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 1anv_1_A DATA FIRST_RESID 179 DATA SEQUENCE SAWEKGMEAA RALMDKYHVD NDLKANFKLL PDQVEALAAV CKTWLNEEHR DATA SEQUENCE GLQLTFTSNK TFVTMMGRFL QAYLQSFAEV TYKHHEPTGC ALWLHRCAEI DATA SEQUENCE EGELKCLHGS IMINKEHVIE XXXXXXXXXX XXXXXXXXXX XXXXXXXXNV DATA SEQUENCE VQISNTDARC CVHDAACPAN QFSGKSCGMF FSEGAKAQVA FKQIKAFMQA DATA SEQUENCE LYPNAQTGHG HLLMPLRCEC NSKPGHAPFL GRQLPKLTPF ALSNAEDLDA DATA SEQUENCE DLISDKSVLA SVHHPALIVF QCCNPXXXXX XXXXGGPNCD FKISAPDLLN DATA SEQUENCE ALVMVRSLWS ENFTELPRMV VPEFKWSTKH QYRNVSLPVA HSDARQNPFD DATA SEQUENCE F 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 179 S HA 0.000 nan 4.470 nan 0.000 0.327 179 S C 0.000 174.672 174.600 0.120 0.000 1.055 179 S CA 0.000 58.268 58.200 0.113 0.000 1.107 179 S CB 0.000 63.305 63.200 0.175 0.000 0.593 180 A N 1.719 124.601 122.820 0.103 0.000 1.902 180 A HA 0.067 4.386 4.320 -0.001 0.000 0.217 180 A C 1.728 179.399 177.584 0.144 0.000 1.181 180 A CA 1.692 53.774 52.037 0.075 0.000 0.623 180 A CB -1.497 17.526 19.000 0.039 0.000 0.818 180 A HN 1.273 nan 8.150 nan 0.000 0.443 181 W N 1.149 122.463 121.300 0.022 0.000 2.304 181 W HA -0.264 4.396 4.660 -0.001 0.000 0.315 181 W C 2.018 178.590 176.519 0.087 0.000 1.233 181 W CA 2.348 59.727 57.345 0.057 0.000 1.261 181 W CB -0.179 29.308 29.460 0.043 0.000 1.150 181 W HN 0.513 nan 8.180 nan 0.000 0.494 182 E N -0.233 120.124 120.200 0.262 0.000 2.077 182 E HA -0.275 4.075 4.350 -0.001 0.000 0.193 182 E C 2.153 178.750 176.600 -0.006 0.000 0.989 182 E CA 1.439 57.884 56.400 0.074 0.000 0.800 182 E CB -0.464 29.350 29.700 0.190 0.000 0.746 182 E HN 0.267 nan 8.360 nan 0.000 0.452 183 K N 0.519 120.949 120.400 0.050 0.000 2.063 183 K HA -0.150 4.169 4.320 -0.001 0.000 0.208 183 K C 2.173 178.864 176.600 0.151 0.000 1.048 183 K CA 1.448 57.781 56.287 0.078 0.000 0.928 183 K CB -0.239 32.260 32.500 -0.002 0.000 0.713 183 K HN 0.169 nan 8.250 nan 0.000 0.442 184 G N 1.010 109.852 108.800 0.070 0.000 2.404 184 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.215 184 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.215 184 G C 1.432 176.351 174.900 0.030 0.000 1.174 184 G CA 0.470 45.639 45.100 0.115 0.000 0.780 184 G HN 0.145 nan 8.290 nan 0.000 0.537 185 M N 0.453 119.913 119.600 -0.233 0.000 2.149 185 M HA -0.041 4.438 4.480 -0.001 0.000 0.261 185 M C 2.332 178.606 176.300 -0.044 0.000 1.064 185 M CA 1.101 56.245 55.300 -0.260 0.000 1.102 185 M CB -0.884 31.317 32.600 -0.665 0.000 1.369 185 M HN 0.154 nan 8.290 nan 0.000 0.408 186 E N 0.306 120.515 120.200 0.015 0.000 2.017 186 E HA -0.063 4.287 4.350 -0.001 0.000 0.193 186 E C 2.113 178.787 176.600 0.124 0.000 0.997 186 E CA 1.788 58.234 56.400 0.076 0.000 0.804 186 E CB -0.544 29.225 29.700 0.115 0.000 0.757 186 E HN 0.445 nan 8.360 nan 0.000 0.448 187 A N 1.051 124.015 122.820 0.240 0.000 1.841 187 A HA -0.183 4.137 4.320 -0.001 0.000 0.216 187 A C 2.437 180.144 177.584 0.205 0.000 1.199 187 A CA 2.770 54.994 52.037 0.312 0.000 0.621 187 A CB -1.278 17.913 19.000 0.319 0.000 0.835 187 A HN 0.305 nan 8.150 nan 0.000 0.445 188 A N -0.709 122.212 122.820 0.168 0.000 1.971 188 A HA -0.285 4.035 4.320 -0.001 0.000 0.222 188 A C 2.235 179.803 177.584 -0.026 0.000 1.182 188 A CA 2.350 54.428 52.037 0.069 0.000 0.649 188 A CB -0.502 18.574 19.000 0.126 0.000 0.818 188 A HN 0.542 nan 8.150 nan 0.000 0.458 189 R N -0.840 119.664 120.500 0.006 0.000 2.092 189 R HA 0.021 4.360 4.340 -0.001 0.000 0.231 189 R C 2.437 178.713 176.300 -0.039 0.000 1.119 189 R CA 1.308 57.395 56.100 -0.023 0.000 0.970 189 R CB -0.444 29.855 30.300 -0.001 0.000 0.864 189 R HN 0.526 nan 8.270 nan 0.000 0.440 190 A N 0.736 123.537 122.820 -0.032 0.000 1.835 190 A HA -0.171 4.149 4.320 -0.001 0.000 0.215 190 A C 2.094 179.635 177.584 -0.071 0.000 1.199 190 A CA 1.361 53.344 52.037 -0.090 0.000 0.615 190 A CB -0.860 18.044 19.000 -0.160 0.000 0.838 190 A HN 0.269 nan 8.150 nan 0.000 0.444 191 L N -1.189 120.032 121.223 -0.002 0.000 2.021 191 L HA -0.318 4.022 4.340 -0.001 0.000 0.215 191 L C 2.955 179.912 176.870 0.144 0.000 1.074 191 L CA 2.076 56.995 54.840 0.131 0.000 0.760 191 L CB -0.519 41.608 42.059 0.113 0.000 0.889 191 L HN 0.465 nan 8.230 nan 0.000 0.433 192 M N -0.821 118.783 119.600 0.006 0.000 2.086 192 M HA -0.221 4.258 4.480 -0.001 0.000 0.261 192 M C 1.867 178.134 176.300 -0.056 0.000 1.067 192 M CA 1.700 56.982 55.300 -0.031 0.000 1.116 192 M CB -0.448 32.082 32.600 -0.116 0.000 1.348 192 M HN 0.275 nan 8.290 nan 0.000 0.407 193 D N 0.017 120.353 120.400 -0.106 0.000 2.149 193 D HA -0.148 4.491 4.640 -0.001 0.000 0.201 193 D C 1.809 177.874 176.300 -0.391 0.000 0.972 193 D CA 1.132 55.017 54.000 -0.193 0.000 0.835 193 D CB -0.362 40.348 40.800 -0.151 0.000 0.966 193 D HN 0.389 nan 8.370 nan 0.000 0.476 194 K N 0.281 120.485 120.400 -0.327 0.000 2.147 194 K HA -0.160 4.160 4.320 -0.001 0.000 0.205 194 K C 0.796 177.006 176.600 -0.650 0.000 1.049 194 K CA 1.048 57.029 56.287 -0.510 0.000 0.936 194 K CB -0.051 32.156 32.500 -0.488 0.000 0.722 194 K HN 0.132 nan 8.250 nan 0.000 0.446 195 Y N 0.682 120.883 120.300 -0.166 0.000 2.708 195 Y HA 0.188 4.738 4.550 -0.001 0.000 0.287 195 Y C -0.818 175.139 175.900 0.096 0.000 1.145 195 Y CA -0.698 57.423 58.100 0.035 0.000 1.249 195 Y CB -0.311 38.200 38.460 0.084 0.000 1.152 195 Y HN 0.141 nan 8.280 nan 0.000 0.532 196 H N -1.165 117.949 119.070 0.074 0.000 2.252 196 H HA -0.157 4.398 4.556 -0.001 0.000 0.314 196 H C -0.137 175.229 175.328 0.063 0.000 0.918 196 H CA 0.077 56.154 56.048 0.049 0.000 1.042 196 H CB -1.535 28.245 29.762 0.030 0.000 1.604 196 H HN 0.090 nan 8.280 nan 0.000 0.331 197 V N 1.884 121.863 119.914 0.107 0.000 2.785 197 V HA 0.033 4.152 4.120 -0.001 0.000 0.300 197 V C 0.834 176.967 176.094 0.064 0.000 1.062 197 V CA -0.706 61.640 62.300 0.077 0.000 1.029 197 V CB 1.163 32.999 31.823 0.021 0.000 1.024 197 V HN 0.623 nan 8.190 nan 0.000 0.477 198 D N 3.499 123.934 120.400 0.058 0.000 2.586 198 D HA -0.077 4.563 4.640 -0.001 0.000 0.234 198 D C 0.955 177.283 176.300 0.046 0.000 1.132 198 D CA 0.529 54.560 54.000 0.053 0.000 0.860 198 D CB 0.328 41.157 40.800 0.048 0.000 1.159 198 D HN 0.559 nan 8.370 nan 0.000 0.490 199 N N 1.834 120.563 118.700 0.048 0.000 2.192 199 N HA -0.195 4.545 4.740 -0.001 0.000 0.188 199 N C 0.836 176.376 175.510 0.050 0.000 1.013 199 N CA 1.247 54.324 53.050 0.045 0.000 0.863 199 N CB 0.063 38.576 38.487 0.043 0.000 0.990 199 N HN 0.467 nan 8.380 nan 0.000 0.430 200 D N 0.308 120.739 120.400 0.051 0.000 2.078 200 D HA -0.110 4.530 4.640 -0.001 0.000 0.193 200 D C 1.678 178.022 176.300 0.073 0.000 0.990 200 D CA 0.702 54.737 54.000 0.057 0.000 0.827 200 D CB -0.193 40.637 40.800 0.050 0.000 0.975 200 D HN 0.005 nan 8.370 nan 0.000 0.451 201 L N 1.272 122.536 121.223 0.069 0.000 1.978 201 L HA -0.239 4.101 4.340 -0.001 0.000 0.218 201 L C 2.057 178.994 176.870 0.110 0.000 1.075 201 L CA 1.738 56.630 54.840 0.087 0.000 0.767 201 L CB -0.844 41.244 42.059 0.048 0.000 0.890 201 L HN 0.037 nan 8.230 nan 0.000 0.434 202 K N -0.878 119.557 120.400 0.058 0.000 2.000 202 K HA -0.268 4.051 4.320 -0.001 0.000 0.218 202 K C 2.056 178.733 176.600 0.129 0.000 1.053 202 K CA 1.779 58.098 56.287 0.053 0.000 0.946 202 K CB -0.648 31.867 32.500 0.025 0.000 0.723 202 K HN 0.364 nan 8.250 nan 0.000 0.446 203 A N 2.214 125.096 122.820 0.104 0.000 1.869 203 A HA -0.217 4.102 4.320 -0.001 0.000 0.218 203 A C 1.207 178.876 177.584 0.142 0.000 1.203 203 A CA 2.084 54.186 52.037 0.109 0.000 0.638 203 A CB -0.765 18.283 19.000 0.081 0.000 0.831 203 A HN 0.367 nan 8.150 nan 0.000 0.450 204 N N -0.968 117.818 118.700 0.143 0.000 3.091 204 N HA 0.382 5.122 4.740 -0.001 0.000 0.301 204 N C -0.997 174.636 175.510 0.205 0.000 1.325 204 N CA 0.141 53.276 53.050 0.142 0.000 1.143 204 N CB -0.238 38.310 38.487 0.101 0.000 1.450 204 N HN 0.419 nan 8.380 nan 0.000 0.542 205 F N 0.549 120.543 119.950 0.073 0.000 2.536 205 F HA 0.489 5.015 4.527 -0.001 0.000 0.322 205 F C -0.668 175.201 175.800 0.115 0.000 1.144 205 F CA -0.797 57.246 58.000 0.071 0.000 0.924 205 F CB 1.107 40.132 39.000 0.042 0.000 1.181 205 F HN -0.216 nan 8.300 nan 0.000 0.438 206 K N 5.328 125.429 120.400 -0.499 0.000 2.349 206 K HA 0.464 4.783 4.320 -0.001 0.000 0.243 206 K C -0.589 175.638 176.600 -0.620 0.000 1.058 206 K CA -0.771 55.420 56.287 -0.160 0.000 0.871 206 K CB 1.729 34.355 32.500 0.211 0.000 1.337 206 K HN 0.696 nan 8.250 nan 0.000 0.469 207 L N 2.316 123.497 121.223 -0.070 0.000 2.939 207 L HA 0.093 4.433 4.340 -0.001 0.000 0.239 207 L C -0.320 176.456 176.870 -0.158 0.000 1.325 207 L CA -0.418 54.337 54.840 -0.142 0.000 1.170 207 L CB -0.376 41.765 42.059 0.137 0.000 1.538 207 L HN 0.102 nan 8.230 nan 0.000 0.452 208 L N 1.436 122.464 121.223 -0.325 0.000 2.410 208 L HA 0.123 4.462 4.340 -0.001 0.000 0.273 208 L C -0.944 175.655 176.870 -0.453 0.000 1.152 208 L CA -1.713 52.889 54.840 -0.398 0.000 0.855 208 L CB 0.139 42.032 42.059 -0.278 0.000 1.129 208 L HN -0.029 nan 8.230 nan 0.000 0.463 209 P HA -0.197 nan 4.420 nan 0.000 0.216 209 P C 0.861 177.972 177.300 -0.314 0.000 1.154 209 P CA 1.415 64.198 63.100 -0.527 0.000 0.865 209 P CB 0.068 31.308 31.700 -0.767 0.000 0.789 210 D N -0.761 119.459 120.400 -0.300 0.000 2.363 210 D HA -0.128 4.512 4.640 -0.001 0.000 0.220 210 D C 0.434 176.676 176.300 -0.097 0.000 0.994 210 D CA 0.354 54.251 54.000 -0.172 0.000 0.890 210 D CB -0.649 40.062 40.800 -0.148 0.000 0.906 210 D HN 0.277 nan 8.370 nan 0.000 0.530 211 Q N 1.060 120.796 119.800 -0.107 0.000 2.664 211 Q HA 0.206 4.545 4.340 -0.001 0.000 0.223 211 Q C 0.642 176.726 176.000 0.141 0.000 1.298 211 Q CA -0.280 55.528 55.803 0.008 0.000 0.965 211 Q CB 1.793 30.469 28.738 -0.104 0.000 1.510 211 Q HN 0.068 nan 8.270 nan 0.000 0.567 212 V N 2.218 122.188 119.914 0.093 0.000 3.263 212 V HA -0.147 3.973 4.120 -0.001 0.000 0.248 212 V C 1.415 177.558 176.094 0.082 0.000 1.145 212 V CA 1.092 63.442 62.300 0.084 0.000 1.107 212 V CB 0.399 32.231 31.823 0.015 0.000 0.797 212 V HN 0.722 nan 8.190 nan 0.000 0.467 213 E N 2.268 122.518 120.200 0.083 0.000 2.045 213 E HA -0.307 4.043 4.350 -0.001 0.000 0.212 213 E C 2.184 178.811 176.600 0.044 0.000 1.039 213 E CA 2.162 58.600 56.400 0.064 0.000 0.860 213 E CB -1.405 28.341 29.700 0.078 0.000 0.776 213 E HN 0.532 nan 8.360 nan 0.000 0.467 214 A N 1.050 123.902 122.820 0.054 0.000 1.971 214 A HA -0.243 4.077 4.320 -0.001 0.000 0.222 214 A C 2.394 179.900 177.584 -0.130 0.000 1.182 214 A CA 2.200 54.185 52.037 -0.086 0.000 0.649 214 A CB -1.022 17.787 19.000 -0.319 0.000 0.818 214 A HN 0.323 nan 8.150 nan 0.000 0.458 215 L N -1.470 119.712 121.223 -0.068 0.000 2.109 215 L HA -0.096 4.244 4.340 -0.001 0.000 0.207 215 L C 3.074 179.922 176.870 -0.037 0.000 1.086 215 L CA 0.882 55.687 54.840 -0.058 0.000 0.760 215 L CB -0.742 41.320 42.059 0.005 0.000 0.910 215 L HN 0.423 nan 8.230 nan 0.000 0.437 216 A N 0.613 123.428 122.820 -0.008 0.000 1.902 216 A HA -0.173 4.147 4.320 -0.001 0.000 0.217 216 A C 2.585 180.177 177.584 0.014 0.000 1.181 216 A CA 1.787 53.827 52.037 0.005 0.000 0.623 216 A CB -0.689 18.324 19.000 0.021 0.000 0.818 216 A HN 0.382 nan 8.150 nan 0.000 0.443 217 A N -0.553 122.275 122.820 0.013 0.000 1.940 217 A HA -0.032 4.287 4.320 -0.001 0.000 0.219 217 A C 2.235 179.837 177.584 0.029 0.000 1.176 217 A CA 1.868 53.924 52.037 0.031 0.000 0.631 217 A CB -0.947 18.071 19.000 0.030 0.000 0.814 217 A HN 0.401 nan 8.150 nan 0.000 0.446 218 V N -0.826 119.073 119.914 -0.025 0.000 2.295 218 V HA -0.340 3.779 4.120 -0.001 0.000 0.246 218 V C 2.669 178.684 176.094 -0.132 0.000 1.049 218 V CA 2.147 64.394 62.300 -0.088 0.000 1.024 218 V CB -1.135 30.598 31.823 -0.149 0.000 0.648 218 V HN 0.720 nan 8.190 nan 0.000 0.447 219 C N -0.533 118.714 119.300 -0.088 0.000 2.425 219 C HA -0.167 4.293 4.460 -0.001 0.000 0.277 219 C C 2.772 177.847 174.990 0.142 0.000 1.280 219 C CA 1.322 60.325 59.018 -0.024 0.000 1.744 219 C CB -0.909 26.816 27.740 -0.024 0.000 1.989 219 C HN 0.573 nan 8.230 nan 0.000 0.491 220 K N 0.942 121.410 120.400 0.113 0.000 1.985 220 K HA -0.183 4.136 4.320 -0.001 0.000 0.210 220 K C 2.171 178.874 176.600 0.173 0.000 1.047 220 K CA 2.346 58.719 56.287 0.144 0.000 0.932 220 K CB -0.324 32.238 32.500 0.104 0.000 0.716 220 K HN 0.680 nan 8.250 nan 0.000 0.439 221 T N -1.664 112.993 114.554 0.171 0.000 2.708 221 T HA -0.215 4.134 4.350 -0.001 0.000 0.266 221 T C 1.708 176.574 174.700 0.277 0.000 1.037 221 T CA 1.230 63.458 62.100 0.213 0.000 1.146 221 T CB -0.824 68.204 68.868 0.267 0.000 0.865 221 T HN 0.596 nan 8.240 nan 0.000 0.435 222 W N 1.485 122.803 121.300 0.030 0.000 2.333 222 W HA -0.045 4.614 4.660 -0.001 0.000 0.316 222 W C 1.957 178.542 176.519 0.110 0.000 1.215 222 W CA 0.573 57.940 57.345 0.036 0.000 1.278 222 W CB -0.672 28.603 29.460 -0.308 0.000 1.154 222 W HN 0.117 nan 8.180 nan 0.000 0.486 223 L N 2.046 123.569 121.223 0.501 0.000 1.976 223 L HA -0.365 3.975 4.340 -0.001 0.000 0.223 223 L C 2.436 179.343 176.870 0.062 0.000 1.081 223 L CA 2.591 57.607 54.840 0.294 0.000 0.784 223 L CB -1.953 40.319 42.059 0.356 0.000 0.896 223 L HN 0.259 nan 8.230 nan 0.000 0.438 224 N N -0.162 118.597 118.700 0.098 0.000 2.020 224 N HA -0.262 4.478 4.740 -0.001 0.000 0.199 224 N C 1.619 177.113 175.510 -0.025 0.000 1.059 224 N CA 2.270 55.347 53.050 0.046 0.000 0.877 224 N CB -0.207 38.322 38.487 0.070 0.000 1.078 224 N HN 0.452 nan 8.380 nan 0.000 0.452 225 E N 0.415 120.602 120.200 -0.022 0.000 2.114 225 E HA -0.198 4.151 4.350 -0.001 0.000 0.199 225 E C 1.240 177.718 176.600 -0.202 0.000 1.008 225 E CA 1.225 57.582 56.400 -0.073 0.000 0.810 225 E CB -0.317 29.384 29.700 0.001 0.000 0.739 225 E HN 0.625 nan 8.360 nan 0.000 0.456 226 E N -0.840 119.130 120.200 -0.384 0.000 2.476 226 E HA 0.054 4.403 4.350 -0.001 0.000 0.196 226 E C -0.103 176.086 176.600 -0.685 0.000 1.029 226 E CA 0.033 56.080 56.400 -0.588 0.000 0.896 226 E CB 0.366 29.523 29.700 -0.904 0.000 1.012 226 E HN 0.307 nan 8.360 nan 0.000 0.475 227 H N -0.586 118.316 119.070 -0.279 0.000 3.553 227 H HA 0.070 4.625 4.556 -0.001 0.000 0.246 227 H C -0.676 174.594 175.328 -0.097 0.000 1.259 227 H CA -0.515 55.431 56.048 -0.170 0.000 1.055 227 H CB 0.221 29.897 29.762 -0.144 0.000 2.978 227 H HN -0.008 nan 8.280 nan 0.000 0.648 228 R N 0.166 120.659 120.500 -0.012 0.000 2.758 228 R HA 0.305 4.645 4.340 -0.001 0.000 0.263 228 R C 0.988 177.286 176.300 -0.003 0.000 1.010 228 R CA 0.780 56.878 56.100 -0.004 0.000 1.114 228 R CB 0.065 30.350 30.300 -0.024 0.000 0.985 228 R HN 0.250 nan 8.270 nan 0.000 0.439 229 G N 1.137 109.931 108.800 -0.010 0.000 2.314 229 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.292 229 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.292 229 G C -0.461 174.423 174.900 -0.027 0.000 1.059 229 G CA 0.140 45.226 45.100 -0.024 0.000 0.982 229 G HN 0.592 nan 8.290 nan 0.000 0.505 230 L N -0.215 120.987 121.223 -0.035 0.000 2.371 230 L HA 0.616 4.955 4.340 -0.001 0.000 0.272 230 L C 0.443 177.237 176.870 -0.127 0.000 1.124 230 L CA -0.376 54.423 54.840 -0.067 0.000 0.816 230 L CB 0.847 42.847 42.059 -0.100 0.000 1.129 230 L HN 0.408 nan 8.230 nan 0.000 0.448 231 Q N 5.448 125.168 119.800 -0.134 0.000 2.290 231 Q HA 0.580 4.919 4.340 -0.001 0.000 0.259 231 Q C -1.356 174.507 176.000 -0.229 0.000 0.941 231 Q CA -0.359 55.349 55.803 -0.157 0.000 0.912 231 Q CB 1.814 30.483 28.738 -0.115 0.000 1.244 231 Q HN 0.583 nan 8.270 nan 0.000 0.441 232 L N 2.074 123.143 121.223 -0.257 0.000 2.333 232 L HA 0.375 4.714 4.340 -0.001 0.000 0.280 232 L C 0.762 177.465 176.870 -0.277 0.000 1.004 232 L CA -0.491 54.168 54.840 -0.301 0.000 0.820 232 L CB 1.636 43.490 42.059 -0.341 0.000 1.247 232 L HN 0.745 nan 8.230 nan 0.000 0.416 233 T N 1.041 115.414 114.554 -0.302 0.000 2.577 233 T HA -0.022 4.328 4.350 -0.001 0.000 0.241 233 T C 0.479 174.860 174.700 -0.531 0.000 1.163 233 T CA 1.324 63.146 62.100 -0.464 0.000 1.401 233 T CB -0.170 68.405 68.868 -0.488 0.000 0.956 233 T HN 0.273 nan 8.240 nan 0.000 0.397 234 F N 2.275 122.095 119.950 -0.216 0.000 2.732 234 F HA 0.517 5.043 4.527 -0.001 0.000 0.312 234 F C 0.696 176.337 175.800 -0.266 0.000 1.240 234 F CA -0.786 57.048 58.000 -0.276 0.000 1.211 234 F CB 0.123 38.814 39.000 -0.514 0.000 1.331 234 F HN 0.251 nan 8.300 nan 0.000 0.537 235 T N -1.546 112.965 114.554 -0.072 0.000 2.883 235 T HA 0.695 5.044 4.350 -0.001 0.000 0.296 235 T C -0.225 174.433 174.700 -0.069 0.000 1.117 235 T CA -0.569 61.486 62.100 -0.075 0.000 1.006 235 T CB 1.609 70.453 68.868 -0.041 0.000 1.191 235 T HN 0.148 nan 8.240 nan 0.000 0.508 236 S N 1.530 117.194 115.700 -0.062 0.000 2.690 236 S HA 0.404 4.873 4.470 -0.001 0.000 0.291 236 S C 0.874 175.471 174.600 -0.005 0.000 1.138 236 S CA -0.769 57.409 58.200 -0.037 0.000 1.013 236 S CB 1.072 64.252 63.200 -0.034 0.000 1.053 236 S HN 0.814 nan 8.310 nan 0.000 0.539 237 N N 0.954 119.657 118.700 0.005 0.000 2.142 237 N HA -0.101 4.639 4.740 -0.001 0.000 0.186 237 N C 1.794 177.358 175.510 0.089 0.000 1.023 237 N CA 1.142 54.223 53.050 0.051 0.000 0.852 237 N CB -0.229 38.278 38.487 0.033 0.000 0.998 237 N HN 0.782 nan 8.380 nan 0.000 0.424 238 K N 0.674 121.103 120.400 0.048 0.000 2.020 238 K HA -0.175 4.144 4.320 -0.001 0.000 0.212 238 K C 1.532 178.154 176.600 0.038 0.000 1.050 238 K CA 1.826 58.141 56.287 0.045 0.000 0.929 238 K CB -0.241 32.279 32.500 0.033 0.000 0.714 238 K HN 0.106 nan 8.250 nan 0.000 0.443 239 T N 0.704 115.251 114.554 -0.012 0.000 2.720 239 T HA -0.169 4.181 4.350 -0.001 0.000 0.268 239 T C 1.475 176.163 174.700 -0.018 0.000 1.037 239 T CA 1.586 63.620 62.100 -0.109 0.000 1.144 239 T CB -0.433 68.222 68.868 -0.356 0.000 0.864 239 T HN 0.297 nan 8.240 nan 0.000 0.444 240 F N 1.420 121.325 119.950 -0.075 0.000 2.075 240 F HA -0.095 4.431 4.527 -0.001 0.000 0.297 240 F C 2.390 178.211 175.800 0.035 0.000 1.113 240 F CA 0.872 58.865 58.000 -0.011 0.000 1.218 240 F CB -0.617 38.378 39.000 -0.009 0.000 0.984 240 F HN -0.120 nan 8.300 nan 0.000 0.472 241 V N -0.169 119.849 119.914 0.173 0.000 2.255 241 V HA -0.347 3.773 4.120 -0.001 0.000 0.247 241 V C 2.351 178.446 176.094 0.001 0.000 1.051 241 V CA 2.521 64.874 62.300 0.090 0.000 1.018 241 V CB -0.952 30.947 31.823 0.126 0.000 0.641 241 V HN 0.452 nan 8.190 nan 0.000 0.445 242 T N -0.077 114.484 114.554 0.011 0.000 2.624 242 T HA -0.279 4.070 4.350 -0.001 0.000 0.268 242 T C 1.923 176.585 174.700 -0.064 0.000 1.041 242 T CA 2.002 64.098 62.100 -0.007 0.000 1.159 242 T CB -0.324 68.560 68.868 0.026 0.000 0.863 242 T HN 0.207 nan 8.240 nan 0.000 0.434 243 M N 0.402 119.947 119.600 -0.092 0.000 2.117 243 M HA 0.021 4.501 4.480 -0.001 0.000 0.262 243 M C 2.384 178.581 176.300 -0.171 0.000 1.065 243 M CA 1.493 56.685 55.300 -0.180 0.000 1.114 243 M CB -1.112 31.440 32.600 -0.080 0.000 1.361 243 M HN 0.339 nan 8.290 nan 0.000 0.408 244 M N -0.529 119.015 119.600 -0.093 0.000 2.149 244 M HA -0.131 4.348 4.480 -0.001 0.000 0.261 244 M C 2.253 178.553 176.300 -0.000 0.000 1.064 244 M CA 1.728 57.032 55.300 0.006 0.000 1.102 244 M CB -1.067 31.465 32.600 -0.113 0.000 1.369 244 M HN 0.419 nan 8.290 nan 0.000 0.408 245 G N 0.599 109.366 108.800 -0.054 0.000 2.440 245 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.218 245 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.218 245 G C 1.613 176.469 174.900 -0.075 0.000 1.154 245 G CA 0.737 45.810 45.100 -0.044 0.000 0.767 245 G HN 0.423 nan 8.290 nan 0.000 0.552 246 R N -0.517 119.869 120.500 -0.190 0.000 2.075 246 R HA 0.022 4.362 4.340 -0.001 0.000 0.232 246 R C 2.387 178.533 176.300 -0.257 0.000 1.126 246 R CA 1.241 57.179 56.100 -0.269 0.000 0.963 246 R CB -0.604 29.445 30.300 -0.419 0.000 0.858 246 R HN 0.364 nan 8.270 nan 0.000 0.435 247 F N 1.225 121.135 119.950 -0.066 0.000 2.161 247 F HA -0.193 4.334 4.527 -0.001 0.000 0.300 247 F C 2.284 178.074 175.800 -0.017 0.000 1.089 247 F CA 1.025 58.981 58.000 -0.072 0.000 1.282 247 F CB -0.629 38.353 39.000 -0.031 0.000 1.010 247 F HN -0.010 nan 8.300 nan 0.000 0.485 248 L N -0.244 121.073 121.223 0.157 0.000 1.994 248 L HA -0.272 4.068 4.340 -0.001 0.000 0.208 248 L C 2.646 179.560 176.870 0.073 0.000 1.071 248 L CA 1.623 56.542 54.840 0.132 0.000 0.745 248 L CB -0.590 41.509 42.059 0.067 0.000 0.892 248 L HN 0.231 nan 8.230 nan 0.000 0.431 249 Q N -0.534 119.288 119.800 0.036 0.000 2.173 249 Q HA -0.287 4.053 4.340 -0.001 0.000 0.208 249 Q C 2.046 178.037 176.000 -0.015 0.000 0.989 249 Q CA 2.112 57.936 55.803 0.034 0.000 0.872 249 Q CB -0.068 28.680 28.738 0.016 0.000 0.909 249 Q HN 0.634 nan 8.270 nan 0.000 0.420 250 A N -0.283 122.480 122.820 -0.096 0.000 1.855 250 A HA -0.185 4.135 4.320 -0.001 0.000 0.215 250 A C 1.723 179.140 177.584 -0.278 0.000 1.191 250 A CA 1.363 53.286 52.037 -0.191 0.000 0.613 250 A CB -1.045 17.787 19.000 -0.279 0.000 0.829 250 A HN 0.517 nan 8.150 nan 0.000 0.442 251 Y N -0.650 119.491 120.300 -0.265 0.000 2.114 251 Y HA -0.217 4.333 4.550 -0.001 0.000 0.282 251 Y C 2.308 177.885 175.900 -0.539 0.000 1.165 251 Y CA 1.425 59.160 58.100 -0.608 0.000 1.148 251 Y CB -0.732 37.076 38.460 -1.087 0.000 0.972 251 Y HN 0.234 nan 8.280 nan 0.000 0.504 252 L N 0.365 121.502 121.223 -0.143 0.000 1.971 252 L HA -0.309 4.031 4.340 -0.001 0.000 0.215 252 L C 2.300 179.258 176.870 0.146 0.000 1.072 252 L CA 1.924 56.812 54.840 0.080 0.000 0.758 252 L CB -1.319 40.837 42.059 0.162 0.000 0.889 252 L HN 0.327 nan 8.230 nan 0.000 0.433 253 Q N -1.257 118.592 119.800 0.081 0.000 2.096 253 Q HA -0.205 4.135 4.340 -0.001 0.000 0.204 253 Q C 2.260 178.291 176.000 0.051 0.000 0.982 253 Q CA 2.150 58.006 55.803 0.089 0.000 0.850 253 Q CB -0.150 28.635 