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 2pqw_1_A DATA FIRST_RESID 206 DATA SEQUENCE WSWESYLEEQ KAITAPVSLF QDSQAVTHNK NGFKLGMKLE GIDPQHPSMY DATA SEQUENCE FILTVAEVCG YRLRLHFDGY SECHDFWVNA NSPDIHPAGW FEKTGHKLQP DATA SEQUENCE PKGYKEEEFS WSQYLRSTRA QAAPKHLFVS QSHSPPPLGF QVGMKLEAVD DATA SEQUENCE RMNPSLVCVA SVTDVVDSRF LVHFDNWDDT YDYWCDPSSP YIHPVGWCQK DATA SEQUENCE QGKPLTPPQD YPDPDNFCWE KYLEETGASA VPTWAFKVRP PHSFLVNMKL DATA SEQUENCE EAVDRRNPAL IRVASVEDVE DHRIKIHFDG WSHGYDFWID ADHPDIHPAG DATA SEQUENCE WCSKTGHPLQ PPLGP 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 206 W HA 0.000 nan 4.660 nan 0.000 0.303 206 W C 0.000 176.479 176.519 -0.066 0.000 1.175 206 W CA 0.000 57.299 57.345 -0.077 0.000 1.226 206 W CB 0.000 29.375 29.460 -0.141 0.000 1.126 207 S N 2.780 118.072 115.700 -0.679 0.000 2.569 207 S HA 0.426 4.896 4.470 0.001 0.000 0.280 207 S C 0.018 174.037 174.600 -0.969 0.000 1.111 207 S CA -0.773 57.129 58.200 -0.498 0.000 0.887 207 S CB 1.310 64.395 63.200 -0.191 0.000 1.095 207 S HN 0.688 nan 8.310 nan 0.000 0.476 208 W N 1.305 122.332 121.300 -0.455 0.000 2.335 208 W HA -0.068 4.592 4.660 0.001 0.000 0.311 208 W C 2.093 178.506 176.519 -0.177 0.000 1.213 208 W CA 1.767 58.967 57.345 -0.242 0.000 1.274 208 W CB -0.187 29.314 29.460 0.069 0.000 1.148 208 W HN 0.838 nan 8.180 nan 0.000 0.498 209 E N -0.363 119.903 120.200 0.109 0.000 2.070 209 E HA -0.218 4.132 4.350 0.001 0.000 0.197 209 E C 2.113 178.703 176.600 -0.016 0.000 1.004 209 E CA 2.068 58.500 56.400 0.053 0.000 0.805 209 E CB -0.997 28.717 29.700 0.024 0.000 0.744 209 E HN 0.028 nan 8.360 nan 0.000 0.451 210 S N -0.497 115.135 115.700 -0.113 0.000 2.355 210 S HA -0.144 4.326 4.470 0.001 0.000 0.222 210 S C 1.747 176.281 174.600 -0.111 0.000 1.031 210 S CA 1.045 59.166 58.200 -0.132 0.000 0.993 210 S CB -0.411 62.669 63.200 -0.198 0.000 0.859 210 S HN 0.328 nan 8.310 nan 0.000 0.453 211 Y N 2.406 122.490 120.300 -0.360 0.000 2.114 211 Y HA -0.060 4.490 4.550 0.001 0.000 0.284 211 Y C 1.917 177.822 175.900 0.009 0.000 1.143 211 Y CA 1.275 59.242 58.100 -0.222 0.000 1.135 211 Y CB -0.644 37.595 38.460 -0.367 0.000 0.980 211 Y HN 0.130 nan 8.280 nan 0.000 0.499 212 L N 0.165 121.456 121.223 0.113 0.000 2.129 212 L HA -0.245 4.095 4.340 0.001 0.000 0.212 212 L C 2.406 179.261 176.870 -0.026 0.000 1.087 212 L CA 1.871 56.759 54.840 0.080 0.000 0.757 212 L CB -0.615 41.561 42.059 0.196 0.000 0.896 212 L HN 0.286 nan 8.230 nan 0.000 0.434 213 E N 0.768 120.949 120.200 -0.031 0.000 2.047 213 E HA -0.228 4.122 4.350 0.001 0.000 0.191 213 E C 1.984 178.545 176.600 -0.066 0.000 0.987 213 E CA 1.416 57.792 56.400 -0.040 0.000 0.799 213 E CB 0.059 29.740 29.700 -0.032 0.000 0.752 213 E HN 0.441 nan 8.360 nan 0.000 0.449 214 E N -0.587 119.553 120.200 -0.101 0.000 2.208 214 E HA -0.084 4.266 4.350 0.001 0.000 0.193 214 E C 1.664 178.182 176.600 -0.136 0.000 0.988 214 E CA 0.712 57.053 56.400 -0.098 0.000 0.828 214 E CB 0.176 29.832 29.700 -0.073 0.000 0.763 214 E HN 0.222 nan 8.360 nan 0.000 0.478 215 Q N 0.091 119.751 119.800 -0.233 0.000 2.319 215 Q HA 0.102 4.443 4.340 0.001 0.000 0.202 215 Q C -0.097 175.841 176.000 -0.104 0.000 0.896 215 Q CA 0.071 55.737 55.803 -0.229 0.000 0.942 215 Q CB 0.642 29.092 28.738 -0.481 0.000 1.083 215 Q HN 0.134 nan 8.270 nan 0.000 0.510 216 K N 0.024 120.379 120.400 -0.075 0.000 3.012 216 K HA -0.220 4.100 4.320 0.001 0.000 0.259 216 K C -0.137 176.457 176.600 -0.010 0.000 0.989 216 K CA 0.548 56.817 56.287 -0.031 0.000 0.728 216 K CB -1.229 31.258 32.500 -0.021 0.000 1.260 216 K HN 0.301 nan 8.250 nan 0.000 0.480 217 A N 0.534 123.352 122.820 -0.004 0.000 2.312 217 A HA 0.902 5.223 4.320 0.001 0.000 0.310 217 A C -0.080 177.540 177.584 0.060 0.000 1.139 217 A CA -0.785 51.274 52.037 0.037 0.000 0.886 217 A CB 0.854 19.889 19.000 0.058 0.000 1.350 217 A HN 0.387 nan 8.150 nan 0.000 0.479 218 I N -2.364 118.251 120.570 0.075 0.000 2.828 218 I HA 0.706 4.876 4.170 0.001 0.000 0.302 218 I C -0.034 176.121 176.117 0.063 0.000 1.101 218 I CA -0.617 60.718 61.300 0.057 0.000 1.031 218 I CB 2.300 40.319 38.000 0.033 0.000 1.231 218 I HN 0.623 nan 8.210 nan 0.000 0.427 219 T N 1.865 116.416 114.554 -0.005 0.000 2.910 219 T HA 0.645 4.995 4.350 0.001 0.000 0.293 219 T C 0.509 175.223 174.700 0.024 0.000 1.015 219 T CA -0.462 61.604 62.100 -0.057 0.000 1.094 219 T CB 1.196 69.909 68.868 -0.259 0.000 0.968 219 T HN 0.983 nan 8.240 nan 0.000 0.521 220 A N 4.051 126.937 122.820 0.110 0.000 2.561 220 A HA 0.377 4.698 4.320 0.001 0.000 0.251 220 A C -2.065 175.599 177.584 0.133 0.000 1.062 220 A CA -0.976 51.134 52.037 0.122 0.000 0.761 220 A CB -1.028 18.146 19.000 0.290 0.000 0.986 220 A HN 0.693 nan 8.150 nan 0.000 0.510 221 P HA 0.110 nan 4.420 nan 0.000 0.268 221 P C 1.199 178.585 177.300 0.144 0.000 1.204 221 P CA -0.341 62.780 63.100 0.034 0.000 0.768 221 P CB 0.568 32.252 31.700 -0.027 0.000 0.842 222 V N 2.457 122.450 119.914 0.132 0.000 2.428 222 V HA -0.316 3.804 4.120 0.001 0.000 0.255 222 V C 2.119 178.333 176.094 0.200 0.000 1.080 222 V CA 2.760 65.158 62.300 0.163 0.000 1.083 222 V CB -1.523 30.324 31.823 0.039 0.000 0.665 222 V HN 0.732 nan 8.190 nan 0.000 0.461 223 S N -0.720 115.031 115.700 0.084 0.000 2.515 223 S HA 0.049 4.519 4.470 0.001 0.000 0.231 223 S C 1.671 176.258 174.600 -0.022 0.000 0.987 223 S CA 0.839 59.061 58.200 0.037 0.000 0.936 223 S CB -0.410 62.792 63.200 0.004 0.000 0.766 223 S HN 0.587 nan 8.310 nan 0.000 0.528 224 L N -0.596 120.556 121.223 -0.119 0.000 2.418 224 L HA 0.308 4.648 4.340 0.001 0.000 0.218 224 L C 0.256 176.901 176.870 -0.375 0.000 1.125 224 L CA 0.204 54.781 54.840 -0.438 0.000 0.835 224 L CB -0.273 41.157 42.059 -1.048 0.000 0.953 224 L HN 0.260 nan 8.230 nan 0.000 0.454 225 F N -0.201 119.715 119.950 -0.056 0.000 2.370 225 F HA 0.224 4.751 4.527 0.000 0.000 0.324 225 F C 0.961 176.798 175.800 0.062 0.000 1.116 225 F CA -0.840 57.209 58.000 0.081 0.000 1.123 225 F CB 0.453 39.505 39.000 0.085 0.000 1.238 225 F HN -0.112 nan 8.300 nan 0.000 0.536 226 Q N 1.270 121.234 119.800 0.273 0.000 2.421 226 Q HA -0.002 4.339 4.340 0.001 0.000 0.255 226 Q C 0.672 176.776 176.000 0.173 0.000 1.013 226 Q CA 0.016 55.927 55.803 0.179 0.000 0.895 226 Q CB 0.556 29.381 28.738 0.144 0.000 1.271 226 Q HN 0.610 nan 8.270 nan 0.000 0.460 227 D N 0.829 121.305 120.400 0.127 0.000 2.149 227 D HA -0.177 4.463 4.640 0.001 0.000 0.194 227 D C 1.712 178.079 176.300 0.112 0.000 1.001 227 D CA 2.129 56.191 54.000 0.104 0.000 0.849 227 D CB -0.052 40.801 40.800 0.088 0.000 0.939 227 D HN 0.635 nan 8.370 nan 0.000 0.449 228 S N 0.057 115.833 115.700 0.126 0.000 2.423 228 S HA -0.164 4.306 4.470 0.001 0.000 0.231 228 S C 1.854 176.567 174.600 0.188 0.000 1.014 228 S CA 0.752 59.044 58.200 0.153 0.000 0.965 228 S CB -0.353 62.926 63.200 0.133 0.000 0.785 228 S HN 0.320 nan 8.310 nan 0.000 0.495 229 Q N 0.766 120.660 119.800 0.156 0.000 2.245 229 Q HA 0.240 4.581 4.340 0.001 0.000 0.201 229 Q C 2.366 178.426 176.000 0.099 0.000 0.955 229 Q CA 1.136 57.008 55.803 0.116 0.000 0.870 229 Q CB -0.286 28.534 28.738 0.137 0.000 0.945 229 Q HN 0.773 nan 8.270 nan 0.000 0.461 230 A N 0.327 123.211 122.820 0.106 0.000 1.997 230 A HA 0.074 4.395 4.320 0.001 0.000 0.212 230 A C 1.031 178.689 177.584 0.123 0.000 1.178 230 A CA -0.175 51.899 52.037 0.062 0.000 0.698 230 A CB 0.004 19.024 19.000 0.033 0.000 0.842 230 A HN 0.202 nan 8.150 nan 0.000 0.458 231 V N 2.300 122.253 119.914 0.065 0.000 2.557 231 V HA 0.184 4.304 4.120 0.001 0.000 0.301 231 V C 1.358 177.308 176.094 -0.240 0.000 1.026 231 V CA 1.585 63.796 62.300 -0.147 0.000 1.137 231 V CB 0.959 32.681 31.823 -0.168 0.000 0.917 231 V HN 0.670 nan 8.190 nan 0.000 0.484 232 T N 1.892 116.213 114.554 -0.389 0.000 2.958 232 T HA 0.116 4.466 4.350 0.001 0.000 0.256 232 T C 1.224 175.713 174.700 -0.351 0.000 0.983 232 T CA 0.699 62.533 62.100 -0.444 0.000 0.924 232 T CB -0.317 68.348 68.868 -0.338 0.000 1.136 232 T HN 0.912 nan 8.240 nan 0.000 0.506 233 H N 0.295 119.234 119.070 -0.217 0.000 2.539 233 H HA 0.323 4.879 4.556 0.000 0.000 0.267 233 H C -0.380 174.862 175.328 -0.143 0.000 0.982 233 H CA -0.711 55.246 56.048 -0.152 0.000 1.146 233 H CB -0.114 29.597 29.762 -0.085 0.000 1.382 233 H HN 0.130 nan 8.280 nan 0.000 0.577 234 N N 2.478 121.200 118.700 0.038 0.000 2.488 234 N HA 0.072 4.812 4.740 0.001 0.000 0.274 234 N C -0.297 175.238 175.510 0.042 0.000 1.111 234 N CA -0.187 52.901 53.050 0.062 0.000 0.974 234 N CB 1.419 39.957 38.487 0.086 0.000 1.089 234 N HN 0.149 nan 8.380 nan 0.000 0.465 235 K N 1.187 121.652 120.400 0.109 0.000 2.295 235 K HA 0.121 4.441 4.320 0.001 0.000 0.270 235 K C 0.250 176.987 176.600 0.228 0.000 1.011 235 K CA -0.275 56.085 56.287 0.121 0.000 0.953 235 K CB 0.215 32.755 32.500 0.066 0.000 0.956 235 K HN 0.360 nan 8.250 nan 0.000 0.477 236 N N 1.196 120.029 118.700 0.223 0.000 2.415 236 N HA 0.118 4.858 4.740 0.001 0.000 0.246 236 N C 0.451 176.003 175.510 0.071 0.000 1.078 236 N CA 0.027 53.186 53.050 0.183 0.000 0.942 236 N CB 0.801 39.392 38.487 0.174 0.000 1.140 236 N HN 0.658 nan 8.380 nan 0.000 0.501 237 G N 2.570 111.347 108.800 -0.038 0.000 2.985 237 G HA2 0.019 3.979 3.960 0.001 0.000 0.209 237 G HA3 0.019 3.979 3.960 0.001 0.000 0.209 237 G C 0.215 174.949 174.900 -0.276 0.000 1.165 237 G CA -0.223 44.789 45.100 -0.147 0.000 0.776 237 G HN 0.459 nan 8.290 nan 0.000 0.541 238 F N 1.508 121.375 119.950 -0.139 0.000 2.484 238 F HA 0.374 4.901 4.527 0.000 0.000 0.360 238 F C 0.724 176.471 175.800 -0.089 0.000 1.101 238 F CA 0.028 57.939 58.000 -0.147 0.000 1.251 238 F CB 1.020 39.904 39.000 -0.193 0.000 1.132 238 F HN -0.239 nan 8.300 nan 0.000 0.570 239 K N 3.721 124.181 120.400 0.100 0.000 2.318 239 K HA 0.440 4.761 4.320 0.001 0.000 0.249 239 K C -0.644 175.984 176.600 0.046 0.000 0.942 239 K CA -0.942 55.374 56.287 0.049 0.000 0.808 239 K CB 2.127 34.637 32.500 0.016 0.000 1.189 239 K HN 0.515 nan 8.250 nan 0.000 0.428 240 L N 1.258 122.492 121.223 0.018 0.000 2.615 240 L HA -0.095 4.245 4.340 0.001 0.000 0.284 240 L C 1.455 178.332 176.870 0.011 0.000 1.237 240 L CA 1.323 56.163 54.840 -0.001 0.000 0.905 240 L CB -0.449 41.602 42.059 -0.012 0.000 1.149 240 L HN 1.087 nan 8.230 nan 0.000 0.499 241 G N 2.629 111.435 108.800 0.010 0.000 2.234 241 G HA2 -0.316 3.644 3.960 0.001 0.000 0.260 241 G HA3 -0.316 3.644 3.960 0.001 0.000 0.260 241 G C 0.386 175.327 174.900 0.069 0.000 0.987 241 G CA -0.040 45.079 45.100 0.032 0.000 0.625 241 G HN 0.505 nan 8.290 nan 0.000 0.532 242 M N 0.924 120.572 119.600 0.080 0.000 2.248 242 M HA 0.258 4.738 4.480 0.001 0.000 0.345 242 M C 0.754 177.153 176.300 0.165 0.000 1.243 242 M CA 0.921 56.291 55.300 0.118 0.000 1.090 242 M CB 0.441 33.123 32.600 0.136 0.000 1.683 242 M HN 0.118 nan 8.290 nan 