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 1adu_1_B DATA FIRST_RESID 180 DATA SEQUENCE AWEKGMEAAR ALMDKYHVDN DLKANFKLLP DQVEALAAVC KTWLNEEHRG DATA SEQUENCE LQLTFTSNKT FVTMMGRFLQ AYLQSFAEVT YKHHEPTGCA LWLHRCAEIE DATA SEQUENCE GELKCLHGSI MINXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXDARCC VHDAXXXXXX FSGKSCGMFF SEGAKAQVAF KQIKAFMQAL DATA SEQUENCE YPNAQTGHGH LLMPLRCECN SXXXXXPFLG RQLPKLTPFA LSNAEDLDAD DATA SEQUENCE LISDKSVLAS VHHPALIVFQ CCNPXXXXXX XXXXXPNCDF KISAPDLLNA DATA SEQUENCE LVMVRSLWSE NFTELPRMVV PEFKWSTKHQ YRNVSLPVAH SDARQNPFDF 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 180 A HA 0.000 nan 4.320 nan 0.000 0.244 180 A C 0.000 177.639 177.584 0.092 0.000 1.274 180 A CA 0.000 52.055 52.037 0.031 0.000 0.836 180 A CB 0.000 18.976 19.000 -0.040 0.000 0.831 181 W N 2.007 123.288 121.300 -0.032 0.000 2.338 181 W HA -0.179 4.480 4.660 -0.001 0.000 0.304 181 W C 1.553 178.092 176.519 0.035 0.000 1.212 181 W CA 2.622 59.966 57.345 -0.001 0.000 1.264 181 W CB 0.341 29.800 29.460 -0.003 0.000 1.142 181 W HN 0.698 nan 8.180 nan 0.000 0.512 182 E N 0.412 120.669 120.200 0.094 0.000 2.085 182 E HA -0.270 4.079 4.350 -0.001 0.000 0.194 182 E C 1.870 178.411 176.600 -0.099 0.000 0.994 182 E CA 1.763 58.123 56.400 -0.068 0.000 0.801 182 E CB -0.718 29.028 29.700 0.077 0.000 0.743 182 E HN 0.350 nan 8.360 nan 0.000 0.453 183 K N 0.421 120.800 120.400 -0.035 0.000 1.987 183 K HA -0.145 4.175 4.320 -0.001 0.000 0.216 183 K C 2.211 178.857 176.600 0.076 0.000 1.051 183 K CA 1.914 58.203 56.287 0.003 0.000 0.942 183 K CB -0.610 31.836 32.500 -0.089 0.000 0.722 183 K HN 0.168 nan 8.250 nan 0.000 0.444 184 G N 0.337 109.174 108.800 0.061 0.000 2.443 184 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.219 184 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.219 184 G C 1.403 176.325 174.900 0.037 0.000 1.131 184 G CA 0.965 46.160 45.100 0.158 0.000 0.775 184 G HN 0.322 nan 8.290 nan 0.000 0.547 185 M N 0.386 119.864 119.600 -0.203 0.000 2.117 185 M HA 0.041 4.521 4.480 -0.001 0.000 0.262 185 M C 2.172 178.422 176.300 -0.083 0.000 1.065 185 M CA 1.592 56.701 55.300 -0.319 0.000 1.114 185 M CB -0.221 31.854 32.600 -0.874 0.000 1.361 185 M HN 0.183 nan 8.290 nan 0.000 0.408 186 E N -0.311 119.858 120.200 -0.051 0.000 2.028 186 E HA 0.061 4.410 4.350 -0.001 0.000 0.190 186 E C 1.975 178.624 176.600 0.081 0.000 0.984 186 E CA 1.634 58.047 56.400 0.022 0.000 0.800 186 E CB -0.568 29.152 29.700 0.034 0.000 0.758 186 E HN 0.535 nan 8.360 nan 0.000 0.448 187 A N 0.736 123.630 122.820 0.123 0.000 1.986 187 A HA -0.212 4.108 4.320 -0.001 0.000 0.220 187 A C 2.303 179.976 177.584 0.148 0.000 1.171 187 A CA 2.196 54.324 52.037 0.151 0.000 0.640 187 A CB -0.859 18.113 19.000 -0.047 0.000 0.811 187 A HN 0.319 nan 8.150 nan 0.000 0.451 188 A N -0.685 122.204 122.820 0.115 0.000 1.872 188 A HA -0.049 4.271 4.320 -0.001 0.000 0.214 188 A C 2.147 179.737 177.584 0.009 0.000 1.187 188 A CA 1.670 53.750 52.037 0.071 0.000 0.614 188 A CB -0.376 18.701 19.000 0.130 0.000 0.826 188 A HN 0.373 nan 8.150 nan 0.000 0.442 189 R N 0.057 120.579 120.500 0.037 0.000 2.152 189 R HA 0.029 4.369 4.340 -0.001 0.000 0.232 189 R C 2.238 178.551 176.300 0.022 0.000 1.117 189 R CA 1.312 57.426 56.100 0.023 0.000 0.981 189 R CB -0.877 29.450 30.300 0.046 0.000 0.870 189 R HN 0.525 nan 8.270 nan 0.000 0.451 190 A N 0.395 123.239 122.820 0.039 0.000 1.858 190 A HA -0.137 4.182 4.320 -0.001 0.000 0.216 190 A C 2.101 179.686 177.584 0.001 0.000 1.190 190 A CA 1.329 53.377 52.037 0.017 0.000 0.617 190 A CB -0.641 18.379 19.000 0.034 0.000 0.827 190 A HN 0.252 nan 8.150 nan 0.000 0.443 191 L N -1.226 120.023 121.223 0.042 0.000 2.083 191 L HA -0.204 4.136 4.340 -0.001 0.000 0.209 191 L C 2.791 179.721 176.870 0.101 0.000 1.083 191 L CA 1.539 56.432 54.840 0.089 0.000 0.752 191 L CB -0.484 41.644 42.059 0.115 0.000 0.899 191 L HN 0.422 nan 8.230 nan 0.000 0.433 192 M N -0.915 118.702 119.600 0.027 0.000 2.374 192 M HA -0.159 4.321 4.480 -0.001 0.000 0.264 192 M C 1.461 177.778 176.300 0.028 0.000 1.067 192 M CA 1.181 56.486 55.300 0.009 0.000 1.103 192 M CB -0.297 32.273 32.600 -0.050 0.000 1.402 192 M HN 0.158 nan 8.290 nan 0.000 0.444 193 D N 0.455 120.864 120.400 0.015 0.000 2.106 193 D HA -0.094 4.545 4.640 -0.001 0.000 0.203 193 D C 1.820 178.113 176.300 -0.011 0.000 0.977 193 D CA 1.071 55.079 54.000 0.013 0.000 0.844 193 D CB -0.211 40.588 40.800 -0.003 0.000 1.002 193 D HN 0.219 nan 8.370 nan 0.000 0.461 194 K N -0.266 120.077 120.400 -0.096 0.000 2.089 194 K HA -0.191 4.129 4.320 -0.001 0.000 0.210 194 K C 0.841 177.214 176.600 -0.378 0.000 1.048 194 K CA 1.301 57.425 56.287 -0.272 0.000 0.926 194 K CB -0.150 32.089 32.500 -0.435 0.000 0.714 194 K HN 0.188 nan 8.250 nan 0.000 0.448 195 Y N 1.597 121.867 120.300 -0.050 0.000 2.683 195 Y HA 0.108 4.658 4.550 -0.000 0.000 0.297 195 Y C -0.639 174.935 175.900 -0.543 0.000 1.147 195 Y CA -0.330 57.623 58.100 -0.245 0.000 1.274 195 Y CB -0.634 37.743 38.460 -0.139 0.000 1.143 195 Y HN 0.196 nan 8.280 nan 0.000 0.527 196 H N -1.133 117.983 119.070 0.076 0.000 2.097 196 H HA -0.142 4.414 4.556 -0.001 0.000 0.304 196 H C -0.824 174.546 175.328 0.070 0.000 0.833 196 H CA 0.103 56.183 56.048 0.054 0.000 1.006 196 H CB -1.716 28.066 29.762 0.034 0.000 1.562 196 H HN 0.112 nan 8.280 nan 0.000 0.290 197 V N 2.915 122.872 119.914 0.072 0.000 2.539 197 V HA 0.051 4.170 4.120 -0.001 0.000 0.292 197 V C 0.681 176.816 176.094 0.068 0.000 1.045 197 V CA -0.517 61.813 62.300 0.049 0.000 0.945 197 V CB 1.422 33.252 31.823 0.013 0.000 0.993 197 V HN 0.612 nan 8.190 nan 0.000 0.464 198 D N 3.182 123.621 120.400 0.066 0.000 2.662 198 D HA -0.099 4.541 4.640 -0.001 0.000 0.233 198 D C 1.153 177.487 176.300 0.057 0.000 1.129 198 D CA 0.571 54.609 54.000 0.063 0.000 0.851 198 D CB 0.025 40.858 40.800 0.056 0.000 1.152 198 D HN 0.649 nan 8.370 nan 0.000 0.507 199 N N 2.029 120.762 118.700 0.056 0.000 2.247 199 N HA -0.246 4.494 4.740 -0.001 0.000 0.189 199 N C 1.262 176.805 175.510 0.056 0.000 1.009 199 N CA 1.201 54.283 53.050 0.053 0.000 0.872 199 N CB 0.153 38.668 38.487 0.047 0.000 0.980 199 N HN 0.426 nan 8.380 nan 0.000 0.436 200 D N -0.105 120.327 120.400 0.053 0.000 2.078 200 D HA -0.104 4.536 4.640 -0.001 0.000 0.193 200 D C 1.933 178.272 176.300 0.065 0.000 0.990 200 D CA 0.922 54.955 54.000 0.054 0.000 0.827 200 D CB -0.278 40.550 40.800 0.047 0.000 0.975 200 D HN 0.272 nan 8.370 nan 0.000 0.451 201 L N 0.010 121.271 121.223 0.064 0.000 2.093 201 L HA -0.125 4.215 4.340 -0.001 0.000 0.208 201 L C 2.482 179.408 176.870 0.093 0.000 1.085 201 L CA 1.064 55.949 54.840 0.075 0.000 0.755 201 L CB -0.235 41.857 42.059 0.055 0.000 0.904 201 L HN 0.059 nan 8.230 nan 0.000 0.435 202 K N -0.173 120.270 120.400 0.072 0.000 2.148 202 K HA -0.152 4.167 4.320 -0.001 0.000 0.204 202 K C 1.947 178.616 176.600 0.116 0.000 1.050 202 K CA 1.194 57.525 56.287 0.073 0.000 0.942 202 K CB 0.023 32.554 32.500 0.052 0.000 0.724 202 K HN 0.302 nan 8.250 nan 0.000 0.446 203 A N 0.980 123.863 122.820 0.105 0.000 1.930 203 A HA -0.044 4.276 4.320 -0.001 0.000 0.215 203 A C 1.650 179.310 177.584 0.127 0.000 1.176 203 A CA 1.081 53.181 52.037 0.106 0.000 0.632 203 A CB -0.322 18.725 19.000 0.078 0.000 0.819 203 A HN 0.340 nan 8.150 nan 0.000 0.445 204 N N -1.151 117.628 118.700 0.131 0.000 2.457 204 N HA -0.012 4.728 4.740 -0.001 0.000 0.180 204 N C -0.005 175.603 175.510 0.163 0.000 1.050 204 N CA 0.085 53.210 53.050 0.124 0.000 0.906 204 N CB -0.051 38.493 38.487 0.096 0.000 0.968 204 N HN 0.477 nan 8.380 nan 0.000 0.445 205 F N 2.051 122.036 119.950 0.059 0.000 2.578 205 F HA 0.003 4.529 4.527 -0.001 0.000 0.381 205 F C 1.078 176.937 175.800 0.098 0.000 1.069 205 F CA 0.357 58.397 58.000 0.067 0.000 1.231 205 F CB 0.702 39.734 39.000 0.053 0.000 1.086 205 F HN -0.300 nan 8.300 nan 0.000 0.564 206 K N 5.627 125.761 120.400 -0.443 0.000 2.564 206 K HA 0.283 4.602 4.320 -0.001 0.000 0.201 206 K C -0.255 176.236 176.600 -0.182 0.000 1.086 206 K CA -0.240 55.969 56.287 -0.131 0.000 1.062 206 K CB -0.094 32.478 32.500 0.121 0.000 0.849 206 K HN 0.614 nan 8.250 nan 0.000 0.529 207 L N 0.073 120.689 121.223 -1.011 0.000 3.865 207 L HA -0.223 4.117 4.340 -0.001 0.000 0.408 207 L C -1.300 175.546 176.870 -0.040 0.000 1.209 207 L CA 0.452 54.984 54.840 -0.513 0.000 0.940 207 L CB -1.025 40.972 42.059 -0.103 0.000 1.971 207 L HN 0.083 nan 8.230 nan 0.000 0.899 208 L N 0.483 121.581 121.223 -0.208 0.000 2.436 208 L HA 0.324 4.664 4.340 -0.001 0.000 0.265 208 L C -0.427 176.237 176.870 -0.342 0.000 1.168 208 L CA -1.184 53.506 54.840 -0.249 0.000 0.815 208 L CB -0.238 41.682 42.059 -0.231 0.000 1.109 208 L HN -0.094 nan 8.230 nan 0.000 0.462 209 P HA -0.240 nan 4.420 nan 0.000 0.225 209 P C -0.136 176.745 177.300 -0.697 0.000 1.154 209 P CA 1.644 64.268 63.100 -0.793 0.000 0.885 209 P CB 0.223 31.405 31.700 -0.863 0.000 0.785 210 D N -2.502 117.674 120.400 -0.374 0.000 2.940 210 D HA 0.091 4.731 4.640 -0.001 0.000 0.366 210 D C -0.606 175.658 176.300 -0.060 0.000 1.446 210 D CA -0.137 53.744 54.000 -0.198 0.000 0.780 210 D CB -0.138 40.549 40.800 -0.189 0.000 1.206 210 D HN 0.062 nan 8.370 nan 0.000 0.454 211 Q N 0.657 120.454 119.800 -0.004 0.000 2.421 211 Q HA 0.303 4.642 4.340 -0.001 0.000 0.242 211 Q C 0.443 176.574 176.000 0.218 0.000 1.024 211 Q CA -0.263 55.604 55.803 0.108 0.000 0.891 211 Q CB 2.280 31.082 28.738 0.107 0.000 1.222 211 Q HN 0.113 nan 8.270 nan 0.000 0.483 212 V N 1.584 121.579 119.914 0.135 0.000 3.455 212 V HA -0.101 4.019 4.120 -0.001 0.000 0.250 212 V C 1.931 178.070 176.094 0.076 0.000 1.230 212 V CA 0.560 62.926 62.300 0.110 0.000 1.105 212 V CB 0.370 32.230 31.823 0.062 0.000 0.850 212 V HN 0.740 nan 8.190 nan 0.000 0.461 