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 1iep_1_A DATA FIRST_RESID 225 DATA SEQUENCE MDPSSPNYDK WEMERTDITM KHKLGGGQYG EVYEGVWKKY SLTVAVKTLK DATA SEQUENCE EDTMEVEEFL KEAAVMKEIK HPNLVQLLGV CTREPPFYII TEFMTYGNLL DATA SEQUENCE DYLRECNRQE VSAVVLLYMA TQISSAMEYL EKKNFIHRDL AARNCLVGEN DATA SEQUENCE HLVKVADFGL SRLMTGDTYT AHAGAKFPIK WTAPESLAYN KFSIKSDVWA DATA SEQUENCE FGVLLWEIAT YGMSPYPGID LSQVYELLEK DYRMERPEGC PEKVYELMRA DATA SEQUENCE CWQWNPSDRP SFAEIHQAFE TMFQ 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 225 M HA 0.000 nan 4.480 nan 0.000 0.227 225 M C 0.000 176.467 176.300 0.278 0.000 1.140 225 M CA 0.000 55.391 55.300 0.151 0.000 0.988 225 M CB 0.000 32.641 32.600 0.068 0.000 1.302 226 D N 2.209 122.759 120.400 0.251 0.000 2.339 226 D HA 0.371 5.011 4.640 0.001 0.000 0.241 226 D C -2.026 174.365 176.300 0.152 0.000 1.183 226 D CA -1.392 52.710 54.000 0.170 0.000 0.859 226 D CB 1.580 42.439 40.800 0.098 0.000 1.067 226 D HN 0.207 nan 8.370 nan 0.000 0.484 227 P HA -0.157 nan 4.420 nan 0.000 0.216 227 P C 1.232 178.348 177.300 -0.307 0.000 1.150 227 P CA 1.167 63.906 63.100 -0.601 0.000 0.843 227 P CB 0.226 31.667 31.700 -0.433 0.000 0.787 228 S N -2.532 113.093 115.700 -0.125 0.000 2.528 228 S HA 0.063 4.533 4.470 0.001 0.000 0.219 228 S C 1.141 175.738 174.600 -0.006 0.000 0.985 228 S CA -0.194 57.968 58.200 -0.062 0.000 0.914 228 S CB -0.906 62.269 63.200 -0.042 0.000 0.776 228 S HN 0.043 nan 8.310 nan 0.000 0.526 229 S N 2.771 118.493 115.700 0.036 0.000 2.560 229 S HA 0.245 4.715 4.470 0.001 0.000 0.284 229 S C -1.638 173.013 174.600 0.086 0.000 1.327 229 S CA -1.096 57.147 58.200 0.071 0.000 1.055 229 S CB 0.673 63.935 63.200 0.104 0.000 0.868 229 S HN 0.111 nan 8.310 nan 0.000 0.506 230 P HA 0.020 nan 4.420 nan 0.000 0.222 230 P C 0.003 177.347 177.300 0.073 0.000 1.147 230 P CA 0.818 63.953 63.100 0.058 0.000 0.790 230 P CB 0.074 31.797 31.700 0.039 0.000 0.780 231 N N -1.437 117.310 118.700 0.078 0.000 2.453 231 N HA 0.048 4.788 4.740 0.001 0.000 0.270 231 N C -0.472 175.084 175.510 0.077 0.000 1.195 231 N CA -0.404 52.684 53.050 0.062 0.000 0.902 231 N CB -0.606 37.901 38.487 0.034 0.000 1.186 231 N HN 0.206 nan 8.380 nan 0.000 0.510 232 Y N 1.680 121.986 120.300 0.011 0.000 2.465 232 Y HA 0.142 4.692 4.550 0.001 0.000 0.331 232 Y C -0.097 175.813 175.900 0.017 0.000 1.102 232 Y CA 0.019 58.124 58.100 0.010 0.000 1.358 232 Y CB 0.496 38.956 38.460 0.001 0.000 1.213 232 Y HN 0.005 nan 8.280 nan 0.000 0.525 233 D N 6.191 126.147 120.400 -0.739 0.000 2.542 233 D HA 0.117 4.757 4.640 0.001 0.000 0.252 233 D C 0.305 176.137 176.300 -0.780 0.000 1.222 233 D CA -0.560 53.145 54.000 -0.491 0.000 0.895 233 D CB 1.301 41.994 40.800 -0.178 0.000 1.207 233 D HN 0.806 nan 8.370 nan 0.000 0.558 234 K N 2.118 122.133 120.400 -0.642 0.000 2.281 234 K HA -0.124 4.197 4.320 0.001 0.000 0.203 234 K C 1.075 177.440 176.600 -0.392 0.000 1.046 234 K CA 0.874 56.867 56.287 -0.489 0.000 0.938 234 K CB -0.093 32.194 32.500 -0.355 0.000 0.737 234 K HN 0.382 nan 8.250 nan 0.000 0.458 235 W N 2.269 123.478 121.300 -0.151 0.000 2.584 235 W HA 0.089 4.750 4.660 0.001 0.000 0.264 235 W C 0.373 176.828 176.519 -0.108 0.000 1.264 235 W CA -0.463 56.822 57.345 -0.101 0.000 1.306 235 W CB 0.184 29.587 29.460 -0.095 0.000 1.110 235 W HN -0.086 nan 8.180 nan 0.000 0.606 236 E N 1.834 122.058 120.200 0.040 0.000 2.415 236 E HA 0.065 4.416 4.350 0.001 0.000 0.263 236 E C 0.229 176.838 176.600 0.014 0.000 0.995 236 E CA 0.539 56.936 56.400 -0.005 0.000 0.915 236 E CB 0.250 29.906 29.700 -0.074 0.000 0.951 236 E HN 0.266 nan 8.360 nan 0.000 0.449 237 M N -0.042 119.578 119.600 0.033 0.000 2.745 237 M HA 0.520 5.001 4.480 0.001 0.000 0.290 237 M C -0.275 176.063 176.300 0.064 0.000 1.262 237 M CA -1.176 54.166 55.300 0.070 0.000 0.795 237 M CB 1.548 34.187 32.600 0.065 0.000 1.758 237 M HN -0.051 nan 8.290 nan 0.000 0.461 238 E N 1.328 121.594 120.200 0.110 0.000 2.129 238 E HA 0.201 4.552 4.350 0.001 0.000 0.283 238 E C 0.767 177.420 176.600 0.088 0.000 1.080 238 E CA 0.118 56.574 56.400 0.093 0.000 0.867 238 E CB 0.784 30.557 29.700 0.121 0.000 1.056 238 E HN 0.715 nan 8.360 nan 0.000 0.404 239 R N 2.726 123.246 120.500 0.034 0.000 2.139 239 R HA -0.167 4.174 4.340 0.001 0.000 0.243 239 R C 0.920 177.276 176.300 0.092 0.000 1.145 239 R CA 2.052 58.168 56.100 0.027 0.000 0.976 239 R CB -0.052 30.172 30.300 -0.127 0.000 0.866 239 R HN 0.521 nan 8.270 nan 0.000 0.449 240 T N 0.495 115.093 114.554 0.073 0.000 2.995 240 T HA -0.062 4.288 4.350 0.001 0.000 0.269 240 T C 0.707 175.479 174.700 0.119 0.000 1.091 240 T CA 1.346 63.495 62.100 0.080 0.000 1.128 240 T CB -0.152 68.750 68.868 0.057 0.000 0.891 240 T HN 0.353 nan 8.240 nan 0.000 0.492 241 D N 0.628 121.131 120.400 0.171 0.000 2.264 241 D HA 0.071 4.711 4.640 0.001 0.000 0.208 241 D C 0.349 176.834 176.300 0.308 0.000 0.966 241 D CA 0.656 54.820 54.000 0.273 0.000 0.864 241 D CB -0.054 41.018 40.800 0.453 0.000 0.933 241 D HN 0.414 nan 8.370 nan 0.000 0.499 242 I N 0.448 121.135 120.570 0.195 0.000 2.336 242 I HA 0.148 4.319 4.170 0.001 0.000 0.292 242 I C -0.047 176.122 176.117 0.085 0.000 0.991 242 I CA -0.410 60.970 61.300 0.134 0.000 1.227 242 I CB 1.851 39.869 38.000 0.029 0.000 1.366 242 I HN -0.326 nan 8.210 nan 0.000 0.466 243 T N 7.221 121.811 114.554 0.061 0.000 2.747 243 T HA 0.318 4.669 4.350 0.001 0.000 0.301 243 T C 0.303 174.982 174.700 -0.034 0.000 0.952 243 T CA -0.531 61.580 62.100 0.019 0.000 0.983 243 T CB 0.090 68.968 68.868 0.017 0.000 0.930 243 T HN 0.274 nan 8.240 nan 0.000 0.494 244 M N 3.741 123.311 119.600 -0.050 0.000 2.238 244 M HA 0.350 4.831 4.480 0.001 0.000 0.347 244 M C 0.602 176.846 176.300 -0.095 0.000 1.173 244 M CA 0.357 55.591 55.300 -0.110 0.000 1.147 244 M CB 0.537 33.047 32.600 -0.150 0.000 1.547 244 M HN 0.557 nan 8.290 nan 0.000 0.455 245 K N 0.729 121.062 120.400 -0.112 0.000 1.761 245 K HA 0.383 4.704 4.320 0.001 0.000 0.275 245 K C -0.439 176.160 176.600 -0.000 0.000 0.950 245 K CA -0.774 55.436 56.287 -0.129 0.000 0.951 245 K CB 0.463 32.760 32.500 -0.338 0.000 2.864 245 K HN 0.726 nan 8.250 nan 0.000 1.032 246 H N 0.757 119.892 119.070 0.108 0.000 2.597 246 H HA 0.251 4.807 4.556 0.001 0.000 0.370 246 H C -0.730 174.644 175.328 0.076 0.000 1.281 246 H CA -0.482 55.636 56.048 0.117 0.000 1.422 246 H CB 0.204 29.988 29.762 0.037 0.000 1.524 246 H HN 0.100 nan 8.280 nan 0.000 0.607 247 K N 0.802 121.268 120.400 0.109 0.000 2.382 247 K HA 0.138 4.458 4.320 0.001 0.000 0.275 247 K C -0.432 176.198 176.600 0.049 0.000 1.009 247 K CA -0.675 55.435 56.287 -0.296 0.000 0.970 247 K CB 0.681 32.948 32.500 -0.390 0.000 0.934 247 K HN 0.278 nan 8.250 nan 0.000 0.479 248 L N 1.577 122.793 121.223 -0.012 0.000 2.426 248 L HA 0.127 4.467 4.340 0.001 0.000 0.271 248 L C 1.023 178.005 176.870 0.187 0.000 1.169 248 L CA 1.237 56.161 54.840 0.140 0.000 0.836 248 L CB 0.433 42.533 42.059 0.069 0.000 1.112 248 L HN 0.929 nan 8.230 nan 0.000 0.465 249 G N 3.247 112.174 108.800 0.212 0.000 2.366 249 G HA2 -0.103 3.857 3.960 0.001 0.000 0.299 249 G HA3 -0.103 3.857 3.960 0.001 0.000 0.299 249 G C 0.971 175.885 174.900 0.023 0.000 1.020 249 G CA 0.805 45.997 45.100 0.153 0.000 1.026 249 G HN 1.719 nan 8.290 nan 0.000 0.512 250 G N -1.155 107.643 108.800 -0.004 0.000 2.309 250 G HA2 0.162 4.122 3.960 0.001 0.000 0.286 250 G HA3 0.162 4.122 3.960 0.001 0.000 0.286 250 G C 2.032 176.902 174.900 -0.050 0.000 1.002 250 G CA 1.126 46.203 45.100 -0.039 0.000 0.786 250 G HN 2.709 nan 8.290 nan 0.000 0.511 251 G N -1.296 107.471 108.800 -0.054 0.000 2.179 251 G HA2 -0.239 3.721 3.960 0.001 0.000 0.220 251 G HA3 -0.239 3.721 3.960 0.001 0.000 0.220 251 G C 1.185 176.024 174.900 -0.102 0.000 0.990 251 G CA 1.131 46.185 45.100 -0.077 0.000 0.646 251 G HN 1.669 nan 8.290 nan 0.000 0.517 252 Q N -0.692 119.007 119.800 -0.168 0.000 2.234 252 Q HA -0.063 4.278 4.340 0.001 0.000 0.206 252 Q C 1.965 177.730 176.000 -0.390 0.000 0.980 252 Q CA 1.730 57.348 55.803 -0.308 0.000 0.869 252 Q CB -0.382 28.084 28.738 -0.454 0.000 0.912 252 Q HN 0.642 nan 8.270 nan 0.000 0.436 253 Y N 0.642 120.865 120.300 -0.128 0.000 2.482 253 Y HA 0.291 4.841 4.550 0.001 0.000 0.270 253 Y C 1.488 177.325 175.900 -0.106 0.000 1.152 253 Y CA 0.292 58.297 58.100 -0.159 0.000 1.292 253 Y CB 0.752 39.042 38.460 -0.282 0.000 1.070 253 Y HN 0.409 nan 8.280 nan 0.000 0.528 254 G N 0.381 109.186 108.800 0.008 0.000 2.475 254 G HA2 -0.228 3.732 3.960 0.001 0.000 0.223 254 G HA3 -0.228 3.732 3.960 0.001 0.000 0.223 254 G C -0.339 174.533 174.900 -0.045 0.000 1.201 254 G CA -0.546 44.548 45.100 -0.009 0.000 0.962 254 G HN 0.074 nan 8.290 nan 0.000 0.586 255 E N 0.868 121.075 120.200 0.012 0.000 2.975 255 E HA 0.350 4.700 4.350 0.001 0.000 0.301 255 E C 0.099 176.750 176.600 0.085 0.000 1.554 255 E CA 0.284 56.718 56.400 0.057 0.000 1.716 255 E CB -0.039 29.765 29.700 0.174 0.000 1.365 255 E HN 0.497 nan 8.360 nan 0.000 0.469 256 V N 2.079 121.928 119.914 -0.110 0.000 2.409 256 V HA 0.290 4.410 4.120 0.001 0.000 0.291 256 V C -0.628 175.348 176.094 -0.196 0.000 1.020 256 V CA -0.831 61.445 62.300 -0.039 0.000 0.848 256 V CB 0.646 32.431 31.823 -0.064 0.000 0.990 256 V HN 0.176 nan 8.190 nan 0.000 0.430 257 Y N 1.470 121.724 120.300 -0.076 0.000 2.487 257 Y HA 0.518 5.068 4.550 0.000 0.000 0.337 257 Y C 0.430 176.236 175.900 -0.157 0.000 1.076 257 Y CA -1.217 56.822 58.100 -0.101 0.000 1.115 257 Y CB 1.261 39.639 38.460 -0.137 0.000 1.235 257 Y HN 0.652 nan 8.280 nan 0.000 0.468 258 E N 0.628 120.775 