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 2i47_1_C DATA FIRST_RESID 221 DATA SEQUENCE MKNTcKLLVV ADHRFYRYMG RGEESTTTNY LIELIDRVDD IYRNTAWDNA DATA SEQUENCE GFKGYGIQIE QIRILKSPQE VKPGEKHYNM AKSYPNEEKD AWDVKMLLEQ DATA SEQUENCE FSFDIAEEAS KVcLAHLFTY QDFDMGTLGL AYVGSPRANS HGGVcPKAYY DATA SEQUENCE SPVGKKNIYL NSGLTSTKNY GKTILTKEAD LVTTHELGHN FGAEHDPDGL DATA SEQUENCE AEcAPNEDQG GKYVMYPIAV SGDHENNKMF SQcSKQSIYK TIESKAQEcF DATA SEQUENCE QERS 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 221 M HA 0.000 nan 4.480 nan 0.000 0.227 221 M C 0.000 176.300 176.300 0.000 0.000 1.140 221 M CA 0.000 55.294 55.300 -0.010 0.000 0.988 221 M CB 0.000 32.609 32.600 0.015 0.000 1.302 222 K N 2.863 123.291 120.400 0.046 0.000 2.142 222 K HA 0.215 4.535 4.320 -0.000 0.000 0.250 222 K C -0.247 176.474 176.600 0.200 0.000 1.148 222 K CA 0.119 56.476 56.287 0.117 0.000 1.040 222 K CB -0.497 32.087 32.500 0.139 0.000 1.569 222 K HN 0.394 nan 8.250 nan 0.000 0.361 223 N N -0.559 118.196 118.700 0.091 0.000 2.240 223 N HA 0.008 4.748 4.740 -0.000 0.000 0.240 223 N C -0.888 174.697 175.510 0.125 0.000 1.277 223 N CA -0.490 52.582 53.050 0.038 0.000 0.873 223 N CB 0.950 38.991 38.487 -0.744 0.000 1.222 223 N HN -0.049 nan 8.380 nan 0.000 0.507 224 T N 0.487 115.052 114.554 0.019 0.000 2.840 224 T HA 0.266 4.616 4.350 -0.000 0.000 0.287 224 T C -0.953 173.482 174.700 -0.442 0.000 0.991 224 T CA -0.610 61.388 62.100 -0.169 0.000 0.964 224 T CB 1.301 70.118 68.868 -0.085 0.000 0.954 224 T HN 0.312 nan 8.240 nan 0.000 0.438 225 c N 6.212 124.400 118.600 -0.686 0.000 2.442 225 c HA 0.366 4.936 4.570 -0.000 0.000 0.362 225 c C 0.406 174.338 174.090 -0.264 0.000 1.242 225 c CA -0.896 55.019 56.329 -0.691 0.000 1.741 225 c CB -1.276 40.805 42.510 -0.716 0.000 2.378 225 c HN 0.616 nan 8.230 nan 0.000 0.549 226 K N 5.999 126.295 120.400 -0.173 0.000 2.350 226 K HA 0.380 4.700 4.320 -0.000 0.000 0.279 226 K C -0.307 176.264 176.600 -0.047 0.000 1.027 226 K CA 0.196 56.434 56.287 -0.082 0.000 0.969 226 K CB 0.745 33.213 32.500 -0.054 0.000 0.954 226 K HN 0.724 nan 8.250 nan 0.000 0.474 227 L N 3.286 124.501 121.223 -0.014 0.000 2.317 227 L HA 0.369 4.709 4.340 -0.000 0.000 0.281 227 L C -0.145 176.755 176.870 0.049 0.000 1.024 227 L CA -1.343 53.515 54.840 0.029 0.000 0.810 227 L CB 1.241 43.329 42.059 0.049 0.000 1.240 227 L HN 0.318 nan 8.230 nan 0.000 0.427 228 L N 4.310 125.576 121.223 0.072 0.000 2.260 228 L HA 0.433 4.772 4.340 -0.000 0.000 0.289 228 L C -0.607 176.367 176.870 0.173 0.000 1.057 228 L CA 0.046 54.944 54.840 0.098 0.000 0.811 228 L CB 1.275 43.378 42.059 0.073 0.000 1.184 228 L HN 0.264 nan 8.230 nan 0.000 0.429 229 V N 6.223 126.242 119.914 0.174 0.000 2.398 229 V HA 0.521 4.641 4.120 -0.000 0.000 0.286 229 V C -0.308 175.916 176.094 0.218 0.000 1.026 229 V CA -0.582 61.865 62.300 0.246 0.000 0.868 229 V CB 1.718 33.671 31.823 0.216 0.000 0.982 229 V HN 0.544 nan 8.190 nan 0.000 0.443 230 V N 3.988 124.051 119.914 0.248 0.000 2.540 230 V HA 0.786 4.906 4.120 -0.000 0.000 0.302 230 V C 0.216 176.407 176.094 0.163 0.000 1.035 230 V CA -0.612 61.818 62.300 0.217 0.000 0.873 230 V CB 1.847 33.856 31.823 0.311 0.000 0.992 230 V HN 0.948 nan 8.190 nan 0.000 0.428 231 A N 3.603 126.509 122.820 0.143 0.000 2.273 231 A HA 0.716 5.036 4.320 -0.000 0.000 0.315 231 A C -0.173 177.544 177.584 0.221 0.000 1.256 231 A CA -0.664 51.440 52.037 0.111 0.000 0.851 231 A CB 0.457 19.544 19.000 0.145 0.000 1.172 231 A HN 0.915 nan 8.150 nan 0.000 0.508 232 D N 1.571 122.115 120.400 0.241 0.000 2.398 232 D HA -0.031 4.608 4.640 -0.000 0.000 0.247 232 D C 1.343 177.795 176.300 0.254 0.000 1.227 232 D CA 0.100 54.247 54.000 0.246 0.000 0.980 232 D CB 0.100 41.024 40.800 0.206 0.000 1.106 232 D HN 0.701 nan 8.370 nan 0.000 0.493 233 H N 0.016 119.208 119.070 0.204 0.000 2.457 233 H HA -0.076 4.480 4.556 -0.000 0.000 0.297 233 H C 1.330 176.842 175.328 0.306 0.000 1.092 233 H CA 1.116 57.304 56.048 0.233 0.000 1.309 233 H CB -0.083 29.771 29.762 0.153 0.000 1.382 233 H HN 0.377 nan 8.280 nan 0.000 0.535 234 R N -0.428 119.938 120.500 -0.223 0.000 2.073 234 R HA -0.048 4.292 4.340 -0.000 0.000 0.229 234 R C 2.313 178.771 176.300 0.263 0.000 1.120 234 R CA 1.283 57.417 56.100 0.056 0.000 0.967 234 R CB -0.428 29.885 30.300 0.022 0.000 0.862 234 R HN 0.252 nan 8.270 nan 0.000 0.436 235 F N 0.664 120.698 119.950 0.140 0.000 2.113 235 F HA -0.255 4.272 4.527 -0.000 0.000 0.297 235 F C 2.302 178.140 175.800 0.064 0.000 1.103 235 F CA 1.330 59.403 58.000 0.123 0.000 1.248 235 F CB -0.400 38.703 39.000 0.173 0.000 0.999 235 F HN -0.031 nan 8.300 nan 0.000 0.475 236 Y N 1.284 121.705 120.300 0.202 0.000 2.114 236 Y HA -0.299 4.251 4.550 -0.000 0.000 0.282 236 Y C 2.736 178.570 175.900 -0.110 0.000 1.165 236 Y CA 2.442 60.587 58.100 0.076 0.000 1.148 236 Y CB -0.736 37.796 38.460 0.120 0.000 0.972 236 Y HN 0.115 nan 8.280 nan 0.000 0.504 237 R N -1.408 118.987 120.500 -0.176 0.000 2.057 237 R HA -0.163 4.176 4.340 -0.000 0.000 0.229 237 R C 1.894 177.770 176.300 -0.706 0.000 1.136 237 R CA 2.007 57.803 56.100 -0.506 0.000 0.952 237 R CB -0.661 29.355 30.300 -0.473 0.000 0.848 237 R HN 0.449 nan 8.270 nan 0.000 0.430 238 Y N -0.918 119.100 120.300 -0.471 0.000 2.397 238 Y HA 0.078 4.628 4.550 -0.000 0.000 0.292 238 Y C 2.164 177.569 175.900 -0.826 0.000 1.115 238 Y CA 0.392 58.064 58.100 -0.713 0.000 1.208 238 Y CB 0.282 38.039 38.460 -1.170 0.000 1.046 238 Y HN 0.032 nan 8.280 nan 0.000 0.552 239 M N -1.505 117.606 119.600 -0.815 0.000 2.552 239 M HA 0.229 4.709 4.480 -0.000 0.000 0.264 239 M C 2.023 177.898 176.300 -0.708 0.000 1.159 239 M CA 0.968 55.689 55.300 -0.965 0.000 1.176 239 M CB -1.027 30.509 32.600 -1.772 0.000 1.327 239 M HN 0.251 nan 8.290 nan 0.000 0.481 240 G N -0.177 108.288 108.800 -0.559 0.000 3.042 240 G HA2 -0.014 3.946 3.960 -0.000 0.000 0.212 240 G HA3 -0.014 3.946 3.960 -0.000 0.000 0.212 240 G C 0.411 175.097 174.900 -0.357 0.000 1.166 240 G CA -0.206 44.699 45.100 -0.325 0.000 0.767 240 G HN 0.340 nan 8.290 nan 0.000 0.546 241 R N -0.690 119.555 120.500 -0.424 0.000 3.516 241 R HA -0.187 4.153 4.340 -0.000 0.000 0.271 241 R C 1.416 177.446 176.300 -0.449 0.000 1.098 241 R CA 0.761 56.629 56.100 -0.387 0.000 0.732 241 R CB -2.511 27.634 30.300 -0.258 0.000 1.152 241 R HN 1.314 nan 8.270 nan 0.000 0.455 242 G N -0.309 108.048 108.800 -0.739 0.000 2.225 242 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.267 242 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.267 242 G C -0.179 174.349 174.900 -0.620 0.000 1.024 242 G CA 0.892 45.401 45.100 -0.985 0.000 0.784 242 G HN 0.557 nan 8.290 nan 0.000 0.507 243 E N -0.927 119.014 120.200 -0.431 0.000 2.234 243 E HA 0.362 4.712 4.350 -0.000 0.000 0.266 243 E C 0.805 177.476 176.600 0.118 0.000 0.877 243 E CA -0.582 55.771 56.400 -0.077 0.000 0.758 243 E CB 1.811 31.465 29.700 -0.076 0.000 1.170 243 E HN 0.266 nan 8.360 nan 0.000 0.415 244 E N 2.086 122.426 120.200 0.233 0.000 2.077 244 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 244 E C 1.642 178.327 176.600 0.143 0.000 0.989 244 E CA 1.898 58.438 56.400 0.234 0.000 0.800 244 E CB 0.204 29.997 29.700 0.155 0.000 0.746 244 E HN 0.538 nan 8.360 nan 0.000 0.452 245 S N -0.256 115.499 115.700 0.092 0.000 2.356 245 S HA -0.148 4.322 4.470 -0.000 0.000 0.223 245 S C 2.149 176.792 174.600 0.072 0.000 1.032 245 S CA 1.650 59.891 58.200 0.068 0.000 1.005 245 S CB -0.859 62.367 63.200 0.043 0.000 0.867 245 S HN 0.209 nan 8.310 nan 0.000 0.449 246 T N 2.306 116.892 114.554 0.052 0.000 2.684 246 T HA -0.090 4.260 4.350 -0.000 0.000 0.267 246 T C 2.032 176.790 174.700 0.098 0.000 1.036 246 T CA 1.997 64.124 62.100 0.045 0.000 1.148 246 T CB -1.102 67.752 68.868 -0.023 0.000 0.863 246 T HN 0.601 nan 8.240 nan 0.000 0.436 247 T N 1.879 116.504 114.554 0.119 0.000 2.708 247 T HA -0.114 4.236 4.350 -0.000 0.000 0.266 247 T C 2.325 177.171 174.700 0.242 0.000 1.037 247 T CA 1.684 63.918 62.100 0.224 0.000 1.146 247 T CB -0.789 68.278 68.868 0.331 0.000 0.865 247 T HN 0.398 nan 8.240 nan 0.000 0.435 248 T N 2.686 117.342 114.554 0.169 0.000 2.708 248 T HA -0.116 4.233 4.350 -0.000 0.000 0.266 248 T C 2.051 176.808 174.700 0.095 0.000 1.037 248 T CA 1.145 63.315 62.100 0.116 0.000 1.146 248 T CB -0.415 68.505 68.868 0.087 0.000 0.865 248 T HN 0.299 nan 8.240 nan 0.000 0.435 249 N N 0.392 119.151 118.700 0.098 0.000 2.166 249 N HA -0.069 4.671 4.740 -0.000 0.000 0.186 249 N C 1.542 177.100 175.510 0.080 0.000 1.019 249 N CA 0.927 54.020 53.050 0.071 0.000 0.856 249 N CB -0.582 37.943 38.487 0.063 0.000 0.993 249 N HN 0.478 nan 8.380 nan 0.000 0.426 250 Y N 1.558 121.875 120.300 0.028 0.000 2.181 250 Y HA -0.084 4.466 4.550 -0.000 0.000 0.288 250 Y C 2.159 178.054 175.900 -0.008 0.000 1.146 250 Y CA 1.391 59.510 58.100 0.033 0.000 1.164 250 Y CB -0.270 38.239 38.460 0.082 0.000 0.982 250 Y HN -0.024 nan 8.280 nan 0.000 0.515 251 L N -0.698 120.587 121.223 