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 2i40_1_B DATA FIRST_RESID 175 DATA SEQUENCE VPDYHEDIHT YLREMEVKCK PKVGYMKKQP DITNSMRAIL VDWLVEVGEE DATA SEQUENCE YKLQNETLHL AVNYIDRFLS SMSVLRGKLQ LVGTAAMLLA SKFEEIYPPE DATA SEQUENCE VAEFVYITDD TYTKKQVLRM EHLVLKVLTF DLAAPTVNQF LTQYFLHQQP DATA SEQUENCE ANCKVESLAM FLGELSLIDA DPYLKYLPSV IAGAAFHLAL YTVTGQSWPE DATA SEQUENCE SLIRKTGYTL ESLKPCLMDL HQTYLKAPQH AQQSIREKYK NSKYHGVSLL DATA SEQUENCE NPPETLN 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 175 V HA 0.000 nan 4.120 nan 0.000 0.244 175 V C 0.000 176.104 176.094 0.017 0.000 1.182 175 V CA 0.000 62.333 62.300 0.054 0.000 1.235 175 V CB 0.000 31.855 31.823 0.054 0.000 1.184 176 P HA 0.039 nan 4.420 nan 0.000 0.226 176 P C 0.796 178.034 177.300 -0.102 0.000 1.161 176 P CA 0.858 63.997 63.100 0.066 0.000 0.804 176 P CB 0.456 32.194 31.700 0.063 0.000 0.829 177 D N -0.321 119.964 120.400 -0.191 0.000 2.172 177 D HA -0.203 4.437 4.640 -0.000 0.000 0.196 177 D C 1.273 177.290 176.300 -0.471 0.000 0.999 177 D CA 1.461 55.240 54.000 -0.369 0.000 0.856 177 D CB -0.807 39.651 40.800 -0.570 0.000 0.934 177 D HN 0.363 nan 8.370 nan 0.000 0.453 178 Y N -0.764 119.400 120.300 -0.228 0.000 2.449 178 Y HA 0.113 4.663 4.550 -0.000 0.000 0.254 178 Y C 1.932 177.767 175.900 -0.108 0.000 1.140 178 Y CA -0.038 57.962 58.100 -0.166 0.000 1.272 178 Y CB 0.190 38.548 38.460 -0.170 0.000 1.114 178 Y HN 0.093 nan 8.280 nan 0.000 0.525 179 H N 0.520 119.673 119.070 0.139 0.000 2.352 179 H HA -0.160 4.396 4.556 -0.000 0.000 0.299 179 H C 1.684 177.099 175.328 0.145 0.000 1.097 179 H CA 1.707 57.830 56.048 0.125 0.000 1.311 179 H CB -0.099 29.715 29.762 0.086 0.000 1.377 179 H HN 0.496 nan 8.280 nan 0.000 0.504 180 E N 0.426 120.759 120.200 0.221 0.000 2.031 180 E HA -0.156 4.194 4.350 -0.000 0.000 0.193 180 E C 1.902 178.624 176.600 0.203 0.000 0.994 180 E CA 1.208 57.722 56.400 0.190 0.000 0.800 180 E CB 0.062 29.832 29.700 0.117 0.000 0.752 180 E HN 0.410 nan 8.360 nan 0.000 0.447 181 D N 0.589 121.084 120.400 0.158 0.000 2.133 181 D HA -0.170 4.470 4.640 -0.000 0.000 0.195 181 D C 1.962 178.378 176.300 0.193 0.000 0.997 181 D CA 0.929 55.022 54.000 0.156 0.000 0.840 181 D CB -0.271 40.611 40.800 0.137 0.000 0.947 181 D HN 0.193 nan 8.370 nan 0.000 0.452 182 I N 0.225 120.916 120.570 0.201 0.000 2.179 182 I HA -0.271 3.899 4.170 -0.000 0.000 0.242 182 I C 2.505 178.746 176.117 0.206 0.000 1.088 182 I CA 1.128 62.547 61.300 0.198 0.000 1.357 182 I CB -0.337 37.760 38.000 0.161 0.000 1.051 182 I HN 0.196 nan 8.210 nan 0.000 0.409 183 H N 0.980 120.132 119.070 0.136 0.000 2.319 183 H HA -0.180 4.376 4.556 -0.000 0.000 0.299 183 H C 2.159 177.590 175.328 0.171 0.000 1.092 183 H CA 2.277 58.406 56.048 0.135 0.000 1.302 183 H CB 0.006 29.868 29.762 0.167 0.000 1.373 183 H HN 0.233 nan 8.280 nan 0.000 0.497 184 T N 0.473 115.130 114.554 0.172 0.000 2.720 184 T HA -0.216 4.134 4.350 -0.000 0.000 0.268 184 T C 1.736 176.498 174.700 0.104 0.000 1.037 184 T CA 1.636 63.804 62.100 0.113 0.000 1.144 184 T CB -0.687 68.275 68.868 0.158 0.000 0.864 184 T HN 0.421 nan 8.240 nan 0.000 0.444 185 Y N 1.462 121.774 120.300 0.021 0.000 2.242 185 Y HA 0.050 4.600 4.550 -0.000 0.000 0.291 185 Y C 1.955 177.854 175.900 -0.001 0.000 1.137 185 Y CA 0.810 58.919 58.100 0.015 0.000 1.181 185 Y CB -0.469 38.002 38.460 0.020 0.000 0.989 185 Y HN 0.138 nan 8.280 nan 0.000 0.527 186 L N -0.576 120.593 121.223 -0.090 0.000 2.093 186 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 186 L C 2.629 179.502 176.870 0.006 0.000 1.085 186 L CA 0.927 55.661 54.840 -0.178 0.000 0.755 186 L CB -0.491 41.350 42.059 -0.363 0.000 0.904 186 L HN 0.043 nan 8.230 nan 0.000 0.435 187 R N 0.255 120.771 120.500 0.026 0.000 2.081 187 R HA -0.202 4.138 4.340 -0.000 0.000 0.235 187 R C 2.080 178.377 176.300 -0.004 0.000 1.131 187 R CA 1.527 57.653 56.100 0.043 0.000 0.960 187 R CB -0.471 29.778 30.300 -0.084 0.000 0.856 187 R HN 0.510 nan 8.270 nan 0.000 0.436 188 E N -0.038 120.126 120.200 -0.060 0.000 2.051 188 E HA -0.161 4.189 4.350 -0.000 0.000 0.192 188 E C 1.745 178.264 176.600 -0.134 0.000 0.991 188 E CA 1.003 57.356 56.400 -0.079 0.000 0.799 188 E CB 0.092 29.752 29.700 -0.066 0.000 0.748 188 E HN 0.042 nan 8.360 nan 0.000 0.449 189 M N 1.187 120.626 119.600 -0.268 0.000 2.229 189 M HA -0.125 4.355 4.480 -0.000 0.000 0.264 189 M C 2.086 178.329 176.300 -0.095 0.000 1.063 189 M CA 1.548 56.694 55.300 -0.258 0.000 1.114 189 M CB -0.881 31.459 32.600 -0.433 0.000 1.387 189 M HN 0.302 nan 8.290 nan 0.000 0.420 190 E N -0.342 119.847 120.200 -0.018 0.000 2.268 190 E HA -0.090 4.260 4.350 -0.000 0.000 0.195 190 E C 1.760 178.376 176.600 0.027 0.000 0.995 190 E CA 1.103 57.534 56.400 0.052 0.000 0.836 190 E CB -0.436 29.356 29.700 0.154 0.000 0.763 190 E HN 0.260 nan 8.360 nan 0.000 0.491 191 V N 1.592 121.511 119.914 0.008 0.000 2.323 191 V HA -0.194 3.926 4.120 -0.000 0.000 0.244 191 V C 2.212 178.306 176.094 -0.001 0.000 1.041 191 V CA 2.025 64.329 62.300 0.008 0.000 1.025 191 V CB -0.410 31.417 31.823 0.007 0.000 0.656 191 V HN 0.231 nan 8.190 nan 0.000 0.451 192 K N -0.733 119.657 120.400 -0.015 0.000 2.211 192 K HA -0.105 4.215 4.320 -0.000 0.000 0.203 192 K C 1.766 178.358 176.600 -0.012 0.000 1.050 192 K CA 1.470 57.747 56.287 -0.016 0.000 0.945 192 K CB -0.278 32.206 32.500 -0.027 0.000 0.732 192 K HN 0.405 nan 8.250 nan 0.000 0.451 193 C N 1.860 121.155 119.300 -0.008 0.000 2.855 193 C HA 0.094 4.554 4.460 -0.000 0.000 0.279 193 C C 0.540 175.539 174.990 0.014 0.000 1.270 193 C CA -0.782 58.238 59.018 0.002 0.000 1.702 193 C CB -1.117 26.626 27.740 0.005 0.000 1.949 193 C HN 0.347 nan 8.230 nan 0.000 0.618 194 K N 2.504 122.912 120.400 0.014 0.000 2.270 194 K HA 0.397 4.717 4.320 -0.000 0.000 0.276 194 K C -2.491 174.113 176.600 0.006 0.000 1.023 194 K CA -0.596 55.704 56.287 0.022 0.000 0.955 194 K CB 0.413 32.929 32.500 0.028 0.000 0.975 194 K HN 0.040 nan 8.250 nan 0.000 0.471 195 P HA 0.084 nan 4.420 nan 0.000 0.274 195 P C -1.075 176.242 177.300 0.029 0.000 1.256 195 P CA -0.503 62.573 63.100 -0.039 0.000 0.795 195 P CB 0.554 32.197 31.700 -0.095 0.000 1.038 196 K N 0.317 120.738 120.400 0.034 0.000 2.368 196 K HA 0.134 4.454 4.320 -0.000 0.000 0.282 196 K C 1.252 178.009 176.600 0.262 0.000 1.035 196 K CA -0.516 55.839 56.287 0.113 0.000 0.973 196 K CB 0.603 33.156 32.500 0.089 0.000 0.957 196 K HN 0.097 nan 8.250 nan 0.000 0.474 197 V N 2.233 122.227 119.914 0.133 0.000 2.515 197 V HA -0.132 3.988 4.120 -0.000 0.000 0.250 197 V C 1.615 177.718 176.094 0.015 0.000 1.058 197 V CA 2.117 64.465 62.300 0.080 0.000 1.064 197 V CB -0.245 31.573 31.823 -0.009 0.000 0.675 197 V HN 1.039 nan 8.190 nan 0.000 0.461 198 G N -1.106 107.708 108.800 0.024 0.000 3.609 198 G HA2 0.054 4.014 3.960 -0.000 0.000 0.280 198 G HA3 0.054 4.014 3.960 -0.000 0.000 0.280 198 G C 0.913 175.803 174.900 -0.016 0.000 1.155 198 G CA 0.177 45.254 45.100 -0.037 0.000 0.876 198 G HN 0.670 nan 8.290 nan 0.000 0.535 199 Y N -1.389 118.904 120.300 -0.011 0.000 2.224 199 Y HA 0.003 4.553 4.550 -0.000 0.000 0.289 199 Y C 2.317 178.217 175.900 0.001 0.000 1.146 199 Y CA 1.233 59.330 58.100 -0.005 0.000 1.182 199 Y CB -0.281 38.181 38.460 0.002 0.000 0.983 199 Y HN 0.189 nan 8.280 nan 0.000 0.524 200 M N 1.234 120.568 119.600 -0.442 0.000 2.229 200 M HA -0.087 4.393 4.480 -0.000 0.000 0.264 200 M C 2.095 178.329 176.300 -0.110 0.000 1.063 200 M CA 1.530 56.663 55.300 -0.278 0.000 1.114 200 M CB -0.472 31.895 32.600 -0.388 0.000 1.387 200 M HN 0.244 nan 8.290 nan 0.000 0.420 201 K N -0.321 120.017 120.400 -0.103 0.000 2.209 201 K HA -0.147 4.173 4.320 -0.000 0.000 0.204 201 K C 1.288 177.876 176.600 -0.021 0.000 1.048 201 K CA 1.140 57.394 56.287 -0.055 0.000 0.940 201 K CB 0.057 32.525 32.500 -0.054 0.000 0.729 201 K HN 0.357 nan 8.250 nan 0.000 0.451 202 K N 0.149 120.549 120.400 0.001 0.000 2.404 202 K HA 0.056 4.376 4.320 -0.000 0.000 0.194 202 K C 0.054 176.674 176.600 0.034 0.000 1.023 202 K CA 0.098 56.397 56.287 0.021 0.000 1.094 202 K CB 0.555 33.076 32.500 0.035 0.000 0.841 202 K HN 0.013 nan 8.250 nan 0.000 0.523 203 Q N 1.380 121.204 119.800 0.040 0.000 2.390 203 Q HA 0.107 4.447 4.340 -0.000 0.000 0.249 203 Q C -1.891 174.126 176.000 0.028 0.000 0.996 203 Q CA -1.641 54.192 55.803 0.051 0.000 0.899 203 Q CB 1.300 30.087 28.738 0.082 0.000 1.216 203 Q HN 0.059 nan 8.270 nan 0.000 0.465 204 P HA -0.121 nan 4.420 nan 0.000 0.221 204 P C 0.439 177.749 177.300 0.016 0.000 1.150 204 P CA 1.113 64.222 63.100 0.015 0.000 0.800 204 P CB 0.618 32.326 31.700 0.013 0.000 0.787 205 D N -0.600 119.815 120.400 0.024 0.000 2.423 205 D HA 0.108 4.748 4.640 -0.000 0.000 0.208 205 D C 0.876 177.192 176.300 0.027 0.000 1.068 205 D CA -0.105 53.909 54.000 0.024 0.000 0.860 205 D CB 0.195 41.012 40.800 0.028 0.000 0.992 205 D HN 0.211 nan 8.370 nan 0.000 0.504 206 I N -1.247 119.344 120.570 0.035 0.000 2.750 206 I HA 0.664 4.834 4.170 -0.000 0.000 0.308 206 I C -0.320 175.811 176.117 