0.000 0.450 243 K N 3.859 124.383 120.400 0.207 0.000 2.156 243 K HA 0.850 5.170 4.320 0.001 0.000 0.250 243 K C -0.908 175.852 176.600 0.267 0.000 0.955 243 K CA -0.701 55.773 56.287 0.313 0.000 0.855 243 K CB 1.671 34.479 32.500 0.512 0.000 1.101 243 K HN 0.604 nan 8.250 nan 0.000 0.434 244 L N -2.162 119.269 121.223 0.346 0.000 2.963 244 L HA 0.528 4.868 4.340 0.001 0.000 0.273 244 L C -1.467 175.606 176.870 0.338 0.000 1.078 244 L CA -1.210 53.778 54.840 0.247 0.000 0.970 244 L CB 1.486 43.752 42.059 0.346 0.000 1.564 244 L HN 0.450 nan 8.230 nan 0.000 0.381 245 E N -0.713 119.621 120.200 0.224 0.000 2.227 245 E HA 0.795 5.146 4.350 0.001 0.000 0.268 245 E C -0.727 175.971 176.600 0.164 0.000 0.907 245 E CA -0.825 55.737 56.400 0.269 0.000 0.786 245 E CB 2.275 32.196 29.700 0.369 0.000 1.191 245 E HN 0.965 nan 8.360 nan 0.000 0.411 246 G N 1.197 110.140 108.800 0.238 0.000 2.646 246 G HA2 0.430 4.390 3.960 0.001 0.000 0.291 246 G HA3 0.430 4.390 3.960 0.001 0.000 0.291 246 G C -1.038 174.006 174.900 0.240 0.000 1.445 246 G CA -0.892 44.310 45.100 0.171 0.000 0.814 246 G HN 0.416 nan 8.290 nan 0.000 0.495 247 I N 1.031 121.652 120.570 0.085 0.000 2.648 247 I HA 0.077 4.248 4.170 0.001 0.000 0.284 247 I C 0.047 176.149 176.117 -0.025 0.000 1.153 247 I CA -0.131 61.136 61.300 -0.055 0.000 1.426 247 I CB 1.013 38.937 38.000 -0.128 0.000 1.381 247 I HN 0.371 nan 8.210 nan 0.000 0.571 248 D N 8.819 129.265 120.400 0.077 0.000 2.339 248 D HA 0.123 4.764 4.640 0.001 0.000 0.256 248 D C -1.720 174.488 176.300 -0.153 0.000 1.214 248 D CA -2.179 51.836 54.000 0.025 0.000 0.877 248 D CB 1.374 42.240 40.800 0.111 0.000 1.111 248 D HN 0.162 nan 8.370 nan 0.000 0.478 249 P HA -0.139 nan 4.420 nan 0.000 0.221 249 P C 0.922 178.099 177.300 -0.205 0.000 1.145 249 P CA 1.001 63.913 63.100 -0.313 0.000 0.795 249 P CB 0.308 31.735 31.700 -0.456 0.000 0.775 250 Q N -1.809 117.854 119.800 -0.228 0.000 2.354 250 Q HA -0.010 4.330 4.340 0.001 0.000 0.203 250 Q C 0.201 175.890 176.000 -0.518 0.000 0.933 250 Q CA 1.001 56.604 55.803 -0.333 0.000 0.901 250 Q CB -0.270 28.258 28.738 -0.350 0.000 1.007 250 Q HN 0.532 nan 8.270 nan 0.000 0.495 251 H N -0.432 118.586 119.070 -0.086 0.000 2.488 251 H HA 0.205 4.762 4.556 0.000 0.000 0.237 251 H C -1.907 173.432 175.328 0.019 0.000 1.395 251 H CA -1.530 54.505 56.048 -0.022 0.000 1.491 251 H CB 1.167 30.929 29.762 -0.001 0.000 1.567 251 H HN -0.040 nan 8.280 nan 0.000 0.508 252 P HA -0.141 nan 4.420 nan 0.000 0.231 252 P C 1.300 178.722 177.300 0.202 0.000 1.158 252 P CA 1.017 64.221 63.100 0.174 0.000 0.763 252 P CB 0.348 32.172 31.700 0.208 0.000 0.805 253 S N -2.714 113.046 115.700 0.101 0.000 2.524 253 S HA 0.138 4.608 4.470 0.001 0.000 0.216 253 S C 0.898 175.495 174.600 -0.004 0.000 0.987 253 S CA -0.024 58.214 58.200 0.065 0.000 0.909 253 S CB -0.543 62.693 63.200 0.061 0.000 0.781 253 S HN -0.028 nan 8.310 nan 0.000 0.521 254 M N 1.367 120.951 119.600 -0.026 0.000 2.404 254 M HA 0.480 4.960 4.480 0.001 0.000 0.338 254 M C -1.550 174.676 176.300 -0.123 0.000 1.150 254 M CA -0.464 54.833 55.300 -0.005 0.000 1.016 254 M CB 1.104 33.809 32.600 0.175 0.000 1.672 254 M HN 0.085 nan 8.290 nan 0.000 0.448 255 Y N 1.116 121.502 120.300 0.144 0.000 2.393 255 Y HA 0.658 5.208 4.550 0.000 0.000 0.341 255 Y C -0.830 175.026 175.900 -0.074 0.000 0.988 255 Y CA -0.436 57.768 58.100 0.174 0.000 1.078 255 Y CB 1.681 40.282 38.460 0.234 0.000 1.203 255 Y HN 0.492 nan 8.280 nan 0.000 0.453 256 F N 1.799 121.852 119.950 0.173 0.000 2.603 256 F HA 0.566 5.093 4.527 0.000 0.000 0.317 256 F C -0.473 175.330 175.800 0.005 0.000 1.066 256 F CA -1.133 56.902 58.000 0.059 0.000 0.941 256 F CB 1.441 40.558 39.000 0.195 0.000 1.291 256 F HN 0.209 nan 8.300 nan 0.000 0.472 257 I N 3.581 124.195 120.570 0.074 0.000 2.471 257 I HA 0.193 4.363 4.170 0.001 0.000 0.286 257 I C -0.683 175.507 176.117 0.122 0.000 1.079 257 I CA 0.333 61.667 61.300 0.057 0.000 1.398 257 I CB 0.211 38.054 38.000 -0.261 0.000 1.403 257 I HN 0.227 nan 8.210 nan 0.000 0.530 258 L N 5.825 127.130 121.223 0.137 0.000 2.370 258 L HA 0.621 4.961 4.340 0.001 0.000 0.266 258 L C -0.415 176.513 176.870 0.097 0.000 1.002 258 L CA -0.586 54.253 54.840 -0.001 0.000 0.818 258 L CB 2.270 44.241 42.059 -0.146 0.000 1.325 258 L HN 0.459 nan 8.230 nan 0.000 0.418 259 T N 0.851 115.441 114.554 0.060 0.000 2.861 259 T HA 0.347 4.698 4.350 0.001 0.000 0.287 259 T C -0.277 174.407 174.700 -0.026 0.000 1.003 259 T CA -0.486 61.669 62.100 0.092 0.000 0.977 259 T CB 2.164 71.131 68.868 0.165 0.000 0.996 259 T HN 0.194 nan 8.240 nan 0.000 0.448 260 V N 3.260 123.152 119.914 -0.036 0.000 2.434 260 V HA 0.213 4.333 4.120 0.001 0.000 0.281 260 V C 1.260 177.284 176.094 -0.116 0.000 1.005 260 V CA 0.358 62.587 62.300 -0.117 0.000 1.089 260 V CB 0.012 31.806 31.823 -0.047 0.000 0.978 260 V HN 1.153 nan 8.190 nan 0.000 0.474 261 A N 4.341 127.042 122.820 -0.198 0.000 2.063 261 A HA 0.304 4.625 4.320 0.001 0.000 0.211 261 A C 0.794 178.261 177.584 -0.195 0.000 1.177 261 A CA 0.398 52.322 52.037 -0.190 0.000 0.759 261 A CB 0.260 19.132 19.000 -0.213 0.000 0.857 261 A HN 0.782 nan 8.150 nan 0.000 0.468 262 E N -1.339 118.706 120.200 -0.259 0.000 2.380 262 E HA 0.511 4.861 4.350 0.001 0.000 0.281 262 E C -2.188 174.317 176.600 -0.158 0.000 0.999 262 E CA -0.492 55.795 56.400 -0.189 0.000 0.800 262 E CB 2.111 31.684 29.700 -0.212 0.000 1.228 262 E HN -0.034 nan 8.360 nan 0.000 0.436 263 V N 2.222 122.137 119.914 0.002 0.000 2.638 263 V HA 0.497 4.617 4.120 0.001 0.000 0.306 263 V C -0.950 175.244 176.094 0.167 0.000 1.052 263 V CA -0.764 61.586 62.300 0.083 0.000 0.885 263 V CB 1.591 33.444 31.823 0.050 0.000 0.999 263 V HN 0.806 nan 8.190 nan 0.000 0.424 264 C N 4.955 124.412 119.300 0.261 0.000 2.442 264 C HA 0.741 5.201 4.460 0.001 0.000 0.335 264 C C 1.148 176.199 174.990 0.103 0.000 1.134 264 C CA 0.519 59.593 59.018 0.093 0.000 1.344 264 C CB -0.331 27.371 27.740 -0.064 0.000 1.956 264 C HN 1.554 nan 8.230 nan 0.000 0.438 265 G N 4.678 113.501 108.800 0.038 0.000 2.651 265 G HA2 -0.372 3.588 3.960 0.001 0.000 0.315 265 G HA3 -0.372 3.588 3.960 0.001 0.000 0.315 265 G C 0.358 175.332 174.900 0.122 0.000 1.258 265 G CA 1.251 46.378 45.100 0.045 0.000 1.002 265 G HN 1.127 nan 8.290 nan 0.000 0.551 266 Y N 3.825 124.070 120.300 -0.091 0.000 2.462 266 Y HA 0.447 4.998 4.550 0.001 0.000 0.293 266 Y C 1.607 177.586 175.900 0.132 0.000 1.195 266 Y CA 0.458 58.540 58.100 -0.030 0.000 1.276 266 Y CB -0.076 38.279 38.460 -0.176 0.000 1.082 266 Y HN 0.360 nan 8.280 nan 0.000 0.514 267 R N 0.576 121.200 120.500 0.207 0.000 2.832 267 R HA 0.706 5.046 4.340 0.001 0.000 0.271 267 R C -1.427 175.038 176.300 0.275 0.000 0.996 267 R CA -1.086 55.173 56.100 0.266 0.000 0.977 267 R CB 2.031 32.587 30.300 0.425 0.000 1.168 267 R HN 0.151 nan 8.270 nan 0.000 0.482 268 L N -1.853 119.473 121.223 0.171 0.000 2.434 268 L HA 0.673 5.013 4.340 0.001 0.000 0.260 268 L C -0.760 175.815 176.870 -0.493 0.000 0.983 268 L CA -1.126 53.639 54.840 -0.125 0.000 0.820 268 L CB 2.246 44.102 42.059 -0.337 0.000 1.361 268 L HN 0.457 nan 8.230 nan 0.000 0.410 269 R N 2.403 122.299 120.500 -1.005 0.000 2.265 269 R HA 0.726 5.066 4.340 0.001 0.000 0.319 269 R C -1.422 174.404 176.300 -0.790 0.000 1.006 269 R CA -0.477 54.834 56.100 -1.315 0.000 0.880 269 R CB 0.983 30.279 30.300 -1.672 0.000 1.077 269 R HN 0.771 nan 8.270 nan 0.000 0.454 270 L N 3.504 124.204 121.223 -0.870 0.000 2.325 270 L HA 0.415 4.755 4.340 0.001 0.000 0.278 270 L C -0.440 176.108 176.870 -0.537 0.000 1.023 270 L CA -0.964 53.423 54.840 -0.754 0.000 0.811 270 L CB 1.623 43.037 42.059 -1.075 0.000 1.249 270 L HN 0.652 nan 8.230 nan 0.000 0.431 271 H N 1.776 120.628 119.070 -0.363 0.000 2.538 271 H HA 0.444 5.001 4.556 0.000 0.000 0.353 271 H C -1.343 173.963 175.328 -0.037 0.000 1.109 271 H CA -0.628 55.349 56.048 -0.118 0.000 1.192 271 H CB 1.187 30.918 29.762 -0.052 0.000 1.555 271 H HN 0.283 nan 8.280 nan 0.000 0.518 272 F N 3.404 123.024 119.950 -0.550 0.000 2.438 272 F HA 0.124 4.651 4.527 0.000 0.000 0.360 272 F C 0.319 175.950 175.800 -0.283 0.000 1.118 272 F CA -0.495 57.337 58.000 -0.280 0.000 1.164 272 F CB 0.247 39.096 39.000 -0.251 0.000 1.131 272 F HN 0.584 nan 8.300 nan 0.000 0.527 273 D N 2.486 122.976 120.400 0.150 0.000 2.531 273 D HA 0.252 4.892 4.640 0.001 0.000 0.239 273 D C 1.165 177.590 176.300 0.208 0.000 1.144 273 D CA 1.667 55.811 54.000 0.239 0.000 0.869 273 D CB 0.722 41.670 40.800 0.246 0.000 1.160 273 D HN 0.823 nan 8.370 nan 0.000 0.484 274 G N 1.147 110.046 108.800 0.165 0.000 2.253 274 G HA2 -0.298 3.662 3.960 0.001 0.000 0.251 274 G HA3 -0.298 3.662 3.960 0.001 0.000 0.251 274 G C 0.095 174.873 174.900 -0.203 0.000 0.998 274 G CA 0.130 45.206 45.100 -0.040 0.000 0.621 274 G HN 0.472 nan 8.290 nan 0.000 0.524 275 Y N 0.740 121.086 120.300 0.076 0.000 2.545 275 Y HA 0.724 5.274 4.550 0.001 0.000 0.324 275 Y C 1.103 177.092 175.900 0.149 0.000 1.220 275 Y CA -0.135 57.998 58.100 0.054 0.000 1.290 275 Y CB 1.103 39.512 38.460 -0.085 0.000 1.355 275 Y HN 0.162 nan 8.280 nan 0.000 0.516 276 S N 1.004 116.940 115.700 0.394 0.000 2.576 276 S HA -0.012 4.458 4.470 0.001 0.000 0.276 276 S C 1.119 175.902 174.600 0.305 0.000 1.339 276 S CA -0.565 57.807 58.200 0.288 0.000 1.039 276 S CB 0.414 63.712 63.200 0.165 0.000 0.902 276 S HN 0.773 nan 8.310 nan 0.000 0.516 277 E N 2.452 122.818 120.200 0.277 0.000 2.409 277 E HA -0.132 4.218 4.350 0.001 0.000 0.198 277 E C 1.891 178.558 176.600 0.112 0.000 1.024 277 E CA 1.197 57.756 56.400 0.265 0.000 0.861 277 E CB -1.108 28.672 29.700 0.134 0.000 0.788 277 E HN 0.760 nan 8.360 nan 0.000 0.521 278 C N 0.183 119.466 119.300 -0.029 0.000 2.472 278 C HA 0.126 4.586 4.460 0.001 0.000 0.278 278 C C 1.972 176.824 174.990 -0.230 0.000 1.447 278 C CA -0.021 58.904 59.018 -0.156 0.000 1.773 278 C CB -1.334 26.263 27.740 -0.238 0.000 1.793 278 C HN 0.294 nan 8.230 nan 0.000 0.544 279 H N 0.401 119.520 119.070 0.082 0.000 2.539 279 H HA 0.196 4.752 4.556 0.000 0.000 0.269 279 H C -0.230 175.287 175.328 0.314 0.000 0.980 279 H CA 0.342 56.441 56.048 0.086 0.000 1.152 279 H CB -0.301 29.364 29.762 -0.162 0.000 1.407 279 H HN 0.526 nan 8.280 nan 0.000 0.564 280 D N 1.501 122.088 120.400 0.312 0.000 2.449 280 D HA 0.106 4.746 4.640 0.001 0.000 0.236 280 D C 0.334 176.766 176.300 0.221 0.000 1.149 280 D CA 0.537 54.654 54.000 0.194 0.000 0.878 280 D CB 0.400 41.218 40.800 0.030 0.000 1.198 280 D HN 0.208 nan 8.370 nan 0.000 0.446 281 F N -1.440 118.462 119.950 -0.080 0.000 2.626 281 F HA 0.687 5.214 4.527 0.000 0.000 0.311 281 F C -1.446 174.256 175.800 -0.163 0.000 1.088 281 F CA -1.500 56.480 58.000 -0.034 0.000 0.949 281 F CB 0.871 39.894 39.000 0.037 0.000 1.322 281 F HN 0.154 nan 8.300 nan 0.000 