0.103 0.000 2.072 251 L HA -0.202 4.138 4.340 -0.000 0.000 0.205 251 L C 2.369 179.153 176.870 -0.144 0.000 1.079 251 L CA 1.169 55.919 54.840 -0.150 0.000 0.752 251 L CB -0.512 41.417 42.059 -0.216 0.000 0.906 251 L HN 0.262 nan 8.230 nan 0.000 0.436 252 I N -0.166 120.364 120.570 -0.066 0.000 2.179 252 I HA -0.291 3.879 4.170 -0.000 0.000 0.242 252 I C 2.503 178.575 176.117 -0.076 0.000 1.088 252 I CA 1.450 62.719 61.300 -0.052 0.000 1.357 252 I CB -0.254 37.734 38.000 -0.019 0.000 1.051 252 I HN 0.302 nan 8.210 nan 0.000 0.409 253 E N 0.613 120.751 120.200 -0.104 0.000 2.072 253 E HA -0.243 4.106 4.350 -0.000 0.000 0.191 253 E C 2.256 178.763 176.600 -0.154 0.000 0.985 253 E CA 1.128 57.455 56.400 -0.123 0.000 0.801 253 E CB -0.150 29.463 29.700 -0.145 0.000 0.750 253 E HN 0.458 nan 8.360 nan 0.000 0.452 254 L N 1.093 122.172 121.223 -0.240 0.000 2.017 254 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 254 L C 2.234 179.058 176.870 -0.077 0.000 1.073 254 L CA 1.069 55.790 54.840 -0.197 0.000 0.745 254 L CB -0.101 41.798 42.059 -0.266 0.000 0.894 254 L HN 0.106 nan 8.230 nan 0.000 0.432 255 I N 0.334 120.859 120.570 -0.074 0.000 2.286 255 I HA -0.295 3.875 4.170 -0.000 0.000 0.248 255 I C 2.192 178.297 176.117 -0.020 0.000 1.115 255 I CA 1.719 63.005 61.300 -0.025 0.000 1.392 255 I CB -1.382 36.604 38.000 -0.023 0.000 1.065 255 I HN 0.468 nan 8.210 nan 0.000 0.418 256 D N 0.843 121.224 120.400 -0.031 0.000 2.117 256 D HA -0.179 4.461 4.640 -0.000 0.000 0.197 256 D C 2.367 178.668 176.300 0.001 0.000 0.987 256 D CA 1.358 55.348 54.000 -0.016 0.000 0.829 256 D CB 0.084 40.869 40.800 -0.025 0.000 0.961 256 D HN 0.174 nan 8.370 nan 0.000 0.460 257 R N -0.246 120.249 120.500 -0.009 0.000 2.081 257 R HA -0.056 4.284 4.340 -0.000 0.000 0.235 257 R C 2.447 178.778 176.300 0.052 0.000 1.131 257 R CA 1.046 57.152 56.100 0.009 0.000 0.960 257 R CB -0.396 29.897 30.300 -0.012 0.000 0.856 257 R HN 0.164 nan 8.270 nan 0.000 0.436 258 V N 1.496 121.449 119.914 0.065 0.000 2.343 258 V HA -0.251 3.868 4.120 -0.000 0.000 0.247 258 V C 1.901 178.117 176.094 0.204 0.000 1.051 258 V CA 2.153 64.537 62.300 0.139 0.000 1.036 258 V CB -0.516 31.371 31.823 0.107 0.000 0.654 258 V HN 0.315 nan 8.190 nan 0.000 0.451 259 D N 0.028 120.487 120.400 0.099 0.000 2.149 259 D HA -0.202 4.438 4.640 -0.000 0.000 0.198 259 D C 1.770 178.161 176.300 0.153 0.000 0.990 259 D CA 1.312 55.375 54.000 0.104 0.000 0.839 259 D CB -0.147 40.673 40.800 0.032 0.000 0.948 259 D HN 0.408 nan 8.370 nan 0.000 0.460 260 D N -0.189 120.274 120.400 0.104 0.000 2.123 260 D HA -0.140 4.500 4.640 -0.000 0.000 0.196 260 D C 2.258 178.618 176.300 0.101 0.000 0.992 260 D CA 0.680 54.728 54.000 0.080 0.000 0.833 260 D CB -0.232 40.595 40.800 0.045 0.000 0.954 260 D HN 0.389 nan 8.370 nan 0.000 0.455 261 I N -0.080 120.571 120.570 0.136 0.000 2.179 261 I HA -0.299 3.871 4.170 -0.000 0.000 0.242 261 I C 2.199 178.396 176.117 0.132 0.000 1.088 261 I CA 1.002 62.367 61.300 0.108 0.000 1.357 261 I CB -0.241 37.819 38.000 0.100 0.000 1.051 261 I HN -0.010 nan 8.210 nan 0.000 0.409 262 Y N 0.976 121.362 120.300 0.144 0.000 2.133 262 Y HA -0.164 4.386 4.550 -0.000 0.000 0.287 262 Y C 2.767 178.760 175.900 0.154 0.000 1.134 262 Y CA 1.405 59.626 58.100 0.201 0.000 1.133 262 Y CB -0.430 38.121 38.460 0.152 0.000 0.987 262 Y HN -0.015 nan 8.280 nan 0.000 0.502 263 R N -0.120 120.544 120.500 0.273 0.000 2.096 263 R HA -0.141 4.199 4.340 -0.000 0.000 0.235 263 R C 1.328 177.666 176.300 0.064 0.000 1.127 263 R CA 1.350 57.553 56.100 0.171 0.000 0.968 263 R CB -0.343 30.021 30.300 0.106 0.000 0.861 263 R HN 0.359 nan 8.270 nan 0.000 0.440 264 N N 0.283 118.994 118.700 0.019 0.000 2.461 264 N HA -0.022 4.718 4.740 -0.000 0.000 0.188 264 N C -0.184 175.244 175.510 -0.135 0.000 1.134 264 N CA 0.550 53.576 53.050 -0.040 0.000 0.878 264 N CB 0.416 38.889 38.487 -0.023 0.000 0.972 264 N HN 0.062 nan 8.380 nan 0.000 0.456 265 T N 0.916 115.313 114.554 -0.260 0.000 2.817 265 T HA 0.404 4.753 4.350 -0.000 0.000 0.293 265 T C 0.189 174.474 174.700 -0.692 0.000 0.964 265 T CA -0.500 61.257 62.100 -0.571 0.000 1.085 265 T CB 1.477 69.704 68.868 -1.067 0.000 0.921 265 T HN 0.064 nan 8.240 nan 0.000 0.502 266 A N 3.307 125.835 122.820 -0.486 0.000 2.478 266 A HA 0.352 4.672 4.320 -0.000 0.000 0.327 266 A C 0.712 178.102 177.584 -0.323 0.000 1.431 266 A CA -0.830 51.030 52.037 -0.295 0.000 1.014 266 A CB -0.289 18.628 19.000 -0.137 0.000 1.143 266 A HN 1.122 nan 8.150 nan 0.000 0.532 267 W N 1.115 122.442 121.300 0.045 0.000 2.364 267 W HA -0.160 4.500 4.660 -0.000 0.000 0.281 267 W C 1.233 177.535 176.519 -0.362 0.000 1.219 267 W CA 1.213 58.525 57.345 -0.054 0.000 1.220 267 W CB 0.187 29.754 29.460 0.178 0.000 1.127 267 W HN 0.818 nan 8.180 nan 0.000 0.556 268 D N -1.208 119.018 120.400 -0.291 0.000 2.402 268 D HA 0.010 4.650 4.640 -0.000 0.000 0.216 268 D C 0.019 176.195 176.300 -0.207 0.000 1.128 268 D CA 0.127 53.823 54.000 -0.506 0.000 0.833 268 D CB -1.191 39.197 40.800 -0.688 0.000 0.971 268 D HN 0.270 nan 8.370 nan 0.000 0.503 269 N N -1.268 117.350 118.700 -0.136 0.000 2.828 269 N HA -0.223 4.517 4.740 -0.000 0.000 0.248 269 N C 0.331 175.807 175.510 -0.058 0.000 1.044 269 N CA 0.885 53.880 53.050 -0.090 0.000 0.851 269 N CB -0.900 37.543 38.487 -0.074 0.000 1.136 269 N HN 0.503 nan 8.380 nan 0.000 0.572 270 A N -0.798 121.997 122.820 -0.041 0.000 2.597 270 A HA 0.796 5.116 4.320 -0.000 0.000 0.191 270 A C 1.462 179.066 177.584 0.033 0.000 1.336 270 A CA 0.262 52.297 52.037 -0.003 0.000 1.516 270 A CB -0.461 18.543 19.000 0.006 0.000 1.849 270 A HN 0.194 nan 8.150 nan 0.000 0.640 271 G N -1.005 107.843 108.800 0.080 0.000 3.088 271 G HA2 0.308 4.268 3.960 -0.000 0.000 0.217 271 G HA3 0.308 4.268 3.960 -0.000 0.000 0.217 271 G C -0.074 174.941 174.900 0.192 0.000 1.159 271 G CA 0.046 45.212 45.100 0.109 0.000 0.760 271 G HN 0.281 nan 8.290 nan 0.000 0.550 272 F N 3.157 123.158 119.950 0.085 0.000 2.619 272 F HA 0.401 4.927 4.527 -0.001 0.000 0.350 272 F C 0.872 176.844 175.800 0.286 0.000 1.259 272 F CA -0.831 57.300 58.000 0.219 0.000 1.204 272 F CB -0.220 38.888 39.000 0.179 0.000 1.556 272 F HN 0.134 nan 8.300 nan 0.000 0.650 273 K N 1.274 121.740 120.400 0.110 0.000 2.318 273 K HA 0.820 5.140 4.320 -0.000 0.000 0.265 273 K C 0.402 177.070 176.600 0.114 0.000 1.055 273 K CA -0.713 55.654 56.287 0.133 0.000 0.896 273 K CB 1.273 33.784 32.500 0.018 0.000 1.479 273 K HN 0.289 nan 8.250 nan 0.000 0.449 274 G N -0.763 108.097 108.800 0.100 0.000 2.157 274 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.239 274 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.239 274 G C -0.945 173.927 174.900 -0.046 0.000 0.982 274 G CA 0.198 45.289 45.100 -0.015 0.000 0.650 274 G HN 0.407 nan 8.290 nan 0.000 0.527 275 Y N 0.744 121.176 120.300 0.221 0.000 2.313 275 Y HA 0.574 5.123 4.550 -0.001 0.000 0.332 275 Y C 1.096 177.228 175.900 0.387 0.000 1.071 275 Y CA 0.661 58.968 58.100 0.345 0.000 1.169 275 Y CB 1.790 40.552 38.460 0.504 0.000 1.192 275 Y HN 0.407 nan 8.280 nan 0.000 0.487 276 G N 2.279 111.290 108.800 0.352 0.000 2.772 276 G HA2 0.644 4.603 3.960 -0.000 0.000 0.284 276 G HA3 0.644 4.603 3.960 -0.000 0.000 0.284 276 G C -1.437 173.489 174.900 0.044 0.000 1.217 276 G CA -0.823 44.405 45.100 0.213 0.000 0.831 276 G HN 0.662 nan 8.290 nan 0.000 0.523 277 I N -2.874 117.663 120.570 -0.056 0.000 2.934 277 I HA 0.843 5.012 4.170 -0.000 0.000 0.306 277 I C -1.325 174.754 176.117 -0.063 0.000 1.110 277 I CA -1.012 60.231 61.300 -0.093 0.000 1.019 277 I CB 2.484 40.390 38.000 -0.158 0.000 1.227 277 I HN 0.470 nan 8.210 nan 0.000 0.434 278 Q N 3.381 123.146 119.800 -0.059 0.000 2.353 278 Q HA 0.526 4.865 4.340 -0.000 0.000 0.275 278 Q C -1.459 174.527 176.000 -0.024 0.000 1.029 278 Q CA -0.775 55.006 55.803 -0.036 0.000 0.848 278 Q CB 3.460 32.177 28.738 -0.034 0.000 1.390 278 Q HN 0.635 nan 8.270 nan 0.000 0.401 279 I N 2.047 122.612 120.570 -0.009 0.000 2.452 279 I HA -0.039 4.131 4.170 -0.000 0.000 0.287 279 I C 1.187 177.307 176.117 0.004 0.000 1.079 279 I CA 0.361 61.665 61.300 0.007 0.000 1.387 279 I CB 0.766 38.774 38.000 0.013 0.000 1.404 279 I HN 0.757 nan 8.210 nan 0.000 0.522 280 E N 5.174 125.379 120.200 0.008 0.000 2.127 280 E HA 0.001 4.351 4.350 -0.000 0.000 0.191 280 E C 0.236 176.844 176.600 0.013 0.000 0.964 280 E CA 0.857 57.260 56.400 0.004 0.000 0.832 280 E CB 0.439 30.137 29.700 -0.003 0.000 0.790 280 E HN 0.658 nan 8.360 nan 0.000 0.465 281 Q N -0.200 119.616 119.800 0.026 0.000 2.353 281 Q HA 0.439 4.779 4.340 -0.000 0.000 0.275 281 Q C -1.608 174.425 176.000 0.054 0.000 1.029 281 Q CA -0.570 55.253 55.803 0.034 0.000 0.848 281 Q CB 1.301 30.056 28.738 0.029 0.000 1.390 281 Q HN 0.148 nan 8.270 nan 0.000 0.401 282 I N 2.860 123.463 120.570 0.054 0.000 2.433 282 I HA 0.564 4.734 4.170 -0.000 0.000 0.292 282 I C -0.571 175.590 176.117 0.074 0.000 1.001 282 I CA -1.014 60.327 61.300 