0.023 0.000 1.016 206 I CA -0.690 60.634 61.300 0.039 0.000 1.098 206 I CB 2.228 40.267 38.000 0.066 0.000 1.279 206 I HN -0.171 nan 8.210 nan 0.000 0.454 207 T N -0.319 114.246 114.554 0.018 0.000 2.901 207 T HA 0.405 4.755 4.350 -0.000 0.000 0.293 207 T C 0.369 175.069 174.700 -0.001 0.000 1.084 207 T CA -0.722 61.376 62.100 -0.003 0.000 1.008 207 T CB 1.402 70.267 68.868 -0.005 0.000 1.170 207 T HN 0.762 nan 8.240 nan 0.000 0.509 208 N N 0.556 119.241 118.700 -0.025 0.000 2.091 208 N HA -0.209 4.532 4.740 -0.000 0.000 0.193 208 N C 2.082 177.607 175.510 0.025 0.000 1.021 208 N CA 1.522 54.565 53.050 -0.012 0.000 0.862 208 N CB -0.185 38.283 38.487 -0.031 0.000 1.018 208 N HN 0.619 nan 8.380 nan 0.000 0.429 209 S N 0.698 116.408 115.700 0.017 0.000 2.359 209 S HA -0.136 4.334 4.470 -0.000 0.000 0.224 209 S C 1.910 176.537 174.600 0.045 0.000 1.035 209 S CA 1.115 59.333 58.200 0.029 0.000 1.018 209 S CB -0.131 63.075 63.200 0.009 0.000 0.876 209 S HN 0.223 nan 8.310 nan 0.000 0.448 210 M N 0.543 120.165 119.600 0.038 0.000 2.117 210 M HA -0.066 4.414 4.480 -0.000 0.000 0.262 210 M C 2.513 178.853 176.300 0.066 0.000 1.065 210 M CA 1.526 56.852 55.300 0.043 0.000 1.114 210 M CB -0.394 32.228 32.600 0.035 0.000 1.361 210 M HN 0.318 nan 8.290 nan 0.000 0.408 211 R N 0.644 121.190 120.500 0.076 0.000 2.081 211 R HA -0.146 4.194 4.340 -0.000 0.000 0.235 211 R C 2.165 178.531 176.300 0.109 0.000 1.131 211 R CA 1.672 57.833 56.100 0.101 0.000 0.960 211 R CB -0.260 30.105 30.300 0.109 0.000 0.856 211 R HN 0.369 nan 8.270 nan 0.000 0.436 212 A N 1.164 124.048 122.820 0.106 0.000 1.877 212 A HA -0.158 4.162 4.320 -0.000 0.000 0.216 212 A C 2.161 179.826 177.584 0.135 0.000 1.186 212 A CA 1.494 53.608 52.037 0.129 0.000 0.620 212 A CB -0.526 18.573 19.000 0.165 0.000 0.822 212 A HN 0.360 nan 8.150 nan 0.000 0.443 213 I N -0.912 119.730 120.570 0.120 0.000 2.163 213 I HA -0.266 3.904 4.170 -0.000 0.000 0.243 213 I C 2.478 178.692 176.117 0.161 0.000 1.085 213 I CA 1.492 62.865 61.300 0.121 0.000 1.347 213 I CB -0.325 37.718 38.000 0.073 0.000 1.044 213 I HN 0.428 nan 8.210 nan 0.000 0.408 214 L N 0.403 121.715 121.223 0.149 0.000 1.989 214 L HA -0.186 4.154 4.340 -0.000 0.000 0.211 214 L C 2.445 179.488 176.870 0.288 0.000 1.071 214 L CA 1.815 56.785 54.840 0.217 0.000 0.749 214 L CB -0.436 41.719 42.059 0.162 0.000 0.890 214 L HN -0.029 nan 8.230 nan 0.000 0.431 215 V N -0.041 119.984 119.914 0.185 0.000 2.287 215 V HA -0.348 3.772 4.120 -0.000 0.000 0.248 215 V C 2.327 178.498 176.094 0.128 0.000 1.053 215 V CA 2.099 64.478 62.300 0.133 0.000 1.027 215 V CB -0.884 30.983 31.823 0.072 0.000 0.646 215 V HN 0.629 nan 8.190 nan 0.000 0.447 216 D N -1.296 119.188 120.400 0.139 0.000 2.133 216 D HA -0.294 4.346 4.640 -0.000 0.000 0.195 216 D C 1.869 178.279 176.300 0.184 0.000 0.997 216 D CA 1.839 55.919 54.000 0.133 0.000 0.840 216 D CB -0.222 40.663 40.800 0.141 0.000 0.947 216 D HN 0.584 nan 8.370 nan 0.000 0.452 217 W N 0.740 122.074 121.300 0.056 0.000 2.381 217 W HA -0.053 4.607 4.660 0.000 0.000 0.301 217 W C 1.772 178.335 176.519 0.073 0.000 1.205 217 W CA 1.072 58.455 57.345 0.064 0.000 1.285 217 W CB -0.439 29.062 29.460 0.068 0.000 1.133 217 W HN 0.017 nan 8.180 nan 0.000 0.521 218 L N -0.041 121.195 121.223 0.021 0.000 2.079 218 L HA -0.270 4.070 4.340 -0.000 0.000 0.210 218 L C 2.301 179.081 176.870 -0.150 0.000 1.081 218 L CA 1.354 56.087 54.840 -0.179 0.000 0.752 218 L CB -1.265 40.800 42.059 0.010 0.000 0.896 218 L HN -0.117 nan 8.230 nan 0.000 0.433 219 V N -0.138 119.743 119.914 -0.055 0.000 2.287 219 V HA -0.325 3.795 4.120 -0.000 0.000 0.248 219 V C 2.401 178.463 176.094 -0.053 0.000 1.053 219 V CA 1.980 64.262 62.300 -0.029 0.000 1.027 219 V CB -0.508 31.324 31.823 0.015 0.000 0.646 219 V HN 0.471 nan 8.190 nan 0.000 0.447 220 E N -0.242 119.912 120.200 -0.077 0.000 2.085 220 E HA -0.202 4.148 4.350 -0.000 0.000 0.194 220 E C 2.253 178.763 176.600 -0.150 0.000 0.994 220 E CA 1.694 58.041 56.400 -0.089 0.000 0.801 220 E CB -0.249 29.413 29.700 -0.062 0.000 0.743 220 E HN 0.472 nan 8.360 nan 0.000 0.453 221 V N 0.781 120.512 119.914 -0.306 0.000 2.287 221 V HA -0.253 3.867 4.120 -0.000 0.000 0.248 221 V C 2.379 178.436 176.094 -0.061 0.000 1.053 221 V CA 2.050 64.192 62.300 -0.263 0.000 1.027 221 V CB -1.126 30.377 31.823 -0.533 0.000 0.646 221 V HN 0.432 nan 8.190 nan 0.000 0.447 222 G N -0.462 108.300 108.800 -0.063 0.000 2.476 222 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.218 222 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.218 222 G C 1.495 176.408 174.900 0.021 0.000 1.164 222 G CA 0.881 45.986 45.100 0.008 0.000 0.768 222 G HN 0.482 nan 8.290 nan 0.000 0.560 223 E N 0.427 120.624 120.200 -0.006 0.000 2.051 223 E HA -0.106 4.244 4.350 -0.000 0.000 0.192 223 E C 2.389 178.964 176.600 -0.042 0.000 0.991 223 E CA 1.360 57.754 56.400 -0.011 0.000 0.799 223 E CB -0.369 29.323 29.700 -0.013 0.000 0.748 223 E HN 0.580 nan 8.360 nan 0.000 0.449 224 E N -0.012 120.144 120.200 -0.074 0.000 2.110 224 E HA -0.177 4.173 4.350 -0.000 0.000 0.193 224 E C 1.130 177.540 176.600 -0.316 0.000 0.988 224 E CA 1.195 57.484 56.400 -0.186 0.000 0.804 224 E CB -0.291 29.289 29.700 -0.199 0.000 0.745 224 E HN 0.304 nan 8.360 nan 0.000 0.458 225 Y N 0.251 120.495 120.300 -0.092 0.000 2.485 225 Y HA 0.341 4.891 4.550 -0.000 0.000 0.260 225 Y C -0.152 175.716 175.900 -0.052 0.000 1.173 225 Y CA -0.028 58.019 58.100 -0.089 0.000 1.252 225 Y CB 0.284 38.652 38.460 -0.154 0.000 1.123 225 Y HN -0.129 nan 8.280 nan 0.000 0.524 226 K N 0.831 121.260 120.400 0.049 0.000 3.257 226 K HA -0.206 4.114 4.320 -0.000 0.000 0.270 226 K C -0.839 175.789 176.600 0.047 0.000 0.984 226 K CA 0.226 56.530 56.287 0.028 0.000 0.739 226 K CB -1.826 30.673 32.500 -0.002 0.000 1.351 226 K HN 0.337 nan 8.250 nan 0.000 0.463 227 L N 0.776 122.040 121.223 0.068 0.000 2.399 227 L HA 0.232 4.572 4.340 -0.000 0.000 0.265 227 L C 1.224 178.136 176.870 0.071 0.000 1.089 227 L CA -1.093 53.790 54.840 0.072 0.000 0.802 227 L CB 0.620 42.735 42.059 0.093 0.000 1.180 227 L HN 0.117 nan 8.230 nan 0.000 0.454 228 Q N 0.963 120.806 119.800 0.073 0.000 2.417 228 Q HA 0.071 4.411 4.340 -0.000 0.000 0.241 228 Q C 0.495 176.567 176.000 0.120 0.000 1.008 228 Q CA -0.147 55.708 55.803 0.088 0.000 0.901 228 Q CB 0.458 29.240 28.738 0.074 0.000 1.259 228 Q HN 0.482 nan 8.270 nan 0.000 0.489 229 N N 1.300 120.094 118.700 0.157 0.000 2.244 229 N HA -0.173 4.567 4.740 -0.000 0.000 0.183 229 N C 1.439 177.106 175.510 0.262 0.000 1.016 229 N CA 0.869 54.050 53.050 0.219 0.000 0.866 229 N CB 0.080 38.727 38.487 0.267 0.000 0.980 229 N HN 0.552 nan 8.380 nan 0.000 0.430 230 E N 0.963 121.257 120.200 0.157 0.000 2.085 230 E HA -0.129 4.221 4.350 -0.000 0.000 0.194 230 E C 1.504 178.182 176.600 0.130 0.000 0.994 230 E CA 1.642 58.111 56.400 0.116 0.000 0.801 230 E CB -0.432 29.312 29.700 0.074 0.000 0.743 230 E HN 0.249 nan 8.360 nan 0.000 0.453 231 T N 1.184 115.808 114.554 0.117 0.000 2.665 231 T HA -0.206 4.144 4.350 -0.000 0.000 0.268 231 T C 1.750 176.476 174.700 0.043 0.000 1.035 231 T CA 1.470 63.624 62.100 0.091 0.000 1.151 231 T CB -0.546 68.386 68.868 0.106 0.000 0.862 231 T HN 0.207 nan 8.240 nan 0.000 0.438 232 L N 0.960 122.220 121.223 0.061 0.000 2.012 232 L HA -0.167 4.173 4.340 -0.000 0.000 0.210 232 L C 2.414 179.242 176.870 -0.069 0.000 1.073 232 L CA 1.921 56.758 54.840 -0.006 0.000 0.748 232 L CB -0.860 41.192 42.059 -0.012 0.000 0.891 232 L HN 0.379 nan 8.230 nan 0.000 0.431 233 H N -0.585 118.456 119.070 -0.049 0.000 2.319 233 H HA -0.153 4.403 4.556 -0.000 0.000 0.299 233 H C 2.328 177.553 175.328 -0.172 0.000 1.092 233 H CA 2.202 58.206 56.048 -0.075 0.000 1.302 233 H CB -0.158 29.579 29.762 -0.041 0.000 1.373 233 H HN 0.378 nan 8.280 nan 0.000 0.497 234 L N 0.202 121.349 121.223 -0.125 0.000 2.017 234 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 234 L C 3.031 179.360 176.870 -0.903 0.000 1.073 234 L CA 0.917 55.456 54.840 -0.500 0.000 0.745 234 L CB -0.520 41.272 42.059 -0.444 0.000 0.894 234 L HN 0.208 nan 8.230 nan 0.000 0.432 235 A N -0.198 122.305 122.820 -0.528 0.000 1.892 235 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 235 A C 2.348 179.807 177.584 -0.208 0.000 1.188 235 A CA 2.184 54.020 52.037 -0.336 0.000 0.631 235 A CB -1.009 17.931 19.000 -0.100 0.000 0.822 235 A HN 0.207 nan 8.150 nan 0.000 0.447 236 V N 0.708 120.529 119.914 -0.156 0.000 2.332 236 V HA -0.304 3.816 4.120 -0.000 0.000 0.248 236 V C 2.424 178.487 176.094 -0.052 0.000 1.055 236 V CA 2.442 64.701 62.300 -0.069 0.000 1.038 236 V CB -1.210 30.572 31.823 -0.069 0.000 0.651 236 V HN 0.827 nan 8.190 nan 0.000 0.450 237 N N -0.410 118.220 118.700 -0.118 0.000 2.069 237 N HA -0.224 4.516 4.740 -0.000 0.000 0.191 237 N C 1.839 177.386 175.510 0.063 0.000 1.031 237 N CA 2.073 55.094 53.050 -0.048 0.000 0.852 237 N CB -0.382 38.058 38.487 -0.078 0.000 1.018 237 N HN 0.651 nan 8.380 nan 0.000 0.423 238 Y N -0.013 120.269 120.300 -0.030 0.000 2.181 238 Y HA -0.129 4.421 4.550 -0.000 0.000 0.288 238 Y C 2.245 178.144 175.900 -0.003 0.000 1.146 238 Y CA 0.451 58.530 58.100 -0.034 0.000 1.164 238 Y CB -0.188 38.233 38.460 -0.064 0.000 0.982 238 Y HN 0.095 nan 8.280 nan 0.000 0.515 239 I N 0.367 121.017 120.570 0.134 0.000 2.127 239 I HA -0.334 3.836 4.170 -0.000 0.000 0.241 239 I C 1.908 178.065 176.117 0.067 0.000 1.075 239 I CA 1.455 62.810 61.300 0.092 0.000 1.334 239 I CB -0.394 37.649 38.000 0.072 0.000 1.040 239 I HN 0.237 nan 8.210 nan 0.000 0.405 240 D N 0.513 120.918 120.400 0.009 0.000 2.117 240 D HA -0.151 4.489 4.640 -0.000 0.000 0.197 240 D C 2.370 178.461 176.300 -0.349 0.000 0.987 240 D CA 1.198 55.088 54.000 -0.183 0.000 0.829 240 D CB -0.215 40.562 40.800 -0.037 0.000 0.961 240 D HN 0.293 nan 8.370 nan 0.000 0.460 241 R N -0.381 120.048 120.500 -0.118 0.000 2.081 241 R HA -0.084 4.256 4.340 -0.000 0.000 0.235 241 R C 2.291 178.537 176.300 -0.090 0.000 1.131 241 R CA 0.724 56.762 56.100 -0.104 0.000 0.960 241 R CB -0.459 29.837 30.300 -0.007 0.000 0.856 241 R HN 0.152 nan 8.270 nan 0.000 0.436 242 F N 1.218 121.090 119.950 -0.130 0.000 2.102 242 F HA -0.148 4.379 4.527 -0.000 0.000 0.298 242 F C 1.717 177.445 175.800 -0.119 0.000 1.105 242 F CA 1.433 59.370 58.000 -0.106 0.000 1.239 242 F CB -0.009 38.950 39.000 -0.068 0.000 0.991 242 F HN -0.075 nan 8.300 nan 0.000 0.474 243 L N -0.676 120.585 121.223 0.064 0.000 2.551 243 L HA -0.125 4.215 4.340 -0.000 0.000 0.228 243 L C 2.102 178.877 176.870 -0.158 0.000 1.153 243 L CA 0.580 55.423 54.840 0.006 0.000 0.851 243 L CB -0.653 41.478 42.059 0.119 0.000 0.959 243 L HN 0.077 nan 8.230 nan 0.000 0.451 244 S N -0.659 114.843 115.700 -0.330 0.000 2.461 244 S HA -0.063 4.407 4.470 -0.000 0.000 0.228 244 S C 1.774 176.295 174.600 -0.131 0.000 1.005 244 S CA 1.236 59.291 58.200 -0.241 0.000 0.942 244 S CB 0.111 63.153 63.200 -0.264 0.000 0.776 244 S HN 0.601 nan 8.310 nan 0.000 0.514 245 S N -0.814 114.770 115.700 -0.192 0.000 2.728 245 S HA 0.417 4.887 4.470 -0.000 0.000 0.257 245 S C 0.135 174.599 174.600 -0.227 0.000 1.060 245 S CA -0.446 57.642 58.200 -0.188 0.000 1.126 245 S CB 0.340 63.420 63.200 -0.201 0.000 1.099 245 S HN 0.126 nan 8.310 nan 0.000 0.617 246 M N 2.217 121.640 119.600 -0.295 0.000 2.253 246 M HA 0.498 4.978 4.480 -0.000 0.000 0.314 246 M C -0.738 175.519 176.300 -0.073 0.000 1.019 246 M CA -0.271 54.871 55.300 -0.263 0.000 0.932 246 M CB 1.498 33.751 32.600 -0.578 0.000 1.606 246 M HN -0.060 nan 8.290 nan 0.000 0.430 247 S N 2.155 117.841 115.700 -0.023 0.000 2.510 247 S HA 0.475 4.945 4.470 -0.000 0.000 0.279 247 S C -0.096 174.545 174.600 0.068 0.000 1.284 247 S CA -0.448 57.770 58.200 0.030 0.000 1.059 247 S CB 0.390 63.602 63.200 0.019 0.000 0.901 247 S HN 0.468 nan 8.310 nan 0.000 0.491 248 V N 5.308 125.278 119.914 0.094 0.000 2.656 248 V HA 0.421 4.541 4.120 -0.000 0.000 0.307 248 V C -0.103 176.036 176.094 0.075 0.000 1.051 248 V CA -0.810 61.553 62.300 0.105 0.000 0.893 248 V CB 1.760 33.672 31.823 0.150 0.000 0.999 248 V HN 0.720 nan 8.190 nan 0.000 0.426 249 L N 4.414 125.674 121.223 0.062 0.000 2.399 249 L HA 0.449 4.789 4.340 -0.000 0.000 0.266 249 L C 1.935 178.836 176.870 0.051 0.000 1.114 249 L CA -0.508 54.362 54.840 0.049 0.000 0.804 249 L CB 0.909 42.993 42.059 0.042 0.000 1.146 249 L HN 0.818 nan 8.230 nan 0.000 0.451 250 R N 1.546 122.070 120.500 0.042 0.000 2.117 250 R HA -0.133 4.207 4.340 -0.000 0.000 0.243 250 R C 1.532 177.858 176.300 0.043 0.000 1.143 250 R CA 1.608 57.731 56.100 0.037 0.000 0.968 250 R CB -0.830 29.484 30.300 0.023 0.000 0.863 250 R HN 0.831 nan 8.270 nan 0.000 0.444 251 G N 0.735 109.564 108.800 0.049 0.000 2.559 251 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.216 251 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.216 251 G C 1.197 176.186 174.900 0.149 0.000 1.126 251 G CA 0.177 45.319 45.100 0.070 0.000 0.778 251 G HN 0.186 nan 8.290 nan 0.000 0.543 252 K N -0.468 119.995 120.400 0.105 0.000 2.355 252 K HA 0.249 4.569 4.320 -0.000 0.000 0.198 252 K C 1.938 178.539 176.600 0.000 0.000 1.039 252 K CA -0.396 55.927 56.287 0.060 0.000 1.075 252 K CB 0.145 32.657 32.500 0.020 0.000 0.870 252 K HN 0.276 nan 8.250 nan 0.000 0.540 253 L N 2.208 123.455 121.223 0.041 0.000 2.013 253 L HA -0.179 4.161 4.340 -0.000 0.000 0.212 253 L C 2.301 179.177 176.870 0.011 0.000 1.073 253 L CA 1.960 56.818 54.840 0.029 0.000 0.753 253 L CB -0.392 41.697 42.059 0.049 0.000 0.890 253 L HN 0.217 nan 8.230 nan 0.000 0.432 254 Q N -1.356 118.473 119.800 0.047 0.000 2.226 254 Q HA -0.216 4.124 4.340 -0.000 0.000 0.204 254 Q C 2.176 178.199 176.000 0.038 0.000 0.975 254 Q CA 1.521 57.358 55.803 0.057 0.000 0.866 254 Q CB -0.136 28.622 28.738 0.033 0.000 0.915 254 Q HN 0.506 nan 8.270 nan 0.000 0.440 255 L N -0.283 120.778 121.223 -0.269 0.000 2.056 255 L HA -0.139 4.201 4.340 -0.000 0.000 0.207 255 L C 2.089 178.767 176.870 -0.321 0.000 1.078 255 L CA 1.365 55.824 54.840 -0.635 0.000 0.749 255 L CB -0.595 40.822 42.059 -1.070 0.000 0.901 255 L HN 0.012 nan 8.230 nan 0.000 0.433 256 V N 0.020 119.770 119.914 -0.275 0.000 2.295 256 V HA -0.227 3.893 4.120 -0.000 0.000 0.246 256 V C 2.622 178.609 176.094 -0.178 0.000 1.049 256 V CA 1.795 63.893 62.300 -0.336 0.000 1.024 256 V CB -1.700 29.916 31.823 -0.344 0.000 0.648 256 V HN 0.613 nan 8.190 nan 0.000 0.447 257 G N -0.143 108.641 108.800 -0.027 0.000 2.459 257 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.217 257 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.217 257 G C 1.696 176.693 174.900 0.161 0.000 1.183 257 G CA 1.715 46.885 45.100 0.116 0.000 0.776 257 G HN 0.479 nan 8.290 nan 0.000 0.552 258 T N 1.750 116.429 114.554 0.209 0.000 2.746 258 T HA -0.004 4.346 4.350 -0.000 0.000 0.267 258 T C 2.795 177.485 174.700 -0.018 0.000 1.039 258 T CA 1.657 63.897 62.100 0.234 0.000 1.142 258 T CB -0.437 68.612 68.868 0.302 0.000 0.866 258 T HN 0.394 nan 8.240 nan 0.000 0.444 259 A N 1.459 124.218 122.820 -0.101 0.000 1.933 259 A HA 0.173 4.493 4.320 -0.000 0.000 0.218 259 A C 2.655 180.142 177.584 -0.161 0.000 1.175 259 A CA 1.801 53.728 52.037 -0.183 0.000 0.628 259 A CB -1.091 17.779 19.000 -0.217 0.000 0.814 259 A HN 0.515 nan 8.150 nan 0.000 0.444 260 A N -1.102 121.664 122.820 -0.089 0.000 1.902 260 A HA -0.099 4.221 4.320 -0.000 0.000 0.217 260 A C 2.170 179.788 177.584 0.056 0.000 1.181 260 A CA 2.172 54.236 52.037 0.044 0.000 0.623 260 A CB -0.485 18.558 19.000 0.072 0.000 0.818 260 A HN 0.508 nan 8.150 nan 0.000 0.443 261 M N -0.709 118.891 119.600 -0.001 0.000 2.117 261 M HA -0.095 4.385 4.480 -0.000 0.000 0.262 261 M C 1.895 178.095 176.300 -0.166 0.000 1.065 261 M CA 1.629 56.940 55.300 0.018 0.000 1.114 261 M CB -0.582 32.127 32.600 0.182 0.000 1.361 261 M HN 0.393 nan 8.290 nan 0.000 0.408 262 L N -0.312 120.555 121.223 -0.594 0.000 2.017 262 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 262 L C 2.060 178.755 176.870 -0.291 0.000 1.073 262 L CA 1.889 56.190 54.840 -0.897 0.000 0.745 262 L CB -0.827 40.653 42.059 -0.966 0.000 0.894 262 L HN 0.407 nan 8.230 nan 0.000 0.432 263 L N -0.600 120.538 121.223 -0.141 0.000 2.046 263 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 263 L C 2.687 179.669 176.870 0.187 0.000 1.077 263 L CA 1.277 56.116 54.840 -0.001 0.000 0.747 263 L CB -0.876 41.147 42.059 -0.060 0.000 0.896 263 L HN 0.429 nan 8.230 nan 0.000 0.432 264 A N -0.652 122.326 122.820 0.264 0.000 1.933 264 A HA -0.200 4.120 4.320 -0.000 0.000 0.218 264 A C 2.474 180.191 177.584 0.222 0.000 1.175 264 A CA 2.123 54.322 52.037 0.269 0.000 0.628 264 A CB -0.556 18.486 19.000 0.069 0.000 0.814 264 A HN 0.424 nan 8.150 nan 0.000 0.444 265 S N -0.150 115.641 115.700 0.151 0.000 2.368 265 S HA -0.141 4.329 4.470 -0.000 0.000 0.224 265 S C 1.922 176.613 174.600 0.152 0.000 1.029 265 S CA 1.536 59.834 58.200 0.162 0.000 0.988 265 S CB -0.240 63.086 63.200 0.211 0.000 0.838 265 S HN 0.625 nan 8.310 nan 0.000 0.462 266 K N 0.131 120.610 120.400 0.131 0.000 2.097 266 K HA -0.052 4.268 4.320 -0.000 0.000 0.206 266 K C 1.843 178.537 176.600 0.156 0.000 1.049 266 K CA 1.208 57.568 56.287 0.122 0.000 0.933 266 K CB -0.247 32.305 32.500 0.086 0.000 0.717 266 K HN 0.330 nan 8.250 nan 0.000 0.442 267 F N 1.620 121.616 119.950 0.077 0.000 2.128 267 F HA -0.150 4.377 4.527 -0.000 0.000 0.295 267 F C 2.312 178.155 175.800 0.072 0.000 1.100 267 F CA 1.514 59.566 58.000 0.086 0.000 1.260 267 F CB 0.200 39.281 39.000 0.135 0.000 1.009 267 F HN -0.071 nan 8.300 nan 0.000 0.476 268 E N 0.064 120.377 120.200 0.188 0.000 2.206 268 E HA 0.028 4.378 4.350 -0.000 0.000 0.195 268 E C 0.487 177.103 176.600 0.026 0.000 0.935 268 E CA 0.192 56.653 56.400 0.102 0.000 0.875 268 E CB -0.173 29.655 29.700 0.214 0.000 0.841 268 E HN 0.145 nan 8.360 nan 0.000 0.477 269 E N 0.605 120.836 120.200 0.051 0.000 2.404 269 E HA 0.003 4.353 4.350 -0.000 0.000 0.261 269 E C 1.492 178.076 176.600 -0.026 0.000 1.074 269 E CA 0.086 56.495 56.400 0.014 0.000 0.917 269 E