28.738 0.079 0.000 0.901 253 Q HN 0.751 nan 8.270 nan 0.000 0.422 254 S N 0.345 116.043 115.700 -0.002 0.000 2.355 254 S HA -0.187 4.282 4.470 -0.001 0.000 0.222 254 S C 1.797 176.428 174.600 0.051 0.000 1.031 254 S CA 1.005 59.198 58.200 -0.012 0.000 0.993 254 S CB -0.842 62.313 63.200 -0.075 0.000 0.859 254 S HN 0.467 nan 8.310 nan 0.000 0.453 255 F N 3.344 123.254 119.950 -0.066 0.000 2.091 255 F HA -0.053 4.474 4.527 -0.001 0.000 0.299 255 F C 2.413 178.243 175.800 0.049 0.000 1.103 255 F CA 1.402 59.410 58.000 0.015 0.000 1.228 255 F CB -0.850 38.188 39.000 0.064 0.000 0.984 255 F HN 0.305 nan 8.300 nan 0.000 0.477 256 A N -0.473 122.351 122.820 0.008 0.000 2.067 256 A HA 0.024 4.343 4.320 -0.001 0.000 0.217 256 A C 1.154 178.690 177.584 -0.081 0.000 1.156 256 A CA 1.026 53.007 52.037 -0.092 0.000 0.683 256 A CB -0.564 18.496 19.000 0.100 0.000 0.808 256 A HN 0.578 nan 8.150 nan 0.000 0.455 257 E N -2.191 117.983 120.200 -0.044 0.000 3.181 257 E HA -0.142 4.208 4.350 -0.001 0.000 0.293 257 E C -0.077 176.500 176.600 -0.037 0.000 0.936 257 E CA 0.664 57.036 56.400 -0.045 0.000 0.975 257 E CB -2.249 27.411 29.700 -0.066 0.000 1.496 257 E HN 0.957 nan 8.360 nan 0.000 0.429 258 V N -1.356 118.549 119.914 -0.015 0.000 2.834 258 V HA 0.898 5.017 4.120 -0.001 0.000 0.313 258 V C -0.004 176.043 176.094 -0.078 0.000 1.060 258 V CA 0.742 63.009 62.300 -0.056 0.000 0.989 258 V CB 2.169 33.996 31.823 0.007 0.000 1.041 258 V HN 0.183 nan 8.190 nan 0.000 0.459 259 T N 3.629 118.046 114.554 -0.228 0.000 2.885 259 T HA 0.617 4.967 4.350 -0.001 0.000 0.322 259 T C -2.109 172.396 174.700 -0.326 0.000 1.387 259 T CA -0.347 61.667 62.100 -0.143 0.000 1.041 259 T CB 1.399 70.227 68.868 -0.068 0.000 1.287 259 T HN 0.740 nan 8.240 nan 0.000 0.491 260 Y N 3.176 123.509 120.300 0.054 0.000 2.326 260 Y HA 0.431 4.980 4.550 -0.001 0.000 0.331 260 Y C 0.515 176.435 175.900 0.033 0.000 0.962 260 Y CA -1.240 56.922 58.100 0.103 0.000 1.167 260 Y CB 1.437 40.032 38.460 0.224 0.000 1.148 260 Y HN 0.664 nan 8.280 nan 0.000 0.463 261 K N 2.269 122.685 120.400 0.026 0.000 2.484 261 K HA 0.078 4.397 4.320 -0.001 0.000 0.280 261 K C -0.604 175.796 176.600 -0.333 0.000 1.013 261 K CA 0.261 56.396 56.287 -0.253 0.000 1.029 261 K CB -0.117 32.158 32.500 -0.375 0.000 0.902 261 K HN 0.992 nan 8.250 nan 0.000 0.481 262 H N -0.437 118.539 119.070 -0.157 0.000 3.109 262 H HA -0.129 4.426 4.556 -0.001 0.000 0.245 262 H C -0.821 174.299 175.328 -0.347 0.000 1.187 262 H CA 1.003 56.897 56.048 -0.257 0.000 1.136 262 H CB -1.765 27.800 29.762 -0.330 0.000 1.243 262 H HN 0.738 nan 8.280 nan 0.000 0.328 263 H N 0.322 119.449 119.070 0.096 0.000 2.471 263 H HA 0.171 4.726 4.556 -0.001 0.000 0.234 263 H C 0.254 175.607 175.328 0.043 0.000 1.388 263 H CA -0.418 55.673 56.048 0.071 0.000 1.198 263 H CB 0.420 30.232 29.762 0.084 0.000 1.714 263 H HN 0.402 nan 8.280 nan 0.000 0.536 264 E N 3.019 123.285 120.200 0.109 0.000 2.417 264 E HA 0.010 4.360 4.350 -0.001 0.000 0.261 264 E C -1.491 175.125 176.600 0.027 0.000 1.000 264 E CA -1.205 55.225 56.400 0.050 0.000 0.919 264 E CB 1.590 31.304 29.700 0.022 0.000 0.955 264 E HN 0.221 nan 8.360 nan 0.000 0.455 265 P HA -0.131 nan 4.420 nan 0.000 0.213 265 P C 1.452 178.679 177.300 -0.122 0.000 1.169 265 P CA 1.847 64.918 63.100 -0.049 0.000 0.885 265 P CB -0.415 31.256 31.700 -0.048 0.000 0.779 266 T N -2.625 111.840 114.554 -0.148 0.000 2.685 266 T HA -0.120 4.229 4.350 -0.001 0.000 0.268 266 T C 1.677 176.225 174.700 -0.253 0.000 1.034 266 T CA 2.162 64.105 62.100 -0.263 0.000 1.149 266 T CB -1.807 66.988 68.868 -0.121 0.000 0.860 266 T HN 0.391 nan 8.240 nan 0.000 0.449 267 G N 0.352 109.073 108.800 -0.131 0.000 2.160 267 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.251 267 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.251 267 G C 0.183 175.019 174.900 -0.108 0.000 1.008 267 G CA 0.028 45.061 45.100 -0.113 0.000 0.724 267 G HN 1.000 nan 8.290 nan 0.000 0.514 268 C N -1.094 118.167 119.300 -0.065 0.000 3.213 268 C HA 1.058 5.517 4.460 -0.001 0.000 0.319 268 C C 0.533 175.542 174.990 0.031 0.000 1.386 268 C CA -0.242 58.758 59.018 -0.030 0.000 1.494 268 C CB 1.539 29.301 27.740 0.037 0.000 1.905 268 C HN 1.585 nan 8.230 nan 0.000 0.456 269 A N 0.186 123.038 122.820 0.053 0.000 2.532 269 A HA 0.897 5.216 4.320 -0.001 0.000 0.290 269 A C -1.704 176.002 177.584 0.203 0.000 1.143 269 A CA -0.499 51.630 52.037 0.152 0.000 0.728 269 A CB 0.898 20.053 19.000 0.259 0.000 1.317 269 A HN 0.838 nan 8.150 nan 0.000 0.414 270 L N 1.117 122.521 121.223 0.301 0.000 2.277 270 L HA 0.289 4.629 4.340 -0.001 0.000 0.284 270 L C -1.163 176.039 176.870 0.554 0.000 1.028 270 L CA -0.267 54.810 54.840 0.395 0.000 0.835 270 L CB 1.008 43.278 42.059 0.352 0.000 1.215 270 L HN 0.800 nan 8.230 nan 0.000 0.425 271 W N 5.521 126.983 121.300 0.269 0.000 2.338 271 W HA 0.293 4.953 4.660 -0.001 0.000 0.307 271 W C -0.512 176.097 176.519 0.150 0.000 1.167 271 W CA -1.114 56.373 57.345 0.236 0.000 1.208 271 W CB 1.140 30.672 29.460 0.121 0.000 1.228 271 W HN 0.272 nan 8.180 nan 0.000 0.499 272 L N 8.710 129.990 121.223 0.095 0.000 2.648 272 L HA 0.204 4.544 4.340 -0.001 0.000 0.238 272 L C 0.400 176.918 176.870 -0.587 0.000 1.316 272 L CA -0.469 54.123 54.840 -0.414 0.000 1.241 272 L CB -1.312 40.544 42.059 -0.338 0.000 1.499 272 L HN 0.476 nan 8.230 nan 0.000 0.411 273 H N -0.573 117.845 119.070 -1.088 0.000 3.091 273 H HA 0.216 4.771 4.556 -0.001 0.000 0.289 273 H C 0.155 175.114 175.328 -0.614 0.000 0.995 273 H CA -0.056 55.199 56.048 -1.321 0.000 1.461 273 H CB 0.318 29.006 29.762 -1.789 0.000 1.510 273 H HN 0.282 nan 8.280 nan 0.000 0.546 274 R N 3.543 123.787 120.500 -0.426 0.000 4.141 274 R HA 0.198 4.537 4.340 -0.001 0.000 0.281 274 R C -0.149 176.008 176.300 -0.237 0.000 1.608 274 R CA -0.044 55.863 56.100 -0.321 0.000 1.426 274 R CB -0.488 29.701 30.300 -0.184 0.000 1.432 274 R HN 0.732 nan 8.270 nan 0.000 0.708 275 C N -0.858 118.293 119.300 -0.248 0.000 2.626 275 C HA 0.245 4.705 4.460 -0.001 0.000 0.266 275 C C 1.678 176.583 174.990 -0.142 0.000 1.317 275 C CA 0.338 59.170 59.018 -0.310 0.000 1.716 275 C CB -0.448 26.692 27.740 -1.000 0.000 1.819 275 C HN 0.646 nan 8.230 nan 0.000 0.578 276 A N 0.620 123.415 122.820 -0.041 0.000 2.571 276 A HA 0.193 4.512 4.320 -0.001 0.000 0.274 276 A C 1.681 179.247 177.584 -0.030 0.000 1.196 276 A CA 0.093 52.129 52.037 -0.002 0.000 0.957 276 A CB -0.140 18.904 19.000 0.074 0.000 1.150 276 A HN 0.678 nan 8.150 nan 0.000 0.539 277 E N -0.325 119.840 120.200 -0.059 0.000 2.060 277 E HA 0.059 4.409 4.350 -0.001 0.000 0.189 277 E C 0.062 176.641 176.600 -0.034 0.000 0.974 277 E CA 0.429 56.799 56.400 -0.049 0.000 0.808 277 E CB -0.029 29.631 29.700 -0.067 0.000 0.768 277 E HN 0.296 nan 8.360 nan 0.000 0.453 278 I N 2.831 123.378 120.570 -0.039 0.000 2.354 278 I HA 0.219 4.388 4.170 -0.001 0.000 0.292 278 I C 0.025 176.127 176.117 -0.025 0.000 0.989 278 I CA -1.273 60.011 61.300 -0.027 0.000 1.188 278 I CB 1.332 39.316 38.000 -0.026 0.000 1.342 278 I HN 0.086 nan 8.210 nan 0.000 0.457 279 E N 4.123 124.314 120.200 -0.016 0.000 2.465 279 E HA 0.145 4.494 4.350 -0.001 0.000 0.260 279 E C 1.222 177.813 176.600 -0.016 0.000 0.980 279 E CA 0.790 57.182 56.400 -0.012 0.000 0.927 279 E CB 0.411 30.108 29.700 -0.004 0.000 0.934 279 E HN 0.888 nan 8.360 nan 0.000 0.459 280 G N 3.302 112.090 108.800 -0.020 0.000 2.155 280 G HA2 -0.348 3.612 3.960 -0.001 0.000 0.257 280 G HA3 -0.348 3.612 3.960 -0.001 0.000 0.257 280 G C 0.250 175.134 174.900 -0.027 0.000 0.983 280 G CA 0.809 45.895 45.100 -0.023 0.000 0.676 280 G HN 0.516 nan 8.290 nan 0.000 0.528 281 E N -0.163 120.017 120.200 -0.033 0.000 2.158 281 E HA 0.683 5.032 4.350 -0.001 0.000 0.271 281 E C -0.091 176.475 176.600 -0.055 0.000 0.911 281 E CA -0.916 55.464 56.400 -0.033 0.000 0.767 281 E CB 0.765 30.448 29.700 -0.029 0.000 1.120 281 E HN 0.286 nan 8.360 nan 0.000 0.405 282 L N 3.756 124.959 121.223 -0.035 0.000 2.354 282 L HA 0.578 4.917 4.340 -0.001 0.000 0.269 282 L C -0.404 176.476 176.870 0.016 0.000 1.005 282 L CA -0.958 53.854 54.840 -0.046 0.000 0.819 282 L CB 2.028 44.107 42.059 0.034 0.000 1.311 282 L HN 0.448 nan 8.230 nan 0.000 0.423 283 K N 0.973 121.384 120.400 0.017 0.000 2.316 283 K HA 0.568 4.888 4.320 -0.001 0.000 0.251 283 K C -0.662 176.099 176.600 0.268 0.000 0.934 283 K CA -0.776 55.577 56.287 0.111 0.000 0.802 283 K CB 2.361 34.907 32.500 0.077 0.000 1.171 283 K HN 0.764 nan 8.250 nan 0.000 0.426 284 C N 0.059 119.514 119.300 0.260 0.000 2.551 284 C HA 0.364 4.824 4.460 -0.001 0.000 0.377 284 C C 2.011 177.156 174.990 0.258 0.000 1.622 284 C CA -0.905 58.268 59.018 0.258 0.000 1.980 284 C CB -0.750 27.076 27.740 0.143 0.000 1.946 284 C HN 0.937 nan 8.230 nan 0.000 0.525 285 L N -0.115 121.054 121.223 -0.090 0.000 2.187 285 L HA -0.139 4.200 4.340 -0.001 0.000 0.213 285 L C 2.596 179.386 176.870 -0.133 0.000 1.100 285 L CA 1.753 56.460 54.840 -0.221 0.000 0.765 285 L CB -0.909 40.961 42.059 -0.314 0.000 0.904 285 L HN 0.809 nan 8.230 nan 0.000 0.437 286 H N -0.343 118.540 119.070 -0.311 0.000 2.518 286 H HA -0.045 4.511 4.556 -0.001 0.000 0.289 286 H C 1.703 176.991 175.328 -0.067 0.000 1.051 286 H CA 0.831 56.612 56.048 -0.446 0.000 1.280 286 H CB -0.012 29.499 29.762 -0.419 0.000 1.380 286 H HN 0.461 nan 8.280 nan 0.000 0.566 287 G N 0.104 109.025 108.800 0.202 0.000 2.157 287 G HA2 -0.298 3.661 3.960 -0.001 0.000 0.248 287 G HA3 -0.298 3.661 3.960 -0.001 0.000 0.248 287 G C 0.112 175.101 174.900 0.148 0.000 0.979 287 G CA 0.302 45.533 45.100 0.218 0.000 0.650 287 G HN 0.498 nan 8.290 nan 0.000 0.529 288 S N 0.430 116.216 115.700 0.143 0.000 2.549 288 S HA 0.739 5.209 4.470 -0.001 0.000 0.297 288 S C 0.626 175.277 174.600 0.084 0.000 1.115 288 S CA -0.522 57.732 58.200 0.090 0.000 1.059 288 S CB 2.416 65.651 63.200 0.059 0.000 1.046 288 S HN 1.341 nan 8.310 nan 0.000 0.506 289 I N 0.265 120.864 120.570 0.048 0.000 2.752 289 I HA 0.201 4.370 4.170 -0.001 0.000 0.287 289 I C -0.408 175.735 176.117 0.045 0.000 1.188 289 I CA -0.261 61.063 61.300 0.040 0.000 1.427 289 I CB 0.232 38.242 38.000 0.017 0.000 1.365 289 I HN 0.623 nan 8.210 nan 0.000 0.585 290 M N 6.507 126.142 119.600 0.058 0.000 2.185 290 M HA 0.311 4.791 4.480 -0.001 0.000 0.357 290 M C -0.310 176.011 176.300 0.034 0.000 1.260 290 M CA -0.562 54.774 55.300 0.061 0.000 1.124 290 M CB 0.899 33.555 32.600 0.094 0.000 1.600 290 M HN 0.437 nan 8.290 nan 0.000 0.467 291 I N 3.120 123.706 120.570 0.027 0.000 2.529 291 I HA 0.085 4.255 4.170 -0.001 0.000 0.284 291 I C 0.449 176.577 176.117 0.019 0.000 1.082 291 I CA -0.158 61.151 61.300 0.016 0.000 1.406 291 I CB -0.250 37.755 38.000 0.009 0.000 1.405 291 I HN 0.635 nan 8.210 nan 0.000 0.548 292 N N 6.467 125.173 118.700 0.010 0.000 2.518 292 N HA 0.279 5.019 4.740 -0.001 0.000 