213 E N 1.378 121.622 120.200 0.073 0.000 2.086 213 E HA -0.324 4.026 4.350 -0.001 0.000 0.200 213 E C 2.201 178.819 176.600 0.030 0.000 1.012 213 E CA 2.053 58.484 56.400 0.051 0.000 0.812 213 E CB -0.155 29.578 29.700 0.055 0.000 0.743 213 E HN 0.573 nan 8.360 nan 0.000 0.453 214 A N 0.851 123.686 122.820 0.026 0.000 1.883 214 A HA -0.184 4.136 4.320 -0.001 0.000 0.217 214 A C 2.243 179.767 177.584 -0.100 0.000 1.186 214 A CA 1.532 53.537 52.037 -0.053 0.000 0.624 214 A CB -0.762 18.156 19.000 -0.137 0.000 0.822 214 A HN 0.330 nan 8.150 nan 0.000 0.444 215 L N -0.928 120.230 121.223 -0.109 0.000 2.083 215 L HA -0.190 4.150 4.340 -0.001 0.000 0.209 215 L C 3.039 179.885 176.870 -0.039 0.000 1.083 215 L CA 1.041 55.829 54.840 -0.087 0.000 0.752 215 L CB -0.644 41.397 42.059 -0.031 0.000 0.899 215 L HN 0.459 nan 8.230 nan 0.000 0.433 216 A N 0.121 122.934 122.820 -0.012 0.000 1.969 216 A HA -0.072 4.248 4.320 -0.001 0.000 0.218 216 A C 2.564 180.151 177.584 0.005 0.000 1.169 216 A CA 1.460 53.498 52.037 0.002 0.000 0.635 216 A CB -0.505 18.506 19.000 0.018 0.000 0.810 216 A HN 0.380 nan 8.150 nan 0.000 0.445 217 A N -0.417 122.402 122.820 -0.002 0.000 1.902 217 A HA -0.009 4.310 4.320 -0.001 0.000 0.217 217 A C 2.219 179.794 177.584 -0.014 0.000 1.181 217 A CA 1.781 53.819 52.037 0.002 0.000 0.623 217 A CB -0.932 18.069 19.000 0.002 0.000 0.818 217 A HN 0.364 nan 8.150 nan 0.000 0.443 218 V N -0.692 119.197 119.914 -0.041 0.000 2.295 218 V HA -0.338 3.782 4.120 -0.001 0.000 0.246 218 V C 2.667 178.683 176.094 -0.130 0.000 1.049 218 V CA 2.153 64.408 62.300 -0.076 0.000 1.024 218 V CB -1.105 30.671 31.823 -0.079 0.000 0.648 218 V HN 0.717 nan 8.190 nan 0.000 0.447 219 C N -0.378 118.880 119.300 -0.071 0.000 2.425 219 C HA -0.108 4.351 4.460 -0.001 0.000 0.277 219 C C 2.786 177.846 174.990 0.117 0.000 1.280 219 C CA 1.102 60.121 59.018 0.002 0.000 1.744 219 C CB -0.807 26.934 27.740 0.002 0.000 1.989 219 C HN 0.528 nan 8.230 nan 0.000 0.491 220 K N 1.288 121.733 120.400 0.076 0.000 2.057 220 K HA -0.088 4.232 4.320 -0.001 0.000 0.206 220 K C 1.924 178.574 176.600 0.082 0.000 1.050 220 K CA 1.898 58.243 56.287 0.096 0.000 0.935 220 K CB -0.794 31.750 32.500 0.073 0.000 0.715 220 K HN 0.432 nan 8.250 nan 0.000 0.439 221 T N -0.375 114.206 114.554 0.044 0.000 2.777 221 T HA -0.130 4.219 4.350 -0.001 0.000 0.266 221 T C 1.262 176.006 174.700 0.073 0.000 1.040 221 T CA 1.315 63.442 62.100 0.045 0.000 1.141 221 T CB -0.471 68.392 68.868 -0.007 0.000 0.868 221 T HN 0.471 nan 8.240 nan 0.000 0.444 222 W N 1.908 123.046 121.300 -0.269 0.000 2.333 222 W HA -0.060 4.600 4.660 -0.001 0.000 0.316 222 W C 1.756 178.255 176.519 -0.033 0.000 1.215 222 W CA 0.885 58.038 57.345 -0.320 0.000 1.278 222 W CB -0.686 28.446 29.460 -0.546 0.000 1.154 222 W HN 0.139 nan 8.180 nan 0.000 0.486 223 L N 0.778 122.066 121.223 0.107 0.000 1.989 223 L HA -0.325 4.015 4.340 -0.001 0.000 0.211 223 L C 2.385 179.224 176.870 -0.050 0.000 1.071 223 L CA 1.792 56.629 54.840 -0.005 0.000 0.749 223 L CB -1.203 40.952 42.059 0.159 0.000 0.890 223 L HN 0.069 nan 8.230 nan 0.000 0.431 224 N N -0.236 118.467 118.700 0.005 0.000 2.205 224 N HA -0.174 4.565 4.740 -0.001 0.000 0.186 224 N C 1.613 177.106 175.510 -0.029 0.000 1.015 224 N CA 1.206 54.257 53.050 0.002 0.000 0.862 224 N CB -0.055 38.455 38.487 0.037 0.000 0.986 224 N HN 0.514 nan 8.380 nan 0.000 0.429 225 E N 0.796 120.968 120.200 -0.046 0.000 2.012 225 E HA -0.050 4.300 4.350 -0.001 0.000 0.192 225 E C 0.772 177.264 176.600 -0.180 0.000 0.977 225 E CA 0.658 57.024 56.400 -0.056 0.000 0.832 225 E CB -0.072 29.652 29.700 0.040 0.000 0.790 225 E HN 0.125 nan 8.360 nan 0.000 0.466 226 E N -0.119 119.869 120.200 -0.352 0.000 2.416 226 E HA 0.024 4.374 4.350 -0.001 0.000 0.189 226 E C -0.567 175.557 176.600 -0.793 0.000 1.091 226 E CA 0.408 56.487 56.400 -0.535 0.000 0.889 226 E CB 0.150 29.479 29.700 -0.619 0.000 1.015 226 E HN 0.266 nan 8.360 nan 0.000 0.479 227 H N -1.925 116.928 119.070 -0.362 0.000 3.510 227 H HA 0.239 4.794 4.556 -0.000 0.000 0.209 227 H C 0.564 175.796 175.328 -0.161 0.000 1.326 227 H CA -0.265 55.621 56.048 -0.270 0.000 1.236 227 H CB 0.298 29.856 29.762 -0.339 0.000 2.594 227 H HN -0.060 nan 8.280 nan 0.000 0.527 228 R N 0.061 120.518 120.500 -0.072 0.000 2.127 228 R HA -0.048 4.292 4.340 -0.001 0.000 0.238 228 R C 1.756 178.035 176.300 -0.035 0.000 1.134 228 R CA 1.314 57.386 56.100 -0.045 0.000 0.975 228 R CB 0.052 30.320 30.300 -0.054 0.000 0.865 228 R HN 0.258 nan 8.270 nan 0.000 0.447 229 G N 1.092 109.871 108.800 -0.034 0.000 3.474 229 G HA2 0.114 4.074 3.960 -0.001 0.000 0.269 229 G HA3 0.114 4.074 3.960 -0.001 0.000 0.269 229 G C -0.300 174.585 174.900 -0.026 0.000 1.339 229 G CA -0.437 44.645 45.100 -0.031 0.000 1.258 229 G HN 0.028 nan 8.290 nan 0.000 0.560 230 L N 1.387 122.590 121.223 -0.034 0.000 2.325 230 L HA 0.387 4.726 4.340 -0.001 0.000 0.284 230 L C 0.340 177.130 176.870 -0.134 0.000 1.089 230 L CA -0.607 54.185 54.840 -0.080 0.000 0.836 230 L CB 0.709 42.707 42.059 -0.101 0.000 1.184 230 L HN 0.434 nan 8.230 nan 0.000 0.444 231 Q N 4.954 124.672 119.800 -0.136 0.000 2.307 231 Q HA 0.641 4.981 4.340 -0.001 0.000 0.262 231 Q C -1.460 174.415 176.000 -0.208 0.000 0.961 231 Q CA -0.679 55.033 55.803 -0.151 0.000 0.882 231 Q CB 1.751 30.421 28.738 -0.113 0.000 1.264 231 Q HN 0.619 nan 8.270 nan 0.000 0.446 232 L N 2.546 123.627 121.223 -0.236 0.000 2.307 232 L HA 0.479 4.819 4.340 -0.001 0.000 0.284 232 L C -0.382 176.349 176.870 -0.232 0.000 1.023 232 L CA -0.765 53.916 54.840 -0.265 0.000 0.810 232 L CB 1.978 43.858 42.059 -0.298 0.000 1.231 232 L HN 0.728 nan 8.230 nan 0.000 0.423 233 T N 3.055 117.466 114.554 -0.239 0.000 2.753 233 T HA 0.389 4.738 4.350 -0.001 0.000 0.297 233 T C -0.294 174.250 174.700 -0.259 0.000 0.981 233 T CA -0.246 61.641 62.100 -0.355 0.000 0.956 233 T CB -0.055 68.608 68.868 -0.341 0.000 0.936 233 T HN 0.396 nan 8.240 nan 0.000 0.463 234 F N 1.245 121.127 119.950 -0.114 0.000 2.905 234 F HA -0.186 4.342 4.527 0.001 0.000 0.291 234 F C 0.599 176.287 175.800 -0.186 0.000 1.002 234 F CA 0.173 58.075 58.000 -0.162 0.000 0.978 234 F CB -2.545 36.283 39.000 -0.286 0.000 1.036 234 F HN 0.532 nan 8.300 nan 0.000 0.820 235 T N -0.455 114.100 114.554 0.002 0.000 3.041 235 T HA 0.422 4.771 4.350 -0.001 0.000 0.321 235 T C -0.408 174.274 174.700 -0.031 0.000 1.184 235 T CA -0.618 61.463 62.100 -0.031 0.000 1.050 235 T CB 2.373 71.220 68.868 -0.034 0.000 1.159 235 T HN 0.272 nan 8.240 nan 0.000 0.469 236 S N 1.475 117.153 115.700 -0.037 0.000 2.548 236 S HA 0.159 4.628 4.470 -0.001 0.000 0.277 236 S C 1.397 176.005 174.600 0.014 0.000 1.315 236 S CA -0.331 57.858 58.200 -0.018 0.000 1.050 236 S CB 0.385 63.563 63.200 -0.036 0.000 0.918 236 S HN 0.742 nan 8.310 nan 0.000 0.497 237 N N 4.101 122.814 118.700 0.021 0.000 2.120 237 N HA -0.139 4.601 4.740 -0.001 0.000 0.188 237 N C 1.813 177.388 175.510 0.109 0.000 1.024 237 N CA 1.760 54.846 53.050 0.060 0.000 0.852 237 N CB -0.175 38.330 38.487 0.031 0.000 1.003 237 N HN 0.722 nan 8.380 nan 0.000 0.424 238 K N -0.635 119.804 120.400 0.064 0.000 2.063 238 K HA -0.117 4.202 4.320 -0.001 0.000 0.208 238 K C 1.451 178.083 176.600 0.053 0.000 1.048 238 K CA 1.685 58.008 56.287 0.060 0.000 0.928 238 K CB -0.219 32.307 32.500 0.044 0.000 0.713 238 K HN 0.217 nan 8.250 nan 0.000 0.442 239 T N 0.749 115.310 114.554 0.011 0.000 2.821 239 T HA -0.129 4.221 4.350 -0.001 0.000 0.267 239 T C 1.368 176.070 174.700 0.002 0.000 1.046 239 T CA 1.216 63.269 62.100 -0.077 0.000 1.139 239 T CB -0.346 68.335 68.868 -0.310 0.000 0.871 239 T HN 0.257 nan 8.240 nan 0.000 0.454 240 F N 2.380 122.295 119.950 -0.058 0.000 2.095 240 F HA -0.144 4.382 4.527 -0.001 0.000 0.298 240 F C 2.378 178.205 175.800 0.044 0.000 1.104 240 F CA 1.352 59.352 58.000 -0.000 0.000 1.232 240 F CB -0.559 38.443 39.000 0.004 0.000 0.987 240 F HN 0.052 nan 8.300 nan 0.000 0.475 241 V N -2.585 117.387 119.914 0.097 0.000 2.970 241 V HA -0.117 4.002 4.120 -0.001 0.000 0.260 241 V C 1.810 177.892 176.094 -0.019 0.000 1.100 241 V CA 2.210 64.523 62.300 0.022 0.000 1.122 241 V CB -1.120 30.766 31.823 0.104 0.000 0.721 241 V HN 0.395 nan 8.190 nan 0.000 0.483 242 T N 0.756 115.306 114.554 -0.007 0.000 2.851 242 T HA 0.036 4.385 4.350 -0.001 0.000 0.262 242 T C 1.947 176.618 174.700 -0.049 0.000 1.043 242 T CA 1.813 63.913 62.100 -0.000 0.000 1.140 242 T CB -0.227 68.668 68.868 0.046 0.000 0.872 242 T HN 0.330 nan 8.240 nan 0.000 0.446 243 M N 0.881 120.434 119.600 -0.078 0.000 2.159 243 M HA 0.079 4.559 4.480 -0.001 0.000 0.263 243 M C 2.263 178.486 176.300 -0.128 0.000 1.063 243 M CA 1.362 56.571 55.300 -0.152 0.000 1.110 243 M CB -1.151 31.420 32.600 -0.049 0.000 1.374 243 M HN 0.310 nan 8.290 nan 0.000 0.411 244 M N -0.621 118.929 119.600 -0.083 0.000 2.080 244 M HA -0.135 4.345 4.480 -0.001 0.000 0.260 244 M C 2.274 178.588 176.300 0.023 0.000 1.068 244 M CA 1.895 57.198 55.300 0.004 0.000 1.109 244 M CB -1.156 31.377 32.600 -0.112 0.000 1.342 244 M HN 0.409 nan 8.290 nan 0.000 0.405 245 G N 0.271 109.056 108.800 -0.023 0.000 2.440 245 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.218 245 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.218 245 G C 1.648 176.538 174.900 -0.017 0.000 1.154 245 G CA 0.770 45.867 45.100 -0.006 0.000 0.767 245 G HN 0.409 nan 8.290 nan 0.000 0.552 246 R N -0.767 119.665 120.500 -0.113 0.000 2.075 246 R HA 0.005 4.345 4.340 -0.001 0.000 0.232 246 R C 2.378 178.546 176.300 -0.219 0.000 1.126 246 R CA 1.216 57.196 56.100 -0.202 0.000 0.963 246 R CB -0.475 29.600 30.300 -0.376 0.000 0.858 246 R HN 0.386 nan 8.270 nan 0.000 0.435 247 F N 0.506 120.421 119.950 -0.059 0.000 2.234 247 F HA -0.133 4.393 4.527 -0.001 0.000 0.299 247 F C 