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 3cki_1_A DATA FIRST_RESID 219 DATA SEQUENCE DPMKNTcKLL VVADHRFYRY MGRGEESTTT NYLIELIDRV DDIYRNTAWD DATA SEQUENCE NAGFKGYGIQ IEQIRILKSP QEVKPGEKHY NMAKSYPNEE KDAWDVKMLL DATA SEQUENCE EQFSFDIAEE ASKVcLAHLF TYQDFDMGTL GLAYVGSPRA NSHGGVcPKA DATA SEQUENCE YYSPVGKKNI YLNSGLTSTK NYGKTILTKE ADLVTTHELG HNFGAEHDPD DATA SEQUENCE GLAEcAPNED QGGKYVMYPI AVSGDHENNK MFSQcSKQSI YKTIESKAQE DATA SEQUENCE cFQERS 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 219 D HA 0.000 nan 4.640 nan 0.000 0.175 219 D C 0.000 176.325 176.300 0.042 0.000 2.045 219 D CA 0.000 54.036 54.000 0.060 0.000 0.868 219 D CB 0.000 40.830 40.800 0.050 0.000 0.688 220 P HA 0.091 nan 4.420 nan 0.000 0.248 220 P C 0.311 177.556 177.300 -0.093 0.000 1.553 220 P CA 0.350 63.379 63.100 -0.118 0.000 0.901 220 P CB 0.012 31.630 31.700 -0.136 0.000 1.816 221 M N -0.471 119.107 119.600 -0.037 0.000 3.049 221 M HA 0.187 4.577 4.480 -0.149 0.000 0.234 221 M C 0.152 176.456 176.300 0.008 0.000 1.632 221 M CA 1.123 56.413 55.300 -0.017 0.000 1.259 221 M CB 0.464 33.066 32.600 0.005 0.000 1.199 221 M HN -0.347 nan 8.290 nan 0.000 0.580 222 K N 2.607 123.043 120.400 0.060 0.000 2.111 222 K HA 0.171 4.401 4.320 -0.149 0.000 0.249 222 K C -0.393 176.361 176.600 0.256 0.000 1.157 222 K CA 0.186 56.561 56.287 0.146 0.000 1.048 222 K CB -0.919 31.674 32.500 0.155 0.000 1.498 222 K HN 0.605 nan 8.250 nan 0.000 0.344 223 N N -0.282 118.505 118.700 0.145 0.000 2.197 223 N HA 0.025 4.675 4.740 -0.149 0.000 0.228 223 N C -0.788 174.831 175.510 0.181 0.000 1.212 223 N CA -0.523 52.585 53.050 0.096 0.000 0.883 223 N CB 0.912 39.136 38.487 -0.438 0.000 1.107 223 N HN -0.042 nan 8.380 nan 0.000 0.519 224 T N 0.770 115.356 114.554 0.052 0.000 2.879 224 T HA 0.237 4.497 4.350 -0.149 0.000 0.290 224 T C -1.027 173.363 174.700 -0.518 0.000 0.993 224 T CA -0.553 61.441 62.100 -0.176 0.000 0.975 224 T CB 1.878 70.695 68.868 -0.085 0.000 0.981 224 T HN 0.235 nan 8.240 nan 0.000 0.439 225 c N 5.587 123.750 118.600 -0.729 0.000 2.281 225 c HA 0.471 4.952 4.570 -0.149 0.000 0.336 225 c C 0.153 174.080 174.090 -0.273 0.000 1.217 225 c CA -0.898 54.994 56.329 -0.729 0.000 1.730 225 c CB -1.139 40.924 42.510 -0.744 0.000 2.338 225 c HN 0.640 nan 8.230 nan 0.000 0.521 226 K N 6.208 126.500 120.400 -0.180 0.000 2.276 226 K HA 0.443 4.673 4.320 -0.149 0.000 0.283 226 K C -0.198 176.373 176.600 -0.049 0.000 1.044 226 K CA 0.035 56.271 56.287 -0.086 0.000 0.944 226 K CB 1.072 33.537 32.500 -0.058 0.000 1.012 226 K HN 0.874 nan 8.250 nan 0.000 0.472 227 L N 0.360 121.576 121.223 -0.012 0.000 2.354 227 L HA 0.585 4.835 4.340 -0.149 0.000 0.269 227 L C -0.597 176.308 176.870 0.058 0.000 1.005 227 L CA -1.426 53.432 54.840 0.030 0.000 0.819 227 L CB 1.364 43.456 42.059 0.055 0.000 1.311 227 L HN 0.311 nan 8.230 nan 0.000 0.423 228 L N 3.417 124.687 121.223 0.078 0.000 2.260 228 L HA 0.528 4.778 4.340 -0.149 0.000 0.289 228 L C -0.739 176.236 176.870 0.175 0.000 1.057 228 L CA 0.074 54.973 54.840 0.099 0.000 0.811 228 L CB 1.373 43.476 42.059 0.075 0.000 1.184 228 L HN 0.519 nan 8.230 nan 0.000 0.429 229 V N 6.239 126.264 119.914 0.185 0.000 2.394 229 V HA 0.500 4.530 4.120 -0.149 0.000 0.282 229 V C -0.260 175.979 176.094 0.241 0.000 1.031 229 V CA -0.484 61.978 62.300 0.269 0.000 0.881 229 V CB 1.722 33.690 31.823 0.242 0.000 0.982 229 V HN 0.575 nan 8.190 nan 0.000 0.451 230 V N 4.210 124.288 119.914 0.273 0.000 2.487 230 V HA 0.763 4.793 4.120 -0.149 0.000 0.298 230 V C 0.139 176.333 176.094 0.167 0.000 1.028 230 V CA -0.615 61.819 62.300 0.224 0.000 0.860 230 V CB 1.872 33.872 31.823 0.295 0.000 0.991 230 V HN 0.940 nan 8.190 nan 0.000 0.427 231 A N 3.600 126.506 122.820 0.143 0.000 2.273 231 A HA 0.713 4.943 4.320 -0.149 0.000 0.315 231 A C -0.127 177.572 177.584 0.193 0.000 1.256 231 A CA -0.681 51.416 52.037 0.099 0.000 0.851 231 A CB 0.411 19.484 19.000 0.121 0.000 1.172 231 A HN 0.918 nan 8.150 nan 0.000 0.508 232 D N 1.542 122.063 120.400 0.201 0.000 2.393 232 D HA -0.061 4.489 4.640 -0.149 0.000 0.246 232 D C 1.295 177.721 176.300 0.209 0.000 1.275 232 D CA 0.224 54.349 54.000 0.207 0.000 0.979 232 D CB 0.087 40.989 40.800 0.170 0.000 1.101 232 D HN 0.687 nan 8.370 nan 0.000 0.505 233 H N -0.333 118.816 119.070 0.133 0.000 2.491 233 H HA 0.015 4.478 4.556 -0.155 0.000 0.290 233 H C 1.321 176.704 175.328 0.091 0.000 1.050 233 H CA 0.921 57.043 56.048 0.124 0.000 1.309 233 H CB -0.067 29.730 29.762 0.059 0.000 1.392 233 H HN 0.379 nan 8.280 nan 0.000 0.554 234 R N -0.537 119.673 120.500 -0.484 0.000 2.115 234 R HA -0.023 4.228 4.340 -0.149 0.000 0.226 234 R C 2.128 178.425 176.300 -0.005 0.000 1.100 234 R CA 1.160 57.109 56.100 -0.252 0.000 0.980 234 R CB -0.385 29.952 30.300 0.063 0.000 0.875 234 R HN 0.218 nan 8.270 nan 0.000 0.445 235 F N 0.601 120.555 119.950 0.007 0.000 2.113 235 F HA -0.224 4.239 4.527 -0.106 0.000 0.297 235 F C 2.272 178.039 175.800 -0.056 0.000 1.103 235 F CA 1.218 59.239 58.000 0.036 0.000 1.248 235 F CB -0.365 38.699 39.000 0.105 0.000 0.999 235 F HN -0.065 nan 8.300 nan 0.000 0.475 236 Y N 1.341 121.677 120.300 0.060 0.000 2.081 236 Y HA -0.274 4.230 4.550 -0.077 0.000 0.280 236 Y C 2.545 178.317 175.900 -0.214 0.000 1.163 236 Y CA 2.186 60.266 58.100 -0.034 0.000 1.135 236 Y CB -0.706 37.767 38.460 0.023 0.000 0.970 236 Y HN -0.028 nan 8.280 nan 0.000 0.498 237 R N -1.474 118.762 120.500 -0.441 0.000 2.061 237 R HA -0.174 4.077 4.340 -0.149 0.000 0.230 237 R C 2.121 178.029 176.300 -0.654 0.000 1.140 237 R CA 1.989 57.691 56.100 -0.664 0.000 0.940 237 R CB -0.795 29.027 30.300 -0.796 0.000 0.839 237 R HN 0.377 nan 8.270 nan 0.000 0.429 238 Y N -0.520 119.525 120.300 -0.426 0.000 2.337 238 Y HA 0.000 4.410 4.550 -0.233 0.000 0.293 238 Y C 2.253 177.610 175.900 -0.905 0.000 1.123 238 Y CA 0.708 58.396 58.100 -0.686 0.000 1.201 238 Y CB -0.096 37.810 38.460 -0.924 0.000 1.011 238 Y HN 0.000 nan 8.280 nan 0.000 0.545 239 M N -1.413 117.684 119.600 -0.838 0.000 2.556 239 M HA 0.231 4.622 4.480 -0.149 0.000 0.264 239 M C 2.135 178.035 176.300 -0.666 0.000 1.163 239 M CA 1.077 55.819 55.300 -0.930 0.000 1.186 239 M CB -1.179 30.444 32.600 -1.629 0.000 1.321 239 M HN 0.264 nan 8.290 nan 0.000 0.485 240 G N -0.451 107.994 108.800 -0.592 0.000 2.920 240 G HA2 -0.022 3.848 3.960 -0.149 0.000 0.208 240 G HA3 -0.022 3.848 3.960 -0.149 0.000 0.208 240 G C 0.614 175.287 174.900 -0.379 0.000 1.159 240 G CA -0.185 44.696 45.100 -0.365 0.000 0.784 240 G HN 0.461 nan 8.290 nan 0.000 0.535 241 R N -1.292 118.955 120.500 -0.422 0.000 3.416 241 R HA -0.184 4.066 4.340 -0.149 0.000 0.263 241 R C 1.536 177.585 176.300 -0.418 0.000 1.053 241 R CA 0.745 56.635 56.100 -0.351 0.000 0.705 241 R CB -1.835 28.328 30.300 -0.229 0.000 1.124 241 R HN 0.986 nan 8.270 nan 0.000 0.444 242 G N -0.434 107.933 108.800 -0.722 0.000 2.203 242 G HA2 -0.382 3.488 3.960 -0.149 0.000 0.263 242 G HA3 -0.382 3.488 3.960 -0.149 0.000 0.263 242 G C -0.201 174.318 174.900 -0.635 0.000 1.012 242 G CA 0.626 45.149 45.100 -0.961 0.000 0.749 242 G HN 0.476 nan 8.290 nan 0.000 0.512 243 E N -0.363 119.566 120.200 -0.451 0.000 2.165 243 E HA 0.552 4.812 4.350 -0.149 0.000 0.266 243 E C 1.027 177.698 176.600 0.117 0.000 0.889 243 E CA -0.364 55.987 56.400 -0.081 0.000 0.756 243 E CB 1.014 30.668 29.700 -0.076 0.000 1.131 243 E HN 0.254 nan 8.360 nan 0.000 0.411 244 E N 2.460 122.826 120.200 0.276 0.000 2.038 244 E HA -0.241 4.019 4.350 -0.149 0.000 0.195 244 E C 1.374 178.067 176.600 0.155 0.000 1.000 244 E CA 1.920 58.481 56.400 0.269 0.000 0.803 244 E CB 0.046 29.845 29.700 0.165 0.000 0.750 244 E HN 0.612 nan 8.360 nan 0.000 0.448 245 S N -0.476 115.283 115.700 0.099 0.000 2.383 245 S HA -0.178 4.202 4.470 -0.149 0.000 0.229 245 S C 2.069 176.714 174.600 0.075 0.000 1.030 245 S CA 1.781 60.025 58.200 0.073 0.000 1.002 245 S CB -0.836 62.393 63.200 0.048 0.000 0.829 245 S HN 0.273 nan 8.310 nan 0.000 0.467 246 T N 1.819 116.409 114.554 0.060 0.000 2.821 246 T HA -0.049 4.211 4.350 -0.149 0.000 0.267 246 T C 1.966 176.725 174.700 0.099 0.000 1.046 246 T CA 1.828 63.958 62.100 0.050 0.000 1.139 246 T CB -0.894 67.963 68.868 -0.018 0.000 0.871 246 T HN 0.590 nan 8.240 nan 0.000 0.454 247 T N 1.834 116.462 114.554 0.122 0.000 2.701 247 T HA -0.094 4.167 4.350 -0.149 0.000 0.263 247 T C 2.351 177.193 174.700 0.236 0.000 1.040 247 T CA 1.587 63.817 62.100 0.217 0.000 1.147 247 T CB -0.735 68.321 68.868 0.314 0.000 0.865 247 T HN 0.366 nan 8.240 nan 0.000 0.426 248 T N 2.857 117.511 114.554 0.167 0.000 2.652 248 T HA -0.131 4.129 4.350 -0.149 0.000 0.267 248 T C 2.036 176.796 174.700 0.099 0.000 1.039 248 T CA 1.189 63.358 62.100 0.115 0.000 1.153 248 T CB -0.436 68.483 68.868 0.086 0.000 0.863 248 T HN 0.299 nan 8.240 nan 0.000 0.428 249 N N 0.331 119.091 118.700 0.099 0.000 2.166 249 N HA -0.077 4.573 4.740 -0.149 0.000 0.186 249 N C 1.578 177.136 175.510 0.080 0.000 1.019 249 N CA 0.916 54.008 53.050 0.070 