120.200 -0.088 0.000 2.331 258 E HA 0.567 4.917 4.350 0.001 0.000 0.272 258 E C -0.407 176.055 176.600 -0.231 0.000 1.036 258 E CA -0.252 55.998 56.400 -0.250 0.000 0.864 258 E CB 0.747 30.160 29.700 -0.479 0.000 1.035 258 E HN 0.886 nan 8.360 nan 0.000 0.408 259 G N 1.198 109.872 108.800 -0.210 0.000 2.694 259 G HA2 0.504 4.464 3.960 0.001 0.000 0.290 259 G HA3 0.504 4.464 3.960 0.001 0.000 0.290 259 G C -1.525 173.317 174.900 -0.097 0.000 1.386 259 G CA -0.599 44.412 45.100 -0.147 0.000 0.872 259 G HN 0.426 nan 8.290 nan 0.000 0.475 260 V N 0.362 120.262 119.914 -0.022 0.000 2.409 260 V HA 0.307 4.427 4.120 0.001 0.000 0.290 260 V C -1.032 175.178 176.094 0.193 0.000 1.017 260 V CA -0.775 61.559 62.300 0.056 0.000 0.841 260 V CB 1.694 33.532 31.823 0.025 0.000 1.003 260 V HN 0.705 nan 8.190 nan 0.000 0.426 261 W N 5.918 127.241 121.300 0.038 0.000 2.081 261 W HA 0.331 4.991 4.660 0.000 0.000 0.433 261 W C 1.266 177.858 176.519 0.121 0.000 0.876 261 W CA -1.293 56.114 57.345 0.104 0.000 1.631 261 W CB -0.219 29.331 29.460 0.149 0.000 1.757 261 W HN 0.714 nan 8.180 nan 0.000 0.298 262 K N 2.375 122.942 120.400 0.279 0.000 2.056 262 K HA -0.370 3.950 4.320 0.001 0.000 0.225 262 K C 1.889 178.446 176.600 -0.072 0.000 1.053 262 K CA 2.511 58.850 56.287 0.088 0.000 0.966 262 K CB -0.314 32.232 32.500 0.077 0.000 0.735 262 K HN 0.251 nan 8.250 nan 0.000 0.455 263 K N -0.108 120.166 120.400 -0.209 0.000 2.374 263 K HA -0.213 4.107 4.320 0.001 0.000 0.202 263 K C 0.607 176.622 176.600 -0.976 0.000 1.044 263 K CA 1.701 57.618 56.287 -0.616 0.000 0.933 263 K CB 0.037 32.049 32.500 -0.812 0.000 0.745 263 K HN 0.341 nan 8.250 nan 0.000 0.474 264 Y N -1.622 118.482 120.300 -0.326 0.000 2.728 264 Y HA 0.229 4.779 4.550 0.000 0.000 0.256 264 Y C 0.318 176.159 175.900 -0.098 0.000 1.112 264 Y CA -0.348 57.608 58.100 -0.240 0.000 1.240 264 Y CB 0.794 39.046 38.460 -0.347 0.000 1.337 264 Y HN -0.117 nan 8.280 nan 0.000 0.559 265 S N 1.044 116.771 115.700 0.045 0.000 3.521 265 S HA -0.225 4.246 4.470 0.001 0.000 0.362 265 S C -0.268 174.388 174.600 0.092 0.000 1.044 265 S CA 0.527 58.759 58.200 0.053 0.000 1.091 265 S CB -1.418 61.793 63.200 0.017 0.000 0.908 265 S HN 0.369 nan 8.310 nan 0.000 0.473 266 L N 1.912 123.233 121.223 0.164 0.000 2.282 266 L HA 0.519 4.859 4.340 0.001 0.000 0.288 266 L C 0.343 177.302 176.870 0.149 0.000 1.033 266 L CA 0.267 55.210 54.840 0.172 0.000 0.807 266 L CB 1.366 43.570 42.059 0.242 0.000 1.209 266 L HN 0.129 nan 8.230 nan 0.000 0.423 267 T N 5.112 119.706 114.554 0.068 0.000 2.832 267 T HA 0.547 4.897 4.350 0.001 0.000 0.296 267 T C -0.171 174.541 174.700 0.020 0.000 0.968 267 T CA -0.090 61.985 62.100 -0.042 0.000 1.107 267 T CB 0.725 69.480 68.868 -0.189 0.000 0.916 267 T HN 0.587 nan 8.240 nan 0.000 0.517 268 V N 0.066 119.965 119.914 -0.025 0.000 3.141 268 V HA 1.019 5.139 4.120 0.001 0.000 0.312 268 V C -0.679 175.417 176.094 0.003 0.000 1.157 268 V CA -1.618 60.708 62.300 0.042 0.000 1.041 268 V CB 1.704 33.532 31.823 0.007 0.000 1.071 268 V HN 0.951 nan 8.190 nan 0.000 0.441 269 A N 1.106 123.961 122.820 0.057 0.000 2.304 269 A HA 0.852 5.172 4.320 0.001 0.000 0.323 269 A C -0.717 176.836 177.584 -0.053 0.000 1.195 269 A CA -0.636 51.419 52.037 0.031 0.000 0.826 269 A CB 1.380 20.410 19.000 0.052 0.000 1.184 269 A HN 1.448 nan 8.150 nan 0.000 0.496 270 V N 3.410 123.279 119.914 -0.075 0.000 2.376 270 V HA 0.308 4.429 4.120 0.001 0.000 0.287 270 V C 0.142 176.215 176.094 -0.036 0.000 1.015 270 V CA -0.657 61.559 62.300 -0.140 0.000 0.834 270 V CB 1.257 32.864 31.823 -0.360 0.000 1.001 270 V HN 0.946 nan 8.190 nan 0.000 0.428 271 K N 2.798 123.217 120.400 0.031 0.000 2.205 271 K HA 0.615 4.935 4.320 0.001 0.000 0.279 271 K C -0.147 176.627 176.600 0.289 0.000 1.027 271 K CA -0.020 56.364 56.287 0.161 0.000 0.932 271 K CB 1.423 34.017 32.500 0.158 0.000 1.032 271 K HN 0.763 nan 8.250 nan 0.000 0.466 272 T N 2.588 117.323 114.554 0.302 0.000 2.804 272 T HA 0.478 4.829 4.350 0.001 0.000 0.290 272 T C -1.827 172.921 174.700 0.079 0.000 1.099 272 T CA -0.835 61.409 62.100 0.239 0.000 1.011 272 T CB 0.897 69.873 68.868 0.180 0.000 1.291 272 T HN 0.376 nan 8.240 nan 0.000 0.523 273 L N 2.368 123.491 121.223 -0.167 0.000 2.322 273 L HA 0.650 4.990 4.340 0.001 0.000 0.281 273 L C -0.307 176.488 176.870 -0.126 0.000 1.014 273 L CA -0.494 54.202 54.840 -0.241 0.000 0.815 273 L CB 1.199 42.931 42.059 -0.544 0.000 1.247 273 L HN 0.680 nan 8.230 nan 0.000 0.421 274 K N 2.379 122.743 120.400 -0.061 0.000 2.393 274 K HA 0.016 4.336 4.320 0.001 0.000 0.264 274 K C -0.052 176.497 176.600 -0.084 0.000 0.979 274 K CA 0.072 56.337 56.287 -0.037 0.000 0.893 274 K CB 0.070 32.559 32.500 -0.019 0.000 0.967 274 K HN 0.383 nan 8.250 nan 0.000 0.521 275 E N 2.926 123.089 120.200 -0.061 0.000 2.126 275 E HA -0.099 4.252 4.350 0.001 0.000 0.261 275 E C -0.909 175.632 176.600 -0.098 0.000 1.180 275 E CA 0.435 56.788 56.400 -0.078 0.000 1.055 275 E CB -1.505 28.165 29.700 -0.050 0.000 1.088 275 E HN 0.408 nan 8.360 nan 0.000 0.444 276 D N 0.844 121.155 120.400 -0.149 0.000 3.508 276 D HA -0.135 4.505 4.640 0.001 0.000 0.232 276 D C -0.624 175.609 176.300 -0.112 0.000 1.131 276 D CA 0.903 54.808 54.000 -0.159 0.000 1.040 276 D CB -1.150 39.570 40.800 -0.134 0.000 0.879 276 D HN 0.205 nan 8.370 nan 0.000 0.407 277 T N 1.221 115.707 114.554 -0.113 0.000 2.940 277 T HA 0.458 4.809 4.350 0.001 0.000 0.288 277 T C 1.605 176.273 174.700 -0.052 0.000 1.033 277 T CA -0.827 61.233 62.100 -0.067 0.000 1.033 277 T CB 1.013 69.851 68.868 -0.049 0.000 1.079 277 T HN 0.144 nan 8.240 nan 0.000 0.496 278 M N 1.879 121.462 119.600 -0.027 0.000 2.941 278 M HA 0.110 4.590 4.480 0.001 0.000 0.199 278 M C 0.547 176.851 176.300 0.008 0.000 1.245 278 M CA 0.849 56.143 55.300 -0.011 0.000 1.137 278 M CB -0.714 31.882 32.600 -0.006 0.000 1.712 278 M HN 0.591 nan 8.290 nan 0.000 0.433 279 E N -0.873 119.335 120.200 0.014 0.000 2.714 279 E HA 0.069 4.419 4.350 0.001 0.000 0.219 279 E C 1.363 178.029 176.600 0.109 0.000 0.979 279 E CA -0.182 56.251 56.400 0.055 0.000 1.092 279 E CB 0.619 30.356 29.700 0.061 0.000 1.049 279 E HN 0.283 nan 8.360 nan 0.000 0.487 280 V N 1.360 121.325 119.914 0.085 0.000 2.282 280 V HA -0.304 3.816 4.120 0.001 0.000 0.249 280 V C 2.403 178.631 176.094 0.224 0.000 1.057 280 V CA 2.327 64.730 62.300 0.172 0.000 1.032 280 V CB -0.320 31.586 31.823 0.138 0.000 0.645 280 V HN 0.254 nan 8.190 nan 0.000 0.447 281 E N 0.520 120.803 120.200 0.138 0.000 2.097 281 E HA -0.264 4.087 4.350 0.001 0.000 0.196 281 E C 2.059 178.721 176.600 0.102 0.000 1.000 281 E CA 1.873 58.336 56.400 0.106 0.000 0.804 281 E CB -0.266 29.473 29.700 0.065 0.000 0.740 281 E HN 0.596 nan 8.360 nan 0.000 0.454 282 E N -0.898 119.367 120.200 0.108 0.000 2.072 282 E HA -0.055 4.295 4.350 0.001 0.000 0.190 282 E C 1.746 178.409 176.600 0.104 0.000 0.982 282 E CA 0.842 57.290 56.400 0.079 0.000 0.803 282 E CB -0.549 29.188 29.700 0.062 0.000 0.755 282 E HN 0.370 nan 8.360 nan 0.000 0.453 283 F N 0.198 120.170 119.950 0.037 0.000 2.046 283 F HA -0.212 4.315 4.527 0.001 0.000 0.297 283 F C 1.765 177.579 175.800 0.023 0.000 1.123 283 F CA 1.271 59.302 58.000 0.051 0.000 1.199 283 F CB -0.311 38.763 39.000 0.124 0.000 0.972 283 F HN 0.063 nan 8.300 nan 0.000 0.474 284 L N 0.809 122.193 121.223 0.269 0.000 2.127 284 L HA -0.236 4.104 4.340 0.001 0.000 0.211 284 L C 2.391 179.238 176.870 -0.038 0.000 1.089 284 L CA 1.859 56.749 54.840 0.084 0.000 0.757 284 L CB -1.011 41.102 42.059 0.090 0.000 0.899 284 L HN 0.167 nan 8.230 nan 0.000 0.434 285 K N -0.459 119.928 120.400 -0.021 0.000 2.148 285 K HA -0.207 4.113 4.320 0.001 0.000 0.204 285 K C 2.099 178.637 176.600 -0.103 0.000 1.050 285 K CA 1.244 57.504 56.287 -0.046 0.000 0.942 285 K CB 0.028 32.515 32.500 -0.021 0.000 0.724 285 K HN 0.374 nan 8.250 nan 0.000 0.446 286 E N 0.018 120.120 120.200 -0.163 0.000 2.047 286 E HA -0.184 4.166 4.350 0.001 0.000 0.191 286 E C 1.834 178.270 176.600 -0.275 0.000 0.987 286 E CA 1.000 57.263 56.400 -0.229 0.000 0.799 286 E CB -0.132 29.384 29.700 -0.306 0.000 0.752 286 E HN 0.413 nan 8.360 nan 0.000 0.449 287 A N 1.389 124.011 122.820 -0.330 0.000 1.892 287 A HA -0.207 4.113 4.320 0.001 0.000 0.218 287 A C 2.410 179.833 177.584 -0.268 0.000 1.188 287 A CA 2.211 54.054 52.037 -0.324 0.000 0.631 287 A CB -0.920 17.907 19.000 -0.288 0.000 0.822 287 A HN 0.425 nan 8.150 nan 0.000 0.447 288 A N -0.820 121.890 122.820 -0.183 0.000 1.902 288 A HA 0.011 4.332 4.320 0.001 0.000 0.217 288 A C 2.240 179.751 177.584 -0.121 0.000 1.181 288 A CA 1.774 53.734 52.037 -0.129 0.000 0.623 288 A CB -0.910 18.051 19.000 -0.065 0.000 0.818 288 A HN 0.413 nan 8.150 nan 0.000 0.443 289 V N -0.090 119.753 119.914 -0.119 0.000 2.343 289 V HA -0.305 3.815 4.120 0.001 0.000 0.247 289 V C 2.600 178.557 176.094 -0.229 0.000 1.051 289 V CA 2.251 64.492 62.300 -0.098 0.000 1.036 289 V CB -0.662 31.107 31.823 -0.091 0.000 0.654 289 V HN 0.590 nan 8.190 nan 0.000 0.451 290 M N -0.814 118.611 119.600 -0.291 0.000 2.374 290 M HA -0.141 4.340 4.480 0.001 0.000 0.264 290 M C 2.008 178.053 176.300 -0.425 0.000 1.067 290 M CA 1.493 56.580 55.300 -0.356 0.000 1.103 290 M CB -0.367 32.010 32.600 -0.372 0.000 1.402 290 M HN 0.238 nan 8.290 nan 0.000 0.444 291 K N 0.021 120.154 120.400 -0.445 0.000 2.366 291 K HA -0.060 4.260 4.320 0.001 0.000 0.198 291 K C 1.280 177.797 176.600 -0.138 0.000 1.044 291 K CA 0.595 56.576 56.287 -0.511 0.000 0.973 291 K CB 0.125 32.357 32.500 -0.446 0.000 0.767 291 K HN 0.290 nan 8.250 