2.131 177.889 175.800 -0.069 0.000 1.087 247 F CA 0.660 58.596 58.000 -0.106 0.000 1.340 247 F CB -0.489 38.478 39.000 -0.054 0.000 1.031 247 F HN -0.003 nan 8.300 nan 0.000 0.500 248 L N 0.140 121.473 121.223 0.184 0.000 2.109 248 L HA -0.138 4.202 4.340 -0.001 0.000 0.207 248 L C 2.367 179.304 176.870 0.112 0.000 1.086 248 L CA 1.653 56.603 54.840 0.184 0.000 0.760 248 L CB -1.072 41.067 42.059 0.132 0.000 0.910 248 L HN 0.219 nan 8.230 nan 0.000 0.437 249 Q N -0.801 119.050 119.800 0.086 0.000 2.124 249 Q HA -0.215 4.125 4.340 -0.001 0.000 0.202 249 Q C 2.084 178.116 176.000 0.054 0.000 0.977 249 Q CA 1.678 57.553 55.803 0.120 0.000 0.850 249 Q CB -0.115 28.707 28.738 0.140 0.000 0.901 249 Q HN 0.647 nan 8.270 nan 0.000 0.429 250 A N -0.046 122.741 122.820 -0.055 0.000 1.858 250 A HA -0.204 4.115 4.320 -0.001 0.000 0.216 250 A C 1.718 179.157 177.584 -0.242 0.000 1.190 250 A CA 1.463 53.394 52.037 -0.175 0.000 0.617 250 A CB -1.067 17.756 19.000 -0.295 0.000 0.827 250 A HN 0.527 nan 8.150 nan 0.000 0.443 251 Y N -0.038 120.129 120.300 -0.221 0.000 2.145 251 Y HA -0.144 4.406 4.550 -0.000 0.000 0.286 251 Y C 2.275 177.875 175.900 -0.501 0.000 1.145 251 Y CA 1.357 59.140 58.100 -0.528 0.000 1.148 251 Y CB -0.668 37.208 38.460 -0.973 0.000 0.981 251 Y HN 0.181 nan 8.280 nan 0.000 0.507 252 L N -0.464 120.688 121.223 -0.118 0.000 2.046 252 L HA -0.296 4.044 4.340 -0.001 0.000 0.208 252 L C 2.444 179.411 176.870 0.163 0.000 1.077 252 L CA 1.524 56.439 54.840 0.124 0.000 0.747 252 L CB -0.543 41.657 42.059 0.234 0.000 0.896 252 L HN 0.313 nan 8.230 nan 0.000 0.432 253 Q N -0.864 118.992 119.800 0.094 0.000 2.084 253 Q HA -0.167 4.172 4.340 -0.001 0.000 0.202 253 Q C 2.357 178.371 176.000 0.023 0.000 0.978 253 Q CA 1.800 57.644 55.803 0.069 0.000 0.844 253 Q CB -0.079 28.700 28.738 0.068 0.000 0.898 253 Q HN 0.429 nan 8.270 nan 0.000 0.426 254 S N 0.450 116.146 115.700 -0.007 0.000 2.423 254 S HA -0.113 4.356 4.470 -0.001 0.000 0.231 254 S C 1.417 176.049 174.600 0.053 0.000 1.014 254 S CA 0.752 58.945 58.200 -0.012 0.000 0.965 254 S CB -0.214 62.955 63.200 -0.052 0.000 0.785 254 S HN 0.338 nan 8.310 nan 0.000 0.495 255 F N 2.528 122.439 119.950 -0.065 0.000 2.098 255 F HA 0.134 4.661 4.527 -0.001 0.000 0.294 255 F C 2.207 178.016 175.800 0.016 0.000 1.107 255 F CA 1.087 59.088 58.000 0.002 0.000 1.234 255 F CB -0.734 38.312 39.000 0.077 0.000 1.002 255 F HN 0.157 nan 8.300 nan 0.000 0.472 256 A N -0.215 122.572 122.820 -0.055 0.000 2.206 256 A HA 0.055 4.375 4.320 -0.001 0.000 0.211 256 A C 0.589 178.107 177.584 -0.110 0.000 1.158 256 A CA 0.652 52.596 52.037 -0.154 0.000 0.761 256 A CB -0.876 18.125 19.000 0.002 0.000 0.801 256 A HN 0.553 nan 8.150 nan 0.000 0.473 257 E N -1.005 119.145 120.200 -0.082 0.000 2.260 257 E HA -0.122 4.228 4.350 -0.001 0.000 0.204 257 E C -1.091 175.465 176.600 -0.073 0.000 1.319 257 E CA 0.427 56.782 56.400 -0.075 0.000 0.679 257 E CB -1.646 28.003 29.700 -0.084 0.000 1.158 257 E HN 0.263 nan 8.360 nan 0.000 0.376 258 V N 1.256 121.121 119.914 -0.082 0.000 2.531 258 V HA 0.516 4.636 4.120 -0.001 0.000 0.301 258 V C 0.327 176.268 176.094 -0.256 0.000 1.034 258 V CA -0.396 61.808 62.300 -0.159 0.000 0.865 258 V CB 2.296 34.063 31.823 -0.093 0.000 0.995 258 V HN 0.326 nan 8.190 nan 0.000 0.424 259 T N 3.414 117.746 114.554 -0.370 0.000 2.907 259 T HA 0.727 5.077 4.350 -0.001 0.000 0.292 259 T C -1.510 172.906 174.700 -0.474 0.000 1.043 259 T CA -0.550 61.364 62.100 -0.310 0.000 1.003 259 T CB 1.731 70.502 68.868 -0.162 0.000 1.084 259 T HN 0.372 nan 8.240 nan 0.000 0.483 260 Y N 1.308 121.618 120.300 0.017 0.000 2.327 260 Y HA 0.375 4.924 4.550 -0.000 0.000 0.325 260 Y C 1.362 177.242 175.900 -0.033 0.000 0.999 260 Y CA -1.515 56.594 58.100 0.015 0.000 1.195 260 Y CB 1.420 39.931 38.460 0.085 0.000 1.132 260 Y HN 0.607 nan 8.280 nan 0.000 0.455 261 K N 0.710 121.126 120.400 0.027 0.000 2.162 261 K HA -0.258 4.061 4.320 -0.001 0.000 0.219 261 K C -0.036 176.313 176.600 -0.418 0.000 1.038 261 K CA 2.091 58.244 56.287 -0.224 0.000 0.946 261 K CB -0.178 32.166 32.500 -0.260 0.000 0.783 261 K HN 0.615 nan 8.250 nan 0.000 0.470 262 H N -1.167 117.962 119.070 0.098 0.000 2.439 262 H HA 0.226 4.782 4.556 -0.000 0.000 0.230 262 H C -1.294 174.116 175.328 0.136 0.000 1.420 262 H CA -0.342 55.750 56.048 0.073 0.000 1.305 262 H CB 0.107 29.889 29.762 0.033 0.000 1.667 262 H HN 0.237 nan 8.280 nan 0.000 0.515 263 H N 0.175 119.309 119.070 0.107 0.000 3.179 263 H HA 0.196 4.751 4.556 -0.001 0.000 0.331 263 H C -1.311 174.056 175.328 0.064 0.000 1.013 263 H CA -0.333 55.762 56.048 0.078 0.000 1.430 263 H CB 1.103 30.906 29.762 0.069 0.000 1.895 263 H HN 0.091 nan 8.280 nan 0.000 0.468 264 E N 6.775 126.669 120.200 -0.510 0.000 2.134 264 E HA 0.201 4.550 4.350 -0.001 0.000 0.278 264 E C -1.880 174.273 176.600 -0.744 0.000 0.959 264 E CA -2.430 53.699 56.400 -0.451 0.000 0.783 264 E CB 1.678 31.258 29.700 -0.200 0.000 1.095 264 E HN 0.551 nan 8.360 nan 0.000 0.399 265 P HA -0.187 nan 4.420 nan 0.000 0.214 265 P C 1.257 178.435 177.300 -0.204 0.000 1.163 265 P CA 1.910 64.835 63.100 -0.291 0.000 0.883 265 P CB -0.097 31.556 31.700 -0.078 0.000 0.788 266 T N -3.472 110.943 114.554 -0.232 0.000 2.759 266 T HA -0.044 4.306 4.350 -0.001 0.000 0.269 266 T C 1.786 176.286 174.700 -0.333 0.000 1.042 266 T CA 1.897 63.790 62.100 -0.344 0.000 1.140 266 T CB -1.694 67.062 68.868 -0.186 0.000 0.864 266 T HN 0.351 nan 8.240 nan 0.000 0.455 267 G N 0.191 108.867 108.800 -0.206 0.000 2.148 267 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.254 267 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.254 267 G C 0.252 175.072 174.900 -0.134 0.000 0.981 267 G CA 0.035 45.042 45.100 -0.155 0.000 0.670 267 G HN 0.844 nan 8.290 nan 0.000 0.528 268 C N -0.500 118.739 119.300 -0.101 0.000 2.710 268 C HA 1.072 5.532 4.460 -0.001 0.000 0.367 268 C C 0.664 175.671 174.990 0.027 0.000 1.315 268 C CA 0.221 59.216 59.018 -0.039 0.000 1.764 268 C CB 1.555 29.319 27.740 0.040 0.000 2.182 268 C HN 1.622 nan 8.230 nan 0.000 0.491 269 A N 0.030 122.891 122.820 0.069 0.000 2.612 269 A HA 0.742 5.062 4.320 -0.001 0.000 0.293 269 A C -2.034 175.678 177.584 0.213 0.000 1.075 269 A CA -0.301 51.831 52.037 0.158 0.000 0.680 269 A CB 0.655 19.799 19.000 0.240 0.000 1.279 269 A HN 0.598 nan 8.150 nan 0.000 0.411 270 L N 1.660 123.060 121.223 0.294 0.000 2.287 270 L HA 0.370 4.710 4.340 -0.001 0.000 0.280 270 L C -0.820 176.363 176.870 0.521 0.000 1.055 270 L CA 0.011 55.086 54.840 0.391 0.000 0.863 270 L CB 0.356 42.644 42.059 0.381 0.000 1.245 270 L HN 0.692 nan 8.230 nan 0.000 0.432 271 W N 5.665 127.106 121.300 0.236 0.000 2.335 271 W HA 0.297 4.957 4.660 -0.001 0.000 0.306 271 W C -0.268 176.321 176.519 0.117 0.000 1.216 271 W CA -1.224 56.233 57.345 0.186 0.000 1.237 271 W CB 0.754 30.247 29.460 0.055 0.000 1.243 271 W HN 0.332 nan 8.180 nan 0.000 0.493 272 L N 8.865 130.009 121.223 -0.131 0.000 2.382 272 L HA 0.084 4.423 4.340 -0.001 0.000 0.259 272 L C 0.533 176.979 176.870 -0.707 0.000 1.291 272 L CA -0.542 53.974 54.840 -0.539 0.000 1.176 272 L CB -0.756 41.013 42.059 -0.482 0.000 1.373 272 L HN 0.528 nan 8.230 nan 0.000 0.426 273 H N 1.225 119.748 119.070 -0.912 0.000 3.145 273 H HA 0.080 4.636 4.556 -0.000 0.000 0.263 273 H C 0.432 175.455 175.328 -0.508 0.000 1.057 273 H CA -0.197 55.204 56.048 -1.079 0.000 1.477 273 H CB 0.133 29.421 29.762 -0.791 0.000 1.529 273 H HN 0.402 nan 8.280 nan 0.000 0.508 274 R N 3.343 123.582 120.500 -0.435 0.000 2.423 274 R HA 0.090 4.430 4.340 -0.001 0.000 0.248 274 R C 0.243 176.412 176.300 -0.219 0.000 1.019 274 R CA 0.065 55.994 56.100 -0.284 0.000 1.119 274 R CB -0.101 30.095 30.300 -0.173 0.000 1.176 274 R HN 0.683 nan 8.270 nan 0.000 0.526 275 C N -0.231 118.902 119.300 -0.279 0.000 2.522 275 C HA 0.104 4.564 4.460 -0.001 0.000 0.271 275 C C 1.970 176.866 174.990 -0.156 0.000 1.425 275 C CA 0.209 59.027 59.018 -0.334 0.000 1.751 275 C CB -0.565 26.631 27.740 -0.906 0.000 1.775 275 C HN 0.496 nan 8.230 nan 0.000 0.557 276 A N 0.026 122.823 122.820 -0.038 0.000 2.500 276 A HA 0.244 4.564 4.320 -0.001 0.000 0.267 276 A C 1.434 179.003 177.584 -0.025 0.000 1.290 276 A CA 0.233 52.275 52.037 0.008 0.000 0.928 276 A CB -0.075 18.992 19.000 0.111 0.000 1.066 276 A HN 0.423 nan 8.150 nan 0.000 0.516 277 E N 0.048 120.216 120.200 -0.052 0.000 2.118 277 E HA 0.196 4.546 4.350 -0.001 0.000 0.203 277 E C 0.241 176.822 176.600 -0.032 0.000 0.958 277 E CA 0.104 56.480 56.400 -0.041 0.000 0.957 277 E CB -0.307 29.361 29.700 -0.052 0.000 1.205 277 E HN 0.327 nan 8.360 nan 0.000 0.494 278 I N 3.097 123.644 120.570 -0.037 0.000 2.471 278 I HA 0.087 4.257 4.170 -0.001 0.000 0.286 278 I C 0.356 176.455 176.117 -0.031 0.000 1.079 278 I CA -0.392 60.892 61.300 -0.028 0.000 1.398 278 I CB -0.035 37.950 38.000 -0.025 0.000 1.403 278 I HN 0.016 nan 8.210 nan 0.000 0.530 279 E N 3.665 123.853 120.200 -0.021 0.000 2.414 279 E HA 0.328 4.677 4.350 -0.001 0.000 0.263 279 E C 1.166 177.752 176.600 -0.023 0.000 1.000 279 E CA 1.186 57.574 56.400 -0.020 0.000 0.914 279 E CB 0.323 30.018 29.700 -0.009 0.000 0.948 279 E HN 0.806 nan 8.360 nan 0.000 0.444 280 G N 3.139 111.921 108.800 -0.030 0.000 2.212 280 G HA2 -0.376 3.583 3.960 -0.001 0.000 0.266 280 G HA3 -0.376 3.583 3.960 -0.001 0.000 0.266 280 G C 0.303 175.183 174.900 -0.033 0.000 0.978 280 G CA 0.478 45.561 45.100 -0.029 0.000 0.632 280 G HN 0.518 nan 8.290 nan 0.000 0.537 281 E N 0.749 120.924 120.200 -0.042 0.000 2.028 281 E HA 0.593 4.943 4.350 -0.001 0.000 0.266 281 E C 0.523 177.078 176.600 -0.074 0.000 0.962 281 E CA -0.603 55.771 56.400 -0.042 0.000 0.784 281 E CB 0.075 29.755 29.700 -0.033 0.000 1.114 281 E HN 0.402 nan 8.360 nan 0.000 0.414 282 L N 3.451 124.633 121.223 -0.069 0.000 2.400 282 L HA 0.557 4.896 4.340 -0.001 0.000 0.264 282 L C -0.011 176.840 176.870 -0.030 0.000 1.061 282 L CA -0.719 54.055 54.840 -0.111 0.000 0.799 282 L CB 1.294 43.300 42.059 -0.088 0.000 1.240 282 L HN 0.403 nan 8.230 nan 0.000 0.461 283 K N 0.188 120.580 120.400 -0.012 0.000 2.523 283 K HA 0.414 4.734 4.320 -0.001 0.000 0.257 283 K C -1.073 175.668 176.600 0.236 0.000 0.932 283 K CA -0.766 55.572 56.287 0.084 0.000 0.812 283 K CB 2.119 34.653 32.500 0.057 0.000 1.326 283 K HN 0.741 nan 8.250 nan 0.000 0.433 284 C N 0.319 119.729 119.300 0.184 0.000 2.411 284 C HA 0.364 4.824 4.460 -0.001 0.000 0.358 284 C C 1.900 176.961 174.990 0.120 0.000 1.349 284 C CA -0.973 58.129 59.018 0.139 0.000 2.326 284 C CB -0.374 27.363 27.740 -0.006 0.000 2.166 284 C HN 0.748 nan 8.230 nan 0.000 0.609 285 L N 0.507 121.596 121.223 -0.222 0.000 2.187 285 L HA -0.106 4.234 4.340 -0.001 0.000 0.213 285 L C 2.434 179.183 176.870 -0.201 0.000 1.100 285 L CA 1.978 56.626 54.840 -0.320 0.000 0.765 285 L CB -2.244 39.573 42.059 -0.403 0.000 0.904 285 L HN 0.832 nan 8.230 nan 0.000 0.437 286 H N -0.500 118.268 119.070 -0.504 0.000 2.423 286 H HA 0.078 4.633 4.556 -0.001 0.000 0.297 286 H C 1.795 177.043 175.328 -0.134 0.000 1.075 286 H CA 1.194 56.887 56.048 -0.591 0.000 1.342 286 H CB 0.014 29.355 29.762 -0.702 0.000 1.395 286 H HN 0.440 nan 8.280 nan 0.000 0.530 287 G N -0.593 108.271 108.800 0.106 0.000 2.179 287 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.220 287 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.220 287 G C 0.094 175.041 174.900 0.078 0.000 0.990 287 G CA 0.135 45.319 45.100 0.140 0.000 0.646 287 G HN 0.347 nan 8.290 nan 0.000 0.517 288 S N 0.799 116.521 115.700 0.035 0.000 2.499 288 S HA 0.605 5.075 4.470 -0.001 0.000 0.279 288 S C 0.837 175.443 174.600 0.010 0.000 1.219 288 S CA -0.523 57.676 58.200 -0.000 0.000 1.062 288 S CB 1.291 64.445 63.200 -0.076 0.000 0.978 288 S HN 0.397 nan 8.310 nan 0.000 0.489 289 I N 3.917 124.496 120.570 0.015 0.000 2.845 289 I HA -0.065 4.104 4.170 -0.001 0.000 0.296 289 I C 0.681 176.813 176.117 0.025 0.000 1.216 289 I CA 0.202 61.514 61.300 0.019 0.000 1.438 289 I CB 0.221 38.228 38.000 0.013 0.000 1.342 289 I HN 0.383 nan 8.210 nan 0.000 0.577 290 M N 7.293 126.921 119.600 0.047 0.000 2.239 290 M HA 0.221 4.701 4.480 -0.001 0.000 0.348 290 M C 0.059 176.396 176.300 0.061 0.000 1.239 290 M CA 0.244 55.587 55.300 0.072 0.000 1.114 290 M CB -0.205 32.475 32.600 0.134 0.000 1.641 290 M HN 0.441 nan 8.290 nan 0.000 0.453 291 I N -0.102 120.505 120.570 0.062 0.000 2.918 291 I HA 0.505 4.675 4.170 -0.001 0.000 0.316 291 I C 0.138 176.303 176.117 0.079 0.000 1.001 291 I CA -0.934 60.399 61.300 0.056 0.000 1.142 291 I CB 1.113 39.140 38.000 0.044 0.000 1.356 291 I HN 0.639 nan 8.210 nan 0.000 0.524 336 A N 0.798 123.657 122.820 0.065 0.000 2.280 336 A HA 0.734 5.053 4.320 -0.001 0.000 0.268 336 A C 0.058 177.716 177.584 0.123 0.000 1.111 336 A CA -0.083 52.006 52.037 0.086 0.000 0.814 336 A CB 0.550 19.664 19.000 0.190 0.000 1.093 336 A HN 0.269 nan 8.150 nan 0.000 0.498 337 R N -1.662 118.932 120.500 0.157 0.000 2.626 337 R HA 0.555 4.894 4.340 -0.001 0.000 0.274 337 R C -1.446 175.042 176.300 0.312 0.000 1.031 337 R CA -0.367 55.856 56.100 0.206 0.000 0.898 337 R CB 2.002 32.423 30.300 0.202 0.000 1.222 337 R HN 1.118 nan 8.270 nan 0.000 0.455 338 C N -1.099 118.361 119.300 0.266 0.000 3.241 338 C HA 0.566 5.025 4.460 -0.001 0.000 0.312 338 C C 0.505 175.567 174.990 0.120 0.000 1.350 338 C CA -1.330 57.849 59.018 0.270 0.000 1.415 338 C CB 0.741 28.636 27.740 0.257 0.000 1.770 338 C HN 1.041 nan 8.230 nan 0.000 0.466 339 C N 1.997 121.335 119.300 0.064 0.000 2.611 339 C HA 0.297 4.756 4.460 -0.001 0.000 0.416 339 C C 2.066 177.028 174.990 -0.046 0.000 1.366 339 C CA 0.729 59.723 59.018 -0.039 0.000 1.761 339 C CB -0.671 27.013 27.740 -0.093 0.000 2.619 339 C HN 0.864 nan 8.230 nan 0.000 0.606 340 V N 5.021 124.879 119.914 -0.093 0.000 2.313 340 V HA -0.236 3.884 4.120 -0.001 0.000 0.253 340 V C 1.854 178.013 176.094 0.108 0.000 1.070 340 V CA 2.456 64.758 62.300 0.002 0.000 1.057 340 V CB -1.143 30.689 31.823 0.016 0.000 0.653 340 V HN 0.957 nan 8.190 nan 0.000 0.450 341 H N -0.296 118.692 119.070 -0.136 0.000 2.787 341 H HA 0.080 4.635 4.556 -0.001 0.000 0.302 341 H C 0.167 175.465 175.328 -0.049 0.000 1.098 341 H CA -0.055 55.932 56.048 -0.101 0.000 1.192 341 H CB -0.000 29.679 29.762 -0.138 0.000 1.316 341 H HN 0.447 nan 8.280 nan 0.000 0.590 342 D N 0.187 120.628 120.400 0.068 0.000 2.594 342 D HA 0.165 4.804 4.640 -0.001 0.000 0.256 342 D C 0.872 177.171 176.300 -0.001 0.000 1.393 342 D CA -0.101 53.914 54.000 0.024 0.000 0.797 342 D CB 0.399 41.212 40.800 0.021 0.000 1.110 342 D HN 0.364 nan 8.370 nan 0.000 0.495 351 S N 0.269 115.974 115.700 0.010 0.000 2.567 351 S HA 0.848 5.318 4.470 -0.001 0.000 0.270 351 S C 0.079 174.790 174.600 0.185 0.000 1.152 351 S CA -0.072 58.221 58.200 0.154 0.000 0.835 351 S CB 1.577 64.884 63.200 0.177 0.000 1.115 351 S HN 2.368 nan 8.310 nan 0.000 0.459 352 G N 1.954 110.905 108.800 0.251 0.000 3.298 352 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.260 352 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.260 352 G C -0.150 174.886 174.900 0.227 0.000 1.681 352 G CA 0.278 45.492 45.100 0.189 0.000 1.094 352 G HN 0.614 nan 8.290 nan 0.000 0.575 353 K N 1.849 122.398 120.400 0.249 0.000 2.437 353 K HA 0.487 4.807 4.320 -0.001 0.000 0.205 353 K C 1.172 178.066 176.600 0.490 0.000 1.026 353 K CA 0.735 57.246 56.287 0.373 0.000 1.153 353 K CB 0.630 33.327 32.500 0.328 0.000 0.863 353 K HN 0.781 nan 8.250 nan 0.000 0.502 354 S N -1.108 114.794 115.700 0.337 0.000 2.634 354 S HA 0.036 4.505 4.470 -0.001 0.000 0.261 354 S C 1.502 176.289 174.600 0.311 0.000 1.271 354 S CA -0.207 58.129 58.200 0.227 0.000 0.985 354 S CB 1.003 64.247 63.200 0.073 0.000 0.968 354 S HN 0.419 nan 8.310 nan 0.000 0.568 355 C N -1.941 117.424 119.300 0.108 0.000 2.609 355 C HA 0.739 5.198 4.460 -0.001 0.000 0.305 355 C C 1.944 176.912 174.990 -0.037 0.000 1.319 355 C CA 0.160 59.161 59.018 -0.027 0.000 1.793 355 C CB -0.862 26.578 27.740 -0.500 0.000 2.260 355 C HN 1.546 nan 8.230 nan 0.000 0.535 356 G N 0.447 109.116 108.800 -0.218 0.000 2.284 356 G HA2 -0.145 3.814 3.960 -0.001 0.000 0.201 356 G HA3 -0.145 3.814 3.960 -0.001 0.000 0.201 356 G C -0.021 174.614 174.900 -0.442 0.000 0.998 356 G CA 0.015 44.799 45.100 -0.526 0.000 0.651 356 G HN 0.466 nan 8.290 nan 0.000 0.489 357 M N 1.150 120.602 119.600 -0.246 0.000 2.251 357 M HA 0.541 5.020 4.480 -0.001 0.000 0.346 357 M C -0.386 175.827 176.300 -0.145 0.000 1.499 357 M CA 0.200 55.355 55.300 -0.241 0.000 1.128 357 M CB 0.287 32.749 32.600 -0.230 0.000 1.809 357 M HN 0.267 nan 8.290 nan 0.000 0.464 358 F N 4.725 124.428 119.950 -0.411 0.000 2.599 358 F HA 0.702 5.228 4.527 -0.001 0.000 0.311 358 F C -2.114 173.381 175.800 -0.508 0.000 1.076 358 F CA -1.599 56.247 58.000 -0.257 0.000 0.937 358 F CB 1.437 40.490 39.000 0.088 0.000 1.282 358 F HN 0.328 nan 8.300 nan 0.000 0.460 359 F N 2.980 122.465 119.950 -0.775 0.000 2.562 359 F HA 0.355 4.882 4.527 -0.001 0.000 0.319 359 F C 0.817 176.050 175.800 -0.945 0.000 1.154 359 F CA -0.614 56.991 58.000 -0.659 0.000 0.931 359 F CB 1.941 40.801 39.000 -0.232 0.000 1.198 359 F HN 0.455 nan 8.300 nan 0.000 0.444 360 S N 1.050 116.407 115.700 -0.571 0.000 2.345 360 S HA -0.094 4.376 4.470 -0.001 0.000 0.220 360 S C 0.163 174.689 174.600 -0.122 0.000 1.031 360 S CA 1.065 59.067 58.200 -0.331 0.000 0.996 360 S CB -0.170 62.944 63.200 -0.144 0.000 0.882 360 S HN 0.552 nan 8.310 nan 0.000 0.445 361 E N 0.410 120.563 120.200 -0.079 0.000 2.073 361 E HA 0.490 4.840 4.350 -0.001 0.000 0.269 361 E C 0.850 177.412 176.600 -0.064 0.000 0.917 361 E CA -0.128 56.242 56.400 -0.051 0.000 0.757 361 E CB 1.065 30.737 29.700 -0.048 0.000 1.111 361 E HN 0.240 nan 8.360 nan 0.000 0.410 362 G N 2.555 111.326 108.800 -0.048 0.000 2.422 362 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.218 362 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.218 362 G C 1.392 176.221 174.900 -0.119 0.000 1.140 362 G CA 0.786 45.837 45.100 -0.081 0.000 0.775 362 G HN 0.565 nan 8.290 nan 0.000 0.545 363 A N 0.919 123.697 122.820 -0.071 0.000 1.877 363 A HA -0.018 4.302 4.320 -0.001 0.000 0.216 363 A C 2.191 179.736 177.584 -0.064 0.000 1.186 363 A CA 2.106 54.109 52.037 -0.056 0.000 0.620 363 A CB -0.450 18.533 19.000 -0.029 0.000 0.822 363 A HN 0.385 nan 8.150 nan 0.000 0.443 364 K N -0.318 120.041 120.400 -0.068 0.000 2.209 364 K HA -0.062 4.258 4.320 -0.001 0.000 0.204 364 K C 1.972 178.512 176.600 -0.100 0.000 1.048 364 K CA 1.159 57.409 56.287 -0.061 0.000 0.940 364 K CB -0.279 32.189 32.500 -0.055 0.000 0.729 364 K HN 0.399 nan 8.250 nan 0.000 0.451 365 A N 0.677 123.374 122.820 -0.205 0.000 1.872 365 A HA -0.188 4.132 4.320 -0.001 0.000 0.214 365 A C 2.057 179.563 177.584 -0.129 0.000 1.187 365 A CA 1.442 53.264 52.037 -0.358 0.000 0.614 365 A CB -0.551 17.853 19.000 -0.994 0.000 0.826 365 A HN 0.497 nan 8.150 nan 0.000 0.442 366 Q N -0.262 119.460 119.800 -0.130 0.000 2.224 366 Q HA -0.084 4.256 4.340 -0.001 0.000 0.203 366 Q C 1.834 177.842 176.000 0.013 0.000 0.970 366 Q CA 1.373 57.149 55.803 -0.045 0.000 0.865 366 Q CB -0.142 28.548 28.738 -0.080 0.000 0.922 366 Q HN 0.421 nan 8.270 nan 0.000 0.445 367 V N 0.722 120.637 119.914 0.002 0.000 2.295 367 V HA -0.272 3.847 4.120 -0.001 0.000 0.246 367 V C 2.331 178.428 176.094 0.004 0.000 1.049 367 V CA 1.794 64.115 62.300 0.035 0.000 1.024 367 V CB -0.999 30.859 31.823 0.058 0.000 0.648 367 V HN 0.505 nan 8.190 nan 0.000 0.447 368 A N -0.610 122.196 122.820 -0.022 0.000 1.908 368 A HA -0.201 4.119 4.320 -0.001 0.000 0.218 368 A C 