CB 0.664 30.394 29.700 0.050 0.000 0.965 269 E HN 0.224 nan 8.360 nan 0.000 0.433 270 I N 1.104 121.617 120.570 -0.094 0.000 2.142 270 I HA -0.239 3.931 4.170 -0.000 0.000 0.240 270 I C 0.872 176.978 176.117 -0.017 0.000 1.078 270 I CA 1.457 62.693 61.300 -0.107 0.000 1.343 270 I CB -0.228 37.645 38.000 -0.212 0.000 1.046 270 I HN 0.468 nan 8.210 nan 0.000 0.405 271 Y N -0.006 120.310 120.300 0.026 0.000 2.406 271 Y HA 0.672 5.222 4.550 -0.000 0.000 0.340 271 Y C -2.918 173.015 175.900 0.056 0.000 0.975 271 Y CA -3.078 55.043 58.100 0.034 0.000 1.056 271 Y CB 0.246 38.723 38.460 0.029 0.000 1.210 271 Y HN -0.204 nan 8.280 nan 0.000 0.448 272 P HA 0.329 nan 4.420 nan 0.000 0.276 272 P C -2.718 174.742 177.300 0.267 0.000 1.252 272 P CA -1.608 61.633 63.100 0.234 0.000 0.802 272 P CB 0.791 32.603 31.700 0.187 0.000 1.035 273 P HA 0.086 nan 4.420 nan 0.000 0.269 273 P C 0.020 177.442 177.300 0.203 0.000 1.209 273 P CA -0.015 63.176 63.100 0.151 0.000 0.776 273 P CB 0.233 31.846 31.700 -0.145 0.000 0.876 274 E N 0.767 121.041 120.200 0.125 0.000 2.408 274 E HA 0.028 4.378 4.350 -0.000 0.000 0.259 274 E C 0.583 177.294 176.600 0.183 0.000 1.110 274 E CA -0.756 55.716 56.400 0.120 0.000 0.929 274 E CB 0.215 29.954 29.700 0.064 0.000 0.971 274 E HN 0.042 nan 8.360 nan 0.000 0.438 275 V N 1.759 121.769 119.914 0.160 0.000 2.324 275 V HA -0.355 3.765 4.120 -0.000 0.000 0.250 275 V C 2.396 178.611 176.094 0.200 0.000 1.060 275 V CA 2.522 64.934 62.300 0.187 0.000 1.042 275 V CB -1.162 30.722 31.823 0.102 0.000 0.650 275 V HN 0.882 nan 8.190 nan 0.000 0.450 276 A N -0.142 122.759 122.820 0.135 0.000 1.948 276 A HA -0.249 4.071 4.320 -0.000 0.000 0.220 276 A C 2.182 179.851 177.584 0.143 0.000 1.177 276 A CA 1.895 54.010 52.037 0.128 0.000 0.636 276 A CB -0.435 18.616 19.000 0.086 0.000 0.815 276 A HN 0.581 nan 8.150 nan 0.000 0.449 277 E N -0.791 119.452 120.200 0.071 0.000 2.110 277 E HA -0.162 4.188 4.350 -0.000 0.000 0.193 277 E C 1.662 178.182 176.600 -0.132 0.000 0.988 277 E CA 0.997 57.370 56.400 -0.045 0.000 0.804 277 E CB -0.464 29.079 29.700 -0.261 0.000 0.745 277 E HN 0.761 nan 8.360 nan 0.000 0.458 278 F N 0.463 120.392 119.950 -0.036 0.000 2.259 278 F HA -0.111 4.416 4.527 -0.000 0.000 0.298 278 F C 2.397 178.280 175.800 0.140 0.000 1.088 278 F CA 0.473 58.478 58.000 0.008 0.000 1.358 278 F CB -0.126 38.868 39.000 -0.010 0.000 1.040 278 F HN -0.159 nan 8.300 nan 0.000 0.505 279 V N -1.125 118.975 119.914 0.310 0.000 2.427 279 V HA -0.309 3.811 4.120 -0.000 0.000 0.248 279 V C 1.969 178.218 176.094 0.258 0.000 1.051 279 V CA 1.595 64.055 62.300 0.267 0.000 1.048 279 V CB -0.854 31.096 31.823 0.212 0.000 0.666 279 V HN 0.354 nan 8.190 nan 0.000 0.456 280 Y N 1.567 121.949 120.300 0.138 0.000 2.181 280 Y HA -0.231 4.319 4.550 -0.000 0.000 0.288 280 Y C 2.297 178.298 175.900 0.169 0.000 1.146 280 Y CA 2.215 60.394 58.100 0.132 0.000 1.164 280 Y CB -0.183 38.353 38.460 0.128 0.000 0.982 280 Y HN 0.397 nan 8.280 nan 0.000 0.515 281 I N -1.937 118.819 120.570 0.310 0.000 2.830 281 I HA -0.106 4.064 4.170 -0.000 0.000 0.263 281 I C 1.920 178.295 176.117 0.430 0.000 1.230 281 I CA 1.592 63.092 61.300 0.334 0.000 1.480 281 I CB -0.959 37.223 38.000 0.304 0.000 1.095 281 I HN 0.255 nan 8.210 nan 0.000 0.455 282 T N -2.666 112.084 114.554 0.327 0.000 3.118 282 T HA -0.055 4.295 4.350 -0.000 0.000 0.260 282 T C 0.907 175.603 174.700 -0.007 0.000 1.139 282 T CA 0.598 62.815 62.100 0.195 0.000 1.085 282 T CB -0.494 68.498 68.868 0.207 0.000 0.934 282 T HN 0.521 nan 8.240 nan 0.000 0.518 283 D N 1.620 122.001 120.400 -0.031 0.000 2.739 283 D HA -0.150 4.490 4.640 -0.000 0.000 0.240 283 D C -0.304 175.921 176.300 -0.125 0.000 1.114 283 D CA 0.982 54.907 54.000 -0.126 0.000 0.695 283 D CB -1.995 38.744 40.800 -0.101 0.000 1.078 283 D HN 0.513 nan 8.370 nan 0.000 0.434 284 D N -1.962 118.384 120.400 -0.090 0.000 2.983 284 D HA -0.196 4.444 4.640 -0.000 0.000 0.225 284 D C 1.151 177.380 176.300 -0.119 0.000 1.174 284 D CA 1.480 55.441 54.000 -0.064 0.000 0.831 284 D CB -1.342 39.425 40.800 -0.055 0.000 1.104 284 D HN 0.529 nan 8.370 nan 0.000 0.421 285 T N -1.424 112.994 114.554 -0.226 0.000 2.812 285 T HA -0.088 4.261 4.350 -0.000 0.000 0.264 285 T C 0.782 175.175 174.700 -0.510 0.000 1.042 285 T CA 1.127 62.950 62.100 -0.463 0.000 1.140 285 T CB 0.080 68.492 68.868 -0.760 0.000 0.870 285 T HN 0.245 nan 8.240 nan 0.000 0.445 286 Y N 1.000 121.307 120.300 0.011 0.000 2.549 286 Y HA 0.525 5.075 4.550 -0.000 0.000 0.339 286 Y C 0.721 176.642 175.900 0.036 0.000 1.053 286 Y CA -1.863 56.248 58.100 0.020 0.000 1.105 286 Y CB 0.671 39.144 38.460 0.022 0.000 1.258 286 Y HN -0.080 nan 8.280 nan 0.000 0.478 287 T N -2.554 112.120 114.554 0.200 0.000 2.847 287 T HA 0.248 4.598 4.350 -0.000 0.000 0.279 287 T C 1.110 175.885 174.700 0.124 0.000 0.984 287 T CA -0.778 61.398 62.100 0.128 0.000 0.988 287 T CB 1.405 70.326 68.868 0.089 0.000 1.040 287 T HN 0.789 nan 8.240 nan 0.000 0.528 288 K N 0.580 121.041 120.400 0.101 0.000 2.020 288 K HA -0.218 4.102 4.320 -0.000 0.000 0.212 288 K C 2.310 178.947 176.600 0.061 0.000 1.050 288 K CA 1.847 58.187 56.287 0.088 0.000 0.929 288 K CB -0.263 32.283 32.500 0.076 0.000 0.714 288 K HN 0.707 nan 8.250 nan 0.000 0.443 289 K N 0.486 120.916 120.400 0.051 0.000 2.074 289 K HA -0.240 4.080 4.320 -0.000 0.000 0.209 289 K C 2.221 178.833 176.600 0.020 0.000 1.048 289 K CA 1.978 58.283 56.287 0.030 0.000 0.926 289 K CB -0.000 32.516 32.500 0.027 0.000 0.713 289 K HN 0.271 nan 8.250 nan 0.000 0.444 290 Q N -0.239 119.581 119.800 0.033 0.000 2.084 290 Q HA -0.144 4.196 4.340 -0.000 0.000 0.202 290 Q C 2.087 178.065 176.000 -0.036 0.000 0.978 290 Q CA 1.685 57.492 55.803 0.005 0.000 0.844 290 Q CB 0.052 28.815 28.738 0.041 0.000 0.898 290 Q HN 0.150 nan 8.270 nan 0.000 0.426 291 V N 1.069 120.980 119.914 -0.005 0.000 2.295 291 V HA -0.265 3.855 4.120 -0.000 0.000 0.246 291 V C 2.168 178.235 176.094 -0.045 0.000 1.049 291 V CA 1.565 63.846 62.300 -0.031 0.000 1.024 291 V CB -0.536 31.308 31.823 0.034 0.000 0.648 291 V HN 0.369 nan 8.190 nan 0.000 0.447 292 L N -0.759 120.456 121.223 -0.014 0.000 2.093 292 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 292 L C 2.789 179.660 176.870 0.001 0.000 1.085 292 L CA 1.507 56.343 54.840 -0.007 0.000 0.755 292 L CB -0.555 41.510 42.059 0.011 0.000 0.904 292 L HN 0.240 nan 8.230 nan 0.000 0.435 293 R N -0.804 119.689 120.500 -0.012 0.000 2.090 293 R HA -0.138 4.202 4.340 -0.000 0.000 0.228 293 R C 2.209 178.510 176.300 0.002 0.000 1.110 293 R CA 1.166 57.259 56.100 -0.011 0.000 0.973 293 R CB -0.218 30.062 30.300 -0.034 0.000 0.869 293 R HN 0.185 nan 8.270 nan 0.000 0.440 294 M N 1.289 120.857 119.600 -0.053 0.000 2.175 294 M HA -0.144 4.336 4.480 -0.000 0.000 0.264 294 M C 1.897 178.132 176.300 -0.109 0.000 1.063 294 M CA 1.639 56.877 55.300 -0.104 0.000 1.119 294 M CB -0.234 32.250 32.600 -0.192 0.000 1.377 294 M HN 0.049 nan 8.290 nan 0.000 0.415 295 E N -1.322 118.822 120.200 -0.092 0.000 2.038 295 E HA -0.321 4.029 4.350 -0.000 0.000 0.195 295 E C 2.069 178.616 176.600 -0.087 0.000 1.000 295 E CA 1.915 58.249 56.400 -0.110 0.000 0.803 295 E CB -0.377 29.269 29.700 -0.091 0.000 0.750 295 E HN 0.769 nan 8.360 nan 0.000 0.448 296 H N -0.249 118.758 119.070 -0.105 0.000 2.319 296 H HA -0.176 4.380 4.556 -0.000 0.000 0.297 296 H C 2.135 177.409 175.328 -0.089 0.000 1.097 296 H CA 1.889 57.883 56.048 -0.090 0.000 1.285 296 H CB -0.121 29.619 29.762 -0.038 0.000 1.368 296 H HN 0.192 nan 8.280 nan 0.000 0.495 297 L N -0.046 121.254 121.223 0.129 0.000 2.017 297 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 297 L C 2.387 179.334 176.870 0.128 0.000 1.073 297 L CA 1.340 56.264 54.840 0.140 0.000 0.745 297 L CB -0.752 41.413 42.059 0.177 0.000 0.894 297 L HN 0.275 nan 8.230 nan 0.000 0.432 298 V N -0.434 119.513 119.914 0.055 0.000 2.287 298 V HA -0.326 3.794 4.120 -0.000 0.000 0.248 298 V C 2.603 178.616 176.094 -0.135 0.000 1.053 298 V CA 1.979 64.313 62.300 0.058 0.000 1.027 298 V CB -0.604 31.107 31.823 -0.187 0.000 0.646 298 V HN 0.420 nan 8.190 nan 0.000 0.447 299 L N -0.205 120.814 121.223 -0.339 0.000 2.012 299 L HA -0.260 4.080 4.340 -0.000 0.000 0.210 299 L C 2.662 179.191 176.870 -0.568 0.000 1.073 299 L CA 2.145 56.591 54.840 -0.656 0.000 0.748 299 L CB -0.653 40.814 42.059 -0.987 0.000 0.891 299 L HN 0.348 nan 8.230 nan 0.000 0.431 300 K N 0.056 120.233 120.400 -0.371 0.000 2.032 300 K HA -0.182 4.138 4.320 -0.000 0.000 0.209 300 K C 1.988 178.519 176.600 -0.115 0.000 1.048 300 K CA 1.734 57.909 56.287 -0.188 0.000 0.927 300 K CB -0.039 32.406 32.500 -0.091 0.000 0.712 300 K HN 0.101 nan 8.250 nan 0.000 0.441 301 V N 1.726 121.586 119.914 -0.090 0.000 2.358 301 V HA -0.208 3.912 4.120 -0.000 0.000 0.246 301 V C 2.118 178.146 176.094 -0.110 0.000 1.047 301 V CA 1.420 63.651 62.300 -0.116 0.000 1.035 301 V CB -0.267 31.429 31.823 -0.211 0.000 0.658 301 V HN 0.339 nan 8.190 nan 0.000 0.452 302 L N 0.843 121.996 121.223 -0.116 