nan 0.000 0.475 292 E N 0.751 120.893 120.200 -0.098 0.000 2.474 292 E HA 0.068 4.418 4.350 0.001 0.000 0.194 292 E C 0.819 177.429 176.600 0.018 0.000 1.041 292 E CA 0.275 56.694 56.400 0.032 0.000 0.874 292 E CB 0.182 29.969 29.700 0.144 0.000 0.914 292 E HN 0.422 nan 8.360 nan 0.000 0.498 293 I N -2.172 118.348 120.570 -0.084 0.000 2.689 293 I HA 0.591 4.761 4.170 0.001 0.000 0.299 293 I C -0.642 175.488 176.117 0.022 0.000 1.059 293 I CA -1.087 60.223 61.300 0.017 0.000 1.055 293 I CB 2.406 40.315 38.000 -0.152 0.000 1.243 293 I HN -0.304 nan 8.210 nan 0.000 0.425 294 K N 4.435 124.870 120.400 0.058 0.000 2.561 294 K HA 0.451 4.771 4.320 0.001 0.000 0.254 294 K C -1.934 174.455 176.600 -0.351 0.000 0.942 294 K CA -0.560 55.673 56.287 -0.089 0.000 0.818 294 K CB 1.728 34.232 32.500 0.007 0.000 1.306 294 K HN 0.945 nan 8.250 nan 0.000 0.435 295 H N 4.648 123.456 119.070 -0.437 0.000 3.121 295 H HA 0.157 4.714 4.556 0.000 0.000 0.337 295 H C -2.435 172.720 175.328 -0.287 0.000 1.198 295 H CA -1.112 54.620 56.048 -0.526 0.000 1.274 295 H CB 2.357 31.611 29.762 -0.847 0.000 1.954 295 H HN 0.419 nan 8.280 nan 0.000 0.531 296 P HA -0.093 nan 4.420 nan 0.000 0.221 296 P C -0.042 177.216 177.300 -0.070 0.000 1.145 296 P CA 1.186 64.135 63.100 -0.251 0.000 0.795 296 P CB 0.371 31.883 31.700 -0.315 0.000 0.775 297 N N -0.833 117.970 118.700 0.172 0.000 2.328 297 N HA 0.257 4.997 4.740 0.001 0.000 0.247 297 N C -0.244 175.267 175.510 0.003 0.000 1.165 297 N CA -0.103 53.001 53.050 0.090 0.000 0.873 297 N CB 0.242 38.772 38.487 0.071 0.000 1.125 297 N HN 0.115 nan 8.380 nan 0.000 0.513 298 L N 0.619 121.836 121.223 -0.010 0.000 2.362 298 L HA 0.429 4.770 4.340 0.001 0.000 0.275 298 L C -0.082 176.741 176.870 -0.078 0.000 0.998 298 L CA -1.147 53.645 54.840 -0.081 0.000 0.820 298 L CB 2.195 44.187 42.059 -0.112 0.000 1.270 298 L HN -0.095 nan 8.230 nan 0.000 0.415 299 V N 3.812 123.676 119.914 -0.084 0.000 2.681 299 V HA -0.122 3.998 4.120 0.001 0.000 0.306 299 V C 0.283 176.328 176.094 -0.082 0.000 1.077 299 V CA 0.439 62.697 62.300 -0.069 0.000 1.224 299 V CB 1.126 32.917 31.823 -0.053 0.000 0.879 299 V HN 0.908 nan 8.190 nan 0.000 0.494 300 Q N 5.142 124.905 119.800 -0.060 0.000 2.296 300 Q HA 0.381 4.721 4.340 0.001 0.000 0.257 300 Q C -0.565 175.392 176.000 -0.072 0.000 0.942 300 Q CA -0.858 54.910 55.803 -0.058 0.000 0.939 300 Q CB 1.404 30.133 28.738 -0.016 0.000 1.198 300 Q HN 0.819 nan 8.270 nan 0.000 0.429 301 L N 4.872 126.010 121.223 -0.141 0.000 2.455 301 L HA 0.073 4.413 4.340 0.001 0.000 0.272 301 L C -0.373 176.465 176.870 -0.052 0.000 1.174 301 L CA 0.791 55.501 54.840 -0.218 0.000 0.869 301 L CB 0.517 42.266 42.059 -0.516 0.000 1.130 301 L HN 0.922 nan 8.230 nan 0.000 0.474 302 L N 4.430 125.643 121.223 -0.018 0.000 2.642 302 L HA 0.532 4.872 4.340 0.001 0.000 0.233 302 L C 0.856 177.804 176.870 0.130 0.000 1.077 302 L CA 0.351 55.246 54.840 0.092 0.000 0.879 302 L CB 0.154 42.185 42.059 -0.047 0.000 1.151 302 L HN 0.869 nan 8.230 nan 0.000 0.495 303 G N -0.068 108.757 108.800 0.041 0.000 2.316 303 G HA2 0.414 4.374 3.960 0.001 0.000 0.296 303 G HA3 0.414 4.374 3.960 0.001 0.000 0.296 303 G C -1.809 173.089 174.900 -0.004 0.000 1.399 303 G CA 0.019 45.181 45.100 0.103 0.000 0.833 303 G HN -0.115 nan 8.290 nan 0.000 0.565 304 V N -3.989 115.952 119.914 0.044 0.000 3.160 304 V HA 0.850 4.971 4.120 0.001 0.000 0.310 304 V C -0.423 175.697 176.094 0.044 0.000 1.181 304 V CA -1.011 61.308 62.300 0.032 0.000 1.047 304 V CB 1.701 33.514 31.823 -0.017 0.000 1.068 304 V HN 1.407 nan 8.190 nan 0.000 0.441 305 C N 1.611 120.950 119.300 0.065 0.000 3.517 305 C HA 0.547 5.007 4.460 0.001 0.000 0.202 305 C C 0.895 175.846 174.990 -0.064 0.000 1.370 305 C CA 0.338 59.351 59.018 -0.008 0.000 1.308 305 C CB -0.528 27.173 27.740 -0.065 0.000 1.840 305 C HN 1.078 nan 8.230 nan 0.000 0.525 306 T N -2.695 111.730 114.554 -0.215 0.000 3.308 306 T HA 0.192 4.543 4.350 0.001 0.000 0.270 306 T C 0.969 175.329 174.700 -0.567 0.000 0.992 306 T CA -0.167 61.520 62.100 -0.688 0.000 0.931 306 T CB 0.142 68.665 68.868 -0.576 0.000 1.142 306 T HN 0.402 nan 8.240 nan 0.000 0.525 307 R N 1.478 121.836 120.500 -0.236 0.000 2.123 307 R HA 0.334 4.674 4.340 0.001 0.000 0.209 307 R C -0.059 176.266 176.300 0.042 0.000 1.078 307 R CA 0.782 56.824 56.100 -0.096 0.000 1.028 307 R CB 0.428 30.698 30.300 -0.050 0.000 0.939 307 R HN 0.548 nan 8.270 nan 0.000 0.463 308 E N -0.285 120.002 120.200 0.145 0.000 2.331 308 E HA 0.353 4.704 4.350 0.001 0.000 0.275 308 E C -2.717 174.058 176.600 0.291 0.000 0.895 308 E CA -2.422 54.112 56.400 0.225 0.000 0.753 308 E CB 2.397 32.133 29.700 0.060 0.000 1.216 308 E HN -0.037 nan 8.360 nan 0.000 0.434 309 P HA 0.115 nan 4.420 nan 0.000 0.269 309 P C -2.481 174.714 177.300 -0.175 0.000 1.215 309 P CA -0.982 61.950 63.100 -0.281 0.000 0.780 309 P CB -0.078 31.337 31.700 -0.476 0.000 0.898 310 P HA 0.190 nan 4.420 nan 0.000 0.281 310 P C -0.586 176.629 177.300 -0.141 0.000 1.252 310 P CA 0.009 62.959 63.100 -0.250 0.000 0.778 310 P CB 0.216 31.831 31.700 -0.142 0.000 0.895 311 F N 2.179 121.986 119.950 -0.238 0.000 2.518 311 F HA 0.192 4.719 4.527 0.001 0.000 0.359 311 F C 0.769 176.661 175.800 0.153 0.000 1.118 311 F CA -0.126 57.775 58.000 -0.165 0.000 1.287 311 F CB 0.434 39.235 39.000 -0.332 0.000 1.132 311 F HN 0.242 nan 8.300 nan 0.000 0.587 312 Y N 2.867 123.339 120.300 0.287 0.000 2.499 312 Y HA 0.622 5.172 4.550 0.000 0.000 0.347 312 Y C -0.192 175.856 175.900 0.246 0.000 0.987 312 Y CA -1.355 56.889 58.100 0.239 0.000 1.044 312 Y CB 2.658 41.165 38.460 0.079 0.000 1.245 312 Y HN 0.271 nan 8.280 nan 0.000 0.461 313 I N 4.468 125.223 120.570 0.308 0.000 2.497 313 I HA 0.282 4.452 4.170 0.001 0.000 0.284 313 I C -1.318 174.785 176.117 -0.024 0.000 1.060 313 I CA -0.526 60.804 61.300 0.050 0.000 1.071 313 I CB 1.741 39.666 38.000 -0.125 0.000 1.216 313 I HN 0.383 nan 8.210 nan 0.000 0.442 314 I N 5.862 126.384 120.570 -0.079 0.000 2.377 314 I HA 0.490 4.660 4.170 0.001 0.000 0.293 314 I C 0.524 176.566 176.117 -0.124 0.000 0.987 314 I CA -0.060 61.163 61.300 -0.130 0.000 1.185 314 I CB 1.910 39.776 38.000 -0.224 0.000 1.341 314 I HN 0.560 nan 8.210 nan 0.000 0.455 315 T N 1.036 115.537 114.554 -0.088 0.000 2.864 315 T HA 0.599 4.949 4.350 0.001 0.000 0.289 315 T C -0.361 174.334 174.700 -0.009 0.000 1.082 315 T CA -1.051 61.013 62.100 -0.059 0.000 1.009 315 T CB 1.307 70.141 68.868 -0.057 0.000 1.234 315 T HN 0.621 nan 8.240 nan 0.000 0.526 316 E N 0.257 120.465 120.200 0.013 0.000 2.409 316 E HA 0.355 4.705 4.350 0.001 0.000 0.257 316 E C -1.183 175.470 176.600 0.089 0.000 1.150 316 E CA -0.835 55.601 56.400 0.060 0.000 0.942 316 E CB 0.351 30.075 29.700 0.039 0.000 0.979 316 E HN 0.499 nan 8.360 nan 0.000 0.447 317 F N 1.800 121.731 119.950 -0.032 0.000 2.427 317 F HA 0.313 4.840 4.527 0.000 0.000 0.346 317 F C -0.684 175.089 175.800 -0.045 0.000 1.120 317 F CA -1.215 56.753 58.000 -0.053 0.000 1.033 317 F CB 1.267 40.239 39.000 -0.047 0.000 1.126 317 F HN 0.319 nan 8.300 nan 0.000 0.462 318 M N 6.260 125.465 119.600 -0.659 0.000 2.063 318 M HA 0.148 4.629 4.480 0.001 0.000 0.348 318 M C 1.290 177.192 176.300 -0.664 0.000 1.180 318 M CA -0.111 54.914 55.300 -0.459 0.000 1.059 318 M CB 0.770 33.201 32.600 -0.281 0.000 1.544 318 M HN 0.724 nan 8.290 nan 0.000 0.447 319 T N 2.211 116.531 114.554 -0.389 0.000 2.653 319 T HA -0.223 4.128 4.350 0.001 0.000 0.267 319 T C 1.055 175.460 174.700 -0.492 0.000 1.037 319 T CA 2.218 64.080 62.100 -0.397 0.000 1.159 319 T CB -0.322 68.254 68.868 -0.485 0.000 0.859 319 T HN 0.599 nan 8.240 nan 0.000 0.449 320 Y N 1.177 121.412 120.300 -0.107 0.000 2.470 320 Y HA 0.406 4.957 4.550 0.000 0.000 0.284 320 Y C 1.724 177.619 175.900 -0.009 0.000 1.188 320 Y CA -0.145 57.943 58.100 -0.020 0.000 1.269 320 Y CB -0.318 38.114 38.460 -0.046 0.000 1.094 320 Y HN 0.466 nan 8.280 nan 0.000 0.518 321 G N 1.497 110.272 108.800 -0.042 0.000 2.598 321 G HA2 -0.362 3.598 3.960 0.001 0.000 0.244 321 G HA3 -0.362 3.598 3.960 0.001 0.000 0.244 321 G C -0.368 174.589 174.900 0.095 0.000 1.302 321 G CA -0.336 44.769 45.100 0.008 0.000 0.903 321 G HN 0.634 nan 8.290 nan 0.000 0.575 322 N N -0.209 118.612 118.700 0.203 0.000 2.508 322 N HA 0.383 5.124 4.740 0.001 0.000 0.264 322 N C 1.344 176.992 175.510 0.229 0.000 1.216 322 N CA 0.165 53.372 53.050 0.261 0.000 0.943 322 N CB 1.093 39.797 38.487 0.362 0.000 1.113 322 N HN 1.004 nan 8.380 nan 0.000 0.447 323 L N 1.963 123.302 121.223 0.194 0.000 2.079 323 L HA -0.059 4.281 4.340 0.001 0.000 0.210 323 L C 1.750 178.757 176.870 0.227 0.000 1.081 323 L CA 1.373 56.329 54.840 0.194 0.000 0.752 323 L CB -0.951 41.180 42.059 0.119 0.000 0.896 323 L HN 0.824 nan 8.230 nan 0.000 0.433 324 L N -0.300 121.041 121.223 0.195 0.000 1.970 324 L HA -0.248 4.092 4.340 0.001 0.000 0.212 324 L C 2.100 179.076 176.870 0.176 0.000 1.071 324 L CA 2.141 57.090 54.840 0.180 0.000 0.751 324 L CB -1.117 41.040 42.059 0.164 0.000 0.889 324 L HN 0.345 nan 8.230 nan 0.000 0.432 325 D N -1.950 118.556 120.400 0.177 0.000 2.178 325 D HA -0.225 4.415 4.640 0.001 0.000 0.202 325 D C 2.023 178.428 176.300 0.174 0.000 0.974 325 D CA 1.298 55.390 54.000 0.153 0.000 0.841 325 D CB -0.287 40.598 40.800 0.140 0.000 0.953 325 D HN 0.480 nan 8.370 nan 0.000 0.478 326 Y N 1.569 121.936 120.300 0.112 0.000 2.145 326 Y HA -0.173 4.378 4.550 0.001 0.000 0.286 326 Y C 2.191 178.151 175.900 0.099 0.000 1.145 326 Y CA 1.316 59.480 58.100 0.107 0.000 1.148 326 Y CB -0.450 38.075 38.460 0.109 