2.030 179.487 177.584 -0.211 0.000 1.181 368 A CA 1.900 53.869 52.037 -0.113 0.000 0.627 368 A CB -0.707 18.193 19.000 -0.167 0.000 0.818 368 A HN 0.485 nan 8.150 nan 0.000 0.445 369 F N -0.078 119.759 119.950 -0.188 0.000 2.259 369 F HA -0.021 4.505 4.527 -0.002 0.000 0.298 369 F C 2.319 178.008 175.800 -0.185 0.000 1.088 369 F CA 1.576 59.441 58.000 -0.225 0.000 1.358 369 F CB -0.039 38.845 39.000 -0.193 0.000 1.040 369 F HN 0.111 nan 8.300 nan 0.000 0.505 370 K N -0.237 120.131 120.400 -0.054 0.000 2.057 370 K HA -0.194 4.125 4.320 -0.001 0.000 0.206 370 K C 2.231 178.596 176.600 -0.392 0.000 1.050 370 K CA 0.977 57.102 56.287 -0.270 0.000 0.935 370 K CB -0.291 31.915 32.500 -0.490 0.000 0.715 370 K HN 0.165 nan 8.250 nan 0.000 0.439 371 Q N 1.382 121.018 119.800 -0.275 0.000 2.030 371 Q HA -0.211 4.129 4.340 -0.001 0.000 0.204 371 Q C 2.134 178.146 176.000 0.019 0.000 0.986 371 Q CA 1.566 57.351 55.803 -0.030 0.000 0.843 371 Q CB -0.249 28.520 28.738 0.051 0.000 0.904 371 Q HN 0.241 nan 8.270 nan 0.000 0.420 372 I N 1.447 121.980 120.570 -0.061 0.000 2.286 372 I HA -0.229 3.941 4.170 -0.001 0.000 0.248 372 I C 2.428 178.603 176.117 0.096 0.000 1.115 372 I CA 1.559 62.853 61.300 -0.011 0.000 1.392 372 I CB -0.381 37.529 38.000 -0.150 0.000 1.065 372 I HN 0.177 nan 8.210 nan 0.000 0.418 373 K N 0.221 120.659 120.400 0.064 0.000 2.097 373 K HA -0.159 4.161 4.320 -0.001 0.000 0.206 373 K C 2.062 178.694 176.600 0.053 0.000 1.049 373 K CA 1.342 57.697 56.287 0.114 0.000 0.933 373 K CB -0.175 32.401 32.500 0.127 0.000 0.717 373 K HN 0.417 nan 8.250 nan 0.000 0.442 374 A N 0.777 123.639 122.820 0.070 0.000 1.855 374 A HA -0.139 4.181 4.320 -0.001 0.000 0.215 374 A C 1.966 179.626 177.584 0.127 0.000 1.191 374 A CA 1.175 53.277 52.037 0.109 0.000 0.613 374 A CB -0.902 18.239 19.000 0.236 0.000 0.829 374 A HN 0.453 nan 8.150 nan 0.000 0.442 375 F N 0.490 120.457 119.950 0.028 0.000 2.087 375 F HA -0.269 4.259 4.527 0.000 0.000 0.299 375 F C 2.385 178.201 175.800 0.026 0.000 1.100 375 F CA 2.338 60.355 58.000 0.028 0.000 1.226 375 F CB -0.248 38.773 39.000 0.035 0.000 0.983 375 F HN 0.157 nan 8.300 nan 0.000 0.479 376 M N -0.547 119.169 119.600 0.193 0.000 2.279 376 M HA -0.232 4.248 4.480 -0.001 0.000 0.264 376 M C 2.015 178.286 176.300 -0.050 0.000 1.062 376 M CA 1.519 56.909 55.300 0.150 0.000 1.099 376 M CB -0.427 32.310 32.600 0.227 0.000 1.394 376 M HN 0.313 nan 8.290 nan 0.000 0.426 377 Q N -0.399 119.224 119.800 -0.295 0.000 2.187 377 Q HA -0.001 4.338 4.340 -0.001 0.000 0.199 377 Q C 2.261 178.183 176.000 -0.129 0.000 0.957 377 Q CA 1.216 56.769 55.803 -0.418 0.000 0.857 377 Q CB -0.098 28.411 28.738 -0.382 0.000 0.929 377 Q HN 0.550 nan 8.270 nan 0.000 0.453 378 A N 1.274 124.011 122.820 -0.137 0.000 1.873 378 A HA -0.130 4.190 4.320 -0.001 0.000 0.215 378 A C 2.040 179.492 177.584 -0.220 0.000 1.186 378 A CA 0.844 52.792 52.037 -0.149 0.000 0.616 378 A CB -0.637 18.260 19.000 -0.172 0.000 0.823 378 A HN 0.321 nan 8.150 nan 0.000 0.442 379 L N -2.066 118.956 121.223 -0.335 0.000 2.056 379 L HA -0.058 4.282 4.340 -0.001 0.000 0.207 379 L C 0.100 176.654 176.870 -0.526 0.000 1.078 379 L CA 0.976 55.528 54.840 -0.481 0.000 0.749 379 L CB -0.011 41.700 42.059 -0.579 0.000 0.901 379 L HN 0.477 nan 8.230 nan 0.000 0.433 380 Y N -0.834 119.453 120.300 -0.022 0.000 2.842 380 Y HA 0.279 4.829 4.550 -0.001 0.000 0.334 380 Y C -1.798 174.188 175.900 0.143 0.000 1.019 380 Y CA -2.322 55.828 58.100 0.083 0.000 1.258 380 Y CB 0.417 38.977 38.460 0.165 0.000 1.106 380 Y HN 0.016 nan 8.280 nan 0.000 0.545 381 P HA -0.156 nan 4.420 nan 0.000 0.210 381 P C -0.240 177.169 177.300 0.182 0.000 1.189 381 P CA 1.547 64.724 63.100 0.129 0.000 0.920 381 P CB 0.292 32.026 31.700 0.056 0.000 0.782 382 N N -0.209 118.573 118.700 0.135 0.000 2.707 382 N HA 0.447 5.187 4.740 -0.001 0.000 0.235 382 N C -1.023 174.533 175.510 0.077 0.000 1.028 382 N CA -0.464 52.645 53.050 0.098 0.000 0.906 382 N CB 1.081 39.605 38.487 0.062 0.000 1.131 382 N HN -0.031 nan 8.380 nan 0.000 0.509 383 A N 1.075 123.914 122.820 0.031 0.000 2.384 383 A HA 0.352 4.672 4.320 -0.001 0.000 0.312 383 A C 0.921 178.427 177.584 -0.130 0.000 1.113 383 A CA -0.727 51.281 52.037 -0.048 0.000 0.779 383 A CB 1.906 20.861 19.000 -0.075 0.000 1.307 383 A HN 0.580 nan 8.150 nan 0.000 0.436 384 Q N 0.124 119.859 119.800 -0.107 0.000 2.020 384 Q HA -0.007 4.333 4.340 -0.001 0.000 0.198 384 Q C 0.505 176.422 176.000 -0.139 0.000 0.974 384 Q CA 2.048 57.792 55.803 -0.097 0.000 0.829 384 Q CB 0.030 28.729 28.738 -0.065 0.000 0.894 384 Q HN 0.915 nan 8.270 nan 0.000 0.433 385 T N -5.484 108.967 114.554 -0.171 0.000 2.778 385 T HA 0.654 5.003 4.350 -0.001 0.000 0.293 385 T C 0.509 175.082 174.700 -0.213 0.000 1.144 385 T CA -0.336 61.664 62.100 -0.166 0.000 1.010 385 T CB 1.506 70.311 68.868 -0.104 0.000 1.325 385 T HN 0.327 nan 8.240 nan 0.000 0.515 386 G N -0.342 108.386 108.800 -0.120 0.000 2.391 386 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.204 386 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.204 386 G C 0.722 175.722 174.900 0.166 0.000 1.012 386 G CA 0.463 45.524 45.100 -0.065 0.000 0.651 386 G HN 0.926 nan 8.290 nan 0.000 0.494 387 H N 0.684 119.796 119.070 0.071 0.000 2.456 387 H HA 0.106 4.662 4.556 -0.001 0.000 0.296 387 H C 2.716 178.115 175.328 0.118 0.000 1.079 387 H CA 0.693 56.807 56.048 0.110 0.000 1.322 387 H CB 0.180 29.994 29.762 0.087 0.000 1.388 387 H HN 0.467 nan 8.280 nan 0.000 0.538 388 G N -0.242 108.668 108.800 0.183 0.000 2.623 388 G HA2 -0.061 3.899 3.960 -0.001 0.000 0.214 388 G HA3 -0.061 3.899 3.960 -0.001 0.000 0.214 388 G C 0.487 175.265 174.900 -0.203 0.000 1.138 388 G CA -0.095 44.960 45.100 -0.074 0.000 0.794 388 G HN 0.380 nan 8.290 nan 0.000 0.535 389 H N -1.119 117.958 119.070 0.012 0.000 2.505 389 H HA 0.464 5.020 4.556 -0.000 0.000 0.358 389 H C -1.017 174.506 175.328 0.325 0.000 1.304 389 H CA -0.363 55.756 56.048 0.118 0.000 1.393 389 H CB 2.178 32.007 29.762 0.111 0.000 1.591 389 H HN 0.105 nan 8.280 nan 0.000 0.595 390 L N 2.276 123.774 121.223 0.459 0.000 2.441 390 L HA 0.144 4.484 4.340 -0.001 0.000 0.270 390 L C -1.213 175.851 176.870 0.324 0.000 0.973 390 L CA -0.533 54.532 54.840 0.374 0.000 0.842 390 L CB 1.340 43.610 42.059 0.352 0.000 1.239 390 L HN 0.432 nan 8.230 nan 0.000 0.406 391 L N 6.936 128.305 121.223 0.242 0.000 2.536 391 L HA 0.239 4.578 4.340 -0.001 0.000 0.282 391 L C -0.233 176.677 176.870 0.068 0.000 1.174 391 L CA 0.353 55.296 54.840 0.171 0.000 0.989 391 L CB -0.139 42.010 42.059 0.150 0.000 1.311 391 L HN 0.929 nan 8.230 nan 0.000 0.455 392 M N 6.331 125.931 119.600 -0.001 0.000 2.404 392 M HA 0.659 5.139 4.480 -0.001 0.000 0.338 392 M C -2.707 173.388 176.300 -0.342 0.000 1.150 392 M CA -1.830 53.251 55.300 -0.365 0.000 1.016 392 M CB 1.952 34.478 32.600 -0.123 0.000 1.672 392 M HN 0.185 nan 8.290 nan 0.000 0.448 393 P HA 0.240 nan 4.420 nan 0.000 0.284 393 P C -0.409 176.741 177.300 -0.249 0.000 1.253 393 P CA -0.472 62.463 63.100 -0.276 0.000 0.800 393 P CB 1.765 33.352 31.700 -0.188 0.000 0.961 394 L N 1.680 122.796 121.223 -0.178 0.000 2.408 394 L HA 0.186 4.526 4.340 -0.001 0.000 0.215 394 L C 1.161 177.941 176.870 -0.148 0.000 1.081 394 L CA 0.546 55.302 54.840 -0.141 0.000 0.840 394 L CB -0.184 41.842 42.059 -0.055 0.000 1.002 394 L HN 0.346 nan 8.230 nan 0.000 0.468 395 R N -0.141 120.237 120.500 -0.204 0.000 2.670 395 R HA 0.503 4.842 4.340 -0.001 0.000 0.289 395 R C -0.676 175.331 176.300 -0.488 0.000 0.965 395 R CA -0.718 55.243 56.100 -0.233 0.000 0.899 395 R CB 1.670 31.888 30.300 -0.136 0.000 1.173 395 R HN 0.066 nan 8.270 nan 0.000 0.456 396 C N -0.990 117.995 119.300 -0.525 0.000 2.604 396 C HA 0.386 4.846 4.460 -0.001 0.000 0.416 396 C C 1.759 176.547 174.990 -0.337 0.000 1.566 396 C CA -0.861 57.662 59.018 -0.824 0.000 1.812 396 C CB 1.164 28.491 27.740 -0.687 0.000 2.028 396 C HN 1.047 nan 8.230 nan 0.000 0.489 397 E N -0.686 119.426 120.200 -0.146 0.000 2.396 397 E HA -0.141 4.209 4.350 -0.001 0.000 0.200 397 E C 1.548 178.085 176.600 -0.106 0.000 1.023 397 E CA 1.444 57.816 56.400 -0.047 0.000 0.857 397 E CB -0.017 29.709 29.700 0.044 0.000 0.775 397 E HN 0.749 nan 8.360 nan 0.000 0.525 398 C N 0.452 119.641 119.300 -0.185 0.000 2.519 398 C HA 0.062 4.521 4.460 -0.001 0.000 0.281 398 C C 1.250 176.083 174.990 -0.262 0.000 1.331 398 C CA -0.175 58.678 59.018 -0.274 0.000 1.725 398 C CB -1.067 26.404 27.740 -0.448 0.000 2.079 398 C HN 0.370 nan 8.230 nan 0.000 0.496 399 N N 1.789 120.375 118.700 -0.189 0.000 2.906 399 N HA 0.126 4.866 4.740 -0.001 0.000 0.282 399 N C -0.205 175.292 175.510 -0.021 0.000 1.293 399 N CA 0.282 53.316 53.050 -0.025 0.000 1.059 399 N CB -0.124 38.387 38.487 0.040 0.000 1.388 399 N HN 0.430 nan 8.380 nan 0.000 0.533 407 F N -1.367 118.545 119.950 -0.063 0.000 2.629 407 F HA 0.732 5.258 4.527 -0.002 0.000 0.316 407 F C -1.128 174.619 175.800 -0.088 0.000 1.081 407 F CA -1.317 56.645 58.000 -0.062 0.000 0.954 407 F CB 0.723 39.691 39.000 -0.053 0.000 1.337 407 F HN 0.057 nan 8.300 nan 0.000 0.474 408 L N 2.089 123.361 121.223 0.082 0.000 2.436 408 L HA 0.677 5.017 4.340 -0.001 0.000 0.265 408 L C 0.833 177.667 176.870 -0.060 0.000 1.168 408 L CA 0.501 55.307 54.840 -0.055 0.000 0.815 408 L CB 0.601 42.655 42.059 -0.008 0.000 1.109 408 L HN 1.221 nan 8.230 nan 0.000 0.462 409 G N 1.788 110.368 108.800 -0.367 0.000 2.472 409 G HA2 -0.196 3.764 3.960 -0.001 0.000 0.205 409 G HA3 -0.196 3.764 3.960 -0.001 0.000 0.205 409 G C -0.650 173.864 174.900 -0.643 0.000 1.270 409 G CA -0.537 44.239 45.100 -0.539 0.000 0.974 409 G HN 0.698 nan 8.290 nan 0.000 0.542 410 R N 0.407 120.814 120.500 -0.156 0.000 2.543 410 R HA 0.410 4.750 4.340 -0.001 0.000 0.277 410 R C 1.402 177.727 