0.283 292 N C -0.862 174.662 175.510 0.023 0.000 1.119 292 N CA 0.016 53.068 53.050 0.003 0.000 0.983 292 N CB 1.032 39.516 38.487 -0.005 0.000 1.139 292 N HN 0.479 nan 8.380 nan 0.000 0.465 293 K N 1.592 122.011 120.400 0.032 0.000 2.561 293 K HA 0.104 4.423 4.320 -0.001 0.000 0.254 293 K C -0.952 175.706 176.600 0.097 0.000 0.942 293 K CA -0.630 55.707 56.287 0.083 0.000 0.818 293 K CB 1.979 34.568 32.500 0.148 0.000 1.306 293 K HN 0.706 nan 8.250 nan 0.000 0.435 294 E N 2.766 123.035 120.200 0.114 0.000 2.343 294 E HA 0.141 4.490 4.350 -0.001 0.000 0.269 294 E C -0.792 175.992 176.600 0.306 0.000 1.047 294 E CA -0.254 56.222 56.400 0.126 0.000 0.874 294 E CB 0.863 30.608 29.700 0.075 0.000 1.033 294 E HN 0.525 nan 8.360 nan 0.000 0.409 295 H N 2.405 121.507 119.070 0.052 0.000 2.572 295 H HA 0.261 4.816 4.556 -0.001 0.000 0.248 295 H C -0.295 175.051 175.328 0.029 0.000 1.397 295 H CA -0.800 55.276 56.048 0.047 0.000 1.319 295 H CB 0.755 30.564 29.762 0.078 0.000 1.452 295 H HN 0.380 nan 8.280 nan 0.000 0.535 296 V N 1.923 121.899 119.914 0.104 0.000 4.791 296 V HA 0.048 4.168 4.120 -0.001 0.000 0.158 296 V C 0.707 176.812 176.094 0.018 0.000 1.013 296 V CA -0.116 62.218 62.300 0.056 0.000 1.393 296 V CB 0.209 32.062 31.823 0.050 0.000 2.056 296 V HN 0.789 nan 8.190 nan 0.000 0.477 297 I N 1.244 121.822 120.570 0.013 0.000 7.474 297 I HA -0.211 3.959 4.170 -0.001 0.000 0.126 297 I C -0.676 175.439 176.117 -0.004 0.000 1.805 297 I CA 0.171 61.471 61.300 -0.001 0.000 2.128 297 I CB -1.979 36.012 38.000 -0.015 0.000 3.592 297 I HN 0.677 nan 8.210 nan 0.000 0.196 328 V N -3.437 116.481 119.914 0.006 0.000 3.230 328 V HA 0.689 4.808 4.120 -0.001 0.000 0.302 328 V C -1.154 174.945 176.094 0.008 0.000 1.421 328 V CA -0.888 61.416 62.300 0.007 0.000 1.065 328 V CB 1.982 33.809 31.823 0.006 0.000 1.097 328 V HN 0.310 nan 8.190 nan 0.000 0.460 329 V N 2.249 122.168 119.914 0.009 0.000 2.204 329 V HA 0.341 4.460 4.120 -0.001 0.000 0.264 329 V C 0.211 176.313 176.094 0.014 0.000 1.106 329 V CA 0.031 62.338 62.300 0.011 0.000 0.947 329 V CB 0.489 32.318 31.823 0.011 0.000 1.164 329 V HN 0.941 nan 8.190 nan 0.000 0.461 330 Q N 3.594 123.403 119.800 0.016 0.000 2.323 330 Q HA 0.353 4.693 4.340 -0.001 0.000 0.257 330 Q C -0.954 175.062 176.000 0.027 0.000 1.022 330 Q CA -0.531 55.285 55.803 0.020 0.000 0.919 330 Q CB 0.963 29.712 28.738 0.019 0.000 1.220 330 Q HN 0.543 nan 8.270 nan 0.000 0.427 331 I N 3.236 123.828 120.570 0.035 0.000 2.325 331 I HA 0.142 4.311 4.170 -0.001 0.000 0.291 331 I C -0.134 176.022 176.117 0.065 0.000 1.019 331 I CA 0.350 61.678 61.300 0.047 0.000 1.302 331 I CB 1.649 39.680 38.000 0.052 0.000 1.401 331 I HN 0.478 nan 8.210 nan 0.000 0.485 332 S N 5.315 121.050 115.700 0.059 0.000 2.489 332 S HA 0.488 4.958 4.470 -0.001 0.000 0.291 332 S C -0.129 174.511 174.600 0.066 0.000 1.151 332 S CA -0.738 57.502 58.200 0.068 0.000 1.082 332 S CB 0.667 63.895 63.200 0.046 0.000 1.019 332 S HN 0.585 nan 8.310 nan 0.000 0.492 333 N N 0.924 119.671 118.700 0.079 0.000 2.727 333 N HA 0.143 4.883 4.740 -0.001 0.000 0.252 333 N C 0.755 176.248 175.510 -0.029 0.000 1.283 333 N CA -0.140 52.917 53.050 0.012 0.000 0.782 333 N CB 0.966 39.438 38.487 -0.026 0.000 1.199 333 N HN 0.677 nan 8.380 nan 0.000 0.520 334 T N -2.511 112.035 114.554 -0.012 0.000 3.023 334 T HA -0.083 4.266 4.350 -0.001 0.000 0.266 334 T C 0.998 175.676 174.700 -0.038 0.000 1.093 334 T CA 0.977 63.070 62.100 -0.012 0.000 1.129 334 T CB 0.091 68.959 68.868 0.000 0.000 0.899 334 T HN 0.131 nan 8.240 nan 0.000 0.491 335 D N 1.272 121.637 120.400 -0.058 0.000 2.463 335 D HA 0.483 5.122 4.640 -0.001 0.000 0.224 335 D C 0.537 176.769 176.300 -0.113 0.000 1.174 335 D CA -0.356 53.603 54.000 -0.068 0.000 0.829 335 D CB 0.017 40.786 40.800 -0.052 0.000 0.993 335 D HN 0.613 nan 8.370 nan 0.000 0.497 336 A N 0.577 123.290 122.820 -0.178 0.000 2.425 336 A HA 0.587 4.906 4.320 -0.001 0.000 0.242 336 A C 0.200 177.641 177.584 -0.237 0.000 1.077 336 A CA -0.097 51.756 52.037 -0.306 0.000 0.781 336 A CB 0.482 19.181 19.000 -0.500 0.000 1.020 336 A HN 0.162 nan 8.150 nan 0.000 0.494 337 R N -0.159 120.132 120.500 -0.349 0.000 2.621 337 R HA 0.532 4.872 4.340 -0.001 0.000 0.284 337 R C -0.791 175.380 176.300 -0.216 0.000 0.998 337 R CA -0.304 55.704 56.100 -0.154 0.000 0.895 337 R CB 0.717 31.027 30.300 0.017 0.000 1.195 337 R HN 1.069 nan 8.270 nan 0.000 0.450 338 C N -1.407 117.899 119.300 0.011 0.000 3.044 338 C HA 0.619 5.078 4.460 -0.001 0.000 0.315 338 C C 0.822 175.872 174.990 0.099 0.000 1.320 338 C CA -1.101 58.000 59.018 0.138 0.000 1.582 338 C CB 1.510 29.393 27.740 0.239 0.000 2.039 338 C HN 0.935 nan 8.230 nan 0.000 0.466 339 C N 1.721 121.101 119.300 0.133 0.000 2.648 339 C HA 0.269 4.729 4.460 -0.001 0.000 0.419 339 C C 2.071 177.113 174.990 0.087 0.000 1.352 339 C CA 0.738 59.844 59.018 0.147 0.000 1.816 339 C CB -0.259 27.619 27.740 0.230 0.000 2.598 339 C HN 1.045 nan 8.230 nan 0.000 0.598 340 V N 5.103 125.045 119.914 0.047 0.000 2.439 340 V HA -0.209 3.911 4.120 -0.001 0.000 0.253 340 V C 1.785 177.779 176.094 -0.166 0.000 1.074 340 V CA 2.367 64.620 62.300 -0.078 0.000 1.076 340 V CB -0.769 30.967 31.823 -0.146 0.000 0.664 340 V HN 1.033 nan 8.190 nan 0.000 0.461 341 H N -0.096 118.900 119.070 -0.123 0.000 2.572 341 H HA 0.141 4.697 4.556 -0.001 0.000 0.278 341 H C 0.649 175.952 175.328 -0.042 0.000 1.050 341 H CA 0.899 56.889 56.048 -0.096 0.000 1.168 341 H CB -0.041 29.642 29.762 -0.131 0.000 1.316 341 H HN 0.541 nan 8.280 nan 0.000 0.610 342 D N -1.282 119.138 120.400 0.035 0.000 2.539 342 D HA 0.170 4.810 4.640 -0.001 0.000 0.232 342 D C 1.703 177.981 176.300 -0.036 0.000 1.256 342 D CA 0.220 54.209 54.000 -0.019 0.000 0.810 342 D CB 0.226 40.983 40.800 -0.071 0.000 1.090 342 D HN 0.285 nan 8.370 nan 0.000 0.519 343 A N 0.835 123.638 122.820 -0.029 0.000 2.131 343 A HA 0.034 4.354 4.320 -0.001 0.000 0.220 343 A C 2.084 179.651 177.584 -0.029 0.000 1.158 343 A CA 1.884 53.907 52.037 -0.023 0.000 0.665 343 A CB -0.089 18.888 19.000 -0.038 0.000 0.795 343 A HN 0.227 nan 8.150 nan 0.000 0.460 344 A N -1.643 121.153 122.820 -0.040 0.000 2.063 344 A HA 0.250 4.570 4.320 -0.001 0.000 0.211 344 A C 1.116 178.670 177.584 -0.050 0.000 1.177 344 A CA 0.383 52.397 52.037 -0.038 0.000 0.759 344 A CB -0.583 18.397 19.000 -0.033 0.000 0.857 344 A HN 0.460 nan 8.150 nan 0.000 0.468 345 C N 1.740 120.999 119.300 -0.069 0.000 2.689 345 C HA 0.374 4.833 4.460 -0.001 0.000 0.409 345 C C -1.614 173.301 174.990 -0.124 0.000 1.293 345 C CA -0.861 58.097 59.018 -0.101 0.000 2.136 345 C CB -0.076 27.580 27.740 -0.140 0.000 2.719 345 C HN 0.422 nan 8.230 nan 0.000 0.644 346 P HA 0.196 nan 4.420 nan 0.000 0.274 346 P C -0.694 176.456 177.300 -0.250 0.000 1.264 346 P CA -0.165 62.843 63.100 -0.152 0.000 0.795 346 P CB 0.209 31.836 31.700 -0.121 0.000 1.064 347 A N 1.264 123.892 122.820 -0.321 0.000 2.550 347 A HA -0.032 4.288 4.320 -0.001 0.000 0.263 347 A C 0.899 178.174 177.584 -0.514 0.000 1.065 347 A CA 0.545 52.243 52.037 -0.566 0.000 0.786 347 A CB -1.831 16.782 19.000 -0.645 0.000 0.985 347 A HN 0.671 nan 8.150 nan 0.000 0.518 348 N N 0.146 118.455 118.700 -0.653 0.000 2.708 348 N HA -0.182 4.558 4.740 -0.001 0.000 0.249 348 N C -0.359 174.754 175.510 -0.662 0.000 1.097 348 N CA 1.781 54.318 53.050 -0.854 0.000 0.710 348 N CB -1.109 36.928 38.487 -0.751 0.000 1.032 348 N HN 0.866 nan 8.380 nan 0.000 0.551 349 Q N -0.306 119.163 119.800 -0.552 0.000 2.307 349 Q HA 0.433 4.773 4.340 -0.001 0.000 0.262 349 Q C -0.474 175.234 176.000 -0.488 0.000 0.961 349 Q CA -0.607 54.999 55.803 -0.328 0.000 0.882 349 Q CB 0.711 29.346 28.738 -0.172 0.000 1.264 349 Q HN 0.167 nan 8.270 nan 0.000 0.446 350 F N 0.401 120.128 119.950 -0.371 0.000 2.371 350 F HA 0.299 4.825 4.527 -0.001 0.000 0.329 350 F C 1.109 176.680 175.800 -0.381 0.000 1.107 350 F CA -0.612 57.065 58.000 -0.539 0.000 1.137 350 F CB 1.054 39.312 39.000 -1.237 0.000 1.214 350 F HN 0.437 nan 8.300 nan 0.000 0.536 351 S N 0.601 116.270 115.700 -0.052 0.000 2.671 351 S HA 0.492 4.961 4.470 -0.001 0.000 0.272 351 S C 1.199 175.879 174.600 0.132 0.000 1.174 351 S CA -0.151 58.075 58.200 0.042 0.000 1.004 351 S CB 1.085 64.330 63.200 0.075 0.000 1.077 351 S HN 0.825 nan 8.310 nan 0.000 0.553 352 G N -0.548 108.345 108.800 0.155 0.000 2.985 352 G HA2 0.131 4.090 3.960 -0.001 0.000 0.209 352 G HA3 0.131 4.090 3.960 -0.001 0.000 0.209 352 G C 1.067 176.084 174.900 0.195 0.000 1.165 352 G CA -0.146 45.068 45.100 0.190 0.000 0.776 352 G HN 0.664 nan 8.290 nan 0.000 0.541 353 K N 0.094 120.604 120.400 0.184 0.000 2.380 353 K HA 0.183 4.503 4.320 -0.001 0.000 0.198 353 K C 1.086 177.807 176.600 0.201 0.000 1.070 353 K CA -0.160 56.219 56.287 0.153 0.000 1.040 353 K CB 0.624 33.160 32.500 0.059 0.000 0.903 353 K HN 0.201 nan 8.250 nan 0.000 0.549 354 S N 0.569 116.425 115.700 0.260 0.000 2.569 354 S HA -0.073 4.397 4.470 -0.001 0.000 0.274 354 S C 1.389 176.240 174.600 0.419 0.000 1.353 354 S CA -0.239 58.162 58.200 0.335 0.000 1.023 354 S CB 0.549 63.921 63.200 0.286 0.000 0.876 354 S HN 0.477 nan 8.310 nan 0.000 0.540 355 C N 1.586 121.071 119.300 0.309 0.000 2.697 355 C HA 0.596 5.055 4.460 -0.001 0.000 0.267 355 C C 1.774 176.892 174.990 0.215 0.000 1.278 355 C CA -0.145 58.952 59.018 0.132 0.000 1.708 355 C CB -1.272 26.169 27.740 -0.498 0.000 1.860 355 C HN 1.460 nan 8.230 nan 0.000 0.589 356 G N 1.036 110.002 108.800 0.275 0.000 2.153 356 G HA2 -0.342 3.618 3.960 -0.001 0.000 0.252 356 G HA3 -0.342 3.618 3.960 -0.001 0.000 0.252 356 G C -0.088 174.879 174.900 0.113 0.000 0.994 356 G CA 0.668 45.828 45.100 0.100 0.000 0.698 356 G HN 0.844 nan 8.290 nan 0.000 0.521 357 M N 0.227 119.947 119.600 0.199 0.000 2.080 357 M HA 0.763 5.242 4.480 -0.001 0.000 0.350 357 M C -0.735 175.630 176.300 0.107 0.000 1.173 357 M CA -1.007 54.324 55.300 0.053 0.000 1.052 357 M CB 0.399 32.958 32.600 -0.068 0.000 1.577 357 M HN 0.260 nan 8.290 nan 0.000 0.455 358 F N 5.220 125.080 119.950 -0.150 0.000 2.599 358 F HA 0.792 5.319 4.527 -0.001 0.000 0.311 358 F C -2.219 173.362 175.800 -0.365 0.000 1.076 358 F CA -0.873 57.042 58.000 -0.142 0.000 0.937 358 F CB 1.602 40.695 39.000 0.155 0.000 1.282 358 F HN 0.485 nan 8.300 nan 0.000 0.460 359 F N 1.997 121.309 119.950 -1.064 0.000 2.574 359 F HA 0.284 4.810 4.527 -0.000 0.000 0.313 359 F C 0.676 175.836 175.800 -1.066 0.000 1.130 359 F CA -0.842 56.744 58.000 -0.690 0.000 0.936 359 F CB 2.094 40.910 39.000 -0.307 0.000 1.219 359 F HN 0.458 nan 8.300 nan 0.000 0.445 360 S N 0.058 115.624 115.700 -0.224 0.000 2.486 360 S HA 0.195 4.665 4.470 -0.001 0.000 0.220 360 S C 0.212 174.748 174.600 -0.106 0.000 1.011 360 S CA 0.273 58.405 58.200 -0.114 0.000 0.921 360 S CB -0.080 63.223 63.200 0.171 0.000 0.785 360 S HN 0.645 nan 8.310 nan 0.000 0.517 361 E N 