000 0.457 376 L N 0.698 121.506 121.223 -0.692 0.000 2.072 376 L HA 0.055 4.395 4.340 -0.000 0.000 0.205 376 L C 2.637 179.086 176.870 -0.702 0.000 1.079 376 L CA 1.069 55.320 54.840 -0.982 0.000 0.752 376 L CB -0.553 40.538 42.059 -1.612 0.000 0.906 376 L HN 0.309 nan 8.230 nan 0.000 0.436 377 I N -0.513 119.712 120.570 -0.575 0.000 2.208 377 I HA -0.339 3.831 4.170 -0.000 0.000 0.245 377 I C 2.799 178.851 176.117 -0.107 0.000 1.097 377 I CA 1.378 62.586 61.300 -0.153 0.000 1.363 377 I CB -0.335 37.645 38.000 -0.034 0.000 1.051 377 I HN 0.234 nan 8.210 nan 0.000 0.413 378 R N 0.663 121.067 120.500 -0.160 0.000 2.075 378 R HA -0.168 4.172 4.340 -0.000 0.000 0.232 378 R C 2.381 178.602 176.300 -0.132 0.000 1.126 378 R CA 1.266 57.301 56.100 -0.108 0.000 0.963 378 R CB -0.134 30.110 30.300 -0.093 0.000 0.858 378 R HN 0.259 nan 8.270 nan 0.000 0.435 379 K N 0.063 120.323 120.400 -0.234 0.000 2.148 379 K HA -0.097 4.223 4.320 -0.000 0.000 0.204 379 K C 1.683 178.132 176.600 -0.251 0.000 1.050 379 K CA 1.811 57.941 56.287 -0.261 0.000 0.942 379 K CB 0.124 32.379 32.500 -0.408 0.000 0.724 379 K HN 0.243 nan 8.250 nan 0.000 0.446 380 T N -4.373 110.039 114.554 -0.235 0.000 3.014 380 T HA 0.219 4.569 4.350 -0.000 0.000 0.250 380 T C 1.414 175.932 174.700 -0.303 0.000 1.060 380 T CA 0.617 62.569 62.100 -0.246 0.000 1.040 380 T CB 0.485 69.190 68.868 -0.271 0.000 0.971 380 T HN 0.360 nan 8.240 nan 0.000 0.497 381 G N 0.805 109.549 108.800 -0.092 0.000 2.205 381 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.261 381 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.261 381 G C 0.060 175.088 174.900 0.213 0.000 0.980 381 G CA 0.255 45.376 45.100 0.033 0.000 0.632 381 G HN 0.709 nan 8.290 nan 0.000 0.533 382 Y N 2.294 122.704 120.300 0.183 0.000 2.335 382 Y HA 0.438 4.988 4.550 -0.000 0.000 0.331 382 Y C 1.460 177.515 175.900 0.259 0.000 1.094 382 Y CA -0.303 57.902 58.100 0.174 0.000 1.253 382 Y CB 0.951 39.501 38.460 0.150 0.000 1.203 382 Y HN 0.249 nan 8.280 nan 0.000 0.508 383 T N 0.021 114.741 114.554 0.275 0.000 2.927 383 T HA 0.151 4.501 4.350 -0.000 0.000 0.281 383 T C 0.761 175.505 174.700 0.073 0.000 0.998 383 T CA -0.964 61.259 62.100 0.205 0.000 1.019 383 T CB 1.451 70.381 68.868 0.102 0.000 1.061 383 T HN 0.559 nan 8.240 nan 0.000 0.518 384 L N 0.646 121.916 121.223 0.078 0.000 2.042 384 L HA 0.016 4.356 4.340 -0.000 0.000 0.210 384 L C 2.554 179.309 176.870 -0.192 0.000 1.076 384 L CA 2.070 56.825 54.840 -0.142 0.000 0.749 384 L CB -1.393 40.614 42.059 -0.087 0.000 0.893 384 L HN 0.964 nan 8.230 nan 0.000 0.432 385 E N -0.296 119.847 120.200 -0.094 