0.000 0.856 249 N CB -0.553 37.968 38.487 0.057 0.000 0.993 249 N HN 0.471 nan 8.380 nan 0.000 0.426 250 Y N 1.850 122.167 120.300 0.028 0.000 2.128 250 Y HA -0.106 4.369 4.550 -0.125 0.000 0.284 250 Y C 2.184 178.076 175.900 -0.014 0.000 1.154 250 Y CA 1.386 59.507 58.100 0.034 0.000 1.149 250 Y CB -0.408 38.102 38.460 0.083 0.000 0.976 250 Y HN -0.041 nan 8.280 nan 0.000 0.505 251 L N -0.605 120.725 121.223 0.178 0.000 2.027 251 L HA -0.228 4.022 4.340 -0.149 0.000 0.206 251 L C 2.482 179.288 176.870 -0.107 0.000 1.074 251 L CA 1.498 56.281 54.840 -0.095 0.000 0.745 251 L CB -0.677 41.268 42.059 -0.190 0.000 0.898 251 L HN 0.234 nan 8.230 nan 0.000 0.433 252 I N -0.046 120.498 120.570 -0.044 0.000 2.163 252 I HA -0.314 3.766 4.170 -0.149 0.000 0.243 252 I C 2.542 178.625 176.117 -0.056 0.000 1.085 252 I CA 1.560 62.839 61.300 -0.034 0.000 1.347 252 I CB -0.296 37.698 38.000 -0.009 0.000 1.044 252 I HN 0.330 nan 8.210 nan 0.000 0.408 253 E N 0.537 120.687 120.200 -0.083 0.000 2.106 253 E HA -0.239 4.021 4.350 -0.149 0.000 0.192 253 E C 2.246 178.768 176.600 -0.129 0.000 0.984 253 E CA 1.039 57.377 56.400 -0.104 0.000 0.806 253 E CB -0.132 29.490 29.700 -0.129 0.000 0.750 253 E HN 0.474 nan 8.360 nan 0.000 0.458 254 L N 1.036 122.142 121.223 -0.195 0.000 2.017 254 L HA -0.179 4.072 4.340 -0.149 0.000 0.208 254 L C 2.201 179.045 176.870 -0.044 0.000 1.073 254 L CA 1.009 55.759 54.840 -0.151 0.000 0.745 254 L CB -0.047 41.907 42.059 -0.175 0.000 0.894 254 L HN 0.118 nan 8.230 nan 0.000 0.432 255 I N 0.252 120.799 120.570 -0.038 0.000 2.286 255 I HA -0.275 3.806 4.170 -0.149 0.000 0.248 255 I C 2.170 178.285 176.117 -0.003 0.000 1.115 255 I CA 1.692 62.991 61.300 -0.002 0.000 1.392 255 I CB -1.337 36.664 38.000 0.002 0.000 1.065 255 I HN 0.464 nan 8.210 nan 0.000 0.418 256 D N 0.980 121.373 120.400 -0.012 0.000 2.144 256 D HA -0.188 4.363 4.640 -0.149 0.000 0.200 256 D C 2.300 178.610 176.300 0.017 0.000 0.978 256 D CA 1.295 55.295 54.000 0.000 0.000 0.833 256 D CB 0.069 40.863 40.800 -0.009 0.000 0.961 256 D HN 0.191 nan 8.370 nan 0.000 0.470 257 R N -0.339 120.166 120.500 0.010 0.000 2.148 257 R HA 0.006 4.256 4.340 -0.149 0.000 0.223 257 R C 2.283 178.627 176.300 0.073 0.000 1.088 257 R CA 0.715 56.832 56.100 0.029 0.000 0.985 257 R CB -0.025 30.279 30.300 0.008 0.000 0.880 257 R HN 0.183 nan 8.270 nan 0.000 0.451 258 V N 1.082 121.043 119.914 0.079 0.000 2.379 258 V HA -0.199 3.832 4.120 -0.149 0.000 0.245 258 V C 1.810 178.025 176.094 0.202 0.000 1.044 258 V CA 1.978 64.365 62.300 0.145 0.000 1.036 258 V CB -0.396 31.474 31.823 0.078 0.000 0.664 258 V HN 0.258 nan 8.190 nan 0.000 0.453 259 D N 0.261 120.719 120.400 0.096 0.000 2.144 259 D HA -0.240 4.311 4.640 -0.149 0.000 0.199 259 D C 1.890 178.295 176.300 0.174 0.000 0.984 259 D CA 1.430 55.495 54.000 0.108 0.000 0.834 259 D CB -0.178 40.649 40.800 0.045 0.000 0.955 259 D HN 0.422 nan 8.370 nan 0.000 0.465 260 D N -0.331 120.145 120.400 0.127 0.000 2.123 260 D HA -0.155 4.395 4.640 -0.149 0.000 0.196 260 D C 2.137 178.520 176.300 0.137 0.000 0.992 260 D CA 0.951 55.015 54.000 0.107 0.000 0.833 260 D CB -0.288 40.553 40.800 0.069 0.000 0.954 260 D HN 0.380 nan 8.370 nan 0.000 0.455 261 I N -0.637 120.042 120.570 0.182 0.000 2.142 261 I HA -0.296 3.784 4.170 -0.149 0.000 0.240 261 I C 2.059 178.302 176.117 0.211 0.000 1.078 261 I CA 0.893 62.294 61.300 0.169 0.000 1.343 261 I CB -0.388 37.714 38.000 0.170 0.000 1.046 261 I HN 0.051 nan 8.210 nan 0.000 0.405 262 Y N 1.433 121.857 120.300 0.207 0.000 2.070 262 Y HA -0.301 4.159 4.550 -0.149 0.000 0.280 262 Y C 2.827 178.865 175.900 0.230 0.000 1.148 262 Y CA 2.028 60.287 58.100 0.264 0.000 1.125 262 Y CB -0.721 37.844 38.460 0.175 0.000 0.975 262 Y HN 0.162 nan 8.280 nan 0.000 0.492 263 R N 0.210 120.909 120.500 0.331 0.000 2.139 263 R HA -0.172 4.079 4.340 -0.149 0.000 0.243 263 R C 1.072 177.448 176.300 0.126 0.000 1.145 263 R CA 1.947 58.180 56.100 0.221 0.000 0.976 263 R CB -0.691 29.695 30.300 0.142 0.000 0.866 263 R HN 0.339 nan 8.270 nan 0.000 0.449 264 N N 0.587 119.333 118.700 0.077 0.000 2.336 264 N HA 0.018 4.669 4.740 -0.149 0.000 0.189 264 N C -0.441 175.026 175.510 -0.071 0.000 1.113 264 N CA 0.394 53.452 53.050 0.013 0.000 0.858 264 N CB 0.688 39.185 38.487 0.017 0.000 0.970 264 N HN 0.176 nan 8.380 nan 0.000 0.471 265 T N 1.006 115.461 114.554 -0.164 0.000 2.780 265 T HA 0.388 4.648 4.350 -0.149 0.000 0.294 265 T C 0.123 174.459 174.700 -0.607 0.000 0.949 265 T CA -0.467 61.340 62.100 -0.488 0.000 1.074 265 T CB 1.539 69.838 68.868 -0.949 0.000 0.910 265 T HN 0.053 nan 8.240 nan 0.000 0.501 266 A N 3.315 125.883 122.820 -0.421 0.000 2.366 266 A HA 0.356 4.586 4.320 -0.149 0.000 0.322 266 A C 0.574 178.010 177.584 -0.248 0.000 1.397 266 A CA -0.789 51.132 52.037 -0.194 0.000 0.984 266 A CB -0.174 18.796 19.000 -0.051 0.000 1.149 266 A HN 1.111 nan 8.150 nan 0.000 0.540 267 W N 1.135 122.584 121.300 0.248 0.000 2.538 267 W HA -0.059 4.511 4.660 -0.151 0.000 0.254 267 W C 0.760 177.282 176.519 0.005 0.000 1.249 267 W CA 1.069 58.512 57.345 0.163 0.000 1.253 267 W CB 0.198 29.839 29.460 0.302 0.000 1.130 267 W HN 0.834 nan 8.180 nan 0.000 0.618 268 D N -2.171 118.302 120.400 0.121 0.000 2.513 268 D HA -0.004 4.547 4.640 -0.149 0.000 0.222 268 D C 0.424 176.695 176.300 -0.049 0.000 1.210 268 D CA -0.058 53.883 54.000 -0.098 0.000 0.825 268 D CB -1.034 39.659 40.800 -0.178 0.000 1.037 268 D HN -0.012 nan 8.370 nan 0.000 0.506 269 N N -0.520 118.165 118.700 -0.024 0.000 2.800 269 N HA -0.183 4.467 4.740 -0.149 0.000 0.250 269 N C 0.291 175.801 175.510 0.000 0.000 1.078 269 N CA 1.090 54.122 53.050 -0.031 0.000 0.804 269 N CB -1.158 37.303 38.487 -0.044 0.000 1.135 269 N HN 0.555 nan 8.380 nan 0.000 0.565 270 A N -0.103 122.742 122.820 0.041 0.000 2.970 270 A HA 0.776 5.006 4.320 -0.149 0.000 0.197 270 A C 1.329 178.973 177.584 0.099 0.000 1.411 270 A CA 0.614 52.689 52.037 0.064 0.000 1.518 270 A CB -0.392 18.652 19.000 0.072 0.000 1.658 270 A HN 0.185 nan 8.150 nan 0.000 0.539 271 G N -1.097 107.792 108.800 0.148 0.000 3.393 271 G HA2 0.368 4.238 3.960 -0.149 0.000 0.255 271 G HA3 0.368 4.238 3.960 -0.149 0.000 0.255 271 G C -0.290 174.747 174.900 0.230 0.000 1.097 271 G CA -0.004 45.185 45.100 0.148 0.000 0.780 271 G HN 0.296 nan 8.290 nan 0.000 0.540 272 F N 3.155 123.224 119.950 0.199 0.000 2.605 272 F HA 0.417 4.854 4.527 -0.150 0.000 0.352 272 F C 0.823 176.885 175.800 0.436 0.000 1.236 272 F CA -0.692 57.521 58.000 0.355 0.000 1.267 272 F CB -0.131 39.123 39.000 0.423 0.000 1.632 272 F HN 0.082 nan 8.300 nan 0.000 0.639 273 K N 0.688 121.240 120.400 0.254 0.000 2.318 273 K HA 0.824 5.054 4.320 -0.149 0.000 0.265 273 K C 0.397 177.063 176.600 0.111 0.000 1.055 273 K CA -0.760 55.683 56.287 0.260 0.000 0.896 273 K CB 1.329 33.889 32.500 0.100 0.000 1.479 273 K HN 0.214 nan 8.250 nan 0.000 0.449 274 G N -0.691 108.178 108.800 0.114 0.000 2.175 274 G HA2 -0.232 3.638 3.960 -0.149 0.000 0.244 274 G HA3 -0.232 3.638 3.960 -0.149 0.000 0.244 274 G C -0.887 173.970 174.900 -0.073 0.000 0.982 274 G CA 0.041 45.124 45.100 -0.029 0.000 0.641 274 G HN 0.441 nan 8.290 nan 0.000 0.527 275 Y N 0.937 121.397 120.300 0.267 0.000 2.336 275 Y HA 0.537 4.997 4.550 -0.150 0.000 0.335 275 Y C 1.130 177.265 175.900 0.392 0.000 1.046 275 Y CA 0.817 59.134 58.100 0.361 0.000 1.198 275 Y CB 1.706 40.465 38.460 0.497 0.000 1.182 275 Y HN 0.402 nan 8.280 nan 0.000 0.502 276 G N 2.296 111.314 108.800 0.364 0.000 2.815 276 G HA2 0.682 4.552 3.960 -0.149 0.000 0.305 276 G HA3 0.682 4.552 3.960 -0.149 0.000 0.305 276 G C -1.891 173.049 174.900 0.066 0.000 1.277 276 G CA -0.839 44.406 45.100 0.242 0.000 0.795 276 G HN 0.394 nan 8.290 nan 0.000 0.528 277 I N 0.142 120.691 120.570 -0.035 0.000 2.545 277 I HA 0.540 4.620 4.170 -0.149 0.000 0.292 277 I C -0.305 175.778 176.117 -0.057 0.000 1.040 277 I CA -0.359 60.886 61.300 -0.090 0.000 1.068 277 I CB 2.450 40.334 38.000 -0.194 0.000 1.251 277 I HN 0.452 nan 8.210 nan 0.000 0.424 278 Q N 4.873 124.641 119.800 -0.053 0.000 2.359 278 Q HA 0.590 4.841 4.340 -0.149 0.000 0.274 278 Q C -1.326 174.663 176.000 -0.019 0.000 1.074 278 Q CA -0.791 54.995 55.803 -0.030 0.000 0.810 278 Q CB 2.612 31.333 28.738 -0.029 0.000 1.342 278 Q HN 0.530 nan 8.270 nan 0.000 0.427 279 I N 2.926 123.495 120.570 -0.002 0.000 2.517 279 I HA -0.035 4.045 4.170 -0.149 0.000 0.285 279 I C 1.035 177.158 176.117 0.010 0.000 1.106 279 I CA 0.474 61.782 61.300 0.015 0.000 1.402 279 I CB 0.916 38.930 38.000 0.023 0.000 1.399 279 I HN 0.819 nan 8.210 nan 0.000 0.535 280 E N 4.993 125.200 120.200 0.012 0.000 2.190 280 E HA 0.013 4.273 4.350 -0.149 0.000 0.191 280 E C 0.307 176.917 176.600 0.017 0.000 0.978 280 E CA 0.574 56.978 56.400 0.007 0.000 0.839 280 E CB 0.523 30.222 29.700 -0.001 0.000 0.787 280 E HN 0.668 nan 8.360 nan 0.000 0.473 281 Q N -0.238 119.581 119.800 0.032 0.000 2.545 281 Q HA 0.330 4.580 4.340 -0.149 0.000 0.273 281 Q C -1.808 174.228 