0.461 282 W N 2.415 123.743 121.300 0.047 0.000 2.496 282 W HA 0.702 5.362 4.660 0.000 0.000 0.327 282 W C -0.564 175.971 176.519 0.027 0.000 1.086 282 W CA -0.695 56.623 57.345 -0.045 0.000 1.222 282 W CB 1.857 31.330 29.460 0.022 0.000 1.304 282 W HN 0.582 nan 8.180 nan 0.000 0.547 283 V N -0.251 119.753 119.914 0.151 0.000 3.160 283 V HA 0.582 4.703 4.120 0.001 0.000 0.310 283 V C -0.517 175.612 176.094 0.058 0.000 1.181 283 V CA -1.622 60.733 62.300 0.091 0.000 1.047 283 V CB 1.524 33.328 31.823 -0.032 0.000 1.068 283 V HN 0.626 nan 8.190 nan 0.000 0.441 284 N N 0.505 119.224 118.700 0.031 0.000 2.445 284 N HA 0.614 5.354 4.740 0.001 0.000 0.264 284 N C 1.079 176.424 175.510 -0.276 0.000 1.227 284 N CA -0.097 52.941 53.050 -0.020 0.000 0.963 284 N CB 1.463 40.042 38.487 0.153 0.000 1.188 284 N HN 0.992 nan 8.380 nan 0.000 0.491 285 A N 0.974 123.428 122.820 -0.610 0.000 2.119 285 A HA -0.138 4.182 4.320 0.001 0.000 0.217 285 A C 1.234 178.627 177.584 -0.319 0.000 1.153 285 A CA 0.984 52.685 52.037 -0.560 0.000 0.692 285 A CB -0.541 18.074 19.000 -0.642 0.000 0.799 285 A HN 0.810 nan 8.150 nan 0.000 0.458 286 N N -0.049 118.502 118.700 -0.248 0.000 2.322 286 N HA 0.036 4.776 4.740 0.001 0.000 0.216 286 N C 0.118 175.628 175.510 -0.000 0.000 1.144 286 N CA 0.518 53.586 53.050 0.030 0.000 0.830 286 N CB -0.608 38.035 38.487 0.260 0.000 1.034 286 N HN 0.112 nan 8.380 nan 0.000 0.484 287 S N 1.997 117.648 115.700 -0.083 0.000 2.546 287 S HA 0.079 4.549 4.470 0.001 0.000 0.290 287 S C -1.249 173.277 174.600 -0.123 0.000 1.290 287 S CA -0.876 57.263 58.200 -0.102 0.000 1.069 287 S CB 0.652 63.766 63.200 -0.143 0.000 0.846 287 S HN 0.264 nan 8.310 nan 0.000 0.495 288 P HA 0.141 nan 4.420 nan 0.000 0.249 288 P C -0.076 176.992 177.300 -0.385 0.000 1.229 288 P CA 0.294 63.277 63.100 -0.195 0.000 0.788 288 P CB 0.161 31.772 31.700 -0.147 0.000 1.072 289 D N 0.518 120.694 120.400 -0.373 0.000 2.342 289 D HA 0.164 4.804 4.640 0.001 0.000 0.221 289 D C 0.985 177.008 176.300 -0.462 0.000 1.101 289 D CA 0.230 53.979 54.000 -0.418 0.000 0.837 289 D CB 0.597 41.236 40.800 -0.267 0.000 0.938 289 D HN 0.393 nan 8.370 nan 0.000 0.508 290 I N -2.764 117.437 120.570 -0.615 0.000 2.828 290 I HA 0.497 4.667 4.170 0.001 0.000 0.302 290 I C -0.796 174.841 176.117 -0.800 0.000 1.101 290 I CA -0.810 60.208 61.300 -0.470 0.000 1.031 290 I CB 2.702 40.645 38.000 -0.094 0.000 1.231 290 I HN -0.261 nan 8.210 nan 0.000 0.427 291 H N 1.292 120.137 119.070 -0.375 0.000 2.961 291 H HA 0.492 5.048 4.556 0.000 0.000 0.371 291 H C -2.818 171.756 175.328 -1.257 0.000 1.190 291 H CA -1.701 53.773 56.048 -0.955 0.000 1.138 291 H CB 2.308 31.211 29.762 -1.430 0.000 1.816 291 H HN 0.393 nan 8.280 nan 0.000 0.551 292 P HA 0.114 nan 4.420 nan 0.000 0.272 292 P C -0.288 176.770 177.300 -0.403 0.000 1.223 292 P CA -0.392 62.121 63.100 -0.978 0.000 0.784 292 P CB 0.375 31.710 31.700 -0.608 0.000 0.923 293 A N 1.811 124.339 122.820 -0.487 0.000 2.567 293 A HA 0.373 4.693 4.320 0.001 0.000 0.240 293 A C 1.532 178.840 177.584 -0.460 0.000 1.053 293 A CA 1.031 52.544 52.037 -0.874 0.000 0.755 293 A CB -1.623 16.336 19.000 -1.734 0.000 0.978 293 A HN 0.893 nan 8.150 nan 0.000 0.507 294 G N 1.354 110.117 108.800 -0.061 0.000 2.232 294 G HA2 -0.345 3.615 3.960 0.001 0.000 0.226 294 G HA3 -0.345 3.615 3.960 0.001 0.000 0.226 294 G C 0.924 175.865 174.900 0.069 0.000 0.996 294 G CA 0.954 46.110 45.100 0.093 0.000 0.626 294 G HN 1.460 nan 8.290 nan 0.000 0.509 295 W N 2.029 123.305 121.300 -0.039 0.000 2.338 295 W HA -0.031 4.629 4.660 0.000 0.000 0.304 295 W C 2.360 178.828 176.519 -0.086 0.000 1.212 295 W CA 3.125 60.405 57.345 -0.109 0.000 1.264 295 W CB -0.580 28.776 29.460 -0.172 0.000 1.142 295 W HN 0.587 nan 8.180 nan 0.000 0.512 296 F N 0.863 120.858 119.950 0.075 0.000 2.120 296 F HA -0.197 4.331 4.527 0.001 0.000 0.300 296 F C 2.010 177.685 175.800 -0.210 0.000 1.095 296 F CA 2.227 60.130 58.000 -0.162 0.000 1.249 296 F CB -1.324 37.738 39.000 0.102 0.000 0.995 296 F HN 0.036 nan 8.300 nan 0.000 0.480 297 E N 0.403 119.892 120.200 -1.185 0.000 2.152 297 E HA -0.124 4.226 4.350 0.001 0.000 0.192 297 E C 1.749 178.065 176.600 -0.474 0.000 0.983 297 E CA 1.067 56.899 56.400 -0.946 0.000 0.818 297 E CB -0.017 29.110 29.700 -0.954 0.000 0.758 297 E HN 0.531 nan 8.360 nan 0.000 0.467 298 K N -0.752 119.399 120.400 -0.415 0.000 2.393 298 K HA 0.023 4.343 4.320 0.001 0.000 0.193 298 K C 1.340 177.741 176.600 -0.332 0.000 1.026 298 K CA 1.168 57.282 56.287 -0.289 0.000 1.064 298 K CB 0.666 33.048 32.500 -0.196 0.000 0.833 298 K HN 0.092 nan 8.250 nan 0.000 0.521 299 T N -4.145 110.115 114.554 -0.490 0.000 3.058 299 T HA 0.233 4.583 4.350 0.001 0.000 0.278 299 T C 1.073 175.445 174.700 -0.547 0.000 0.974 299 T CA 0.145 61.931 62.100 -0.523 0.000 0.893 299 T CB 0.939 69.276 68.868 -0.884 0.000 1.138 299 T HN 0.169 nan 8.240 nan 0.000 0.529 300 G N 1.941 110.455 108.800 -0.476 0.000 2.171 300 G HA2 -0.170 3.791 3.960 0.001 0.000 0.238 300 G HA3 -0.170 3.791 3.960 0.001 0.000 0.238 300 G C -0.315 174.250 174.900 -0.557 0.000 1.039 300 G CA -0.157 44.678 45.100 -0.441 0.000 0.759 300 G HN 0.756 nan 8.290 nan 0.000 0.501 301 H N -0.016 118.907 119.070 -0.245 0.000 2.492 301 H HA 0.397 4.954 4.556 0.000 0.000 0.345 301 H C 0.202 175.597 175.328 0.111 0.000 1.136 301 H CA -0.506 55.473 56.048 -0.115 0.000 1.202 301 H CB 1.423 30.923 29.762 -0.435 0.000 1.524 301 H HN 0.181 nan 8.280 nan 0.000 0.506 302 K N 2.066 122.627 120.400 0.268 0.000 2.234 302 K HA 0.215 4.535 4.320 0.001 0.000 0.282 302 K C -0.431 176.247 176.600 0.129 0.000 1.039 302 K CA -0.740 55.661 56.287 0.191 0.000 0.928 302 K CB 1.331 33.896 32.500 0.109 0.000 1.039 302 K HN 0.146 nan 8.250 nan 0.000 0.470 303 L N 3.634 124.769 121.223 -0.146 0.000 2.287 303 L HA 0.139 4.479 4.340 0.001 0.000 0.287 303 L C -0.573 175.995 176.870 -0.504 0.000 1.022 303 L CA -0.264 54.306 54.840 -0.450 0.000 0.814 303 L CB 1.366 42.709 42.059 -1.192 0.000 1.217 303 L HN 0.435 nan 8.230 nan 0.000 0.420 304 Q N 6.962 126.405 119.800 -0.594 0.000 2.286 304 Q HA 0.286 4.626 4.340 0.001 0.000 0.267 304 Q C -2.226 173.396 176.000 -0.630 0.000 1.028 304 Q CA -1.670 53.723 55.803 -0.684 0.000 0.901 304 Q CB 0.433 28.409 28.738 -1.271 0.000 1.183 304 Q HN 0.486 nan 8.270 nan 0.000 0.392 305 P HA 0.144 nan 4.420 nan 0.000 0.271 305 P C -2.469 174.593 177.300 -0.398 0.000 1.244 305 P CA -1.281 61.429 63.100 -0.651 0.000 0.793 305 P CB -0.438 31.064 31.700 -0.330 0.000 0.984 306 P HA 0.059 nan 4.420 nan 0.000 0.268 306 P C 0.058 177.319 177.300 -0.066 0.000 1.208 306 P CA 0.095 63.059 63.100 -0.226 0.000 0.777 306 P CB 0.181 31.668 31.700 -0.355 0.000 0.875 307 K N 1.629 121.865 120.400 -0.274 0.000 2.491 307 K HA 0.130 4.450 4.320 0.001 0.000 0.279 307 K C 1.198 177.742 176.600 -0.092 0.000 1.026 307 K CA 1.253 57.284 56.287 -0.427 0.000 1.070 307 K CB -0.788 31.107 32.500 -1.008 0.000 0.887 307 K HN 0.776 nan 8.250 nan 0.000 0.481 308 G N 3.143 111.934 108.800 -0.016 0.000 2.279 308 G HA2 -0.285 3.675 3.960 0.001 0.000 0.223 308 G HA3 -0.285 3.675 3.960 0.001 0.000 0.223 308 G C -0.253 174.679 174.900 0.054 0.000 1.015 308 G CA -0.160 44.953 45.100 0.021 0.000 0.621 308 G HN 0.629 nan 8.290 nan 0.000 0.506 309 Y N 1.323 121.594 120.300 -0.048 0.000 2.379 309 Y HA 0.544 5.094 4.550 0.001 0.000 0.337 309 Y C 1.024 176.905 175.900 -0.031 0.000 1.238 309 Y CA -0.005 58.079 58.100 -0.028 0.000 1.405 309 Y CB 0.657 39.094 38.460 -0.040 0.000 1.310 309 Y HN 0.016 nan 8.280 nan 0.000 0.569 310 K N 1.020 121.497 120.400 0.127 0.000 2.087 310 K HA 0.101 4.421 4.320 0.001 0.000 0.255 310 K C 0.834 177.503 176.600 0.116 0.000 0.988 310 K CA -0.406 55.932 56.287 0.085 0.000 0.915 310 K CB 0.989 33.514 32.500 0.043 0.000 1.043 310 K HN 0.660 nan 8.250 nan 0.000 0.457 311 E N 1.016 121.251 120.200 0.059 0.000 2.110 311 E HA -0.210 4.140 4.350 0.001 0.000 0.193 311 E C 0.629 177.296 176.600 0.112 0.000 0.988 311 E CA 1.481 57.908 56.400 0.045 0.000 0.804 311 E CB 0.226 29.931 29.700 0.008 0.000 0.745 311 E HN 0.590 nan 8.360 nan 0.000 0.458 312 E N -0.348 119.914 120.200 0.102 0.000 2.474 312 E HA -0.053 4.297 4.350 0.001 0.000 0.195 312 E C 1.312 177.979 176.600 0.111 0.000 1.039 312 E CA -0.004 56.461 56.400 0.108 0.000 0.881 312 E CB 0.261 30.005 29.700 0.073 0.000 0.970 312 E HN 0.304 nan 8.360 nan 0.000 0.486 313 E N -0.124 120.159 120.200 0.138 0.000 2.435 313 E HA -0.074 4.277 4.350 0.001 0.000 0.195 313 E C -0.192 176.564 176.600 0.260 0.000 1.029 313 E CA -0.092 56.395 56.400 0.145 0.000 0.865 313 E CB 0.215 29.968 29.700 0.089 0.000 0.833 313 E HN 0.088 nan 8.360 nan 0.000 0.510 314 F N 2.036 122.065 119.950 0.132 0.000 2.405 314 F HA 0.293 4.820 4.527 0.000 0.000 0.355 314 F C -0.537 175.265 175.800 0.003 0.000 1.121 314 F CA -0.513 57.497 58.000 0.018 0.000 1.112 314 F CB 1.181 40.026 39.000 -0.258 0.000 1.126 314 F HN -0.079 nan 8.300 nan 0.000 0.481 315 S N 4.332 119.477 115.700 -0.925 0.000 2.548 315 S HA 0.277 4.747 4.470 0.001 0.000 0.286 315 S C 0.186 174.209 174.600 -0.961 0.000 1.098 315 S CA -0.877 56.898 58.200 -0.707 0.000 0.930 315 S CB 0.788 63.883 63.200 -0.176 0.000 1.070 315 S HN 0.888 nan 8.310 nan 0.000 0.480 316 W N 1.990 123.039 121.300 -0.419 0.000 2.335 316 W HA -0.148 4.512 4.660 0.001 0.000 0.311 316 W C 2.993 179.507 176.519 -0.008 0.000 1.213 316 W CA 2.045 59.350 57.345 -0.067 0.000 1.274 316 W CB -0.302 29.273 29.460 0.192 0.000 1.148 316 W HN 0.959 nan 8.180 nan 0.000 0.498 317 S N -0.317 115.518 115.700 0.225 0.000 2.368 317 S HA -0.340 4.130 4.470 0.001 0.000 0.225 317 S C 1.819 176.478 174.600 0.098 0.000 1.030 317 S CA 1.586 59.877 58.200 0.151 0.000 0.999 317 S CB -0.911 62.351 63.200 0.103 0.000 0.844 317 S HN 0.520 nan 8.310 nan 0.000 0.459 318 Q N -0.703 119.119 119.800 0.037 0.000 2.119 318 Q HA -0.162 4.179 4.340 0.001 0.000 0.201 318 Q C 2.065 178.124 176.000 0.098 0.000 0.972 318 Q CA 1.346 57.174 55.803 0.041 0.000 0.847 318 Q CB -0.337 28.406 28.738 0.008 0.000 0.903 318 Q HN 0.713 nan 8.270 nan 0.000 0.433 319 Y N 0.959 121.194 120.300 -0.110 0.000 2.200 319 Y HA -0.148 4.402 4.550 0.000 0.000 0.290 319 Y C 1.816 177.778 175.900 0.104 0.000 1.137 319 Y CA 1.373 59.454 58.100 -0.031 0.000 1.163 319 Y CB -0.194 38.156 38.460 -0.185 0.000 0.988 319 Y HN 0.100 nan 8.280 nan 0.000 0.518 320 L N -0.393 120.934 121.223 0.172 0.000 2.141 320 L HA -0.199 4.142 4.340 0.001 0.000 0.209 320 L C 2.689 179.580 176.870 0.036 0.000 1.094 320 L CA 1.441 56.347 54.840 0.111 0.000 0.763 320 L CB -0.505 41.687 42.059 0.222 0.000 0.908 320 L HN 0.111 nan 8.230 nan 0.000 0.437 321 R N -0.214 120.316 120.500 0.050 0.000 2.066 321 R HA -0.125 4.215 4.340 0.001 0.000 0.232 321 R C 2.450 178.755 176.300 0.008 0.000 1.131 321 R CA 1.686 