0.000 2.070 385 E HA -0.225 4.125 4.350 -0.000 0.000 0.197 385 E C 2.253 178.784 176.600 -0.114 0.000 1.004 385 E CA 1.757 58.102 56.400 -0.091 0.000 0.805 385 E CB -0.338 29.337 29.700 -0.041 0.000 0.744 385 E HN 0.705 nan 8.360 nan 0.000 0.451 386 S N -0.458 115.180 115.700 -0.102 0.000 2.442 386 S HA -0.097 4.373 4.470 -0.000 0.000 0.236 386 S C 1.854 176.313 174.600 -0.236 0.000 1.007 386 S CA 0.936 59.058 58.200 -0.131 0.000 0.965 386 S CB -0.257 62.894 63.200 -0.082 0.000 0.773 386 S HN 0.313 nan 8.310 nan 0.000 0.504 387 L N 0.565 121.602 121.223 -0.310 0.000 2.567 387 L HA 0.246 4.586 4.340 -0.000 0.000 0.225 387 L C 2.451 179.127 176.870 -0.324 0.000 1.119 387 L CA 0.167 54.765 54.840 -0.404 0.000 0.871 387 L CB -0.248 41.463 42.059 -0.579 0.000 1.036 387 L HN 0.284 nan 8.230 nan 0.000 0.459 388 K N 1.285 121.538 120.400 -0.246 0.000 2.052 388 K HA -0.235 4.085 4.320 -0.000 0.000 0.215 388 K C -0.585 175.933 176.600 -0.138 0.000 1.053 388 K CA 2.129 58.308 56.287 -0.181 0.000 0.934 388 K CB -0.785 31.639 32.500 -0.126 0.000 0.717 388 K HN 0.126 nan 8.250 nan 0.000 0.450 389 P HA -0.195 nan 4.420 nan 0.000 0.213 389 P C 1.601 178.851 177.300 -0.084 0.000 1.170 389 P CA 1.372 64.453 63.100 -0.030 0.000 0.902 389 P CB -0.130 31.602 31.700 0.053 0.000 0.789 390 C N -1.044 118.038 119.300 -0.362 0.000 2.413 390 C HA -0.135 4.325 4.460 -0.000 0.000 0.276 390 C C 2.493 177.280 174.990 -0.339 0.000 1.236 390 C CA 0.679 59.170 59.018 -0.878 0.000 1.735 390 C CB -1.958 25.031 27.740 -1.252 0.000 2.031 390 C HN 0.087 nan 8.230 nan 0.000 0.474 391 L N 1.099 122.166 121.223 -0.261 0.000 1.978 391 L HA -0.180 4.160 4.340 -0.000 0.000 0.218 391 L C 2.518 179.387 176.870 -0.003 0.000 1.075 391 L CA 2.387 57.147 54.840 -0.134 0.000 0.767 391 L CB -0.931 41.017 42.059 -0.185 0.000 0.890 391 L HN 0.297 nan 8.230 nan 0.000 0.434 392 M N -1.072 118.522 119.600 -0.010 0.000 2.082 392 M HA -0.258 4.222 4.480 -0.000 0.000 0.258 392 M C 2.068 178.404 176.300 0.061 0.000 1.069 392 M CA 1.761 57.086 55.300 0.042 0.000 1.102 392 M CB -1.554 31.050 32.600 0.007 0.000 1.336 392 M HN 0.313 nan 8.290 nan 0.000 0.404 393 D N 0.256 120.683 120.400 0.044 0.000 2.092 393 D HA -0.135 4.505 4.640 -0.000 0.000 0.193 393 D C 2.105 178.518 176.300 0.188 0.000 0.994 393 D CA 1.069 55.113 54.000 0.073 0.000 0.828 393 D CB -0.249 40.580 40.800 0.048 0.000 0.963 393 D HN 0.194 nan 8.370 nan 0.000 0.450 394 L N 0.640 121.993 121.223 0.216 0.000 2.017 394 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 394 L C 2.335 179.362 176.870 0.261 0.000 1.073 394 L CA 1.855 56.831 54.840 0.226 0.000 0.745 