176.000 0.061 0.000 0.975 281 Q CA -0.529 55.298 55.803 0.039 0.000 0.876 281 Q CB 1.148 29.907 28.738 0.035 0.000 1.472 281 Q HN 0.113 nan 8.270 nan 0.000 0.389 282 I N 3.067 123.673 120.570 0.059 0.000 2.378 282 I HA 0.531 4.611 4.170 -0.149 0.000 0.291 282 I C -0.507 175.656 176.117 0.076 0.000 0.992 282 I CA -0.940 60.404 61.300 0.073 0.000 1.154 282 I CB 1.474 39.510 38.000 0.058 0.000 1.315 282 I HN 0.366 nan 8.210 nan 0.000 0.448 283 R N 7.217 127.778 120.500 0.102 0.000 2.360 283 R HA 0.582 4.832 4.340 -0.149 0.000 0.318 283 R C -0.929 175.433 176.300 0.104 0.000 0.950 283 R CA -0.643 55.518 56.100 0.102 0.000 0.837 283 R CB 1.788 32.172 30.300 0.141 0.000 1.165 283 R HN 0.591 nan 8.270 nan 0.000 0.458 284 I N 4.908 125.512 120.570 0.057 0.000 2.328 284 I HA 0.272 4.352 4.170 -0.149 0.000 0.287 284 I C 0.203 176.299 176.117 -0.035 0.000 1.012 284 I CA -0.592 60.727 61.300 0.032 0.000 1.195 284 I CB 1.243 39.239 38.000 -0.007 0.000 1.350 284 I HN 0.272 nan 8.210 nan 0.000 0.464 285 L N 7.610 128.845 121.223 0.019 0.000 2.312 285 L HA 0.304 4.554 4.340 -0.149 0.000 0.287 285 L C 1.312 178.116 176.870 -0.109 0.000 1.091 285 L CA -0.393 54.440 54.840 -0.012 0.000 0.846 285 L CB 0.312 42.414 42.059 0.073 0.000 1.219 285 L HN 0.628 nan 8.230 nan 0.000 0.439 286 K N 1.244 121.469 120.400 -0.292 0.000 2.148 286 K HA -0.053 4.177 4.320 -0.149 0.000 0.204 286 K C 0.796 177.344 176.600 -0.086 0.000 1.050 286 K CA 0.939 56.916 56.287 -0.517 0.000 0.942 286 K CB 0.119 32.294 32.500 -0.542 0.000 0.724 286 K HN 0.731 nan 8.250 nan 0.000 0.446 287 S N 0.085 115.753 115.700 -0.054 0.000 2.632 287 S HA 0.472 4.853 4.470 -0.149 0.000 0.289 287 S C -3.014 171.488 174.600 -0.163 0.000 1.115 287 S CA -2.003 56.166 58.200 -0.052 0.000 0.889 287 S CB 2.193 65.352 63.200 -0.069 0.000 1.116 287 S HN -0.249 nan 8.310 nan 0.000 0.486 288 P HA 0.242 nan 4.420 nan 0.000 0.269 288 P C -0.874 176.250 177.300 -0.294 0.000 1.215 288 P CA -0.140 62.580 63.100 -0.633 0.000 0.780 288 P CB 0.265 31.521 31.700 -0.739 0.000 0.898 289 Q N 1.992 121.637 119.800 -0.259 0.000 2.304 289 Q HA 0.095 4.345 4.340 -0.149 0.000 0.260 289 Q C -0.305 175.579 176.000 -0.193 0.000 0.965 289 Q CA 0.267 55.892 55.803 -0.297 0.000 0.898 289 Q CB 0.179 28.538 28.738 -0.632 0.000 1.196 289 Q HN 0.244 nan 8.270 nan 0.000 0.402 290 E N 2.530 122.637 120.200 -0.154 0.000 2.289 290 E HA 0.296 4.556 4.350 -0.149 0.000 0.278 290 E C -0.868 175.692 176.600 -0.066 0.000 1.032 290 E CA -0.213 56.134 56.400 -0.088 0.000 0.854 290 E CB 0.951 30.610 29.700 -0.067 0.000 1.046 290 E HN 0.478 nan 8.360 nan 0.000 0.409 291 V N 0.101 120.000 119.914 -0.024 0.000 2.735 291 V HA 0.500 4.531 4.120 -0.149 0.000 0.310 291 V C -0.026 176.076 176.094 0.014 0.000 1.061 291 V CA -1.232 61.073 62.300 0.008 0.000 0.913 291 V CB 1.848 33.697 31.823 0.045 0.000 1.005 291 V HN 0.394 nan 8.190 nan 0.000 0.428 292 K N 3.325 123.737 120.400 0.020 0.000 2.350 292 K HA 0.372 4.603 4.320 -0.149 0.000 0.279 292 K C -2.498 174.115 176.600 0.021 0.000 1.027 292 K CA -1.331 54.966 56.287 0.018 0.000 0.969 292 K CB 0.506 33.018 32.500 0.019 0.000 0.954 292 K HN 0.519 nan 8.250 nan 0.000 0.474 293 P HA -0.191 nan 4.420 nan 0.000 0.265 293 P C 0.734 178.047 177.300 0.022 0.000 1.167 293 P CA 1.306 64.417 63.100 0.019 0.000 0.760 293 P CB 0.370 32.079 31.700 0.015 0.000 0.783 294 G N 1.410 110.226 108.800 0.025 0.000 2.268 294 G HA2 -0.230 3.641 3.960 -0.149 0.000 0.240 294 G HA3 -0.230 3.641 3.960 -0.149 0.000 0.240 294 G C -0.029 174.885 174.900 0.023 0.000 1.010 294 G CA -0.131 44.984 45.100 0.026 0.000 0.618 294 G HN 0.571 nan 8.290 nan 0.000 0.516 295 E N 0.825 121.039 120.200 0.023 0.000 2.222 295 E HA 0.587 4.847 4.350 -0.149 0.000 0.272 295 E C 0.159 176.773 176.600 0.024 0.000 0.982 295 E CA -0.640 55.770 56.400 0.017 0.000 0.842 295 E CB 1.106 30.827 29.700 0.035 0.000 1.144 295 E HN 0.566 nan 8.360 nan 0.000 0.397 296 K N 1.054 121.452 120.400 -0.003 0.000 2.350 296 K HA 0.646 4.877 4.320 -0.149 0.000 0.241 296 K C -1.164 175.546 176.600 0.184 0.000 0.994 296 K CA -0.912 55.397 56.287 0.037 0.000 0.839 296 K CB 2.117 34.496 32.500 -0.201 0.000 1.244 296 K HN 0.593 nan 8.250 nan 0.000 0.443 297 H N -0.075 119.121 119.070 0.209 0.000 3.085 297 H HA 0.101 4.566 4.556 -0.151 0.000 0.356 297 H C -0.177 175.329 175.328 0.295 0.000 1.178 297 H CA -0.863 55.317 56.048 0.220 0.000 1.214 297 H CB 1.035 30.862 29.762 0.108 0.000 1.881 297 H HN 0.746 nan 8.280 nan 0.000 0.538 298 Y N 2.467 122.742 120.300 -0.042 0.000 2.403 298 Y HA -0.044 4.416 4.550 -0.150 0.000 0.291 298 Y C 1.027 177.051 175.900 0.207 0.000 1.143 298 Y CA 1.433 59.475 58.100 -0.097 0.000 1.257 298 Y CB -0.290 38.058 38.460 -0.187 0.000 0.984 298 Y HN 0.493 nan 8.280 nan 0.000 0.550 299 N N 0.970 119.600 118.700 -0.116 0.000 2.251 299 N HA 0.107 4.757 4.740 -0.149 0.000 0.217 299 N C -0.061 175.547 175.510 0.164 0.000 1.124 299 N CA -0.223 52.813 53.050 -0.024 0.000 0.843 299 N CB -0.232 38.086 38.487 -0.282 0.000 1.024 299 N HN 0.550 nan 8.380 nan 0.000 0.501 300 M N -1.722 118.045 119.600 0.279 0.000 2.228 300 M HA 0.435 4.825 4.480 -0.149 0.000 0.326 300 M C 1.217 177.673 176.300 0.261 0.000 1.122 300 M CA -0.255 55.156 55.300 0.185 0.000 1.161 300 M CB 1.112 33.851 32.600 0.230 0.000 1.437 300 M HN -0.083 nan 8.290 nan 0.000 0.465 301 A N 2.615 125.484 122.820 0.083 0.000 1.892 301 A HA -0.129 4.101 4.320 -0.149 0.000 0.218 301 A C 1.034 178.777 177.584 0.265 0.000 1.188 301 A CA 1.911 54.033 52.037 0.141 0.000 0.631 301 A CB -0.752 18.270 19.000 0.036 0.000 0.822 301 A HN 0.893 nan 8.150 nan 0.000 0.447 302 K N 0.728 121.244 120.400 0.193 0.000 2.126 302 K HA 0.431 4.661 4.320 -0.149 0.000 0.257 302 K C -0.070 176.624 176.600 0.157 0.000 1.007 302 K CA 0.101 56.477 56.287 0.148 0.000 0.928 302 K CB 0.747 33.288 32.500 0.068 0.000 1.013 302 K HN 0.286 nan 8.250 nan 0.000 0.473 303 S N 0.825 116.554 115.700 0.049 0.000 2.646 303 S HA 0.302 4.682 4.470 -0.149 0.000 0.276 303 S C -0.944 173.359 174.600 -0.496 0.000 1.222 303 S CA -0.719 57.397 58.200 -0.142 0.000 1.014 303 S CB 0.430 63.666 63.200 0.060 0.000 0.991 303 S HN 0.687 nan 8.310 nan 0.000 0.533 304 Y N 1.703 121.211 120.300 -1.320 0.000 2.524 304 Y HA 0.513 4.972 4.550 -0.152 0.000 0.347 304 Y C -2.402 173.167 175.900 -0.550 0.000 1.005 304 Y CA -2.271 55.200 58.100 -1.049 0.000 1.025 304 Y CB 2.437 39.901 38.460 -1.659 0.000 1.275 304 Y HN 0.494 nan 8.280 nan 0.000 0.460 305 P HA -0.035 nan 4.420 nan 0.000 0.231 305 P C -0.658 176.301 177.300 -0.568 0.000 1.168 305 P CA 0.928 63.315 63.100 -1.190 0.000 0.779 305 P CB 0.401 31.536 31.700 -0.942 0.000 0.844 306 N N 0.651 119.157 118.700 -0.322 0.000 2.527 306 N HA 0.061 4.712 4.740 -0.149 0.000 0.236 306 N C 0.969 176.397 175.510 -0.135 0.000 0.999 306 N CA -0.300 52.637 53.050 -0.188 0.000 0.935 306 N CB 0.844 39.261 38.487 -0.117 0.000 1.132 306 N HN -0.095 nan 8.380 nan 0.000 0.511 307 E N 1.693 121.820 120.200 -0.121 0.000 2.049 307 E HA -0.296 3.965 4.350 -0.149 0.000 0.198 307 E C 1.000 177.581 176.600 -0.032 0.000 1.007 307 E CA 1.262 57.621 56.400 -0.068 0.000 0.809 307 E CB 0.035 29.707 29.700 -0.047 0.000 0.749 307 E HN 0.616 nan 8.360 nan 0.000 0.450 308 E N 1.411 121.592 120.200 -0.031 0.000 2.208 308 E HA -0.153 4.108 4.350 -0.149 0.000 0.202 308 E C 0.091 176.687 176.600 -0.008 0.000 1.014 308 E CA 1.196 57.587 56.400 -0.015 0.000 0.819 308 E CB -0.028 29.660 29.700 -0.019 0.000 0.735 308 E HN -0.065 nan 8.360 nan 0.000 0.469 309 K N -0.115 120.279 120.400 -0.011 0.000 2.219 309 K HA 0.029 4.259 4.320 -0.149 0.000 0.258 309 K C 0.643 177.252 176.600 0.015 0.000 1.008 309 K CA 0.506 56.794 56.287 0.002 0.000 0.928 309 K CB 0.539 33.045 32.500 0.010 0.000 0.983 309 K HN -0.057 nan 8.250 nan 0.000 0.484 310 D N 0.013 120.413 120.400 0.001 0.000 2.224 310 D HA 0.011 4.561 4.640 -0.149 0.000 0.205 310 D C -0.275 176.037 176.300 0.019 0.000 0.965 310 D CA 0.762 54.757 54.000 -0.009 0.000 0.852 310 D CB 0.371 41.128 40.800 -0.072 0.000 0.947 310 D HN 0.516 nan 8.370 nan 0.000 0.494 311 A N -1.119 121.725 122.820 0.040 0.000 2.386 311 A HA 0.548 4.778 4.320 -0.149 0.000 0.308 311 A C -1.129 176.656 177.584 0.335 0.000 1.128 311 A CA -0.793 51.325 52.037 0.135 0.000 0.789 311 A CB 0.458 19.417 19.000 -0.069 0.000 1.325 311 A HN 0.202 nan 8.150 nan 0.000 0.437 312 W N 0.022 121.479 121.300 0.262 0.000 2.030 312 W HA 0.396 4.962 4.660 -0.157 0.000 0.360 312 W C 0.399 177.081 176.519 0.273 0.000 1.370 312 W CA 0.804 58.317 57.345 0.281 0.000 1.433 312 W CB 0.396 30.051 29.460 0.325 0.000 1.204 312 W HN 0.773 nan 8.180 nan 0.000 0.649 313 D N 0.318 121.006 120.400 0.480 0.000 2.343 313 D HA 0.040 4.590 4.640 -0.149 0.000 0.255 313 D C 0.933 177.353 176.300 0.200 0.000 1.187 313 D CA -0.052 54.105 54.000 0.263 0.000 0.875 313 D CB 1.373 42.287 40.800 0.191 0.000 1.136 313 D HN 0.187 nan 8.370 nan 0.000 0.469 314 V N 4.348 124.208 119.914 -0.090 0.000 2.278 314 V HA -0.293 3.737 4.120 -0.149 0.000 0.251 314 V C 2.216 178.137 176.094 -0.288 0.000 1.062 314 V CA 2.445 64.418 62.300 -0.546 0.000 1.038 314 V CB -0.530 30.761 31.823 -0.887 0.000 0.646 314 V HN 0.707 nan 8.190 nan 0.000 0.447 315 K N -0.201 120.112 120.400 -0.146 0.000 2.057 315 K HA -0.128 4.102 4.320 -0.149 0.000 0.207 315 K C 2.001 178.605 176.600 0.007 0.000 1.049 315 K CA 2.246 58.478 56.287 -0.091 0.000 0.931 315 K CB -0.509 31.966 32.500 -0.042 0.000 0.714 315 K HN 0.528 nan 8.250 nan 0.000 0.440 316 M N -0.113 119.564 119.600 0.129 0.000 2.279 316 M HA -0.105 4.286 4.480 -0.149 0.000 0.264 316 M C 1.895 178.344 176.300 0.249 0.000 1.062 316 M CA 0.998 56.464 55.300 0.275 0.000 1.099 316 M CB -0.256 32.633 32.600 0.481 0.000 1.394 316 M HN 0.194 nan 8.290 nan 0.000 0.426 317 L N 0.437 121.723 121.223 0.104 0.000 2.109 317 L HA -0.107 4.143 4.340 -0.149 0.000 0.207 317 L C 2.081 178.814 176.870 -0.227 0.000 1.086 317 L CA 1.397 56.040 54.840 -0.328 0.000 0.760 317 L CB -0.600 41.233 42.059 -0.376 0.000 0.910 317 L HN 0.188 nan 8.230 nan 0.000 0.437 318 L N -0.350 120.787 121.223 -0.144 0.000 2.093 318 L HA -0.161 4.089 4.340 -0.149 0.000 0.208 318 L C 2.328 179.235 176.870 0.061 0.000 1.085 318 L CA 1.728 56.517 54.840 -0.085 0.000 0.755 318 L CB -0.679 41.247 42.059 -0.220 0.000 0.904 318 L HN 0.402 nan 8.230 nan 0.000 0.435 319 E N -1.079 119.168 120.200 0.078 0.000 2.072 319 E HA -0.274 3.987 4.350 -0.149 0.000 0.191 319 E C 2.104 178.770 176.600 0.111 0.000 0.985 319 E CA 1.130 57.616 56.400 0.143 0.000 0.801 319 E CB -0.133 29.649 29.700 0.136 0.000 0.750 319 E HN 0.466 nan 8.360 nan 0.000 0.452 320 Q N 0.531 120.364 119.800 0.055 0.000 2.084 320 Q HA -0.174 4.076 4.340 -0.149 0.000 0.202 320 Q C 1.808 177.840 176.000 0.053 0.000 0.978 320 Q CA 1.272 57.098 55.803 0.039 0.000 0.844 320 Q CB -0.380 28.337 28.738 -0.035 0.000 0.898 320 Q HN 0.278 nan 8.270 nan 0.000 0.426 321 F N 0.186 119.990 119.950 -0.244 0.000 2.102 321 F HA -0.164 4.277 4.527 -0.143 0.000 0.298 321 F C 2.088 177.716 175.800 -0.286 0.000 1.105 321 F CA 1.890 59.573 58.000 -0.528 0.000 1.239 321 F CB -0.746 37.895 39.000 -0.598 0.000 0.991 321 F HN 0.018 nan 8.300 nan 0.000 0.474 322 S N 0.392 115.965 115.700 -0.211 0.000 2.383 322 S HA -0.228 4.152 4.470 -0.149 0.000 0.229 322 S C 1.896 176.406 174.600 -0.149 0.000 1.030 322 S CA 1.490 59.551 58.200 -0.232 0.000 1.002 322 S CB -0.994 62.214 63.200 0.013 0.000 0.829 322 S HN 0.559 nan 8.310 nan 0.000 0.467 323 F N 2.607 122.462 119.950 -0.158 0.000 2.113 323 F HA -0.143 4.294 4.527 -0.151 0.000 0.297 323 F C 1.900 177.630 175.800 -0.118 0.000 1.103 323 F CA 1.536 59.469 58.000 -0.111 0.000 1.248 323 F CB -0.172 38.787 39.000 -0.068 0.000 0.999 323 F HN 0.101 nan 8.300 nan 0.000 0.475 324 D N 0.212 120.691 120.400 0.132 0.000 2.224 324 D HA -0.106 4.444 4.640 -0.149 0.000 0.205 324 D C 1.925 178.178 176.300 -0.078 0.000 0.965 324 D CA 0.989 55.030 54.000 0.069 0.000 0.852 324 D CB -0.050 40.816 40.800 0.110 0.000 0.947 324 D HN 0.354 nan 8.370 nan 0.000 0.494 325 I N 0.582 120.972 120.570 -0.300 0.000 3.793 325 I HA 0.097 4.177 4.170 -0.149 0.000 0.315 325 I C 1.966 177.935 176.117 -0.246 0.000 1.275 325 I CA -0.035 61.065 61.300 -0.334 0.000 1.214 325 I CB -0.120 37.405 38.000 -0.792 0.000 1.018 325 I HN -0.177 nan 8.210 nan 0.000 0.439 326 A N 0.395 123.091 122.820 -0.206 0.000 1.906 326 A HA -0.360 3.870 4.320 -0.149 0.000 0.222 326 A C 2.222 179.774 177.584 -0.053 0.000 1.282 326 A CA 2.466 54.467 52.037 -0.060 0.000 0.675 326 A CB -0.879 18.050 19.000 -0.118 0.000 0.838 326 A HN 0.453 nan 8.150 nan 0.000 0.469 327 E N -0.457 119.693 120.200 -0.082 0.000 2.070 327 E HA -0.178 4.082 4.350 -0.149 0.000 0.197 327 E C 2.055 178.579 176.600 -0.127 0.000 1.004 327 E CA 1.855 58.206 56.400 -0.082 0.000 0.805 327 E CB -0.216 29.452 29.700 -0.054 0.000 0.744 327 E HN 0.788 nan 8.360 nan 0.000 0.451 328 E N -0.876 119.253 120.200 -0.118 0.000 2.122 328 E HA -0.008 4.253 4.350 -0.149 0.000 0.190 328 E C 1.953 178.453 176.600 -0.166 0.000 0.977 328 E CA 0.621 56.953 56.400 -0.112 0.000 0.820 328 E CB -0.048 29.616 29.700 -0.061 0.000 0.770 328 E HN 0.269 nan 8.360 nan 0.000 0.462 329 A N 1.642 124.335 122.820 -0.212 0.000 2.019 329 A HA -0.170 4.060 4.320 -0.149 0.000 0.219 329 A C 2.289 179.633 177.584 -0.401 0.000 1.164 329 A CA 1.614 53.511 52.037 -0.233 0.000 0.644 329 A CB -0.565 18.319 19.000 -0.193 0.000 0.805 329 A HN 0.303 nan 8.150 nan 0.000 0.449 330 S N -0.197 115.103 115.700 -0.667 0.000 2.469 330 S HA -0.111 4.270 4.470 -0.149 0.000 0.238 330 S C 1.359 175.680 174.600 -0.466 0.000 0.998 330 S CA 1.449 59.033 58.200 -1.026 0.000 0.957 330 S CB -0.286 62.331 63.200 -0.971 0.000 0.764 330 S HN 0.626 nan 8.310 nan 0.000 0.514 331 K N 1.042 121.272 120.400 -0.283 0.000 2.372 331 K HA 0.303 4.533 4.320 -0.149 0.000 0.200 331 K C -0.125 176.407 176.600 -0.113 0.000 1.022 331 K CA 0.014 56.204 56.287 -0.161 0.000 1.125 331 K CB 1.009 33.441 32.500 -0.114 0.000 0.855 331 K HN 0.489 nan 8.250 nan 0.000 0.524 332 V N -4.028 115.812 119.914 -0.122 0.000 3.078 332 V HA 0.216 4.246 4.120 -0.149 0.000 0.311 332 V C 1.194 177.254 176.094 -0.057 0.000 1.138 332 V CA -1.337 60.921 62.300 -0.071 0.000 1.007 332 V CB 1.213 33.007 31.823 -0.048 0.000 1.045 332 V HN 0.148 nan 8.190 nan 0.000 0.432 333 c N 2.160 120.737 118.600 -0.039 0.000 2.436 333 c HA 0.230 4.711 4.570 -0.149 0.000 0.277 333 c C 0.705 174.789 174.090 -0.009 0.000 1.241 333 c CA 1.079 57.393 56.329 -0.026 0.000 1.721 333 c CB -1.260 41.202 42.510 -0.080 0.000 2.043 333 c HN 0.703 nan 8.230 nan 0.000 0.472 334 L N -0.233 120.993 121.223 0.004 0.000 2.424 334 L HA 0.657 4.907 4.340 -0.149 0.000 0.258 334 L C -0.603 176.316 176.870 0.081 0.000 0.995 334 L CA -0.342 54.533 54.840 0.058 0.000 0.821 334 L CB 1.853 43.969 42.059 0.096 0.000 1.383 334 L HN 0.210 nan 8.230 nan 0.000 0.410 335 A N 0.519 123.412 122.820 0.121 0.000 2.371 335 A HA 0.747 4.977 4.320 -0.149 0.000 0.311 335 A C -1.704 176.060 177.584 0.299 0.000 1.068 335 A CA -0.337 51.802 52.037 0.170 0.000 0.744 335 A CB 1.185 20.219 19.000 0.056 0.000 1.239 335 A HN 0.814 nan 8.150 nan 0.000 0.435 336 H N 1.026 120.201 119.070 0.175 0.000 2.759 336 H HA 0.584 5.049 4.556 -0.152 0.000 0.354 336 H C -1.394 173.802 175.328 -0.219 0.000 1.074 336 H CA -0.482 55.553 56.048 -0.023 0.000 1.226 336 H CB 1.458 31.129 29.762 -0.151 0.000 1.648 336 H HN 0.688 nan 8.280 nan 0.000 0.529 337 L N 5.387 126.100 121.223 -0.849 0.000 2.275 337 L HA 0.464 4.715 4.340 -0.149 0.000 0.288 337 L C -1.687 174.755 176.870 -0.714 0.000 1.046 337 L CA -0.025 54.251 54.840 -0.940 0.000 0.805 337 L CB 0.059 41.118 42.059 -1.667 0.000 1.193 337 L HN 0.525 nan 8.230 nan 0.000 0.426 338 F N 3.828 123.586 119.950 -0.319 0.000 2.444 338 F HA 0.634 5.069 4.527 -0.153 0.000 0.342 338 F C 0.606 176.259 175.800 -0.245 0.000 1.121 338 F CA -0.220 57.575 58.000 -0.342 0.000 0.997 338 F CB 2.043 40.588 39.000 -0.757 0.000 1.130 338 F HN 0.566 nan 8.300 nan 0.000 0.454 339 T N 2.020 116.677 114.554 0.172 0.000 2.831 339 T HA 0.469 4.729 4.350 -0.149 0.000 0.287 339 T C -2.064 172.915 174.700 0.465 0.000 1.070 339 T CA -0.475 61.797 62.100 0.287 0.000 1.010 339 T CB 1.131 70.068 68.868 0.115 0.000 1.264 339 T HN 0.435 nan 8.240 nan 0.000 0.532 340 Y N 2.389 122.799 120.300 0.184 0.000 2.541 340 Y HA 0.453 4.975 4.550 -0.048 0.000 0.350 340 Y C -0.789 175.064 175.900 -0.078 0.000 1.075 340 Y CA -0.469 57.682 58.100 0.085 0.000 1.302 340 Y CB 0.339 38.876 38.460 0.129 0.000 1.094 340 Y HN 0.672 nan 8.280 nan 0.000 0.579 341 Q N 1.698 121.212 119.800 -0.477 0.000 2.391 341 Q HA 0.315 4.565 4.340 -0.149 0.000 0.279 341 Q C -1.739 173.798 176.000 -0.772 0.000 1.028 341 Q CA -1.131 54.340 55.803 -0.554 0.000 0.836 341 Q CB 2.121 30.592 28.738 -0.445 0.000 1.414 341 Q HN 0.288 nan 8.270 nan 0.000 0.397 342 D N 2.146 122.228 120.400 -0.531 0.000 2.508 342 D HA 0.216 4.766 4.640 -0.149 0.000 0.224 342 D C -0.897 175.218 176.300 -0.309 0.000 1.171 342 D CA -0.118 53.629 54.000 -0.422 0.000 1.006 342 D CB -0.209 40.421 40.800 -0.284 0.000 1.073 342 D HN 0.251 nan 8.370 nan 0.000 0.513 343 F N 1.549 121.420 119.950 -0.132 0.000 2.553 343 F HA 0.040 4.486 4.527 -0.136 0.000 0.356 343 F C 1.604 177.323 175.800 -0.135 0.000 1.142 343 F CA -0.285 57.662 58.000 -0.089 0.000 1.322 343 F CB 0.276 39.234 39.000 -0.071 0.000 1.126 343 F HN 0.135 nan 8.300 nan 0.000 0.599 344 D N 3.393 123.868 120.400 0.126 0.000 2.419 344 D HA -0.029 4.521 4.640 -0.149 0.000 0.236 344 D C 0.978 177.273 176.300 -0.009 0.000 1.165 344 D CA 0.524 54.540 54.000 0.026 0.000 0.882 344 D CB 0.365 41.192 40.800 0.045 0.000 1.201 344 D HN 0.450 nan 8.370 nan 0.000 0.443 345 M N 0.522 120.111 119.600 -0.019 0.000 2.503 345 M HA -0.222 4.169 4.480 -0.149 0.000 0.199 345 M C 0.944 177.233 176.300 -0.019 0.000 0.466 345 M CA 1.191 56.505 55.300 0.022 0.000 0.510 345 M CB -2.530 30.093 32.600 0.038 0.000 1.858 