0.000 0.981 326 Y HN -0.110 nan 8.280 nan 0.000 0.507 327 L N -0.178 121.131 121.223 0.143 0.000 2.083 327 L HA -0.233 4.107 4.340 0.001 0.000 0.209 327 L C 2.492 179.407 176.870 0.075 0.000 1.083 327 L CA 1.598 56.498 54.840 0.101 0.000 0.752 327 L CB -0.423 41.725 42.059 0.150 0.000 0.899 327 L HN 0.155 nan 8.230 nan 0.000 0.433 328 R N -0.282 120.255 120.500 0.061 0.000 2.153 328 R HA -0.077 4.264 4.340 0.001 0.000 0.218 328 R C 1.397 177.681 176.300 -0.026 0.000 1.072 328 R CA 0.848 56.970 56.100 0.037 0.000 0.990 328 R CB 0.003 30.339 30.300 0.061 0.000 0.889 328 R HN 0.419 nan 8.270 nan 0.000 0.452 329 E N -0.081 120.082 120.200 -0.062 0.000 2.498 329 E HA 0.031 4.381 4.350 0.001 0.000 0.203 329 E C 0.344 176.842 176.600 -0.170 0.000 1.013 329 E CA -0.319 56.032 56.400 -0.083 0.000 0.927 329 E CB 0.506 30.193 29.700 -0.021 0.000 1.012 329 E HN 0.327 nan 8.360 nan 0.000 0.482 330 C N 0.609 119.735 119.300 -0.290 0.000 2.563 330 C HA 0.343 4.803 4.460 0.001 0.000 0.358 330 C C 0.650 175.512 174.990 -0.213 0.000 1.336 330 C CA -1.312 57.489 59.018 -0.362 0.000 2.454 330 C CB 0.264 27.664 27.740 -0.565 0.000 2.448 330 C HN 0.160 nan 8.230 nan 0.000 0.670 331 N N 0.793 119.399 118.700 -0.157 0.000 2.415 331 N HA 0.187 4.928 4.740 0.001 0.000 0.246 331 N C 1.026 176.474 175.510 -0.105 0.000 1.078 331 N CA -0.044 52.945 53.050 -0.102 0.000 0.942 331 N CB 0.132 38.593 38.487 -0.043 0.000 1.140 331 N HN 0.691 nan 8.380 nan 0.000 0.501 332 R N 1.740 122.135 120.500 -0.175 0.000 2.237 332 R HA -0.050 4.290 4.340 0.001 0.000 0.219 332 R C 1.019 177.278 176.300 -0.069 0.000 1.080 332 R CA 0.765 56.743 56.100 -0.203 0.000 0.995 332 R CB 0.241 30.267 30.300 -0.456 0.000 0.875 332 R HN 0.620 nan 8.270 nan 0.000 0.462 333 Q N 0.398 120.167 119.800 -0.052 0.000 2.137 333 Q HA -0.126 4.214 4.340 0.001 0.000 0.198 333 Q C 1.769 177.780 176.000 0.019 0.000 0.960 333 Q CA 1.164 56.957 55.803 -0.016 0.000 0.847 333 Q CB 0.118 28.845 28.738 -0.018 0.000 0.915 333 Q HN 0.484 nan 8.270 nan 0.000 0.448 334 E N 0.186 120.405 120.200 0.031 0.000 2.033 334 E HA -0.052 4.299 4.350 0.001 0.000 0.189 334 E C 0.144 176.802 176.600 0.095 0.000 0.979 334 E CA 0.442 56.894 56.400 0.086 0.000 0.802 334 E CB 0.510 30.276 29.700 0.109 0.000 0.763 334 E HN -0.017 nan 8.360 nan 0.000 0.449 335 V N 3.594 123.546 119.914 0.062 0.000 2.055 335 V HA 0.036 4.156 4.120 0.001 0.000 0.248 335 V C 0.411 176.565 176.094 0.099 0.000 1.476 335 V CA 0.012 62.325 62.300 0.022 0.000 1.417 335 V CB -0.503 31.364 31.823 0.073 0.000 1.465 335 V HN 0.254 nan 8.190 nan 0.000 0.502 336 S N 2.987 118.719 115.700 0.053 0.000 2.632 336 S HA 0.573 5.044 4.470 0.001 0.000 0.267 336 S C 1.692 176.312 174.600 0.032 0.000 1.193 336 S CA 0.048 58.287 58.200 0.066 0.000 1.003 336 S CB 1.298 64.517 63.200 0.033 0.000 1.073 336 S HN 0.596 nan 8.310 nan 0.000 0.553 337 A N 0.077 122.907 122.820 0.018 0.000 1.908 337 A HA -0.042 4.278 4.320 0.001 0.000 0.218 337 A C 2.284 179.860 177.584 -0.012 0.000 1.181 337 A CA 1.785 53.814 52.037 -0.013 0.000 0.627 337 A CB -1.420 17.571 19.000 -0.016 0.000 0.818 337 A HN 1.101 nan 8.150 nan 0.000 0.445 338 V N -0.328 119.571 119.914 -0.025 0.000 2.427 338 V HA -0.157 3.963 4.120 0.001 0.000 0.248 338 V C 2.308 178.446 176.094 0.072 0.000 1.051 338 V CA 2.347 64.613 62.300 -0.056 0.000 1.048 338 V CB -0.327 31.409 31.823 -0.145 0.000 0.666 338 V HN 0.314 nan 8.190 nan 0.000 0.456 339 V N 0.137 120.090 119.914 0.064 0.000 2.358 339 V HA -0.196 3.924 4.120 0.001 0.000 0.246 339 V C 2.446 178.595 176.094 0.090 0.000 1.047 339 V CA 2.164 64.523 62.300 0.098 0.000 1.035 339 V CB -0.541 31.202 31.823 -0.133 0.000 0.658 339 V HN 0.498 nan 8.190 nan 0.000 0.452 340 L N -0.699 120.526 121.223 0.003 0.000 2.046 340 L HA -0.197 4.143 4.340 0.001 0.000 0.208 340 L C 2.490 179.370 176.870 0.017 0.000 1.077 340 L CA 1.382 56.192 54.840 -0.050 0.000 0.747 340 L CB -0.615 41.355 42.059 -0.149 0.000 0.896 340 L HN 0.339 nan 8.230 nan 0.000 0.432 341 L N -0.925 120.361 121.223 0.105 0.000 2.046 341 L HA -0.277 4.064 4.340 0.001 0.000 0.208 341 L C 2.509 179.548 176.870 0.282 0.000 1.077 341 L CA 1.725 56.691 54.840 0.209 0.000 0.747 341 L CB -0.729 41.484 42.059 0.256 0.000 0.896 341 L HN 0.198 nan 8.230 nan 0.000 0.432 342 Y N -0.299 120.160 120.300 0.266 0.000 2.181 342 Y HA -0.243 4.307 4.550 0.000 0.000 0.288 342 Y C 2.294 178.205 175.900 0.018 0.000 1.146 342 Y CA 1.995 60.233 58.100 0.231 0.000 1.164 342 Y CB -0.385 38.288 38.460 0.356 0.000 0.982 342 Y HN 0.229 nan 8.280 nan 0.000 0.515 343 M N -0.548 118.963 119.600 -0.149 0.000 2.175 343 M HA -0.133 4.347 4.480 0.001 0.000 0.264 343 M C 2.416 178.569 176.300 -0.245 0.000 1.063 343 M CA 1.619 56.754 55.300 -0.275 0.000 1.119 343 M CB -0.488 32.026 32.600 -0.143 0.000 1.377 343 M HN 0.362 nan 8.290 nan 0.000 0.415 344 A N -0.243 122.427 122.820 -0.250 0.000 2.015 344 A HA -0.100 4.220 4.320 0.001 0.000 0.219 344 A C 2.156 179.418 177.584 -0.537 0.000 1.163 344 A CA 1.846 53.654 52.037 -0.383 0.000 0.646 344 A CB -0.920 17.742 19.000 -0.563 0.000 0.806 344 A HN 0.430 nan 8.150 nan 0.000 0.448 345 T N 0.048 114.324 114.554 -0.465 0.000 2.857 345 T HA -0.138 4.212 4.350 0.001 0.000 0.266 345 T C 2.038 176.700 174.700 -0.063 0.000 1.048 345 T CA 1.644 63.600 62.100 -0.240 0.000 1.139 345 T CB -0.202 68.638 68.868 -0.047 0.000 0.874 345 T HN 0.635 nan 8.240 nan 0.000 0.455 346 Q N 0.279 119.965 119.800 -0.190 0.000 2.079 346 Q HA 0.028 4.368 4.340 0.001 0.000 0.200 346 Q C 2.317 178.244 176.000 -0.121 0.000 0.974 346 Q CA 1.140 56.847 55.803 -0.160 0.000 0.840 346 Q CB -0.347 28.208 28.738 -0.305 0.000 0.898 346 Q HN 0.510 nan 8.270 nan 0.000 0.430 347 I N 0.859 121.359 120.570 -0.117 0.000 2.226 347 I HA -0.271 3.900 4.170 0.001 0.000 0.245 347 I C 2.560 178.583 176.117 -0.157 0.000 1.100 347 I CA 1.325 62.578 61.300 -0.078 0.000 1.374 347 I CB -0.409 37.634 38.000 0.071 0.000 1.057 347 I HN 0.213 nan 8.210 nan 0.000 0.413 348 S N -0.652 114.975 115.700 -0.121 0.000 2.419 348 S HA -0.185 4.285 4.470 0.001 0.000 0.233 348 S C 2.103 176.561 174.600 -0.236 0.000 1.016 348 S CA 1.416 59.476 58.200 -0.233 0.000 0.974 348 S CB -0.493 62.731 63.200 0.040 0.000 0.786 348 S HN 0.418 nan 8.310 nan 0.000 0.492 349 S N 1.875 117.431 115.700 -0.240 0.000 2.355 349 S HA 0.089 4.559 4.470 0.001 0.000 0.222 349 S C 2.168 176.473 174.600 -0.492 0.000 1.031 349 S CA 1.076 58.980 58.200 -0.493 0.000 0.993 349 S CB -0.905 62.128 63.200 -0.278 0.000 0.859 349 S HN 0.773 nan 8.310 nan 0.000 0.453 350 A N 1.860 124.373 122.820 -0.513 0.000 1.902 350 A HA -0.036 4.284 4.320 0.001 0.000 0.217 350 A C 2.226 179.513 177.584 -0.495 0.000 1.181 350 A CA 1.679 53.298 52.037 -0.697 0.000 0.623 350 A CB -0.574 18.181 19.000 -0.409 0.000 0.818 350 A HN 0.545 nan 8.150 nan 0.000 0.443 351 M N -0.642 118.617 119.600 -0.569 0.000 2.229 351 M HA -0.081 4.400 4.480 0.001 0.000 0.264 351 M C 1.958 177.914 176.300 -0.573 0.000 1.063 351 M CA 1.529 56.340 55.300 -0.815 0.000 1.114 351 M CB -1.338 30.172 32.600 -1.817 0.000 1.387 351 M HN 0.710 nan 8.290 nan 0.000 0.420 352 E N -0.415 119.566 120.200 -0.366 0.000 2.110 352 E HA -0.250 4.100 4.350 0.001 0.000 0.193 352 E C 2.033 178.603 176.600 -0.050 0.000 0.988 352 E CA 1.196 57.543 56.400 -0.088 0.000 0.804 352 E CB -0.167 29.480 29.700 -0.087 0.000 0.745 352 E HN 0.508 nan 8.360 nan 0.000 0.458 353 Y N 0.388 120.539 120.300 -0.249 0.000 2.220 353 Y HA -0.155 4.396 4.550 0.000 0.000 0.291 353 Y C 1.883 177.730 175.900 -0.088 0.000 1.129 353 Y CA 1.041 59.043 58.100 -0.164 0.000 1.161 353 Y CB -0.177 38.108 38.460 -0.292 0.000 0.997 353 Y HN 0.081 nan 8.280 nan 0.000 0.522 354 L N 1.035 122.170 121.223 -0.146 0.000 2.093 354 L HA -0.159 4.182 4.340 0.001 0.000 0.208 354 L C 2.481 179.337 176.870 -0.024 0.000 1.085 354 L CA 1.977 56.754 54.840 -0.105 0.000 0.755 354 L CB -1.166 40.863 42.059 -0.050 0.000 0.904 354 L HN 0.427 nan 8.230 nan 0.000 0.435 355 E N -0.290 119.899 120.200 -0.019 0.000 2.051 355 E HA -0.288 4.062 4.350 0.001 0.000 0.192 355 E C 2.273 178.874 176.600 0.001 0.000 0.991 355 E CA 1.347 57.782 56.400 0.059 0.000 0.799 355 E CB -0.059 29.731 29.700 0.151 0.000 0.748 355 E HN 0.374 nan 8.360 nan 0.000 0.449 356 K N 0.745 121.117 120.400 -0.046 0.000 2.074 356 K HA -0.185 4.135 4.320 0.001 0.000 0.209 356 K C 1.458 177.998 176.600 -0.100 0.000 1.048 356 K CA 1.642 57.890 56.287 -0.065 0.000 0.926 356 K CB -0.006 32.449 32.500 -0.075 0.000 0.713 356 K HN 0.001 nan 8.250 nan 0.000 0.444 357 K N 0.795 121.102 120.400 -0.154 0.000 2.522 357 K HA 0.060 4.380 4.320 0.001 0.000 0.194 357 K C -0.204 176.323 176.600 -0.122 0.000 1.026 357 K CA 0.124 56.358 56.287 -0.089 0.000 1.119 357 K CB 0.011 32.526 32.500 0.025 0.000 0.856 357 K HN 0.266 nan 8.250 nan 0.000 0.513 358 N N 0.384 119.028 118.700 -0.094 0.000 2.714 358 N HA -0.210 4.530 4.740 0.001 0.000 0.250 358 N C -0.718 174.676 175.510 -0.194 0.000 1.117 358 N CA 1.118 54.091 53.050 -0.129 0.000 0.719 358 N CB -1.553 36.830 38.487 -0.174 0.000 1.081 358 N HN 0.152 nan 8.380 nan 0.000 0.557 359 F N 0.190 120.097 119.950 -0.072 0.000 2.399 359 F HA 0.571 5.098 4.527 0.000 0.000 0.328 359 F C 0.948 176.743 175.800 -0.009 0.000 1.084 359 F CA -0.695 57.271 58.000 -0.057 0.000 1.053 359 F CB 0.904 39.849 39.000 -0.092 0.000 1.209 359 F HN -0.197 nan 8.300 nan 0.000 0.502 360 I N 1.857 122.563 120.570 0.226 0.000 2.465 360 I HA 0.182 4.353 4.170 0.001 0.000 0.291 360 I C 0.775 176.995 176.117 0.172 0.000 1.014 360 I CA -0.414 61.002 