394 L CB -0.826 41.274 42.059 0.068 0.000 0.894 394 L HN 0.206 nan 8.230 nan 0.000 0.432 395 H N -1.689 117.462 119.070 0.136 0.000 2.319 395 H HA -0.267 4.289 4.556 -0.000 0.000 0.297 395 H C 2.203 177.632 175.328 0.169 0.000 1.097 395 H CA 1.586 57.746 56.048 0.187 0.000 1.285 395 H CB 0.292 30.131 29.762 0.127 0.000 1.368 395 H HN 0.381 nan 8.280 nan 0.000 0.495 396 Q N 0.121 119.991 119.800 0.115 0.000 2.124 396 Q HA -0.100 4.240 4.340 -0.000 0.000 0.202 396 Q C 2.241 178.307 176.000 0.109 0.000 0.977 396 Q CA 2.240 58.046 55.803 0.005 0.000 0.850 396 Q CB -0.188 28.545 28.738 -0.007 0.000 0.901 396 Q HN 0.455 nan 8.270 nan 0.000 0.429 397 T N -0.300 114.368 114.554 0.189 0.000 2.857 397 T HA -0.123 4.227 4.350 -0.000 0.000 0.266 397 T C 1.199 176.040 174.700 0.235 0.000 1.048 397 T CA 1.093 63.316 62.100 0.205 0.000 1.139 397 T CB -0.480 68.537 68.868 0.250 0.000 0.874 397 T HN 0.336 nan 8.240 nan 0.000 0.455 398 Y N 2.173 122.539 120.300 0.110 0.000 2.181 398 Y HA -0.024 4.526 4.550 -0.000 0.000 0.288 398 Y C 1.922 177.920 175.900 0.165 0.000 1.146 398 Y CA 0.610 58.792 58.100 0.137 0.000 1.164 398 Y CB -0.941 37.629 38.460 0.183 0.000 0.982 398 Y HN 0.158 nan 8.280 nan 0.000 0.515 399 L N 0.056 121.372 121.223 0.155 0.000 1.976 399 L HA -0.263 4.077 4.340 -0.000 0.000 0.209 399 L C 2.316 179.217 176.870 0.052 0.000 1.071 399 L CA 2.050 56.895 54.840 0.008 0.000 0.746 399 L CB -0.564 41.475 42.059 -0.033 0.000 0.890 399 L HN 0.034 nan 8.230 nan 0.000 0.432 400 K N 0.084 120.535 120.400 0.085 0.000 2.504 400 K HA 0.031 4.351 4.320 -0.000 0.000 0.195 400 K C 2.076 178.765 176.600 0.148 0.000 1.036 400 K CA 0.593 56.937 56.287 0.095 0.000 0.984 400 K CB -0.151 32.401 32.500 0.087 0.000 0.788 400 K HN 0.264 nan 8.250 nan 0.000 0.488 401 A N 2.683 125.615 122.820 0.186 0.000 1.954 401 A HA -0.186 4.134 4.320 -0.000 0.000 0.222 401 A C -0.478 177.228 177.584 0.204 0.000 1.199 401 A CA 1.668 53.836 52.037 0.218 0.000 0.657 401 A CB -1.466 17.725 19.000 0.318 0.000 0.823 401 A HN 0.212 nan 8.150 nan 0.000 0.463 402 P HA -0.068 nan 4.420 nan 0.000 0.221 402 P C 0.691 178.063 177.300 0.119 0.000 1.150 402 P CA 1.166 64.344 63.100 0.131 0.000 0.800 402 P CB -0.014 31.742 31.700 0.093 0.000 0.787 403 Q N -1.941 117.928 119.800 0.115 0.000 2.222 403 Q HA 0.059 4.399 4.340 -0.000 0.000 0.206 403 Q C 0.419 176.481 176.000 0.103 0.000 0.877 403 Q CA -0.046 55.810 55.803 0.088 0.000 0.958 403 Q CB -0.532 28.238 28.738 0.052 0.000 1.075 403 Q HN 0.368 nan 8.270 nan 0.000 0.483 404 H N -0.282 118.822 119.070 0.057 0.000 2.551 404 H HA 0.297 4.853 4.556 -0.000 0.000 0.358 404 