57.805 56.100 0.032 0.000 0.955 321 R CB -0.034 30.291 30.300 0.042 0.000 0.851 321 R HN 0.216 nan 8.270 nan 0.000 0.432 322 S N -0.420 115.281 115.700 0.002 0.000 2.368 322 S HA -0.114 4.356 4.470 0.001 0.000 0.224 322 S C 1.852 176.419 174.600 -0.055 0.000 1.029 322 S CA 1.802 60.000 58.200 -0.003 0.000 0.988 322 S CB -0.113 63.119 63.200 0.053 0.000 0.838 322 S HN 0.651 nan 8.310 nan 0.000 0.462 323 T N -1.001 113.462 114.554 -0.152 0.000 3.067 323 T HA 0.141 4.492 4.350 0.001 0.000 0.257 323 T C 0.608 175.264 174.700 -0.073 0.000 1.105 323 T CA -0.043 61.959 62.100 -0.163 0.000 1.104 323 T CB -0.116 68.549 68.868 -0.339 0.000 0.925 323 T HN 0.154 nan 8.240 nan 0.000 0.498 324 R N 0.665 121.139 120.500 -0.043 0.000 3.641 324 R HA -0.103 4.237 4.340 0.001 0.000 0.286 324 R C 0.263 176.564 176.300 0.002 0.000 1.153 324 R CA 0.749 56.844 56.100 -0.009 0.000 0.775 324 R CB -2.825 27.473 30.300 -0.003 0.000 1.215 324 R HN 0.763 nan 8.270 nan 0.000 0.474 325 A N 0.590 123.412 122.820 0.004 0.000 2.256 325 A HA 0.536 4.856 4.320 0.001 0.000 0.318 325 A C 0.298 177.924 177.584 0.069 0.000 1.103 325 A CA -0.423 51.637 52.037 0.037 0.000 0.860 325 A CB 1.001 20.029 19.000 0.046 0.000 1.182 325 A HN 0.267 nan 8.150 nan 0.000 0.501 326 Q N 0.568 120.412 119.800 0.073 0.000 2.256 326 Q HA 0.591 4.931 4.340 0.001 0.000 0.257 326 Q C -0.425 175.625 176.000 0.084 0.000 0.936 326 Q CA -0.726 55.117 55.803 0.067 0.000 0.903 326 Q CB 1.488 30.253 28.738 0.044 0.000 1.263 326 Q HN 0.925 nan 8.270 nan 0.000 0.440 327 A N 2.773 125.621 122.820 0.047 0.000 2.409 327 A HA 0.561 4.881 4.320 0.001 0.000 0.262 327 A C 0.011 177.609 177.584 0.023 0.000 1.113 327 A CA 0.122 52.151 52.037 -0.013 0.000 0.790 327 A CB 0.351 19.241 19.000 -0.183 0.000 1.046 327 A HN 0.894 nan 8.150 nan 0.000 0.496 328 A N 4.613 127.487 122.820 0.089 0.000 2.566 328 A HA 0.442 4.763 4.320 0.001 0.000 0.245 328 A C -2.170 175.471 177.584 0.095 0.000 1.056 328 A CA -0.590 51.507 52.037 0.099 0.000 0.757 328 A CB -0.764 18.415 19.000 0.298 0.000 0.979 328 A HN 0.632 nan 8.150 nan 0.000 0.508 329 P HA 0.089 nan 4.420 nan 0.000 0.269 329 P C 0.553 177.868 177.300 0.025 0.000 1.209 329 P CA -0.167 62.914 63.100 -0.031 0.000 0.776 329 P CB 0.543 32.199 31.700 -0.073 0.000 0.876 330 K N 1.555 122.022 120.400 0.112 0.000 2.113 330 K HA -0.224 4.097 4.320 0.001 0.000 0.208 330 K C 1.884 178.612 176.600 0.213 0.000 1.047 330 K CA 1.490 57.896 56.287 0.198 0.000 0.928 330 K CB -0.431 32.153 32.500 0.141 0.000 0.716 330 K HN 0.717 nan 8.250 nan 0.000 0.446 331 H N 0.448 119.584 119.070 0.109 0.000 2.521 331 H HA -0.037 4.519 4.556 0.001 0.000 0.286 331 H C 1.679 177.001 175.328 -0.010 0.000 1.034 331 H CA 0.702 56.785 56.048 0.057 0.000 1.278 331 H CB -0.295 29.475 29.762 0.013 0.000 1.386 331 H HN 0.181 nan 8.280 nan 0.000 0.567 332 L N -0.030 120.831 121.223 -0.603 0.000 2.376 332 L HA 0.031 4.372 4.340 0.001 0.000 0.219 332 L C 0.210 176.796 176.870 -0.474 0.000 1.133 332 L CA 0.365 54.771 54.840 -0.723 0.000 0.816 332 L CB -0.198 41.008 42.059 -1.422 0.000 0.933 332 L HN 0.032 nan 8.230 nan 0.000 0.449 333 F N -0.907 118.997 119.950 -0.078 0.000 2.404 333 F HA 0.142 4.669 4.527 0.000 0.000 0.354 333 F C 1.191 176.999 175.800 0.015 0.000 1.122 333 F CA -0.666 57.330 58.000 -0.006 0.000 1.080 333 F CB 1.113 40.092 39.000 -0.036 0.000 1.131 333 F HN -0.290 nan 8.300 nan 0.000 0.471 334 V N -0.471 119.532 119.914 0.150 0.000 2.809 334 V HA -0.040 4.080 4.120 0.001 0.000 0.256 334 V C 0.724 176.892 176.094 0.122 0.000 1.080 334 V CA 1.127 63.501 62.300 0.123 0.000 1.102 334 V CB -0.193 31.686 31.823 0.093 0.000 0.705 334 V HN 0.598 nan 8.190 nan 0.000 0.475 335 S N 0.405 116.172 115.700 0.112 0.000 2.594 335 S HA 0.512 4.982 4.470 0.001 0.000 0.322 335 S C 0.061 174.726 174.600 0.108 0.000 1.085 335 S CA -0.532 57.725 58.200 0.096 0.000 1.116 335 S CB 0.958 64.182 63.200 0.040 0.000 0.979 335 S HN 0.652 nan 8.310 nan 0.000 0.465 336 Q N 2.375 122.206 119.800 0.052 0.000 2.084 336 Q HA 0.287 4.627 4.340 0.001 0.000 0.230 336 Q C 0.020 175.956 176.000 -0.107 0.000 0.806 336 Q CA -0.287 55.486 55.803 -0.049 0.000 1.083 336 Q CB 0.818 29.472 28.738 -0.140 0.000 1.208 336 Q HN 0.757 nan 8.270 nan 0.000 0.462 337 S N 0.108 115.868 115.700 0.099 0.000 3.587 337 S HA -0.215 4.256 4.470 0.001 0.000 0.337 337 S C 0.196 174.822 174.600 0.044 0.000 1.119 337 S CA 1.168 59.438 58.200 0.116 0.000 0.976 337 S CB -1.540 61.765 63.200 0.176 0.000 0.922 337 S HN 0.671 nan 8.310 nan 0.000 0.503 338 H N -0.901 118.266 119.070 0.161 0.000 2.652 338 H HA 0.294 4.850 4.556 0.001 0.000 0.274 338 H C 0.838 176.231 175.328 0.110 0.000 1.021 338 H CA 0.132 56.251 56.048 0.118 0.000 1.187 338 H CB 0.647 30.474 29.762 0.107 0.000 1.505 338 H HN 0.275 nan 8.280 nan 0.000 0.530 339 S N 1.559 117.386 115.700 0.211 0.000 2.652 339 S HA 0.185 4.655 4.470 0.001 0.000 0.270 339 S C -2.255 172.436 174.600 0.152 0.000 1.243 339 S CA -1.271 57.029 58.200 0.166 0.000 0.999 339 S CB 0.919 64.208 63.200 0.147 0.000 0.973 339 S HN 0.065 nan 8.310 nan 0.000 0.544 340 P HA 0.097 nan 4.420 nan 0.000 0.260 340 P C -2.304 175.084 177.300 0.147 0.000 1.172 340 P CA -0.559 62.618 63.100 0.130 0.000 0.760 340 P CB -0.375 31.395 31.700 0.117 0.000 0.773 341 P HA 0.216 nan 4.420 nan 0.000 0.276 341 P C -2.586 174.831 177.300 0.195 0.000 1.252 341 P CA -2.031 61.175 63.100 0.178 0.000 0.802 341 P CB -0.498 31.300 31.700 0.165 0.000 1.035 342 P HA 0.142 nan 4.420 nan 0.000 0.274 342 P C -0.037 177.433 177.300 0.284 0.000 1.291 342 P CA -0.327 62.926 63.100 0.256 0.000 0.815 342 P CB -0.036 31.835 31.700 0.285 0.000 0.897 343 L N 3.923 125.306 121.223 0.267 0.000 2.667 343 L HA 0.110 4.450 4.340 0.001 0.000 0.278 343 L C 1.638 178.630 176.870 0.203 0.000 1.217 343 L CA 2.290 57.301 54.840 0.285 0.000 0.935 343 L CB -0.918 41.350 42.059 0.348 0.000 1.193 343 L HN 0.843 nan 8.230 nan 0.000 0.493 344 G N 3.148 111.991 108.800 0.073 0.000 2.217 344 G HA2 -0.296 3.665 3.960 0.001 0.000 0.246 344 G HA3 -0.296 3.665 3.960 0.001 0.000 0.246 344 G C 0.203 174.730 174.900 -0.622 0.000 0.990 344 G CA -0.010 44.840 45.100 -0.418 0.000 0.627 344 G HN 0.425 nan 8.290 nan 0.000 0.522 345 F N 2.701 122.439 119.950 -0.354 0.000 2.313 345 F HA 0.557 5.084 4.527 0.001 0.000 0.369 345 F C 0.541 176.184 175.800 -0.261 0.000 1.109 345 F CA -0.564 57.149 58.000 -0.479 0.000 1.132 345 F CB 1.302 39.788 39.000 -0.857 0.000 1.291 345 F HN -0.057 nan 8.300 nan 0.000 0.496 346 Q N 2.207 121.947 119.800 -0.099 0.000 2.235 346 Q HA 0.376 4.717 4.340 0.001 0.000 0.256 346 Q C -0.202 175.788 176.000 -0.017 0.000 0.951 346 Q CA -0.928 54.858 55.803 -0.030 0.000 0.890 346 Q CB 2.764 31.476 28.738 -0.042 0.000 1.279 346 Q HN 0.296 nan 8.270 nan 0.000 0.444 347 V N 1.528 121.453 119.914 0.020 0.000 2.644 347 V HA 0.103 4.223 4.120 0.001 0.000 0.305 347 V C 1.458 177.553 176.094 0.002 0.000 1.053 347 V CA 2.040 64.353 62.300 0.022 0.000 1.186 347 V CB -0.008 31.832 31.823 0.027 0.000 0.895 347 V HN 1.125 nan 8.190 nan 0.000 0.490 348 G N 3.767 112.572 108.800 0.009 0.000 2.234 348 G HA2 -0.235 3.725 3.960 0.001 0.000 0.235 348 G HA3 -0.235 3.725 3.960 0.001 0.000 0.235 348 G C 0.166 175.070 174.900 0.007 0.000 0.997 348 G CA 0.152 45.258 45.100 0.010 0.000 0.623 348 G HN 0.547 nan 8.290 nan 0.000 0.514 349 M N 0.853 120.440 119.600 -0.021 0.000 2.240 349 M HA 0.437 4.917 4.480 0.001 0.000 0.333 349 M C 0.671 176.970 176.300 -0.003 0.000 1.110 349 M CA 0.443 55.714 55.300 -0.048 0.000 1.173 349 M CB 0.759 33.277 32.600 -0.138 0.000 1.458 349 M HN 0.099 nan 8.290 nan 0.000 0.458 350 K N 2.460 122.864 120.400 0.005 0.000 2.238 350 K HA 0.915 5.235 4.320 0.001 0.000 0.239 350 K C -0.974 175.604 176.600 -0.037 0.000 0.987 350 K CA -0.842 55.496 56.287 0.086 0.000 0.857 350 K CB 2.095 34.784 32.500 0.314 0.000 1.154 350 K HN 0.682 nan 8.250 nan 0.000 0.439 351 L N -2.766 118.489 121.223 0.053 0.000 3.041 351 L HA 0.508 4.848 4.340 0.001 0.000 0.278 351 L C -1.533 175.451 176.870 0.190 0.000 1.051 351 L CA -1.206 53.661 54.840 0.045 0.000 0.957 351 L CB 1.694 43.895 42.059 0.237 0.000 1.538 351 L HN 0.489 nan 8.230 nan 0.000 0.393 352 E N 0.391 120.696 120.200 0.174 0.000 2.191 352 E HA 0.804 5.154 4.350 0.001 0.000 0.274 352 E C -0.921 175.775 176.600 0.161 0.000 0.948 352 E CA -0.881 55.672 56.400 0.255 0.000 0.802 352 E CB 2.202 32.101 29.700 0.332 0.000 1.137 352 E HN 0.811 nan 8.360 nan 0.000 0.397 353 A N 1.884 124.807 122.820 0.173 0.000 2.488 353 A HA 0.411 4.731 4.320 0.001 0.000 0.298 353 A C -0.815 176.995 177.584 0.378 0.000 1.044 353 A CA -0.721 51.435 52.037 0.199 0.000 0.693 353 A CB 1.216 20.212 19.000 -0.008 0.000 1.272 353 A HN 0.378 nan 8.150 nan 0.000 0.402 354 V N 2.443 122.571 119.914 0.357 0.000 2.540 354 V HA 0.044 4.164 4.120 0.001 0.000 0.297 354 V C 0.442 176.740 176.094 0.341 0.000 1.024 354 V CA 0.168 62.643 62.300 0.292 0.000 1.105 354 V CB 0.738 32.712 31.823 0.252 0.000 0.938 354 V HN 0.874 nan 8.190 nan 0.000 0.482 355 D N 4.690 125.102 120.400 0.020 0.000 2.342 355 D HA 0.074 4.714 4.640 0.001 0.000 0.260 355 D C 1.282 177.455 176.300 -0.212 0.000 1.278 355 D CA 0.067 53.837 54.000 -0.383 0.000 0.910 355 D CB 0.505 40.873 40.800 -0.720 0.000 1.079 355 D HN 0.435 nan 8.370 nan 0.000 0.496 356 R N 2.985 123.374 120.500 -0.184 0.000 2.237 356 R HA 0.002 4.342 4.340 0.001 0.000 0.219 356 R C 1.698 177.876 176.300 -0.204 0.000 1.080 356 R CA 0.884 56.803 56.100 -0.302 0.000 0.995 356 R CB 0.104 30.052 30.300 -0.586 0.000 0.875 356 R HN 0.499 nan 8.270 nan 0.000 0.462 357 M N -0.246 119.267 119.600 -0.145 0.000 2.514 357 M HA 0.024 4.504 4.480 0.001 0.000 0.258 357 M C -0.086 176.151 176.300 -0.105 0.000 1.119 357 M CA 0.809 56.052 55.300 -0.095 0.000 1.111 357 M CB 0.626 33.213 32.600 -0.022 0.000 1.390 357 M HN -0.008 nan 8.290 nan 0.000 0.475 358 N N 0.587 119.187 118.700 -0.166 0.000 2.726 358 N HA 0.202 4.942 4.740 0.001 0.000 0.253 358 N C -2.388 173.032 175.510 -0.149 0.000 1.530 358 N CA -0.663 52.288 53.050 -0.165 0.000 0.772 358 N CB 1.031 39.380 38.487 -0.230 0.000 1.220 358 N HN 0.021 nan 8.380 nan 0.000 0.508 359 P HA -0.017 nan 4.420 nan 0.000 0.245 359 P C 1.187 178.470 177.300 -0.029 0.000 1.212 359 P CA 0.550 63.606 63.100 -0.074 0.000 0.774 359 P CB 0.124 31.779 31.700 -0.076 0.000 0.999 360 S N -0.962 114.713 115.700 -0.041 0.000 2.522 360 S HA 0.025 4.496 4.470 0.001 0.000 0.227 360 S C 0.837 175.433 174.600 -0.006 0.000 0.986 360 S CA 0.024 58.215 58.200 -0.015 0.000 0.929 360 S CB -0.907 62.278 63.200 -0.025 0.000 0.769 360 S HN 0.087 nan 8.310 nan 0.000 0.529 361 L N 2.373 123.571 121.223 -0.042 0.000 2.275 361 L HA 0.558 4.899 4.340 0.001 0.000 0.288 361 L C -0.784 176.100 176.870 0.024 0.000 1.046 361 L CA -0.840 53.973 54.840 -0.044 0.000 0.805 361 L CB 1.649 43.619 42.059 -0.148 0.000 1.193 361 L HN -0.029 nan 8.230 nan 0.000 0.426 362 V N 2.332 122.303 119.914 0.095 0.000 2.435 362 V HA 0.462 4.583 4.120 0.001 0.000 0.290 362 V C -0.116 176.062 176.094 0.140 0.000 1.030 362 V CA -0.357 62.050 62.300 0.179 0.000 0.881 362 V CB 1.546 33.539 31.823 0.285 0.000 0.983 362 V HN 0.905 nan 8.190 nan 0.000 0.445 363 C N 3.329 122.740 119.300 0.186 0.000 2.889 363 C HA 0.600 5.060 4.460 0.001 0.000 0.307 363 C C 0.102 175.157 174.990 0.108 0.000 1.251 363 C CA -1.051 58.036 59.018 0.116 0.000 1.593 363 C CB 1.761 29.624 27.740 0.205 0.000 2.104 363 C HN 0.572 nan 8.230 nan 0.000 0.476 364 V N 2.279 122.149 119.914 -0.074 0.000 2.529 364 V HA 0.459 4.579 4.120 0.001 0.000 0.292 364 V C 0.615 176.725 176.094 0.027 0.000 1.028 364 V CA 0.883 63.130 62.300 -0.088 0.000 1.074 364 V CB 0.284 31.699 31.823 -0.680 0.000 0.958 364 V HN 1.133 nan 8.190 nan 0.000 0.481 365 A N 4.613 127.513 122.820 0.133 0.000 2.566 365 A HA 0.907 5.227 4.320 0.001 0.000 0.292 365 A C -0.584 177.042 177.584 0.071 0.000 1.112 365 A CA -0.580 51.396 52.037 -0.102 0.000 0.707 365 A CB 2.152 20.906 19.000 -0.410 0.000 1.302 365 A HN 0.665 nan 8.150 nan 0.000 0.409 366 S N -0.657 115.045 115.700 0.002 0.000 2.570 366 S HA 0.577 5.048 4.470 0.001 0.000 0.286 366 S C -0.806 173.816 174.600 0.035 0.000 1.099 366 S CA -0.543 57.707 58.200 0.083 0.000 0.913 366 S CB 1.787 65.083 63.200 0.161 0.000 1.085 366 S HN 0.786 nan 8.310 nan 0.000 0.480 367 V N 2.994 122.934 119.914 0.043 0.000 2.427 367 V HA 0.236 4.356 4.120 0.001 0.000 0.268 367 V C 1.359 177.476 176.094 0.038 0.000 1.046 367 V CA 0.156 62.484 62.300 0.047 0.000 0.970 367 V CB 0.312 32.145 31.823 0.017 0.000 1.001 367 V HN 1.164 nan 8.190 nan 0.000 0.476 368 T N -0.681 113.881 114.554 0.015 0.000 3.023 368 T HA 0.224 4.575 4.350 0.001 0.000 0.253 368 T C 0.190 174.911 174.700 0.035 0.000 1.038 368 T CA -0.071 62.031 62.100 0.003 0.000 0.962 368 T CB 0.387 69.228 68.868 -0.045 0.000 1.018 368 T HN 0.546 nan 8.240 nan 0.000 0.521 369 D N 0.023 120.457 120.400 0.056 0.000 2.717 369 D HA 0.504 5.145 4.640 0.001 0.000 0.223 369 D C -1.820 174.657 176.300 0.296 0.000 1.240 369 D CA -0.406 53.716 54.000 0.204 0.000 0.801 369 D CB 2.719 43.670 40.800 0.252 0.000 1.556 369 D HN 0.012 nan 8.370 nan 0.000 0.462 370 V N 2.231 122.398 119.914 0.421 0.000 2.569 370 V HA 0.537 4.657 4.120 0.001 0.000 0.301 370 V C -0.615 175.774 176.094 0.492 0.000 1.044 370 V CA -0.673 61.891 62.300 0.440 0.000 0.874 370 V CB 1.985 33.981 31.823 0.288 0.000 1.002 370 V HN 0.422 nan 8.190 nan 0.000 0.424 371 V N 4.201 124.426 119.914 0.517 0.000 2.532 371 V HA 0.475 4.595 4.120 0.001 0.000 0.294 371 V C 0.168 176.423 176.094 0.269 0.000 1.036 371 V CA -0.453 62.081 62.300 0.391 0.000 0.876 371 V CB 1.175 33.210 31.823 0.353 0.000 1.012 371 V HN 1.006 nan 8.190 nan 0.000 0.432 372 D N 3.314 123.853 120.400 0.231 0.000 3.771 372 D HA -0.280 4.361 4.640 0.001 0.000 0.145 372 D C 1.643 178.055 176.300 0.186 0.000 0.892 372 D CA 2.167 56.277 54.000 0.184 0.000 1.080 372 D CB -0.770 40.118 40.800 0.148 0.000 0.498 372 D HN 0.846 nan 8.370 nan 0.000 0.499 373 S N 0.968 116.759 115.700 0.152 0.000 2.593 373 S HA 0.208 4.678 4.470 0.001 0.000 0.217 373 S C 0.814 175.505 174.600 0.153 0.000 0.966 373 S CA 0.242 58.531 58.200 0.148 0.000 0.914 373 S CB 0.454 63.721 63.200 0.112 0.000 0.776 373 S HN 0.314 nan 8.310 nan 0.000 0.523 374 R N 0.257 120.864 120.500 0.180 0.000 2.902 374 R HA 0.765 5.105 4.340 0.001 0.000 0.258 374 R C -1.039 175.499 176.300 0.397 0.000 1.071 374 R CA -0.921 55.281 56.100 0.169 0.000 1.024 374 R CB 1.112 31.505 30.300 0.155 0.000 1.184 374 R HN 0.421 nan 8.270 nan 0.000 0.492 375 F N -1.098 119.026 119.950 0.291 0.000 2.645 375 F HA 0.580 5.107 4.527 0.001 0.000 0.310 375 F C -1.636 174.076 175.800 -0.146 0.000 1.102 375 F CA -1.547 56.537 58.000 0.140 0.000 0.952 375 F CB 0.986 39.960 39.000 -0.043 0.000 1.326 375 F HN 0.225 nan 8.300 nan 0.000 0.456 376 L N 2.805 123.824 121.223 -0.340 0.000 2.282 376 L HA 0.726 5.066 4.340 0.001 0.000 0.288 376 L C -1.137 175.547 176.870 -0.310 0.000 1.033 376 L CA -0.671 53.691 54.840 -0.797 0.000 0.807 376 L CB 1.500 42.828 42.059 -1.217 0.000 1.209 376 L HN 0.631 nan 8.230 nan 0.000 0.423 377 V N 5.177 124.855 119.914 -0.394 0.000 2.432 377 V HA 0.300 4.420 4.120 0.001 0.000 0.275 377 V C -0.574 175.288 176.094 -0.387 0.000 1.043 377 V CA -0.441 61.619 62.300 -0.399 0.000 0.925 377 V CB 0.942 32.343 31.823 -0.703 0.000 0.985 377 V HN 0.875 nan 8.190 nan 0.000 0.466 378 H N 4.456 123.305 119.070 -0.368 0.000 2.572 378 H HA 0.558 5.114 4.556 0.000 0.000 0.359 378 H C -1.230 173.917 175.328 -0.302 0.000 1.134 378 H CA -0.940 54.991 56.048 -0.195 0.000 1.187 378 H CB 1.290 31.025 29.762 -0.045 0.000 1.597 378 H HN 0.452 nan 8.280 nan 0.000 0.524 379 F N 3.171 122.765 119.950 -0.593 0.000 2.390 379 F HA 0.171 4.698 4.527 0.001 0.000 0.361 379 F C 0.146 175.727 175.800 -0.365 0.000 1.124 379 F CA -0.720 57.066 58.000 -0.356 0.000 1.149 379 F CB 0.400 39.218 39.000 -0.304 0.000 1.160 379 F HN 0.558 nan 8.300 nan 0.000 0.501 380 D N 2.735 123.129 120.400 -0.010 0.000 2.533 380 D HA -0.062 4.578 4.640 0.001 0.000 0.236 380 D C 0.935 177.331 176.300 0.160 0.000 1.137 380 D CA 0.921 55.005 54.000 0.141 0.000 0.867 380 D CB 0.151 41.088 40.800 0.229 0.000 1.170 380 D HN 0.550 nan 8.370 nan 0.000 0.474 381 N N 0.454 119.253 118.700 0.165 0.000 2.753 381 N HA -0.205 4.535 4.740 0.001 0.000 0.251 381 N C -1.344 174.047 175.510 -0.198 0.000 1.097 381 N CA 0.751 53.799 53.050 -0.004 0.000 0.786 381 N CB -0.867 37.561 38.487 -0.099 0.000 1.137 381 N HN 0.490 nan 8.380 nan 0.000 0.566 382 W N 0.581 121.926 121.300 0.075 0.000 2.671 382 W HA 0.410 5.070 4.660 0.000 0.000 0.360 382 W C 0.548 177.223 176.519 0.259 0.000 1.128 382 W CA -0.518 56.893 57.345 0.109 0.000 1.184 382 W CB 0.281 29.720 29.460 -0.035 0.000 1.415 382 W HN 0.030 nan 8.180 nan 0.000 0.604 383 D N -0.142 120.608 120.400 0.583 0.000 2.411 383 D HA -0.065 4.575 4.640 0.001 0.000 0.251 383 D C 0.899 177.490 176.300 0.486 0.000 1.201 383 D CA -0.063 54.203 54.000 0.445 0.000 0.996 383 D CB 0.410 41.391 40.800 0.301 0.000 1.101 383 D HN 0.587 nan 8.370 nan 0.000 0.504 384 D N -0.786 119.833 120.400 0.366 0.000 2.371 384 D HA -0.164 4.477 4.640 0.001 0.000 0.221 384 D C 1.310 177.734 176.300 0.207 0.000 0.986 384 D CA 1.277 55.476 54.000 0.332 0.000 0.899 384 D CB -0.386 40.553 40.800 0.232 0.000 0.902 384 D HN 0.499 nan 8.370 nan 0.000 0.530 385 T N -2.148 112.446 114.554 0.067 0.000 2.929 385 T HA -0.178 4.172 4.350 0.001 0.000 0.271 385 T C 1.556 176.119 174.700 -0.228 0.000 1.085 385 T CA 0.713 62.702 62.100 -0.184 0.000 1.125 385 T CB -0.823 67.835 68.868 -0.350 0.000 0.874 385 T HN 0.182 nan 8.240 nan 0.000 0.494 386 Y N 1.448 121.790 120.300 0.070 0.000 2.511 386 Y HA 0.270 4.820 4.550 0.001 0.000 0.279 386 Y C 0.614 176.667 175.900 0.255 0.000 1.157 386 Y CA -1.060 57.067 58.100 0.046 0.000 1.300 386 Y CB -0.342 38.023 38.460 -0.157 0.000 1.052 386 Y HN 0.185 nan 8.280 nan 0.000 0.529 387 D N 0.682 121.282 120.400 0.334 0.000 2.443 387 D HA 0.067 4.707 4.640 0.001 0.000 0.239 387 D C -0.466 175.937 176.300 0.171 0.000 1.136 387 D CA 0.608 54.722 54.000 0.189 0.000 0.879 387 D CB 0.257 41.109 40.800 0.086 0.000 1.195 387 D HN 0.295 nan 8.370 nan 0.000 0.443 388 Y N -1.705 118.593 120.300 -0.002 0.000 2.562 388 Y HA 0.605 5.155 4.550 0.000 0.000 0.345 388 Y C -1.229 174.560 175.900 -0.186 0.000 1.045 388 Y CA -1.694 56.375 58.100 -0.051 0.000 1.028 388 Y CB 0.535 39.001 38.460 0.010 0.000 1.297 388 Y HN 0.249 nan 8.280 nan 0.000 0.463 389 W N 1.312 122.679 121.300 0.113 0.000 2.316 389 W HA 0.633 5.293 4.660 0.000 0.000 0.321 389 W C -0.670 175.780 176.519 -0.115 0.000 1.203 389 W CA 0.095 57.406 57.345 -0.057 0.000 1.214 389 W CB 1.475 30.909 29.460 -0.044 0.000 1.169 389 W HN 0.718 nan 8.180 nan 0.000 0.561 390 C N 1.884 121.047 119.300 -0.227 0.000 3.236 390 C HA 0.530 4.990 4.460 0.001 0.000 0.312 390 C C -0.346 174.195 174.990 -0.748 0.000 1.374 390 C CA -0.676 58.058 59.018 -0.473 0.000 1.455 390 C CB 1.669 28.947 27.740 -0.770 0.000 1.834 390 C HN 0.686 nan 8.230 nan 0.000 0.460 391 D N -0.525 119.593 120.400 -0.470 0.000 2.497 391 D HA 0.521 5.161 4.640 0.001 0.000 0.243 391 D C -2.425 173.780 176.300 -0.157 0.000 1.039 391 D CA -1.557 52.264 54.000 -0.299 0.000 1.052 391 D CB 0.376 41.126 40.800 -0.082 0.000 1.344 391 D HN 0.110 nan 8.370 nan 0.000 0.553 392 P HA -0.098 nan 4.420 nan 0.000 0.221 392 P C 0.908 178.258 177.300 0.084 0.000 1.145 392 P CA 1.479 64.572 63.100 -0.013 0.000 0.795 392 P CB 0.003 31.801 31.700 0.164 0.000 0.775 393 S N -2.804 112.929 115.700 0.054 0.000 2.575 393 S HA 0.104 4.574 4.470 0.001 0.000 0.215 393 S C 0.920 175.503 174.600 -0.029 0.000 0.966 393 S CA -0.387 57.842 58.200 0.048 0.000 0.911 393 S CB -0.908 62.321 63.200 0.048 0.000 0.780 393 S HN 0.005 nan 8.310 nan 0.000 0.514 394 S N 3.882 119.561 115.700 -0.035 0.000 2.575 394 S HA 0.120 4.590 4.470 0.001 0.000 0.295 394 S C -1.131 173.346 174.600 -0.205 0.000 1.267 394 S CA -0.828 57.324 58.200 -0.080 0.000 1.074 394 S CB 0.638 63.855 63.200 0.027 0.000 0.829 394 S HN 0.361 nan 8.310 nan 0.000 0.497 395 P HA 0.009 nan 4.420 nan 0.000 0.242 395 P C 0.036 176.930 177.300 -0.678 0.000 1.197 395 P CA 0.747 63.453 63.100 -0.656 0.000 0.765 395 P CB -0.114 30.972 31.700 -1.024 0.000 0.936 396 Y N 0.527 120.714 120.300 -0.189 0.000 2.457 396 Y HA 0.250 4.800 4.550 0.001 0.000 0.263 396 Y C 1.606 177.380 175.900 -0.210 0.000 1.164 396 Y CA -0.529 57.485 58.100 -0.144 0.000 1.274 396 Y CB -0.224 38.215 38.460 -0.036 0.000 1.097 396 Y HN -0.019 nan 8.280 nan 0.000 0.523 397 I N -2.774 117.652 120.570 -0.240 0.000 2.740 397 I HA 0.635 4.806 4.170 0.001 0.000 0.303 397 I C -0.815 174.952 176.117 -0.583 0.000 1.044 397 I CA -0.887 60.312 61.300 -0.168 0.000 1.064 397 I CB 2.518 40.681 38.000 0.272 0.000 1.249 397 I HN -0.162 nan 8.210 nan 0.000 0.433 398 H N 1.816 120.787 119.070 -0.165 0.000 3.012 398 H HA 0.482 5.038 4.556 0.001 0.000 0.367 398 H C -2.809 172.011 175.328 -0.846 0.000 1.211 398 H CA -1.522 54.112 56.048 -0.691 0.000 1.139 398 H CB 2.377 31.631 29.762 -0.848 0.000 1.838 398 H HN 0.442 nan 8.280 nan 0.000 0.550 399 P HA 0.013 nan 4.420 nan 0.000 0.274 399 P C 0.197 177.314 177.300 -0.305 0.000 1.237 399 P CA -0.432 62.233 63.100 -0.726 0.000 0.793 399 P CB 0.903 32.230 31.700 -0.621 0.000 0.977 400 V N 2.020 121.692 119.914 -0.403 0.000 2.625 400 V HA 0.114 4.235 4.120 0.001 0.000 0.305 400 V C 1.819 177.694 176.094 -0.365 0.000 1.055 400 V CA 2.426 64.300 62.300 -0.709 0.000 1.209 400 V CB -0.828 30.321 31.823 -1.123 0.000 0.877 400 V HN 1.100 nan 8.190 nan 