61.300 0.193 0.000 1.093 360 I CB 1.426 39.528 38.000 0.169 0.000 1.267 360 I HN 0.607 nan 8.210 nan 0.000 0.431 361 H N 5.691 124.829 119.070 0.113 0.000 2.294 361 H HA 0.117 4.674 4.556 0.000 0.000 0.306 361 H C 0.920 176.293 175.328 0.075 0.000 1.065 361 H CA 2.096 58.180 56.048 0.061 0.000 1.343 361 H CB 0.476 30.263 29.762 0.042 0.000 1.396 361 H HN 0.598 nan 8.280 nan 0.000 0.506 362 R N -0.969 119.760 120.500 0.382 0.000 3.405 362 R HA -0.159 4.181 4.340 0.001 0.000 0.458 362 R C -0.574 175.954 176.300 0.381 0.000 0.589 362 R CA 1.245 57.545 56.100 0.334 0.000 1.480 362 R CB -1.327 29.005 30.300 0.054 0.000 2.107 362 R HN 0.375 nan 8.270 nan 0.000 0.379 363 D N 0.369 121.082 120.400 0.522 0.000 3.256 363 D HA 0.148 4.789 4.640 0.001 0.000 0.332 363 D C -1.331 175.044 176.300 0.125 0.000 1.327 363 D CA -0.367 53.825 54.000 0.320 0.000 0.735 363 D CB 0.363 41.316 40.800 0.255 0.000 1.280 363 D HN 0.044 nan 8.370 nan 0.000 0.572 364 L N 1.656 122.850 121.223 -0.048 0.000 2.361 364 L HA 0.731 5.071 4.340 0.001 0.000 0.278 364 L C -0.534 176.308 176.870 -0.046 0.000 1.113 364 L CA 0.271 54.943 54.840 -0.281 0.000 0.849 364 L CB 0.515 42.491 42.059 -0.139 0.000 1.155 364 L HN 0.274 nan 8.230 nan 0.000 0.452 365 A N 3.859 126.614 122.820 -0.109 0.000 2.586 365 A HA 0.671 4.991 4.320 0.001 0.000 0.291 365 A C 0.469 178.047 177.584 -0.010 0.000 1.062 365 A CA -0.152 51.833 52.037 -0.085 0.000 0.666 365 A CB 0.233 18.855 19.000 -0.629 0.000 1.281 365 A HN 1.031 nan 8.150 nan 0.000 0.421 366 A N 0.659 123.543 122.820 0.106 0.000 1.940 366 A HA -0.166 4.154 4.320 0.001 0.000 0.219 366 A C 1.936 179.579 177.584 0.099 0.000 1.176 366 A CA 2.124 54.228 52.037 0.111 0.000 0.631 366 A CB -0.666 18.437 19.000 0.172 0.000 0.814 366 A HN 1.123 nan 8.150 nan 0.000 0.446 367 R N -0.993 119.548 120.500 0.067 0.000 2.193 367 R HA -0.027 4.313 4.340 0.001 0.000 0.229 367 R C 0.564 176.998 176.300 0.223 0.000 1.110 367 R CA 1.487 57.666 56.100 0.131 0.000 0.988 367 R CB -0.463 29.875 30.300 0.063 0.000 0.871 367 R HN 0.306 nan 8.270 nan 0.000 0.458 368 N N 0.095 118.824 118.700 0.047 0.000 2.276 368 N HA 0.117 4.857 4.740 0.001 0.000 0.212 368 N C -0.898 174.475 175.510 -0.228 0.000 1.127 368 N CA -0.034 52.911 53.050 -0.175 0.000 0.834 368 N CB 0.403 38.776 38.487 -0.190 0.000 1.014 368 N HN 0.178 nan 8.380 nan 0.000 0.491 369 C N 0.446 119.749 119.300 0.005 0.000 2.529 369 C HA 0.575 5.035 4.460 0.001 0.000 0.329 369 C C -0.193 174.867 174.990 0.116 0.000 1.194 369 C CA -0.884 58.138 59.018 0.006 0.000 1.779 369 C CB 1.398 29.137 27.740 -0.002 0.000 2.322 369 C HN 0.098 nan 8.230 nan 0.000 0.500 370 L N 1.988 123.248 121.223 0.061 0.000 2.342 370 L HA 0.751 5.091 4.340 0.001 0.000 0.271 370 L C -0.396 176.453 176.870 -0.035 0.000 1.008 370 L CA -0.328 54.542 54.840 0.050 0.000 0.818 370 L CB 1.943 44.025 42.059 0.037 0.000 1.296 370 L HN 0.472 nan 8.230 nan 0.000 0.427 371 V N 2.149 122.021 119.914 -0.069 0.000 2.448 371 V HA 0.831 4.951 4.120 0.001 0.000 0.295 371 V C 0.477 176.542 176.094 -0.049 0.000 1.025 371 V CA -0.419 61.793 62.300 -0.146 0.000 0.859 371 V CB 1.216 32.778 31.823 -0.435 0.000 0.988 371 V HN 0.887 nan 8.190 nan 0.000 0.431 372 G N 2.826 111.618 108.800 -0.014 0.000 2.857 372 G HA2 0.555 4.516 3.960 0.001 0.000 0.217 372 G HA3 0.555 4.516 3.960 0.001 0.000 0.217 372 G C -0.604 174.413 174.900 0.195 0.000 1.357 372 G CA -0.412 44.724 45.100 0.059 0.000 1.033 372 G HN 0.586 nan 8.290 nan 0.000 0.571 373 E N 0.185 120.478 120.200 0.156 0.000 2.373 373 E HA 0.198 4.549 4.350 0.001 0.000 0.263 373 E C 0.319 176.953 176.600 0.057 0.000 1.073 373 E CA -0.034 56.475 56.400 0.182 0.000 0.894 373 E CB 0.267 30.038 29.700 0.120 0.000 1.008 373 E HN 0.428 nan 8.360 nan 0.000 0.420 374 N N 2.908 121.580 118.700 -0.047 0.000 2.735 374 N HA -0.277 4.463 4.740 0.001 0.000 0.248 374 N C -0.842 174.662 175.510 -0.010 0.000 1.083 374 N CA 1.297 54.279 53.050 -0.114 0.000 0.703 374 N CB -1.854 36.639 38.487 0.010 0.000 1.005 374 N HN 0.815 nan 8.380 nan 0.000 0.550 375 H N -2.678 116.439 119.070 0.078 0.000 2.899 375 H HA -0.163 4.393 4.556 0.000 0.000 0.282 375 H C 0.644 175.994 175.328 0.037 0.000 1.198 375 H CA 0.670 56.757 56.048 0.065 0.000 1.140 375 H CB -1.086 28.816 29.762 0.234 0.000 1.317 375 H HN 0.430 nan 8.280 nan 0.000 0.375 376 L N 1.450 122.733 121.223 0.099 0.000 2.410 376 L HA 0.306 4.647 4.340 0.001 0.000 0.273 376 L C 0.057 176.884 176.870 -0.072 0.000 1.152 376 L CA -0.026 54.824 54.840 0.016 0.000 0.855 376 L CB 0.486 42.562 42.059 0.028 0.000 1.129 376 L HN 0.043 nan 8.230 nan 0.000 0.463 377 V N 5.687 125.518 119.914 -0.138 0.000 2.656 377 V HA 0.483 4.603 4.120 0.001 0.000 0.307 377 V C -0.460 175.570 176.094 -0.106 0.000 1.051 377 V CA -0.838 61.384 62.300 -0.131 0.000 0.893 377 V CB 2.148 33.870 31.823 -0.168 0.000 0.999 377 V HN 0.719 nan 8.190 nan 0.000 0.426 378 K N 2.894 123.246 120.400 -0.080 0.000 2.427 378 K HA 0.670 4.990 4.320 0.001 0.000 0.252 378 K C -1.324 175.229 176.600 -0.079 0.000 0.931 378 K CA -0.800 55.444 56.287 -0.073 0.000 0.793 378 K CB 2.813 35.277 32.500 -0.059 0.000 1.211 378 K HN 0.399 nan 8.250 nan 0.000 0.426 379 V N 2.267 122.123 119.914 -0.098 0.000 2.583 379 V HA 0.478 4.599 4.120 0.001 0.000 0.287 379 V C 0.157 176.177 176.094 -0.124 0.000 1.051 379 V CA 0.007 62.241 62.300 -0.110 0.000 1.010 379 V CB 1.059 32.814 31.823 -0.115 0.000 0.988 379 V HN 0.988 nan 8.190 nan 0.000 0.478 380 A N 3.677 126.378 122.820 -0.198 0.000 2.507 380 A HA 0.859 5.180 4.320 0.001 0.000 0.284 380 A C -1.248 176.119 177.584 -0.360 0.000 1.281 380 A CA -0.484 51.352 52.037 -0.335 0.000 0.744 380 A CB 1.882 20.558 19.000 -0.540 0.000 1.332 380 A HN 0.684 nan 8.150 nan 0.000 0.454 381 D N -0.954 119.141 120.400 -0.509 0.000 2.319 381 D HA 0.406 5.046 4.640 0.001 0.000 0.237 381 D C -0.892 175.272 176.300 -0.227 0.000 1.353 381 D CA -0.239 53.544 54.000 -0.362 0.000 0.992 381 D CB 0.043 40.617 40.800 -0.377 0.000 1.368 381 D HN 0.286 nan 8.370 nan 0.000 0.564 382 F N 1.726 121.696 119.950 0.032 0.000 2.797 382 F HA 0.256 4.784 4.527 0.001 0.000 0.302 382 F C 1.936 177.742 175.800 0.009 0.000 1.130 382 F CA -0.175 57.852 58.000 0.044 0.000 1.387 382 F CB 0.540 39.642 39.000 0.171 0.000 1.107 382 F HN 0.590 nan 8.300 nan 0.000 0.577 383 G N 1.948 110.802 108.800 0.090 0.000 2.372 383 G HA2 -0.294 3.666 3.960 0.001 0.000 0.297 383 G HA3 -0.294 3.666 3.960 0.001 0.000 0.297 383 G C 0.570 175.446 174.900 -0.039 0.000 1.005 383 G CA 0.063 45.161 45.100 -0.004 0.000 1.173 383 G HN 0.513 nan 8.290 nan 0.000 0.511 384 L N 0.058 121.240 121.223 -0.068 0.000 2.552 384 L HA -0.013 4.327 4.340 0.001 0.000 0.227 384 L C 2.792 179.275 176.870 -0.644 0.000 1.146 384 L CA 0.729 55.447 54.840 -0.203 0.000 0.858 384 L CB -0.404 41.641 42.059 -0.024 0.000 0.969 384 L HN 0.421 nan 8.230 nan 0.000 0.451 385 S N 0.691 115.951 115.700 -0.733 0.000 2.422 385 S HA -0.308 4.162 4.470 0.001 0.000 0.248 385 S C 2.002 176.282 174.600 -0.533 0.000 1.069 385 S CA 1.876 59.588 58.200 -0.814 0.000 1.214 385 S CB -0.256 62.701 63.200 -0.404 0.000 1.122 385 S HN 0.471 nan 8.310 nan 0.000 0.432 386 R N 0.192 120.518 120.500 -0.290 0.000 2.300 386 R HA 0.270 4.610 4.340 0.001 0.000 0.199 386 R C 1.984 178.207 176.300 -0.129 0.000 0.920 386 R CA 0.052 56.053 56.100 -0.164 0.000 1.046 386 R CB -0.095 30.145 30.300 -0.099 0.000 0.984 386 R HN 0.387 nan 8.270 nan 0.000 0.493 387 L N 0.095 121.223 121.223 -0.159 0.000 2.049 387 L HA 0.031 4.372 4.340 0.001 0.000 0.203 387 L C 1.092 177.912 176.870 -0.084 0.000 1.074 387 L CA 0.564 55.343 54.840 -0.102 0.000 0.749 387 L CB -0.272 41.735 42.059 -0.087 0.000 0.907 387 L HN 0.127 nan 8.230 nan 0.000 0.439 388 M N 1.114 120.655 119.600 -0.098 0.000 2.248 388 M HA -0.064 4.417 4.480 0.001 0.000 0.343 388 M C 1.251 177.567 176.300 0.027 0.000 1.243 388 M CA 0.772 56.075 55.300 0.006 0.000 1.025 388 M CB 0.347 33.041 32.600 0.156 0.000 1.759 388 M HN 0.270 nan 8.290 nan 0.000 0.452 389 T N -0.987 113.590 114.554 0.039 0.000 3.023 389 T HA 0.260 4.611 4.350 0.001 0.000 0.253 389 T C 0.980 175.720 174.700 0.066 0.000 1.038 389 T CA 0.126 62.250 62.100 0.040 0.000 0.962 389 T CB 0.134 69.014 68.868 0.020 0.000 1.018 389 T HN 0.695 nan 8.240 nan 0.000 0.521 390 G N 0.868 109.722 108.800 0.090 0.000 2.485 390 G HA2 0.291 4.252 3.960 0.001 0.000 0.260 390 G HA3 0.291 4.252 3.960 0.001 0.000 0.260 390 G C 0.041 175.015 174.900 0.124 0.000 1.459 390 G CA -0.058 45.103 45.100 0.101 0.000 1.060 390 G HN 0.240 nan 8.290 nan 0.000 0.546 391 D N -1.786 118.690 120.400 0.128 0.000 2.368 391 D HA 0.111 4.751 4.640 0.001 0.000 0.218 391 D C 2.199 178.594 176.300 0.157 0.000 1.112 391 D CA 0.162 54.242 54.000 0.134 0.000 0.834 391 D CB -0.008 40.860 40.800 0.114 0.000 0.953 391 D HN 0.186 nan 8.370 nan 0.000 0.505 392 T N -0.458 114.193 114.554 0.163 0.000 2.674 392 T HA -0.125 4.225 4.350 0.001 0.000 0.265 392 T C 0.267 174.957 174.700 -0.017 0.000 1.039 392 T CA 1.198 63.354 62.100 0.093 0.000 1.150 392 T CB -0.154 68.714 68.868 0.001 0.000 0.864 392 T HN 0.125 nan 8.240 nan 0.000 0.427 393 Y N 1.705 122.070 120.300 0.108 0.000 2.330 393 Y HA 0.463 5.013 4.550 0.000 0.000 0.336 393 Y C 0.459 176.434 175.900 0.125 0.000 1.036 393 Y CA -1.122 57.045 58.100 0.112 0.000 1.125 393 Y CB 1.119 39.607 38.460 0.047 0.000 1.194 393 Y HN -0.010 nan 8.280 nan 0.000 0.469 394 T N -0.052 114.682 114.554 0.300 0.000 2.863 394 T HA 0.784 5.134 4.350 0.001 0.000 0.285 394 T C -0.001 174.870 174.700 0.285 0.000 1.009 394 T