345 M HN 0.863 nan 8.290 nan 0.000 0.799 346 G N -0.047 108.610 108.800 -0.238 0.000 2.198 346 G HA2 -0.262 3.609 3.960 -0.149 0.000 0.260 346 G HA3 -0.262 3.609 3.960 -0.149 0.000 0.260 346 G C 0.221 175.075 174.900 -0.077 0.000 1.025 346 G CA 0.707 45.645 45.100 -0.271 0.000 0.769 346 G HN 0.605 nan 8.290 nan 0.000 0.507 347 T N 0.455 114.996 114.554 -0.022 0.000 2.799 347 T HA 0.408 4.669 4.350 -0.149 0.000 0.296 347 T C 1.830 176.592 174.700 0.105 0.000 0.947 347 T CA 0.157 62.270 62.100 0.022 0.000 1.141 347 T CB 1.122 69.988 68.868 -0.003 0.000 0.891 347 T HN 0.252 nan 8.240 nan 0.000 0.533 348 L N 2.370 123.633 121.223 0.067 0.000 2.408 348 L HA 0.405 4.656 4.340 -0.149 0.000 0.215 348 L C 1.377 178.329 176.870 0.138 0.000 1.081 348 L CA 0.055 54.964 54.840 0.114 0.000 0.840 348 L CB 0.115 42.213 42.059 0.065 0.000 1.002 348 L HN 0.790 nan 8.230 nan 0.000 0.468 349 G N -0.145 108.683 108.800 0.046 0.000 2.495 349 G HA2 0.571 4.441 3.960 -0.149 0.000 0.294 349 G HA3 0.571 4.441 3.960 -0.149 0.000 0.294 349 G C -1.980 172.902 174.900 -0.031 0.000 1.397 349 G CA -0.391 44.711 45.100 0.004 0.000 0.790 349 G HN -0.016 nan 8.290 nan 0.000 0.486 350 L N -3.313 117.878 121.223 -0.055 0.000 2.775 350 L HA 0.986 5.237 4.340 -0.149 0.000 0.263 350 L C -0.793 176.033 176.870 -0.073 0.000 1.017 350 L CA -1.029 53.786 54.840 -0.042 0.000 0.891 350 L CB 1.498 43.459 42.059 -0.164 0.000 1.482 350 L HN 1.907 nan 8.230 nan 0.000 0.410 351 A N 0.274 123.053 122.820 -0.067 0.000 2.612 351 A HA 0.763 4.994 4.320 -0.149 0.000 0.293 351 A C -2.116 175.357 177.584 -0.185 0.000 1.075 351 A CA -0.496 51.482 52.037 -0.098 0.000 0.680 351 A CB 1.210 20.315 19.000 0.175 0.000 1.279 351 A HN 0.618 nan 8.150 nan 0.000 0.411 352 Y N 0.214 120.526 120.300 0.021 0.000 2.335 352 Y HA 0.412 4.873 4.550 -0.149 0.000 0.331 352 Y C 0.905 176.812 175.900 0.013 0.000 1.094 352 Y CA -0.010 58.076 58.100 -0.024 0.000 1.253 352 Y CB 1.293 39.736 38.460 -0.029 0.000 1.203 352 Y HN 0.519 nan 8.280 nan 0.000 0.508 353 V N 4.431 124.413 119.914 0.113 0.000 2.614 353 V HA 0.515 4.545 4.120 -0.149 0.000 0.291 353 V C 0.633 176.780 176.094 0.089 0.000 1.049 353 V CA -0.020 62.335 62.300 0.091 0.000 1.038 353 V CB 0.512 32.335 31.823 -0.000 0.000 0.980 353 V HN 0.920 nan 8.190 nan 0.000 0.481 354 G N 4.283 113.139 108.800 0.093 0.000 2.588 354 G HA2 0.579 4.450 3.960 -0.149 0.000 0.281 354 G HA3 0.579 4.450 3.960 -0.149 0.000 0.281 354 G C -0.328 174.569 174.900 -0.005 0.000 1.236 354 G CA 0.255 45.376 45.100 0.035 0.000 0.969 354 G HN 1.534 nan 8.290 nan 0.000 0.504 355 S N -0.722 114.950 115.700 -0.047 0.000 2.558 355 S HA 0.504 4.885 4.470 -0.149 0.000 0.277 355 S C -2.435 172.105 174.600 -0.099 0.000 1.143 355 S CA -0.592 57.569 58.200 -0.064 0.000 0.865 355 S CB 2.357 65.526 63.200 -0.053 0.000 1.102 355 S HN 0.318 nan 8.310 nan 0.000 0.454 356 P HA 0.040 nan 4.420 nan 0.000 0.231 356 P C 0.414 177.647 177.300 -0.111 0.000 1.168 356 P CA 0.042 63.063 63.100 -0.133 0.000 0.779 356 P CB -0.085 31.534 31.700 -0.135 0.000 0.844 357 R N 0.769 121.214 120.500 -0.092 0.000 2.485 357 R HA 0.102 4.352 4.340 -0.149 0.000 0.304 357 R C 1.526 177.768 176.300 -0.097 0.000 0.934 357 R CA 0.226 56.275 56.100 -0.086 0.000 1.102 357 R CB 0.028 30.281 30.300 -0.078 0.000 0.906 357 R HN -0.004 nan 8.270 nan 0.000 0.407 358 A N 4.408 127.174 122.820 -0.090 0.000 2.054 358 A HA -0.262 3.968 4.320 -0.149 0.000 0.223 358 A C 1.166 178.690 177.584 -0.100 0.000 1.169 358 A CA 2.120 54.104 52.037 -0.089 0.000 0.655 358 A CB -0.684 18.271 19.000 -0.074 0.000 0.812 358 A HN 0.993 nan 8.150 nan 0.000 0.462 359 N N -1.198 117.429 118.700 -0.121 0.000 2.321 359 N HA 0.165 4.815 4.740 -0.149 0.000 0.242 359 N C 0.099 175.456 175.510 -0.256 0.000 1.141 359 N CA 0.303 53.247 53.050 -0.177 0.000 0.864 359 N CB 0.333 38.721 38.487 -0.165 0.000 1.100 359 N HN 0.183 nan 8.380 nan 0.000 0.510 360 S N 0.255 115.849 115.700 -0.176 0.000 2.537 360 S HA 0.006 4.387 4.470 -0.149 0.000 0.286 360 S C 0.725 175.236 174.600 -0.148 0.000 1.299 360 S CA -0.075 58.034 58.200 -0.152 0.000 1.067 360 S CB 0.566 63.711 63.200 -0.092 0.000 0.864 360 S HN 0.403 nan 8.310 nan 0.000 0.494 361 H N 2.747 121.772 119.070 -0.075 0.000 2.388 361 H HA 0.258 4.724 4.556 -0.149 0.000 0.304 361 H C 1.463 176.713 175.328 -0.130 0.000 1.049 361 H CA 0.410 56.395 56.048 -0.105 0.000 1.371 361 H CB -0.034 29.620 29.762 -0.180 0.000 1.436 361 H HN 0.712 nan 8.280 nan 0.000 0.544 362 G N -0.558 108.237 108.800 -0.010 0.000 2.537 362 G HA2 0.433 4.303 3.960 -0.149 0.000 0.273 362 G HA3 0.433 4.303 3.960 -0.149 0.000 0.273 362 G C 0.198 175.125 174.900 0.045 0.000 1.189 362 G CA 0.125 45.212 45.100 -0.022 0.000 0.881 362 G HN 0.649 nan 8.290 nan 0.000 0.535 363 G N -1.671 107.193 108.800 0.107 0.000 2.584 363 G HA2 0.131 4.001 3.960 -0.149 0.000 0.229 363 G HA3 0.131 4.001 3.960 -0.149 0.000 0.229 363 G C 0.354 175.284 174.900 0.050 0.000 1.320 363 G CA 0.415 45.573 45.100 0.098 0.000 0.891 363 G HN 2.159 nan 8.290 nan 0.000 0.573 364 V N -2.551 117.353 119.914 -0.015 0.000 2.694 364 V HA 0.391 4.421 4.120 -0.149 0.000 0.306 364 V C 1.229 177.315 176.094 -0.014 0.000 1.054 364 V CA 0.015 62.286 62.300 -0.049 0.000 1.161 364 V CB -0.394 31.329 31.823 -0.167 0.000 0.916 364 V HN 2.463 nan 8.190 nan 0.000 0.490 365 c N 4.841 123.452 118.600 0.018 0.000 0.798 365 c HA -0.056 4.424 4.570 -0.149 0.000 0.126 365 c C -1.659 172.463 174.090 0.053 0.000 0.299 365 c CA -0.448 55.897 56.329 0.026 0.000 1.638 365 c CB -1.738 40.775 42.510 0.005 0.000 2.934 365 c HN 1.133 nan 8.230 nan 0.000 0.981 366 P HA 0.357 nan 4.420 nan 0.000 0.271 366 P C -0.697 176.762 177.300 0.265 0.000 1.226 366 P CA 0.470 63.676 63.100 0.177 0.000 0.765 366 P CB 0.927 32.573 31.700 -0.090 0.000 0.835 367 K N 3.295 123.899 120.400 0.340 0.000 2.675 367 K HA 0.506 4.736 4.320 -0.149 0.000 0.224 367 K C -0.610 176.111 176.600 0.202 0.000 1.003 367 K CA -0.722 55.708 56.287 0.237 0.000 1.034 367 K CB 0.467 33.044 32.500 0.129 0.000 1.218 367 K HN 0.507 nan 8.250 nan 0.000 0.507 368 A N 3.500 126.340 122.820 0.034 0.000 2.608 368 A HA 0.037 4.268 4.320 -0.149 0.000 0.239 368 A C -0.742 176.747 177.584 -0.158 0.000 1.018 368 A CA 0.680 52.454 52.037 -0.438 0.000 0.766 368 A CB -0.388 18.450 19.000 -0.270 0.000 0.928 368 A HN 0.699 nan 8.150 nan 0.000 0.512 369 Y N 2.615 122.602 120.300 -0.523 0.000 2.376 369 Y HA 0.498 4.958 4.550 -0.150 0.000 0.340 369 Y C -0.788 174.905 175.900 -0.344 0.000 0.965 369 Y CA -1.120 56.624 58.100 -0.593 0.000 1.078 369 Y CB 1.234 39.188 38.460 -0.844 0.000 1.193 369 Y HN 0.677 nan 8.280 nan 0.000 0.452 370 Y N 5.285 125.060 120.300 -0.876 0.000 2.404 370 Y HA 0.334 4.795 4.550 -0.149 0.000 0.344 370 Y C -0.076 175.351 175.900 -0.787 0.000 0.995 370 Y CA -0.148 57.571 58.100 -0.636 0.000 1.201 370 Y CB 0.905 39.121 38.460 -0.406 0.000 1.151 370 Y HN 0.606 nan 8.280 nan 0.000 0.517 371 S N 9.392 124.485 115.700 -1.012 0.000 2.416 371 S HA 0.235 4.615 4.470 -0.149 0.000 0.287 371 S C -1.379 172.771 174.600 -0.750 0.000 1.139 371 S CA -1.632 56.177 58.200 -0.650 0.000 1.058 371 S CB 0.596 63.644 63.200 -0.254 0.000 0.967 371 S HN 0.694 nan 8.310 nan 0.000 0.495 372 P HA -0.163 nan 4.420 nan 0.000 0.214 372 P C 1.621 178.830 177.300 -0.151 0.000 1.163 372 P CA 1.788 64.759 63.100 -0.215 0.000 0.889 372 P CB -0.359 31.310 31.700 -0.052 0.000 0.790 373 V N -2.511 117.344 119.914 -0.099 0.000 2.667 373 V HA 0.058 4.088 4.120 -0.149 0.000 0.252 373 V C 2.610 178.687 176.094 -0.029 0.000 1.065 373 V CA 1.955 64.226 62.300 -0.047 0.000 1.083 373 V CB -2.230 29.573 31.823 -0.032 0.000 0.692 373 V HN 0.115 nan 8.190 nan 0.000 0.468 374 G N -0.788 108.000 108.800 -0.020 0.000 2.511 374 G HA2 -0.059 3.812 3.960 -0.149 0.000 0.217 374 G HA3 -0.059 3.812 3.960 -0.149 0.000 0.217 374 G C 0.908 175.839 174.900 0.052 0.000 1.133 374 G CA 0.359 45.584 45.100 0.209 0.000 0.792 374 G HN 0.540 nan 8.290 nan 0.000 0.539 375 K N -0.976 119.319 120.400 -0.174 0.000 3.071 375 K HA -0.188 4.042 4.320 -0.149 0.000 0.265 375 K C 0.224 176.785 176.600 -0.064 0.000 1.060 375 K CA 1.489 57.721 56.287 -0.092 0.000 0.767 375 K CB -1.553 30.977 32.500 0.051 0.000 1.241 375 K HN 0.833 nan 8.250 nan 0.000 0.486 376 K N -2.390 117.826 120.400 -0.307 0.000 2.658 376 K HA 0.457 4.688 4.320 -0.149 0.000 0.293 376 K C -1.325 175.118 176.600 -0.262 0.000 1.026 376 K CA -1.200 55.000 56.287 -0.146 0.000 0.871 376 K CB 0.846 33.246 32.500 -0.167 0.000 1.524 376 K HN -0.149 nan 8.250 nan 0.000 0.400 377 N N 1.213 119.836 118.700 -0.129 0.000 2.497 377 N HA 0.381 5.031 4.740 -0.149 0.000 0.271 377 N C -0.456 174.849 175.510 -0.343 0.000 1.142 377 N CA -0.292 52.621 53.050 -0.228 0.000 0.965 377 N CB 0.399 38.788 38.487 -0.165 0.000 1.077 377 N HN 0.589 nan 8.380 nan 0.000 0.462 378 I N -1.376 118.930 120.570 -0.440 0.000 2.892 378 I HA 0.581 4.661 4.170 -0.149 0.000 0.306 378 I C -1.293 174.489 176.117 -0.558 0.000 1.078 