0.068 0.000 1.119 282 I CB 1.676 39.709 38.000 0.054 0.000 1.289 282 I HN 0.421 nan 8.210 nan 0.000 0.438 283 R N 6.794 127.353 120.500 0.099 0.000 2.439 283 R HA 0.596 4.936 4.340 -0.000 0.000 0.310 283 R C -1.064 175.298 176.300 0.104 0.000 0.955 283 R CA -0.659 55.502 56.100 0.101 0.000 0.853 283 R CB 1.929 32.312 30.300 0.137 0.000 1.171 283 R HN 0.589 nan 8.270 nan 0.000 0.449 284 I N 4.912 125.518 120.570 0.060 0.000 2.354 284 I HA 0.295 4.464 4.170 -0.000 0.000 0.286 284 I C 0.203 176.288 176.117 -0.054 0.000 1.007 284 I CA -0.607 60.709 61.300 0.026 0.000 1.167 284 I CB 1.282 39.283 38.000 0.002 0.000 1.320 284 I HN 0.267 nan 8.210 nan 0.000 0.458 285 L N 7.559 128.778 121.223 -0.007 0.000 2.302 285 L HA 0.299 4.639 4.340 -0.000 0.000 0.285 285 L C 1.176 177.948 176.870 -0.162 0.000 1.090 285 L CA -0.340 54.484 54.840 -0.028 0.000 0.866 285 L CB 0.183 42.295 42.059 0.090 0.000 1.244 285 L HN 0.616 nan 8.230 nan 0.000 0.435 286 K N 0.928 121.103 120.400 -0.375 0.000 2.365 286 K HA -0.019 4.301 4.320 -0.000 0.000 0.199 286 K C 0.703 177.216 176.600 -0.146 0.000 1.045 286 K CA 0.515 56.390 56.287 -0.687 0.000 0.962 286 K CB 0.148 32.255 32.500 -0.655 0.000 0.759 286 K HN 0.682 nan 8.250 nan 0.000 0.469 287 S N -0.082 115.581 115.700 -0.062 0.000 2.595 287 S HA 0.486 4.956 4.470 -0.000 0.000 0.281 287 S C -3.059 171.462 174.600 -0.132 0.000 1.117 287 S CA -1.985 56.193 58.200 -0.038 0.000 0.873 287 S CB 2.214 65.381 63.200 -0.055 0.000 1.108 287 S HN -0.274 nan 8.310 nan 0.000 0.477 288 P HA 0.276 nan 4.420 nan 0.000 0.269 288 P C -1.031 176.120 177.300 -0.248 0.000 1.215 288 P CA -0.177 62.602 63.100 -0.535 0.000 0.780 288 P CB 0.285 31.617 31.700 -0.613 0.000 0.898 289 Q N 2.300 121.973 119.800 -0.211 0.000 2.307 289 Q HA 0.091 4.431 4.340 -0.000 0.000 0.259 289 Q C -0.370 175.533 176.000 -0.162 0.000 0.998 289 Q CA 0.061 55.709 55.803 -0.259 0.000 0.923 289 Q CB 0.021 28.436 28.738 -0.539 0.000 1.196 289 Q HN 0.234 nan 8.270 nan 0.000 0.416 290 E N 2.670 122.791 120.200 -0.131 0.000 2.344 290 E HA 0.233 4.583 4.350 -0.000 0.000 0.270 290 E C -0.470 176.098 176.600 -0.054 0.000 1.021 290 E CA -0.058 56.298 56.400 -0.073 0.000 0.887 290 E CB 0.741 30.407 29.700 -0.058 0.000 0.997 290 E HN 0.495 nan 8.360 nan 0.000 0.429 291 V N -0.441 119.465 119.914 -0.013 0.000 3.040 291 V HA 0.536 4.656 4.120 -0.000 0.000 0.312 291 V C 0.043 176.147 176.094 0.016 0.000 1.115 291 V CA -1.237 61.070 62.300 0.013 0.000 0.998 291 V CB 1.979 33.832 31.823 0.050 0.000 1.042 291 V HN 0.404 nan 8.190 nan 0.000 0.433 292 K N 1.600 122.012 120.400 0.020 0.000 2.107 292 K HA 0.481 4.801 4.320 -0.000 0.000 0.251 292 K C -2.576 174.037 176.600 0.021 0.000 1.012 292 K CA -1.604 54.694 56.287 0.017 0.000 0.920 292 K CB 0.575 33.085 32.500 0.016 0.000 1.033 292 K HN 0.519 nan 8.250 nan 0.000 0.478 293 P HA -0.053 nan 4.420 nan 0.000 0.264 293 P C 0.378 177.691 177.300 0.021 0.000 1.193 293 P CA 0.957 64.070 63.100 0.021 0.000 0.763 293 P CB 0.408 32.118 31.700 0.016 0.000 0.810 294 G N 1.449 110.265 108.800 0.028 0.000 2.179 294 G HA2 -0.194 3.765 3.960 -0.000 0.000 0.260 294 G HA3 -0.194 3.765 3.960 -0.000 0.000 0.260 294 G C 0.128 175.031 174.900 0.005 0.000 0.977 294 G CA -0.245 44.870 45.100 0.024 0.000 0.641 294 G HN 0.517 nan 8.290 nan 0.000 0.533 295 E N 0.472 120.678 120.200 0.010 0.000 2.248 295 E HA 0.661 5.011 4.350 -0.000 0.000 0.272 295 E C 0.219 176.823 176.600 0.008 0.000 1.008 295 E CA -0.266 56.136 56.400 0.003 0.000 0.856 295 E CB 1.411 31.129 29.700 0.029 0.000 1.120 295 E HN 0.489 nan 8.360 nan 0.000 0.397 296 K N 0.750 121.150 120.400 0.000 0.000 2.395 296 K HA 0.506 4.826 4.320 -0.000 0.000 0.247 296 K C -0.637 176.092 176.600 0.216 0.000 0.973 296 K CA -0.798 55.525 56.287 0.059 0.000 0.828 296 K CB 2.263 34.697 32.500 -0.110 0.000 1.272 296 K HN 0.431 nan 8.250 nan 0.000 0.439 297 H N 1.183 120.386 119.070 0.221 0.000 3.112 297 H HA 0.009 4.565 4.556 -0.001 0.000 0.347 297 H C -0.281 175.181 175.328 0.223 0.000 1.188 297 H CA -0.566 55.595 56.048 0.189 0.000 1.240 297 H CB 1.013 30.821 29.762 0.076 0.000 1.920 297 H HN 0.764 nan 8.280 nan 0.000 0.535 298 Y N 3.370 123.581 120.300 -0.149 0.000 2.384 298 Y HA -0.121 4.429 4.550 -0.001 0.000 0.289 298 Y C 1.088 177.043 175.900 0.092 0.000 1.152 298 Y CA 1.729 59.704 58.100 -0.208 0.000 1.258 298 Y CB -0.235 38.109 38.460 -0.194 0.000 0.979 298 Y HN 0.371 nan 8.280 nan 0.000 0.549 299 N N 0.930 119.574 118.700 -0.094 0.000 2.235 299 N HA 0.096 4.836 4.740 -0.000 0.000 0.209 299 N C 0.096 175.759 175.510 0.256 0.000 1.122 299 N CA -0.147 52.944 53.050 0.068 0.000 0.845 299 N CB -0.216 38.172 38.487 -0.167 0.000 1.004 299 N HN 0.536 nan 8.380 nan 0.000 0.499 300 M N -1.626 118.171 119.600 0.329 0.000 2.232 300 M HA 0.304 4.784 4.480 -0.000 0.000 0.321 300 M C 1.229 177.722 176.300 0.321 0.000 1.101 300 M CA 0.084 55.535 55.300 0.252 0.000 1.181 300 M CB 0.849 33.631 32.600 0.303 0.000 1.432 300 M HN -0.068 nan 8.290 nan 0.000 0.457 301 A N 2.394 125.302 122.820 0.147 0.000 1.902 301 A HA -0.028 4.292 4.320 -0.000 0.000 0.217 301 A C 0.924 178.674 177.584 0.277 0.000 1.181 301 A CA 1.227 53.371 52.037 0.178 0.000 0.623 301 A CB -0.350 18.681 19.000 0.052 0.000 0.818 301 A HN 0.848 nan 8.150 nan 0.000 0.443 302 K N 1.255 121.784 120.400 0.214 0.000 2.174 302 K HA 0.369 4.688 4.320 -0.000 0.000 0.275 302 K C 0.037 176.745 176.600 0.179 0.000 1.015 302 K CA 0.067 56.452 56.287 0.165 0.000 0.933 302 K CB 1.218 33.772 32.500 0.090 0.000 1.025 302 K HN 0.439 nan 8.250 nan 0.000 0.463 303 S N 1.683 117.433 115.700 0.085 0.000 2.592 303 S HA 0.149 4.619 4.470 -0.000 0.000 0.271 303 S C -0.705 173.600 174.600 -0.492 0.000 1.326 303 S CA -0.600 57.523 58.200 -0.129 0.000 1.024 303 S CB 0.386 63.597 63.200 0.017 0.000 0.921 303 S HN 0.575 nan 8.310 nan 0.000 0.527 304 Y N 2.461 121.898 120.300 -1.437 0.000 2.462 304 Y HA 0.498 5.048 4.550 -0.000 0.000 0.346 304 Y C -2.209 173.245 175.900 -0.744 0.000 0.976 304 Y CA -2.329 55.102 58.100 -1.114 0.000 1.044 304 Y CB 2.476 40.032 38.460 -1.507 0.000 1.230 304 Y HN 0.495 nan 8.280 nan 0.000 0.455 305 P HA 0.058 nan 4.420 nan 0.000 0.251 305 P C -1.139 175.783 177.300 -0.630 0.000 1.223 305 P CA 0.591 62.882 63.100 -1.348 0.000 0.796 305 P CB 0.368 31.378 31.700 -1.149 0.000 1.068 306 N N 0.853 119.319 118.700 -0.390 0.000 2.511 306 N HA 0.102 4.842 4.740 -0.000 0.000 0.249 306 N C 0.898 176.312 175.510 -0.159 0.000 0.971 306 N CA -0.409 52.508 53.050 -0.223 0.000 0.938 306 N CB 1.477 39.876 38.487 -0.147 0.000 1.131 306 N HN -0.018 nan 8.380 nan 0.000 0.505 307 E N 2.177 122.302 120.200 -0.125 0.000 2.077 307 E HA -0.244 4.106 4.350 -0.000 0.000 0.193 307 E C 0.620 177.201 176.600 -0.033 0.000 0.989 307 E CA 1.487 57.849 56.400 -0.064 0.000 0.800 307 E CB 0.332 30.010 29.700 -0.038 0.000 0.746 307 E HN 0.541 nan 8.360 nan 0.000 0.452 308 E N 1.335 121.514 120.200 -0.036 0.000 2.097 308 E HA -0.150 4.200 4.350 -0.000 0.000 0.196 308 E C 0.517 177.106 176.600 -0.019 0.000 1.000 308 E CA 1.007 57.394 56.400 -0.021 0.000 0.804 308 E CB -0.211 29.475 29.700 -0.024 0.000 0.740 308 E HN 0.037 nan 8.360 nan 0.000 0.454 309 K N 1.507 121.890 120.400 -0.029 0.000 2.380 309 K HA -0.055 4.265 4.320 -0.000 0.000 0.267 309 K C 0.857 177.447 176.600 -0.017 0.000 0.990 309 K CA 0.174 56.447 56.287 -0.024 0.000 0.946 309 K CB 0.429 32.915 32.500 -0.022 0.000 0.937 309 K HN 0.032 nan 8.250 nan 0.000 0.491 310 D N 0.431 120.810 120.400 -0.035 0.000 2.219 310 D HA -0.081 4.558 4.640 -0.000 0.000 0.205 310 D C -0.192 176.084 176.300 -0.041 0.000 0.970 310 D CA 0.752 54.718 54.000 -0.057 0.000 0.851 310 D CB 0.409 41.133 40.800 -0.127 0.000 0.943 310 D HN 0.512 nan 8.370 nan 0.000 0.488 311 A N -0.821 121.994 122.820 -0.009 0.000 2.401 311 A HA 0.499 4.819 4.320 -0.000 0.000 0.310 311 A C -0.920 176.816 177.584 0.253 0.000 1.075 311 A CA -0.769 51.299 52.037 0.052 0.000 0.746 311 A CB 0.446 19.392 19.000 -0.090 0.000 1.277 311 A HN 0.104 nan 8.150 nan 0.000 0.425 312 W N 0.930 122.335 121.300 0.175 0.000 2.131 312 W HA 0.067 4.727 4.660 -0.001 0.000 0.357 312 W C 0.979 177.645 176.519 0.244 0.000 1.312 312 W CA 0.982 58.472 57.345 0.241 0.000 1.334 312 W CB 0.347 29.988 29.460 0.303 0.000 1.238 312 W HN 0.692 nan 8.180 nan 0.000 0.626 313 D N 1.166 121.776 120.400 0.350 0.000 2.417 313 D HA -0.065 4.575 4.640 -0.000 0.000 0.250 313 D C 0.908 177.361 176.300 0.254 0.000 1.166 313 D CA -0.002 54.147 54.000 0.247 0.000 0.881 313 D CB 1.539 42.426 40.800 0.146 0.000 1.164 313 D HN 0.277 nan 8.370 nan 0.000 0.467 314 V N 5.075 124.985 119.914 -0.006 0.000 2.427 314 V HA -0.183 3.937 4.120 -0.000 0.000 0.248 314 V C 2.437 178.425 176.094 -0.177 0.000 1.051 314 V CA 1.974 64.064 62.300 -0.350 0.000 1.048 314 V CB -0.352 30.990 31.823 -0.802 0.000 0.666 314 V HN 0.641 nan 8.190 nan 0.000 0.456 315 K N -0.741 119.612 120.400 -0.077 0.000 2.025 315 K HA -0.150 4.170 4.320 -0.000 0.000 