0.670 120.824 120.200 -0.077 0.000 2.518 361 E HA 0.439 4.789 4.350 -0.001 0.000 0.240 361 E C 0.885 177.415 176.600 -0.117 0.000 0.996 361 E CA -0.336 56.014 56.400 -0.083 0.000 0.768 361 E CB 1.022 30.684 29.700 -0.063 0.000 1.329 361 E HN 0.339 nan 8.360 nan 0.000 0.408 362 G N 2.331 111.068 108.800 -0.105 0.000 2.553 362 G HA2 -0.398 3.561 3.960 -0.001 0.000 0.218 362 G HA3 -0.398 3.561 3.960 -0.001 0.000 0.218 362 G C 1.505 176.332 174.900 -0.122 0.000 1.195 362 G CA 1.188 46.223 45.100 -0.108 0.000 0.779 362 G HN 0.562 nan 8.290 nan 0.000 0.577 363 A N 0.582 123.354 122.820 -0.080 0.000 1.903 363 A HA -0.169 4.151 4.320 -0.001 0.000 0.219 363 A C 2.244 179.787 177.584 -0.069 0.000 1.191 363 A CA 2.460 54.461 52.037 -0.058 0.000 0.638 363 A CB -0.599 18.380 19.000 -0.035 0.000 0.823 363 A HN 0.430 nan 8.150 nan 0.000 0.451 364 K N -0.559 119.789 120.400 -0.088 0.000 1.987 364 K HA -0.186 4.134 4.320 -0.001 0.000 0.216 364 K C 2.216 178.734 176.600 -0.137 0.000 1.051 364 K CA 1.572 57.803 56.287 -0.093 0.000 0.942 364 K CB -0.465 31.976 32.500 -0.098 0.000 0.722 364 K HN 0.385 nan 8.250 nan 0.000 0.444 365 A N 1.054 123.718 122.820 -0.260 0.000 2.042 365 A HA -0.271 4.049 4.320 -0.001 0.000 0.222 365 A C 2.022 179.555 177.584 -0.085 0.000 1.167 365 A CA 2.022 53.824 52.037 -0.391 0.000 0.649 365 A CB -0.577 17.766 19.000 -1.095 0.000 0.809 365 A HN 0.634 nan 8.150 nan 0.000 0.457 366 Q N -0.585 119.171 119.800 -0.074 0.000 2.245 366 Q HA -0.041 4.299 4.340 -0.001 0.000 0.201 366 Q C 1.824 177.836 176.000 0.020 0.000 0.955 366 Q CA 1.203 57.015 55.803 0.015 0.000 0.870 366 Q CB -0.099 28.621 28.738 -0.031 0.000 0.945 366 Q HN 0.451 nan 8.270 nan 0.000 0.461 367 V N 1.000 120.905 119.914 -0.014 0.000 2.261 367 V HA -0.285 3.835 4.120 -0.001 0.000 0.246 367 V C 2.404 178.468 176.094 -0.049 0.000 1.047 367 V CA 1.845 64.142 62.300 -0.005 0.000 1.015 367 V CB -1.301 30.547 31.823 0.041 0.000 0.642 367 V HN 0.510 nan 8.190 nan 0.000 0.446 368 A N -0.252 122.515 122.820 -0.087 0.000 1.903 368 A HA -0.260 4.059 4.320 -0.001 0.000 0.219 368 A C 2.065 179.484 177.584 -0.276 0.000 1.191 368 A CA 2.307 54.227 52.037 -0.194 0.000 0.638 368 A CB -0.867 17.951 19.000 -0.303 0.000 0.823 368 A HN 0.475 nan 8.150 nan 0.000 0.451 369 F N 0.102 119.948 119.950 -0.174 0.000 2.134 369 F HA -0.125 4.402 4.527 -0.001 0.000 0.299 369 F C 2.395 178.111 175.800 -0.140 0.000 1.097 369 F CA 1.877 59.760 58.000 -0.196 0.000 1.264 369 F CB -0.142 38.736 39.000 -0.204 0.000 1.001 369 F HN 0.140 nan 8.300 nan 0.000 0.479 370 K N -0.272 120.113 120.400 -0.025 0.000 2.097 370 K HA -0.217 4.103 4.320 -0.001 0.000 0.206 370 K C 2.189 178.636 176.600 -0.255 0.000 1.049 370 K CA 1.101 57.252 56.287 -0.227 0.000 0.933 370 K CB -0.370 31.816 32.500 -0.524 0.000 0.717 370 K HN 0.256 nan 8.250 nan 0.000 0.442 371 Q N 1.408 121.105 119.800 -0.172 0.000 2.002 371 Q HA -0.214 4.126 4.340 -0.001 0.000 0.204 371 Q C 2.200 178.252 176.000 0.088 0.000 0.988 371 Q CA 1.519 57.341 55.803 0.032 0.000 0.843 371 Q CB -0.346 28.418 28.738 0.043 0.000 0.908 371 Q HN 0.208 nan 8.270 nan 0.000 0.420 372 I N 1.679 122.257 120.570 0.013 0.000 2.145 372 I HA -0.316 3.854 4.170 -0.001 0.000 0.244 372 I C 2.458 178.694 176.117 0.197 0.000 1.075 372 I CA 1.928 63.279 61.300 0.084 0.000 1.332 372 I CB -0.577 37.409 38.000 -0.025 0.000 1.033 372 I HN 0.239 nan 8.210 nan 0.000 0.410 373 K N 0.157 120.653 120.400 0.160 0.000 2.001 373 K HA -0.222 4.098 4.320 -0.001 0.000 0.214 373 K C 2.110 178.783 176.600 0.122 0.000 1.050 373 K CA 1.915 58.306 56.287 0.173 0.000 0.934 373 K CB -0.421 32.173 32.500 0.156 0.000 0.718 373 K HN 0.425 nan 8.250 nan 0.000 0.443 374 A N 0.383 123.277 122.820 0.123 0.000 1.933 374 A HA -0.164 4.156 4.320 -0.001 0.000 0.218 374 A C 2.010 179.682 177.584 0.147 0.000 1.175 374 A CA 1.354 53.472 52.037 0.136 0.000 0.628 374 A CB -0.780 18.368 19.000 0.248 0.000 0.814 374 A HN 0.535 nan 8.150 nan 0.000 0.444 375 F N 0.450 120.439 119.950 0.064 0.000 2.134 375 F HA -0.162 4.364 4.527 -0.001 0.000 0.299 375 F C 2.282 178.133 175.800 0.085 0.000 1.097 375 F CA 2.041 60.080 58.000 0.065 0.000 1.264 375 F CB -0.231 38.807 39.000 0.063 0.000 1.001 375 F HN 0.165 nan 8.300 nan 0.000 0.479 376 M N -0.245 119.473 119.600 0.197 0.000 2.175 376 M HA -0.212 4.268 4.480 -0.001 0.000 0.264 376 M C 2.083 178.397 176.300 0.024 0.000 1.063 376 M CA 1.571 56.965 55.300 0.157 0.000 1.119 376 M CB -0.739 32.000 32.600 0.231 0.000 1.377 376 M HN 0.205 nan 8.290 nan 0.000 0.415 377 Q N 0.807 120.486 119.800 -0.202 0.000 2.096 377 Q HA -0.154 4.186 4.340 -0.001 0.000 0.204 377 Q C 2.371 178.278 176.000 -0.156 0.000 0.982 377 Q CA 1.674 57.234 55.803 -0.405 0.000 0.850 377 Q CB -0.571 27.957 28.738 -0.351 0.000 0.901 377 Q HN 0.601 nan 8.270 nan 0.000 0.422 378 A N 1.340 124.076 122.820 -0.140 0.000 1.859 378 A HA -0.217 4.102 4.320 -0.001 0.000 0.217 378 A C 2.152 179.630 177.584 -0.176 0.000 1.198 378 A CA 1.513 53.454 52.037 -0.161 0.000 0.629 378 A CB -0.886 17.967 19.000 -0.244 0.000 0.830 378 A HN 0.302 nan 8.150 nan 0.000 0.446 379 L N -2.390 118.705 121.223 -0.213 0.000 2.046 379 L HA -0.129 4.210 4.340 -0.001 0.000 0.208 379 L C 0.232 176.899 176.870 -0.338 0.000 1.077 379 L CA 1.168 55.861 54.840 -0.246 0.000 0.747 379 L CB -0.121 41.890 42.059 -0.080 0.000 0.896 379 L HN 0.522 nan 8.230 nan 0.000 0.432 380 Y N -1.573 118.709 120.300 -0.029 0.000 2.748 380 Y HA 0.279 4.829 4.550 -0.001 0.000 0.359 380 Y C -1.756 174.209 175.900 0.109 0.000 1.030 380 Y CA -2.823 55.318 58.100 0.069 0.000 1.169 380 Y CB -0.117 38.438 38.460 0.159 0.000 1.127 380 Y HN -0.011 nan 8.280 nan 0.000 0.644 381 P HA -0.141 nan 4.420 nan 0.000 0.214 381 P C -0.392 177.006 177.300 0.164 0.000 1.162 381 P CA 1.301 64.452 63.100 0.085 0.000 0.879 381 P CB 0.215 31.931 31.700 0.027 0.000 0.786 382 N N -0.052 118.734 118.700 0.143 0.000 2.457 382 N HA 0.508 5.248 4.740 -0.001 0.000 0.250 382 N C -1.063 174.539 175.510 0.154 0.000 0.982 382 N CA -0.757 52.372 53.050 0.131 0.000 0.941 382 N CB 1.161 39.695 38.487 0.078 0.000 1.120 382 N HN 0.040 nan 8.380 nan 0.000 0.505 383 A N 2.340 125.244 122.820 0.142 0.000 2.500 383 A HA 0.152 4.471 4.320 -0.001 0.000 0.288 383 A C 0.518 178.094 177.584 -0.013 0.000 1.045 383 A CA -0.893 51.192 52.037 0.080 0.000 0.830 383 A CB 0.939 20.012 19.000 0.121 0.000 1.337 383 A HN 0.807 nan 8.150 nan 0.000 0.400 384 Q N 0.961 120.757 119.800 -0.007 0.000 2.592 384 Q HA -0.091 4.249 4.340 -0.001 0.000 0.219 384 Q C -0.065 175.897 176.000 -0.063 0.000 0.984 384 Q CA 1.777 57.566 55.803 -0.023 0.000 0.911 384 Q CB -0.684 28.050 28.738 -0.007 0.000 0.962 384 Q HN 0.534 nan 8.270 nan 0.000 0.532 385 T N 0.335 114.807 114.554 -0.136 0.000 2.829 385 T HA 0.544 4.894 4.350 -0.001 0.000 0.280 385 T C 0.019 174.533 174.700 -0.311 0.000 0.999 385 T CA -0.359 61.638 62.100 -0.170 0.000 0.983 385 T CB 1.750 70.525 68.868 -0.155 0.000 0.968 385 T HN 0.308 nan 8.240 nan 0.000 0.446 386 G N 1.125 109.834 108.800 -0.152 0.000 2.298 386 G HA2 0.170 4.130 3.960 -0.001 0.000 0.263 386 G HA3 0.170 4.130 3.960 -0.001 0.000 0.263 386 G C -0.044 174.804 174.900 -0.088 0.000 1.229 386 G CA -0.351 44.683 45.100 -0.110 0.000 0.976 386 G HN 0.853 nan 8.290 nan 0.000 0.459 387 H N 1.759 120.870 119.070 0.068 0.000 4.787 387 H HA 0.196 4.752 4.556 -0.001 0.000 0.172 387 H C 1.697 177.075 175.328 0.085 0.000 1.110 387 H CA 0.390 56.491 56.048 0.088 0.000 1.314 387 H CB 0.122 29.936 29.762 0.087 0.000 1.491 387 H HN 0.518 nan 8.280 nan 0.000 0.894 388 G N -0.790 108.067 108.800 0.095 0.000 2.887 388 G HA2 -0.062 3.897 3.960 -0.001 0.000 0.211 388 G HA3 -0.062 3.897 3.960 -0.001 0.000 0.211 388 G C 0.051 174.783 174.900 -0.279 0.000 1.152 388 G CA -0.276 44.717 45.100 -0.178 0.000 0.769 388 G HN 0.419 nan 8.290 nan 0.000 0.541 389 H N -0.659 118.423 119.070 0.020 0.000 2.629 389 H HA 0.496 5.051 4.556 -0.001 0.000 0.357 389 H C -0.482 175.011 175.328 0.274 0.000 1.121 389 H CA -0.206 55.917 56.048 0.125 0.000 1.406 389 H CB 2.021 31.842 29.762 0.098 0.000 1.456 389 H HN 0.142 nan 8.280 nan 0.000 0.579 390 L N 3.626 125.125 121.223 0.460 0.000 2.343 390 L HA 0.288 4.628 4.340 -0.001 0.000 0.278 390 L C -1.172 175.925 176.870 0.378 0.000 0.996 390 L CA -0.479 54.615 54.840 0.424 0.000 0.831 390 L CB 0.890 43.187 42.059 0.397 0.000 1.232 390 L HN 0.587 nan 8.230 nan 0.000 0.413 391 L N 7.240 128.639 121.223 0.294 0.000 2.515 391 L HA 0.301 4.641 4.340 -0.001 0.000 0.281 391 L C -0.538 176.435 176.870 0.172 0.000 1.131 391 L CA 0.149 55.123 54.840 0.222 0.000 0.905 391 L CB 0.084 42.255 42.059 0.188 0.000 1.246 391 L HN 0.893 nan 8.230 nan 0.000 0.463 392 M N 5.682 125.299 119.600 0.028 0.000 2.535 392 M HA 0.672 5.151 4.480 -0.001 0.000 0.314 392 M C -2.744 173.340 176.300 -0.361 0.000 1.153 392 M CA -2.130 52.941 55.300 -0.382 0.000 0.924 392 M CB 1.909 34.286 32.600 -0.371 0.000 1.710 392 M HN 0.123 nan 8.290 nan 0.000 0.451 393 P HA 0.169 nan 4.420 nan 0.000 0.280 393 P C -0.333 176.768 177.300 -0.331 0.000 1.244 393 P CA -0.420 62.504 63.100 -0.294 0.000 0.784 393 P CB 0.976 32.573 31.700 -0.172 0.000 0.913 394 L N 2.114 123.193 121.223 -0.240 0.000 2.567 394 L HA 0.189 4.528 4.340 -0.001 0.000 0.225 394 L C 1.280 178.017 176.870 -0.221 0.000 1.119 394 L CA 0.987 55.685 54.840 -0.236 0.000 0.871 394 L CB -1.051 40.920 42.059 -0.147 0.000 1.036 394 L HN 0.540 nan 8.230 nan 0.000 0.459 395 R N -1.446 118.898 120.500 -0.261 0.000 2.668 395 R HA 0.597 4.937 4.340 -0.001 0.000 0.272 395 R C -0.569 175.420 176.300 -0.517 0.000 1.019 395 R CA -0.689 55.238 56.100 -0.288 0.000 0.894 395 R CB 1.107 31.301 30.300 -0.176 0.000 1.228 395 R HN -0.028 nan 8.270 nan 0.000 0.460 396 C N -1.042 117.923 119.300 -0.558 0.000 3.018 396 C HA 0.466 4.925 4.460 -0.001 0.000 0.393 396 C C 1.771 176.530 174.990 -0.386 0.000 2.195 396 C CA -0.599 57.906 59.018 -0.855 0.000 1.696 396 C CB 1.155 28.399 27.740 -0.827 0.000 2.455 396 C HN 1.110 nan 8.230 nan 0.000 0.478 397 E N -0.167 119.891 120.200 -0.237 0.000 2.110 397 E HA -0.164 4.186 4.350 -0.001 0.000 0.193 397 E C 1.954 178.456 176.600 -0.163 0.000 0.988 397 E CA 2.177 58.517 56.400 -0.102 0.000 0.804 397 E CB -0.110 29.583 29.700 -0.011 0.000 0.745 397 E HN 0.753 nan 8.360 nan 0.000 0.458 398 C N 1.923 121.075 119.300 -0.246 0.000 2.432 398 C HA -0.132 4.328 4.460 -0.001 0.000 0.277 398 C C 1.792 176.613 174.990 -0.282 0.000 1.249 398 C CA 1.054 59.865 59.018 -0.346 0.000 1.725 398 C CB -1.245 26.095 27.740 -0.667 0.000 2.028 398 C HN 0.560 nan 8.230 nan 0.000 0.477 399 N N 0.946 119.506 118.700 -0.234 0.000 2.380 399 N HA 0.022 4.762 4.740 -0.001 0.000 0.255 399 N C 0.918 176.321 175.510 -0.179 0.000 1.158 399 N CA 0.751 53.570 53.050 -0.386 0.000 0.878 399 N CB -0.647 37.691 38.487 -0.248 0.000 1.138 399 N HN 0.613 nan 8.380 nan 