378 I CA -1.016 60.077 61.300 -0.344 0.000 1.032 378 I CB 1.669 39.557 38.000 -0.186 0.000 1.229 378 I HN 0.169 nan 8.210 nan 0.000 0.435 379 Y N 3.292 123.520 120.300 -0.120 0.000 2.393 379 Y HA 0.546 5.005 4.550 -0.150 0.000 0.341 379 Y C 0.238 176.046 175.900 -0.152 0.000 0.988 379 Y CA -0.911 57.126 58.100 -0.104 0.000 1.078 379 Y CB 1.947 40.355 38.460 -0.085 0.000 1.203 379 Y HN 0.413 nan 8.280 nan 0.000 0.453 380 L N 3.292 124.446 121.223 -0.115 0.000 2.851 380 L HA 0.159 4.409 4.340 -0.149 0.000 0.237 380 L C 0.436 177.317 176.870 0.018 0.000 1.257 380 L CA -0.149 54.522 54.840 -0.282 0.000 1.061 380 L CB -0.415 41.168 42.059 -0.793 0.000 1.372 380 L HN 0.630 nan 8.230 nan 0.000 0.493 381 N N 0.038 118.797 118.700 0.098 0.000 2.843 381 N HA 0.015 4.665 4.740 -0.149 0.000 0.284 381 N C -0.074 175.533 175.510 0.161 0.000 1.274 381 N CA -0.082 53.042 53.050 0.124 0.000 1.045 381 N CB 0.033 38.571 38.487 0.086 0.000 1.370 381 N HN 0.289 nan 8.380 nan 0.000 0.525 382 S N -2.075 113.778 115.700 0.256 0.000 2.732 382 S HA 0.968 5.348 4.470 -0.149 0.000 0.293 382 S C -0.098 174.609 174.600 0.179 0.000 1.159 382 S CA -0.487 57.856 58.200 0.240 0.000 0.847 382 S CB 2.169 65.500 63.200 0.219 0.000 1.169 382 S HN 0.488 nan 8.310 nan 0.000 0.501 383 G N -0.565 108.252 108.800 0.029 0.000 2.451 383 G HA2 0.580 4.450 3.960 -0.149 0.000 0.292 383 G HA3 0.580 4.450 3.960 -0.149 0.000 0.292 383 G C -2.093 172.360 174.900 -0.745 0.000 1.427 383 G CA -0.290 44.693 45.100 -0.194 0.000 0.792 383 G HN 1.584 nan 8.290 nan 0.000 0.498 384 L N -2.725 118.057 121.223 -0.736 0.000 2.465 384 L HA 0.973 5.223 4.340 -0.149 0.000 0.257 384 L C -0.491 176.140 176.870 -0.398 0.000 0.988 384 L CA -0.867 53.451 54.840 -0.871 0.000 0.827 384 L CB 1.666 43.397 42.059 -0.546 0.000 1.397 384 L HN 0.522 nan 8.230 nan 0.000 0.410 385 T N 0.821 115.203 114.554 -0.286 0.000 2.861 385 T HA 0.713 4.973 4.350 -0.149 0.000 0.287 385 T C -0.818 173.968 174.700 0.143 0.000 1.003 385 T CA -0.535 61.592 62.100 0.044 0.000 0.977 385 T CB 1.614 70.570 68.868 0.147 0.000 0.996 385 T HN 0.872 nan 8.240 nan 0.000 0.448 386 S N 0.915 116.750 115.700 0.224 0.000 2.482 386 S HA 0.514 4.895 4.470 -0.149 0.000 0.303 386 S C 0.901 175.607 174.600 0.177 0.000 1.091 386 S CA -0.582 57.731 58.200 0.188 0.000 1.057 386 S CB 1.067 64.302 63.200 0.058 0.000 1.031 386 S HN 0.807 nan 8.310 nan 0.000 0.485 387 T N 0.847 115.531 114.554 0.217 0.000 3.145 387 T HA 0.329 4.590 4.350 -0.149 0.000 0.255 387 T C 0.273 174.933 174.700 -0.067 0.000 1.039 387 T CA -0.243 61.978 62.100 0.200 0.000 0.928 387 T CB -0.262 68.828 68.868 0.370 0.000 1.029 387 T HN 0.531 nan 8.240 nan 0.000 0.554 388 K N 1.336 121.469 120.400 -0.445 0.000 2.164 388 K HA 0.559 4.789 4.320 -0.149 0.000 0.258 388 K C -1.455 174.914 176.600 -0.385 0.000 0.951 388 K CA -0.762 55.089 56.287 -0.728 0.000 0.844 388 K CB 0.891 32.518 32.500 -1.455 0.000 1.099 388 K HN 0.100 nan 8.250 nan 0.000 0.435 389 N N 2.602 121.147 118.700 -0.259 0.000 2.493 389 N HA 0.176 4.826 4.740 -0.149 0.000 0.279 389 N C -1.857 173.608 175.510 -0.075 0.000 1.082 389 N CA -0.300 52.621 53.050 -0.214 0.000 0.963 389 N CB 0.439 38.864 38.487 -0.102 0.000 1.627 389 N HN 0.619 nan 8.380 nan 0.000 0.499 390 Y N 1.968 122.222 120.300 -0.075 0.000 3.078 390 Y HA -0.176 4.284 4.550 -0.150 0.000 0.202 390 Y C 1.529 177.394 175.900 -0.059 0.000 1.322 390 Y CA 1.539 59.608 58.100 -0.052 0.000 1.118 390 Y CB -1.649 36.794 38.460 -0.028 0.000 1.343 390 Y HN 0.957 nan 8.280 nan 0.000 0.499 391 G N -0.472 108.329 108.800 0.002 0.000 2.180 391 G HA2 -0.346 3.524 3.960 -0.149 0.000 0.263 391 G HA3 -0.346 3.524 3.960 -0.149 0.000 0.263 391 G C 0.343 175.247 174.900 0.007 0.000 0.989 391 G CA 0.817 45.909 45.100 -0.014 0.000 0.692 391 G HN 0.516 nan 8.290 nan 0.000 0.526 392 K N -0.467 119.940 120.400 0.013 0.000 2.395 392 K HA 0.556 4.787 4.320 -0.149 0.000 0.247 392 K C -0.452 176.174 176.600 0.043 0.000 0.973 392 K CA -0.719 55.595 56.287 0.045 0.000 0.828 392 K CB 1.629 34.166 32.500 0.062 0.000 1.272 392 K HN 0.029 nan 8.250 nan 0.000 0.439 393 T N 2.611 117.233 114.554 0.113 0.000 2.832 393 T HA 0.259 4.519 4.350 -0.149 0.000 0.296 393 T C 0.615 175.384 174.700 0.116 0.000 0.968 393 T CA -0.573 61.628 62.100 0.168 0.000 1.107 393 T CB -0.001 68.976 68.868 0.181 0.000 0.916 393 T HN 0.446 nan 8.240 nan 0.000 0.517 394 I N 1.219 121.860 120.570 0.118 0.000 2.945 394 I HA 0.463 4.544 4.170 -0.149 0.000 0.292 394 I C -0.110 176.094 176.117 0.144 0.000 1.093 394 I CA -0.990 60.380 61.300 0.118 0.000 1.336 394 I CB 0.405 38.477 38.000 0.119 0.000 1.435 394 I HN 0.422 nan 8.210 nan 0.000 0.593 395 L N 2.685 123.983 121.223 0.125 0.000 2.417 395 L HA 0.152 4.402 4.340 -0.149 0.000 0.268 395 L C 1.938 178.899 176.870 0.151 0.000 1.158 395 L CA -0.124 54.789 54.840 0.122 0.000 0.819 395 L CB 1.173 43.284 42.059 0.086 0.000 1.112 395 L HN 0.896 nan 8.230 nan 0.000 0.458 396 T N -1.087 113.555 114.554 0.147 0.000 2.699 396 T HA -0.247 4.013 4.350 -0.149 0.000 0.268 396 T C 1.575 176.325 174.700 0.084 0.000 1.036 396 T CA 1.642 63.815 62.100 0.120 0.000 1.147 396 T CB -0.333 68.547 68.868 0.020 0.000 0.862 396 T HN 0.763 nan 8.240 nan 0.000 0.446 397 K N 1.606 122.046 120.400 0.066 0.000 2.103 397 K HA -0.161 4.069 4.320 -0.149 0.000 0.207 397 K C 2.151 178.797 176.600 0.076 0.000 1.048 397 K CA 1.796 58.117 56.287 0.056 0.000 0.930 397 K CB -0.311 32.215 32.500 0.044 0.000 0.716 397 K HN 0.525 nan 8.250 nan 0.000 0.444 398 E N 0.974 121.231 120.200 0.094 0.000 2.051 398 E HA -0.066 4.194 4.350 -0.149 0.000 0.189 398 E C 2.282 178.960 176.600 0.130 0.000 0.979 398 E CA 0.779 57.240 56.400 0.101 0.000 0.803 398 E CB -0.162 29.599 29.700 0.101 0.000 0.761 398 E HN 0.474 nan 8.360 nan 0.000 0.451 399 A N 2.181 125.106 122.820 0.175 0.000 1.908 399 A HA -0.254 3.976 4.320 -0.149 0.000 0.218 399 A C 1.701 179.413 177.584 0.214 0.000 1.181 399 A CA 1.967 54.150 52.037 0.243 0.000 0.627 399 A CB -0.534 18.688 19.000 0.370 0.000 0.818 399 A HN 0.111 nan 8.150 nan 0.000 0.445 400 D N 0.161 120.652 120.400 0.151 0.000 2.149 400 D HA -0.137 4.413 4.640 -0.149 0.000 0.198 400 D C 1.879 178.253 176.300 0.123 0.000 0.990 400 D CA 1.126 55.198 54.000 0.119 0.000 0.839 400 D CB -0.375 40.466 40.800 0.067 0.000 0.948 400 D HN 0.482 nan 8.370 nan 0.000 0.460 401 L N 0.369 121.657 121.223 0.107 0.000 2.217 401 L HA -0.069 4.181 4.340 -0.149 0.000 0.211 401 L C 2.464 179.405 176.870 0.118 0.000 1.107 401 L CA 0.269 55.166 54.840 0.095 0.000 0.783 401 L CB -0.185 41.914 42.059 0.067 0.000 0.919 401 L HN -0.063 nan 8.230 nan 0.000 0.442 402 V N -0.183 119.805 119.914 0.124 0.000 2.261 402 V HA -0.276 3.754 4.120 -0.149 0.000 0.246 402 V C 2.572 178.769 176.094 0.171 0.000 1.047 402 V CA 2.454 64.826 62.300 0.120 0.000 1.015 402 V CB -0.781 31.125 31.823 0.139 0.000 0.642 402 V HN 0.455 nan 8.190 nan 0.000 0.446 403 T N -0.527 114.129 114.554 0.170 0.000 2.788 403 T HA -0.192 4.068 4.350 -0.149 0.000 0.268 403 T C 1.930 176.701 174.700 0.118 0.000 1.044 403 T CA 1.969 64.125 62.100 0.094 0.000 1.139 403 T CB -0.441 68.482 68.868 0.091 0.000 0.867 403 T HN 0.556 nan 8.240 nan 0.000 0.454 404 T N 0.711 115.374 114.554 0.181 0.000 2.684 404 T HA -0.176 4.084 4.350 -0.149 0.000 0.267 404 T C 1.748 176.634 174.700 0.310 0.000 1.036 404 T CA 1.810 64.083 62.100 0.288 0.000 1.148 404 T CB -0.465 68.524 68.868 0.201 0.000 0.863 404 T HN 0.643 nan 8.240 nan 0.000 0.436 405 H N 0.920 120.054 119.070 0.107 0.000 2.321 405 H HA -0.062 4.405 4.556 -0.149 0.000 0.300 405 H C 2.308 177.659 175.328 0.039 0.000 1.087 405 H CA 1.503 57.583 56.048 0.054 0.000 1.319 405 H CB 0.160 29.946 29.762 0.039 0.000 1.379 405 H HN 0.142 nan 8.280 nan 0.000 0.501 406 E N 0.749 121.147 120.200 0.329 0.000 2.047 406 E HA -0.128 4.132 4.350 -0.149 0.000 0.191 406 E C 2.563 179.323 176.600 0.267 0.000 0.987 406 E CA 0.812 57.408 56.400 0.326 0.000 0.799 406 E CB -0.428 29.487 29.700 0.357 0.000 0.752 406 E HN 0.547 nan 8.360 nan 0.000 0.449 407 L N 0.488 121.841 121.223 0.217 0.000 2.187 407 L HA -0.114 4.136 4.340 -0.149 0.000 0.213 407 L C 2.399 179.484 176.870 0.358 0.000 1.100 407 L CA 1.154 56.136 54.840 0.236 0.000 0.765 407 L CB -0.795 41.285 42.059 0.035 0.000 0.904 407 L HN 0.197 nan 8.230 nan 0.000 0.437 408 G N -1.000 107.995 108.800 0.325 0.000 2.440 408 G HA2 -0.267 3.603 3.960 -0.149 0.000 0.218 408 G HA3 -0.267 3.603 3.960 -0.149 0.000 0.218 408 G C 1.360 176.367 174.900 0.179 0.000 1.154 408 G CA 0.555 45.832 45.100 0.295 0.000 0.767 408 G HN 0.357 nan 8.290 nan 0.000 0.552 409 H N 0.549 119.715 119.070 0.161 0.000 2.353 409 H HA -0.028 4.438 4.556 -0.150 0.000 0.300 409 H C 2.589 178.010 175.328 0.156 0.000 1.090 409 H CA 1.257 57.364 56.048 0.097 0.000 1.327 409 H CB -0.570 29.226 29.762 0.057 0.000 1.383 409 H HN 0.436 nan 8.280 nan 0.000 0.508 410 N N -0.021 118.891 118.700 0.354 0.000 2.137 410 N HA -0.164 4.487 4.740 -0.149 0.000 0.190 410 