CA -1.133 61.111 62.100 0.241 0.000 0.989 394 T CB 1.597 70.578 68.868 0.188 0.000 1.004 394 T HN 0.831 nan 8.240 nan 0.000 0.455 395 A N 1.955 124.907 122.820 0.220 0.000 2.547 395 A HA 0.384 4.705 4.320 0.001 0.000 0.233 395 A C 0.298 178.074 177.584 0.320 0.000 1.067 395 A CA 0.146 52.321 52.037 0.230 0.000 0.763 395 A CB -0.234 18.849 19.000 0.138 0.000 1.007 395 A HN 1.151 nan 8.150 nan 0.000 0.506 396 H N 0.442 119.647 119.070 0.225 0.000 3.394 396 H HA 0.367 4.923 4.556 0.001 0.000 0.354 396 H C -0.221 175.231 175.328 0.207 0.000 1.495 396 H CA 0.270 56.434 56.048 0.193 0.000 1.652 396 H CB -0.012 29.861 29.762 0.186 0.000 2.204 396 H HN 2.145 nan 8.280 nan 0.000 0.494 397 A N 2.771 125.566 122.820 -0.041 0.000 2.519 397 A HA -0.039 4.281 4.320 0.001 0.000 0.297 397 A C 1.840 179.510 177.584 0.142 0.000 1.472 397 A CA 1.912 53.961 52.037 0.020 0.000 0.739 397 A CB -2.159 16.832 19.000 -0.015 0.000 1.096 397 A HN 2.269 nan 8.150 nan 0.000 0.414 398 G N -2.740 106.127 108.800 0.112 0.000 2.168 398 G HA2 0.202 4.163 3.960 0.001 0.000 0.263 398 G HA3 0.202 4.163 3.960 0.001 0.000 0.263 398 G C 0.741 175.703 174.900 0.104 0.000 0.977 398 G CA 1.491 46.646 45.100 0.093 0.000 0.659 398 G HN 2.736 nan 8.290 nan 0.000 0.533 399 A N -0.962 121.973 122.820 0.191 0.000 2.485 399 A HA 0.885 5.206 4.320 0.001 0.000 0.292 399 A C -0.275 177.390 177.584 0.135 0.000 1.147 399 A CA -0.555 51.538 52.037 0.093 0.000 0.750 399 A CB 1.392 20.439 19.000 0.079 0.000 1.331 399 A HN 0.299 nan 8.150 nan 0.000 0.419 400 K N 0.049 120.366 120.400 -0.138 0.000 2.316 400 K HA 0.691 5.011 4.320 0.001 0.000 0.251 400 K C -1.944 174.551 176.600 -0.174 0.000 0.934 400 K CA -0.179 56.136 56.287 0.047 0.000 0.802 400 K CB 1.865 34.412 32.500 0.077 0.000 1.171 400 K HN 0.497 nan 8.250 nan 0.000 0.426 401 F N 1.847 121.957 119.950 0.266 0.000 2.578 401 F HA 0.316 4.844 4.527 0.000 0.000 0.311 401 F C -2.176 173.717 175.800 0.156 0.000 1.094 401 F CA -2.512 55.637 58.000 0.248 0.000 0.923 401 F CB 1.824 40.913 39.000 0.149 0.000 1.230 401 F HN 0.292 nan 8.300 nan 0.000 0.450 402 P HA 0.130 nan 4.420 nan 0.000 0.256 402 P C 0.911 178.380 177.300 0.281 0.000 1.689 402 P CA -0.045 63.048 63.100 -0.011 0.000 1.124 402 P CB 0.205 31.689 31.700 -0.359 0.000 1.766 403 I N 2.570 123.279 120.570 0.232 0.000 2.181 403 I HA -0.265 3.906 4.170 0.001 0.000 0.247 403 I C 1.845 178.049 176.117 0.145 0.000 1.081 403 I CA 1.823 63.218 61.300 0.158 0.000 1.340 403 I CB -1.191 36.865 38.000 0.093 0.000 1.036 403 I HN 0.330 nan 8.210 nan 0.000 0.417 404 K N -1.219 119.303 120.400 0.203 0.000 2.555 404 K HA -0.120 4.201 4.320 0.001 0.000 0.193 404 K C 1.577 178.213 176.600 0.061 0.000 1.032 404 K CA 0.537 56.867 56.287 0.071 0.000 1.004 404 K CB 0.062 32.526 32.500 -0.061 0.000 0.804 404 K HN 0.457 nan 8.250 nan 0.000 0.496 405 W N 0.916 122.326 121.300 0.183 0.000 2.870 405 W HA 0.124 4.784 4.660 0.000 0.000 0.358 405 W C -0.176 176.503 176.519 0.267 0.000 1.043 405 W CA -0.181 57.319 57.345 0.258 0.000 1.692 405 W CB 0.716 30.281 29.460 0.175 0.000 1.100 405 W HN -0.214 nan 8.180 nan 0.000 0.557 406 T N 1.630 116.365 114.554 0.302 0.000 2.806 406 T HA 0.499 4.849 4.350 0.001 0.000 0.290 406 T C 0.436 174.898 174.700 -0.397 0.000 0.966 406 T CA -0.244 61.882 62.100 0.043 0.000 1.060 406 T CB 2.040 70.926 68.868 0.031 0.000 0.927 406 T HN -0.013 nan 8.240 nan 0.000 0.485 407 A N 5.105 127.547 122.820 -0.630 0.000 2.425 407 A HA 0.394 4.714 4.320 0.001 0.000 0.242 407 A C -1.183 175.842 177.584 -0.931 0.000 1.077 407 A CA -1.235 50.068 52.037 -1.224 0.000 0.781 407 A CB -0.159 18.412 19.000 -0.715 0.000 1.020 407 A HN 0.525 nan 8.150 nan 0.000 0.494 408 P HA -0.252 nan 4.420 nan 0.000 0.214 408 P C 1.423 178.455 177.300 -0.448 0.000 1.163 408 P CA 1.860 64.493 63.100 -0.778 0.000 0.889 408 P CB 0.012 30.765 31.700 -1.580 0.000 0.790 409 E N -0.342 119.561 120.200 -0.495 0.000 2.160 409 E HA -0.155 4.195 4.350 0.001 0.000 0.195 409 E C 1.628 178.097 176.600 -0.219 0.000 0.991 409 E CA 1.676 57.968 56.400 -0.180 0.000 0.810 409 E CB -1.190 28.392 29.700 -0.197 0.000 0.742 409 E HN 0.193 nan 8.360 nan 0.000 0.466 410 S N 0.989 116.419 115.700 -0.451 0.000 2.395 410 S HA 0.060 4.531 4.470 0.001 0.000 0.225 410 S C 2.110 176.405 174.600 -0.509 0.000 1.027 410 S CA 0.614 58.421 58.200 -0.655 0.000 0.965 410 S CB -0.142 62.444 63.200 -1.022 0.000 0.812 410 S HN 0.193 nan 8.310 nan 0.000 0.482 411 L N 0.851 121.823 121.223 -0.420 0.000 2.072 411 L HA -0.020 4.321 4.340 0.001 0.000 0.205 411 L C 2.716 179.339 176.870 -0.412 0.000 1.079 411 L CA 1.173 55.782 54.840 -0.384 0.000 0.752 411 L CB -0.533 41.374 42.059 -0.254 0.000 0.906 411 L HN 0.327 nan 8.230 nan 0.000 0.436 412 A N -0.842 121.714 122.820 -0.440 0.000 1.878 412 A HA -0.115 4.206 4.320 0.001 0.000 0.213 412 A C 1.513 178.679 177.584 -0.696 0.000 1.192 412 A CA 1.104 52.746 52.037 -0.658 0.000 0.619 412 A CB -0.465 18.067 19.000 -0.781 0.000 0.837 412 A HN 0.436 nan 8.150 nan 0.000 0.446 413 Y N -0.633 119.575 120.300 -0.154 0.000 2.531 413 Y HA 0.226 4.777 4.550 0.001 0.000 0.249 413 Y C 0.526 176.382 175.900 -0.074 0.000 1.168 413 Y CA -0.400 57.643 58.100 -0.095 0.000 1.226 413 Y CB 0.208 38.621 38.460 -0.077 0.000 1.177 413 Y HN 0.323 nan 8.280 nan 0.000 0.527 414 N N 0.994 119.673 118.700 -0.034 0.000 2.693 414 N HA -0.261 4.480 4.740 0.001 0.000 0.249 414 N C -0.063 175.552 175.510 0.175 0.000 1.119 414 N CA 0.938 54.023 53.050 0.060 0.000 0.717 414 N CB -0.831 37.731 38.487 0.125 0.000 1.071 414 N HN 0.478 nan 8.380 nan 0.000 0.555 415 K N 0.565 120.974 120.400 0.014 0.000 2.264 415 K HA 0.311 4.631 4.320 0.001 0.000 0.277 415 K C -0.885 175.654 176.600 -0.102 0.000 1.067 415 K CA -0.264 56.049 56.287 0.043 0.000 0.900 415 K CB 0.277 32.779 32.500 0.004 0.000 1.124 415 K HN -0.127 nan 8.250 nan 0.000 0.469 416 F N 2.307 122.281 119.950 0.041 0.000 2.458 416 F HA 0.336 4.863 4.527 0.000 0.000 0.336 416 F C 0.551 176.386 175.800 0.058 0.000 1.114 416 F CA -0.189 57.848 58.000 0.061 0.000 0.987 416 F CB 1.952 41.008 39.000 0.092 0.000 1.130 416 F HN 0.616 nan 8.300 nan 0.000 0.458 417 S N 3.250 119.068 115.700 0.198 0.000 2.776 417 S HA 0.441 4.911 4.470 0.001 0.000 0.292 417 S C 0.258 174.966 174.600 0.180 0.000 1.187 417 S CA -0.830 57.460 58.200 0.150 0.000 0.834 417 S CB 1.145 64.392 63.200 0.077 0.000 1.199 417 S HN 0.605 nan 8.310 nan 0.000 0.514 418 I N 0.617 121.283 120.570 0.160 0.000 2.756 418 I HA 0.034 4.204 4.170 0.001 0.000 0.262 418 I C 1.509 177.739 176.117 0.187 0.000 1.225 418 I CA 1.332 62.763 61.300 0.218 0.000 1.472 418 I CB -0.634 37.484 38.000 0.197 0.000 1.094 418 I HN 0.661 nan 8.210 nan 0.000 0.454 419 K N 0.919 121.384 120.400 0.107 0.000 2.167 419 K HA -0.041 4.280 4.320 0.001 0.000 0.203 419 K C 2.194 178.871 176.600 0.128 0.000 1.052 419 K CA 1.403 57.729 56.287 0.065 0.000 0.956 419 K CB -0.219 32.300 32.500 0.031 0.000 0.735 419 K HN 0.452 nan 8.250 nan 0.000 0.451 420 S N 0.135 115.911 115.700 0.127 0.000 2.461 420 S HA -0.055 4.415 4.470 0.001 0.000 0.228 420 S C 1.287 176.067 174.600 0.300 0.000 1.005 420 S CA 0.884 59.163 58.200 0.133 0.000 0.942 420 S CB -0.085 63.091 63.200 -0.040 0.000 0.776 420 S HN 0.123 nan 8.310 nan 0.000 0.514 421 D N 1.719 122.321 120.400 0.337 0.000 2.149 421 D HA 0.034 4.674 4.640 0.001 0.000 0.201 421 D C 2.045 178.668 176.300 0.538 0.000 0.972 421 D CA 0.700 54.972 54.000 0.453 0.000 0.835 421 D CB -0.361 40.739 40.800 0.499 0.000 0.966 421 D HN 0.307 nan 8.370 nan 0.000 0.476 422 V N 0.915 121.009 119.914 0.300 0.000 2.407 422 V HA -0.188 3.932 4.120 0.001 0.000 0.248 422 V C 2.149 178.419 176.094 0.294 0.000 1.055 422 V CA 1.159 63.472 62.300 0.022 0.000 1.049 422 V CB -0.417 31.209 31.823 -0.328 0.000 0.662 422 V HN 0.396 nan 8.190 nan 0.000 0.455 423 W N 1.323 122.734 121.300 0.185 0.000 2.355 423 W HA -0.206 4.454 4.660 0.000 0.000 0.309 423 W C 2.476 179.231 176.519 0.393 0.000 1.206 423 W CA 2.232 59.750 57.345 0.288 0.000 1.284 423 W CB -0.527 29.056 29.460 0.207 0.000 1.145 423 W HN 0.289 nan 8.180 nan 0.000 0.502 424 A N 0.228 123.475 122.820 0.713 0.000 1.978 424 A HA -0.251 4.070 4.320 0.001 0.000 0.220 424 A C 1.907 179.809 177.584 0.531 0.000 1.170 424 A CA 1.667 54.093 52.037 0.648 0.000 0.636 424 A CB -1.560 17.774 19.000 0.557 0.000 0.810 424 A HN 0.393 nan 8.150 nan 0.000 0.448 425 F N 1.200 121.366 119.950 0.360 0.000 2.171 425 F HA 0.008 4.536 4.527 0.001 0.000 0.300 425 F C 2.226 178.136 175.800 0.184 0.000 1.090 425 F CA 1.254 59.430 58.000 0.293 0.000 1.293 425 F CB -0.669 38.581 39.000 0.416 0.000 1.013 425 F HN 0.192 nan 8.300 nan 0.000 0.486 426 G N 0.095 108.932 108.800 0.061 0.000 2.440 426 G HA2 -0.228 3.733 3.960 0.001 0.000 0.218 426 G HA3 -0.228 3.733 3.960 0.001 0.000 0.218 426 G C 1.716 176.629 174.900 0.021 0.000 1.154 426 G CA 1.294 46.202 45.100 -0.321 0.000 0.767 426 G HN 0.337 nan 8.290 nan 0.000 0.552 427 V N 0.784 120.907 119.914 0.350 0.000 2.427 427 V HA -0.113 4.008 4.120 0.001 0.000 0.248 427 V C 2.650 178.878 176.094 0.224 0.000 1.051 427 V CA 1.480 63.937 62.300 0.261 0.000 1.048 427 V CB -0.480 31.319 31.823 -0.039 0.000 0.666 427 V HN 0.348 nan 8.190 nan 0.000 0.456 428 L N -0.026 121.316 121.223 0.197 0.000 2.042 428 L HA -0.140 4.200 4.340 0.001 0.000 0.210 428 L C 2.196 179.047 176.870 -0.030 0.000 1.076 428 L CA 1.852 56.777 54.840 0.142 0.000 0.749 428 L CB -0.673 41.422 42.059 0.060 0.000 0.893 428 L HN 0.210 nan 8.230 nan 0.000 0.432 429 L N -2.170 118.908 121.223 -0.242 0.000 2.079 429 