0.000 0.489 401 G N 4.373 113.085 108.800 -0.147 0.000 2.176 401 G HA2 -0.320 3.640 3.960 0.001 0.000 0.232 401 G HA3 -0.320 3.640 3.960 0.001 0.000 0.232 401 G C 0.486 175.441 174.900 0.092 0.000 0.986 401 G CA 0.578 45.703 45.100 0.042 0.000 0.643 401 G HN 0.919 nan 8.290 nan 0.000 0.522 402 W N 0.556 121.808 121.300 -0.079 0.000 2.355 402 W HA -0.030 4.630 4.660 0.001 0.000 0.309 402 W C 2.511 178.976 176.519 -0.091 0.000 1.206 402 W CA 2.568 59.839 57.345 -0.122 0.000 1.284 402 W CB -0.601 28.738 29.460 -0.201 0.000 1.145 402 W HN 0.314 nan 8.180 nan 0.000 0.502 403 C N 0.820 120.249 119.300 0.216 0.000 2.413 403 C HA -0.259 4.201 4.460 0.001 0.000 0.277 403 C C 2.749 177.655 174.990 -0.140 0.000 1.265 403 C CA 1.921 60.946 59.018 0.011 0.000 1.752 403 C CB -1.476 26.391 27.740 0.212 0.000 1.998 403 C HN 0.664 nan 8.230 nan 0.000 0.489 404 Q N 0.651 120.428 119.800 -0.038 0.000 2.269 404 Q HA -0.024 4.316 4.340 0.001 0.000 0.201 404 Q C 1.820 177.746 176.000 -0.124 0.000 0.946 404 Q CA 1.351 57.124 55.803 -0.049 0.000 0.877 404 Q CB -0.402 28.359 28.738 0.038 0.000 0.963 404 Q HN 0.480 nan 8.270 nan 0.000 0.472 405 K N -0.002 120.293 120.400 -0.176 0.000 2.147 405 K HA -0.089 4.231 4.320 0.001 0.000 0.205 405 K C 1.973 178.376 176.600 -0.327 0.000 1.049 405 K CA 1.278 57.433 56.287 -0.220 0.000 0.936 405 K CB 0.111 32.484 32.500 -0.213 0.000 0.722 405 K HN 0.262 nan 8.250 nan 0.000 0.446 406 Q N -0.715 118.767 119.800 -0.530 0.000 2.432 406 Q HA 0.038 4.378 4.340 0.001 0.000 0.205 406 Q C 0.978 176.773 176.000 -0.342 0.000 0.945 406 Q CA 0.860 56.314 55.803 -0.582 0.000 0.924 406 Q CB 0.573 28.652 28.738 -1.099 0.000 1.016 406 Q HN 0.505 nan 8.270 nan 0.000 0.503 407 G N 1.466 110.120 108.800 -0.244 0.000 2.221 407 G HA2 -0.263 3.698 3.960 0.001 0.000 0.265 407 G HA3 -0.263 3.698 3.960 0.001 0.000 0.265 407 G C 0.054 174.878 174.900 -0.126 0.000 1.041 407 G CA 0.448 45.459 45.100 -0.147 0.000 0.807 407 G HN 0.151 nan 8.290 nan 0.000 0.502 408 K N 0.347 120.657 120.400 -0.150 0.000 2.164 408 K HA 0.546 4.866 4.320 0.001 0.000 0.258 408 K C -2.498 174.089 176.600 -0.022 0.000 0.951 408 K CA -2.106 54.131 56.287 -0.083 0.000 0.844 408 K CB 1.823 34.262 32.500 -0.102 0.000 1.099 408 K HN -0.018 nan 8.250 nan 0.000 0.435 409 P HA 0.082 nan 4.420 nan 0.000 0.271 409 P C -0.824 176.493 177.300 0.028 0.000 1.216 409 P CA -0.513 62.592 63.100 0.008 0.000 0.771 409 P CB 0.426 32.127 31.700 0.000 0.000 0.864 410 L N 3.756 124.985 121.223 0.011 0.000 2.264 410 L HA 0.358 4.698 4.340 0.001 0.000 0.289 410 L C -0.235 176.562 176.870 -0.122 0.000 1.044 410 L CA 0.242 55.073 54.840 -0.016 0.000 0.807 410 L CB 0.691 42.745 42.059 -0.009 0.000 1.192 410 L HN 0.254 nan 8.230 nan 0.000 0.425 411 T N 7.828 122.313 114.554 -0.115 0.000 2.737 411 T HA 0.347 4.697 4.350 0.001 0.000 0.296 411 T C -2.357 172.160 174.700 -0.305 0.000 0.922 411 T CA -0.752 61.260 62.100 -0.147 0.000 1.079 411 T CB 0.442 69.257 68.868 -0.089 0.000 0.892 411 T HN 0.516 nan 8.240 nan 0.000 0.514 412 P HA 0.357 nan 4.420 nan 0.000 0.277 412 P C -2.735 174.332 177.300 -0.388 0.000 1.271 412 P CA -2.011 60.599 63.100 -0.817 0.000 0.795 412 P CB -0.396 30.822 31.700 -0.802 0.000 1.101 413 P HA 0.011 nan 4.420 nan 0.000 0.269 413 P C 0.037 177.284 177.300 -0.088 0.000 1.211 413 P CA 0.225 63.252 63.100 -0.122 0.000 0.781 413 P CB 0.053 31.700 31.700 -0.088 0.000 0.877 414 Q N 1.843 121.407 119.800 -0.393 0.000 2.269 414 Q HA -0.110 4.230 4.340 0.001 0.000 0.300 414 Q C 0.075 175.884 176.000 -0.320 0.000 1.070 414 Q CA 0.558 55.942 55.803 -0.698 0.000 0.957 414 Q CB -0.371 27.347 28.738 -1.699 0.000 1.131 414 Q HN 0.426 nan 8.270 nan 0.000 0.377 415 D N 2.387 122.672 120.400 -0.191 0.000 2.945 415 D HA -0.269 4.371 4.640 0.001 0.000 0.225 415 D C -1.376 174.906 176.300 -0.030 0.000 1.158 415 D CA 0.715 54.654 54.000 -0.102 0.000 0.805 415 D CB -1.466 39.249 40.800 -0.142 0.000 1.098 415 D HN 0.614 nan 8.370 nan 0.000 0.426 416 Y N 0.207 120.450 120.300 -0.095 0.000 2.620 416 Y HA 0.310 4.861 4.550 0.000 0.000 0.330 416 Y C -1.717 174.174 175.900 -0.015 0.000 1.186 416 Y CA -1.341 56.734 58.100 -0.043 0.000 1.467 416 Y CB 0.567 38.998 38.460 -0.048 0.000 1.262 416 Y HN -0.027 nan 8.280 nan 0.000 0.550 417 P HA 0.004 nan 4.420 nan 0.000 0.262 417 P C -0.652 176.606 177.300 -0.070 0.000 1.199 417 P CA 0.483 63.435 63.100 -0.246 0.000 0.763 417 P CB 0.289 31.784 31.700 -0.342 0.000 0.790 418 D N 4.289 124.697 120.400 0.013 0.000 2.828 418 D HA -0.127 4.514 4.640 0.001 0.000 0.241 418 D C -1.174 175.224 176.300 0.164 0.000 1.142 418 D CA 0.196 54.237 54.000 0.068 0.000 0.755 418 D CB -0.497 40.331 40.800 0.046 0.000 1.014 418 D HN 0.255 nan 8.370 nan 0.000 0.420 419 P HA -0.163 nan 4.420 nan 0.000 0.218 419 P C 1.059 178.430 177.300 0.119 0.000 1.146 419 P CA 1.001 64.208 63.100 0.178 0.000 0.813 419 P CB 0.243 31.998 31.700 0.091 0.000 0.778 420 D N -0.382 120.070 120.400 0.088 0.000 2.178 420 D HA -0.072 4.568 4.640 0.001 0.000 0.202 420 D C 1.041 177.388 176.300 0.078 0.000 0.974 420 D CA 0.928 54.966 54.000 0.062 0.000 0.841 420 D CB -0.470 40.356 40.800 0.043 0.000 0.953 420 D HN 0.229 nan 8.370 nan 0.000 0.478 421 N N 0.249 119.010 118.700 0.101 0.000 2.321 421 N HA 0.015 4.755 4.740 0.001 0.000 0.242 421 N C -0.114 175.461 175.510 0.108 0.000 1.141 421 N CA -0.314 52.788 53.050 0.087 0.000 0.864 421 N CB 0.007 38.531 38.487 0.062 0.000 1.100 421 N HN 0.110 nan 8.380 nan 0.000 0.510 422 F N 2.001 121.934 119.950 -0.028 0.000 2.623 422 F HA -0.029 4.499 4.527 0.001 0.000 0.383 422 F C 0.481 176.186 175.800 -0.158 0.000 1.077 422 F CA -0.223 57.672 58.000 -0.175 0.000 1.268 422 F CB 0.472 39.194 39.000 -0.463 0.000 1.053 422 F HN 0.043 nan 8.300 nan 0.000 0.571 423 C N 7.891 126.644 119.300 -0.911 0.000 2.364 423 C HA 0.286 4.746 4.460 0.001 0.000 0.324 423 C C 0.988 175.528 174.990 -0.749 0.000 1.234 423 C CA -1.122 57.583 59.018 -0.523 0.000 1.417 423 C CB -0.559 27.055 27.740 -0.211 0.000 2.101 423 C HN 1.148 nan 8.230 nan 0.000 0.466 424 W N 2.225 123.317 121.300 -0.347 0.000 2.335 424 W HA -0.102 4.559 4.660 0.001 0.000 0.311 424 W C 2.327 178.814 176.519 -0.053 0.000 1.213 424 W CA 1.981 59.271 57.345 -0.091 0.000 1.274 424 W CB 0.073 29.598 29.460 0.108 0.000 1.148 424 W HN 0.871 nan 8.180 nan 0.000 0.498 425 E N 0.859 121.182 120.200 0.205 0.000 2.058 425 E HA -0.331 4.020 4.350 0.001 0.000 0.194 425 E C 2.063 178.706 176.600 0.073 0.000 0.997 425 E CA 1.731 58.203 56.400 0.120 0.000 0.801 425 E CB -0.150 29.593 29.700 0.072 0.000 0.746 425 E HN 0.003 nan 8.360 nan 0.000 0.450 426 K N 0.006 120.414 120.400 0.014 0.000 2.026 426 K HA -0.208 4.112 4.320 0.001 0.000 0.208 426 K C 2.070 178.706 176.600 0.061 0.000 1.048 426 K CA 1.583 57.878 56.287 0.012 0.000 0.929 426 K CB -0.847 31.643 32.500 -0.017 0.000 0.713 426 K HN 0.216 nan 8.250 nan 0.000 0.439 427 Y N 0.957 121.174 120.300 -0.137 0.000 2.165 427 Y HA -0.144 4.406 4.550 0.000 0.000 0.286 427 Y C 1.639 177.604 175.900 0.108 0.000 1.155 427 Y CA 1.775 59.851 58.100 -0.039 0.000 1.164 427 Y CB -0.245 38.081 38.460 -0.223 0.000 0.978 427 Y HN 0.037 nan 8.280 nan 0.000 0.513 428 L N 0.025 121.352 121.223 0.174 0.000 2.042 428 L HA -0.227 4.114 4.340 0.001 0.000 0.210 428 L C 2.644 179.514 176.870 0.000 0.000 1.076 428 L CA 2.001 56.898 54.840 0.095 0.000 0.749 428 L CB -0.656 41.507 42.059 0.172 0.000 0.893 428 L HN 0.296 nan 8.230 nan 0.000 0.432 429 E N 0.768 120.979 120.200 0.018 0.000 2.072 429 E HA -0.257 4.093 4.350 0.001 0.000 0.191 429 E C 1.965 178.553 176.600 -0.020 0.000 0.985 429 E CA 1.524 57.925 56.400 0.002 0.000 0.801 429 E CB 0.037 29.745 29.700 0.014 0.000 0.750 429 E HN 0.668 nan 8.360 nan 0.000 0.452 430 E N 0.159 120.344 120.200 -0.026 0.000 2.208 430 E HA -0.118 4.232 4.350 0.001 0.000 0.193 430 E C 1.674 178.228 176.600 -0.076 0.000 0.988 430 E CA 1.565 57.948 56.400 -0.029 0.000 0.828 430 E CB -0.293 29.417 29.700 0.017 0.000 0.763 430 E HN 0.216 nan 8.360 nan 0.000 0.478 431 T N -2.939 111.517 114.554 -0.163 0.000 3.107 431 T HA 0.315 4.665 4.350 0.001 0.000 0.249 431 T C 1.390 176.035 174.700 -0.093 0.000 1.096 431 T CA 0.229 62.225 62.100 -0.174 0.000 1.012 431 T CB 0.263 68.913 68.868 -0.363 0.000 0.977 431 T HN 0.360 nan 8.240 nan 0.000 0.527 432 G N 1.135 109.897 108.800 -0.063 0.000 2.273 432 G HA2 0.055 4.016 3.960 0.001 0.000 0.280 432 G HA3 0.055 4.016 3.960 0.001 0.000 0.280 432 G C 0.125 175.007 174.900 -0.029 0.000 1.047 432 G CA -0.014 45.066 45.100 -0.034 0.000 0.869 432 G HN 1.216 nan 8.290 nan 0.000 0.502 433 A N -0.777 122.025 122.820 -0.030 0.000 2.354 433 A HA 0.948 5.268 4.320 0.001 0.000 0.321 433 A C 0.280 177.863 177.584 -0.001 0.000 1.125 433 A CA 0.255 52.284 52.037 -0.013 0.000 0.799 433 A CB 1.624 20.622 19.000 -0.002 0.000 1.293 433 A HN 0.967 nan 8.150 nan 0.000 0.452 434 S N -0.040 115.651 115.700 -0.015 0.000 2.578 434 S HA 0.710 5.180 4.470 0.001 0.000 0.301 434 S C 0.203 174.762 174.600 -0.067 0.000 1.091 434 S CA -0.156 58.022 58.200 -0.037 0.000 1.032 434 S CB 1.692 64.862 63.200 -0.051 0.000 1.064 434 S HN 1.330 nan 8.310 nan 0.000 0.508 435 A N 1.594 124.346 122.820 -0.113 0.000 2.388 435 A HA 0.513 4.834 4.320 0.001 0.000 0.257 435 A C 0.100 177.553 177.584 -0.219 0.000 1.095 435 A CA -0.493 51.427 52.037 -0.195 0.000 0.791 435 A CB -0.038 18.804 19.000 -0.263 0.000 1.029 435 A HN 0.664 nan 8.150 nan 0.000 0.489 436 V N 5.081 124.843 119.914 -0.253 0.000 2.584 436 V HA 0.065 4.185 4.120 0.001 0.000 0.303 436 V C -1.544 174.322 176.094 -0.379 0.000 1.035 436 V CA -0.467 61.571 62.300 -0.436 0.000 1.172 436 V CB -0.010 31.436 31.823 -0.627 0.000 0.896 436 V HN 0.858 nan 8.190 nan 0.000 0.486 437 P HA 0.107 nan 4.420 nan 0.000 0.271 437 P C 0.842 177.857 177.300 -0.475 0.000 1.218 437 P CA -0.061 62.712 63.100 -0.545 0.000 0.780 437 P CB 0.654 31.868 31.700 -0.810 0.000 0.901 438 T N 1.032 115.472 114.554 -0.191 0.000 2.833 438 T HA -0.101 4.249 4.350 0.001 0.000 0.269 438 T C 1.481 176.244 174.700 0.104 0.000 1.054 438 T CA 1.235 63.344 62.100 0.015 0.000 1.135 438 T CB -0.485 68.393 68.868 0.017 0.000 0.869 438 T HN 0.634 nan 8.240 nan 0.000 0.466 439 W N 1.618 122.972 121.300 0.090 0.000 2.421 439 W HA 0.140 4.800 4.660 0.001 0.000 0.270 439 W C 1.958 178.520 176.519 0.071 0.000 1.233 439 W CA 0.515 57.904 57.345 0.074 0.000 1.226 439 W CB -0.825 28.653 29.460 0.030 0.000 1.121 439 W HN 0.230 nan 8.180 nan 0.000 0.579 440 A N 0.721 123.262 122.820 -0.465 0.000 2.066 440 A HA 0.065 4.385 4.320 0.001 0.000 0.218 440 A C 0.420 177.939 177.584 -0.109 0.000 1.157 440 A CA 0.203 51.938 52.037 -0.504 0.000 0.670 440 A CB -1.040 17.144 19.000 -1.360 0.000 0.804 440 A HN 0.170 nan 8.150 nan 0.000 0.453 441 F N 1.329 121.282 119.950 0.004 0.000 2.438 441 F HA 