0.000 0.509 400 S N 0.288 115.908 115.700 -0.135 0.000 2.383 400 S HA -0.130 4.340 4.470 -0.001 0.000 0.229 400 S C 0.601 175.203 174.600 0.004 0.000 1.030 400 S CA 0.696 58.855 58.200 -0.069 0.000 1.002 400 S CB -0.288 62.878 63.200 -0.057 0.000 0.829 400 S HN 0.339 nan 8.310 nan 0.000 0.467 401 K N 1.611 122.047 120.400 0.062 0.000 2.182 401 K HA 0.404 4.724 4.320 -0.001 0.000 0.262 401 K C -2.278 174.465 176.600 0.238 0.000 0.957 401 K CA -2.596 53.764 56.287 0.121 0.000 0.842 401 K CB 1.570 34.122 32.500 0.086 0.000 1.099 401 K HN -0.091 nan 8.250 nan 0.000 0.438 402 P HA -0.195 nan 4.420 nan 0.000 0.215 402 P C 0.615 177.937 177.300 0.038 0.000 1.163 402 P CA 1.134 64.322 63.100 0.147 0.000 0.894 402 P CB -0.013 31.765 31.700 0.130 0.000 0.791 403 G N 0.100 108.930 108.800 0.051 0.000 3.101 403 G HA2 0.228 4.188 3.960 -0.001 0.000 0.272 403 G HA3 0.228 4.188 3.960 -0.001 0.000 0.272 403 G C -0.513 174.396 174.900 0.015 0.000 0.801 403 G CA -0.078 45.007 45.100 -0.024 0.000 1.978 403 G HN 0.412 nan 8.290 nan 0.000 0.591 404 H N -0.813 118.266 119.070 0.015 0.000 2.679 404 H HA 0.725 5.280 4.556 -0.001 0.000 0.367 404 H C 0.128 175.482 175.328 0.043 0.000 1.162 404 H CA -0.957 55.114 56.048 0.039 0.000 1.181 404 H CB 1.414 31.221 29.762 0.074 0.000 1.693 404 H HN 0.166 nan 8.280 nan 0.000 0.538 405 A N 4.037 127.001 122.820 0.240 0.000 2.507 405 A HA 0.208 4.527 4.320 -0.001 0.000 0.281 405 A C -2.097 175.686 177.584 0.332 0.000 1.154 405 A CA -1.023 51.126 52.037 0.186 0.000 0.828 405 A CB -1.253 17.839 19.000 0.154 0.000 1.069 405 A HN 0.713 nan 8.150 nan 0.000 0.522 406 P HA 0.119 nan 4.420 nan 0.000 0.265 406 P C -0.585 176.803 177.300 0.147 0.000 1.167 406 P CA 0.739 63.848 63.100 0.015 0.000 0.760 406 P CB -0.069 31.578 31.700 -0.089 0.000 0.783 407 F N -0.264 119.718 119.950 0.053 0.000 2.601 407 F HA 0.561 5.087 4.527 -0.001 0.000 0.309 407 F C -0.613 175.151 175.800 -0.060 0.000 1.089 407 F CA -1.670 56.324 58.000 -0.009 0.000 0.940 407 F CB 0.427 39.412 39.000 -0.025 0.000 1.273 407 F HN 0.040 nan 8.300 nan 0.000 0.450 408 L N 2.545 123.837 121.223 0.115 0.000 2.444 408 L HA 0.573 4.912 4.340 -0.001 0.000 0.251 408 L C 1.249 178.082 176.870 -0.061 0.000 1.247 408 L CA 0.694 55.525 54.840 -0.015 0.000 0.825 408 L CB -0.180 41.888 42.059 0.016 0.000 1.129 408 L HN 1.244 nan 8.230 nan 0.000 0.527 409 G N 0.123 108.725 108.800 -0.330 0.000 2.593 409 G HA2 -0.290 3.670 3.960 -0.001 0.000 0.237 409 G HA3 -0.290 3.670 3.960 -0.001 0.000 0.237 409 G C -0.296 174.029 174.900 -0.959 0.000 1.312 409 G CA 0.122 44.788 45.100 -0.723 0.000 0.896 409 G HN 0.839 nan 8.290 nan 0.000 0.574 410 R N 0.629 120.724 120.500 -0.676 0.000 2.489 410 R HA 0.276 4.615 4.340 -0.001 0.000 0.287 410 R C 0.981 177.197 176.300 -0.141 0.000 1.053 410 R CA 0.260 56.161 56.100 -0.331 0.000 1.036 410 R CB 0.282 30.504 30.300 -0.130 0.000 0.966 410 R HN 0.466 nan 8.270 nan 0.000 0.432 411 Q N 3.797 123.518 119.800 -0.131 0.000 2.320 411 Q HA 0.222 4.562 4.340 -0.001 0.000 0.201 411 Q C -0.178 175.783 176.000 -0.065 0.000 0.910 411 Q CA 0.282 56.002 55.803 -0.138 0.000 0.946 411 Q CB 0.362 29.011 28.738 -0.148 0.000 1.062 411 Q HN 0.563 nan 8.270 nan 0.000 0.503 412 L N 0.475 121.664 121.223 -0.056 0.000 2.359 412 L HA 0.479 4.819 4.340 -0.001 0.000 0.256 412 L C -2.549 174.269 176.870 -0.087 0.000 1.026 412 L CA -2.330 52.444 54.840 -0.111 0.000 0.828 412 L CB 2.705 44.664 42.059 -0.167 0.000 1.406 412 L HN -0.206 nan 8.230 nan 0.000 0.413 413 P HA 0.046 nan 4.420 nan 0.000 0.271 413 P C -1.190 176.150 177.300 0.067 0.000 1.216 413 P CA -0.221 62.844 63.100 -0.058 0.000 0.776 413 P CB 0.480 32.109 31.700 -0.118 0.000 0.881 414 K N 3.237 123.717 120.400 0.133 0.000 2.368 414 K HA 0.190 4.510 4.320 -0.001 0.000 0.282 414 K C -0.543 176.235 176.600 0.296 0.000 1.035 414 K CA -0.382 56.010 56.287 0.175 0.000 0.973 414 K CB 0.008 32.600 32.500 0.154 0.000 0.957 414 K HN 0.426 nan 8.250 nan 0.000 0.474 415 L N 4.680 126.083 121.223 0.300 0.000 2.261 415 L HA 0.262 4.601 4.340 -0.001 0.000 0.289 415 L C -1.089 175.968 176.870 0.310 0.000 1.059 415 L CA 0.099 55.143 54.840 0.341 0.000 0.816 415 L CB 1.137 43.460 42.059 0.440 0.000 1.191 415 L HN 0.703 nan 8.230 nan 0.000 0.431 416 T N 5.604 120.279 114.554 0.202 0.000 2.881 416 T HA 0.439 4.789 4.350 -0.001 0.000 0.291 416 T C -2.715 172.108 174.700 0.205 0.000 0.990 416 T CA -1.171 61.093 62.100 0.274 0.000 0.976 416 T CB 1.789 70.865 68.868 0.346 0.000 0.970 416 T HN 0.288 nan 8.240 nan 0.000 0.438 417 P HA 0.511 nan 4.420 nan 0.000 0.286 417 P C -1.065 176.290 177.300 0.092 0.000 1.269 417 P CA -0.593 62.519 63.100 0.019 0.000 0.787 417 P CB 0.378 32.003 31.700 -0.125 0.000 0.920 418 F N 1.503 121.250 119.950 -0.337 0.000 2.450 418 F HA 0.578 5.104 4.527 -0.001 0.000 0.332 418 F C 0.850 176.493 175.800 -0.263 0.000 1.093 418 F CA -1.223 56.492 58.000 -0.476 0.000 1.003 418 F CB 1.159 39.410 39.000 -1.248 0.000 1.151 418 F HN 0.266 nan 8.300 nan 0.000 0.474 419 A N 2.970 125.760 122.820 -0.050 0.000 2.354 419 A HA 0.493 4.813 4.320 -0.001 0.000 0.269 419 A C 0.319 178.025 177.584 0.203 0.000 1.109 419 A CA -0.078 51.988 52.037 0.049 0.000 0.800 419 A CB 0.547 19.550 19.000 0.006 0.000 1.045 419 A HN 0.827 nan 8.150 nan 0.000 0.489 420 L N 2.471 123.806 121.223 0.188 0.000 2.433 420 L HA 0.043 4.382 4.340 -0.001 0.000 0.200 420 L C 2.711 179.646 176.870 0.108 0.000 1.059 420 L CA 2.181 57.140 54.840 0.197 0.000 0.835 420 L CB -0.905 41.239 42.059 0.142 0.000 1.076 420 L HN 0.982 nan 8.230 nan 0.000 0.481 421 S N 1.744 117.489 115.700 0.075 0.000 2.420 421 S HA -0.436 4.034 4.470 -0.001 0.000 0.278 421 S C 1.712 176.339 174.600 0.044 0.000 1.111 421 S CA 2.800 61.028 58.200 0.048 0.000 1.315 421 S CB -1.429 61.793 63.200 0.037 0.000 1.226 421 S HN 0.693 nan 8.310 nan 0.000 0.444 422 N N 3.280 122.009 118.700 0.048 0.000 1.313 422 N HA -0.346 4.393 4.740 -0.001 0.000 0.108 422 N C 1.541 177.071 175.510 0.032 0.000 0.342 422 N CA 3.266 56.342 53.050 0.042 0.000 0.803 422 N CB -1.546 36.977 38.487 0.061 0.000 0.598 422 N HN 1.070 nan 8.380 nan 0.000 1.412 423 A N -1.323 121.518 122.820 0.034 0.000 2.108 423 A HA 0.125 4.445 4.320 -0.001 0.000 0.206 423 A C 1.993 179.584 177.584 0.011 0.000 1.212 423 A CA 0.719 52.767 52.037 0.019 0.000 0.843 423 A CB -0.352 18.657 19.000 0.015 0.000 0.902 423 A HN 0.535 nan 8.150 nan 0.000 0.477 424 E N 1.562 121.771 120.200 0.015 0.000 2.204 424 E HA -0.227 4.122 4.350 -0.001 0.000 0.195 424 E C 0.516 177.118 176.600 0.004 0.000 0.990 424 E CA 1.448 57.851 56.400 0.005 0.000 0.821 424 E CB -0.230 29.473 29.700 0.005 0.000 0.750 424 E HN 0.731 nan 8.360 nan 0.000 0.477 425 D N 0.373 120.780 120.400 0.011 0.000 2.378 425 D HA -0.114 4.526 4.640 -0.001 0.000 0.227 425 D C 0.659 176.962 176.300 0.006 0.000 1.012 425 D CA 0.112 54.117 54.000 0.009 0.000 0.905 425 D CB -0.087 40.721 40.800 0.013 0.000 0.895 425 D HN 0.199 nan 8.370 nan 0.000 0.532 426 L N 2.247 123.471 121.223 0.003 0.000 3.029 426 L HA 0.243 4.583 4.340 -0.001 0.000 0.231 426 L C -0.435 176.433 176.870 -0.002 0.000 1.327 426 L CA -0.019 54.822 54.840 0.001 0.000 1.166 426 L CB -0.374 41.686 42.059 0.001 0.000 1.532 426 L HN 0.054 nan 8.230 nan 0.000 0.473 427 D N -0.391 120.008 120.400 -0.002 0.000 3.008 427 D HA 0.471 5.111 4.640 -0.001 0.000 0.264 427 D C -1.115 175.182 176.300 -0.004 0.000 1.035 427 D CA -0.463 53.534 54.000 -0.005 0.000 0.749 427 D CB 0.858 41.652 40.800 -0.010 0.000 2.193 427 D HN 0.070 nan 8.370 nan 0.000 0.466 428 A N 2.115 124.934 122.820 -0.001 0.000 1.756 428 A HA 0.491 4.811 4.320 -0.001 0.000 0.245 428 A C -0.190 177.402 177.584 0.013 0.000 0.947 428 A CA 0.375 52.415 52.037 0.005 0.000 0.722 428 A CB -0.110 18.900 19.000 0.017 0.000 0.686 428 A HN 1.465 nan 8.150 nan 0.000 0.328 429 D N 0.710 121.119 120.400 0.016 0.000 2.582 429 D HA -0.173 4.466 4.640 -0.001 0.000 0.224 429 D C 0.609 176.916 176.300 0.011 0.000 0.582 429 D CA 0.741 54.752 54.000 0.019 0.000 0.914 429 D CB -1.412 39.398 40.800 0.016 0.000 1.518 429 D HN 1.022 nan 8.370 nan 0.000 0.690 430 L N 2.076 123.301 121.223 0.004 0.000 1.948 430 L HA 0.286 4.625 4.340 -0.001 0.000 0.212 430 L C 1.180 178.050 176.870 -0.001 0.000 1.074 430 L CA 1.624 56.464 54.840 -0.000 0.000 0.753 430 L CB -0.698 41.359 42.059 -0.004 0.000 0.888 430 L HN 0.376 nan 8.230 nan 0.000 0.432 431 I N -0.559 120.007 120.570 -0.006 0.000 3.259 431 I HA -0.250 3.920 4.170 -0.001 0.000 0.312 431 I C 1.347 177.461 176.117 -0.006 0.000 1.211 431 I CA 1.118 62.410 61.300 -0.012 0.000 1.431 431 I CB -0.217 37.767 38.000 -0.027 0.000 1.304 431 I HN 0.464 nan 8.210 nan 0.000 0.572 432 S N 0.274 115.967 115.700 -0.010 0.000 2.692 432 S HA 0.035 4.505 4.470 -0.001 0.000 0.269 432 S C 0.249 174.842 174.600 -0.011 0.000 1.080 432 S CA -0.378 57.819 58.200 -0.005 0.000 1.058 432 S CB -0.087 63.111 63.200 -0.004 0.000 0.982 432 S HN 0.715 nan 8.310 nan 0.000 0.534 433 D N 2.635 123.023 120.400 -0.020 0.000 2.356 433 D HA 0.301 4.941 4.640 -0.001 0.000 0.272 433 D C 0.991 177.271 176.300 -0.033 0.000 1.337 433 D CA 0.182 54.167 54.000 -0.025 0.000 0.970 433 D CB 0.762 41.549 40.800 -0.022 0.000 1.092 433 D HN 0.074 nan 8.370 nan 0.000 0.516 434 K N 1.285 121.665 120.400 -0.033 0.000 2.097 434 K HA -0.237 4.083 4.320 -0.001 0.000 0.214 434 K C 2.001 178.577 176.600 -0.041 0.000 1.052 434 K CA 2.008 58.275 56.287 -0.033 0.000 0.932 434 K CB -0.351 32.127 32.500 -0.036 0.000 0.716 434 K HN 0.386 nan 8.250 nan 0.000 0.455 435 S N -0.008 115.654 115.700 -0.063 0.000 2.400 435 S HA -0.125 4.344 4.470 -0.001 0.000 0.232 435 S C 2.083 176.741 174.600 0.096 0.000 1.025 435 S CA 1.295 59.474 58.200 -0.035 0.000 0.993 435 S CB -0.348 62.782 63.200 -0.117 0.000 0.808 435 S HN 0.050 nan 8.310 nan 0.000 0.478 436 V N 1.911 121.838 119.914 0.021 0.000 2.302 436 V HA -0.046 4.074 4.120 -0.001 0.000 0.243 436 V C 2.230 178.277 176.094 -0.077 0.000 1.036 436 V CA 1.234 63.533 62.300 -0.001 0.000 1.020 436 V CB -0.684 31.124 31.823 -0.024 0.000 0.657 436 V HN 0.391 nan 8.190 nan 0.000 0.453 437 L N 0.252 121.384 121.223 -0.151 0.000 2.051 437 L HA -0.281 4.058 4.340 -0.001 0.000 0.214 437 L C 2.707 179.279 176.870 -0.498 0.000 1.076 437 L CA 1.787 56.379 54.840 -0.413 0.000 0.758 437 L CB -0.858 40.997 42.059 -0.339 0.000 0.890 437 L HN 0.397 nan 8.230 nan 0.000 0.433 438 A N -0.150 122.595 122.820 -0.125 0.000 1.859 438 A HA -0.270 4.049 4.320 -0.001 0.000 0.217 438 A C 2.452 180.086 177.584 0.083 0.000 1.198 438 A CA 2.540 54.626 52.037 0.080 0.000 0.629 438 A CB -0.887 18.259 19.000 0.243 0.000 0.830 438 A HN 0.486 nan 8.150 nan 0.000 0.446 439 S N -0.429 115.306 115.700 0.058 0.000 2.423 439 S HA -0.066 4.403 4.470 -0.001 0.000 0.231 439 S C 1.713 176.304 174.600 -0.014 0.000 1.014 439 S CA 1.256 59.483 58.200 0.045 0.000 0.965 