0.000 2.599 302 L HA 0.039 4.379 4.340 -0.000 0.000 0.230 302 L C 1.330 178.134 176.870 -0.110 0.000 1.141 302 L CA 0.824 55.586 54.840 -0.130 0.000 0.877 302 L CB -1.190 40.743 42.059 -0.210 0.000 1.009 302 L HN 0.697 nan 8.230 nan 0.000 0.447 303 T N -3.702 110.801 114.554 -0.086 0.000 3.795 303 T HA -0.329 4.021 4.350 -0.000 0.000 0.370 303 T C 0.428 175.216 174.700 0.147 0.000 0.761 303 T CA 0.676 62.795 62.100 0.033 0.000 1.923 303 T CB -2.716 66.174 68.868 0.036 0.000 1.795 303 T HN 0.374 nan 8.240 nan 0.000 0.762 304 F N -1.004 118.880 119.950 -0.112 0.000 2.987 304 F HA -0.187 4.340 4.527 -0.000 0.000 0.309 304 F C 0.640 176.374 175.800 -0.111 0.000 0.724 304 F CA 1.430 59.363 58.000 -0.113 0.000 1.079 304 F CB -1.430 37.526 39.000 -0.074 0.000 1.432 304 F HN 0.545 nan 8.300 nan 0.000 0.351 305 D N 2.059 122.460 120.400 0.002 0.000 2.483 305 D HA 0.293 4.933 4.640 -0.000 0.000 0.220 305 D C 1.190 177.412 176.300 -0.130 0.000 1.173 305 D CA -0.027 53.959 54.000 -0.023 0.000 0.964 305 D CB 0.390 41.183 40.800 -0.011 0.000 1.046 305 D HN 0.337 nan 8.370 nan 0.000 0.517 306 L N 0.438 121.550 121.223 -0.186 0.000 2.556 306 L HA 0.163 4.503 4.340 -0.000 0.000 0.226 306 L C 1.590 178.164 176.870 -0.494 0.000 1.089 306 L CA 0.060 54.661 54.840 -0.399 0.000 0.864 306 L CB 0.221 41.969 42.059 -0.517 0.000 1.067 306 L HN 0.174 nan 8.230 nan 0.000 0.477 307 A N 1.505 124.109 122.820 -0.361 0.000 3.029 307 A HA 0.505 4.825 4.320 -0.000 0.000 0.251 307 A C 0.843 178.384 177.584 -0.071 0.000 1.749 307 A CA -0.096 51.805 52.037 -0.225 0.000 1.386 307 A CB -0.919 18.182 19.000 0.167 0.000 1.043 307 A HN 0.230 nan 8.150 nan 0.000 0.638 308 A N 1.642 124.415 122.820 -0.078 0.000 2.401 308 A HA 0.587 4.907 4.320 -0.000 0.000 0.259 308 A C -2.430 175.140 177.584 -0.023 0.000 1.103 308 A CA -1.309 50.717 52.037 -0.018 0.000 0.789 308 A CB -0.083 18.933 19.000 0.026 0.000 1.035 308 A HN 0.420 nan 8.150 nan 0.000 0.491 309 P HA 0.307 nan 4.420 nan 0.000 0.271 309 P C -0.026 177.297 177.300 0.038 0.000 1.218 309 P CA 0.152 63.231 63.100 -0.034 0.000 0.780 309 P CB 0.976 32.676 31.700 0.001 0.000 0.901 310 T N -2.182 112.375 114.554 0.005 0.000 2.901 310 T HA 0.295 4.645 4.350 -0.000 0.000 0.293 310 T C 0.998 175.747 174.700 0.082 0.000 1.084 310 T CA -0.756 61.372 62.100 0.047 0.000 1.008 310 T CB 0.584 69.433 68.868 -0.032 0.000 1.170 310 T HN -0.041 nan 8.240 nan 0.000 0.509 311 V N 1.553 121.513 119.914 0.075 0.000 2.282 311 V HA -0.211 3.909 4.120 -0.000 0.000 0.249 311 V C 2.816 178.828 176.094 -0.136 0.000 1.057 311 V CA 2.576 64.901 62.300 0.042 0.000 1.032 311 V CB -1.339 30.526 31.823 0.071 0.000 0.645 311 V HN 0.999 nan 8.190 nan 0.000 0.447 312 N N -0.106 118.338 118.700 -0.427 0.000 2.060 312 N HA -0.251 4.489 4.740 -0.000 0.000 0.195 312 N C 1.927 177.270 175.510 -0.279 0.000 1.028 312 N CA 2.011 54.813 53.050 -0.413 0.000 0.861 312 N CB -0.211 37.919 38.487 -0.595 0.000 1.029 312 N HN 0.587 nan 8.380 nan 0.000 0.428 313 Q N -1.357 118.286 119.800 -0.260 0.000 2.050 313 Q HA -0.116 4.224 4.340 -0.000 0.000 0.202 313 Q C 1.843 177.584 176.000 -0.431 0.000 0.980 313 Q CA 1.525 57.141 55.803 -0.311 0.000 0.840 313 Q CB -0.195 28.331 28.738 -0.353 0.000 0.898 313 Q HN 0.449 nan 8.270 nan 0.000 0.424 314 F N 0.363 120.096 119.950 -0.360 0.000 2.146 314 F HA -0.193 4.334 4.527 -0.000 0.000 0.298 314 F C 2.060 177.265 175.800 -0.993 0.000 1.096 314 F CA 0.861 58.483 58.000 -0.630 0.000 1.275 314 F CB -0.163 38.499 39.000 -0.563 0.000 1.008 314 F HN 0.026 nan 8.300 nan 0.000 0.480 315 L N -0.664 120.214 121.223 -0.575 0.000 2.012 315 L HA -0.271 4.069 4.340 -0.000 0.000 0.210 315 L C 2.436 178.618 176.870 -1.147 0.000 1.073 315 L CA 1.701 56.032 54.840 -0.848 0.000 0.748 315 L CB -1.161 40.483 42.059 -0.692 0.000 0.891 315 L HN 0.137 nan 8.230 nan 0.000 0.431 316 T N -1.009 113.147 114.554 -0.664 0.000 2.665 316 T HA -0.234 4.116 4.350 -0.000 0.000 0.268 316 T C 1.917 176.474 174.700 -0.238 0.000 1.035 316 T CA 1.334 63.235 62.100 -0.332 0.000 1.151 316 T CB -0.150 68.630 68.868 -0.146 0.000 0.862 316 T HN 0.332 nan 8.240 nan 0.000 0.438 317 Q N 0.011 119.644 119.800 -0.277 0.000 2.084 317 Q HA -0.085 4.255 4.340 -0.000 0.000 0.202 317 Q C 2.196 178.179 176.000 -0.028 0.000 0.978 317 Q CA 1.446 57.166 55.803 -0.137 0.000 0.844 317 Q CB -0.590 28.090 28.738 -0.096 0.000 0.898 317 Q HN 0.621 nan 8.270 nan 0.000 0.426 318 Y N -0.345 119.799 120.300 -0.259 0.000 2.242 318 Y HA -0.115 4.435 4.550 -0.000 0.000 0.291 318 Y C 2.127 177.821 175.900 -0.343 0.000 1.137 318 Y CA -0.075 57.770 58.100 -0.425 0.000 1.181 318 Y CB -0.854 37.186 38.460 -0.700 0.000 0.989 318 Y HN 0.026 nan 8.280 nan 0.000 0.527 319 F N -0.157 119.712 119.950 -0.136 0.000 2.307 319 F HA -0.173 4.354 4.527 -0.000 0.000 0.301 319 F C 1.950 177.763 175.800 0.021 0.000 1.076 319 F CA 0.558 58.539 58.000 -0.031 0.000 1.383 319 F CB -1.431 37.596 39.000 0.046 0.000 1.055 319 F HN 0.053 nan 8.300 nan 0.000 0.526 320 L N -1.170 120.155 121.223 0.170 0.000 2.465 320 L HA -0.133 4.207 4.340 -0.000 0.000 0.224 320 L C 1.619 178.431 176.870 -0.097 0.000 1.145 320 L CA 0.804 55.642 54.840 -0.004 0.000 0.834 320 L CB -0.620 41.334 42.059 -0.175 0.000 0.944 320 L HN 0.240 nan 8.230 nan 0.000 0.451 321 H N -0.733 118.337 119.070 -0.001 0.000 2.520 321 H HA 0.221 4.777 4.556 -0.000 0.000 0.284 321 H C 0.245 175.628 175.328 0.092 0.000 1.037 321 H CA -0.203 55.842 56.048 -0.005 0.000 1.168 321 H CB 0.459 30.166 29.762 -0.092 0.000 1.497 321 H HN 0.448 nan 8.280 nan 0.000 0.547 322 Q N 1.163 121.109 119.800 0.244 0.000 2.327 322 Q HA 0.311 4.651 4.340 -0.000 0.000 0.254 322 Q C 0.265 176.336 176.000 0.118 0.000 0.952 322 Q CA -0.038 55.911 55.803 0.244 0.000 0.884 322 Q CB 0.987 29.869 28.738 0.240 0.000 1.224 322 Q HN 0.464 nan 8.270 nan 0.000 0.422 323 Q N 2.697 122.553 119.800 0.094 0.000 2.616 323 Q HA 0.392 4.732 4.340 -0.000 0.000 0.250 323 Q C -2.570 173.448 176.000 0.031 0.000 0.991 323 Q CA -1.462 54.369 55.803 0.048 0.000 0.707 323 Q CB 0.441 29.202 28.738 0.038 0.000 1.247 323 Q HN 0.504 nan 8.270 nan 0.000 0.491 324 P HA 0.808 nan 4.420 nan 0.000 0.306 324 P C -0.161 177.156 177.300 0.027 0.000 1.309 324 P CA -0.282 62.831 63.100 0.021 0.000 0.759 324 P CB 0.725 32.429 31.700 0.007 0.000 1.314 325 A N 0.745 123.577 122.820 0.019 0.000 2.462 325 A HA 0.283 4.603 4.320 -0.000 0.000 0.243 325 A C 0.296 177.863 177.584 -0.028 0.000 1.076 325 A CA -0.075 51.966 52.037 0.007 0.000 0.773 325 A CB -0.670 18.330 19.000 0.000 0.000 1.010 325 A HN 0.600 nan 8.150 nan 0.000 0.493 326 N N 1.277 119.942 118.700 -0.059 0.000 2.480 326 N HA 0.151 4.891 4.740 -0.000 0.000 0.289 326 N C 0.690 176.108 175.510 -0.154 0.000 1.073 326 N CA -0.087 52.907 53.050 -0.093 0.000 0.885 326 N CB 1.586 40.028 38.487 -0.074 0.000 1.421 326 N HN 0.708 nan 8.380 nan 0.000 0.503 327 C N 2.871 122.058 119.300 -0.188 0.000 2.435 327 C HA 0.088 4.548 4.460 -0.000 0.000 0.279 327 C C 2.284 177.083 174.990 -0.320 0.000 1.321 327 C CA 0.260 59.139 59.018 -0.232 0.000 1.752 327 C CB -0.544 27.076 27.740 -0.200 0.000 1.959 327 C HN 0.678 nan 8.230 nan 0.000 0.500 328 K N 1.206 121.384 120.400 -0.370 0.000 2.026 328 K HA -0.078 4.242 4.320 -0.000 0.000 0.208 328 K C 2.173 178.728 176.600 -0.076 0.000 1.048 328 K CA 1.645 57.798 56.287 -0.223 0.000 0.929 328 K CB -0.254 32.145 32.500 -0.167 0.000 0.713 328 K HN 0.472 nan 8.250 nan 0.000 0.439 329 V N 1.703 121.563 119.914 -0.090 0.000 2.287 329 V HA -0.279 3.841 4.120 -0.000 0.000 0.248 329 V C 2.021 178.107 176.094 -0.013 0.000 1.053 329 V CA 1.876 64.149 62.300 -0.045 0.000 1.027 329 V CB -0.437 31.348 31.823 -0.062 0.000 0.646 329 V HN 0.380 nan 8.190 nan 0.000 0.447 330 E N 0.069 120.161 120.200 -0.180 0.000 2.058 330 E HA -0.197 4.153 4.350 -0.000 0.000 0.194 330 E C 2.415 179.088 176.600 0.122 0.000 0.997 330 E CA 1.748 57.932 56.400 -0.361 0.000 0.801 330 E CB -0.238 29.087 29.700 -0.626 0.000 0.746 330 E HN 0.552 nan 8.360 nan 0.000 0.450 331 S N 0.964 116.776 115.700 0.186 0.000 2.368 331 S HA -0.145 4.325 4.470 -0.000 0.000 0.225 331 S C 1.935 176.716 174.600 0.302 0.000 1.030 331 S CA 0.704 59.139 58.200 0.392 0.000 0.999 331 S CB -0.228 63.267 63.200 0.492 0.000 0.844 331 S HN 0.134 nan 8.310 nan 0.000 0.459 332 L N 1.963 123.296 121.223 0.182 0.000 2.046 332 L HA -0.007 4.333 4.340 -0.000 0.000 0.208 332 L C 2.344 179.283 176.870 0.115 0.000 1.077 332 L CA 1.784 56.697 54.840 0.122 0.000 0.747 332 L CB -1.004 41.099 42.059 0.073 0.000 0.896 332 L HN 0.251 nan 8.230 nan 0.000 0.432 333 A N -0.936 122.007 122.820 0.206 0.000 1.902 333 A HA -0.209 4.111 4.320 -0.000 0.000 0.217 333 A C 2.215 179.925 177.584 0.211 0.000 1.181 333 A CA 2.032 54.236 52.037 0.279 0.000 0.623 333 A CB -0.514 18.854 19.000 0.614 0.000 0.818 333 A HN 0.458 nan 8.150 nan 0.000 0.443 334 M N -1.632 118.139 119.600 0.286 0.000 2.117 334 M HA -0.082 4.398 4.480 -0.000 0.000 0.262 334 M C 2.128 178.400 176.300 -0.047 0.000 1.065 334 M CA 1.291 56.728 