0.207 315 K C 2.173 178.812 176.600 0.064 0.000 1.049 315 K CA 2.027 58.291 56.287 -0.038 0.000 0.933 315 K CB -0.236 32.258 32.500 -0.011 0.000 0.714 315 K HN 0.447 nan 8.250 nan 0.000 0.438 316 M N 0.602 120.310 119.600 0.180 0.000 2.229 316 M HA -0.143 4.337 4.480 -0.000 0.000 0.264 316 M C 2.167 178.665 176.300 0.329 0.000 1.063 316 M CA 0.854 56.339 55.300 0.308 0.000 1.114 316 M CB -0.213 32.656 32.600 0.448 0.000 1.387 316 M HN 0.211 nan 8.290 nan 0.000 0.420 317 L N 0.697 122.088 121.223 0.279 0.000 2.017 317 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 317 L C 2.159 178.959 176.870 -0.117 0.000 1.073 317 L CA 1.605 56.361 54.840 -0.139 0.000 0.745 317 L CB -0.779 41.203 42.059 -0.129 0.000 0.894 317 L HN 0.197 nan 8.230 nan 0.000 0.432 318 L N -0.250 120.935 121.223 -0.062 0.000 2.046 318 L HA -0.198 4.142 4.340 -0.000 0.000 0.208 318 L C 2.371 179.315 176.870 0.123 0.000 1.077 318 L CA 1.824 56.647 54.840 -0.029 0.000 0.747 318 L CB -0.734 41.221 42.059 -0.172 0.000 0.896 318 L HN 0.439 nan 8.230 nan 0.000 0.432 319 E N -1.201 119.083 120.200 0.140 0.000 2.072 319 E HA -0.270 4.080 4.350 -0.000 0.000 0.191 319 E C 2.105 178.795 176.600 0.151 0.000 0.985 319 E CA 1.079 57.596 56.400 0.196 0.000 0.801 319 E CB -0.132 29.675 29.700 0.178 0.000 0.750 319 E HN 0.480 nan 8.360 nan 0.000 0.452 320 Q N 0.585 120.449 119.800 0.105 0.000 2.050 320 Q HA -0.182 4.158 4.340 -0.000 0.000 0.202 320 Q C 1.823 177.878 176.000 0.092 0.000 0.980 320 Q CA 1.333 57.187 55.803 0.085 0.000 0.840 320 Q CB -0.393 28.347 28.738 0.004 0.000 0.898 320 Q HN 0.287 nan 8.270 nan 0.000 0.424 321 F N 0.276 120.115 119.950 -0.186 0.000 2.095 321 F HA -0.194 4.333 4.527 0.000 0.000 0.298 321 F C 2.109 177.760 175.800 -0.248 0.000 1.104 321 F CA 1.946 59.664 58.000 -0.470 0.000 1.232 321 F CB -0.772 37.882 39.000 -0.578 0.000 0.987 321 F HN 0.032 nan 8.300 nan 0.000 0.475 322 S N 0.379 115.964 115.700 -0.191 0.000 2.370 322 S HA -0.237 4.232 4.470 -0.000 0.000 0.226 322 S C 1.859 176.378 174.600 -0.135 0.000 1.033 322 S CA 1.557 59.644 58.200 -0.188 0.000 1.011 322 S CB -0.987 62.265 63.200 0.087 0.000 0.852 322 S HN 0.551 nan 8.310 nan 0.000 0.457 323 F N 2.678 122.538 119.950 -0.150 0.000 2.113 323 F HA -0.124 4.403 4.527 -0.000 0.000 0.297 323 F C 1.855 177.580 175.800 -0.125 0.000 1.103 323 F CA 1.544 59.469 58.000 -0.124 0.000 1.248 323 F CB -0.301 38.651 39.000 -0.082 0.000 0.999 323 F HN 0.087 nan 8.300 nan 0.000 0.475 324 D N 0.161 120.598 120.400 0.062 0.000 2.224 324 D HA -0.104 4.536 4.640 -0.000 0.000 0.205 324 D C 1.916 178.157 176.300 -0.099 0.000 0.965 324 D CA 1.041 55.046 54.000 0.009 0.000 0.852 324 D CB -0.123 40.731 40.800 0.089 0.000 0.947 324 D HN 0.350 nan 8.370 nan 0.000 0.494 325 I N 0.423 120.815 120.570 -0.297 0.000 3.883 325 I HA 0.129 4.299 4.170 -0.000 0.000 0.326 325 I C 1.889 177.846 176.117 -0.266 0.000 1.283 325 I CA -0.105 60.991 61.300 -0.340 0.000 1.161 325 I CB -0.109 37.410 38.000 -0.801 0.000 1.012 325 I HN -0.181 nan 8.210 nan 0.000 0.421 326 A N 0.444 123.129 122.820 -0.225 0.000 1.896 326 A HA -0.335 3.985 4.320 -0.000 0.000 0.220 326 A C 2.243 179.805 177.584 -0.038 0.000 1.206 326 A CA 2.372 54.369 52.037 -0.066 0.000 0.647 326 A CB -0.759 18.163 19.000 -0.130 0.000 0.828 326 A HN 0.487 nan 8.150 nan 0.000 0.455 327 E N -0.023 120.130 120.200 -0.079 0.000 2.085 327 E HA -0.203 4.147 4.350 -0.000 0.000 0.194 327 E C 1.934 178.469 176.600 -0.109 0.000 0.994 327 E CA 2.033 58.392 56.400 -0.068 0.000 0.801 327 E CB -0.277 29.389 29.700 -0.057 0.000 0.743 327 E HN 0.760 nan 8.360 nan 0.000 0.453 328 E N -0.568 119.567 120.200 -0.109 0.000 2.112 328 E HA -0.046 4.303 4.350 -0.000 0.000 0.190 328 E C 2.011 178.517 176.600 -0.156 0.000 0.979 328 E CA 0.681 57.020 56.400 -0.102 0.000 0.814 328 E CB -0.136 29.531 29.700 -0.054 0.000 0.762 328 E HN 0.356 nan 8.360 nan 0.000 0.460 329 A N 1.650 124.345 122.820 -0.208 0.000 2.019 329 A HA -0.168 4.151 4.320 -0.000 0.000 0.219 329 A C 2.299 179.613 177.584 -0.451 0.000 1.164 329 A CA 1.613 53.501 52.037 -0.248 0.000 0.644 329 A CB -0.530 18.346 19.000 -0.205 0.000 0.805 329 A HN 0.304 nan 8.150 nan 0.000 0.449 330 S N -0.118 115.168 115.700 -0.689 0.000 2.447 330 S HA -0.091 4.379 4.470 -0.000 0.000 0.233 330 S C 1.421 175.765 174.600 -0.427 0.000 1.006 330 S CA 1.305 58.920 58.200 -0.975 0.000 0.957 330 S CB -0.267 62.458 63.200 -0.793 0.000 0.773 330 S HN 0.638 nan 8.310 nan 0.000 0.507 331 K N 1.126 121.369 120.400 -0.262 0.000 2.404 331 K HA 0.270 4.590 4.320 -0.000 0.000 0.194 331 K C 0.156 176.693 176.600 -0.105 0.000 1.023 331 K CA 0.117 56.318 56.287 -0.145 0.000 1.094 331 K CB 0.640 33.081 32.500 -0.098 0.000 0.841 331 K HN 0.508 nan 8.250 nan 0.000 0.523 332 V N -4.161 115.682 119.914 -0.118 0.000 3.130 332 V HA 0.209 4.329 4.120 -0.000 0.000 0.310 332 V C 1.100 177.159 176.094 -0.057 0.000 1.158 332 V CA -1.330 60.929 62.300 -0.068 0.000 1.029 332 V CB 1.219 33.016 31.823 -0.043 0.000 1.057 332 V HN 0.128 nan 8.190 nan 0.000 0.436 333 c N 1.722 120.300 118.600 -0.036 0.000 2.429 333 c HA 0.314 4.883 4.570 -0.000 0.000 0.277 333 c C 0.625 174.712 174.090 -0.006 0.000 1.262 333 c CA 0.954 57.270 56.329 -0.023 0.000 1.733 333 c CB -1.376 41.088 42.510 -0.077 0.000 2.010 333 c HN 0.694 nan 8.230 nan 0.000 0.483 334 L N -0.150 121.078 121.223 0.009 0.000 2.506 334 L HA 0.619 4.958 4.340 -0.000 0.000 0.257 334 L C -0.714 176.214 176.870 0.097 0.000 0.964 334 L CA -0.316 54.564 54.840 0.068 0.000 0.836 334 L CB 1.831 43.949 42.059 0.100 0.000 1.384 334 L HN 0.144 nan 8.230 nan 0.000 0.410 335 A N 0.690 123.600 122.820 0.150 0.000 2.343 335 A HA 0.751 5.071 4.320 -0.000 0.000 0.316 335 A C -1.641 176.144 177.584 0.334 0.000 1.104 335 A CA -0.313 51.848 52.037 0.208 0.000 0.768 335 A CB 1.005 20.074 19.000 0.116 0.000 1.213 335 A HN 0.783 nan 8.150 nan 0.000 0.456 336 H N 1.106 120.280 119.070 0.175 0.000 2.679 336 H HA 0.620 5.176 4.556 -0.000 0.000 0.360 336 H C -1.369 173.824 175.328 -0.226 0.000 1.105 336 H CA -0.494 55.534 56.048 -0.033 0.000 1.196 336 H CB 1.520 31.227 29.762 -0.092 0.000 1.636 336 H HN 0.657 nan 8.280 nan 0.000 0.531 337 L N 5.126 125.768 121.223 -0.969 0.000 2.307 337 L HA 0.487 4.827 4.340 -0.000 0.000 0.284 337 L C -1.726 174.658 176.870 -0.810 0.000 1.023 337 L CA -0.169 54.088 54.840 -0.971 0.000 0.810 337 L CB 0.241 41.313 42.059 -1.646 0.000 1.231 337 L HN 0.521 nan 8.230 nan 0.000 0.423 338 F N 3.699 123.436 119.950 -0.354 0.000 2.426 338 F HA 0.662 5.189 4.527 -0.001 0.000 0.348 338 F C 0.595 176.279 175.800 -0.193 0.000 1.124 338 F CA -0.220 57.575 58.000 -0.343 0.000 1.008 338 F CB 2.051 40.570 39.000 -0.801 0.000 1.139 338 F HN 0.570 nan 8.300 nan 0.000 0.452 339 T N 1.901 116.560 114.554 0.174 0.000 2.831 339 T HA 0.453 4.803 4.350 -0.000 0.000 0.287 339 T C -2.029 172.915 174.700 0.406 0.000 1.070 339 T CA -0.438 61.819 62.100 0.262 0.000 1.010 339 T CB 1.105 70.013 68.868 0.067 0.000 1.264 339 T HN 0.417 nan 8.240 nan 0.000 0.532 340 Y N 1.806 122.166 120.300 0.100 0.000 2.592 340 Y HA 0.525 5.075 4.550 -0.000 0.000 0.354 340 Y C -0.640 175.157 175.900 -0.171 0.000 1.063 340 Y CA -0.401 57.693 58.100 -0.009 0.000 1.205 340 Y CB 0.447 38.913 38.460 0.010 0.000 1.106 340 Y HN 0.543 nan 8.280 nan 0.000 0.649 341 Q N 2.214 121.739 119.800 -0.458 0.000 2.347 341 Q HA 0.220 4.560 4.340 -0.000 0.000 0.271 341 Q C -1.472 174.054 176.000 -0.790 0.000 1.064 341 Q CA -1.026 54.422 55.803 -0.591 0.000 0.800 341 Q CB 2.186 30.513 28.738 -0.685 0.000 1.304 341 Q HN 0.347 nan 8.270 nan 0.000 0.438 342 D N 2.617 122.682 120.400 -0.557 0.000 2.517 342 D HA 0.143 4.783 4.640 -0.000 0.000 0.220 342 D C -0.851 175.256 176.300 -0.321 0.000 1.158 342 D CA -0.183 53.552 54.000 -0.442 0.000 0.992 342 D CB -0.123 40.484 40.800 -0.320 0.000 1.058 342 D HN 0.203 nan 8.370 nan 0.000 0.516 343 F N 1.320 121.186 119.950 -0.140 0.000 2.563 343 F HA 0.054 4.581 4.527 -0.001 0.000 0.363 343 F C 1.458 177.179 175.800 -0.132 0.000 1.123 343 F CA -0.546 57.398 58.000 -0.093 0.000 1.307 343 F CB 0.149 39.106 39.000 -0.072 0.000 1.115 343 F HN 0.214 nan 8.300 nan 0.000 0.592 344 D N 2.581 123.061 120.400 0.134 0.000 2.488 344 D HA 0.017 4.656 4.640 -0.000 0.000 0.238 344 D C 0.505 176.808 176.300 0.006 0.000 1.138 344 D CA 0.596 54.617 54.000 0.035 0.000 0.873 344 D CB 0.258 41.085 40.800 0.045 0.000 1.183 344 D HN 0.597 nan 8.370 nan 0.000 0.458 345 M N 2.599 122.186 119.600 -0.022 0.000 2.818 345 M HA -0.231 4.248 4.480 -0.000 0.000 0.204 345 M C 0.970 177.275 176.300 0.008 0.000 0.552 345 M CA 0.770 56.089 55.300 0.031 0.000 0.687 345 M CB -1.805 30.820 32.600 0.042 0.000 2.512 345 M HN 0.825 nan 8.290 nan 0.000 0.563 346 G N -0.693 108.009 108.800 -0.163 0.000 2.157 346 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.248 346 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.248 346 G C 0.018 174.889 174.900 -0.048 0.000 0.979 346 G CA 0.393 45.383 