0.344 4.872 4.527 0.000 0.000 0.356 441 F C 0.535 176.426 175.800 0.151 0.000 1.099 441 F CA -0.063 58.027 58.000 0.150 0.000 1.185 441 F CB 0.923 39.970 39.000 0.079 0.000 1.115 441 F HN -0.105 nan 8.300 nan 0.000 0.526 442 K N 2.879 123.453 120.400 0.290 0.000 2.203 442 K HA 0.518 4.838 4.320 0.001 0.000 0.251 442 K C -0.832 175.870 176.600 0.171 0.000 0.944 442 K CA -0.938 55.476 56.287 0.212 0.000 0.829 442 K CB 2.025 34.631 32.500 0.175 0.000 1.125 442 K HN 0.419 nan 8.250 nan 0.000 0.430 443 V N -0.318 119.683 119.914 0.145 0.000 2.555 443 V HA 0.373 4.494 4.120 0.001 0.000 0.286 443 V C 0.394 176.549 176.094 0.100 0.000 1.044 443 V CA -0.710 61.661 62.300 0.118 0.000 1.026 443 V CB 0.599 32.492 31.823 0.117 0.000 0.981 443 V HN 0.674 nan 8.190 nan 0.000 0.480 444 R N 5.487 126.034 120.500 0.078 0.000 2.254 444 R HA 0.516 4.856 4.340 0.001 0.000 0.318 444 R C -2.504 173.914 176.300 0.196 0.000 1.031 444 R CA -1.723 54.435 56.100 0.098 0.000 0.905 444 R CB 1.143 31.443 30.300 0.000 0.000 1.050 444 R HN 0.671 nan 8.270 nan 0.000 0.456 445 P HA 0.226 nan 4.420 nan 0.000 0.275 445 P C -2.538 174.834 177.300 0.121 0.000 1.228 445 P CA -1.369 61.800 63.100 0.116 0.000 0.786 445 P CB 0.253 31.996 31.700 0.071 0.000 0.927 446 P HA -0.011 nan 4.420 nan 0.000 0.267 446 P C -0.200 177.041 177.300 -0.099 0.000 1.201 446 P CA 0.307 63.262 63.100 -0.242 0.000 0.775 446 P CB -0.000 31.523 31.700 -0.295 0.000 0.854 447 H N -1.612 117.458 119.070 -0.001 0.000 2.671 447 H HA 0.380 4.937 4.556 0.001 0.000 0.372 447 H C 0.086 175.422 175.328 0.013 0.000 1.227 447 H CA -0.384 55.703 56.048 0.066 0.000 1.426 447 H CB 0.205 30.111 29.762 0.241 0.000 1.480 447 H HN 0.110 nan 8.280 nan 0.000 0.611 448 S N 0.921 116.698 115.700 0.129 0.000 2.651 448 S HA 0.186 4.656 4.470 0.001 0.000 0.246 448 S C -0.669 173.939 174.600 0.013 0.000 1.039 448 S CA -0.569 57.641 58.200 0.017 0.000 1.013 448 S CB -0.567 62.585 63.200 -0.080 0.000 0.861 448 S HN 0.403 nan 8.310 nan 0.000 0.485 449 F N 2.240 122.319 119.950 0.215 0.000 2.529 449 F HA 0.279 4.806 4.527 0.001 0.000 0.365 449 F C 0.419 176.267 175.800 0.080 0.000 1.102 449 F CA -0.122 57.895 58.000 0.028 0.000 1.271 449 F CB 0.319 39.199 39.000 -0.199 0.000 1.120 449 F HN 0.041 nan 8.300 nan 0.000 0.579 450 L N 3.305 124.640 121.223 0.187 0.000 2.342 450 L HA 0.496 4.837 4.340 0.001 0.000 0.271 450 L C -0.525 176.405 176.870 0.099 0.000 1.008 450 L CA -1.499 53.413 54.840 0.120 0.000 0.818 450 L CB 1.530 43.626 42.059 0.061 0.000 1.296 450 L HN 0.170 nan 8.230 nan 0.000 0.427 451 V N 3.154 123.109 119.914 0.067 0.000 2.681 451 V HA -0.129 3.991 4.120 0.001 0.000 0.306 451 V C 0.685 176.805 176.094 0.044 0.000 1.077 451 V CA 0.887 63.208 62.300 0.036 0.000 1.224 451 V CB -0.167 31.667 31.823 0.019 0.000 0.879 451 V HN 1.034 nan 8.190 nan 0.000 0.494 452 N N 0.883 119.611 118.700 0.047 0.000 2.962 452 N HA -0.182 4.558 4.740 0.001 0.000 0.206 452 N C 0.119 175.690 175.510 0.101 0.000 0.907 452 N CA 1.147 54.240 53.050 0.072 0.000 1.029 452 N CB -1.030 37.491 38.487 0.057 0.000 1.009 452 N HN 0.688 nan 8.380 nan 0.000 0.587 453 M N 1.424 121.085 119.600 0.101 0.000 2.250 453 M HA 0.034 4.514 4.480 0.001 0.000 0.337 453 M C 0.697 177.095 176.300 0.164 0.000 1.161 453 M CA 1.111 56.486 55.300 0.125 0.000 1.088 453 M CB 0.475 33.159 32.600 0.140 0.000 1.639 453 M HN -0.080 nan 8.290 nan 0.000 0.447 454 K N 3.536 124.047 120.400 0.185 0.000 2.166 454 K HA 0.879 5.199 4.320 0.001 0.000 0.245 454 K C -0.721 175.987 176.600 0.180 0.000 0.967 454 K CA -0.754 55.696 56.287 0.271 0.000 0.863 454 K CB 1.917 34.705 32.500 0.480 0.000 1.107 454 K HN 0.669 nan 8.250 nan 0.000 0.436 455 L N -2.600 118.794 121.223 0.285 0.000 2.910 455 L HA 0.523 4.864 4.340 0.001 0.000 0.271 455 L C -1.596 175.505 176.870 0.386 0.000 1.056 455 L CA -1.163 53.816 54.840 0.232 0.000 1.006 455 L CB 1.584 43.850 42.059 0.346 0.000 1.589 455 L HN 0.457 nan 8.230 nan 0.000 0.365 456 E N 0.348 120.722 120.200 0.290 0.000 2.187 456 E HA 0.765 5.115 4.350 0.001 0.000 0.268 456 E C -1.158 175.559 176.600 0.194 0.000 0.896 456 E CA -0.844 55.743 56.400 0.311 0.000 0.766 456 E CB 2.275 32.181 29.700 0.343 0.000 1.142 456 E HN 0.784 nan 8.360 nan 0.000 0.408 457 A N 2.405 125.363 122.820 0.230 0.000 2.393 457 A HA 0.451 4.772 4.320 0.001 0.000 0.306 457 A C -0.477 177.237 177.584 0.217 0.000 1.050 457 A CA -0.707 51.460 52.037 0.216 0.000 0.724 457 A CB 1.162 20.310 19.000 0.247 0.000 1.248 457 A HN 0.417 nan 8.150 nan 0.000 0.424 458 V N 2.631 122.605 119.914 0.100 0.000 2.617 458 V HA -0.029 4.092 4.120 0.001 0.000 0.304 458 V C 0.594 176.713 176.094 0.042 0.000 1.040 458 V CA 0.297 62.596 62.300 -0.002 0.000 1.149 458 V CB 0.476 32.285 31.823 -0.023 0.000 0.914 458 V HN 0.893 nan 8.190 nan 0.000 0.487 459 D N 4.385 124.673 120.400 -0.187 0.000 2.371 459 D HA 0.083 4.724 4.640 0.001 0.000 0.256 459 D C 1.218 177.377 176.300 -0.235 0.000 1.193 459 D CA 0.062 53.871 54.000 -0.318 0.000 0.881 459 D CB 0.674 41.110 40.800 -0.607 0.000 1.143 459 D HN 0.434 nan 8.370 nan 0.000 0.473 460 R N 2.873 123.211 120.500 -0.270 0.000 2.148 460 R HA -0.045 4.295 4.340 0.001 0.000 0.227 460 R C 1.911 178.074 176.300 -0.229 0.000 1.103 460 R CA 0.732 56.644 56.100 -0.313 0.000 0.983 460 R CB 0.245 30.223 30.300 -0.537 0.000 0.874 460 R HN 0.354 nan 8.270 nan 0.000 0.451 461 R N 0.036 120.384 120.500 -0.253 0.000 2.119 461 R HA 0.003 4.343 4.340 0.001 0.000 0.222 461 R C 0.131 176.312 176.300 -0.199 0.000 1.088 461 R CA 0.794 56.760 56.100 -0.223 0.000 0.984 461 R CB 0.240 30.358 30.300 -0.304 0.000 0.884 461 R HN -0.034 nan 8.270 nan 0.000 0.447 462 N N -0.235 118.321 118.700 -0.240 0.000 2.690 462 N HA 0.143 4.883 4.740 0.001 0.000 0.255 462 N C -2.406 172.990 175.510 -0.191 0.000 1.195 462 N CA -2.085 50.856 53.050 -0.181 0.000 0.790 462 N CB 1.679 40.046 38.487 -0.200 0.000 1.216 462 N HN -0.136 nan 8.380 nan 0.000 0.528 463 P HA -0.005 nan 4.420 nan 0.000 0.234 463 P C 0.831 177.883 177.300 -0.414 0.000 1.167 463 P CA 0.410 63.420 63.100 -0.150 0.000 0.763 463 P CB 0.236 31.957 31.700 0.036 0.000 0.835 464 A N -0.397 122.173 122.820 -0.418 0.000 2.119 464 A HA 0.014 4.334 4.320 0.001 0.000 0.217 464 A C 1.289 178.609 177.584 -0.440 0.000 1.153 464 A CA 0.597 52.203 52.037 -0.718 0.000 0.692 464 A CB -0.805 18.053 19.000 -0.236 0.000 0.799 464 A HN 0.192 nan 8.150 nan 0.000 0.458 465 L N 0.043 121.085 121.223 -0.302 0.000 2.343 465 L HA 0.538 4.878 4.340 0.001 0.000 0.275 465 L C -0.550 176.180 176.870 -0.232 0.000 1.056 465 L CA -0.422 54.282 54.840 -0.226 0.000 0.804 465 L CB 1.452 43.346 42.059 -0.275 0.000 1.203 465 L HN 0.098 nan 8.230 nan 0.000 0.440 466 I N 2.385 122.859 120.570 -0.161 0.000 2.465 466 I HA 0.471 4.642 4.170 0.001 0.000 0.291 466 I C -0.353 175.668 176.117 -0.160 0.000 1.014 466 I CA -0.570 60.638 61.300 -0.153 0.000 1.093 466 I CB 1.938 39.850 38.000 -0.146 0.000 1.267 466 I HN 0.596 nan 8.210 nan 0.000 0.431 467 R N 4.002 124.395 120.500 -0.179 0.000 2.803 467 R HA 0.585 4.925 4.340 0.001 0.000 0.276 467 R C -0.987 175.328 176.300 0.025 0.000 0.978 467 R CA -1.052 54.916 56.100 -0.220 0.000 0.939 467 R CB 2.639 32.576 30.300 -0.605 0.000 1.179 467 R HN 0.279 nan 8.270 nan 0.000 0.472 468 V N 2.067 121.938 119.914 -0.072 0.000 2.644 468 V HA 0.144 4.264 4.120 0.001 0.000 0.305 468 V C 0.357 176.609 176.094 0.263 0.000 1.053 468 V CA 0.757 63.084 62.300 0.045 0.000 1.186 468 V CB 0.682 32.278 31.823 -0.379 0.000 0.895 468 V HN 0.927 nan 8.190 nan 0.000 0.490 469 A N 4.596 127.638 122.820 0.371 0.000 2.527 469 A HA 0.896 5.216 4.320 0.001 0.000 0.293 469 A C -0.557 177.177 177.584 0.250 0.000 1.117 469 A CA -0.577 51.614 52.037 0.257 0.000 0.723 469 A CB 2.166 21.254 19.000 0.147 0.000 1.313 469 A HN 0.672 nan 8.150 nan 0.000 0.411 470 S N -0.510 115.268 115.700 0.130 0.000 2.536 470 S HA 0.521 4.991 4.470 0.001 0.000 0.287 470 S C -0.741 173.860 174.600 0.002 0.000 1.101 470 S CA -0.495 57.794 58.200 0.148 0.000 0.950 470 S CB 1.750 65.097 63.200 0.245 0.000 1.056 470 S HN 0.765 nan 8.310 nan 0.000 0.481 471 V N 3.179 123.087 119.914 -0.010 0.000 2.421 471 V HA 0.122 4.242 4.120 0.001 0.000 0.271 471 V C 1.257 177.296 176.094 -0.092 0.000 1.031 471 V CA 0.327 62.562 62.300 -0.108 0.000 1.032 471 V CB 0.622 32.410 31.823 -0.057 0.000 1.009 471 V HN 0.983 nan 8.190 nan 0.000 0.477 472 E N 3.425 123.512 120.200 -0.188 0.000 2.216 472 E HA 0.069 4.419 4.350 0.001 0.000 0.192 472 E C 0.369 176.852 176.600 -0.195 0.000 0.973 472 E CA 0.621 56.919 56.400 -0.171 0.000 0.851 472 E CB 0.423 30.002 29.700 -0.202 0.000 0.804 472 E HN 0.798 nan 8.360 nan 0.000 0.477 473 D N -1.281 118.950 120.400 -0.282 0.000 2.653 473 D HA 0.312 4.953 4.640 0.001 0.000 0.258 473 D C -1.675 174.555 176.300 -0.117 0.000 1.252 473 D CA -0.236 53.663 54.000 -0.169 0.000 0.777 473 D CB 1.952 42.658 40.800 -0.155 0.000 1.339 473 D HN -0.042 nan 8.370 nan 0.000 0.422 474 V N -1.608 118.424 119.914 0.196 0.000 2.971 474 V HA 0.831 4.952 4.120 0.001 0.000 0.309 474 V C -0.477 175.859 176.094 0.404 0.000 1.130 474 V CA -0.667 61.842 62.300 0.348 0.000 0.964 474 V CB 1.864 33.860 31.823 0.289 0.000 1.029 474 V HN 0.577 nan 8.190 nan 0.000 0.427 475 E N 1.284 121.721 120.200 0.395 0.000 2.450 475 E HA 0.424 4.774 4.350 0.001 0.000 0.248 475 E C -0.281 176.281 176.600 -0.064 0.000 0.930 475 E CA -0.670 55.797 56.400 0.110 0.000 0.854 475 E CB 1.238 30.936 29.700 -0.004 0.000 1.355 475 E HN 0.759 nan 8.360 nan 0.000 0.402 476 D N 0.112 120.393 120.400 -0.198 0.000 2.123 476 D HA -0.131 4.510 4.640 0.001 0.000 0.196 476 D C 0.957 176.866 176.300 -0.652 0.000 0.992 476 D CA 1.522 55.226 54.000 -0.494 0.000 0.833 476 D CB 0.069 40.554 40.800 -0.524 0.000 0.954 476 D HN 0.344 nan 8.370 nan 0.000 0.455 477 H N -1.184 117.916 119.070 0.049 0.000 3.078 477 H HA 0.383 4.940 4.556 0.001 0.000 0.263 477 H C 0.072 175.569 175.328 0.282 0.000 1.177 477 H CA -0.110 56.045 56.048 0.178 0.000 1.128 477 H CB 1.258 31.026 29.762 0.011 0.000 1.623 477 H HN -0.014 nan 8.280 nan 0.000 0.592 478 R N 1.104 121.846 120.500 0.404 0.000 2.795 478 R HA 0.583 4.923 4.340 0.001 0.000 0.275 478 R C -0.462 176.074 176.300 0.393 0.000 0.981 478 R CA -0.794 55.516 56.100 0.351 0.000 0.917 478 R CB 2.864 33.373 30.300 0.348 0.000 1.202 478 R HN 0.063 nan 8.270 nan 0.000 0.469 479 I N -2.044 118.578 120.570 0.088 0.000 2.608 479 I HA 0.551 4.722 4.170 0.001 0.000 0.295 479 I C -0.964 174.865 176.117 -0.480 0.000 1.049 479 I CA -0.954 60.220 61.300 -0.209 0.000 1.063 479 I CB 2.277 39.916 38.000 -0.602 0.000 1.248 479 I HN 0.390 nan 8.210 nan 0.000 0.424 480 K N 6.156 125.972 120.400 -0.973 0.000 2.234 480 K HA 0.501 4.821 4.320 0.001 0.000 0.277 480 K C -0.904 175.185 176.600 -0.852 0.000 1.038 480 K CA -0.685 