55.300 0.228 0.000 1.114 334 M CB -1.352 31.494 32.600 0.410 0.000 1.361 334 M HN 0.574 nan 8.290 nan 0.000 0.408 335 F N 1.512 121.149 119.950 -0.521 0.000 2.075 335 F HA -0.187 4.340 4.527 -0.000 0.000 0.297 335 F C 2.046 177.516 175.800 -0.550 0.000 1.113 335 F CA 1.581 58.943 58.000 -1.063 0.000 1.218 335 F CB -0.660 37.727 39.000 -1.022 0.000 0.984 335 F HN 0.010 nan 8.300 nan 0.000 0.472 336 L N 0.031 120.889 121.223 -0.609 0.000 2.046 336 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 336 L C 2.825 179.427 176.870 -0.448 0.000 1.077 336 L CA 1.321 55.779 54.840 -0.638 0.000 0.747 336 L CB -1.667 40.149 42.059 -0.406 0.000 0.896 336 L HN 0.368 nan 8.230 nan 0.000 0.432 337 G N -0.586 108.066 108.800 -0.246 0.000 2.422 337 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.218 337 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.218 337 G C 1.480 176.300 174.900 -0.134 0.000 1.146 337 G CA 0.554 45.578 45.100 -0.128 0.000 0.769 337 G HN 0.385 nan 8.290 nan 0.000 0.547 338 E N -0.215 119.882 120.200 -0.172 0.000 2.106 338 E HA 0.019 4.369 4.350 -0.000 0.000 0.192 338 E C 2.597 179.019 176.600 -0.295 0.000 0.984 338 E CA 0.217 56.500 56.400 -0.195 0.000 0.806 338 E CB -0.144 29.503 29.700 -0.090 0.000 0.750 338 E HN 0.383 nan 8.360 nan 0.000 0.458 339 L N 0.926 121.884 121.223 -0.442 0.000 2.079 339 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 339 L C 2.685 179.336 176.870 -0.365 0.000 1.081 339 L CA 1.386 55.965 54.840 -0.436 0.000 0.752 339 L CB -0.602 41.105 42.059 -0.587 0.000 0.896 339 L HN 0.219 nan 8.230 nan 0.000 0.433 340 S N 0.003 115.413 115.700 -0.483 0.000 2.442 340 S HA -0.136 4.334 4.470 -0.000 0.000 0.236 340 S C 1.875 176.323 174.600 -0.255 0.000 1.007 340 S CA 0.783 58.565 58.200 -0.698 0.000 0.965 340 S CB -0.529 62.124 63.200 -0.911 0.000 0.773 340 S HN 0.420 nan 8.310 nan 0.000 0.504 341 L N 0.558 121.666 121.223 -0.191 0.000 2.201 341 L HA -0.005 4.335 4.340 -0.000 0.000 0.212 341 L C 2.430 179.287 176.870 -0.021 0.000 1.105 341 L CA 0.670 55.449 54.840 -0.102 0.000 0.775 341 L CB -0.558 41.386 42.059 -0.192 0.000 0.913 341 L HN 0.317 nan 8.230 nan 0.000 0.440 342 I N -0.541 120.006 120.570 -0.039 0.000 2.286 342 I HA -0.134 4.036 4.170 -0.000 0.000 0.245 342 I C 0.330 176.512 176.117 0.108 0.000 1.104 342 I CA 1.194 62.500 61.300 0.011 0.000 1.397 342 I CB -0.640 37.303 38.000 -0.095 0.000 1.072 342 I HN 0.207 nan 8.210 nan 0.000 0.417 343 D N 1.514 122.019 120.400 0.175 0.000 2.473 343 D HA 0.357 4.997 4.640 -0.000 0.000 0.226 343 D C 1.210 177.631 176.300 0.202 0.000 1.089 343 D CA -0.009 54.123 54.000 0.220 0.000 0.883 343 D CB 1.787 42.756 40.800 0.283 0.000 1.029 343 D HN 0.012 nan 8.370 nan 0.000 0.517 344 A N 2.360 125.248 122.820 0.115 0.000 1.948 344 A HA -0.175 4.145 4.320 -0.000 0.000 0.220 344 A C 1.084 178.665 177.584 -0.004 0.000 1.177 344 A CA 1.190 53.267 52.037 0.067 0.000 0.636 344 A CB -0.017 18.979 19.000 -0.005 0.000 0.815 344 A HN 0.387 nan 8.150 nan 0.000 0.449 345 D N -1.087 119.289 120.400 -0.040 0.000 2.317 345 D HA 0.376 5.016 4.640 -0.000 0.000 0.234 345 D C -2.051 174.164 176.300 -0.142 0.000 1.112 345 D CA -2.088 51.851 54.000 -0.102 0.000 0.840 345 D CB 1.488 42.233 40.800 -0.093 0.000 1.078 345 D HN 0.107 nan 8.370 nan 0.000 0.486 346 P HA 0.077 nan 4.420 nan 0.000 0.275 346 P C 0.723 177.836 177.300 -0.311 0.000 1.310 346 P CA 0.088 62.979 63.100 -0.349 0.000 0.904 346 P CB 0.073 31.547 31.700 -0.377 0.000 1.381 347 Y N 0.060 120.410 120.300 0.083 0.000 2.497 347 Y HA 0.005 4.555 4.550 -0.000 0.000 0.292 347 Y C 2.205 178.160 175.900 0.091 0.000 1.137 347 Y CA 0.427 58.623 58.100 0.161 0.000 1.285 347 Y CB -0.754 37.785 38.460 0.130 0.000 0.991 347 Y HN -0.157 nan 8.280 nan 0.000 0.556 348 L N 0.026 121.316 121.223 0.111 0.000 2.362 348 L HA -0.189 4.151 4.340 -0.000 0.000 0.219 348 L C 1.931 178.787 176.870 -0.022 0.000 1.134 348 L CA 1.151 56.040 54.840 0.083 0.000 0.807 348 L CB -0.331 41.782 42.059 0.090 0.000 0.927 348 L HN 0.210 nan 8.230 nan 0.000 0.447 349 K N -0.619 119.666 120.400 -0.191 0.000 2.365 349 K HA -0.052 4.268 4.320 -0.000 0.000 0.199 349 K C -0.293 176.048 176.600 -0.432 0.000 1.045 349 K CA 0.725 56.775 56.287 -0.395 0.000 0.962 349 K CB 0.048 32.137 32.500 -0.684 0.000 0.759 349 K HN 0.202 nan 8.250 nan 0.000 0.469 350 Y N 0.560 120.871 120.300 0.019 0.000 2.377 350 Y HA 0.294 4.844 4.550 -0.000 0.000 0.339 350 Y C 0.302 176.205 175.900 0.005 0.000 1.011 350 Y CA -1.234 56.867 58.100 0.001 0.000 1.093 350 Y CB 1.120 39.596 38.460 0.026 0.000 1.201 350 Y HN -0.219 nan 8.280 nan 0.000 0.455 351 L N 4.838 126.139 121.223 0.129 0.000 2.439 351 L HA 0.112 4.452 4.340 -0.000 0.000 0.269 351 L C -1.474 175.406 176.870 0.016 0.000 1.179 351 L CA -1.451 53.421 54.840 0.053 0.000 0.828 351 L CB 0.490 42.555 42.059 0.011 0.000 1.106 351 L HN 0.480 nan 8.230 nan 0.000 0.467 352 P HA -0.211 nan 4.420 nan 0.000 0.216 352 P C 1.566 178.734 177.300 -0.221 0.000 1.150 352 P CA 1.569 64.671 63.100 0.005 0.000 0.843 352 P CB 0.096 31.896 31.700 0.167 0.000 0.787 353 S N -1.599 113.715 115.700 -0.643 0.000 2.399 353 S HA -0.110 4.360 4.470 -0.000 0.000 0.231 353 S C 1.929 176.459 174.600 -0.118 0.000 1.022 353 S CA 1.351 59.023 58.200 -0.880 0.000 0.983 353 S CB -1.607 60.998 63.200 -0.990 0.000 0.803 353 S HN -0.022 nan 8.310 nan 0.000 0.480 354 V N 1.964 121.780 119.914 -0.163 0.000 2.346 354 V HA 0.001 4.121 4.120 -0.000 0.000 0.244 354 V C 2.459 178.417 176.094 -0.228 0.000 1.037 354 V CA 1.455 63.586 62.300 -0.281 0.000 1.029 354 V CB -0.667 30.975 31.823 -0.301 0.000 0.663 354 V HN 0.465 nan 8.190 nan 0.000 0.454 355 I N 0.792 121.280 120.570 -0.137 0.000 2.163 355 I HA -0.276 3.894 4.170 -0.000 0.000 0.243 355 I C 2.703 178.786 176.117 -0.056 0.000 1.085 355 I CA 1.664 62.890 61.300 -0.124 0.000 1.347 355 I CB -0.630 37.333 38.000 -0.061 0.000 1.044 355 I HN 0.302 nan 8.210 nan 0.000 0.408 356 A N 1.033 123.873 122.820 0.033 0.000 1.902 356 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 356 A C 2.452 180.258 177.584 0.370 0.000 1.181 356 A CA 1.917 54.067 52.037 0.188 0.000 0.623 356 A CB -1.464 17.627 19.000 0.151 0.000 0.818 356 A HN 0.471 nan 8.150 nan 0.000 0.443 357 G N -0.348 108.600 108.800 0.246 0.000 2.491 357 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.218 357 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.218 357 G C 1.798 176.517 174.900 -0.302 0.000 1.180 357 G CA 1.812 46.763 45.100 -0.248 0.000 0.774 357 G HN 0.844 nan 8.290 nan 0.000 0.562 358 A N 1.175 123.846 122.820 -0.248 0.000 1.858 358 A HA 0.231 4.551 4.320 -0.000 0.000 0.216 358 A C 2.867 180.458 177.584 0.011 0.000 1.190 358 A CA 2.561 54.495 52.037 -0.171 0.000 0.617 358 A CB -0.978 17.894 19.000 -0.214 0.000 0.827 358 A HN 0.937 nan 8.150 nan 0.000 0.443 359 A N -1.393 121.454 122.820 0.045 0.000 1.940 359 A HA -0.075 4.245 4.320 -0.000 0.000 0.219 359 A C 2.054 179.781 177.584 0.238 0.000 1.176 359 A CA 1.754 53.844 52.037 0.088 0.000 0.631 359 A CB -0.707 18.331 19.000 0.063 0.000 0.814 359 A HN 0.652 nan 8.150 nan 0.000 0.446 360 F N 0.133 120.216 119.950 0.222 0.000 2.113 360 F HA -0.142 4.385 4.527 -0.000 0.000 0.297 360 F C 2.222 178.220 175.800 0.329 0.000 1.103 360 F CA 2.115 60.331 58.000 0.362 0.000 1.248 360 F CB -0.755 38.568 39.000 0.539 0.000 0.999 360 F HN 0.526 nan 8.300 nan 0.000 0.475 361 H N -0.557 118.600 119.070 0.145 0.000 2.353 361 H HA -0.150 4.406 4.556 -0.000 0.000 0.300 361 H C 2.068 177.403 175.328 0.012 0.000 1.090 361 H CA 2.195 58.269 56.048 0.042 0.000 1.327 361 H CB -0.465 29.309 29.762 0.021 0.000 1.383 361 H HN 0.291 nan 8.280 nan 0.000 0.508 362 L N 0.412 121.639 121.223 0.006 0.000 2.056 362 L HA 0.016 4.356 4.340 -0.000 0.000 0.207 362 L C 2.523 179.411 176.870 0.030 0.000 1.078 362 L CA 1.874 56.731 54.840 0.027 0.000 0.749 362 L CB -1.308 40.824 42.059 0.123 0.000 0.901 362 L HN 0.453 nan 8.230 nan 0.000 0.433 363 A N -0.961 121.861 122.820 0.004 0.000 1.877 363 A HA -0.201 4.119 4.320 -0.000 0.000 0.216 363 A C 2.220 179.765 177.584 -0.064 0.000 1.186 363 A CA 1.820 53.859 52.037 0.004 0.000 0.620 363 A CB -0.983 18.050 19.000 0.055 0.000 0.822 363 A HN 0.407 nan 8.150 nan 0.000 0.443 364 L N -1.757 119.348 121.223 -0.196 0.000 2.012 364 L HA -0.172 4.168 4.340 -0.000 0.000 0.210 364 L C 2.299 179.094 176.870 -0.126 0.000 1.073 364 L CA 2.187 56.885 54.840 -0.237 0.000 0.748 364 L CB -0.973 40.838 42.059 -0.414 0.000 0.891 364 L HN 0.534 nan 8.230 nan 0.000 0.431 365 Y N -0.220 119.896 120.300 -0.306 0.000 2.200 365 Y HA -0.214 4.336 4.550 -0.000 0.000 0.290 365 Y C 2.500 178.335 175.900 -0.109 0.000 1.137 365 Y CA 2.121 60.072 58.100 -0.250 0.000 1.163 365 Y CB -0.600 37.628 38.460 -0.387 0.000 0.988 365 Y HN 0.203 nan 8.280 nan 0.000 0.518 366 T N -0.749 113.804 114.554 -0.003 0.000 2.708 366 T HA -0.148 4.202 4.350 -0.000 0.000 0.266 366 T C 2.035 176.703 174.700 -0.053 0.000 1.037 366 T CA 1.786 63.888 62.100 0.004 0.000 1.146 366 T CB -0.667 