45.100 -0.184 0.000 0.650 346 G HN 0.492 nan 8.290 nan 0.000 0.529 347 T N 0.666 115.217 114.554 -0.004 0.000 2.902 347 T HA 0.416 4.766 4.350 -0.000 0.000 0.301 347 T C 1.726 176.503 174.700 0.128 0.000 1.012 347 T CA 0.690 62.807 62.100 0.028 0.000 1.151 347 T CB 0.976 69.826 68.868 -0.029 0.000 0.946 347 T HN 0.281 nan 8.240 nan 0.000 0.542 348 L N 2.053 123.327 121.223 0.085 0.000 2.717 348 L HA 0.445 4.785 4.340 -0.000 0.000 0.239 348 L C 1.246 178.206 176.870 0.150 0.000 1.086 348 L CA -0.129 54.796 54.840 0.142 0.000 0.897 348 L CB 0.371 42.471 42.059 0.069 0.000 1.214 348 L HN 0.768 nan 8.230 nan 0.000 0.508 349 G N -0.195 108.625 108.800 0.034 0.000 2.559 349 G HA2 0.582 4.542 3.960 -0.000 0.000 0.291 349 G HA3 0.582 4.542 3.960 -0.000 0.000 0.291 349 G C -2.448 172.413 174.900 -0.065 0.000 1.424 349 G CA -0.323 44.775 45.100 -0.002 0.000 0.786 349 G HN -0.195 nan 8.290 nan 0.000 0.485 350 L N -0.431 120.738 121.223 -0.090 0.000 2.556 350 L HA 0.924 5.263 4.340 -0.000 0.000 0.257 350 L C -0.666 176.123 176.870 -0.134 0.000 0.955 350 L CA 0.076 54.837 54.840 -0.132 0.000 0.850 350 L CB 2.038 43.936 42.059 -0.268 0.000 1.398 350 L HN 1.853 nan 8.230 nan 0.000 0.412 351 A N 2.125 124.843 122.820 -0.170 0.000 2.605 351 A HA 0.649 4.969 4.320 -0.000 0.000 0.294 351 A C -2.134 175.305 177.584 -0.242 0.000 1.062 351 A CA -0.515 51.431 52.037 -0.152 0.000 0.682 351 A CB 0.708 19.794 19.000 0.144 0.000 1.278 351 A HN 0.486 nan 8.150 nan 0.000 0.410 352 Y N 0.635 120.953 120.300 0.029 0.000 2.377 352 Y HA 0.380 4.930 4.550 -0.000 0.000 0.330 352 Y C 0.774 176.691 175.900 0.028 0.000 1.108 352 Y CA -0.028 58.073 58.100 0.002 0.000 1.308 352 Y CB 0.941 39.416 38.460 0.026 0.000 1.216 352 Y HN 0.392 nan 8.280 nan 0.000 0.518 353 V N 4.399 124.393 119.914 0.134 0.000 2.488 353 V HA 0.330 4.450 4.120 -0.000 0.000 0.277 353 V C 0.886 177.039 176.094 0.098 0.000 1.046 353 V CA -0.448 61.916 62.300 0.106 0.000 0.986 353 V CB 0.474 32.317 31.823 0.032 0.000 0.989 353 V HN 0.982 nan 8.190 nan 0.000 0.475 354 G N 3.207 112.064 108.800 0.095 0.000 0.000 354 G HA2 0.536 4.496 3.960 -0.000 0.000 0.000 354 G HA3 0.536 4.496 3.960 -0.000 0.000 0.000 354 G C -0.219 174.677 174.900 -0.006 0.000 0.000 354 G CA 0.046 45.166 45.100 0.035 0.000 0.000 354 G HN 0.934 nan 8.290 nan 0.000 0.000 355 S N -1.215 114.455 115.700 -0.050 0.000 2.565 355 S HA 0.513 4.983 4.470 -0.000 0.000 0.274 355 S C -2.255 172.280 174.600 -0.109 0.000 1.144 355 S CA -0.597 57.560 58.200 -0.071 0.000 0.849 355 S CB 2.180 65.344 63.200 -0.061 0.000 1.103 355 S HN 0.304 nan 8.310 nan 0.000 0.455 356 P HA 0.008 nan 4.420 nan 0.000 0.229 356 P C -0.111 177.109 177.300 -0.133 0.000 1.160 356 P CA 0.276 63.285 63.100 -0.151 0.000 0.777 356 P CB -0.055 31.546 31.700 -0.165 0.000 0.814 357 R N 0.320 120.752 120.500 -0.113 0.000 2.484 357 R HA 0.260 4.599 4.340 -0.000 0.000 0.293 357 R C 1.636 177.863 176.300 -0.121 0.000 1.023 357 R CA 0.110 56.145 56.100 -0.108 0.000 1.037 357 R CB 0.235 30.477 30.300 -0.096 0.000 0.951 357 R HN 0.023 nan 8.270 nan 0.000 0.418 358 A N 3.564 126.315 122.820 -0.115 0.000 1.933 358 A HA -0.186 4.134 4.320 -0.000 0.000 0.218 358 A C 1.326 178.819 177.584 -0.151 0.000 1.175 358 A CA 1.301 53.267 52.037 -0.118 0.000 0.628 358 A CB -0.155 18.788 19.000 -0.095 0.000 0.814 358 A HN 0.655 nan 8.150 nan 0.000 0.444 359 N N 0.188 118.795 118.700 -0.155 0.000 2.515 359 N HA 0.022 4.762 4.740 -0.000 0.000 0.191 359 N C 0.407 175.715 175.510 -0.337 0.000 1.182 359 N CA 0.504 53.426 53.050 -0.213 0.000 0.879 359 N CB -0.231 38.176 38.487 -0.135 0.000 0.984 359 N HN 0.359 nan 8.380 nan 0.000 0.453 360 S N -0.412 115.126 115.700 -0.270 0.000 2.565 360 S HA 0.125 4.595 4.470 -0.000 0.000 0.274 360 S C 0.890 175.286 174.600 -0.339 0.000 1.309 360 S CA -0.394 57.657 58.200 -0.247 0.000 1.043 360 S CB 0.757 63.877 63.200 -0.133 0.000 0.939 360 S HN 0.272 nan 8.310 nan 0.000 0.504 361 H N 2.909 121.924 119.070 -0.091 0.000 2.422 361 H HA 0.227 4.782 4.556 -0.000 0.000 0.303 361 H C 1.456 176.737 175.328 -0.080 0.000 1.033 361 H CA 0.622 56.616 56.048 -0.090 0.000 1.335 361 H CB -0.700 28.960 29.762 -0.170 0.000 1.458 361 H HN 0.705 nan 8.280 nan 0.000 0.556 362 G N 0.101 108.910 108.800 0.015 0.000 2.636 362 G HA2 0.359 4.319 3.960 -0.000 0.000 0.246 362 G HA3 0.359 4.319 3.960 -0.000 0.000 0.246 362 G C 0.457 175.400 174.900 0.072 0.000 1.216 362 G CA 0.609 45.721 45.100 0.019 0.000 0.854 362 G HN 0.632 nan 8.290 nan 0.000 0.572 363 G N -1.516 107.368 108.800 0.140 0.000 2.693 363 G HA2 0.143 4.103 3.960 -0.000 0.000 0.226 363 G HA3 0.143 4.103 3.960 -0.000 0.000 0.226 363 G C 0.360 175.300 174.900 0.066 0.000 1.354 363 G CA 0.420 45.591 45.100 0.118 0.000 0.873 363 G HN 2.216 nan 8.290 nan 0.000 0.562 364 V N -2.617 117.297 119.914 0.000 0.000 2.843 364 V HA 0.332 4.451 4.120 -0.000 0.000 0.305 364 V C 1.325 177.421 176.094 0.003 0.000 1.120 364 V CA 0.079 62.359 62.300 -0.034 0.000 1.254 364 V CB -0.592 31.146 31.823 -0.142 0.000 0.901 364 V HN 2.506 nan 8.190 nan 0.000 0.503 365 c N 4.663 123.281 118.600 0.031 0.000 0.923 365 c HA -0.052 4.518 4.570 -0.000 0.000 0.148 365 c C -1.652 172.469 174.090 0.052 0.000 0.362 365 c CA -0.339 56.011 56.329 0.034 0.000 2.023 365 c CB -1.605 40.912 42.510 0.012 0.000 2.784 365 c HN 1.150 nan 8.230 nan 0.000 0.900 366 P HA 0.344 nan 4.420 nan 0.000 0.276 366 P C -0.755 176.706 177.300 0.268 0.000 1.264 366 P CA 0.430 63.612 63.100 0.137 0.000 0.769 366 P CB 0.896 32.511 31.700 -0.142 0.000 0.840 367 K N 3.528 124.136 120.400 0.347 0.000 2.572 367 K HA 0.553 4.873 4.320 -0.000 0.000 0.244 367 K C -0.414 176.376 176.600 0.317 0.000 0.965 367 K CA -0.692 55.760 56.287 0.275 0.000 0.943 367 K CB 0.698 33.260 32.500 0.103 0.000 1.154 367 K HN 0.457 nan 8.250 nan 0.000 0.447 368 A N 3.434 126.334 122.820 0.132 0.000 2.520 368 A HA 0.296 4.616 4.320 -0.000 0.000 0.235 368 A C -0.896 176.641 177.584 -0.079 0.000 1.065 368 A CA 0.261 52.086 52.037 -0.354 0.000 0.764 368 A CB -0.222 18.562 19.000 -0.359 0.000 1.002 368 A HN 0.775 nan 8.150 nan 0.000 0.502 369 Y N 1.450 121.507 120.300 -0.405 0.000 2.332 369 Y HA 0.504 5.054 4.550 -0.000 0.000 0.325 369 Y C -0.875 174.879 175.900 -0.242 0.000 1.054 369 Y CA -1.250 56.632 58.100 -0.364 0.000 1.119 369 Y CB 0.305 38.293 38.460 -0.786 0.000 1.168 369 Y HN 0.734 nan 8.280 nan 0.000 0.439 370 Y N 3.877 123.912 120.300 -0.441 0.000 2.788 370 Y HA 0.250 4.800 4.550 -0.000 0.000 0.341 370 Y C 0.271 175.824 175.900 -0.577 0.000 1.258 370 Y CA 1.290 59.135 58.100 -0.426 0.000 1.503 370 Y CB 0.823 39.159 38.460 -0.206 0.000 1.325 370 Y HN 0.762 nan 8.280 nan 0.000 0.614 371 S N 7.396 122.422 115.700 -1.123 0.000 2.718 371 S HA 0.356 4.825 4.470 -0.000 0.000 0.294 371 S C -1.868 172.275 174.600 -0.763 0.000 1.157 371 S CA -1.669 56.081 58.200 -0.751 0.000 1.121 371 S CB 1.070 63.973 63.200 -0.495 0.000 1.015 371 S HN 0.586 nan 8.310 nan 0.000 0.479 372 P HA -0.171 nan 4.420 nan 0.000 0.218 372 P C 0.556 177.796 177.300 -0.100 0.000 1.165 372 P CA 0.915 63.973 63.100 -0.070 0.000 0.922 372 P CB 0.073 31.796 31.700 0.039 0.000 0.794 373 V N -1.172 118.690 119.914 -0.086 0.000 2.555 373 V HA 0.435 4.555 4.120 -0.000 0.000 0.286 373 V C 1.287 177.394 176.094 0.022 0.000 1.044 373 V CA 1.177 63.455 62.300 -0.037 0.000 1.026 373 V CB -0.102 31.686 31.823 -0.058 0.000 0.981 373 V HN 0.658 nan 8.190 nan 0.000 0.480 374 G N 5.244 114.088 108.800 0.074 0.000 2.232 374 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.226 374 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.226 374 G C 0.444 175.342 174.900 -0.003 0.000 0.996 374 G CA 0.512 45.722 45.100 0.183 0.000 0.626 374 G HN 1.721 nan 8.290 nan 0.000 0.509 375 K N -0.108 120.247 120.400 -0.076 0.000 3.689 375 K HA -0.197 4.123 4.320 -0.000 0.000 0.276 375 K C 0.260 176.803 176.600 -0.094 0.000 0.932 375 K CA 2.234 58.497 56.287 -0.041 0.000 0.758 375 K CB -1.618 30.909 32.500 0.044 0.000 1.500 375 K HN 1.523 nan 8.250 nan 0.000 0.448 376 K N -0.484 119.734 120.400 -0.303 0.000 2.658 376 K HA 0.446 4.766 4.320 -0.000 0.000 0.293 376 K C -1.167 175.190 176.600 -0.405 0.000 1.026 376 K CA -1.206 54.929 56.287 -0.253 0.000 0.871 376 K CB 0.764 33.089 32.500 -0.293 0.000 1.524 376 K HN -0.015 nan 8.250 nan 0.000 0.400 377 N N 0.972 119.510 118.700 -0.270 0.000 2.487 377 N HA 0.515 5.255 4.740 -0.000 0.000 0.292 377 N C -0.468 174.739 175.510 -0.505 0.000 1.108 377 N CA -0.516 52.303 53.050 -0.385 0.000 0.956 377 N CB 1.341 39.651 38.487 -0.296 0.000 1.176 377 N HN 0.630 nan 8.380 nan 0.000 0.484 378 I N -1.680 118.501 120.570 -0.649 0.000 2.957 378 I HA 0.614 4.783 4.170 -0.000 0.000 0.310 378 I C -1.340 174.400 176.117 -0.628 0.000 1.063 378 I CA -0.875 60.133 61.300 -0.487 0.000 1.033 378 I CB 1.655 39.471 38.000 -0.306 0.000 1.230 378 I HN 0.247 nan 8.210 nan 0.000 0.447 379 Y N 2.227 122.478 120.300 -0.082 0.000 2.462 379 Y HA 0.527 5.076 4.550 -0.001 