H C 0.753 176.110 175.328 0.049 0.000 1.151 404 H CA 0.366 56.446 56.048 0.053 0.000 1.374 404 H CB 1.418 31.218 29.762 0.063 0.000 1.473 404 H HN 0.205 nan 8.280 nan 0.000 0.574 405 A N 3.986 126.712 122.820 -0.156 0.000 2.019 405 A HA -0.136 4.184 4.320 -0.000 0.000 0.219 405 A C 0.803 178.540 177.584 0.254 0.000 1.164 405 A CA 1.033 53.086 52.037 0.026 0.000 0.644 405 A CB -0.015 18.927 19.000 -0.097 0.000 0.805 405 A HN 0.666 nan 8.150 nan 0.000 0.449 406 Q N -0.738 119.457 119.800 0.658 0.000 2.293 406 Q HA 0.495 4.835 4.340 -0.000 0.000 0.261 406 Q C 0.108 176.210 176.000 0.169 0.000 0.960 406 Q CA -0.167 55.822 55.803 0.309 0.000 0.882 406 Q CB 1.634 30.494 28.738 0.203 0.000 1.275 406 Q HN 0.332 nan 8.270 nan 0.000 0.445 407 Q N 0.469 120.341 119.800 0.120 0.000 2.140 407 Q HA 0.192 4.532 4.340 -0.000 0.000 0.227 407 Q C 0.804 176.858 176.000 0.090 0.000 0.798 407 Q CA 0.065 55.929 55.803 0.102 0.000 0.987 407 Q CB 0.893 29.697 28.738 0.109 0.000 1.161 407 Q HN 0.561 nan 8.270 nan 0.000 0.480 408 S N 1.354 117.102 115.700 0.079 0.000 2.387 408 S HA -0.114 4.356 4.470 -0.000 0.000 0.230 408 S C 1.909 176.562 174.600 0.088 0.000 1.035 408 S CA 1.122 59.368 58.200 0.075 0.000 1.014 408 S CB -0.098 63.142 63.200 0.067 0.000 0.836 408 S HN 0.348 nan 8.310 nan 0.000 0.466 409 I N 0.487 121.107 120.570 0.083 0.000 2.286 409 I HA -0.126 4.044 4.170 -0.000 0.000 0.245 409 I C 2.697 178.987 176.117 0.288 0.000 1.104 409 I CA 0.972 62.355 61.300 0.138 0.000 1.397 409 I CB -0.254 37.745 38.000 -0.000 0.000 1.072 409 I HN 0.163 nan 8.210 nan 0.000 0.417 410 R N 0.615 121.277 120.500 0.270 0.000 2.081 410 R HA -0.142 4.198 4.340 -0.000 0.000 0.235 410 R C 2.202 178.580 176.300 0.131 0.000 1.131 410 R CA 1.140 57.399 56.100 0.265 0.000 0.960 410 R CB -0.087 30.342 30.300 0.215 0.000 0.856 410 R HN 0.308 nan 8.270 nan 0.000 0.436 411 E N 0.519 120.787 120.200 0.114 0.000 2.153 411 E HA -0.211 4.139 4.350 -0.000 0.000 0.194 411 E C 1.715 178.356 176.600 0.069 0.000 0.988 411 E CA 0.970 57.416 56.400 0.077 0.000 0.811 411 E CB -0.047 29.694 29.700 0.069 0.000 0.746 411 E HN 0.310 nan 8.360 nan 0.000 0.466 412 K N 0.038 120.496 120.400 0.096 0.000 2.057 412 K HA -0.121 4.199 4.320 -0.000 0.000 0.206 412 K C 1.182 177.721 176.600 -0.102 0.000 1.050 412 K CA 0.917 57.221 56.287 0.028 0.000 0.935 412 K CB -0.046 32.488 32.500 0.058 0.000 0.715 412 K HN 0.056 nan 8.250 nan 0.000 0.439 413 Y N 1.254 121.447 120.300 -0.179 0.000 2.462 413 Y HA 0.075 4.625 4.550 -0.000 0.000 0.293 413 Y C 1.137 176.943 175.900 -0.156 0.000 1.195 413 Y CA 0.280 58.227 58.100 -0.254 0.000 1.276 413 