L HA -0.258 4.082 4.340 0.001 0.000 0.210 429 L C 2.406 179.254 176.870 -0.036 0.000 1.081 429 L CA 1.706 56.409 54.840 -0.229 0.000 0.752 429 L CB -0.735 41.138 42.059 -0.309 0.000 0.896 429 L HN 0.483 nan 8.230 nan 0.000 0.433 430 W N 1.317 122.565 121.300 -0.086 0.000 2.381 430 W HA -0.172 4.488 4.660 0.000 0.000 0.301 430 W C 2.487 178.984 176.519 -0.036 0.000 1.205 430 W CA 1.549 58.881 57.345 -0.022 0.000 1.285 430 W CB 0.037 29.526 29.460 0.047 0.000 1.133 430 W HN 0.088 nan 8.180 nan 0.000 0.521 431 E N -0.027 120.332 120.200 0.264 0.000 2.085 431 E HA -0.261 4.089 4.350 0.001 0.000 0.194 431 E C 2.098 178.679 176.600 -0.031 0.000 0.994 431 E CA 1.812 58.320 56.400 0.180 0.000 0.801 431 E CB -0.521 29.355 29.700 0.292 0.000 0.743 431 E HN 0.376 nan 8.360 nan 0.000 0.453 432 I N 1.079 121.608 120.570 -0.070 0.000 2.202 432 I HA -0.224 3.946 4.170 0.001 0.000 0.242 432 I C 2.525 178.448 176.117 -0.322 0.000 1.091 432 I CA 0.905 62.108 61.300 -0.161 0.000 1.368 432 I CB -0.293 37.623 38.000 -0.141 0.000 1.058 432 I HN 0.058 nan 8.210 nan 0.000 0.410 433 A N 0.358 122.986 122.820 -0.320 0.000 2.067 433 A HA -0.161 4.160 4.320 0.001 0.000 0.219 433 A C 2.117 179.419 177.584 -0.469 0.000 1.158 433 A CA 1.970 53.774 52.037 -0.388 0.000 0.661 433 A CB -0.881 17.931 19.000 -0.314 0.000 0.801 433 A HN 0.539 nan 8.150 nan 0.000 0.452 434 T N -6.750 107.504 114.554 -0.499 0.000 3.145 434 T HA 0.257 4.607 4.350 0.001 0.000 0.255 434 T C 0.219 174.858 174.700 -0.101 0.000 1.039 434 T CA 0.029 61.888 62.100 -0.401 0.000 0.928 434 T CB -0.655 67.791 68.868 -0.705 0.000 1.029 434 T HN 0.482 nan 8.240 nan 0.000 0.554 435 Y N 1.083 121.295 120.300 -0.148 0.000 3.589 435 Y HA -0.105 4.445 4.550 0.001 0.000 0.218 435 Y C 1.401 177.277 175.900 -0.040 0.000 1.234 435 Y CA 0.892 58.942 58.100 -0.083 0.000 1.576 435 Y CB -1.977 36.429 38.460 -0.089 0.000 1.487 435 Y HN 0.754 nan 8.280 nan 0.000 0.616 436 G N -1.011 107.829 108.800 0.066 0.000 2.130 436 G HA2 -0.289 3.672 3.960 0.001 0.000 0.216 436 G HA3 -0.289 3.672 3.960 0.001 0.000 0.216 436 G C 0.231 175.218 174.900 0.146 0.000 0.999 436 G CA -0.052 45.122 45.100 0.123 0.000 0.686 436 G HN 0.389 nan 8.290 nan 0.000 0.515 437 M N 0.920 120.585 119.600 0.108 0.000 2.228 437 M HA 0.379 4.859 4.480 0.001 0.000 0.326 437 M C 0.933 177.445 176.300 0.352 0.000 1.122 437 M CA 0.060 55.468 55.300 0.181 0.000 1.161 437 M CB 0.826 33.486 32.600 0.100 0.000 1.437 437 M HN 0.137 nan 8.290 nan 0.000 0.465 438 S N 2.427 118.313 115.700 0.310 0.000 2.548 438 S HA 0.281 4.752 4.470 0.001 0.000 0.277 438 S C -2.231 172.470 174.600 0.168 0.000 1.315 438 S CA -1.099 57.260 58.200 0.265 0.000 1.050 438 S CB 0.232 63.553 63.200 0.201 0.000 0.918 438 S HN 0.348 nan 8.310 nan 0.000 0.497 439 P HA 0.095 nan 4.420 nan 0.000 0.269 439 P C -0.753 176.279 177.300 -0.446 0.000 1.215 439 P CA -0.155 62.540 63.100 -0.674 0.000 0.780 439 P CB -0.071 31.093 31.700 -0.894 0.000 0.898 440 Y N -0.504 119.438 120.300 -0.597 0.000 2.976 440 Y HA -0.186 4.364 4.550 0.000 0.000 0.204 440 Y C -1.392 174.424 175.900 -0.139 0.000 1.257 440 Y CA -0.485 57.431 58.100 -0.306 0.000 0.856 440 Y CB -2.121 36.202 38.460 -0.230 0.000 1.222 440 Y HN 0.372 nan 8.280 nan 0.000 0.442 441 P HA 0.071 nan 4.420 nan 0.000 0.261 441 P C 1.237 178.580 177.300 0.072 0.000 1.183 441 P CA 1.768 64.911 63.100 0.071 0.000 0.761 441 P CB 1.292 33.065 31.700 0.120 0.000 0.785 442 G N 3.349 112.188 108.800 0.065 0.000 2.363 442 G HA2 -0.289 3.671 3.960 0.001 0.000 0.238 442 G HA3 -0.289 3.671 3.960 0.001 0.000 0.238 442 G C 0.100 175.019 174.900 0.032 0.000 1.062 442 G CA -0.037 45.091 45.100 0.047 0.000 0.629 442 G HN 0.498 nan 8.290 nan 0.000 0.514 443 I N 3.931 124.522 120.570 0.036 0.000 2.598 443 I HA 0.263 4.434 4.170 0.001 0.000 0.284 443 I C 0.696 176.812 176.117 -0.001 0.000 1.140 443 I CA -0.709 60.593 61.300 0.003 0.000 1.420 443 I CB 0.567 38.568 38.000 0.002 0.000 1.387 443 I HN 0.381 nan 8.210 nan 0.000 0.553 444 D N 6.265 126.656 120.400 -0.014 0.000 2.341 444 D HA 0.037 4.678 4.640 0.001 0.000 0.245 444 D C 0.987 177.275 176.300 -0.020 0.000 1.106 444 D CA -0.499 53.498 54.000 -0.005 0.000 0.905 444 D CB 1.168 41.967 40.800 -0.003 0.000 1.202 444 D HN 0.208 nan 8.370 nan 0.000 0.426 445 L N 2.409 123.631 121.223 -0.002 0.000 2.051 445 L HA -0.269 4.071 4.340 0.001 0.000 0.214 445 L C 2.684 179.543 176.870 -0.017 0.000 1.076 445 L CA 2.269 57.105 54.840 -0.008 0.000 0.758 445 L CB -1.405 40.672 42.059 0.031 0.000 0.890 445 L HN 0.639 nan 8.230 nan 0.000 0.433 446 S N -1.575 114.120 115.700 -0.008 0.000 2.500 446 S HA -0.185 4.285 4.470 0.001 0.000 0.239 446 S C 1.592 176.184 174.600 -0.014 0.000 0.989 446 S CA 0.898 59.092 58.200 -0.011 0.000 0.951 446 S CB -0.378 62.817 63.200 -0.008 0.000 0.759 446 S HN 0.641 nan 8.310 nan 0.000 0.523 447 Q N -0.098 119.684 119.800 -0.029 0.000 2.217 447 Q HA 0.291 4.631 4.340 0.001 0.000 0.217 447 Q C 1.573 177.539 176.000 -0.057 0.000 0.844 447 Q CA -0.010 55.772 55.803 -0.036 0.000 0.957 447 Q CB 0.283 28.988 28.738 -0.054 0.000 1.127 447 Q HN 0.408 nan 8.270 nan 0.000 0.503 448 V N 0.528 120.389 119.914 -0.088 0.000 2.255 448 V HA -0.318 3.803 4.120 0.001 0.000 0.247 448 V C 1.897 177.938 176.094 -0.088 0.000 1.051 448 V CA 2.139 64.329 62.300 -0.183 0.000 1.018 448 V CB -0.614 31.034 31.823 -0.291 0.000 0.641 448 V HN 0.405 nan 8.190 nan 0.000 0.445 449 Y N 1.177 121.410 120.300 -0.112 0.000 2.030 449 Y HA -0.276 4.275 4.550 0.000 0.000 0.274 449 Y C 2.752 178.674 175.900 0.036 0.000 1.153 449 Y CA 2.254 60.335 58.100 -0.031 0.000 1.115 449 Y CB -0.298 38.137 38.460 -0.042 0.000 0.969 449 Y HN 0.240 nan 8.280 nan 0.000 0.488 450 E N 0.361 120.664 120.200 0.171 0.000 2.086 450 E HA -0.275 4.075 4.350 0.001 0.000 0.200 450 E C 2.320 178.889 176.600 -0.052 0.000 1.012 450 E CA 1.897 58.331 56.400 0.057 0.000 0.812 450 E CB -0.708 29.021 29.700 0.049 0.000 0.743 450 E HN 0.566 nan 8.360 nan 0.000 0.453 451 L N 0.329 121.525 121.223 -0.045 0.000 2.017 451 L HA -0.181 4.159 4.340 0.001 0.000 0.208 451 L C 2.665 179.561 176.870 0.043 0.000 1.073 451 L CA 0.829 55.655 54.840 -0.022 0.000 0.745 451 L CB -0.418 41.609 42.059 -0.053 0.000 0.894 451 L HN 0.108 nan 8.230 nan 0.000 0.432 452 L N -0.485 120.751 121.223 0.022 0.000 2.131 452 L HA -0.234 4.107 4.340 0.001 0.000 0.210 452 L C 2.566 179.454 176.870 0.030 0.000 1.092 452 L CA 1.289 56.204 54.840 0.125 0.000 0.759 452 L CB -0.475 41.682 42.059 0.164 0.000 0.903 452 L HN 0.363 nan 8.230 nan 0.000 0.435 453 E N 0.258 120.303 120.200 -0.259 0.000 2.107 453 E HA -0.176 4.174 4.350 0.001 0.000 0.191 453 E C 1.624 177.956 176.600 -0.447 0.000 0.982 453 E CA 0.676 56.617 56.400 -0.765 0.000 0.809 453 E CB 0.291 29.609 29.700 -0.636 0.000 0.756 453 E HN 0.184 nan 8.360 nan 0.000 0.459 454 K N 0.871 121.147 120.400 -0.207 0.000 2.551 454 K HA -0.061 4.259 4.320 0.001 0.000 0.192 454 K C -0.276 176.290 176.600 -0.056 0.000 1.027 454 K CA 0.563 56.780 56.287 -0.118 0.000 1.059 454 K CB 0.086 32.552 32.500 -0.058 0.000 0.831 454 K HN 0.227 nan 8.250 nan 0.000 0.508 455 D N -0.878 119.488 120.400 -0.058 0.000 3.091 455 D HA -0.241 4.399 4.640 0.001 0.000 0.216 455 D C -0.359 175.994 176.300 0.088 0.000 1.129 455 D CA 0.621 54.629 54.000 0.014 0.000 0.913 455 D CB -1.710 39.084 40.800 -0.011 0.000 1.101 455 D HN 0.314 nan 8.370 nan 0.000 0.426 456 Y N 1.583 121.881 120.300 -0.004 0.000 2.309 456 Y HA 0.431 4.981 4.550 0.001 0.000 0.327 456 Y C 0.502 176.422 175.900 0.034 0.000 1.172 456 Y CA 0.248 58.356 58.100 0.014 0.000 1.280 456 Y CB 0.608 39.064 38.460 -0.006 0.000 1.234 456 Y HN -0.145 nan 8.280 nan 0.000 0.512 457 R N 5.320 125.338 120.500 -0.803 0.000 2.739 457 R HA 0.336 4.677 4.340 0.001 0.000 0.271 457 R C -1.020 174.798 176.300 -0.804 0.000 1.010 457 R CA -1.126 54.603 56.100 -0.618 0.000 0.897 457 R CB 1.811 31.991 30.300 -0.200 0.000 1.236 457 R HN 0.841 nan 8.270 nan 0.000 0.466 458 M N 2.232 121.404 119.600 -0.713 0.000 2.249 458 M HA 0.027 4.507 4.480 0.001 0.000 0.340 458 M C 1.117 177.433 176.300 0.026 0.000 1.166 458 M CA 0.638 55.630 55.300 -0.513 0.000 1.115 458 M CB 0.248 32.254 32.600 -0.990 0.000 1.606 458 M HN 0.430 nan 8.290 nan 0.000 0.448 459 E N 3.522 123.768 120.200 0.077 0.000 2.392 459 E HA 0.126 4.476 4.350 0.001 0.000 0.259 459 E C -0.345 176.289 176.600 0.056 0.000 1.108 459 E CA -0.727 55.735 56.400 0.104 0.000 0.916 459 E CB 0.715 30.449 29.700 0.057 0.000 0.989 459 E HN 0.588 nan 8.360 nan 0.000 0.432 460 R N 2.337 122.514 120.500 -0.537 0.000 2.446 460 R HA 0.109 4.450 4.340 0.001 0.000 0.314 460 R C -2.063 174.049 176.300 -0.312 0.000 1.003 460 R CA -1.194 54.367 56.100 -0.899 0.000 1.018 460 R CB -0.022 29.490 30.300 -1.314 0.000 0.945 460 R HN 0.387 nan 8.270 nan 0.000 0.419 461 P HA -0.102 nan 4.420 nan 0.000 0.267 461 P C -0.921 176.261 177.300 -0.197 0.000 1.200 461 P CA 0.036 62.985 63.100 -0.252 0.000 0.772 461 P CB 0.510 31.925 31.700 -0.475 0.000 0.855 462 E N 1.647 121.759 120.200 -0.147 0.000 2.465 462 E HA 0.158 4.508 4.350 0.001 0.000 0.260 462 E C 1.055 177.599 176.600 -0.093 0.000 0.980 462 E CA 0.770 57.109 56.400 -0.101 0.000 0.927 462 E CB -0.538 29.122 29.700 -0.066 0.000 0.934 462 E HN 0.748 nan 8.360 nan 0.000 0.459 463 G N 3.300 112.053 108.800 -0.077 0.000 2.179 463 G HA2 -0.325 3.635 3.960 0.001 0.000 0.260 463 G HA3 -0.325 3.635 3.960 0.001 0.000 0.260 463 G C 0.237 175.093 174.900 -0.073 0.000 0.977 463 G CA 0.112 45.177 45.100 -0.059 0.000 0.641 463 G HN 0.724 nan 8.290 nan 0.000 0.533 