0.000 0.346 379 Y C 0.158 176.021 175.900 -0.061 0.000 0.976 379 Y CA -0.899 57.182 58.100 -0.031 0.000 1.044 379 Y CB 2.007 40.445 38.460 -0.037 0.000 1.230 379 Y HN 0.395 nan 8.280 nan 0.000 0.455 380 L N 2.746 123.988 121.223 0.031 0.000 2.728 380 L HA 0.141 4.480 4.340 -0.000 0.000 0.235 380 L C 0.457 177.368 176.870 0.069 0.000 1.197 380 L CA -0.075 54.650 54.840 -0.191 0.000 0.992 380 L CB -0.311 41.424 42.059 -0.541 0.000 1.263 380 L HN 0.625 nan 8.230 nan 0.000 0.484 381 N N 0.261 119.050 118.700 0.148 0.000 3.259 381 N HA 0.025 4.764 4.740 -0.000 0.000 0.308 381 N C -0.257 175.373 175.510 0.200 0.000 1.334 381 N CA -0.083 53.062 53.050 0.158 0.000 1.202 381 N CB 0.119 38.668 38.487 0.103 0.000 1.485 381 N HN 0.207 nan 8.380 nan 0.000 0.549 382 S N -1.880 114.005 115.700 0.309 0.000 2.661 382 S HA 0.961 5.431 4.470 -0.000 0.000 0.285 382 S C -0.163 174.597 174.600 0.267 0.000 1.138 382 S CA -0.611 57.781 58.200 0.320 0.000 0.855 382 S CB 2.182 65.586 63.200 0.339 0.000 1.136 382 S HN 0.517 nan 8.310 nan 0.000 0.484 383 G N -0.349 108.533 108.800 0.137 0.000 2.576 383 G HA2 0.624 4.584 3.960 -0.000 0.000 0.290 383 G HA3 0.624 4.584 3.960 -0.000 0.000 0.290 383 G C -1.915 172.615 174.900 -0.618 0.000 1.442 383 G CA -0.408 44.653 45.100 -0.065 0.000 0.792 383 G HN 1.559 nan 8.290 nan 0.000 0.491 384 L N -2.564 118.271 121.223 -0.647 0.000 2.469 384 L HA 0.992 5.331 4.340 -0.000 0.000 0.256 384 L C -0.563 176.026 176.870 -0.468 0.000 1.006 384 L CA -0.795 53.516 54.840 -0.881 0.000 0.832 384 L CB 1.860 43.578 42.059 -0.569 0.000 1.421 384 L HN 0.512 nan 8.230 nan 0.000 0.410 385 T N 0.717 115.017 114.554 -0.424 0.000 2.886 385 T HA 0.659 5.009 4.350 -0.000 0.000 0.292 385 T C -1.014 173.727 174.700 0.069 0.000 1.012 385 T CA -0.534 61.531 62.100 -0.058 0.000 0.982 385 T CB 1.640 70.509 68.868 0.001 0.000 1.018 385 T HN 0.827 nan 8.240 nan 0.000 0.451 386 S N 1.054 116.871 115.700 0.195 0.000 2.482 386 S HA 0.533 5.003 4.470 -0.000 0.000 0.303 386 S C 0.851 175.565 174.600 0.190 0.000 1.091 386 S CA -0.592 57.712 58.200 0.173 0.000 1.057 386 S CB 0.901 64.121 63.200 0.034 0.000 1.031 386 S HN 0.831 nan 8.310 nan 0.000 0.485 387 T N 1.088 115.800 114.554 0.265 0.000 3.223 387 T HA 0.366 4.716 4.350 -0.000 0.000 0.259 387 T C 0.095 174.828 174.700 0.055 0.000 1.015 387 T CA -0.348 61.910 62.100 0.262 0.000 0.908 387 T CB -0.339 68.787 68.868 0.429 0.000 1.054 387 T HN 0.485 nan 8.240 nan 0.000 0.567 388 K N 1.148 121.378 120.400 -0.282 0.000 2.345 388 K HA 0.582 4.902 4.320 -0.000 0.000 0.255 388 K C -1.714 174.675 176.600 -0.352 0.000 0.934 388 K CA -0.749 55.184 56.287 -0.589 0.000 0.801 388 K CB 1.165 32.846 32.500 -1.367 0.000 1.137 388 K HN 0.121 nan 8.250 nan 0.000 0.424 389 N N 2.649 121.209 118.700 -0.234 0.000 2.455 389 N HA 0.210 4.949 4.740 -0.000 0.000 0.285 389 N C -1.759 173.694 175.510 -0.096 0.000 1.080 389 N CA -0.259 52.659 53.050 -0.219 0.000 0.932 389 N CB 0.525 38.949 38.487 -0.104 0.000 1.610 389 N HN 0.678 nan 8.380 nan 0.000 0.493 390 Y N 2.001 122.256 120.300 -0.074 0.000 3.125 390 Y HA -0.221 4.329 4.550 -0.000 0.000 0.200 390 Y C 1.490 177.351 175.900 -0.065 0.000 1.373 390 Y CA 1.090 59.157 58.100 -0.054 0.000 1.180 390 Y CB -1.443 36.999 38.460 -0.029 0.000 1.381 390 Y HN 0.959 nan 8.280 nan 0.000 0.501 391 G N -0.354 108.432 108.800 -0.024 0.000 2.175 391 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.265 391 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.265 391 G C 0.159 175.040 174.900 -0.031 0.000 0.979 391 G CA 0.868 45.941 45.100 -0.044 0.000 0.663 391 G HN 0.508 nan 8.290 nan 0.000 0.533 392 K N -0.609 119.777 120.400 -0.024 0.000 2.480 392 K HA 0.571 4.891 4.320 -0.000 0.000 0.258 392 K C -0.445 176.168 176.600 0.021 0.000 0.990 392 K CA -0.769 55.531 56.287 0.021 0.000 0.857 392 K CB 1.490 34.020 32.500 0.050 0.000 1.384 392 K HN 0.014 nan 8.250 nan 0.000 0.446 393 T N 2.424 117.047 114.554 0.115 0.000 2.851 393 T HA 0.206 4.556 4.350 -0.000 0.000 0.298 393 T C 0.682 175.449 174.700 0.112 0.000 0.977 393 T CA -0.479 61.728 62.100 0.179 0.000 1.126 393 T CB -0.155 68.828 68.868 0.193 0.000 0.916 393 T HN 0.442 nan 8.240 nan 0.000 0.529 394 I N 1.320 121.958 120.570 0.112 0.000 3.004 394 I HA 0.380 4.550 4.170 -0.000 0.000 0.287 394 I C 0.236 176.425 176.117 0.120 0.000 1.144 394 I CA -0.947 60.417 61.300 0.106 0.000 1.353 394 I CB 0.295 38.360 38.000 0.109 0.000 1.417 394 I HN 0.428 nan 8.210 nan 0.000 0.602 395 L N 2.876 124.159 121.223 0.100 0.000 2.467 395 L HA 0.083 4.423 4.340 -0.000 0.000 0.270 395 L C 1.677 178.624 176.870 0.127 0.000 1.205 395 L CA -0.150 54.747 54.840 0.096 0.000 0.828 395 L CB 0.395 42.492 42.059 0.063 0.000 1.101 395 L HN 0.781 nan 8.230 nan 0.000 0.479 396 T N 0.193 114.825 114.554 0.129 0.000 2.720 396 T HA -0.180 4.170 4.350 -0.000 0.000 0.268 396 T C 1.688 176.448 174.700 0.101 0.000 1.037 396 T CA 1.912 64.100 62.100 0.148 0.000 1.144 396 T CB -0.157 68.777 68.868 0.110 0.000 0.864 396 T HN 0.674 nan 8.240 nan 0.000 0.444 397 K N 1.435 121.874 120.400 0.066 0.000 2.211 397 K HA -0.024 4.296 4.320 -0.000 0.000 0.203 397 K C 1.873 178.507 176.600 0.058 0.000 1.050 397 K CA 1.286 57.599 56.287 0.044 0.000 0.945 397 K CB -0.103 32.407 32.500 0.017 0.000 0.732 397 K HN 0.353 nan 8.250 nan 0.000 0.451 398 E N 1.008 121.254 120.200 0.076 0.000 2.112 398 E HA -0.071 4.279 4.350 -0.000 0.000 0.190 398 E C 2.193 178.866 176.600 0.122 0.000 0.979 398 E CA 0.804 57.254 56.400 0.083 0.000 0.814 398 E CB -0.097 29.652 29.700 0.082 0.000 0.762 398 E HN 0.484 nan 8.360 nan 0.000 0.460 399 A N 1.958 124.878 122.820 0.167 0.000 1.908 399 A HA -0.239 4.080 4.320 -0.000 0.000 0.218 399 A C 1.649 179.360 177.584 0.213 0.000 1.181 399 A CA 1.873 54.053 52.037 0.239 0.000 0.627 399 A CB -0.426 18.777 19.000 0.338 0.000 0.818 399 A HN 0.088 nan 8.150 nan 0.000 0.445 400 D N 0.112 120.601 120.400 0.148 0.000 2.117 400 D HA -0.121 4.519 4.640 -0.000 0.000 0.197 400 D C 1.909 178.281 176.300 0.120 0.000 0.987 400 D CA 1.107 55.178 54.000 0.118 0.000 0.829 400 D CB -0.395 40.445 40.800 0.067 0.000 0.961 400 D HN 0.474 nan 8.370 nan 0.000 0.460 401 L N 0.197 121.478 121.223 0.097 0.000 2.093 401 L HA -0.129 4.210 4.340 -0.000 0.000 0.208 401 L C 2.516 179.462 176.870 0.126 0.000 1.085 401 L CA 0.510 55.400 54.840 0.084 0.000 0.755 401 L CB -0.359 41.733 42.059 0.055 0.000 0.904 401 L HN -0.055 nan 8.230 nan 0.000 0.435 402 V N -0.522 119.471 119.914 0.132 0.000 2.295 402 V HA -0.286 3.834 4.120 -0.000 0.000 0.246 402 V C 2.541 178.756 176.094 0.202 0.000 1.049 402 V CA 2.440 64.825 62.300 0.140 0.000 1.024 402 V CB -0.782 31.128 31.823 0.145 0.000 0.648 402 V HN 0.474 nan 8.190 nan 0.000 0.447 403 T N -0.693 113.981 114.554 0.200 0.000 2.821 403 T HA -0.170 4.180 4.350 -0.000 0.000 0.267 403 T C 1.944 176.736 174.700 0.153 0.000 1.046 403 T CA 1.886 64.069 62.100 0.138 0.000 1.139 403 T CB -0.360 68.609 68.868 0.168 0.000 0.871 403 T HN 0.541 nan 8.240 nan 0.000 0.454 404 T N 0.667 115.346 114.554 0.209 0.000 2.708 404 T HA -0.154 4.196 4.350 -0.000 0.000 0.266 404 T C 1.738 176.630 174.700 0.321 0.000 1.037 404 T CA 1.726 64.007 62.100 0.302 0.000 1.146 404 T CB -0.423 68.539 68.868 0.157 0.000 0.865 404 T HN 0.616 nan 8.240 nan 0.000 0.435 405 H N 1.036 120.180 119.070 0.124 0.000 2.293 405 H HA -0.070 4.486 4.556 -0.000 0.000 0.300 405 H C 2.339 177.731 175.328 0.107 0.000 1.082 405 H CA 1.656 57.755 56.048 0.086 0.000 1.308 405 H CB 0.132 29.937 29.762 0.073 0.000 1.375 405 H HN 0.145 nan 8.280 nan 0.000 0.495 406 E N 0.270 120.706 120.200 0.394 0.000 2.072 406 E HA -0.120 4.230 4.350 -0.000 0.000 0.191 406 E C 2.317 179.113 176.600 0.327 0.000 0.985 406 E CA 0.483 57.124 56.400 0.401 0.000 0.801 406 E CB -0.352 29.588 29.700 0.400 0.000 0.750 406 E HN 0.382 nan 8.360 nan 0.000 0.452 407 L N 0.662 122.038 121.223 0.255 0.000 2.191 407 L HA -0.040 4.300 4.340 -0.000 0.000 0.212 407 L C 2.253 179.370 176.870 0.411 0.000 1.103 407 L CA 1.649 56.645 54.840 0.261 0.000 0.769 407 L CB -1.287 40.802 42.059 0.050 0.000 0.908 407 L HN 0.161 nan 8.230 nan 0.000 0.438 408 G N -1.837 107.201 108.800 0.398 0.000 2.418 408 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.217 408 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.217 408 G C 1.539 176.574 174.900 0.225 0.000 1.158 408 G CA 0.534 45.855 45.100 0.368 0.000 0.771 408 G HN 0.406 nan 8.290 nan 0.000 0.545 409 H N 0.707 119.881 119.070 0.172 0.000 2.321 409 H HA -0.045 4.511 4.556 -0.000 0.000 0.300 409 H C 2.610 178.032 175.328 0.156 0.000 1.087 409 H CA 1.427 57.533 56.048 0.097 0.000 1.319 409 H CB -0.518 29.275 29.762 0.052 0.000 1.379 409 H HN 0.431 nan 8.280 nan 0.000 0.501 410 N N -0.093 118.825 118.700 0.364 0.000 2.149 410 N HA -0.157 4.583 4.740 -0.000 0.000 0.188 410 N C 1.143 176.809 175.510 0.260 0.000 1.019 410 N CA 0.677 53.908 53.050 0.301 0.000 0.857 410 N CB -0.156 38.527 38.487 0.326 0.000 0.997 