Y CB 0.284 38.527 38.460 -0.362 0.000 1.082 413 Y HN 0.153 nan 8.280 nan 0.000 0.514 414 K N -1.393 119.016 120.400 0.015 0.000 2.353 414 K HA 0.051 4.371 4.320 -0.000 0.000 0.195 414 K C 0.590 177.218 176.600 0.047 0.000 1.031 414 K CA -0.146 56.147 56.287 0.011 0.000 1.079 414 K CB 0.250 32.752 32.500 0.005 0.000 0.857 414 K HN -0.004 nan 8.250 nan 0.000 0.535 415 N N 2.211 120.953 118.700 0.069 0.000 2.344 415 N HA -0.073 4.667 4.740 -0.000 0.000 0.236 415 N C 0.512 176.078 175.510 0.093 0.000 1.279 415 N CA 0.746 53.846 53.050 0.082 0.000 0.882 415 N CB 1.102 39.660 38.487 0.119 0.000 1.110 415 N HN 0.299 nan 8.380 nan 0.000 0.436 416 S N 1.486 117.222 115.700 0.062 0.000 2.607 416 S HA -0.032 4.438 4.470 -0.000 0.000 0.224 416 S C 1.487 176.129 174.600 0.070 0.000 0.969 416 S CA 0.325 58.570 58.200 0.074 0.000 0.927 416 S CB 0.093 63.317 63.200 0.039 0.000 0.772 416 S HN 0.725 nan 8.310 nan 0.000 0.533 417 K N 0.656 121.034 120.400 -0.036 0.000 2.167 417 K HA 0.025 4.345 4.320 -0.000 0.000 0.203 417 K C 0.445 176.754 176.600 -0.484 0.000 1.052 417 K CA 0.849 56.985 56.287 -0.252 0.000 0.956 417 K CB -0.079 32.193 32.500 -0.380 0.000 0.735 417 K HN 0.494 nan 8.250 nan 0.000 0.451 418 Y N 0.032 120.220 120.300 -0.187 0.000 2.555 418 Y HA 0.227 4.777 4.550 -0.000 0.000 0.259 418 Y C -0.610 175.194 175.900 -0.160 0.000 1.179 418 Y CA -0.140 57.785 58.100 -0.291 0.000 1.230 418 Y CB -0.061 38.186 38.460 -0.356 0.000 1.146 418 Y HN 0.185 nan 8.280 nan 0.000 0.526 419 H N -1.558 117.542 119.070 0.050 0.000 2.839 419 H HA -0.170 4.386 4.556 -0.000 0.000 0.298 419 H C 1.602 176.954 175.328 0.041 0.000 1.224 419 H CA -0.026 56.041 56.048 0.032 0.000 1.144 419 H CB -1.403 28.375 29.762 0.027 0.000 1.372 419 H HN 0.605 nan 8.280 nan 0.000 0.408 420 G N 0.630 109.519 108.800 0.148 0.000 2.450 420 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.302 420 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.302 420 G C 1.204 176.126 174.900 0.037 0.000 0.957 420 G CA 1.058 46.200 45.100 0.070 0.000 1.005 420 G HN 0.942 nan 8.290 nan 0.000 0.514 421 V N -1.903 118.042 119.914 0.052 0.000 2.913 421 V HA -0.056 4.064 4.120 -0.000 0.000 0.260 421 V C 2.604 178.597 176.094 -0.168 0.000 1.098 421 V CA 2.242 64.548 62.300 0.010 0.000 1.121 421 V CB -0.370 31.503 31.823 0.082 0.000 0.714 421 V HN 1.069 nan 8.190 nan 0.000 0.487 422 S N 0.176 115.644 115.700 -0.387 0.000 2.555 422 S HA 0.111 4.581 4.470 -0.000 0.000 0.230 422 S C 1.597 176.072 174.600 -0.209 0.000 0.978 422 S CA 1.155 58.915 58.200 -0.733 0.000 0.934 422 S CB -0.609 62.086 63.200 -0.843 0.000 0.766 422 S HN 