N C 0.906 176.576 175.510 0.266 0.000 1.017 410 N CA 0.667 53.897 53.050 0.300 0.000 0.859 410 N CB -0.146 38.541 38.487 0.335 0.000 1.002 410 N HN 0.102 nan 8.380 nan 0.000 0.428 411 F N -0.158 119.850 119.950 0.097 0.000 2.804 411 F HA 0.174 4.611 4.527 -0.150 0.000 0.303 411 F C 1.755 177.520 175.800 -0.058 0.000 1.154 411 F CA 0.416 58.426 58.000 0.017 0.000 1.401 411 F CB 0.155 39.152 39.000 -0.005 0.000 1.106 411 F HN 0.085 nan 8.300 nan 0.000 0.568 412 G N -0.422 108.460 108.800 0.137 0.000 2.179 412 G HA2 -0.085 3.785 3.960 -0.149 0.000 0.220 412 G HA3 -0.085 3.785 3.960 -0.149 0.000 0.220 412 G C 0.343 175.289 174.900 0.075 0.000 0.990 412 G CA -0.216 44.920 45.100 0.059 0.000 0.646 412 G HN 0.598 nan 8.290 nan 0.000 0.517 413 A N 0.040 122.929 122.820 0.115 0.000 2.316 413 A HA 0.734 4.964 4.320 -0.149 0.000 0.284 413 A C 0.425 178.111 177.584 0.169 0.000 1.115 413 A CA -0.057 52.044 52.037 0.107 0.000 0.812 413 A CB 0.739 19.800 19.000 0.102 0.000 1.064 413 A HN 0.233 nan 8.150 nan 0.000 0.489 414 E N 0.022 120.289 120.200 0.113 0.000 2.285 414 E HA 0.290 4.550 4.350 -0.149 0.000 0.254 414 E C -0.614 176.045 176.600 0.098 0.000 1.011 414 E CA -0.502 55.941 56.400 0.072 0.000 0.873 414 E CB 0.454 30.170 29.700 0.027 0.000 1.229 414 E HN 0.776 nan 8.360 nan 0.000 0.422 415 H N 0.337 119.528 119.070 0.201 0.000 2.790 415 H HA 0.050 4.516 4.556 -0.150 0.000 0.358 415 H C -0.342 175.074 175.328 0.147 0.000 1.103 415 H CA -0.250 55.898 56.048 0.167 0.000 1.426 415 H CB 0.552 30.397 29.762 0.138 0.000 1.424 415 H HN 0.079 nan 8.280 nan 0.000 0.599 416 D N 4.658 125.258 120.400 0.333 0.000 2.401 416 D HA 0.033 4.584 4.640 -0.149 0.000 0.254 416 D C -1.949 174.527 176.300 0.293 0.000 1.192 416 D CA -1.049 53.130 54.000 0.299 0.000 0.885 416 D CB 0.851 41.873 40.800 0.371 0.000 1.147 416 D HN 0.396 nan 8.370 nan 0.000 0.478 417 P HA 0.197 nan 4.420 nan 0.000 0.276 417 P C -0.376 177.039 177.300 0.193 0.000 1.244 417 P CA -0.466 62.743 63.100 0.182 0.000 0.801 417 P CB 1.647 33.424 31.700 0.129 0.000 1.006 418 D N -0.436 120.067 120.400 0.173 0.000 2.539 418 D HA 0.338 4.889 4.640 -0.149 0.000 0.280 418 D C 1.615 177.973 176.300 0.098 0.000 1.208 418 D CA 0.363 54.453 54.000 0.151 0.000 1.088 418 D CB 0.071 40.967 40.800 0.159 0.000 1.149 418 D HN 0.604 nan 8.370 nan 0.000 0.596 419 G N -0.027 108.818 108.800 0.074 0.000 3.327 419 G HA2 -0.364 3.506 3.960 -0.149 0.000 0.227 419 G HA3 -0.364 3.506 3.960 -0.149 0.000 0.227 419 G C 1.134 176.064 174.900 0.050 0.000 1.287 419 G CA 1.190 46.323 45.100 0.055 0.000 0.953 419 G HN 0.465 nan 8.290 nan 0.000 0.549 420 L N 0.982 122.241 121.223 0.060 0.000 2.131 420 L HA 0.649 4.899 4.340 -0.149 0.000 0.206 420 L C 2.610 179.514 176.870 0.056 0.000 1.087 420 L CA 2.136 57.009 54.840 0.054 0.000 0.767 420 L CB -0.814 41.281 42.059 0.061 0.000 0.917 420 L HN 2.051 nan 8.230 nan 0.000 0.441 421 A N -0.119 122.743 122.820 0.069 0.000 2.633 421 A HA -0.404 3.826 4.320 -0.149 0.000 0.308 421 A C 1.733 179.357 177.584 0.066 0.000 1.436 421 A CA 1.577 53.652 52.037 0.063 0.000 1.094 421 A CB -2.080 16.941 19.000 0.036 0.000 0.852 421 A HN 0.800 nan 8.150 nan 0.000 0.518 422 E N -1.050 119.193 120.200 0.073 0.000 2.208 422 E HA -0.056 4.204 4.350 -0.149 0.000 0.193 422 E C 1.248 177.927 176.600 0.133 0.000 0.988 422 E CA 1.836 58.283 56.400 0.078 0.000 0.828 422 E CB -0.475 29.258 29.700 0.055 0.000 0.763 422 E HN 0.678 nan 8.360 nan 0.000 0.478 423 c N 0.435 119.119 118.600 0.140 0.000 2.780 423 c HA 0.719 5.200 4.570 -0.149 0.000 0.287 423 c C 0.756 175.020 174.090 0.290 0.000 1.288 423 c CA -0.012 56.443 56.329 0.210 0.000 1.713 423 c CB -0.767 41.819 42.510 0.128 0.000 1.955 423 c HN 0.458 nan 8.230 nan 0.000 0.613 424 A N 1.062 123.975 122.820 0.156 0.000 3.453 424 A HA 0.535 4.766 4.320 -0.149 0.000 0.262 424 A C -2.947 174.574 177.584 -0.105 0.000 1.026 424 A CA -0.580 51.454 52.037 -0.004 0.000 0.938 424 A CB -0.010 19.011 19.000 0.034 0.000 1.246 424 A HN 0.213 nan 8.150 nan 0.000 0.546 425 P HA 0.129 nan 4.420 nan 0.000 0.269 425 P C -0.089 177.097 177.300 -0.191 0.000 1.215 425 P CA -0.112 62.909 63.100 -0.131 0.000 0.780 425 P CB 0.626 32.238 31.700 -0.147 0.000 0.898 426 N N 1.138 119.759 118.700 -0.131 0.000 2.381 426 N HA 0.001 4.651 4.740 -0.149 0.000 0.254 426 N C 1.511 176.947 175.510 -0.123 0.000 1.264 426 N CA -0.236 52.737 53.050 -0.127 0.000 0.942 426 N CB 0.220 38.664 38.487 -0.071 0.000 1.190 426 N HN 0.539 nan 8.380 nan 0.000 0.495 427 E N 0.463 120.605 120.200 -0.096 0.000 2.086 427 E HA -0.267 3.994 4.350 -0.149 0.000 0.200 427 E C 0.269 176.878 176.600 0.016 0.000 1.012 427 E CA 1.647 58.042 56.400 -0.008 0.000 0.812 427 E CB -0.363 29.377 29.700 0.065 0.000 0.743 427 E HN 0.587 nan 8.360 nan 0.000 0.453 428 D N 0.573 120.968 120.400 -0.007 0.000 2.403 428 D HA -0.179 4.372 4.640 -0.149 0.000 0.227 428 D C 1.188 177.476 176.300 -0.020 0.000 0.995 428 D CA 0.742 54.736 54.000 -0.009 0.000 0.928 428 D CB -0.143 40.650 40.800 -0.011 0.000 0.887 428 D HN 0.515 nan 8.370 nan 0.000 0.529 429 Q N -0.988 118.790 119.800 -0.037 0.000 2.185 429 Q HA 0.339 4.589 4.340 -0.149 0.000 0.234 429 Q C 1.040 176.997 176.000 -0.071 0.000 0.819 429 Q CA 0.341 56.115 55.803 -0.048 0.000 0.961 429 Q CB 1.694 30.398 28.738 -0.056 0.000 1.140 429 Q HN 0.373 nan 8.270 nan 0.000 0.492 430 G N -0.050 108.708 108.800 -0.070 0.000 2.273 430 G HA2 0.028 3.899 3.960 -0.149 0.000 0.162 430 G HA3 0.028 3.899 3.960 -0.149 0.000 0.162 430 G C 0.476 175.289 174.900 -0.145 0.000 1.006 430 G CA -0.265 44.784 45.100 -0.085 0.000 0.704 430 G HN 0.693 nan 8.290 nan 0.000 0.487 431 G N 0.024 108.693 108.800 -0.219 0.000 2.741 431 G HA2 0.124 3.995 3.960 -0.149 0.000 0.222 431 G HA3 0.124 3.995 3.960 -0.149 0.000 0.222 431 G C -0.107 174.504 174.900 -0.482 0.000 1.364 431 G CA -0.001 44.851 45.100 -0.413 0.000 0.866 431 G HN 0.829 nan 8.290 nan 0.000 0.555 432 K N -0.443 119.653 120.400 -0.507 0.000 2.258 432 K HA 0.400 4.630 4.320 -0.149 0.000 0.264 432 K C -0.014 176.386 176.600 -0.333 0.000 1.007 432 K CA -0.058 55.961 56.287 -0.447 0.000 0.941 432 K CB 0.408 32.611 32.500 -0.495 0.000 0.966 432 K HN 0.421 nan 8.250 nan 0.000 0.480 433 Y N -0.272 119.988 120.300 -0.065 0.000 2.326 433 Y HA -0.019 4.441 4.550 -0.150 0.000 0.324 433 Y C 1.848 177.742 175.900 -0.010 0.000 1.291 433 Y CA -0.183 57.890 58.100 -0.044 0.000 1.348 433 Y CB 0.576 39.028 38.460 -0.012 0.000 1.294 433 Y HN 0.318 nan 8.280 nan 0.000 0.525 434 V N 1.547 121.501 119.914 0.067 0.000 2.453 434 V HA -0.300 3.730 4.120 -0.149 0.000 0.252 434 V C 1.658 177.871 176.094 0.198 0.000 1.068 434 V CA 1.873 64.174 62.300 0.001 0.000 1.070 434 V CB -0.353 31.276 31.823 -0.323 0.000 0.664 434 V HN 0.714 nan 8.190 nan 0.000 0.461 435 M N -1.256 118.437 119.600 0.156 0.000 2.659 435 M HA 0.093 4.483 4.480 -0.149 0.000 0.243 435 M C 0.484 177.032 176.300 0.413 0.000 1.111 435 M CA -0.285 55.102 55.300 0.146 0.000 1.070 435 M CB -1.387 31.258 32.600 0.075 0.000 1.525 435 M HN 0.392 nan 8.290 nan 0.000 0.517 436 Y N 3.722 124.174 120.300 0.254 0.000 2.497 436 Y HA 0.081 4.541 4.550 -0.150 0.000 0.334 436 Y C -1.246 174.748 175.900 0.156 0.000 1.199 436 Y CA -1.479 56.721 58.100 0.167 0.000 1.425 436 Y CB 0.558 39.058 38.460 0.067 0.000 1.291 436 Y HN 0.065 nan 8.280 nan 0.000 0.562 437 P HA -0.087 nan 4.420 nan 0.000 0.225 437 P C -0.104 176.976 177.300 -0.367 0.000 1.156 437 P CA 1.146 63.936 63.100 -0.516 0.000 0.787 437 P CB 0.451 31.633 31.700 -0.863 0.000 0.802 438 I N 0.824 121.207 120.570 -0.312 0.000 2.291 438 I HA 0.143 4.223 4.170 -0.149 0.000 0.292 438 I C 1.860 178.002 176.117 0.042 0.000 1.064 438 I CA -0.910 60.351 61.300 -0.066 0.000 1.269 438 I CB 0.070 38.113 38.000 0.071 0.000 1.418 438 I HN -0.098 nan 8.210 nan 0.000 0.485 439 A N 7.466 130.274 122.820 -0.020 0.000 1.873 439 A HA -0.122 4.108 4.320 -0.149 0.000 0.218 439 A C 1.180 178.793 177.584 0.048 0.000 1.193 439 A CA 1.400 53.438 52.037 0.002 0.000 0.629 439 A CB -0.940 18.057 19.000 -0.005 0.000 0.826 439 A HN 1.004 nan 8.150 nan 0.000 0.447 440 V N -2.329 117.620 119.914 0.059 0.000 3.687 440 V HA -0.009 4.021 4.120 -0.149 0.000 0.364 440 V C 0.470 176.611 176.094 0.078 0.000 1.652 440 V CA 0.703 63.044 62.300 0.067 0.000 1.839 440 V CB -2.518 29.343 31.823 0.062 0.000 1.496 440 V HN 2.287 nan 8.190 nan 0.000 0.443 441 S N 3.114 118.869 115.700 0.091 0.000 2.813 441 S HA 0.032 4.413 4.470 -0.149 0.000 0.631 441 S C 1.218 175.881 174.600 0.105 0.000 3.178 441 S CA 1.982 60.247 58.200 0.109 0.000 3.497 441 S CB -1.169 62.140 63.200 0.182 0.000 0.324 441 S HN 3.201 nan 8.310 nan 0.000 1.724 442 G N -0.688 108.184 108.800 0.119 0.000 4.636 442 G HA2 0.224 4.094 3.960 -0.149 0.000 0.212 442 G HA3 0.224 4.094 3.960 -0.149 0.000 0.212 442 G C 0.077 175.022 174.900 0.075 0.000 0.829 442 G CA 0.839 45.996 45.100 0.095 0.000 0.833 442 G HN 0.545 nan 8.290 nan 0.000 0.510 443 D N 0.590 121.028 120.400 0.063 0.000 