410 N HN 0.094 nan 8.380 nan 0.000 0.426 411 F N -0.331 119.684 119.950 0.109 0.000 2.802 411 F HA 0.151 4.678 4.527 -0.000 0.000 0.300 411 F C 1.817 177.586 175.800 -0.051 0.000 1.168 411 F CA 0.593 58.614 58.000 0.036 0.000 1.433 411 F CB 0.215 39.227 39.000 0.019 0.000 1.115 411 F HN 0.112 nan 8.300 nan 0.000 0.582 412 G N -0.709 108.173 108.800 0.138 0.000 2.229 412 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.189 412 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.189 412 G C 0.312 175.247 174.900 0.060 0.000 1.000 412 G CA -0.324 44.807 45.100 0.052 0.000 0.663 412 G HN 0.535 nan 8.290 nan 0.000 0.493 413 A N 0.789 123.661 122.820 0.087 0.000 2.409 413 A HA 0.642 4.961 4.320 -0.000 0.000 0.262 413 A C 0.570 178.222 177.584 0.114 0.000 1.113 413 A CA 0.030 52.111 52.037 0.073 0.000 0.790 413 A CB 0.422 19.466 19.000 0.074 0.000 1.046 413 A HN 0.322 nan 8.150 nan 0.000 0.496 414 E N 0.903 121.157 120.200 0.089 0.000 2.292 414 E HA 0.204 4.554 4.350 -0.000 0.000 0.258 414 E C -0.468 176.190 176.600 0.096 0.000 1.115 414 E CA -0.467 55.983 56.400 0.083 0.000 0.929 414 E CB 0.366 30.097 29.700 0.052 0.000 1.161 414 E HN 0.800 nan 8.360 nan 0.000 0.453 415 H N 0.417 119.585 119.070 0.163 0.000 2.871 415 H HA 0.002 4.557 4.556 -0.000 0.000 0.355 415 H C -0.251 175.128 175.328 0.086 0.000 1.092 415 H CA -0.206 55.907 56.048 0.108 0.000 1.420 415 H CB 0.509 30.330 29.762 0.097 0.000 1.400 415 H HN 0.144 nan 8.280 nan 0.000 0.604 416 D N 4.330 124.880 120.400 0.250 0.000 2.390 416 D HA 0.033 4.673 4.640 -0.000 0.000 0.249 416 D C -2.026 174.386 176.300 0.186 0.000 1.144 416 D CA -1.123 53.012 54.000 0.225 0.000 0.880 416 D CB 0.878 41.874 40.800 0.328 0.000 1.182 416 D HN 0.384 nan 8.370 nan 0.000 0.451 417 P HA 0.072 nan 4.420 nan 0.000 0.276 417 P C -0.453 176.944 177.300 0.161 0.000 1.264 417 P CA -0.323 62.853 63.100 0.127 0.000 0.769 417 P CB 0.622 32.382 31.700 0.099 0.000 0.840 418 D N 3.042 123.535 120.400 0.156 0.000 2.348 418 D HA 0.416 5.056 4.640 -0.000 0.000 0.253 418 D C 0.900 177.280 176.300 0.133 0.000 1.161 418 D CA 1.123 55.250 54.000 0.213 0.000 0.876 418 D CB 0.228 41.160 40.800 0.219 0.000 1.160 418 D HN 0.700 nan 8.370 nan 0.000 0.459 419 G N 2.765 111.638 108.800 0.122 0.000 2.796 419 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.571 419 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.571 419 G C -0.126 174.818 174.900 0.073 0.000 1.370 419 G CA -0.576 44.573 45.100 0.081 0.000 0.856 419 G HN 0.809 nan 8.290 nan 0.000 0.538 420 L N -0.042 121.214 121.223 0.055 0.000 3.677 420 L HA 0.150 4.490 4.340 -0.000 0.000 0.321 420 L C 1.036 177.939 176.870 0.056 0.000 0.979 420 L CA 1.366 56.235 54.840 0.048 0.000 1.067 420 L CB -1.293 40.789 42.059 0.038 0.000 1.664 420 L HN 2.120 nan 8.230 nan 0.000 0.412 421 A N 3.236 126.094 122.820 0.063 0.000 2.573 421 A HA 0.283 4.603 4.320 -0.000 0.000 0.312 421 A C 0.512 178.145 177.584 0.082 0.000 1.041 421 A CA -0.469 51.610 52.037 0.070 0.000 0.880 421 A CB 0.578 19.627 19.000 0.082 0.000 1.249 421 A HN 0.695 nan 8.150 nan 0.000 0.385 422 E N 0.391 120.635 120.200 0.074 0.000 2.526 422 E HA -0.035 4.315 4.350 -0.000 0.000 0.198 422 E C 0.593 177.283 176.600 0.150 0.000 1.091 422 E CA 0.937 57.394 56.400 0.094 0.000 0.880 422 E CB -0.380 29.364 29.700 0.074 0.000 0.873 422 E HN 0.477 nan 8.360 nan 0.000 0.527 423 c N 0.986 119.667 118.600 0.135 0.000 2.626 423 c HA 0.412 4.982 4.570 -0.000 0.000 0.266 423 c C 1.187 175.468 174.090 0.319 0.000 1.317 423 c CA 0.328 56.752 56.329 0.159 0.000 1.716 423 c CB -1.051 41.512 42.510 0.089 0.000 1.819 423 c HN 0.549 nan 8.230 nan 0.000 0.578 424 A N 0.725 123.691 122.820 0.244 0.000 3.409 424 A HA 0.526 4.846 4.320 -0.000 0.000 0.282 424 A C -2.675 174.926 177.584 0.028 0.000 1.064 424 A CA -0.599 51.531 52.037 0.155 0.000 0.889 424 A CB -0.051 19.072 19.000 0.206 0.000 1.251 424 A HN 0.225 nan 8.150 nan 0.000 0.538 425 P HA 0.103 nan 4.420 nan 0.000 0.271 425 P C -0.017 177.208 177.300 -0.126 0.000 1.238 425 P CA -0.121 62.949 63.100 -0.049 0.000 0.794 425 P CB 0.592 32.251 31.700 -0.067 0.000 0.959 426 N N 0.315 118.946 118.700 -0.115 0.000 2.447 426 N HA 0.045 4.785 4.740 -0.000 0.000 0.271 426 N C 1.170 176.564 175.510 -0.194 0.000 1.226 426 N CA -0.398 52.568 53.050 -0.141 0.000 0.980 426 N CB 0.224 38.654 38.487 -0.094 0.000 1.206 426 N HN 0.469 nan 8.380 nan 0.000 0.558 427 E N 0.603 120.671 120.200 -0.220 0.000 2.086 427 E HA -0.250 4.100 4.350 -0.000 0.000 0.205 427 E C 0.358 176.819 176.600 -0.231 0.000 1.027 427 E CA 1.930 58.153 56.400 -0.296 0.000 0.830 427 E CB 0.009 29.575 29.700 -0.223 0.000 0.751 427 E HN 0.450 nan 8.360 nan 0.000 0.456 428 D N -0.412 119.902 120.400 -0.144 0.000 2.312 428 D HA -0.086 4.553 4.640 -0.000 0.000 0.211 428 D C 1.027 177.274 176.300 -0.089 0.000 0.964 428 D CA 0.687 54.627 54.000 -0.100 0.000 0.877 428 D CB -0.010 40.750 40.800 -0.068 0.000 0.924 428 D HN 0.459 nan 8.370 nan 0.000 0.515 429 Q N -0.615 119.123 119.800 -0.103 0.000 2.246 429 Q HA 0.316 4.655 4.340 -0.000 0.000 0.202 429 Q C 0.994 176.928 176.000 -0.110 0.000 0.883 429 Q CA 0.220 55.974 55.803 -0.081 0.000 0.952 429 Q CB 1.052 29.755 28.738 -0.059 0.000 1.078 429 Q HN 0.232 nan 8.270 nan 0.000 0.493 430 G N -0.451 108.264 108.800 -0.142 0.000 2.231 430 G HA2 -0.110 3.849 3.960 -0.000 0.000 0.206 430 G HA3 -0.110 3.849 3.960 -0.000 0.000 0.206 430 G C 0.481 175.247 174.900 -0.224 0.000 0.996 430 G CA -0.396 44.610 45.100 -0.157 0.000 0.645 430 G HN 0.820 nan 8.290 nan 0.000 0.498 431 G N -0.460 108.166 108.800 -0.290 0.000 2.728 431 G HA2 0.089 4.049 3.960 -0.000 0.000 0.294 431 G HA3 0.089 4.049 3.960 -0.000 0.000 0.294 431 G C -0.198 174.487 174.900 -0.358 0.000 1.342 431 G CA 0.175 45.072 45.100 -0.339 0.000 0.866 431 G HN 0.897 nan 8.290 nan 0.000 0.534 432 K N -0.562 119.652 120.400 -0.310 0.000 2.168 432 K HA 0.510 4.830 4.320 -0.000 0.000 0.258 432 K C -0.126 176.318 176.600 -0.260 0.000 1.010 432 K CA -0.230 55.880 56.287 -0.294 0.000 0.929 432 K CB 0.544 32.799 32.500 -0.408 0.000 0.998 432 K HN 0.419 nan 8.250 nan 0.000 0.479 433 Y N -0.312 119.994 120.300 0.010 0.000 2.334 433 Y HA -0.016 4.534 4.550 -0.000 0.000 0.325 433 Y C 1.490 177.415 175.900 0.042 0.000 1.308 433 Y CA -0.240 57.870 58.100 0.017 0.000 1.389 433 Y CB 0.740 39.224 38.460 0.040 0.000 1.328 433 Y HN 0.302 nan 8.280 nan 0.000 0.532 434 V N 1.503 121.485 119.914 0.113 0.000 2.469 434 V HA -0.263 3.856 4.120 -0.000 0.000 0.251 434 V C 1.473 177.692 176.094 0.208 0.000 1.064 434 V CA 1.825 64.149 62.300 0.041 0.000 1.066 434 V CB -0.338 31.336 31.823 -0.248 0.000 0.667 434 V HN 0.704 nan 8.190 nan 0.000 0.461 435 M N -0.880 118.828 119.600 0.180 0.000 2.568 435 M HA 0.150 4.630 4.480 -0.000 0.000 0.226 435 M C 0.293 176.798 176.300 0.342 0.000 1.148 435 M CA -0.454 54.944 55.300 0.163 0.000 1.007 435 M CB -1.324 31.323 32.600 0.078 0.000 1.651 435 M HN 0.407 nan 8.290 nan 0.000 0.488 436 Y N 3.883 124.316 120.300 0.222 0.000 2.511 436 Y HA 0.091 4.641 4.550 -0.000 0.000 0.332 436 Y C -1.162 174.781 175.900 0.072 0.000 1.177 436 Y CA -1.372 56.811 58.100 0.139 0.000 1.422 436 Y CB 0.608 39.125 38.460 0.095 0.000 1.271 436 Y HN 0.098 nan 8.280 nan 0.000 0.550 437 P HA -0.163 nan 4.420 nan 0.000 0.219 437 P C -0.143 176.933 177.300 -0.372 0.000 1.146 437 P CA 1.563 64.200 63.100 -0.771 0.000 0.808 437 P CB 0.360 31.557 31.700 -0.838 0.000 0.779 438 I N 0.498 120.939 120.570 -0.216 0.000 2.312 438 I HA 0.288 4.458 4.170 -0.000 0.000 0.290 438 I C 0.563 176.770 176.117 0.151 0.000 1.008 438 I CA -1.289 60.038 61.300 0.046 0.000 1.226 438 I CB 1.332 39.449 38.000 0.194 0.000 1.371 438 I HN -0.136 nan 8.210 nan 0.000 0.468 439 A N 6.937 129.786 122.820 0.048 0.000 2.583 439 A HA 0.164 4.484 4.320 -0.000 0.000 0.249 439 A C 0.424 178.061 177.584 0.088 0.000 1.035 439 A CA -0.106 51.956 52.037 0.042 0.000 0.777 439 A CB -0.365 18.648 19.000 0.022 0.000 0.942 439 A HN 0.660 nan 8.150 nan 0.000 0.516 440 V N 1.957 121.925 119.914 0.089 0.000 3.003 440 V HA 0.395 4.515 4.120 -0.000 0.000 0.305 440 V C 1.295 177.409 176.094 0.034 0.000 1.078 440 V CA 0.277 62.619 62.300 0.070 0.000 1.083 440 V CB 0.870 32.729 31.823 0.060 0.000 1.039 440 V HN 1.332 nan 8.190 nan 0.000 0.481 441 S N 0.957 116.663 115.700 0.009 0.000 2.406 441 S HA 0.205 4.675 4.470 -0.000 0.000 0.228 441 S C 1.705 176.263 174.600 -0.069 0.000 1.020 441 S CA 0.967 59.145 58.200 -0.036 0.000 0.965 441 S CB -0.304 62.843 63.200 -0.087 0.000 0.798 441 S HN 2.653 nan 8.310 nan 0.000 0.488 442 G N 1.140 109.885 108.800 -0.092 0.000 2.175 442 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.244 442 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.244 442 G C 0.375 175.179 174.900 -0.160 0.000 0.982 442 G CA 0.382 45.428 45.100 -0.090 0.000 0.641 442 G HN 0.522 nan 8.290 nan 0.000 0.527 443 D N 0.354 120.565 120.400 -0.317 0.000 2.277 443 D HA 0.093 4.733 4.640 -0.000 