176.300 0.042 0.000 1.074 410 R CA 0.056 56.173 56.100 0.028 0.000 1.076 410 R CB 0.441 30.817 30.300 0.126 0.000 0.993 410 R HN 0.491 nan 8.270 nan 0.000 0.459 411 Q N 2.736 122.531 119.800 -0.008 0.000 2.402 411 Q HA 0.142 4.482 4.340 -0.001 0.000 0.206 411 Q C -0.112 175.940 176.000 0.088 0.000 0.919 411 Q CA 0.514 56.303 55.803 -0.024 0.000 0.923 411 Q CB 0.442 29.125 28.738 -0.092 0.000 1.048 411 Q HN 0.399 nan 8.270 nan 0.000 0.515 412 L N 0.727 121.978 121.223 0.046 0.000 2.313 412 L HA 0.520 4.860 4.340 -0.001 0.000 0.268 412 L C -2.358 174.518 176.870 0.011 0.000 1.010 412 L CA -2.400 52.430 54.840 -0.016 0.000 0.814 412 L CB 0.863 42.858 42.059 -0.106 0.000 1.304 412 L HN -0.253 nan 8.230 nan 0.000 0.441 413 P HA 0.108 nan 4.420 nan 0.000 0.271 413 P C -0.509 176.876 177.300 0.141 0.000 1.216 413 P CA -0.277 62.849 63.100 0.044 0.000 0.771 413 P CB 0.575 32.271 31.700 -0.006 0.000 0.864 414 K N 4.029 124.523 120.400 0.157 0.000 2.451 414 K HA 0.091 4.411 4.320 -0.001 0.000 0.280 414 K C -0.217 176.495 176.600 0.187 0.000 1.020 414 K CA -0.122 56.257 56.287 0.153 0.000 1.008 414 K CB -0.123 32.474 32.500 0.162 0.000 0.917 414 K HN 0.434 nan 8.250 nan 0.000 0.478 415 L N 2.050 123.359 121.223 0.144 0.000 2.335 415 L HA 0.381 4.721 4.340 -0.001 0.000 0.268 415 L C -0.735 176.204 176.870 0.116 0.000 1.037 415 L CA -0.808 54.071 54.840 0.064 0.000 0.895 415 L CB 1.363 43.449 42.059 0.045 0.000 1.266 415 L HN 0.305 nan 8.230 nan 0.000 0.439 416 T N 3.168 117.799 114.554 0.129 0.000 2.743 416 T HA 0.380 4.730 4.350 -0.001 0.000 0.293 416 T C -2.442 172.420 174.700 0.271 0.000 0.945 416 T CA -1.100 61.144 62.100 0.240 0.000 1.030 416 T CB 1.112 70.180 68.868 0.334 0.000 0.912 416 T HN 0.392 nan 8.240 nan 0.000 0.483 417 P HA 0.331 nan 4.420 nan 0.000 0.276 417 P C -0.838 176.593 177.300 0.219 0.000 1.243 417 P CA -0.308 62.879 63.100 0.144 0.000 0.768 417 P CB 0.298 32.025 31.700 0.044 0.000 0.856 418 F N 1.947 121.775 119.950 -0.202 0.000 2.483 418 F HA 0.679 5.207 4.527 0.001 0.000 0.329 418 F C 0.645 176.354 175.800 -0.150 0.000 1.064 418 F CA -1.177 56.649 58.000 -0.290 0.000 0.986 418 F CB 1.099 39.697 39.000 -0.670 0.000 1.218 418 F HN 0.186 nan 8.300 nan 0.000 0.484 419 A N 2.519 125.358 122.820 0.032 0.000 2.324 419 A HA 0.762 5.082 4.320 -0.001 0.000 0.330 419 A C -1.141 176.558 177.584 0.193 0.000 1.165 419 A CA -0.655 51.431 52.037 0.082 0.000 0.813 419 A CB 0.699 19.710 19.000 0.017 0.000 1.197 419 A HN 0.741 nan 8.150 nan 0.000 0.484 420 L N 2.872 124.198 121.223 0.171 0.000 2.287 420 L HA 0.195 4.535 4.340 -0.001 0.000 0.280 420 L C 1.092 178.018 176.870 0.093 0.000 1.055 420 L CA -0.386 54.554 54.840 0.167 0.000 0.863 420 L CB 1.059 43.187 42.059 0.115 0.000 1.245 420 L HN 0.902 nan 8.230 nan 0.000 0.432 421 S N 1.684 117.440 115.700 0.093 0.000 2.348 421 S HA -0.158 4.311 4.470 -0.001 0.000 0.221 421 S C 1.719 176.337 174.600 0.030 0.000 1.033 421 S CA 1.852 60.084 58.200 0.053 0.000 1.010 421 S CB -0.187 63.045 63.200 0.053 0.000 0.891 421 S HN 0.861 nan 8.310 nan 0.000 0.442 422 N N 2.954 121.668 118.700 0.022 0.000 2.244 422 N HA 0.030 4.769 4.740 -0.001 0.000 0.183 422 N C 1.495 177.003 175.510 -0.004 0.000 1.016 422 N CA 1.284 54.336 53.050 0.004 0.000 0.866 422 N CB -0.878 37.605 38.487 -0.007 0.000 0.980 422 N HN 0.382 nan 8.380 nan 0.000 0.430 423 A N 0.956 123.775 122.820 -0.001 0.000 2.024 423 A HA -0.155 4.165 4.320 -0.001 0.000 0.220 423 A C 1.983 179.559 177.584 -0.013 0.000 1.164 423 A CA 1.335 53.365 52.037 -0.012 0.000 0.643 423 A CB -0.687 18.310 19.000 -0.005 0.000 0.806 423 A HN 0.466 nan 8.150 nan 0.000 0.451 424 E N 0.448 120.648 120.200 0.001 0.000 2.265 424 E HA -0.138 4.212 4.350 -0.001 0.000 0.196 424 E C 0.011 176.608 176.600 -0.005 0.000 0.996 424 E CA 1.056 57.457 56.400 0.001 0.000 0.832 424 E CB -0.104 29.602 29.700 0.010 0.000 0.756 424 E HN 0.880 nan 8.360 nan 0.000 0.491 425 D N 0.426 120.822 120.400 -0.008 0.000 3.008 425 D HA 0.122 4.761 4.640 -0.001 0.000 0.312 425 D C -0.238 176.053 176.300 -0.016 0.000 1.361 425 D CA -0.074 53.920 54.000 -0.009 0.000 0.858 425 D CB 0.139 40.936 40.800 -0.006 0.000 1.098 425 D HN 0.042 nan 8.370 nan 0.000 0.482 426 L N 0.110 121.319 121.223 -0.024 0.000 2.386 426 L HA 0.303 4.643 4.340 -0.001 0.000 0.271 426 L C 0.047 176.896 176.870 -0.035 0.000 0.993 426 L CA -0.993 53.828 54.840 -0.032 0.000 0.819 426 L CB 2.589 44.621 42.059 -0.044 0.000 1.294 426 L HN -0.089 nan 8.230 nan 0.000 0.414 427 D N 1.974 122.357 120.400 -0.028 0.000 2.346 427 D HA 0.114 4.754 4.640 -0.001 0.000 0.260 427 D C 0.911 177.190 176.300 -0.035 0.000 1.252 427 D CA 0.159 54.146 54.000 -0.021 0.000 0.895 427 D CB 1.904 42.696 40.800 -0.013 0.000 1.097 427 D HN 0.690 nan 8.370 nan 0.000 0.489 428 A N 4.260 127.062 122.820 -0.029 0.000 2.139 428 A HA -0.175 4.144 4.320 -0.001 0.000 0.221 428 A C 1.159 178.736 177.584 -0.011 0.000 1.159 428 A CA 1.058 53.066 52.037 -0.049 0.000 0.662 428 A CB 0.008 19.061 19.000 0.087 0.000 0.796 428 A HN 0.601 nan 8.150 nan 0.000 0.463 429 D N 0.307 120.710 120.400 0.005 0.000 2.690 429 D HA 0.292 4.931 4.640 -0.001 0.000 0.236 429 D C 0.370 176.666 176.300 -0.007 0.000 1.218 429 D CA -0.143 53.863 54.000 0.010 0.000 0.829 429 D CB -0.085 40.724 40.800 0.014 0.000 1.009 429 D HN 0.545 nan 8.370 nan 0.000 0.482 430 L N -2.248 118.960 121.223 -0.025 0.000 2.642 430 L HA 0.402 4.741 4.340 -0.001 0.000 0.229 430 L C 0.520 177.376 176.870 -0.024 0.000 1.179 430 L CA -0.763 54.060 54.840 -0.028 0.000 0.834 430 L CB -0.105 41.928 42.059 -0.042 0.000 1.515 430 L HN -0.161 nan 8.230 nan 0.000 0.512 431 I N 0.663 121.219 120.570 -0.024 0.000 3.156 431 I HA -0.224 3.946 4.170 -0.001 0.000 0.327 431 I C 1.300 177.405 176.117 -0.020 0.000 1.194 431 I CA 0.620 61.908 61.300 -0.021 0.000 1.473 431 I CB 0.123 38.110 38.000 -0.022 0.000 1.294 431 I HN 0.779 nan 8.210 nan 0.000 0.548 432 S N 2.215 117.906 115.700 -0.015 0.000 2.559 432 S HA -0.147 4.323 4.470 -0.001 0.000 0.250 432 S C 0.572 175.161 174.600 -0.018 0.000 0.977 432 S CA 0.560 58.752 58.200 -0.013 0.000 0.958 432 S CB -0.597 62.596 63.200 -0.011 0.000 0.751 432 S HN 0.620 nan 8.310 nan 0.000 0.534 433 D N 1.833 122.219 120.400 -0.024 0.000 2.359 433 D HA 0.116 4.756 4.640 -0.001 0.000 0.250 433 D C 0.800 177.083 176.300 -0.029 0.000 1.264 433 D CA 0.086 54.068 54.000 -0.030 0.000 0.911 433 D CB 0.463 41.246 40.800 -0.027 0.000 1.056 433 D HN 0.205 nan 8.370 nan 0.000 0.499 434 K N 1.030 121.412 120.400 -0.031 0.000 2.283 434 K HA -0.116 4.203 4.320 -0.001 0.000 0.202 434 K C 1.990 178.582 176.600 -0.014 0.000 1.048 434 K CA 0.924 57.202 56.287 -0.016 0.000 0.948 434 K CB 0.133 32.626 32.500 -0.011 0.000 0.742 434 K HN 0.367 nan 8.250 nan 0.000 0.458 435 S N 0.551 116.218 115.700 -0.054 0.000 2.383 435 S HA -0.096 4.374 4.470 -0.001 0.000 0.227 435 S C 2.108 176.778 174.600 0.117 0.000 1.026 435 S CA 0.984 59.159 58.200 -0.042 0.000 0.981 435 S CB -0.534 62.542 63.200 -0.206 0.000 0.818 435 S HN 0.014 nan 8.310 nan 0.000 0.472 436 V N 1.400 121.345 119.914 0.052 0.000 2.667 436 V HA 0.008 4.127 4.120 -0.001 0.000 0.252 436 V C 2.383 178.465 176.094 -0.019 0.000 1.065 436 V CA 1.126 63.447 62.300 0.035 0.000 1.083 436 V CB -0.801 31.021 31.823 -0.003 0.000 0.692 436 V HN 0.362 nan 8.190 nan 0.000 0.468 437 L N 0.555 121.750 121.223 -0.046 0.000 2.275 437 L HA -0.001 4.338 4.340 -0.001 0.000 0.215 437 L C 2.422 179.207 176.870 -0.142 0.000 1.119 437 L CA 1.864 56.604 54.840 -0.167 0.000 0.790 437 L CB -0.909 41.092 42.059 -0.097 0.000 0.919 437 L HN 0.264 nan 8.230 nan 0.000 0.443 438 A N -1.741 121.120 122.820 0.068 0.000 1.873 438 A HA -0.164 4.155 4.320 -0.001 0.000 0.215 438 A C 2.407 180.093 177.584 0.169 0.000 1.186 438 A CA 1.852 54.016 52.037 0.213 0.000 0.616 438 A CB -0.780 18.395 19.000 0.291 0.000 0.823 438 A HN 0.438 nan 8.150 nan 0.000 0.442 439 S N -0.192 115.568 115.700 0.101 0.000 2.368 439 S HA -0.137 4.333 4.470 -0.001 0.000 0.225 439 S C 1.871 176.469 174.600 -0.004 0.000 1.030 439 S CA 1.490 59.725 58.200 0.058 0.000 0.999 439 S CB -0.533 62.684 63.200 0.028 0.000 0.844 439 S HN 0.342 nan 8.310 nan 0.000 0.459 440 V N 1.659 121.516 119.914 -0.095 0.000 2.407 440 V HA -0.162 3.957 4.120 -0.001 0.000 0.248 440 V C 2.108 178.094 176.094 -0.181 0.000 1.055 440 V CA 1.614 63.816 62.300 -0.164 0.000 1.049 440 V CB -0.757 30.907 31.823 -0.264 0.000 0.662 440 V HN 0.527 nan 8.190 nan 0.000 0.455 441 H N -0.845 118.115 119.070 -0.183 0.000 2.529 441 H HA 0.115 4.670 4.556 -0.001 0.000 0.277 441 H C 0.363 175.255 175.328 -0.727 0.000 0.999 441 H CA 0.806 56.586 56.048 -0.447 0.000 1.256 441 H CB 0.060 29.479 29.762 -0.572 0.000 1.402 441 H HN 0.544 nan 8.280 nan 0.000 0.566 442 H N -0.150 118.993 119.070 0.122 0.000 2.596 442 H HA 0.145 4.700 4.556 -0.001 0.000 0.240 442 H C -2.529 172.825 175.328 0.043 0.000 1.406 442 H CA -1.689 54.404 56.048 0.074 0.000 1.504 442 H CB 1.078 30.883 29.762 0.071 0.000 1.688 442 H HN 0.123 nan 8.280 nan 0.000 0.546 443 P HA 0.223 nan 4.420 nan 0.000 0.235 443 P C -0.277 177.073 177.300 0.083 0.000 1.670 443 P CA 0.394 63.538 63.100 0.074 0.000 1.017 443 P CB -0.281 31.447 31.700 0.047 0.000 1.945 444 A N 2.214 125.085 122.820 0.085 0.000 2.594 444 A HA 0.683 5.002 4.320 -0.001 0.000 0.296 444 A C -1.557 176.044 177.584 0.029 0.000 1.061 444 A CA -0.636 51.442 52.037 0.067 0.000 0.689 444 A CB 1.101 20.121 19.000 0.034 0.000 1.280 444 A HN 0.209 nan 8.150 nan 0.000 0.406 445 L N 1.985 123.225 121.223 0.028 0.000 2.386 445 L HA 0.546 4.885 4.340 -0.001 0.000 0.271 445 L C -0.633 176.133 176.870 -0.174 0.000 0.993 445 L CA -0.626 54.175 54.840 -0.065 0.000 0.819 445 L CB 2.066 44.135 42.059 0.018 0.000 1.294 445 L HN 0.649 nan 8.230 nan 0.000 0.414 446 