2.240 443 D HA 0.043 4.593 4.640 -0.149 0.000 0.206 443 D C 0.394 176.638 176.300 -0.093 0.000 0.963 443 D CA 0.483 54.444 54.000 -0.065 0.000 0.863 443 D CB 0.296 40.988 40.800 -0.180 0.000 0.973 443 D HN 0.485 nan 8.370 nan 0.000 0.501 444 H N 1.272 120.311 119.070 -0.052 0.000 2.771 444 H HA 0.045 4.511 4.556 -0.150 0.000 0.364 444 H C 1.343 176.623 175.328 -0.081 0.000 1.133 444 H CA 0.176 56.180 56.048 -0.074 0.000 1.423 444 H CB 1.040 30.741 29.762 -0.102 0.000 1.425 444 H HN -0.023 nan 8.280 nan 0.000 0.606 445 E N 1.413 121.633 120.200 0.033 0.000 2.085 445 E HA -0.263 3.997 4.350 -0.149 0.000 0.194 445 E C 0.998 177.571 176.600 -0.045 0.000 0.994 445 E CA 1.165 57.558 56.400 -0.012 0.000 0.801 445 E CB 0.114 29.802 29.700 -0.020 0.000 0.743 445 E HN 0.560 nan 8.360 nan 0.000 0.453 446 N N 0.912 119.529 118.700 -0.137 0.000 2.381 446 N HA -0.121 4.529 4.740 -0.149 0.000 0.182 446 N C 1.173 176.580 175.510 -0.170 0.000 1.025 446 N CA 0.895 53.772 53.050 -0.289 0.000 0.888 446 N CB -0.517 37.478 38.487 -0.820 0.000 0.965 446 N HN 0.340 nan 8.380 nan 0.000 0.438 447 N N 0.806 119.444 118.700 -0.103 0.000 2.192 447 N HA -0.134 4.516 4.740 -0.149 0.000 0.188 447 N C 0.499 175.987 175.510 -0.037 0.000 1.013 447 N CA 0.935 53.955 53.050 -0.049 0.000 0.863 447 N CB -0.018 38.477 38.487 0.014 0.000 0.990 447 N HN 0.273 nan 8.380 nan 0.000 0.430 448 K N 0.098 120.481 120.400 -0.029 0.000 2.570 448 K HA 0.281 4.512 4.320 -0.149 0.000 0.210 448 K C -0.465 176.096 176.600 -0.065 0.000 1.048 448 K CA 0.090 56.352 56.287 -0.043 0.000 1.167 448 K CB 0.466 32.960 32.500 -0.009 0.000 0.892 448 K HN 0.124 nan 8.250 nan 0.000 0.480 449 M N -0.051 119.524 119.600 -0.041 0.000 2.593 449 M HA 0.391 4.782 4.480 -0.149 0.000 0.290 449 M C -0.965 175.318 176.300 -0.030 0.000 1.244 449 M CA -0.902 54.403 55.300 0.008 0.000 0.857 449 M CB 1.775 34.477 32.600 0.170 0.000 1.738 449 M HN -0.169 nan 8.290 nan 0.000 0.461 450 F N 0.746 120.662 119.950 -0.057 0.000 2.394 450 F HA 0.405 4.842 4.527 -0.150 0.000 0.340 450 F C 1.072 176.600 175.800 -0.453 0.000 1.105 450 F CA -0.212 57.706 58.000 -0.136 0.000 1.124 450 F CB 1.355 40.277 39.000 -0.131 0.000 1.145 450 F HN 0.593 nan 8.300 nan 0.000 0.505 451 S N 1.662 117.089 115.700 -0.454 0.000 2.617 451 S HA 0.054 4.435 4.470 -0.149 0.000 0.259 451 S C 0.977 175.370 174.600 -0.345 0.000 1.301 451 S CA -0.524 57.117 58.200 -0.931 0.000 0.984 451 S CB 0.973 63.894 63.200 -0.466 0.000 0.954 451 S HN 0.686 nan 8.310 nan 0.000 0.572 452 Q N -0.005 119.623 119.800 -0.287 0.000 2.167 452 Q HA -0.010 4.241 4.340 -0.149 0.000 0.202 452 Q C 2.193 178.169 176.000 -0.040 0.000 0.970 452 Q CA 1.881 57.613 55.803 -0.119 0.000 0.855 452 Q CB -1.063 27.625 28.738 -0.084 0.000 0.911 452 Q HN 0.816 nan 8.270 nan 0.000 0.438 453 c N -0.909 117.677 118.600 -0.023 0.000 2.429 453 c HA -0.073 4.407 4.570 -0.149 0.000 0.277 453 c C 2.707 176.836 174.090 0.065 0.000 1.262 453 c CA 1.111 57.459 56.329 0.032 0.000 1.733 453 c CB -1.059 41.487 42.510 0.060 0.000 2.010 453 c HN 0.486 nan 8.230 nan 0.000 0.483 454 S N 0.364 116.121 115.700 0.096 0.000 2.383 454 S HA -0.133 4.248 4.470 -0.149 0.000 0.227 454 S C 1.848 176.554 174.600 0.176 0.000 1.026 454 S CA 1.094 59.394 58.200 0.168 0.000 0.981 454 S CB -0.211 63.194 63.200 0.342 0.000 0.818 454 S HN 0.633 nan 8.310 nan 0.000 0.472 455 K N 1.259 121.767 120.400 0.180 0.000 2.009 455 K HA -0.215 4.015 4.320 -0.149 0.000 0.210 455 K C 2.484 179.214 176.600 0.216 0.000 1.049 455 K CA 1.628 58.085 56.287 0.282 0.000 0.929 455 K CB -0.283 32.287 32.500 0.116 0.000 0.714 455 K HN 0.392 nan 8.250 nan 0.000 0.440 456 Q N 0.773 120.628 119.800 0.093 0.000 2.045 456 Q HA -0.213 4.037 4.340 -0.149 0.000 0.206 456 Q C 2.214 178.260 176.000 0.077 0.000 0.991 456 Q CA 2.289 58.124 55.803 0.053 0.000 0.851 456 Q CB -0.254 28.491 28.738 0.011 0.000 0.911 456 Q HN 0.147 nan 8.270 nan 0.000 0.418 457 S N -0.332 115.402 115.700 0.057 0.000 2.359 457 S HA -0.135 4.245 4.470 -0.149 0.000 0.224 457 S C 1.860 176.450 174.600 -0.017 0.000 1.035 457 S CA 1.494 59.710 58.200 0.028 0.000 1.018 457 S CB -0.332 62.892 63.200 0.040 0.000 0.876 457 S HN 0.499 nan 8.310 nan 0.000 0.448 458 I N -0.058 120.486 120.570 -0.044 0.000 2.353 458 I HA -0.110 3.970 4.170 -0.149 0.000 0.248 458 I C 2.182 178.108 176.117 -0.319 0.000 1.119 458 I CA 1.227 62.386 61.300 -0.235 0.000 1.417 458 I CB -0.457 37.208 38.000 -0.557 0.000 1.078 458 I HN 0.422 nan 8.210 nan 0.000 0.421 459 Y N 2.346 122.483 120.300 -0.271 0.000 2.128 459 Y HA -0.312 4.148 4.550 -0.150 0.000 0.284 459 Y C 2.467 178.160 175.900 -0.344 0.000 1.154 459 Y CA 1.791 59.698 58.100 -0.320 0.000 1.149 459 Y CB -0.163 38.177 38.460 -0.199 0.000 0.976 459 Y HN -0.031 nan 8.280 nan 0.000 0.505 460 K N -0.734 119.578 120.400 -0.147 0.000 2.026 460 K HA -0.149 4.081 4.320 -0.149 0.000 0.208 460 K C 2.042 178.447 176.600 -0.324 0.000 1.048 460 K CA 1.963 58.114 56.287 -0.226 0.000 0.929 460 K CB -0.458 32.003 32.500 -0.065 0.000 0.713 460 K HN 0.296 nan 8.250 nan 0.000 0.439 461 T N 1.861 116.251 114.554 -0.273 0.000 2.684 461 T HA -0.129 4.131 4.350 -0.149 0.000 0.267 461 T C 1.941 176.393 174.700 -0.413 0.000 1.036 461 T CA 1.221 63.151 62.100 -0.282 0.000 1.148 461 T CB -0.200 68.541 68.868 -0.212 0.000 0.863 461 T HN 0.135 nan 8.240 nan 0.000 0.436 462 I N 0.776 121.038 120.570 -0.514 0.000 2.142 462 I HA -0.173 3.907 4.170 -0.149 0.000 0.240 462 I C 2.735 178.478 176.117 -0.624 0.000 1.078 462 I CA 1.469 62.377 61.300 -0.653 0.000 1.343 462 I CB -0.371 37.230 38.000 -0.665 0.000 1.046 462 I HN 0.333 nan 8.210 nan 0.000 0.405 463 E N 0.129 119.931 120.200 -0.662 0.000 2.273 463 E HA -0.265 3.995 4.350 -0.149 0.000 0.198 463 E C 2.109 178.490 176.600 -0.365 0.000 1.002 463 E CA 1.532 57.604 56.400 -0.546 0.000 0.828 463 E CB 0.067 29.279 29.700 -0.815 0.000 0.747 463 E HN 0.352 nan 8.360 nan 0.000 0.491 464 S N -1.140 114.342 115.700 -0.363 0.000 2.468 464 S HA 0.071 4.451 4.470 -0.149 0.000 0.226 464 S C 1.639 176.077 174.600 -0.269 0.000 1.051 464 S CA 0.298 58.340 58.200 -0.264 0.000 0.943 464 S CB 0.136 63.203 63.200 -0.222 0.000 0.810 464 S HN 0.008 nan 8.310 nan 0.000 0.509 465 K N 1.499 121.683 120.400 -0.360 0.000 2.323 465 K HA 0.487 4.717 4.320 -0.149 0.000 0.197 465 K C 1.899 178.198 176.600 -0.502 0.000 1.043 465 K CA 0.741 56.811 56.287 -0.362 0.000 0.997 465 K CB -0.493 31.803 32.500 -0.340 0.000 0.807 465 K HN 0.334 nan 8.250 nan 0.000 0.497 466 A N 0.693 123.056 122.820 -0.762 0.000 1.892 466 A HA -0.284 3.946 4.320 -0.149 0.000 0.218 466 A C 2.158 179.578 177.584 -0.273 0.000 1.188 466 A CA 1.991 53.493 52.037 -0.892 0.000 0.631 466 A CB -0.551 18.059 19.000 -0.651 0.000 0.822 466 A HN 0.308 nan 8.150 nan 0.000 0.447 467 Q N -0.230 119.460 119.800 -0.183 0.000 2.170 467 Q HA -0.180 4.071 4.340 -0.149 0.000 0.203 467 Q C 1.909 177.880 176.000 -0.048 0.000 0.976 467 Q CA 2.153 57.913 55.803 -0.072 0.000 0.858 467 Q CB -0.284 28.415 28.738 -0.066 0.000 0.907 467 Q HN 0.807 nan 8.270 nan 0.000 0.433 468 E N -1.603 118.549 120.200 -0.080 0.000 2.072 468 E HA -0.133 4.128 4.350 -0.149 0.000 0.190 468 E C 1.310 177.914 176.600 0.007 0.000 0.982 468 E CA 1.508 57.883 56.400 -0.042 0.000 0.803 468 E CB 0.065 29.727 29.700 -0.063 0.000 0.755 468 E HN 0.605 nan 8.360 nan 0.000 0.453 469 c N -1.285 117.349 118.600 0.057 0.000 4.027 469 c HA 0.467 4.947 4.570 -0.149 0.000 0.351 469 c C 0.236 174.476 174.090 0.250 0.000 1.634 469 c CA -1.009 55.395 56.329 0.126 0.000 1.897 469 c CB -0.908 41.658 42.510 0.095 0.000 2.949 469 c HN 0.032 nan 8.230 nan 0.000 0.684 470 F N 3.254 123.188 119.950 -0.028 0.000 2.496 470 F HA 0.494 4.932 4.527 -0.148 0.000 0.344 470 F C 0.892 176.696 175.800 0.008 0.000 1.155 470 F CA 0.509 58.510 58.000 0.002 0.000 1.302 470 F CB 0.391 39.420 39.000 0.048 0.000 1.159 470 F HN 0.380 nan 8.300 nan 0.000 0.595 471 Q N 0.349 120.224 119.800 0.125 0.000 2.873 471 Q HA 0.367 4.618 4.340 -0.149 0.000 0.297 471 Q C -0.948 175.078 176.000 0.044 0.000 1.064 471 Q CA -1.137 54.704 55.803 0.063 0.000 0.816 471 Q CB 1.812 30.559 28.738 0.015 0.000 1.481 471 Q HN 0.508 nan 8.270 nan 0.000 0.488 472 E N 1.184 121.396 120.200 0.020 0.000 2.354 472 E HA 0.163 4.424 4.350 -0.149 0.000 0.269 472 E C -0.561 176.032 176.600 -0.011 0.000 1.036 472 E CA -0.261 56.141 56.400 0.003 0.000 0.876 472 E CB 1.077 30.777 29.700 -0.000 0.000 1.009 472 E HN 0.219 nan 8.360 nan 0.000 0.416 473 R N 1.636 122.123 120.500 -0.021 0.000 2.811 473 R HA 0.001 4.251 4.340 -0.149 0.000 0.265 473 R C -0.224 176.066 176.300 -0.017 0.000 1.026 473 R CA 0.511 56.597 56.100 -0.023 0.000 1.142 473 R CB 0.344 30.626 30.300 -0.029 0.000 1.027 473 R HN 0.693 nan 8.270 nan 0.000 0.465 474 S N 0.000 115.691 115.700 -0.014 0.000 2.498 474 S HA 0.000 4.380 4.470 -0.149 0.000 0.327 474 S CA 0.000 58.194 58.200 -0.010 0.000 1.107 474 S CB 0.000 63.195 63.200 -0.008 0.000 0.593 474 S HN 0.000 nan 8.310 nan 0.000 0.517