464 C N 3.970 123.209 119.300 -0.103 0.000 2.464 464 C HA 0.609 5.069 4.460 0.001 0.000 0.370 464 C C -0.814 174.144 174.990 -0.053 0.000 1.267 464 C CA -2.002 56.962 59.018 -0.091 0.000 1.781 464 C CB -0.005 27.664 27.740 -0.118 0.000 2.431 464 C HN 0.475 nan 8.230 nan 0.000 0.556 465 P HA 0.003 nan 4.420 nan 0.000 0.265 465 P C 0.506 177.813 177.300 0.012 0.000 1.187 465 P CA 0.703 63.797 63.100 -0.012 0.000 0.766 465 P CB 0.631 32.328 31.700 -0.005 0.000 0.820 466 E N 2.723 122.929 120.200 0.011 0.000 2.070 466 E HA -0.220 4.130 4.350 0.001 0.000 0.197 466 E C 1.781 178.403 176.600 0.036 0.000 1.004 466 E CA 1.660 58.086 56.400 0.043 0.000 0.805 466 E CB -0.303 29.410 29.700 0.021 0.000 0.744 466 E HN 0.307 nan 8.360 nan 0.000 0.451 467 K N -0.170 120.223 120.400 -0.012 0.000 2.063 467 K HA -0.106 4.215 4.320 0.001 0.000 0.208 467 K C 2.146 178.690 176.600 -0.093 0.000 1.048 467 K CA 1.236 57.487 56.287 -0.060 0.000 0.928 467 K CB -0.590 31.865 32.500 -0.075 0.000 0.713 467 K HN 0.130 nan 8.250 nan 0.000 0.442 468 V N 0.399 120.283 119.914 -0.050 0.000 2.427 468 V HA -0.229 3.891 4.120 0.001 0.000 0.248 468 V C 2.161 178.238 176.094 -0.030 0.000 1.051 468 V CA 1.469 63.742 62.300 -0.046 0.000 1.048 468 V CB -0.596 31.257 31.823 0.050 0.000 0.666 468 V HN 0.209 nan 8.190 nan 0.000 0.456 469 Y N 1.432 121.664 120.300 -0.114 0.000 2.242 469 Y HA -0.164 4.386 4.550 0.001 0.000 0.291 469 Y C 2.442 178.244 175.900 -0.163 0.000 1.137 469 Y CA 1.640 59.665 58.100 -0.125 0.000 1.181 469 Y CB -0.208 38.211 38.460 -0.069 0.000 0.989 469 Y HN 0.404 nan 8.280 nan 0.000 0.527 470 E N -0.558 119.540 120.200 -0.170 0.000 2.110 470 E HA -0.220 4.130 4.350 0.001 0.000 0.193 470 E C 1.981 178.397 176.600 -0.306 0.000 0.988 470 E CA 1.216 57.471 56.400 -0.242 0.000 0.804 470 E CB -0.308 29.312 29.700 -0.133 0.000 0.745 470 E HN 0.324 nan 8.360 nan 0.000 0.458 471 L N 0.451 121.506 121.223 -0.280 0.000 2.093 471 L HA -0.111 4.229 4.340 0.001 0.000 0.208 471 L C 2.228 178.860 176.870 -0.397 0.000 1.085 471 L CA 1.508 56.180 54.840 -0.280 0.000 0.755 471 L CB -0.283 41.624 42.059 -0.253 0.000 0.904 471 L HN 0.187 nan 8.230 nan 0.000 0.435 472 M N -1.610 117.659 119.600 -0.551 0.000 2.080 472 M HA -0.224 4.257 4.480 0.001 0.000 0.260 472 M C 2.239 177.749 176.300 -1.316 0.000 1.068 472 M CA 1.494 56.180 55.300 -1.023 0.000 1.109 472 M CB -0.186 31.813 32.600 -1.002 0.000 1.342 472 M HN 0.108 nan 8.290 nan 0.000 0.405 473 R N -0.162 119.806 120.500 -0.886 0.000 2.115 473 R HA -0.015 4.325 4.340 0.001 0.000 0.230 473 R C 2.058 178.158 176.300 -0.333 0.000 1.111 473 R CA 1.454 57.245 56.100 -0.516 0.000 0.976 473 R CB -1.113 28.933 30.300 -0.424 0.000 0.870 473 R HN 0.433 nan 8.270 nan 0.000 0.445 474 A N -0.048 122.569 122.820 -0.337 0.000 1.968 474 A HA -0.120 4.200 4.320 0.001 0.000 0.217 474 A C 2.391 179.859 177.584 -0.193 0.000 1.169 474 A CA 1.204 53.118 52.037 -0.204 0.000 0.638 474 A CB -0.563 18.328 19.000 -0.181 0.000 0.812 474 A HN 0.371 nan 8.150 nan 0.000 0.446 475 C N -2.348 116.746 119.300 -0.343 0.000 2.448 475 C HA -0.024 4.436 4.460 0.001 0.000 0.280 475 C C 1.287 176.147 174.990 -0.217 0.000 1.398 475 C CA -0.371 58.476 59.018 -0.284 0.000 1.774 475 C CB -1.382 26.125 27.740 -0.388 0.000 1.888 475 C HN 0.812 nan 8.230 nan 0.000 0.519 476 W N 1.132 122.167 121.300 -0.442 0.000 3.269 476 W HA 0.307 4.968 4.660 0.001 0.000 0.413 476 W C 0.433 176.877 176.519 -0.127 0.000 1.057 476 W CA -0.627 56.230 57.345 -0.814 0.000 1.953 476 W CB -1.104 27.779 29.460 -0.962 0.000 1.053 476 W HN 0.377 nan 8.180 nan 0.000 0.753 477 Q N 0.174 120.122 119.800 0.246 0.000 2.337 477 Q HA -0.091 4.249 4.340 0.001 0.000 0.270 477 Q C 1.482 177.758 176.000 0.459 0.000 1.002 477 Q CA 0.039 56.014 55.803 0.288 0.000 0.888 477 Q CB 1.151 29.988 28.738 0.164 0.000 1.222 477 Q HN 0.349 nan 8.270 nan 0.000 0.400 478 W N 3.729 125.175 121.300 0.243 0.000 2.338 478 W HA -0.184 4.477 4.660 0.001 0.000 0.304 478 W C 0.234 176.821 176.519 0.112 0.000 1.212 478 W CA 1.056 58.507 57.345 0.176 0.000 1.264 478 W CB 0.290 29.795 29.460 0.076 0.000 1.142 478 W HN 0.576 nan 8.180 nan 0.000 0.512 479 N N 1.301 120.140 118.700 0.231 0.000 2.408 479 N HA 0.073 4.813 4.740 0.001 0.000 0.257 479 N C -1.311 174.233 175.510 0.057 0.000 1.064 479 N CA -1.807 51.303 53.050 0.101 0.000 0.952 479 N CB 1.260 39.832 38.487 0.141 0.000 1.093 479 N HN -0.124 nan 8.380 nan 0.000 0.490 480 P HA -0.196 nan 4.420 nan 0.000 0.215 480 P C 1.005 178.315 177.300 0.017 0.000 1.153 480 P CA 1.360 64.466 63.100 0.011 0.000 0.853 480 P CB 0.015 31.695 31.700 -0.033 0.000 0.788 481 S N -0.738 114.967 115.700 0.009 0.000 2.465 481 S HA -0.152 4.319 4.470 0.001 0.000 0.241 481 S C 1.503 176.111 174.600 0.012 0.000 1.000 481 S CA 1.283 59.487 58.200 0.007 0.000 0.964 481 S CB -1.095 62.108 63.200 0.006 0.000 0.763 481 S HN 0.114 nan 8.310 nan 0.000 0.512 482 D N 1.106 121.524 120.400 0.030 0.000 2.339 482 D HA 0.139 4.779 4.640 0.001 0.000 0.217 482 D C 0.386 176.695 176.300 0.015 0.000 1.050 482 D CA 0.152 54.169 54.000 0.029 0.000 0.856 482 D CB 0.163 40.996 40.800 0.055 0.000 0.922 482 D HN 0.513 nan 8.370 nan 0.000 0.518 483 R N 1.879 122.387 120.500 0.012 0.000 2.410 483 R HA 0.255 4.595 4.340 0.001 0.000 0.288 483 R C -2.140 174.121 176.300 -0.065 0.000 1.051 483 R CA -1.361 54.728 56.100 -0.018 0.000 1.021 483 R CB 0.635 30.940 30.300 0.008 0.000 1.032 483 R HN -0.005 nan 8.270 nan 0.000 0.481 484 P HA -0.040 nan 4.420 nan 0.000 0.271 484 P C -0.569 176.630 177.300 -0.169 0.000 1.233 484 P CA -0.228 62.806 63.100 -0.110 0.000 0.789 484 P CB 0.809 32.442 31.700 -0.112 0.000 0.951 485 S N 0.049 115.674 115.700 -0.126 0.000 2.652 485 S HA 0.280 4.750 4.470 0.001 0.000 0.270 485 S C 1.042 175.549 174.600 -0.154 0.000 1.243 485 S CA -0.499 57.619 58.200 -0.135 0.000 0.999 485 S CB 0.143 63.327 63.200 -0.028 0.000 0.973 485 S HN 0.315 nan 8.310 nan 0.000 0.544 486 F N 0.610 120.538 119.950 -0.036 0.000 2.269 486 F HA 0.008 4.535 4.527 0.000 0.000 0.301 486 F C 2.709 178.503 175.800 -0.008 0.000 1.082 486 F CA 1.030 58.984 58.000 -0.076 0.000 1.360 486 F CB -0.501 38.428 39.000 -0.119 0.000 1.041 486 F HN 0.789 nan 8.300 nan 0.000 0.512 487 A N 0.314 123.236 122.820 0.170 0.000 1.902 487 A HA -0.208 4.112 4.320 0.001 0.000 0.217 487 A C 2.048 179.710 177.584 0.131 0.000 1.181 487 A CA 1.857 53.980 52.037 0.144 0.000 0.623 487 A CB -0.621 18.437 19.000 0.096 0.000 0.818 487 A HN 0.441 nan 8.150 nan 0.000 0.443 488 E N -0.234 120.008 120.200 0.069 0.000 2.107 488 E HA -0.083 4.267 4.350 0.001 0.000 0.191 488 E C 1.888 178.511 176.600 0.038 0.000 0.982 488 E CA 1.048 57.468 56.400 0.033 0.000 0.809 488 E CB -0.298 29.394 29.700 -0.012 0.000 0.756 488 E HN 0.688 nan 8.360 nan 0.000 0.459 489 I N 0.866 121.469 120.570 0.055 0.000 2.179 489 I HA -0.284 3.887 4.170 0.001 0.000 0.242 489 I C 2.643 178.914 176.117 0.255 0.000 1.088 489 I CA 1.482 62.843 61.300 0.102 0.000 1.357 489 I CB -0.354 37.703 38.000 0.094 0.000 1.051 489 I HN 0.153 nan 8.210 nan 0.000 0.409 490 H N 0.884 120.071 119.070 0.194 0.000 2.321 490 H HA -0.223 4.333 4.556 0.001 0.000 0.300 490 H C 2.271 177.713 175.328 0.190 0.000 1.087 490 H CA 2.041 58.225 56.048 0.228 0.000 1.319 490 H CB -0.101 29.739 29.762 0.131 0.000 1.379 490 H HN 0.226 nan 8.280 nan 0.000 0.501 491 Q N -0.334 119.516 119.800 0.085 0.000 2.152 491 Q HA -0.180 4.160 4.340 0.001 0.000 0.206 491 Q C 2.337 178.316 176.000 -0.035 0.000 0.985 491 Q CA 1.800 57.606 55.803 0.005 0.000 0.863 491 Q CB -0.297 28.471 28.738 0.050 0.000 0.904 491 Q HN 0.625 nan 8.270 nan 0.000 0.422 492 A N -0.459 122.337 122.820 -0.040 0.000 1.873 492 A HA -0.161 4.159 4.320 0.001 0.000 0.215 492 A C 1.735 179.241 177.584 -0.131 0.000 1.186 492 A CA 1.245 53.210 52.037 -0.120 0.000 0.616 492 A CB -0.850 18.021 19.000 -0.215 0.000 0.823 492 A HN 0.459 nan 8.150 nan 0.000 0.442 493 F N 0.413 120.347 119.950 -0.028 0.000 2.171 493 F HA -0.120 4.407 4.527 0.000 0.000 0.300 493 F C 2.426 178.226 175.800 -0.001 0.000 1.090 493 F CA 1.682 59.687 58.000 0.008 0.000 1.293 493 F CB -0.429 38.591 39.000 0.034 0.000 1.013 493 F HN 0.334 nan 8.300 nan 0.000 0.486 494 E N -0.455 119.771 120.200 0.043 0.000 2.038 494 E HA -0.207 4.144 4.350 0.001 0.000 0.195 494 E C 2.152 178.814 176.600 0.102 0.000 1.000 494 E CA 2.046 58.458 56.400 0.020 0.000 0.803 494 E CB -0.473 29.170 29.700 -0.095 0.000 0.750 494 E HN 0.303 nan 8.360 nan 0.000 0.448 495 T N 1.482 116.065 114.554 0.047 0.000 2.624 495 T HA -0.254 4.096 4.350 0.001 0.000 0.268 495 T C 1.948 176.690 174.700 0.069 0.000 1.041 495 T CA 1.675 63.800 62.100 0.043 0.000 1.159 495 T CB -0.235 68.633 68.868 0.002 0.000 0.863 495 T HN 0.139 nan 8.240 nan 0.000 0.434 496 M N -0.038 119.606 119.600 0.072 0.000 2.126 496 M HA -0.052 4.429 4.480 0.001 0.000 0.259 496 M C 2.156 178.541 176.300 0.143 0.000 1.073 496 M CA 1.874 57.223 55.300 0.082 0.000 1.103 496 M CB -0.749 31.894 32.600 0.072 0.000 1.284 496 M HN 0.200 nan 8.290 nan 0.000 0.420 497 F N 1.502 121.513 119.950 0.103 0.000 2.106 497 F HA -0.273 4.255 4.527 0.001 0.000 0.299 497 F C 1.707 177.537 175.800 0.051 0.000 1.082 497 F CA 1.435 59.494 58.000 0.098 0.000 1.244 497 F CB -0.216 38.864 39.000 0.133 0.000 0.997 497 F HN 0.183 nan 8.300 nan 0.000 0.486 498 Q N 0.000 119.965 119.800 0.275 0.000 2.315 498 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 498 Q CA 0.000 55.898 55.803 0.159 0.000 1.022 498 Q CB 0.000 28.831 28.738 0.155 0.000 1.108 498 Q HN 0.000 nan 8.270 nan 0.000 0.481