0.000 0.208 443 D C 0.954 177.002 176.300 -0.419 0.000 0.962 443 D CA 0.738 54.497 54.000 -0.402 0.000 0.865 443 D CB -0.025 40.447 40.800 -0.547 0.000 0.939 443 D HN 0.633 nan 8.370 nan 0.000 0.510 444 H N 0.619 119.649 119.070 -0.067 0.000 2.483 444 H HA 0.234 4.790 4.556 -0.000 0.000 0.338 444 H C 1.205 176.472 175.328 -0.101 0.000 1.152 444 H CA -0.248 55.747 56.048 -0.088 0.000 1.264 444 H CB 1.333 31.026 29.762 -0.114 0.000 1.510 444 H HN -0.029 nan 8.280 nan 0.000 0.530 445 E N 1.121 121.335 120.200 0.023 0.000 2.048 445 E HA -0.223 4.127 4.350 -0.000 0.000 0.202 445 E C 1.059 177.611 176.600 -0.080 0.000 1.021 445 E CA 1.424 57.803 56.400 -0.035 0.000 0.825 445 E CB 0.094 29.769 29.700 -0.042 0.000 0.756 445 E HN 0.495 nan 8.360 nan 0.000 0.454 446 N N 0.764 119.361 118.700 -0.171 0.000 2.459 446 N HA -0.077 4.662 4.740 -0.000 0.000 0.181 446 N C 1.151 176.519 175.510 -0.236 0.000 1.046 446 N CA 0.520 53.365 53.050 -0.341 0.000 0.904 446 N CB -0.393 37.549 38.487 -0.909 0.000 0.964 446 N HN 0.286 nan 8.380 nan 0.000 0.444 447 N N 0.901 119.523 118.700 -0.129 0.000 2.137 447 N HA -0.125 4.615 4.740 -0.000 0.000 0.190 447 N C 0.834 176.306 175.510 -0.063 0.000 1.017 447 N CA 0.940 53.948 53.050 -0.069 0.000 0.859 447 N CB 0.023 38.486 38.487 -0.040 0.000 1.002 447 N HN 0.331 nan 8.380 nan 0.000 0.428 448 K N -0.207 120.150 120.400 -0.072 0.000 2.374 448 K HA 0.196 4.516 4.320 -0.000 0.000 0.196 448 K C 0.113 176.625 176.600 -0.147 0.000 1.023 448 K CA 0.168 56.400 56.287 -0.092 0.000 1.103 448 K CB 0.448 32.913 32.500 -0.057 0.000 0.848 448 K HN 0.153 nan 8.250 nan 0.000 0.528 449 M N 0.064 119.608 119.600 -0.093 0.000 2.705 449 M HA 0.354 4.833 4.480 -0.000 0.000 0.311 449 M C -0.549 175.721 176.300 -0.049 0.000 1.214 449 M CA -0.937 54.334 55.300 -0.048 0.000 0.920 449 M CB 1.187 33.870 32.600 0.139 0.000 1.687 449 M HN -0.212 nan 8.290 nan 0.000 0.481 450 F N 0.361 120.330 119.950 0.032 0.000 2.394 450 F HA 0.357 4.883 4.527 -0.000 0.000 0.340 450 F C 0.961 176.610 175.800 -0.253 0.000 1.105 450 F CA -0.438 57.548 58.000 -0.024 0.000 1.124 450 F CB 1.262 40.238 39.000 -0.039 0.000 1.145 450 F HN 0.582 nan 8.300 nan 0.000 0.505 451 S N 1.597 117.119 115.700 -0.296 0.000 2.617 451 S HA 0.061 4.531 4.470 -0.000 0.000 0.259 451 S C 0.946 175.334 174.600 -0.352 0.000 1.301 451 S CA -0.564 57.075 58.200 -0.935 0.000 0.984 451 S CB 0.958 63.809 63.200 -0.581 0.000 0.954 451 S HN 0.689 nan 8.310 nan 0.000 0.572 452 Q N -0.007 119.599 119.800 -0.324 0.000 2.124 452 Q HA -0.015 4.325 4.340 -0.000 0.000 0.202 452 Q C 2.282 178.259 176.000 -0.039 0.000 0.977 452 Q CA 1.914 57.643 55.803 -0.124 0.000 0.850 452 Q CB -1.063 27.621 28.738 -0.091 0.000 0.901 452 Q HN 0.830 nan 8.270 nan 0.000 0.429 453 c N -0.873 117.706 118.600 -0.034 0.000 2.413 453 c HA -0.106 4.463 4.570 -0.000 0.000 0.276 453 c C 2.747 176.871 174.090 0.056 0.000 1.248 453 c CA 1.137 57.480 56.329 0.023 0.000 1.742 453 c CB -1.081 41.455 42.510 0.042 0.000 2.017 453 c HN 0.486 nan 8.230 nan 0.000 0.481 454 S N 0.459 116.208 115.700 0.082 0.000 2.368 454 S HA -0.143 4.327 4.470 -0.000 0.000 0.224 454 S C 1.840 176.520 174.600 0.133 0.000 1.029 454 S CA 1.238 59.520 58.200 0.137 0.000 0.988 454 S CB -0.224 63.158 63.200 0.303 0.000 0.838 454 S HN 0.643 nan 8.310 nan 0.000 0.462 455 K N 1.233 121.741 120.400 0.179 0.000 2.097 455 K HA -0.161 4.159 4.320 -0.000 0.000 0.206 455 K C 2.425 179.162 176.600 0.228 0.000 1.049 455 K CA 1.247 57.721 56.287 0.312 0.000 0.933 455 K CB -0.168 32.446 32.500 0.190 0.000 0.717 455 K HN 0.383 nan 8.250 nan 0.000 0.442 456 Q N 0.714 120.590 119.800 0.127 0.000 2.020 456 Q HA -0.168 4.172 4.340 -0.000 0.000 0.202 456 Q C 1.940 177.992 176.000 0.088 0.000 0.982 456 Q CA 2.101 57.973 55.803 0.116 0.000 0.838 456 Q CB 0.056 28.833 28.738 0.065 0.000 0.899 456 Q HN 0.179 nan 8.270 nan 0.000 0.423 457 S N 0.649 116.377 115.700 0.046 0.000 2.356 457 S HA -0.119 4.350 4.470 -0.000 0.000 0.223 457 S C 1.918 176.488 174.600 -0.050 0.000 1.032 457 S CA 1.329 59.529 58.200 -0.000 0.000 1.005 457 S CB -0.267 62.940 63.200 0.012 0.000 0.867 457 S HN 0.382 nan 8.310 nan 0.000 0.449 458 I N 0.269 120.791 120.570 -0.080 0.000 2.252 458 I HA -0.187 3.983 4.170 -0.000 0.000 0.245 458 I C 2.345 178.294 176.117 -0.279 0.000 1.102 458 I CA 1.286 62.437 61.300 -0.249 0.000 1.385 458 I CB -0.414 37.236 38.000 -0.584 0.000 1.064 458 I HN 0.258 nan 8.210 nan 0.000 0.414 459 Y N 2.425 122.565 120.300 -0.266 0.000 2.114 459 Y HA -0.304 4.245 4.550 -0.000 0.000 0.282 459 Y C 2.408 178.134 175.900 -0.289 0.000 1.165 459 Y CA 1.621 59.580 58.100 -0.235 0.000 1.148 459 Y CB -0.405 38.005 38.460 -0.082 0.000 0.972 459 Y HN 0.035 nan 8.280 nan 0.000 0.504 460 K N -1.117 119.085 120.400 -0.329 0.000 2.097 460 K HA -0.118 4.202 4.320 -0.000 0.000 0.205 460 K C 1.982 178.377 176.600 -0.342 0.000 1.050 460 K CA 1.734 57.779 56.287 -0.404 0.000 0.938 460 K CB -0.315 32.046 32.500 -0.233 0.000 0.718 460 K HN 0.293 nan 8.250 nan 0.000 0.442 461 T N 1.763 116.153 114.554 -0.273 0.000 2.777 461 T HA -0.041 4.309 4.350 -0.000 0.000 0.266 461 T C 1.929 176.419 174.700 -0.349 0.000 1.040 461 T CA 0.908 62.852 62.100 -0.261 0.000 1.141 461 T CB -0.101 68.649 68.868 -0.197 0.000 0.868 461 T HN 0.127 nan 8.240 nan 0.000 0.444 462 I N 1.069 121.407 120.570 -0.388 0.000 2.252 462 I HA -0.140 4.029 4.170 -0.000 0.000 0.245 462 I C 2.589 178.448 176.117 -0.429 0.000 1.102 462 I CA 1.334 62.350 61.300 -0.472 0.000 1.385 462 I CB -0.410 37.353 38.000 -0.394 0.000 1.064 462 I HN 0.320 nan 8.210 nan 0.000 0.414 463 E N 0.059 120.005 120.200 -0.423 0.000 2.160 463 E HA -0.228 4.121 4.350 -0.000 0.000 0.195 463 E C 2.217 178.640 176.600 -0.294 0.000 0.991 463 E CA 1.565 57.737 56.400 -0.380 0.000 0.810 463 E CB -0.102 29.244 29.700 -0.590 0.000 0.742 463 E HN 0.339 nan 8.360 nan 0.000 0.466 464 S N -0.054 115.461 115.700 -0.307 0.000 2.421 464 S HA 0.007 4.477 4.470 -0.000 0.000 0.224 464 S C 1.549 176.006 174.600 -0.239 0.000 1.035 464 S CA 0.539 58.594 58.200 -0.241 0.000 0.953 464 S CB 0.249 63.318 63.200 -0.218 0.000 0.810 464 S HN 0.052 nan 8.310 nan 0.000 0.497 465 K N 0.492 120.699 120.400 -0.322 0.000 2.358 465 K HA 0.387 4.707 4.320 -0.000 0.000 0.200 465 K C 1.894 178.203 176.600 -0.486 0.000 1.030 465 K CA 0.469 56.559 56.287 -0.329 0.000 1.097 465 K CB 0.317 32.646 32.500 -0.285 0.000 0.862 465 K HN 0.315 nan 8.250 nan 0.000 0.534 466 A N 1.891 124.310 122.820 -0.667 0.000 1.908 466 A HA -0.232 4.087 4.320 -0.000 0.000 0.218 466 A C 2.027 179.479 177.584 -0.221 0.000 1.181 466 A CA 1.397 52.959 52.037 -0.792 0.000 0.627 466 A CB -0.342 18.420 19.000 -0.397 0.000 0.818 466 A HN 0.291 nan 8.150 nan 0.000 0.445 467 Q N -0.798 118.921 119.800 -0.135 0.000 2.291 467 Q HA -0.141 4.199 4.340 -0.000 0.000 0.205 467 Q C 1.865 177.847 176.000 -0.031 0.000 0.970 467 Q CA 1.194 56.972 55.803 -0.041 0.000 0.876 467 Q CB -0.063 28.651 28.738 -0.039 0.000 0.935 467 Q HN 0.772 nan 8.270 nan 0.000 0.455 468 E N -0.526 119.634 120.200 -0.066 0.000 2.028 468 E HA -0.136 4.214 4.350 -0.000 0.000 0.190 468 E C 1.833 178.445 176.600 0.019 0.000 0.984 468 E CA 1.473 57.853 56.400 -0.033 0.000 0.800 468 E CB 0.184 29.849 29.700 -0.060 0.000 0.758 468 E HN 0.509 nan 8.360 nan 0.000 0.448 469 c N -1.252 117.393 118.600 0.074 0.000 3.911 469 c HA 0.413 4.983 4.570 -0.000 0.000 0.318 469 c C 0.282 174.537 174.090 0.275 0.000 1.643 469 c CA -0.934 55.480 56.329 0.141 0.000 1.845 469 c CB -0.890 41.685 42.510 0.108 0.000 2.981 469 c HN -0.090 nan 8.230 nan 0.000 0.656 470 F N 3.109 123.051 119.950 -0.013 0.000 2.406 470 F HA 0.581 5.107 4.527 -0.001 0.000 0.327 470 F C 0.805 176.614 175.800 0.014 0.000 1.153 470 F CA 0.278 58.285 58.000 0.012 0.000 1.218 470 F CB 0.496 39.534 39.000 0.062 0.000 1.215 470 F HN 0.361 nan 8.300 nan 0.000 0.570 471 Q N -0.198 119.687 119.800 0.143 0.000 2.683 471 Q HA 0.339 4.679 4.340 -0.000 0.000 0.302 471 Q C -1.221 174.803 176.000 0.040 0.000 1.042 471 Q CA -1.181 54.666 55.803 0.073 0.000 0.773 471 Q CB 1.965 30.720 28.738 0.027 0.000 1.508 471 Q HN 0.487 nan 8.270 nan 0.000 0.459 472 E N 1.304 121.516 120.200 0.020 0.000 2.360 472 E HA 0.069 4.419 4.350 -0.000 0.000 0.269 472 E C -0.531 176.060 176.600 -0.014 0.000 1.022 472 E CA -0.094 56.306 56.400 0.000 0.000 0.887 472 E CB 0.787 30.487 29.700 -0.000 0.000 0.990 472 E HN 0.172 nan 8.360 nan 0.000 0.426 473 R N 2.309 122.794 120.500 -0.026 0.000 2.421 473 R HA 0.052 4.391 4.340 -0.000 0.000 0.305 473 R C -0.379 175.909 176.300 -0.020 0.000 1.039 473 R CA -0.011 56.072 56.100 -0.028 0.000 1.003 473 R CB 0.435 30.714 30.300 -0.035 0.000 0.959 473 R HN 0.424 nan 8.270 nan 0.000 0.427 474 S N 0.000 115.690 115.700 -0.017 0.000 2.498 474 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 474 S CA 0.000 58.193 58.200 -0.012 0.000 1.107 474 S CB 0.000 63.194 63.200 -0.011 0.000 0.593 474 S HN 0.000 nan 8.310 nan 0.000 0.517