54.818 56.287 -1.306 0.000 0.888 480 K CB 0.998 32.372 32.500 -1.877 0.000 1.091 480 K HN 0.562 nan 8.250 nan 0.000 0.467 481 I N 3.982 123.962 120.570 -0.984 0.000 2.396 481 I HA 0.141 4.311 4.170 0.001 0.000 0.292 481 I C -0.056 175.645 176.117 -0.692 0.000 0.999 481 I CA -0.466 60.287 61.300 -0.911 0.000 1.310 481 I CB 1.021 38.197 38.000 -1.372 0.000 1.404 481 I HN 0.723 nan 8.210 nan 0.000 0.496 482 H N 5.899 124.662 119.070 -0.512 0.000 2.495 482 H HA 0.472 5.029 4.556 0.001 0.000 0.348 482 H C -1.399 173.773 175.328 -0.259 0.000 1.113 482 H CA -0.580 55.278 56.048 -0.317 0.000 1.195 482 H CB 1.111 30.826 29.762 -0.078 0.000 1.521 482 H HN 0.229 nan 8.280 nan 0.000 0.509 483 F N 3.296 122.942 119.950 -0.507 0.000 2.405 483 F HA 0.167 4.694 4.527 0.001 0.000 0.358 483 F C 0.165 175.679 175.800 -0.476 0.000 1.151 483 F CA -0.849 56.934 58.000 -0.362 0.000 1.161 483 F CB -0.130 38.705 39.000 -0.276 0.000 1.245 483 F HN 0.570 nan 8.300 nan 0.000 0.545 484 D N 2.195 122.559 120.400 -0.060 0.000 2.752 484 D HA 0.265 4.906 4.640 0.001 0.000 0.225 484 D C 1.305 177.691 176.300 0.143 0.000 1.104 484 D CA 1.807 55.880 54.000 0.122 0.000 0.832 484 D CB 0.401 41.357 40.800 0.260 0.000 1.161 484 D HN 0.853 nan 8.370 nan 0.000 0.505 485 G N 0.734 109.601 108.800 0.112 0.000 2.217 485 G HA2 -0.260 3.700 3.960 0.001 0.000 0.246 485 G HA3 -0.260 3.700 3.960 0.001 0.000 0.246 485 G C -0.151 174.611 174.900 -0.230 0.000 0.990 485 G CA -0.250 44.804 45.100 -0.077 0.000 0.627 485 G HN 0.433 nan 8.290 nan 0.000 0.522 486 W N 0.827 122.125 121.300 -0.003 0.000 2.578 486 W HA 0.743 5.403 4.660 0.000 0.000 0.353 486 W C 0.937 177.529 176.519 0.122 0.000 1.088 486 W CA -0.257 57.134 57.345 0.076 0.000 1.235 486 W CB 1.176 30.709 29.460 0.122 0.000 1.362 486 W HN 0.279 nan 8.180 nan 0.000 0.592 487 S N 1.005 116.971 115.700 0.444 0.000 2.561 487 S HA -0.131 4.340 4.470 0.001 0.000 0.294 487 S C 1.098 175.823 174.600 0.209 0.000 1.294 487 S CA 0.085 58.428 58.200 0.237 0.000 1.055 487 S CB 0.251 63.521 63.200 0.116 0.000 0.819 487 S HN 0.541 nan 8.310 nan 0.000 0.503 488 H N 3.588 122.778 119.070 0.201 0.000 2.546 488 H HA 0.018 4.574 4.556 0.001 0.000 0.277 488 H C 2.135 177.493 175.328 0.050 0.000 1.004 488 H CA 0.978 57.114 56.048 0.148 0.000 1.231 488 H CB -0.612 29.158 29.762 0.013 0.000 1.382 488 H HN 0.824 nan 8.280 nan 0.000 0.580 489 G N 0.094 108.905 108.800 0.019 0.000 2.462 489 G HA2 -0.260 3.700 3.960 0.001 0.000 0.220 489 G HA3 -0.260 3.700 3.960 0.001 0.000 0.220 489 G C 0.880 175.678 174.900 -0.170 0.000 1.121 489 G CA 0.448 45.458 45.100 -0.151 0.000 0.758 489 G HN 0.379 nan 8.290 nan 0.000 0.559 490 Y N 1.092 121.487 120.300 0.160 0.000 2.490 490 Y HA 0.203 4.753 4.550 0.000 0.000 0.281 490 Y C 0.640 176.636 175.900 0.161 0.000 1.174 490 Y CA -1.198 56.988 58.100 0.144 0.000 1.295 490 Y CB -0.181 38.367 38.460 0.146 0.000 1.062 490 Y HN 0.037 nan 8.280 nan 0.000 0.522 491 D N 1.069 121.608 120.400 0.233 0.000 2.400 491 D HA 0.207 4.847 4.640 0.001 0.000 0.238 491 D C -0.340 176.030 176.300 0.116 0.000 1.157 491 D CA 0.693 54.744 54.000 0.086 0.000 0.889 491 D CB 0.380 41.212 40.800 0.053 0.000 1.199 491 D HN 0.166 nan 8.370 nan 0.000 0.436 492 F N -1.785 118.018 119.950 -0.244 0.000 2.650 492 F HA 0.508 5.035 4.527 0.001 0.000 0.310 492 F C -1.671 173.963 175.800 -0.277 0.000 1.112 492 F CA -1.521 56.367 58.000 -0.188 0.000 0.986 492 F CB 0.509 39.439 39.000 -0.117 0.000 1.285 492 F HN 0.166 nan 8.300 nan 0.000 0.440 493 W N 4.635 125.941 121.300 0.011 0.000 2.261 493 W HA 0.692 5.352 4.660 0.000 0.000 0.323 493 W C -0.404 176.116 176.519 0.002 0.000 1.243 493 W CA -0.456 56.847 57.345 -0.069 0.000 1.210 493 W CB 1.324 30.772 29.460 -0.020 0.000 1.149 493 W HN 0.641 nan 8.180 nan 0.000 0.562 494 I N 2.813 123.475 120.570 0.153 0.000 2.752 494 I HA 0.147 4.317 4.170 0.001 0.000 0.295 494 I C -0.905 175.264 176.117 0.086 0.000 1.219 494 I CA -0.944 60.401 61.300 0.074 0.000 1.030 494 I CB 1.590 39.552 38.000 -0.064 0.000 1.259 494 I HN 0.214 nan 8.210 nan 0.000 0.423 495 D N 5.291 125.769 120.400 0.131 0.000 2.424 495 D HA 0.148 4.788 4.640 0.001 0.000 0.244 495 D C 0.930 177.267 176.300 0.062 0.000 1.134 495 D CA 0.233 54.325 54.000 0.154 0.000 0.881 495 D CB 1.765 42.682 40.800 0.196 0.000 1.191 495 D HN 0.642 nan 8.370 nan 0.000 0.445 496 A N 2.751 125.589 122.820 0.030 0.000 2.076 496 A HA -0.206 4.115 4.320 0.001 0.000 0.220 496 A C 1.332 178.921 177.584 0.008 0.000 1.160 496 A CA 1.531 53.505 52.037 -0.104 0.000 0.653 496 A CB -0.199 18.789 19.000 -0.020 0.000 0.801 496 A HN 0.607 nan 8.150 nan 0.000 0.455 497 D N -1.887 118.561 120.400 0.080 0.000 2.340 497 D HA 0.032 4.673 4.640 0.001 0.000 0.217 497 D C 0.449 176.783 176.300 0.057 0.000 1.081 497 D CA -0.396 53.651 54.000 0.079 0.000 0.842 497 D CB -1.128 39.719 40.800 0.078 0.000 0.934 497 D HN 0.584 nan 8.370 nan 0.000 0.511 498 H N 1.813 120.873 119.070 -0.016 0.000 3.001 498 H HA 0.056 4.612 4.556 0.000 0.000 0.334 498 H C -1.190 174.095 175.328 -0.071 0.000 1.034 498 H CA -0.746 55.285 56.048 -0.029 0.000 1.420 498 H CB 1.212 30.958 29.762 -0.026 0.000 1.405 498 H HN -0.163 nan 8.280 nan 0.000 0.593 499 P HA -0.121 nan 4.420 nan 0.000 0.228 499 P C -0.073 177.165 177.300 -0.102 0.000 1.151 499 P CA 0.997 64.028 63.100 -0.115 0.000 0.770 499 P CB 0.418 32.042 31.700 -0.127 0.000 0.786 500 D N 0.128 120.612 120.400 0.141 0.000 2.427 500 D HA 0.175 4.815 4.640 0.001 0.000 0.224 500 D C 0.849 176.974 176.300 -0.292 0.000 1.157 500 D CA 0.009 53.990 54.000 -0.031 0.000 0.828 500 D CB 0.088 40.984 40.800 0.159 0.000 0.974 500 D HN 0.376 nan 8.370 nan 0.000 0.498 501 I N -2.498 117.772 120.570 -0.500 0.000 2.646 501 I HA 0.533 4.704 4.170 0.001 0.000 0.299 501 I C -0.615 175.039 176.117 -0.771 0.000 1.036 501 I CA -0.687 60.355 61.300 -0.429 0.000 1.074 501 I CB 2.375 40.291 38.000 -0.140 0.000 1.258 501 I HN -0.234 nan 8.210 nan 0.000 0.430 502 H N 2.395 121.346 119.070 -0.199 0.000 3.016 502 H HA 0.478 5.034 4.556 0.000 0.000 0.362 502 H C -2.823 172.073 175.328 -0.720 0.000 1.233 502 H CA -1.631 54.026 56.048 -0.650 0.000 1.124 502 H CB 2.300 31.491 29.762 -0.951 0.000 1.850 502 H HN 0.413 nan 8.280 nan 0.000 0.549 503 P HA 0.140 nan 4.420 nan 0.000 0.274 503 P C -0.275 176.897 177.300 -0.213 0.000 1.231 503 P CA -0.420 62.279 63.100 -0.667 0.000 0.790 503 P CB 0.396 31.715 31.700 -0.635 0.000 0.951 504 A N 1.616 124.257 122.820 -0.299 0.000 2.587 504 A HA 0.361 4.681 4.320 0.001 0.000 0.235 504 A C 1.519 178.974 177.584 -0.214 0.000 1.044 504 A CA 1.075 52.797 52.037 -0.526 0.000 0.754 504 A CB -1.628 16.510 19.000 -1.436 0.000 0.968 504 A HN 0.905 nan 8.150 nan 0.000 0.509 505 G N 0.940 109.789 108.800 0.081 0.000 2.213 505 G HA2 -0.326 3.634 3.960 0.001 0.000 0.226 505 G HA3 -0.326 3.634 3.960 0.001 0.000 0.226 505 G C 0.841 175.827 174.900 0.142 0.000 0.992 505 G CA 0.927 46.113 45.100 0.144 0.000 0.632 505 G HN 1.254 nan 8.290 nan 0.000 0.511 506 W N 0.814 122.097 121.300 -0.029 0.000 2.354 506 W HA -0.034 4.626 4.660 0.000 0.000 0.315 506 W C 2.628 179.102 176.519 -0.076 0.000 1.206 506 W CA 2.753 60.034 57.345 -0.108 0.000 1.290 506 W CB -0.692 28.660 29.460 -0.180 0.000 1.152 506 W HN 0.344 nan 8.180 nan 0.000 0.489 507 C N -0.485 118.935 119.300 0.199 0.000 2.393 507 C HA -0.241 4.220 4.460 0.001 0.000 0.276 507 C C 3.130 178.112 174.990 -0.012 0.000 1.215 507 C CA 1.874 60.936 59.018 0.073 0.000 1.743 507 C CB -1.585 26.283 27.740 0.214 0.000 2.044 507 C HN 0.527 nan 8.230 nan 0.000 0.464 508 S N 0.069 115.810 115.700 0.070 0.000 2.359 508 S HA -0.227 4.243 4.470 0.001 0.000 0.223 508 S C 1.823 176.399 174.600 -0.039 0.000 1.039 508 S CA 1.832 60.062 58.200 0.050 0.000 1.042 508 S CB -0.252 63.024 63.200 0.125 0.000 0.915 508 S HN 0.670 nan 8.310 nan 0.000 0.439 509 K N -0.019 120.326 120.400 -0.092 0.000 2.288 509 K HA 0.003 4.323 4.320 0.001 0.000 0.201 509 K C 2.032 178.484 176.600 -0.246 0.000 1.048 509 K CA 1.439 57.639 56.287 -0.146 0.000 0.956 509 K CB -0.114 32.299 32.500 -0.146 0.000 0.746 509 K HN 0.669 nan 8.250 nan 0.000 0.461 510 T N -3.603 110.725 114.554 -0.377 0.000 3.044 510 T HA 0.177 4.527 4.350 0.001 0.000 0.250 510 T C 1.262 175.831 174.700 -0.219 0.000 1.081 510 T CA 0.312 62.153 62.100 -0.432 0.000 1.040 510 T CB 0.602 68.948 68.868 -0.871 0.000 0.962 510 T HN 0.235 nan 8.240 nan 0.000 0.506 511 G N 1.274 109.988 108.800 -0.144 0.000 2.142 511 G HA2 -0.215 3.745 3.960 0.001 0.000 0.225 511 G HA3 -0.215 3.745 3.960 0.001 0.000 0.225 511 G C -0.212 174.659 174.900 -0.049 0.000 1.015 511 G CA -0.019 45.037 45.100 -0.073 0.000 0.716 511 G HN 0.812 nan 8.290 nan 0.000 0.508 512 H N 0.765 119.753 119.070 -0.136 0.000 2.458 512 H HA 0.466 5.022 4.556 0.001 0.000 0.330 512 H C -2.301 172.988 175.328 -0.064 0.000 1.111 512 H CA -1.572 54.418 56.048 -0.097 0.000 1.245 512 H CB 1.809 31.513 29.762 -0.097 0.000 1.456 512 H HN 0.068 nan 8.280 nan 0.000 0.488 513 P HA -0.031 nan 4.420 nan 0.000 0.265 513 P C -0.707 176.666 177.300 0.122 0.000 1.193 513 P CA -0.191 62.908 63.100 -0.001 0.000 0.765 513 P CB 0.516 32.152 31.700 -0.106 0.000 0.823 514 L N 3.658 124.893 121.223 0.019 0.000 2.307 514 L HA 0.301 4.641 4.340 0.001 0.000 0.284 514 L C -0.343 176.400 176.870 -0.212 0.000 1.023 514 L CA -0.334 54.476 54.840 -0.050 0.000 0.810 514 L CB 1.064 43.104 42.059 -0.032 0.000 1.231 514 L HN 0.207 nan 8.230 nan 0.000 0.423 515 Q N 6.721 126.376 119.800 -0.242 0.000 2.295 515 Q HA 0.353 4.694 4.340 0.001 0.000 0.259 515 Q C -2.281 173.403 176.000 -0.528 0.000 0.976 515 Q CA -1.790 53.824 55.803 -0.316 0.000 0.923 515 Q CB 0.700 29.290 28.738 -0.246 0.000 1.185 515 Q HN 0.476 nan 8.270 nan 0.000 0.410 516 P HA 0.268 nan 4.420 nan 0.000 0.276 516 P C -2.485 174.407 177.300 -0.680 0.000 1.252 516 P CA -1.689 60.694 63.100 -1.195 0.000 0.802 516 P CB -0.220 30.651 31.700 -1.381 0.000 1.035 517 P HA 0.025 nan 4.420 nan 0.000 0.265 517 P C -0.048 177.101 177.300 -0.252 0.000 1.187 517 P CA 0.019 62.943 63.100 -0.293 0.000 0.766 517 P CB 0.100 31.674 31.700 -0.211 0.000 0.820 518 L N 3.087 124.130 121.223 -0.299 0.000 2.584 518 L HA 0.208 4.548 4.340 0.001 0.000 0.272 518 L C 1.056 177.783 176.870 -0.239 0.000 1.195 518 L CA 0.980 55.572 54.840 -0.413 0.000 0.920 518 L CB -0.666 40.875 42.059 -0.863 0.000 1.173 518 L HN 0.455 nan 8.230 nan 0.000 0.489 519 G N 4.909 113.607 108.800 -0.170 0.000 2.580 519 G HA2 0.529 4.489 3.960 0.001 0.000 0.278 519 G HA3 0.529 4.489 3.960 0.001 0.000 0.278 519 G C -2.043 172.801 174.900 -0.094 0.000 1.212 519 G CA -0.907 44.142 45.100 -0.084 0.000 0.939 519 G HN 0.637 nan 8.290 nan 0.000 0.513 520 P HA 0.000 nan 4.420 nan 0.000 0.216 520 P CA 0.000 63.072 63.100 -0.047 0.000 0.800 520 P CB 0.000 31.688 31.700 -0.020 0.000 0.726