68.305 68.868 0.173 0.000 0.865 366 T HN 0.156 nan 8.240 nan 0.000 0.435 367 V N 1.629 121.515 119.914 -0.048 0.000 2.379 367 V HA -0.048 4.072 4.120 -0.000 0.000 0.243 367 V C 2.776 178.821 176.094 -0.082 0.000 1.035 367 V CA 1.944 64.212 62.300 -0.053 0.000 1.035 367 V CB -0.706 31.089 31.823 -0.047 0.000 0.673 367 V HN 0.703 nan 8.190 nan 0.000 0.457 368 T N -3.812 110.683 114.554 -0.098 0.000 2.985 368 T HA 0.357 4.707 4.350 -0.000 0.000 0.254 368 T C 1.568 176.198 174.700 -0.115 0.000 1.021 368 T CA 1.005 63.051 62.100 -0.090 0.000 0.957 368 T CB 0.946 69.774 68.868 -0.066 0.000 1.047 368 T HN 0.935 nan 8.240 nan 0.000 0.511 369 G N 1.390 110.076 108.800 -0.190 0.000 2.184 369 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.264 369 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.264 369 G C -0.021 174.845 174.900 -0.056 0.000 0.975 369 G CA 0.400 45.339 45.100 -0.267 0.000 0.642 369 G HN 0.702 nan 8.290 nan 0.000 0.536 370 Q N 0.033 119.830 119.800 -0.005 0.000 2.318 370 Q HA 0.650 4.990 4.340 -0.000 0.000 0.222 370 Q C 0.119 176.200 176.000 0.135 0.000 1.003 370 Q CA 0.143 55.984 55.803 0.062 0.000 0.936 370 Q CB 0.980 29.729 28.738 0.019 0.000 1.204 370 Q HN 0.268 nan 8.270 nan 0.000 0.524 371 S N -0.375 115.426 115.700 0.168 0.000 2.607 371 S HA 0.232 4.702 4.470 -0.000 0.000 0.303 371 S C -1.229 173.574 174.600 0.337 0.000 1.086 371 S CA -0.799 57.580 58.200 0.298 0.000 0.995 371 S CB 0.744 64.133 63.200 0.316 0.000 1.084 371 S HN 0.616 nan 8.310 nan 0.000 0.507 372 W N 5.654 127.162 121.300 0.346 0.000 2.595 372 W HA -0.041 4.619 4.660 0.000 0.000 0.362 372 W C -2.531 174.057 176.519 0.115 0.000 1.109 372 W CA -0.550 56.912 57.345 0.195 0.000 1.150 372 W CB -0.000 29.512 29.460 0.086 0.000 1.185 372 W HN 0.341 nan 8.180 nan 0.000 0.587 373 P HA -0.027 nan 4.420 nan 0.000 0.277 373 P C 0.388 177.520 177.300 -0.280 0.000 1.240 373 P CA 0.206 63.210 63.100 -0.159 0.000 0.798 373 P CB 1.114 32.766 31.700 -0.079 0.000 0.979 374 E N 2.176 122.296 120.200 -0.132 0.000 2.097 374 E HA -0.231 4.119 4.350 -0.000 0.000 0.196 374 E C 1.865 178.373 176.600 -0.154 0.000 1.000 374 E CA 2.498 58.831 56.400 -0.113 0.000 0.804 374 E CB -0.846 28.827 29.700 -0.045 0.000 0.740 374 E HN 0.484 nan 8.360 nan 0.000 0.454 375 S N -0.400 115.222 115.700 -0.129 0.000 2.400 375 S HA -0.151 4.319 4.470 -0.000 0.000 0.232 375 S C 2.102 176.540 174.600 -0.271 0.000 1.025 375 S CA 1.252 59.396 58.200 -0.094 0.000 0.993 375 S CB -0.503 62.741 63.200 0.072 0.000 0.808 375 S HN 0.352 nan 8.310 nan 0.000 0.478 376 L N 0.352 121.255 121.223 -0.533 0.000 2.179 376 L HA 0.137 4.477 4.340 -0.000 0.000 0.208 376 L C 2.501 179.021 176.870 -0.583 0.000 1.096 376 L CA 0.729 55.059 54.840 -0.849 0.000 0.779 376 L CB -0.441 40.726 42.059 -1.487 0.000 0.922 376 L HN 0.311 nan 8.230 nan 0.000 0.443 377 I N 0.186 120.487 120.570 -0.449 0.000 2.163 377 I HA -0.363 3.807 4.170 -0.000 0.000 0.243 377 I C 3.316 179.390 176.117 -0.071 0.000 1.085 377 I CA 1.742 62.987 61.300 -0.092 0.000 1.347 377 I CB -0.618 37.371 38.000 -0.018 0.000 1.044 377 I HN 0.240 nan 8.210 nan 0.000 0.408 378 R N 1.090 121.526 120.500 -0.106 0.000 2.081 378 R HA -0.187 4.153 4.340 -0.000 0.000 0.235 378 R C 2.178 178.429 176.300 -0.081 0.000 1.131 378 R CA 1.984 58.044 56.100 -0.066 0.000 0.960 378 R CB -1.222 29.047 30.300 -0.051 0.000 0.856 378 R HN 0.411 nan 8.270 nan 0.000 0.436 379 K N 0.307 120.616 120.400 -0.152 0.000 2.057 379 K HA -0.121 4.199 4.320 -0.000 0.000 0.206 379 K C 2.230 178.735 176.600 -0.157 0.000 1.050 379 K CA 2.037 58.219 56.287 -0.176 0.000 0.935 379 K CB -0.130 32.182 32.500 -0.314 0.000 0.715 379 K HN 0.584 nan 8.250 nan 0.000 0.439 380 T N -3.976 110.469 114.554 -0.183 0.000 3.051 380 T HA 0.184 4.534 4.350 -0.000 0.000 0.255 380 T C 1.422 175.925 174.700 -0.327 0.000 1.085 380 T CA 0.758 62.744 62.100 -0.190 0.000 1.109 380 T CB 0.359 69.103 68.868 -0.207 0.000 0.921 380 T HN 0.398 nan 8.240 nan 0.000 0.488 381 G N 0.762 109.481 108.800 -0.134 0.000 2.205 381 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.261 381 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.261 381 G C 0.023 174.986 174.900 0.105 0.000 0.980 381 G CA 0.202 45.278 45.100 -0.040 0.000 0.632 381 G HN 0.709 nan 8.290 nan 0.000 0.533 382 Y N 2.525 122.923 120.300 0.163 0.000 2.365 382 Y HA 0.437 4.987 4.550 -0.000 0.000 0.340 382 Y C 1.540 177.582 175.900 0.238 0.000 1.016 382 Y CA -0.363 57.825 58.100 0.147 0.000 1.196 382 Y CB 0.839 39.359 38.460 0.099 0.000 1.167 382 Y HN 0.246 nan 8.280 nan 0.000 0.509 383 T N -0.083 114.633 114.554 0.269 0.000 2.816 383 T HA 0.087 4.437 4.350 -0.000 0.000 0.282 383 T C 0.907 175.649 174.700 0.070 0.000 0.993 383 T CA -0.895 61.322 62.100 0.195 0.000 0.994 383 T CB 1.199 70.123 68.868 0.094 0.000 1.025 383 T HN 0.574 nan 8.240 nan 0.000 0.529 384 L N 0.524 121.784 121.223 0.061 0.000 2.046 384 L HA 0.022 4.362 4.340 -0.000 0.000 0.208 384 L C 2.620 179.369 176.870 -0.203 0.000 1.077 384 L CA 1.959 56.703 54.840 -0.161 0.000 0.747 384 L CB -1.345 40.645 42.059 -0.115 0.000 0.896 384 L HN 0.949 nan 8.230 nan 0.000 0.432 385 E N -0.521 119.617 120.200 -0.104 0.000 2.085 385 E HA -0.222 4.128 4.350 -0.000 0.000 0.194 385 E C 2.305 178.838 176.600 -0.113 0.000 0.994 385 E CA 1.630 57.972 56.400 -0.096 0.000 0.801 385 E CB -0.273 29.400 29.700 -0.046 0.000 0.743 385 E HN 0.685 nan 8.360 nan 0.000 0.453 386 S N -0.495 115.146 115.700 -0.099 0.000 2.447 386 S HA -0.079 4.391 4.470 -0.000 0.000 0.233 386 S C 1.874 176.336 174.600 -0.230 0.000 1.006 386 S CA 0.810 58.940 58.200 -0.116 0.000 0.957 386 S CB -0.298 62.874 63.200 -0.047 0.000 0.773 386 S HN 0.316 nan 8.310 nan 0.000 0.507 387 L N 0.698 121.731 121.223 -0.317 0.000 2.554 387 L HA 0.206 4.546 4.340 -0.000 0.000 0.226 387 L C 2.585 179.256 176.870 -0.332 0.000 1.137 387 L CA 0.366 54.951 54.840 -0.426 0.000 0.863 387 L CB -0.301 41.388 42.059 -0.617 0.000 0.985 387 L HN 0.320 nan 8.230 nan 0.000 0.451 388 K N 1.157 121.410 120.400 -0.246 0.000 2.020 388 K HA -0.198 4.122 4.320 -0.000 0.000 0.212 388 K C -0.485 176.031 176.600 -0.139 0.000 1.050 388 K CA 1.777 57.952 56.287 -0.186 0.000 0.929 388 K CB -0.738 31.681 32.500 -0.136 0.000 0.714 388 K HN 0.151 nan 8.250 nan 0.000 0.443 389 P HA -0.171 nan 4.420 nan 0.000 0.215 389 P C 1.536 178.801 177.300 -0.058 0.000 1.153 389 P CA 1.100 64.190 63.100 -0.017 0.000 0.853 389 P CB -0.071 31.670 31.700 0.069 0.000 0.788 390 C N -1.363 117.757 119.300 -0.301 0.000 2.457 390 C HA -0.016 4.444 4.460 -0.000 0.000 0.278 390 C C 2.588 177.397 174.990 -0.303 0.000 1.309 390 C CA 0.359 58.960 59.018 -0.694 0.000 1.735 390 C CB -1.894 25.178 27.740 -1.113 0.000 1.992 390 C HN 0.092 nan 8.230 nan 0.000 0.493 391 L N 0.238 121.322 121.223 -0.232 0.000 2.046 391 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 391 L C 2.694 179.559 176.870 -0.009 0.000 1.077 391 L CA 1.396 56.164 54.840 -0.120 0.000 0.747 391 L CB -0.464 41.494 42.059 -0.169 0.000 0.896 391 L HN 0.329 nan 8.230 nan 0.000 0.432 392 M N -0.940 118.651 119.600 -0.016 0.000 2.117 392 M HA -0.198 4.282 4.480 -0.000 0.000 0.262 392 M C 1.869 178.226 176.300 0.095 0.000 1.065 392 M CA 1.551 56.883 55.300 0.055 0.000 1.114 392 M CB -1.192 31.423 32.600 0.025 0.000 1.361 392 M HN 0.198 nan 8.290 nan 0.000 0.408 393 D N 0.144 120.582 120.400 0.064 0.000 2.097 393 D HA -0.116 4.524 4.640 -0.000 0.000 0.197 393 D C 2.080 178.500 176.300 0.199 0.000 0.984 393 D CA 0.969 55.020 54.000 0.085 0.000 0.826 393 D CB -0.220 40.597 40.800 0.028 0.000 0.973 393 D HN 0.194 nan 8.370 nan 0.000 0.460 394 L N 0.532 121.886 121.223 0.218 0.000 2.141 394 L HA -0.104 4.236 4.340 -0.000 0.000 0.209 394 L C 2.166 179.175 176.870 0.231 0.000 1.094 394 L CA 1.594 56.565 54.840 0.217 0.000 0.763 394 L CB -0.635 41.467 42.059 0.071 0.000 0.908 394 L HN 0.174 nan 8.230 nan 0.000 0.437 395 H N -1.410 117.738 119.070 0.130 0.000 2.353 395 H HA -0.146 4.410 4.556 -0.000 0.000 0.300 395 H C 1.887 177.299 175.328 0.140 0.000 1.090 395 H CA 1.484 57.627 56.048 0.159 0.000 1.327 395 H CB 0.480 30.302 29.762 0.100 0.000 1.383 395 H HN 0.366 nan 8.280 nan 0.000 0.508 396 Q N 0.030 119.864 119.800 0.056 0.000 2.050 396 Q HA -0.098 4.242 4.340 -0.000 0.000 0.202 396 Q C 2.376 178.400 176.000 0.040 0.000 0.980 396 Q CA 1.689 57.483 55.803 -0.016 0.000 0.840 396 Q CB -0.710 28.046 28.738 0.029 0.000 0.898 396 Q HN 0.494 nan 8.270 nan 0.000 0.424 397 T N 1.090 115.722 114.554 0.129 0.000 2.652 397 T HA -0.191 4.159 4.350 -0.000 0.000 0.267 397 T C 1.583 176.371 174.700 0.147 0.000 1.039 397 T CA 1.515 63.707 62.100 0.154 0.000 1.153 397 T CB -0.519 68.468 68.868 0.197 0.000 0.863 397 T HN 0.258 nan 8.240 nan 0.000 0.428 398 Y N 1.827 122.116 120.300 -0.018 0.000 2.097 398 Y HA -0.095 4.455 4.550 -0.000 0.000 0.282 398 Y C 2.158 178.059 175.900 0.002 0.000 1.152 398 Y CA 0.822 58.919 58.100 -0.005 0.000 1.136 398 Y CB -1.034 37.451 38.460 0.042 0.000 0.975 398 Y HN 0.164 nan 8.280 nan 0.000 0.498 