439 S CB -0.427 62.785 63.200 0.020 0.000 0.785 439 S HN 0.325 nan 8.310 nan 0.000 0.495 440 V N 1.758 121.600 119.914 -0.121 0.000 2.453 440 V HA -0.103 4.017 4.120 -0.001 0.000 0.247 440 V C 2.081 178.095 176.094 -0.133 0.000 1.048 440 V CA 1.413 63.625 62.300 -0.146 0.000 1.049 440 V CB -0.731 30.981 31.823 -0.185 0.000 0.672 440 V HN 0.505 nan 8.190 nan 0.000 0.457 441 H N -0.654 118.283 119.070 -0.221 0.000 2.547 441 H HA 0.114 4.669 4.556 -0.001 0.000 0.272 441 H C 0.302 175.189 175.328 -0.735 0.000 0.989 441 H CA 0.698 56.456 56.048 -0.483 0.000 1.214 441 H CB -0.040 29.326 29.762 -0.660 0.000 1.389 441 H HN 0.526 nan 8.280 nan 0.000 0.577 442 H N -0.407 118.735 119.070 0.119 0.000 2.562 442 H HA 0.172 4.728 4.556 -0.000 0.000 0.230 442 H C -2.522 172.830 175.328 0.041 0.000 1.415 442 H CA -1.971 54.121 56.048 0.074 0.000 1.454 442 H CB 0.929 30.736 29.762 0.075 0.000 1.716 442 H HN 0.097 nan 8.280 nan 0.000 0.538 443 P HA 0.233 nan 4.420 nan 0.000 0.235 443 P C -0.266 177.085 177.300 0.085 0.000 1.720 443 P CA 0.398 63.545 63.100 0.078 0.000 1.003 443 P CB -0.215 31.518 31.700 0.055 0.000 1.968 444 A N 1.591 124.464 122.820 0.089 0.000 2.582 444 A HA 0.667 4.986 4.320 -0.001 0.000 0.297 444 A C -1.647 175.950 177.584 0.022 0.000 1.059 444 A CA -0.537 51.535 52.037 0.058 0.000 0.705 444 A CB 0.953 19.961 19.000 0.013 0.000 1.279 444 A HN 0.183 nan 8.150 nan 0.000 0.404 445 L N 1.587 122.816 121.223 0.011 0.000 2.333 445 L HA 0.608 4.947 4.340 -0.001 0.000 0.263 445 L C -0.743 176.009 176.870 -0.196 0.000 1.014 445 L CA -0.833 53.963 54.840 -0.073 0.000 0.820 445 L CB 2.190 44.276 42.059 0.045 0.000 1.352 445 L HN 0.697 nan 8.230 nan 0.000 0.421 446 I N 1.843 122.209 120.570 -0.340 0.000 2.342 446 I HA 0.268 4.437 4.170 -0.001 0.000 0.291 446 I C -0.627 175.128 176.117 -0.604 0.000 1.010 446 I CA -0.349 60.650 61.300 -0.501 0.000 1.308 446 I CB 1.493 39.079 38.000 -0.690 0.000 1.400 446 I HN 0.142 nan 8.210 nan 0.000 0.488 447 V N 7.407 126.994 119.914 -0.546 0.000 2.487 447 V HA 0.393 4.513 4.120 -0.001 0.000 0.298 447 V C -0.569 175.253 176.094 -0.454 0.000 1.028 447 V CA -0.639 61.304 62.300 -0.595 0.000 0.860 447 V CB 1.465 32.760 31.823 -0.880 0.000 0.991 447 V HN 0.322 nan 8.190 nan 0.000 0.427 448 F N 3.445 123.401 119.950 0.011 0.000 2.415 448 F HA 0.670 5.197 4.527 -0.001 0.000 0.348 448 F C 0.567 176.484 175.800 0.194 0.000 1.119 448 F CA -0.390 57.687 58.000 0.129 0.000 1.069 448 F CB 1.278 40.403 39.000 0.208 0.000 1.124 448 F HN 0.483 nan 8.300 nan 0.000 0.472 449 Q N 0.975 121.009 119.800 0.389 0.000 3.207 449 Q HA 0.460 4.800 4.340 -0.001 0.000 0.224 449 Q C -0.364 175.837 176.000 0.334 0.000 1.062 449 Q CA -0.857 55.160 55.803 0.356 0.000 0.789 449 Q CB 0.883 29.758 28.738 0.230 0.000 2.631 449 Q HN 0.757 nan 8.270 nan 0.000 0.409 450 C N -0.430 118.991 119.300 0.203 0.000 2.705 450 C HA 0.038 4.498 4.460 -0.001 0.000 0.348 450 C C 2.144 177.137 174.990 0.006 0.000 1.386 450 C CA -0.376 58.673 59.018 0.052 0.000 2.361 450 C CB 0.101 27.850 27.740 0.014 0.000 2.486 450 C HN 0.953 nan 8.230 nan 0.000 0.728 451 C N 1.977 121.239 119.300 -0.063 0.000 2.425 451 C HA -0.007 4.453 4.460 -0.001 0.000 0.277 451 C C 0.746 175.734 174.990 -0.003 0.000 1.280 451 C CA 0.905 59.914 59.018 -0.014 0.000 1.744 451 C CB -1.355 26.438 27.740 0.088 0.000 1.989 451 C HN 0.847 nan 8.230 nan 0.000 0.491 452 N N 0.416 119.099 118.700 -0.029 0.000 2.581 452 N HA 0.325 5.065 4.740 -0.001 0.000 0.279 452 N C -3.051 172.453 175.510 -0.010 0.000 1.124 452 N CA -0.481 52.559 53.050 -0.018 0.000 0.833 452 N CB 1.676 40.143 38.487 -0.034 0.000 1.338 452 N HN 0.271 nan 8.380 nan 0.000 0.533 464 G N 0.705 109.497 108.800 -0.014 0.000 3.310 464 G HA2 0.668 4.627 3.960 -0.001 0.000 0.176 464 G HA3 0.668 4.627 3.960 -0.001 0.000 0.176 464 G C -2.225 172.621 174.900 -0.090 0.000 1.307 464 G CA -0.109 44.973 45.100 -0.029 0.000 0.935 464 G HN 0.578 nan 8.290 nan 0.000 0.628 465 P HA 0.315 nan 4.420 nan 0.000 0.279 465 P C -1.153 175.983 177.300 -0.274 0.000 1.252 465 P CA -0.561 62.385 63.100 -0.258 0.000 0.811 465 P CB 1.340 32.795 31.700 -0.409 0.000 1.035 466 N N 0.228 118.807 118.700 -0.201 0.000 2.452 466 N HA 0.308 5.048 4.740 -0.001 0.000 0.277 466 N C -1.405 174.045 175.510 -0.100 0.000 1.078 466 N CA -0.594 52.369 53.050 -0.144 0.000 0.947 466 N CB 1.657 40.099 38.487 -0.076 0.000 1.655 466 N HN 0.641 nan 8.380 nan 0.000 0.490 467 C N 0.841 120.098 119.300 -0.072 0.000 2.822 467 C HA 0.598 5.058 4.460 -0.001 0.000 0.341 467 C C 0.611 175.631 174.990 0.051 0.000 1.301 467 C CA -0.544 58.466 59.018 -0.013 0.000 1.706 467 C CB 0.842 28.574 27.740 -0.012 0.000 2.178 467 C HN 0.783 nan 8.230 nan 0.000 0.481 468 D N -0.279 120.168 120.400 0.078 0.000 2.561 468 D HA 0.261 4.901 4.640 -0.001 0.000 0.232 468 D C -0.361 176.017 176.300 0.131 0.000 1.198 468 D CA -0.152 53.902 54.000 0.090 0.000 0.826 468 D CB -0.204 40.629 40.800 0.056 0.000 0.992 468 D HN 0.496 nan 8.370 nan 0.000 0.490 469 F N 2.036 121.993 119.950 0.011 0.000 2.543 469 F HA 0.211 4.737 4.527 -0.001 0.000 0.375 469 F C 0.180 176.008 175.800 0.047 0.000 1.075 469 F CA 0.231 58.246 58.000 0.025 0.000 1.225 469 F CB 0.284 39.291 39.000 0.010 0.000 1.099 469 F HN -0.282 nan 8.300 nan 0.000 0.561 470 K N 7.811 128.036 120.400 -0.292 0.000 2.589 470 K HA 0.586 4.906 4.320 -0.001 0.000 0.253 470 K C -2.109 174.324 176.600 -0.278 0.000 0.974 470 K CA -0.717 55.466 56.287 -0.172 0.000 0.835 470 K CB 1.469 33.933 32.500 -0.060 0.000 1.272 470 K HN 0.772 nan 8.250 nan 0.000 0.444 471 I N 2.692 123.157 120.570 -0.175 0.000 2.731 471 I HA 0.261 4.430 4.170 -0.001 0.000 0.289 471 I C -1.016 175.103 176.117 0.004 0.000 1.399 471 I CA -0.217 61.041 61.300 -0.071 0.000 1.048 471 I CB 2.083 40.041 38.000 -0.069 0.000 1.345 471 I HN 0.774 nan 8.210 nan 0.000 0.425 472 S N 5.495 121.171 115.700 -0.039 0.000 2.632 472 S HA 0.634 5.104 4.470 -0.001 0.000 0.267 472 S C 1.240 175.818 174.600 -0.036 0.000 1.276 472 S CA 0.055 58.177 58.200 -0.130 0.000 0.998 472 S CB 1.760 64.890 63.200 -0.116 0.000 0.953 472 S HN 0.941 nan 8.310 nan 0.000 0.547 473 A N 1.887 124.614 122.820 -0.156 0.000 1.873 473 A HA 0.027 4.346 4.320 -0.001 0.000 0.218 473 A C -0.344 177.267 177.584 0.046 0.000 1.193 473 A CA 1.716 53.779 52.037 0.044 0.000 0.629 473 A CB -2.238 16.721 19.000 -0.067 0.000 0.826 473 A HN 0.747 nan 8.150 nan 0.000 0.447 474 P HA -0.120 nan 4.420 nan 0.000 0.215 474 P C 0.641 177.934 177.300 -0.010 0.000 1.157 474 P CA 1.386 64.313 63.100 -0.288 0.000 0.863 474 P CB -0.172 30.967 31.700 -0.935 0.000 0.787 475 D N -0.772 119.641 120.400 0.021 0.000 2.144 475 D HA -0.130 4.510 4.640 -0.001 0.000 0.199 475 D C 1.876 178.406 176.300 0.383 0.000 0.984 475 D CA 0.857 54.993 54.000 0.227 0.000 0.834 475 D CB -0.561 40.322 40.800 0.139 0.000 0.955 475 D HN 0.037 nan 8.370 nan 0.000 0.465 476 L N 0.881 122.256 121.223 0.254 0.000 2.093 476 L HA -0.067 4.272 4.340 -0.001 0.000 0.208 476 L C 2.043 179.020 176.870 0.177 0.000 1.085 476 L CA 1.266 56.255 54.840 0.248 0.000 0.755 476 L CB -0.769 41.478 42.059 0.313 0.000 0.904 476 L HN 0.005 nan 8.230 nan 0.000 0.435 477 L N -0.860 120.477 121.223 0.189 0.000 2.313 477 L HA -0.016 4.324 4.340 -0.001 0.000 0.214 477 L C 1.897 178.860 176.870 0.154 0.000 1.119 477 L CA 1.221 56.156 54.840 0.159 0.000 0.809 477 L CB -0.645 41.565 42.059 0.252 0.000 0.933 477 L HN 0.244 nan 8.230 nan 0.000 0.449 478 N N 0.018 118.856 118.700 0.231 0.000 2.376 478 N HA 0.038 4.778 4.740 -0.001 0.000 0.177 478 N C 1.801 177.412 175.510 0.168 0.000 1.024 478 N CA 1.080 54.288 53.050 0.262 0.000 0.893 478 N CB 0.013 38.717 38.487 0.361 0.000 0.980 478 N HN 0.509 nan 8.380 nan 0.000 0.439 479 A N 0.617 123.438 122.820 0.002 0.000 1.930 479 A HA -0.065 4.255 4.320 -0.001 0.000 0.217 479 A C 2.108 179.516 177.584 -0.293 0.000 1.175 479 A CA 0.821 52.641 52.037 -0.362 0.000 0.627 479 A CB -0.529 18.125 19.000 -0.576 0.000 0.815 479 A HN 0.250 nan 8.150 nan 0.000 0.443 480 L N 0.154 121.074 121.223 -0.505 0.000 2.005 480 L HA -0.087 4.253 4.340 -0.001 0.000 0.207 480 L C 2.340 179.057 176.870 -0.254 0.000 1.072 480 L CA 2.104 56.483 54.840 -0.769 0.000 0.744 480 L CB -0.954 40.584 42.059 -0.869 0.000 0.895 480 L HN 0.137 nan 8.230 nan 0.000 0.433 481 V N 0.089 119.948 119.914 -0.090 0.000 2.282 481 V HA -0.395 3.724 4.120 -0.001 0.000 0.249 481 V C 2.723 178.831 176.094 0.023 0.000 1.057 481 V CA 2.512 64.828 62.300 0.027 0.000 1.032 481 V CB -0.689 31.196 31.823 0.104 0.000 0.645 481 V HN 0.497 nan 8.190 nan 0.000 0.447 482 M N -0.593 119.028 119.600 0.034 0.000 2.149 482 M HA -0.160 4.320 4.480 -0.001 0.000 0.261 482 M C 2.129 178.378 176.300 -0.086 0.000 1.064 482 M CA 1.554 56.899 55.300 0.075 0.000 1.102 482 M CB -0.503 32.195 32.600 0.164 0.000 1.369 482 M HN 0.301 nan 8.290 nan 0.000 0.408 483 V N 0.192 120.029 119.914 -0.129 0.000 2.515 483 V HA -0.215 3.904 4.120 -0.001 0.000 0.250 483 V C 2.214 178.194 176.094 -0.190 0.000 1.058 483 V CA 1.551 63.751 62.300 -0.167 0.000 1.064 483 V CB -0.850 30.980 31.823 0.012 0.000 0.675 483 V HN 0.462 nan 8.190 nan 0.000 0.461 484 R N 1.254 121.662 120.500 -0.154 0.000 2.066 484 R HA -0.124 4.216 4.340 -0.001 0.000 0.232 484 R C 2.659 178.927 176.300 -0.053 0.000 1.131 484 R CA 1.720 57.697 56.100 -0.206 0.000 0.955 484 R CB -0.746 29.491 30.300 -0.106 0.000 0.851 484 R HN 0.691 nan 8.270 nan 0.000 0.432 485 S N 2.027 117.741 115.700 0.024 0.000 2.348 485 S HA -0.173 4.297 4.470 -0.001 0.000 0.221 485 S C 2.116 176.789 174.600 0.121 0.000 1.033 485 S CA 1.192 59.474 58.200 0.137 0.000 1.010 485 S CB -0.632 62.735 63.200 0.279 0.000 0.891 485 S HN 0.274 nan 8.310 nan 0.000 0.442 486 L N 1.621 122.765 121.223 -0.132 0.000 2.021 486 L HA -0.109 4.230 4.340 -0.001 0.000 0.215 486 L C 2.377 179.178 176.870 -0.114 0.000 1.074 486 L CA 2.242 56.807 54.840 -0.458 0.000 0.760 486 L CB -1.173 40.002 42.059 -1.474 0.000 0.889 486 L HN 0.613 nan 8.230 nan 0.000 0.433 487 W N 0.206 121.356 121.300 -0.251 0.000 2.335 487 W HA -0.250 4.409 4.660 -0.001 0.000 0.311 487 W C 2.355 178.886 176.519 0.020 0.000 1.213 487 W CA 2.115 59.383 57.345 -0.128 0.000 1.274 487 W CB -0.436 28.790 29.460 -0.391 0.000 1.148 487 W HN 0.336 nan 8.180 nan 0.000 0.498 488 S N 0.587 116.372 115.700 0.142 0.000 2.419 488 S HA -0.174 4.296 4.470 -0.001 0.000 0.233 488 S C 1.229 175.851 174.600 0.038 0.000 1.016 488 S CA 1.433 59.687 58.200 0.090 0.000 0.974 488 S CB -0.336 62.932 63.200 0.113 0.000 0.786 488 S HN 0.394 nan 8.310 nan 0.000 0.492 489 E N 0.931 121.174 120.200 0.072 0.000 2.481 489 E HA 0.088 4.438 4.350 -0.001 0.000 0.195 489 E C 1.069 177.663 176.600 -0.011 0.000 1.047 489 E CA 0.297 56.751 56.400 0.089 0.000 0.867 489 E CB 0.013 29.864 29.700 0.252 0.000 0.858 489 E HN 0.542 nan 8.360 nan 0.000 0.513 490 N N -0.561 