I N 3.244 123.620 120.570 -0.323 0.000 2.436 446 I HA 0.145 4.315 4.170 -0.001 0.000 0.289 446 I C -0.367 175.394 176.117 -0.593 0.000 1.083 446 I CA -0.242 60.763 61.300 -0.492 0.000 1.372 446 I CB 0.964 38.531 38.000 -0.723 0.000 1.408 446 I HN 0.210 nan 8.210 nan 0.000 0.516 447 V N 7.714 127.295 119.914 -0.555 0.000 2.384 447 V HA 0.345 4.465 4.120 -0.001 0.000 0.287 447 V C -0.259 175.583 176.094 -0.419 0.000 1.020 447 V CA -0.574 61.390 62.300 -0.561 0.000 0.850 447 V CB 1.157 32.422 31.823 -0.930 0.000 0.987 447 V HN 0.333 nan 8.190 nan 0.000 0.436 448 F N 3.569 123.504 119.950 -0.024 0.000 2.411 448 F HA 0.632 5.158 4.527 -0.001 0.000 0.350 448 F C 0.609 176.511 175.800 0.170 0.000 1.114 448 F CA -0.192 57.872 58.000 0.107 0.000 1.135 448 F CB 1.015 40.131 39.000 0.193 0.000 1.120 448 F HN 0.457 nan 8.300 nan 0.000 0.495 449 Q N 1.034 121.060 119.800 0.377 0.000 2.587 449 Q HA 0.406 4.746 4.340 -0.001 0.000 0.293 449 Q C -0.828 175.386 176.000 0.356 0.000 1.083 449 Q CA -1.170 54.848 55.803 0.359 0.000 0.792 449 Q CB 2.293 31.161 28.738 0.217 0.000 1.484 449 Q HN 0.803 nan 8.270 nan 0.000 0.446 450 C N 0.079 119.561 119.300 0.302 0.000 2.568 450 C HA -0.098 4.361 4.460 -0.001 0.000 0.401 450 C C 2.139 177.189 174.990 0.100 0.000 1.338 450 C CA -0.053 59.052 59.018 0.145 0.000 1.721 450 C CB -0.427 27.383 27.740 0.117 0.000 2.624 450 C HN 1.026 nan 8.230 nan 0.000 0.614 451 C N 3.345 122.668 119.300 0.037 0.000 2.375 451 C HA -0.136 4.324 4.460 -0.001 0.000 0.274 451 C C 1.202 176.274 174.990 0.136 0.000 1.190 451 C CA 1.295 60.370 59.018 0.094 0.000 1.775 451 C CB -1.218 26.617 27.740 0.158 0.000 2.067 451 C HN 0.901 nan 8.230 nan 0.000 0.463 452 N N 0.460 119.229 118.700 0.116 0.000 2.746 452 N HA 0.301 5.041 4.740 -0.001 0.000 0.250 452 N C -2.838 172.744 175.510 0.119 0.000 1.146 452 N CA -0.543 52.594 53.050 0.146 0.000 0.828 452 N CB 1.122 39.697 38.487 0.147 0.000 1.158 452 N HN 0.323 nan 8.380 nan 0.000 0.519 466 N N -0.478 118.168 118.700 -0.091 0.000 2.831 466 N HA 0.728 5.468 4.740 -0.001 0.000 0.276 466 N C -0.440 175.052 175.510 -0.031 0.000 1.416 466 N CA -0.301 52.715 53.050 -0.056 0.000 0.799 466 N CB 1.257 39.747 38.487 0.005 0.000 1.554 466 N HN 1.015 nan 8.380 nan 0.000 0.541 467 C N -3.478 115.832 119.300 0.015 0.000 3.314 467 C HA 0.551 5.011 4.460 -0.001 0.000 0.344 467 C C -0.352 174.697 174.990 0.099 0.000 1.461 467 C CA -0.729 58.318 59.018 0.049 0.000 1.249 467 C CB 0.538 28.308 27.740 0.049 0.000 1.632 467 C HN 0.756 nan 8.230 nan 0.000 0.452 468 D N -0.098 120.364 120.400 0.105 0.000 2.324 468 D HA 0.167 4.807 4.640 -0.001 0.000 0.235 468 D C 0.087 176.465 176.300 0.130 0.000 1.095 468 D CA 0.033 54.095 54.000 0.103 0.000 0.871 468 D CB -0.199 40.642 40.800 0.069 0.000 0.906 468 D HN 0.477 nan 8.370 nan 0.000 0.522 469 F N 2.397 122.367 119.950 0.034 0.000 2.569 469 F HA 0.004 4.530 4.527 -0.002 0.000 0.395 469 F C 0.499 176.335 175.800 0.061 0.000 1.028 469 F CA 0.474 58.499 58.000 0.042 0.000 1.158 469 F CB 0.127 39.144 39.000 0.029 0.000 1.023 469 F HN -0.296 nan 8.300 nan 0.000 0.547 470 K N 8.119 128.315 120.400 -0.340 0.000 2.535 470 K HA 0.647 4.967 4.320 -0.001 0.000 0.251 470 K C -1.919 174.499 176.600 -0.303 0.000 0.942 470 K CA -0.854 55.316 56.287 -0.194 0.000 0.798 470 K CB 1.734 34.196 32.500 -0.062 0.000 1.267 470 K HN 0.772 nan 8.250 nan 0.000 0.434 471 I N 2.398 122.868 120.570 -0.167 0.000 2.739 471 I HA 0.151 4.320 4.170 -0.001 0.000 0.287 471 I C -1.100 175.052 176.117 0.058 0.000 1.558 471 I CA -0.261 61.002 61.300 -0.063 0.000 1.050 471 I CB 2.023 39.962 38.000 -0.103 0.000 1.432 471 I HN 0.819 nan 8.210 nan 0.000 0.432 472 S N 5.522 121.232 115.700 0.018 0.000 2.617 472 S HA 0.608 5.078 4.470 -0.001 0.000 0.269 472 S C 1.217 175.865 174.600 0.081 0.000 1.292 472 S CA 0.070 58.250 58.200 -0.033 0.000 1.010 472 S CB 1.826 64.986 63.200 -0.067 0.000 0.944 472 S HN 0.932 nan 8.310 nan 0.000 0.536 473 A N 2.813 125.639 122.820 0.011 0.000 1.873 473 A HA -0.022 4.298 4.320 -0.001 0.000 0.218 473 A C 0.168 177.783 177.584 0.053 0.000 1.193 473 A CA 1.741 53.870 52.037 0.154 0.000 0.629 473 A CB -2.152 16.834 19.000 -0.024 0.000 0.826 473 A HN 0.831 nan 8.150 nan 0.000 0.447 474 P HA -0.136 nan 4.420 nan 0.000 0.217 474 P C 0.154 177.432 177.300 -0.037 0.000 1.150 474 P CA 1.607 64.496 63.100 -0.351 0.000 0.832 474 P CB -0.240 30.834 31.700 -1.043 0.000 0.787 475 D N -0.511 119.899 120.400 0.017 0.000 2.219 475 D HA -0.098 4.542 4.640 -0.001 0.000 0.205 475 D C 1.893 178.400 176.300 0.345 0.000 0.970 475 D CA 0.519 54.628 54.000 0.182 0.000 0.851 475 D CB -0.786 40.084 40.800 0.116 0.000 0.943 475 D HN 0.072 nan 8.370 nan 0.000 0.488 476 L N 0.215 121.588 121.223 0.249 0.000 2.072 476 L HA 0.006 4.346 4.340 -0.001 0.000 0.205 476 L C 1.861 178.842 176.870 0.186 0.000 1.079 476 L CA 1.195 56.182 54.840 0.245 0.000 0.752 476 L CB -0.691 41.511 42.059 0.239 0.000 0.906 476 L HN 0.022 nan 8.230 nan 0.000 0.436 477 L N 0.002 121.337 121.223 0.186 0.000 2.083 477 L HA -0.183 4.156 4.340 -0.001 0.000 0.209 477 L C 2.216 179.183 176.870 0.162 0.000 1.083 477 L CA 1.643 56.585 54.840 0.170 0.000 0.752 477 L CB -1.033 41.200 42.059 0.291 0.000 0.899 477 L HN 0.344 nan 8.230 nan 0.000 0.433 478 N N 0.020 118.868 118.700 0.245 0.000 2.166 478 N HA -0.110 4.630 4.740 -0.001 0.000 0.186 478 N C 1.838 177.466 175.510 0.196 0.000 1.019 478 N CA 1.408 54.612 53.050 0.256 0.000 0.856 478 N CB -0.361 38.322 38.487 0.328 0.000 0.993 478 N HN 0.506 nan 8.380 nan 0.000 0.426 479 A N 0.734 123.638 122.820 0.141 0.000 1.978 479 A HA -0.122 4.198 4.320 -0.001 0.000 0.220 479 A C 2.191 179.679 177.584 -0.159 0.000 1.170 479 A CA 0.998 52.948 52.037 -0.145 0.000 0.636 479 A CB -0.540 18.327 19.000 -0.221 0.000 0.810 479 A HN 0.253 nan 8.150 nan 0.000 0.448 480 L N -0.376 120.641 121.223 -0.342 0.000 2.023 480 L HA -0.036 4.304 4.340 -0.001 0.000 0.205 480 L C 2.403 179.173 176.870 -0.166 0.000 1.073 480 L CA 1.840 56.327 54.840 -0.589 0.000 0.745 480 L CB -0.707 40.915 42.059 -0.728 0.000 0.900 480 L HN 0.124 nan 8.230 nan 0.000 0.435 481 V N 0.015 119.904 119.914 -0.042 0.000 2.324 481 V HA -0.379 3.741 4.120 -0.001 0.000 0.250 481 V C 2.643 178.768 176.094 0.052 0.000 1.060 481 V CA 2.451 64.777 62.300 0.044 0.000 1.042 481 V CB -0.617 31.257 31.823 0.085 0.000 0.650 481 V HN 0.474 nan 8.190 nan 0.000 0.450 482 M N -1.015 118.629 119.600 0.073 0.000 2.175 482 M HA -0.128 4.352 4.480 -0.001 0.000 0.264 482 M C 2.187 178.472 176.300 -0.025 0.000 1.063 482 M CA 1.424 56.803 55.300 0.132 0.000 1.119 482 M CB -0.444 32.298 32.600 0.237 0.000 1.377 482 M HN 0.245 nan 8.290 nan 0.000 0.415 483 V N 0.298 120.176 119.914 -0.059 0.000 2.515 483 V HA -0.229 3.891 4.120 -0.001 0.000 0.250 483 V C 2.285 178.314 176.094 -0.110 0.000 1.058 483 V CA 1.642 63.879 62.300 -0.105 0.000 1.064 483 V CB -0.706 31.158 31.823 0.068 0.000 0.675 483 V HN 0.434 nan 8.190 nan 0.000 0.461 484 R N -0.079 120.376 120.500 -0.074 0.000 2.081 484 R HA -0.128 4.212 4.340 -0.001 0.000 0.235 484 R C 2.595 178.869 176.300 -0.043 0.000 1.131 484 R CA 1.717 57.739 56.100 -0.130 0.000 0.960 484 R CB -0.489 29.782 30.300 -0.049 0.000 0.856 484 R HN 0.485 nan 8.270 nan 0.000 0.436 485 S N 1.483 117.184 115.700 0.002 0.000 2.351 485 S HA -0.166 4.303 4.470 -0.001 0.000 0.220 485 S C 1.855 176.452 174.600 -0.005 0.000 1.035 485 S CA 1.242 59.488 58.200 0.077 0.000 1.031 485 S CB -0.425 62.919 63.200 0.240 0.000 0.928 485 S HN 0.187 nan 8.310 nan 0.000 0.433 486 L N 1.849 122.896 121.223 -0.294 0.000 2.021 486 L HA -0.143 4.196 4.340 -0.001 0.000 0.215 486 L C 2.038 178.778 176.870 -0.216 0.000 1.074 486 L CA 1.881 56.366 54.840 -0.592 0.000 0.760 486 L CB -0.971 40.388 42.059 -1.166 0.000 0.889 486 L HN 0.543 nan 8.230 nan 0.000 0.433 487 W N -0.004 121.131 121.300 -0.275 0.000 2.332 487 W HA -0.251 4.409 4.660 -0.000 0.000 0.321 487 W C 2.455 178.937 176.519 -0.061 0.000 1.219 487 W CA 2.097 59.358 57.345 -0.141 0.000 1.277 487 W CB -0.511 28.756 29.460 -0.321 0.000 1.161 487 W HN 0.274 nan 8.180 nan 0.000 0.476 488 S N 0.211 115.950 115.700 0.065 0.000 2.400 488 S HA -0.263 4.206 4.470 -0.001 0.000 0.232 488 S C 1.537 176.098 174.600 -0.066 0.000 1.025 488 S CA 1.756 59.965 58.200 0.014 0.000 0.993 488 S CB -0.500 62.735 63.200 0.059 0.000 0.808 488 S HN 0.402 nan 8.310 nan 0.000 0.478 489 E N 0.654 120.817 120.200 -0.062 0.000 2.204 489 E HA -0.121 4.229 4.350 -0.001 0.000 0.194 489 E C 1.099 177.586 176.600 -0.188 0.000 0.989 489 E CA 0.965 57.335 56.400 -0.051 0.000 0.824 489 E CB 0.058 29.800 29.700 0.069 0.000 0.756 489 E HN 0.484 nan 8.360 nan 0.000 0.477 490 N N -1.750 116.719 118.700 -0.386 0.000 2.397 490 N HA 0.096 4.835 4.740 -0.001 0.000 0.190 490 N C 0.162 175.018 175.510 -1.090 0.000 1.099 490 N CA 0.304 52.905 53.050 -0.750 0.000 0.876 490 N CB 0.479 38.359 38.487 -1.012 0.000 1.143 490 N HN 0.052 nan 8.380 nan 0.000 0.468 491 F N -0.730 118.889 119.950 -0.552 0.000 2.746 491 F HA 0.379 4.906 4.527 -0.001 0.000 0.320 491 F C 1.113 176.752 175.800 -0.269 0.000 1.097 491 F CA -0.108 57.571 58.000 -0.534 0.000 1.195 491 F CB 0.207 38.588 39.000 -1.031 0.000 1.056 491 F HN -0.207 nan 8.300 nan 0.000 0.562 492 T N -1.213 113.297 114.554 -0.073 0.000 13.302 492 T HA -0.262 4.087 4.350 -0.001 0.000 0.419 492 T C 0.383 175.144 174.700 0.101 0.000 1.442 492 T CA 1.799 63.909 62.100 0.016 0.000 2.360 492 T CB -0.840 68.040 68.868 0.020 0.000 2.805 492 T HN 0.142 nan 8.240 nan 0.000 0.605 493 E N 2.285 122.578 120.200 0.155 0.000 2.290 493 E HA 0.427 4.777 4.350 -0.001 0.000 0.277 493 E C -0.231 176.573 176.600 0.339 0.000 1.035 493 E CA -0.047 56.477 56.400 0.207 0.000 0.873 493 E CB 0.633 30.451 29.700 0.197 0.000 1.029 493 E HN 0.520 nan 