0.641 nan 8.310 nan 0.000 0.533 423 L N 0.434 121.607 121.223 -0.083 0.000 2.554 423 L HA 0.384 4.724 4.340 -0.000 0.000 0.225 423 L C 0.289 177.179 176.870 0.032 0.000 1.104 423 L CA -0.126 54.710 54.840 -0.006 0.000 0.866 423 L CB -0.152 41.906 42.059 -0.001 0.000 1.047 423 L HN 0.247 nan 8.230 nan 0.000 0.468 424 L N 1.585 122.846 121.223 0.063 0.000 2.462 424 L HA 0.026 4.366 4.340 -0.000 0.000 0.272 424 L C -0.156 176.775 176.870 0.101 0.000 1.166 424 L CA -0.191 54.704 54.840 0.092 0.000 0.880 424 L CB -0.084 42.053 42.059 0.131 0.000 1.142 424 L HN 0.204 nan 8.230 nan 0.000 0.473 425 N N 5.263 123.979 118.700 0.027 0.000 2.452 425 N HA 0.151 4.891 4.740 -0.000 0.000 0.266 425 N C -2.242 173.214 175.510 -0.089 0.000 1.209 425 N CA -0.870 52.156 53.050 -0.040 0.000 0.929 425 N CB -0.031 38.439 38.487 -0.030 0.000 1.063 425 N HN 0.412 nan 8.380 nan 0.000 0.472 426 P HA 0.168 nan 4.420 nan 0.000 0.269 426 P C -2.402 174.830 177.300 -0.114 0.000 1.215 426 P CA -0.847 62.008 63.100 -0.408 0.000 0.780 426 P CB 0.105 31.161 31.700 -1.073 0.000 0.898 427 P HA 0.014 nan 4.420 nan 0.000 0.271 427 P C 0.950 178.337 177.300 0.144 0.000 1.233 427 P CA 0.060 63.174 63.100 0.024 0.000 0.789 427 P CB 0.366 32.091 31.700 0.042 0.000 0.951 428 E N -0.664 119.623 120.200 0.146 0.000 2.307 428 E HA 0.026 4.376 4.350 -0.000 0.000 0.195 428 E C 0.084 176.834 176.600 0.250 0.000 0.975 428 E CA 0.308 56.807 56.400 0.165 0.000 0.878 428 E CB 0.122 29.867 29.700 0.076 0.000 0.845 428 E HN 0.495 nan 8.360 nan 0.000 0.488 429 T N -2.546 112.164 114.554 0.261 0.000 2.865 429 T HA 0.479 4.829 4.350 -0.000 0.000 0.294 429 T C 0.428 175.291 174.700 0.272 0.000 1.119 429 T CA -0.926 61.334 62.100 0.267 0.000 1.007 429 T CB 1.539 70.498 68.868 0.152 0.000 1.225 429 T HN 0.087 nan 8.240 nan 0.000 0.515 430 L N 0.437 121.780 121.223 0.200 0.000 2.781 430 L HA 0.400 4.740 4.340 -0.000 0.000 0.245 430 L C 0.796 177.666 176.870 -0.002 0.000 1.118 430 L CA -0.104 54.779 54.840 0.071 0.000 0.918 430 L CB -0.231 41.833 42.059 0.009 0.000 1.246 430 L HN 0.985 nan 8.230 nan 0.000 0.526 431 N N 1.400 120.136 118.700 0.059 0.000 2.696 431 N HA -0.194 4.546 4.740 -0.000 0.000 0.256 431 N C -0.840 174.664 175.510 -0.009 0.000 1.031 431 N CA 0.454 53.528 53.050 0.041 0.000 0.730 431 N CB -1.079 37.458 38.487 0.083 0.000 0.894 431 N HN 0.300 nan 8.380 nan 0.000 0.544 432 L N 0.000 121.210 121.223 -0.022 0.000 2.949 432 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 432 L CA 0.000 54.810 54.840 -0.050 0.000 0.813 432 L CB 0.000 42.009 42.059 -0.084 0.000 0.961 432 L HN 0.000 nan 8.230 nan 0.000 0.502