118.059 118.700 -0.134 0.000 2.419 490 N HA 0.093 4.832 4.740 -0.001 0.000 0.216 490 N C -0.235 174.804 175.510 -0.785 0.000 1.118 490 N CA 0.178 52.997 53.050 -0.385 0.000 0.850 490 N CB 0.775 39.053 38.487 -0.349 0.000 1.292 490 N HN -0.061 nan 8.380 nan 0.000 0.467 491 F N 1.007 120.593 119.950 -0.608 0.000 2.522 491 F HA 0.257 4.784 4.527 -0.001 0.000 0.324 491 F C 1.841 177.462 175.800 -0.298 0.000 1.077 491 F CA -0.838 56.784 58.000 -0.630 0.000 0.944 491 F CB 1.393 39.649 39.000 -1.240 0.000 1.175 491 F HN -0.129 nan 8.300 nan 0.000 0.468 492 T N -1.714 112.853 114.554 0.022 0.000 2.614 492 T HA -0.062 4.287 4.350 -0.001 0.000 0.263 492 T C 0.284 175.064 174.700 0.133 0.000 1.055 492 T CA 0.940 63.080 62.100 0.065 0.000 1.162 492 T CB -0.231 68.680 68.868 0.073 0.000 0.863 492 T HN 0.405 nan 8.240 nan 0.000 0.414 493 E N 1.121 121.453 120.200 0.219 0.000 2.207 493 E HA 0.568 4.918 4.350 -0.001 0.000 0.270 493 E C -1.160 175.674 176.600 0.390 0.000 0.927 493 E CA -1.070 55.479 56.400 0.248 0.000 0.799 493 E CB 2.118 31.938 29.700 0.200 0.000 1.172 493 E HN 0.184 nan 8.360 nan 0.000 0.404 494 L N 3.964 125.365 121.223 0.297 0.000 2.319 494 L HA 0.307 4.647 4.340 -0.001 0.000 0.280 494 L C -2.241 174.723 176.870 0.156 0.000 1.099 494 L CA -1.367 53.604 54.840 0.219 0.000 0.828 494 L CB 0.262 42.365 42.059 0.073 0.000 1.150 494 L HN 0.300 nan 8.230 nan 0.000 0.442 495 P HA 0.188 nan 4.420 nan 0.000 0.276 495 P C -1.201 176.167 177.300 0.113 0.000 1.261 495 P CA -0.674 62.506 63.100 0.133 0.000 0.800 495 P CB 0.450 32.228 31.700 0.130 0.000 1.066 496 R N 1.645 122.190 120.500 0.074 0.000 2.296 496 R HA 0.321 4.660 4.340 -0.001 0.000 0.323 496 R C -0.366 175.928 176.300 -0.010 0.000 1.067 496 R CA -0.134 55.993 56.100 0.044 0.000 0.946 496 R CB -0.063 30.253 30.300 0.026 0.000 0.991 496 R HN 0.408 nan 8.270 nan 0.000 0.448 497 M N 6.015 125.593 119.600 -0.037 0.000 2.227 497 M HA 0.266 4.746 4.480 -0.001 0.000 0.335 497 M C -1.578 174.644 176.300 -0.130 0.000 1.053 497 M CA -0.803 54.381 55.300 -0.194 0.000 0.973 497 M CB 1.850 34.083 32.600 -0.611 0.000 1.623 497 M HN 0.371 nan 8.290 nan 0.000 0.434 498 V N 5.912 125.758 119.914 -0.112 0.000 2.357 498 V HA 0.349 4.468 4.120 -0.001 0.000 0.284 498 V C -0.194 175.872 176.094 -0.047 0.000 1.018 498 V CA -0.759 61.502 62.300 -0.066 0.000 0.841 498 V CB 1.670 33.466 31.823 -0.045 0.000 0.991 498 V HN 0.616 nan 8.190 nan 0.000 0.437 499 V N 8.634 128.535 119.914 -0.022 0.000 2.432 499 V HA 0.277 4.396 4.120 -0.001 0.000 0.271 499 V C -1.812 174.307 176.094 0.041 0.000 1.046 499 V CA -1.604 60.710 62.300 0.023 0.000 0.945 499 V CB 1.377 33.235 31.823 0.059 0.000 0.992 499 V HN 0.754 nan 8.190 nan 0.000 0.471 500 P HA 0.065 nan 4.420 nan 0.000 0.266 500 P C -0.040 177.340 177.300 0.133 0.000 1.195 500 P CA 0.013 63.156 63.100 0.072 0.000 0.768 500 P CB 0.594 32.333 31.700 0.065 0.000 0.838 501 E N 1.344 121.624 120.200 0.132 0.000 2.373 501 E HA 0.086 4.435 4.350 -0.001 0.000 0.267 501 E C -0.465 176.287 176.600 0.254 0.000 1.032 501 E CA -0.368 56.159 56.400 0.211 0.000 0.889 501 E CB 0.334 30.141 29.700 0.179 0.000 0.984 501 E HN 0.326 nan 8.360 nan 0.000 0.425 502 F N 3.543 123.611 119.950 0.195 0.000 2.456 502 F HA 0.202 4.728 4.527 -0.001 0.000 0.358 502 F C 0.018 175.930 175.800 0.186 0.000 1.095 502 F CA 0.174 58.276 58.000 0.170 0.000 1.216 502 F CB 0.518 39.625 39.000 0.178 0.000 1.125 502 F HN 0.124 nan 8.300 nan 0.000 0.549 503 K N 7.309 127.309 120.400 -0.667 0.000 2.471 503 K HA 0.079 4.398 4.320 -0.001 0.000 0.252 503 K C -0.959 175.182 176.600 -0.765 0.000 0.938 503 K CA -0.774 55.221 56.287 -0.487 0.000 0.796 503 K CB 1.232 33.616 32.500 -0.192 0.000 1.161 503 K HN 0.838 nan 8.250 nan 0.000 0.425 504 W N 3.322 124.271 121.300 -0.584 0.000 2.170 504 W HA 0.106 4.765 4.660 -0.001 0.000 0.342 504 W C -0.424 175.949 176.519 -0.244 0.000 1.294 504 W CA 0.835 57.969 57.345 -0.352 0.000 1.246 504 W CB 0.901 30.301 29.460 -0.100 0.000 1.156 504 W HN 0.694 nan 8.180 nan 0.000 0.572 505 S N 1.769 116.579 115.700 -1.482 0.000 2.595 505 S HA 0.200 4.670 4.470 -0.001 0.000 0.270 505 S C 0.141 173.927 174.600 -1.357 0.000 1.145 505 S CA -0.352 57.158 58.200 -1.149 0.000 0.825 505 S CB 1.546 64.252 63.200 -0.823 0.000 1.107 505 S HN 0.426 nan 8.310 nan 0.000 0.461 506 T N 1.533 115.656 114.554 -0.718 0.000 2.759 506 T HA -0.105 4.245 4.350 -0.001 0.000 0.269 506 T C 1.670 176.060 174.700 -0.516 0.000 1.042 506 T CA 1.789 63.611 62.100 -0.463 0.000 1.140 506 T CB -0.567 68.151 68.868 -0.249 0.000 0.864 506 T HN 0.729 nan 8.240 nan 0.000 0.455 507 K N 0.236 120.265 120.400 -0.619 0.000 2.189 507 K HA -0.264 4.056 4.320 -0.001 0.000 0.207 507 K C 1.843 178.163 176.600 -0.467 0.000 1.046 507 K CA 1.646 57.606 56.287 -0.545 0.000 0.928 507 K CB -0.109 32.008 32.500 -0.639 0.000 0.720 507 K HN 0.519 nan 8.250 nan 0.000 0.458 508 H N -0.197 118.584 119.070 -0.482 0.000 2.547 508 H HA 0.090 4.646 4.556 -0.001 0.000 0.272 508 H C 0.372 175.587 175.328 -0.189 0.000 0.971 508 H CA 0.022 55.838 56.048 -0.386 0.000 1.245 508 H CB -0.228 29.276 29.762 -0.431 0.000 1.440 508 H HN 0.272 nan 8.280 nan 0.000 0.540 509 Q N 0.912 120.642 119.800 -0.116 0.000 2.304 509 Q HA -0.118 4.221 4.340 -0.001 0.000 0.315 509 Q C -0.566 175.546 176.000 0.187 0.000 1.075 509 Q CA 0.167 56.097 55.803 0.212 0.000 0.988 509 Q CB 0.234 29.078 28.738 0.176 0.000 1.146 509 Q HN 0.328 nan 8.270 nan 0.000 0.383 510 Y N 3.590 123.978 120.300 0.148 0.000 2.650 510 Y HA -0.072 4.477 4.550 -0.001 0.000 0.331 510 Y C -0.138 175.793 175.900 0.051 0.000 1.165 510 Y CA 0.442 58.586 58.100 0.072 0.000 1.473 510 Y CB 0.345 38.864 38.460 0.099 0.000 1.224 510 Y HN 0.438 nan 8.280 nan 0.000 0.533 511 R N 5.991 126.404 120.500 -0.145 0.000 2.408 511 R HA 0.130 4.470 4.340 -0.001 0.000 0.308 511 R C -0.686 175.623 176.300 0.016 0.000 1.210 511 R CA -0.384 55.685 56.100 -0.052 0.000 1.115 511 R CB -0.413 29.801 30.300 -0.144 0.000 1.127 511 R HN 0.733 nan 8.270 nan 0.000 0.523 512 N N -0.439 118.423 118.700 0.271 0.000 2.443 512 N HA 0.266 5.005 4.740 -0.001 0.000 0.295 512 N C -0.901 174.707 175.510 0.165 0.000 1.076 512 N CA -0.831 52.409 53.050 0.317 0.000 0.919 512 N CB 1.988 40.736 38.487 0.436 0.000 1.176 512 N HN 0.111 nan 8.380 nan 0.000 0.487 513 V N 1.897 121.891 119.914 0.135 0.000 2.394 513 V HA 0.532 4.651 4.120 -0.001 0.000 0.282 513 V C -0.652 175.494 176.094 0.087 0.000 1.031 513 V CA -0.493 61.860 62.300 0.088 0.000 0.881 513 V CB 1.033 32.894 31.823 0.064 0.000 0.982 513 V HN 0.934 nan 8.190 nan 0.000 0.451 514 S N 8.214 123.957 115.700 0.072 0.000 2.448 514 S HA 0.740 5.210 4.470 -0.001 0.000 0.320 514 S C -0.807 173.822 174.600 0.048 0.000 1.071 514 S CA -0.704 57.532 58.200 0.061 0.000 1.113 514 S CB 0.726 63.961 63.200 0.059 0.000 0.972 514 S HN 0.622 nan 8.310 nan 0.000 0.465 515 L N 2.990 124.240 121.223 0.045 0.000 2.385 515 L HA 0.576 4.916 4.340 -0.001 0.000 0.273 515 L C -2.466 174.428 176.870 0.039 0.000 0.990 515 L CA -2.222 52.641 54.840 0.038 0.000 0.821 515 L CB 1.294 43.372 42.059 0.033 0.000 1.279 515 L HN 0.393 nan 8.230 nan 0.000 0.412 516 P HA 0.192 nan 4.420 nan 0.000 0.271 516 P C -0.646 176.685 177.300 0.051 0.000 1.220 516 P CA -0.292 62.838 63.100 0.050 0.000 0.768 516 P CB 1.074 32.802 31.700 0.047 0.000 0.848 517 V N -0.137 119.821 119.914 0.073 0.000 2.547 517 V HA 0.811 4.931 4.120 -0.001 0.000 0.299 517 V C 0.241 176.384 176.094 0.081 0.000 1.040 517 V CA -1.349 60.976 62.300 0.042 0.000 0.913 517 V CB 1.075 32.900 31.823 0.003 0.000 0.992 517 V HN 0.721 nan 8.190 nan 0.000 0.449 518 A N 3.014 125.834 122.820 0.000 0.000 2.332 518 A HA 0.691 5.010 4.320 -0.001 0.000 0.258 518 A C -0.344 177.160 177.584 -0.134 0.000 1.087 518 A CA -0.140 51.916 52.037 0.032 0.000 0.802 518 A CB -0.079 18.919 19.000 -0.004 0.000 1.042 518 A HN 1.078 nan 8.150 nan 0.000 0.489 519 H N -0.152 118.910 119.070 -0.013 0.000 2.589 519 H HA 0.400 4.955 4.556 -0.001 0.000 0.351 519 H C -0.377 174.940 175.328 -0.018 0.000 1.074 519 H CA -0.294 55.745 56.048 -0.014 0.000 1.203 519 H CB 1.720 31.475 29.762 -0.012 0.000 1.558 519 H HN 0.561 nan 8.280 nan 0.000 0.522 520 S N 2.458 118.183 115.700 0.042 0.000 2.498 520 S HA 0.028 4.498 4.470 -0.001 0.000 0.281 520 S C -0.070 174.548 174.600 0.030 0.000 1.265 520 S CA 0.033 58.244 58.200 0.019 0.000 1.071 520 S CB -0.064 63.133 63.200 -0.005 0.000 0.894 520 S HN 0.509 nan 8.310 nan 0.000 0.491 521 D N 1.772 122.178 120.400 0.010 0.000 2.408 521 D HA 0.462 5.101 4.640 -0.001 0.000 0.243 521 D C 0.349 176.642 176.300 -0.012 0.000 1.075 521 D CA -0.720 53.279 54.000 -0.002 0.000 0.832 521 D CB 1.402 42.191 40.800 -0.019 0.000 1.162 521 D HN 0.457 nan 8.370 nan 0.000 0.515 522 A N 4.442 127.257 122.820 -0.009 0.000 2.263 522 A HA -0.023 4.297 4.320 -0.001 0.000 0.205 522 A C 0.994 178.568 177.584 -0.016 0.000 1.226 522 A CA 0.498 52.529 52.037 -0.010 0.000 0.810 522 A CB -0.234 18.763 19.000 -0.006 0.000 0.784 522 A HN 0.437 nan 8.150 nan 0.000 0.486 523 R N -0.981 119.504 120.500 -0.025 0.000 2.536 523 R HA 0.311 4.650 4.340 -0.001 0.000 0.279 523 R C 1.084 177.363 176.300 -0.036 0.000 1.001 523 R CA -0.205 55.876 56.100 -0.032 0.000 1.027 523 R CB 0.711 30.983 30.300 -0.047 0.000 1.096 523 R HN 0.554 nan 8.270 nan 0.000 0.502 524 Q N 1.504 121.287 119.800 -0.029 0.000 2.089 524 Q HA -0.005 4.335 4.340 -0.001 0.000 0.195 524 Q C -0.297 175.681 176.000 -0.037 0.000 0.963 524 Q CA 1.018 56.806 55.803 -0.024 0.000 0.834 524 Q CB 0.412 29.145 28.738 -0.008 0.000 0.906 524 Q HN 0.454 nan 8.270 nan 0.000 0.452 525 N N 0.845 119.520 118.700 -0.043 0.000 2.405 525 N HA 0.181 4.920 4.740 -0.001 0.000 0.299 525 N C -2.122 173.289 175.510 -0.165 0.000 1.075 525 N CA -1.415 51.597 53.050 -0.064 0.000 0.884 525 N CB 1.428 39.920 38.487 0.009 0.000 1.194 525 N HN 0.087 nan 8.380 nan 0.000 0.491 526 P HA -0.015 nan 4.420 nan 0.000 0.215 526 P C -0.374 176.439 177.300 -0.813 0.000 1.153 526 P CA 1.526 64.229 63.100 -0.661 0.000 0.853 526 P CB 0.229 31.329 31.700 -1.000 0.000 0.788 527 F N -1.558 118.286 119.950 -0.177 0.000 2.664 527 F HA 0.448 4.975 4.527 -0.001 0.000 0.329 527 F C 0.354 175.856 175.800 -0.497 0.000 1.090 527 F CA -1.398 56.391 58.000 -0.353 0.000 0.978 527 F CB 0.224 38.912 39.000 -0.519 0.000 1.378 527 F HN -0.394 nan 8.300 nan 0.000 0.495 528 D N 0.218 120.455 120.400 -0.272 0.000 2.181 528 D HA 0.537 5.177 4.640 -0.001 0.000 0.248 528 D C -0.936 175.078 176.300 -0.477 0.000 1.020 528 D CA 0.143 53.983 54.000 -0.268 0.000 0.891 528 D CB 1.453 42.196 40.800 -0.095 0.000 1.187 528 D HN 0.105 nan 8.370 nan 0.000 0.443 529 F N 0.000 119.989 119.950 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 58.027 58.000 0.044 0.000 1.383 529 F CB 0.000 39.029 39.000 0.048 0.000 1.145 529 F HN 0.000 nan 8.300 nan 0.000 0.574