8.360 nan 0.000 0.419 494 L N 6.475 127.841 121.223 0.238 0.000 2.278 494 L HA 0.212 4.552 4.340 -0.001 0.000 0.287 494 L C -1.600 175.331 176.870 0.102 0.000 1.072 494 L CA -1.608 53.306 54.840 0.123 0.000 0.819 494 L CB 0.767 42.809 42.059 -0.027 0.000 1.176 494 L HN 0.242 nan 8.230 nan 0.000 0.435 495 P HA 0.008 nan 4.420 nan 0.000 0.271 495 P C -0.707 176.659 177.300 0.110 0.000 1.244 495 P CA -0.607 62.581 63.100 0.147 0.000 0.793 495 P CB 0.617 32.436 31.700 0.198 0.000 0.984 496 R N 1.713 122.260 120.500 0.077 0.000 2.370 496 R HA 0.291 4.631 4.340 -0.001 0.000 0.309 496 R C -0.256 176.049 176.300 0.009 0.000 1.059 496 R CA -0.058 56.069 56.100 0.046 0.000 0.981 496 R CB -0.030 30.284 30.300 0.022 0.000 0.972 496 R HN 0.436 nan 8.270 nan 0.000 0.437 497 M N 6.588 126.179 119.600 -0.015 0.000 2.067 497 M HA 0.219 4.698 4.480 -0.001 0.000 0.286 497 M C -1.929 174.303 176.300 -0.113 0.000 0.922 497 M CA -0.695 54.521 55.300 -0.140 0.000 0.937 497 M CB 1.650 33.994 32.600 -0.427 0.000 1.550 497 M HN 0.311 nan 8.290 nan 0.000 0.433 498 V N 5.131 124.993 119.914 -0.087 0.000 2.439 498 V HA 0.463 4.583 4.120 -0.001 0.000 0.282 498 V C -0.207 175.854 176.094 -0.054 0.000 1.039 498 V CA -0.789 61.476 62.300 -0.059 0.000 0.913 498 V CB 1.616 33.416 31.823 -0.040 0.000 0.983 498 V HN 0.634 nan 8.190 nan 0.000 0.460 499 V N 7.711 127.609 119.914 -0.028 0.000 2.370 499 V HA 0.552 4.672 4.120 -0.001 0.000 0.279 499 V C -2.159 173.954 176.094 0.032 0.000 1.029 499 V CA -2.156 60.148 62.300 0.007 0.000 0.870 499 V CB 1.609 33.463 31.823 0.051 0.000 0.984 499 V HN 0.863 nan 8.190 nan 0.000 0.451 500 P HA 0.038 nan 4.420 nan 0.000 0.266 500 P C -0.731 176.647 177.300 0.131 0.000 1.186 500 P CA 0.365 63.504 63.100 0.065 0.000 0.767 500 P CB 0.345 32.079 31.700 0.056 0.000 0.820 501 E N 2.024 122.310 120.200 0.144 0.000 2.200 501 E HA 0.203 4.553 4.350 -0.001 0.000 0.283 501 E C -0.864 175.884 176.600 0.245 0.000 1.015 501 E CA -0.811 55.730 56.400 0.235 0.000 0.819 501 E CB 0.231 30.064 29.700 0.221 0.000 1.081 501 E HN 0.247 nan 8.360 nan 0.000 0.397 502 F N 4.551 124.613 119.950 0.188 0.000 2.578 502 F HA 0.137 4.664 4.527 -0.001 0.000 0.381 502 F C -0.384 175.521 175.800 0.175 0.000 1.069 502 F CA 0.470 58.565 58.000 0.158 0.000 1.231 502 F CB 0.321 39.420 39.000 0.164 0.000 1.086 502 F HN 0.288 nan 8.300 nan 0.000 0.564 503 K N 7.602 127.664 120.400 -0.564 0.000 2.463 503 K HA 0.060 4.379 4.320 -0.001 0.000 0.255 503 K C -0.851 175.370 176.600 -0.631 0.000 0.942 503 K CA -0.808 55.256 56.287 -0.372 0.000 0.814 503 K CB 1.364 33.773 32.500 -0.151 0.000 1.122 503 K HN 0.728 nan 8.250 nan 0.000 0.425 504 W N 3.423 124.417 121.300 -0.510 0.000 2.193 504 W HA 0.064 4.723 4.660 -0.001 0.000 0.338 504 W C -0.453 175.961 176.519 -0.175 0.000 1.310 504 W CA 0.898 58.057 57.345 -0.310 0.000 1.243 504 W CB 0.882 30.279 29.460 -0.104 0.000 1.165 504 W HN 0.677 nan 8.180 nan 0.000 0.566 505 S N 1.454 116.324 115.700 -1.384 0.000 2.565 505 S HA 0.195 4.665 4.470 -0.001 0.000 0.269 505 S C 0.571 174.412 174.600 -1.264 0.000 1.153 505 S CA -0.112 57.474 58.200 -1.023 0.000 0.835 505 S CB 1.378 64.176 63.200 -0.671 0.000 1.122 505 S HN 0.573 nan 8.310 nan 0.000 0.462 506 T N -0.682 113.507 114.554 -0.608 0.000 2.869 506 T HA -0.204 4.145 4.350 -0.001 0.000 0.270 506 T C 1.486 175.945 174.700 -0.402 0.000 1.082 506 T CA 1.522 63.419 62.100 -0.339 0.000 1.123 506 T CB -0.886 67.903 68.868 -0.133 0.000 0.856 506 T HN 0.902 nan 8.240 nan 0.000 0.499 507 K N 0.424 120.485 120.400 -0.565 0.000 2.362 507 K HA -0.121 4.199 4.320 -0.001 0.000 0.200 507 K C 1.679 177.974 176.600 -0.507 0.000 1.046 507 K CA 1.204 57.184 56.287 -0.512 0.000 0.952 507 K CB -0.331 31.837 32.500 -0.553 0.000 0.753 507 K HN 0.419 nan 8.250 nan 0.000 0.466 508 H N 0.955 119.727 119.070 -0.496 0.000 2.563 508 H HA 0.151 4.706 4.556 -0.001 0.000 0.264 508 H C 0.207 175.475 175.328 -0.101 0.000 0.957 508 H CA -0.034 55.800 56.048 -0.357 0.000 1.173 508 H CB 0.018 29.481 29.762 -0.499 0.000 1.420 508 H HN 0.319 nan 8.280 nan 0.000 0.551 509 Q N 0.528 120.358 119.800 0.049 0.000 2.394 509 Q HA -0.126 4.213 4.340 -0.001 0.000 0.303 509 Q C -0.409 175.696 176.000 0.174 0.000 1.117 509 Q CA 0.330 56.304 55.803 0.285 0.000 0.966 509 Q CB 0.427 29.310 28.738 0.242 0.000 1.275 509 Q HN 0.316 nan 8.270 nan 0.000 0.429 510 Y N 2.556 122.921 120.300 0.108 0.000 2.697 510 Y HA -0.040 4.509 4.550 -0.002 0.000 0.349 510 Y C -0.079 175.835 175.900 0.023 0.000 1.120 510 Y CA 0.337 58.452 58.100 0.026 0.000 1.468 510 Y CB 0.149 38.616 38.460 0.012 0.000 1.182 510 Y HN 0.354 nan 8.280 nan 0.000 0.525 511 R N 5.654 125.957 120.500 -0.329 0.000 2.242 511 R HA 0.059 4.399 4.340 -0.001 0.000 0.334 511 R C 0.306 176.474 176.300 -0.220 0.000 1.071 511 R CA 0.042 56.004 56.100 -0.229 0.000 0.922 511 R CB 0.456 30.602 30.300 -0.256 0.000 1.023 511 R HN 0.831 nan 8.270 nan 0.000 0.458 512 N N 0.726 119.404 118.700 -0.038 0.000 2.278 512 N HA -0.062 4.677 4.740 -0.001 0.000 0.181 512 N C 0.334 175.850 175.510 0.011 0.000 1.023 512 N CA 0.454 53.524 53.050 0.034 0.000 0.862 512 N CB 0.373 38.932 38.487 0.121 0.000 1.003 512 N HN 0.338 nan 8.380 nan 0.000 0.431 513 V N -0.159 119.756 119.914 0.002 0.000 2.612 513 V HA 0.592 4.711 4.120 -0.001 0.000 0.301 513 V C 0.397 176.480 176.094 -0.019 0.000 1.046 513 V CA -1.158 61.142 62.300 -0.000 0.000 0.946 513 V CB 1.538 33.365 31.823 0.007 0.000 1.003 513 V HN 0.183 nan 8.190 nan 0.000 0.459 514 S N 4.404 120.098 115.700 -0.011 0.000 2.661 514 S HA 0.744 5.214 4.470 -0.001 0.000 0.265 514 S C -0.344 174.247 174.600 -0.015 0.000 1.225 514 S CA -0.842 57.349 58.200 -0.015 0.000 0.986 514 S CB 0.777 63.978 63.200 0.001 0.000 1.008 514 S HN 0.764 nan 8.310 nan 0.000 0.565 515 L N 0.749 121.962 121.223 -0.016 0.000 2.385 515 L HA 0.474 4.814 4.340 -0.001 0.000 0.273 515 L C -2.628 174.239 176.870 -0.005 0.000 0.990 515 L CA -2.115 52.716 54.840 -0.015 0.000 0.821 515 L CB 1.610 43.652 42.059 -0.027 0.000 1.279 515 L HN 0.506 nan 8.230 nan 0.000 0.412 516 P HA 0.154 nan 4.420 nan 0.000 0.267 516 P C -0.819 176.485 177.300 0.006 0.000 1.209 516 P CA -0.121 62.983 63.100 0.007 0.000 0.763 516 P CB 0.778 32.484 31.700 0.010 0.000 0.816 517 V N 2.707 122.628 119.914 0.012 0.000 2.581 517 V HA 0.627 4.747 4.120 -0.001 0.000 0.303 517 V C 0.308 176.414 176.094 0.021 0.000 1.041 517 V CA -0.931 61.374 62.300 0.009 0.000 0.907 517 V CB 1.770 33.597 31.823 0.005 0.000 0.994 517 V HN 0.670 nan 8.190 nan 0.000 0.442 518 A N 2.773 125.602 122.820 0.016 0.000 2.331 518 A HA 0.473 4.792 4.320 -0.001 0.000 0.283 518 A C -0.201 177.414 177.584 0.052 0.000 1.142 518 A CA -0.283 51.774 52.037 0.035 0.000 0.812 518 A CB 0.123 19.132 19.000 0.016 0.000 1.074 518 A HN 0.919 nan 8.150 nan 0.000 0.497 519 H N 2.677 121.737 119.070 -0.016 0.000 2.668 519 H HA 0.310 4.866 4.556 -0.001 0.000 0.303 519 H C -0.007 175.307 175.328 -0.024 0.000 1.074 519 H CA -0.024 56.015 56.048 -0.016 0.000 1.406 519 H CB 0.720 30.474 29.762 -0.013 0.000 1.442 519 H HN 0.587 nan 8.280 nan 0.000 0.482 520 S N 3.926 119.613 115.700 -0.022 0.000 2.558 520 S HA -0.054 4.415 4.470 -0.001 0.000 0.291 520 S C 0.102 174.813 174.600 0.184 0.000 1.306 520 S CA 0.329 58.553 58.200 0.040 0.000 1.056 520 S CB 0.167 63.333 63.200 -0.057 0.000 0.836 520 S HN 0.676 nan 8.310 nan 0.000 0.504 521 D N 0.507 120.952 120.400 0.077 0.000 2.787 521 D HA 0.483 5.123 4.640 -0.001 0.000 0.246 521 D C -0.596 175.705 176.300 0.002 0.000 1.150 521 D CA -0.619 53.406 54.000 0.042 0.000 0.864 521 D CB 1.375 42.170 40.800 -0.008 0.000 1.481 521 D HN 0.441 nan 8.370 nan 0.000 0.509 522 A N 4.584 127.403 122.820 -0.001 0.000 3.135 522 A HA 0.377 4.697 4.320 -0.001 0.000 0.253 522 A C 0.294 177.860 177.584 -0.030 0.000 1.638 522 A CA -0.164 51.865 52.037 -0.014 0.000 1.295 522 A CB -0.405 18.591 19.000 -0.007 0.000 1.106 522 A HN 0.406 nan 8.150 nan 0.000 0.648 523 R N -0.565 119.908 120.500 -0.045 0.000 2.673 523 R HA 0.297 4.637 4.340 -0.001 0.000 0.281 523 R C 0.579 176.836 176.300 -0.072 0.000 0.991 523 R CA -0.578 55.483 56.100 -0.064 0.000 0.896 523 R CB 1.429 31.675 30.300 -0.090 0.000 1.201 523 R HN 0.592 nan 8.270 nan 0.000 0.457 524 Q N 1.301 121.060 119.800 -0.069 0.000 2.123 524 Q HA 0.015 4.355 4.340 -0.001 0.000 0.196 524 Q C -0.461 175.486 176.000 -0.090 0.000 0.958 524 Q CA 1.241 57.006 55.803 -0.065 0.000 0.841 524 Q CB 0.335 29.045 28.738 -0.048 0.000 0.915 524 Q HN 0.513 nan 8.270 nan 0.000 0.455 525 N N 0.369 118.999 118.700 -0.116 0.000 2.443 525 N HA 0.165 4.905 4.740 -0.001 0.000 0.295 525 N C -2.254 173.093 175.510 -0.272 0.000 1.076 525 N CA -1.507 51.444 53.050 -0.165 0.000 0.919 525 N CB 1.704 40.102 38.487 -0.148 0.000 1.176 525 N HN -0.026 nan 8.380 nan 0.000 0.487 526 P HA -0.012 nan 4.420 nan 0.000 0.214 526 P C -0.721 176.058 177.300 -0.869 0.000 1.162 526 P CA 1.234 63.872 63.100 -0.771 0.000 0.874 526 P CB 0.284 31.260 31.700 -1.206 0.000 0.784 527 F N -1.113 118.679 119.950 -0.263 0.000 2.575 527 F HA 0.438 4.964 4.527 -0.001 0.000 0.330 527 F C 0.333 175.742 175.800 -0.652 0.000 1.056 527 F CA -1.237 56.526 58.000 -0.396 0.000 0.964 527 F CB 0.535 39.310 39.000 -0.375 0.000 1.258 527 F HN -0.350 nan 8.300 nan 0.000 0.484 528 D N 1.557 121.774 120.400 -0.305 0.000 2.278 528 D HA 0.585 5.225 4.640 -0.001 0.000 0.245 528 D C -0.770 175.399 176.300 -0.219 0.000 1.052 528 D CA 0.206 54.029 54.000 -0.296 0.000 0.834 528 D CB 1.875 42.618 40.800 -0.095 0.000 1.194 528 D HN 0.343 nan 8.370 nan 0.000 0.481 529 F N 0.000 119.990 119.950 0.066 0.000 2.286 529 F HA 0.000 4.527 4.527 -0.001 0.000 0.279 529 F CA 0.000 58.026 58.000 0.042 0.000 1.383 529 F CB 0.000 39.023 39.000 0.038 0.000 1.145 529 F HN 0.000 nan 8.300 nan 0.000 0.574