399 L N -0.105 121.064 121.223 -0.089 0.000 2.079 399 L HA -0.262 4.078 4.340 -0.000 0.000 0.210 399 L C 2.146 178.988 176.870 -0.048 0.000 1.081 399 L CA 1.894 56.620 54.840 -0.190 0.000 0.752 399 L CB -0.391 41.490 42.059 -0.296 0.000 0.896 399 L HN 0.120 nan 8.230 nan 0.000 0.433 400 K N -0.791 119.619 120.400 0.017 0.000 2.404 400 K HA 0.145 4.465 4.320 -0.000 0.000 0.194 400 K C 1.933 178.604 176.600 0.119 0.000 1.023 400 K CA 0.384 56.704 56.287 0.056 0.000 1.094 400 K CB 0.252 32.787 32.500 0.058 0.000 0.841 400 K HN 0.200 nan 8.250 nan 0.000 0.523 401 A N 2.502 125.411 122.820 0.147 0.000 1.917 401 A HA -0.113 4.207 4.320 -0.000 0.000 0.219 401 A C -0.629 177.062 177.584 0.180 0.000 1.182 401 A CA 1.301 53.447 52.037 0.182 0.000 0.633 401 A CB -1.275 17.872 19.000 0.246 0.000 0.819 401 A HN 0.145 nan 8.150 nan 0.000 0.448 402 P HA -0.066 nan 4.420 nan 0.000 0.225 402 P C 0.821 178.185 177.300 0.107 0.000 1.148 402 P CA 1.085 64.257 63.100 0.120 0.000 0.779 402 P CB 0.058 31.810 31.700 0.087 0.000 0.780 403 Q N -2.690 117.174 119.800 0.107 0.000 2.282 403 Q HA 0.060 4.400 4.340 -0.000 0.000 0.206 403 Q C 0.519 176.576 176.000 0.094 0.000 0.878 403 Q CA 0.006 55.856 55.803 0.080 0.000 0.944 403 Q CB -0.480 28.285 28.738 0.046 0.000 1.100 403 Q HN 0.358 nan 8.270 nan 0.000 0.509 404 H N -0.364 118.736 119.070 0.050 0.000 2.764 404 H HA 0.172 4.728 4.556 -0.000 0.000 0.341 404 H C 0.875 176.233 175.328 0.050 0.000 1.072 404 H CA 0.578 56.655 56.048 0.049 0.000 1.444 404 H CB 1.366 31.163 29.762 0.057 0.000 1.458 404 H HN 0.234 nan 8.280 nan 0.000 0.572 405 A N 4.725 127.568 122.820 0.038 0.000 1.948 405 A HA -0.188 4.132 4.320 -0.000 0.000 0.220 405 A C 0.977 178.699 177.584 0.230 0.000 1.177 405 A CA 1.165 53.264 52.037 0.103 0.000 0.636 405 A CB -0.087 18.918 19.000 0.008 0.000 0.815 405 A HN 0.682 nan 8.150 nan 0.000 0.449 406 Q N -0.260 119.820 119.800 0.467 0.000 2.296 406 Q HA 0.417 4.757 4.340 -0.000 0.000 0.257 406 Q C 0.219 176.308 176.000 0.148 0.000 0.942 406 Q CA 0.026 55.981 55.803 0.253 0.000 0.939 406 Q CB 1.377 30.227 28.738 0.187 0.000 1.198 406 Q HN 0.369 nan 8.270 nan 0.000 0.429 407 Q N 0.537 120.411 119.800 0.123 0.000 2.164 407 Q HA 0.195 4.535 4.340 -0.000 0.000 0.226 407 Q C 0.733 176.798 176.000 0.108 0.000 0.813 407 Q CA 0.096 55.967 55.803 0.113 0.000 0.978 407 Q CB 0.903 29.708 28.738 0.112 0.000 1.149 407 Q HN 0.542 nan 8.270 nan 0.000 0.489 408 S N 1.053 116.811 115.700 0.098 0.000 2.383 408 S HA -0.070 4.400 4.470 -0.000 0.000 0.229 408 S C 1.933 176.604 174.600 0.119 0.000 1.030 408 S CA 0.959 59.216 58.200 0.095 0.000 1.002 408 S CB -0.052 63.198 63.200 0.083 0.000 0.829 408 S HN 0.345 nan 8.310 nan 0.000 0.467 409 I N 0.990 121.641 120.570 0.134 0.000 2.202 409 I HA -0.158 4.012 4.170 -0.000 0.000 0.242 409 I C 2.698 179.044 176.117 0.382 0.000 1.091 409 I CA 1.072 62.511 61.300 0.233 0.000 1.368 409 I CB -0.342 37.732 38.000 0.124 0.000 1.058 409 I HN 0.161 nan 8.210 nan 0.000 0.410 410 R N 0.649 121.348 120.500 0.331 0.000 2.103 410 R HA -0.180 4.160 4.340 -0.000 0.000 0.242 410 R C 2.278 178.673 176.300 0.159 0.000 1.142 410 R CA 1.371 57.637 56.100 0.278 0.000 0.960 410 R CB -0.267 30.165 30.300 0.220 0.000 0.858 410 R HN 0.360 nan 8.270 nan 0.000 0.439 411 E N 0.684 120.966 120.200 0.136 0.000 2.077 411 E HA -0.210 4.140 4.350 -0.000 0.000 0.193 411 E C 1.814 178.462 176.600 0.080 0.000 0.989 411 E CA 1.062 57.516 56.400 0.090 0.000 0.800 411 E CB -0.162 29.584 29.700 0.076 0.000 0.746 411 E HN 0.296 nan 8.360 nan 0.000 0.452 412 K N 0.099 120.557 120.400 0.096 0.000 2.032 412 K HA -0.178 4.142 4.320 -0.000 0.000 0.209 412 K C 1.542 178.114 176.600 -0.045 0.000 1.048 412 K CA 1.346 57.647 56.287 0.023 0.000 0.927 412 K CB -0.237 32.265 32.500 0.004 0.000 0.712 412 K HN 0.092 nan 8.250 nan 0.000 0.441 413 Y N 0.812 121.093 120.300 -0.032 0.000 2.477 413 Y HA 0.094 4.644 4.550 -0.000 0.000 0.303 413 Y C 1.388 177.245 175.900 -0.071 0.000 1.202 413 Y CA 0.362 58.401 58.100 -0.102 0.000 1.282 413 Y CB 0.353 38.617 38.460 -0.327 0.000 1.071 413 Y HN 0.047 nan 8.280 nan 0.000 0.510 414 K N -0.268 120.169 120.400 0.062 0.000 2.305 414 K HA -0.054 4.266 4.320 -0.000 0.000 0.199 414 K C 0.683 177.305 176.600 0.037 0.000 1.047 414 K CA 0.004 56.312 56.287 0.035 0.000 0.976 414 K CB 0.038 32.554 32.500 0.028 0.000 0.765 414 K HN 0.110 nan 8.250 nan 0.000 0.474 415 N N 1.088 119.816 118.700 0.045 0.000 2.407 415 N HA -0.078 4.662 4.740 -0.000 0.000 0.250 415 N C 0.859 176.353 175.510 -0.026 0.000 1.236 415 N CA 0.302 53.356 53.050 0.006 0.000 0.879 415 N CB 1.133 39.618 38.487 -0.003 0.000 1.088 415 N HN 0.082 nan 8.380 nan 0.000 0.450 416 S N 3.118 118.773 115.700 -0.076 0.000 2.419 416 S HA -0.192 4.278 4.470 -0.000 0.000 0.233 416 S C 1.707 176.142 174.600 -0.275 0.000 1.016 416 S CA 1.099 59.221 58.200 -0.130 0.000 0.974 416 S CB -0.148 62.986 63.200 -0.111 0.000 0.786 416 S HN 0.737 nan 8.310 nan 0.000 0.492 417 K N 0.926 121.151 120.400 -0.292 0.000 2.077 417 K HA -0.207 4.113 4.320 -0.000 0.000 0.213 417 K C 0.709 176.949 176.600 -0.601 0.000 1.051 417 K CA 1.904 57.907 56.287 -0.474 0.000 0.929 417 K CB -0.345 31.831 32.500 -0.540 0.000 0.715 417 K HN 0.621 nan 8.250 nan 0.000 0.451 418 Y N -0.292 119.897 120.300 -0.184 0.000 2.683 418 Y HA 0.135 4.685 4.550 -0.000 0.000 0.297 418 Y C -0.401 175.560 175.900 0.101 0.000 1.147 418 Y CA -0.133 57.953 58.100 -0.024 0.000 1.274 418 Y CB -0.052 38.388 38.460 -0.033 0.000 1.143 418 Y HN 0.262 nan 8.280 nan 0.000 0.527 419 H N -1.530 117.589 119.070 0.082 0.000 2.861 419 H HA -0.200 4.356 4.556 -0.000 0.000 0.289 419 H C 1.647 177.008 175.328 0.055 0.000 1.176 419 H CA 0.627 56.707 56.048 0.053 0.000 1.146 419 H CB -1.583 28.210 29.762 0.051 0.000 1.330 419 H HN 0.594 nan 8.280 nan 0.000 0.379 420 G N -0.130 108.747 108.800 0.128 0.000 2.379 420 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.297 420 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.297 420 G C 1.241 176.166 174.900 0.041 0.000 1.004 420 G CA 1.170 46.314 45.100 0.073 0.000 0.921 420 G HN 1.128 nan 8.290 nan 0.000 0.511 421 V N -1.869 118.078 119.914 0.055 0.000 2.626 421 V HA -0.077 4.043 4.120 -0.000 0.000 0.252 421 V C 2.701 178.653 176.094 -0.238 0.000 1.067 421 V CA 2.438 64.719 62.300 -0.032 0.000 1.081 421 V CB -0.564 31.273 31.823 0.024 0.000 0.686 421 V HN 1.196 nan 8.190 nan 0.000 0.468 422 S N 0.351 115.767 115.700 -0.473 0.000 2.547 422 S HA 0.077 4.547 4.470 -0.000 0.000 0.235 422 S C 1.640 176.134 174.600 -0.177 0.000 0.980 422 S CA 1.337 59.117 58.200 -0.699 0.000 0.941 422 S CB -0.729 62.006 63.200 -0.775 0.000 0.763 422 S HN 0.642 nan 8.310 nan 0.000 0.532 423 L N 0.311 121.487 121.223 -0.078 0.000 2.567 423 L HA 0.374 4.714 4.340 -0.000 0.000 0.225 423 L C 0.461 177.348 176.870 0.028 0.000 1.119 423 L CA -0.096 54.742 54.840 -0.003 0.000 0.871 423 L CB -0.183 41.878 42.059 0.004 0.000 1.036 423 L HN 0.256 nan 8.230 nan 0.000 0.459 424 L N 1.009 122.260 121.223 0.047 0.000 2.410 424 L HA 0.025 4.365 4.340 -0.000 0.000 0.273 424 L C 0.190 177.118 176.870 0.097 0.000 1.152 424 L CA 0.070 54.958 54.840 0.081 0.000 0.855 424 L CB 0.229 42.358 42.059 0.116 0.000 1.129 424 L HN 0.198 nan 8.230 nan 0.000 0.463 425 N N 4.835 123.558 118.700 0.038 0.000 2.468 425 N HA 0.135 4.875 4.740 -0.000 0.000 0.265 425 N C -2.267 173.204 175.510 -0.066 0.000 1.199 425 N CA -1.042 51.996 53.050 -0.021 0.000 0.928 425 N CB 0.417 38.892 38.487 -0.021 0.000 1.059 425 N HN 0.394 nan 8.380 nan 0.000 0.467 426 P HA 0.176 nan 4.420 nan 0.000 0.275 426 P C -2.554 174.683 177.300 -0.104 0.000 1.228 426 P CA -1.152 61.695 63.100 -0.421 0.000 0.786 426 P CB 0.116 31.150 31.700 -1.109 0.000 0.927 427 P HA 0.046 nan 4.420 nan 0.000 0.269 427 P C 0.806 178.225 177.300 0.199 0.000 1.215 427 P CA -0.002 63.161 63.100 0.104 0.000 0.780 427 P CB 0.866 32.652 31.700 0.144 0.000 0.898 428 E N 0.887 121.167 120.200 0.133 0.000 2.158 428 E HA -0.030 4.320 4.350 -0.000 0.000 0.191 428 E C 0.276 177.015 176.600 0.232 0.000 0.982 428 E CA 0.538 57.027 56.400 0.149 0.000 0.823 428 E CB -0.133 29.610 29.700 0.071 0.000 0.766 428 E HN 0.563 nan 8.360 nan 0.000 0.468 429 T N -2.758 111.882 114.554 0.143 0.000 2.865 429 T HA 0.475 4.825 4.350 -0.000 0.000 0.294 429 T C 0.451 175.126 174.700 -0.041 0.000 1.119 429 T CA -0.954 61.182 62.100 0.059 0.000 1.007 429 T CB 1.431 70.333 68.868 0.056 0.000 1.225 429 T HN 0.082 nan 8.240 nan 0.000 0.515 430 L N 0.109 121.256 121.223 -0.127 0.000 2.731 430 L HA 0.336 4.676 4.340 -0.000 0.000 0.240 430 L C 0.785 177.553 176.870 -0.169 0.000 1.120 430 L CA -0.299 54.417 54.840 -0.207 0.000 0.913 430 L CB -0.479 41.392 42.059 -0.312 0.000 1.213 430 L HN 0.857 nan 8.230 nan 0.000 0.515 431 N N 0.000 118.665 118.700 -0.059 0.000 1.763 431 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 431 N CA 0.000 53.033 53.050 -0.028 0.000 0.885 431 N CB 0.000 38.509 38.487 0.036 0.000 1.341 431 N HN 0.000 nan 8.380 nan 0.000 0.667