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 1bkc_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 0.000 176.308 176.300 0.014 0.000 1.140 221 M CA 0.000 55.297 55.300 -0.006 0.000 0.988 221 M CB 0.000 32.607 32.600 0.012 0.000 1.302 222 K N 4.135 124.578 120.400 0.072 0.000 2.142 222 K HA 0.240 4.560 4.320 -0.000 0.000 0.250 222 K C 0.067 176.821 176.600 0.258 0.000 1.148 222 K CA 0.175 56.547 56.287 0.142 0.000 1.040 222 K CB -0.133 32.456 32.500 0.149 0.000 1.569 222 K HN 0.517 nan 8.250 nan 0.000 0.361 223 N N -0.207 118.575 118.700 0.137 0.000 2.197 223 N HA -0.003 4.737 4.740 -0.000 0.000 0.228 223 N C -0.646 174.952 175.510 0.147 0.000 1.212 223 N CA -0.372 52.742 53.050 0.106 0.000 0.883 223 N CB 0.817 38.984 38.487 -0.534 0.000 1.107 223 N HN -0.047 nan 8.380 nan 0.000 0.519 224 T N 0.554 115.109 114.554 0.001 0.000 2.824 224 T HA 0.286 4.636 4.350 -0.000 0.000 0.282 224 T C -0.873 173.497 174.700 -0.551 0.000 0.993 224 T CA -0.611 61.352 62.100 -0.229 0.000 0.967 224 T CB 1.675 70.478 68.868 -0.108 0.000 0.960 224 T HN 0.270 nan 8.240 nan 0.000 0.441 225 c N 5.877 124.015 118.600 -0.771 0.000 2.281 225 c HA 0.433 5.003 4.570 -0.000 0.000 0.336 225 c C 0.146 174.082 174.090 -0.256 0.000 1.217 225 c CA -1.000 54.916 56.329 -0.689 0.000 1.730 225 c CB -1.369 40.687 42.510 -0.757 0.000 2.338 225 c HN 0.617 nan 8.230 nan 0.000 0.521 226 K N 6.383 126.691 120.400 -0.153 0.000 2.322 226 K HA 0.460 4.780 4.320 -0.000 0.000 0.283 226 K C -0.289 176.290 176.600 -0.035 0.000 1.042 226 K CA 0.161 56.406 56.287 -0.071 0.000 0.958 226 K CB 0.560 33.036 32.500 -0.041 0.000 0.984 226 K HN 0.716 nan 8.250 nan 0.000 0.473 227 L N 2.646 123.866 121.223 -0.005 0.000 2.334 227 L HA 0.464 4.804 4.340 -0.000 0.000 0.273 227 L C -0.261 176.644 176.870 0.059 0.000 1.013 227 L CA -1.520 53.343 54.840 0.040 0.000 0.816 227 L CB 1.224 43.323 42.059 0.068 0.000 1.278 227 L HN 0.312 nan 8.230 nan 0.000 0.431 228 L N 2.880 124.156 121.223 0.088 0.000 2.272 228 L HA 0.577 4.917 4.340 -0.000 0.000 0.289 228 L C -0.746 176.232 176.870 0.180 0.000 1.032 228 L CA -0.070 54.834 54.840 0.108 0.000 0.810 228 L CB 1.511 43.623 42.059 0.088 0.000 1.205 228 L HN 0.282 nan 8.230 nan 0.000 0.422 229 V N 5.877 125.899 119.914 0.179 0.000 2.513 229 V HA 0.609 4.729 4.120 -0.000 0.000 0.299 229 V C -0.486 175.741 176.094 0.221 0.000 1.035 229 V CA -0.582 61.871 62.300 0.254 0.000 0.889 229 V CB 2.054 34.000 31.823 0.206 0.000 0.988 229 V HN 0.575 nan 8.190 nan 0.000 0.440 230 V N 3.718 123.784 119.914 0.253 0.000 2.487 230 V HA 0.764 4.884 4.120 -0.000 0.000 0.298 230 V C 0.132 176.324 176.094 0.163 0.000 1.028 230 V CA -0.639 61.791 62.300 0.217 0.000 0.860 230 V CB 1.846 33.857 31.823 0.313 0.000 0.991 230 V HN 0.960 nan 8.190 nan 0.000 0.427 231 A N 3.612 126.509 122.820 0.127 0.000 2.258 231 A HA 0.693 5.013 4.320 -0.000 0.000 0.316 231 A C -0.061 177.650 177.584 0.212 0.000 1.279 231 A CA -0.636 51.458 52.037 0.095 0.000 0.876 231 A CB 0.383 19.447 19.000 0.107 0.000 1.170 231 A HN 0.922 nan 8.150 nan 0.000 0.520 232 D N 1.700 122.243 120.400 0.238 0.000 2.393 232 D HA -0.065 4.575 4.640 -0.000 0.000 0.246 232 D C 1.264 177.711 176.300 0.246 0.000 1.275 232 D CA 0.220 54.368 54.000 0.246 0.000 0.979 232 D CB 0.099 41.032 40.800 0.221 0.000 1.101 232 D HN 0.695 nan 8.370 nan 0.000 0.505 233 H N -0.364 118.827 119.070 0.201 0.000 2.491 233 H HA 0.030 4.586 4.556 -0.000 0.000 0.290 233 H C 1.420 176.919 175.328 0.285 0.000 1.050 233 H CA 0.840 57.017 56.048 0.215 0.000 1.309 233 H CB -0.070 29.776 29.762 0.140 0.000 1.392 233 H HN 0.361 nan 8.280 nan 0.000 0.554 234 R N -0.324 120.041 120.500 -0.225 0.000 2.062 234 R HA -0.026 4.314 4.340 -0.000 0.000 0.226 234 R C 2.259 178.685 176.300 0.210 0.000 1.125 234 R CA 1.143 57.266 56.100 0.039 0.000 0.966 234 R CB -0.456 29.862 30.300 0.031 0.000 0.861 234 R HN 0.212 nan 8.270 nan 0.000 0.433 235 F N 0.929 120.950 119.950 0.118 0.000 2.095 235 F HA -0.310 4.217 4.527 -0.000 0.000 0.298 235 F C 2.287 178.112 175.800 0.042 0.000 1.104 235 F CA 1.486 59.544 58.000 0.097 0.000 1.232 235 F CB -0.436 38.652 39.000 0.148 0.000 0.987 235 F HN -0.024 nan 8.300 nan 0.000 0.475 236 Y N 1.349 121.757 120.300 0.179 0.000 2.069 236 Y HA -0.338 4.212 4.550 -0.000 0.000 0.278 236 Y C 2.814 178.635 175.900 -0.131 0.000 1.175 236 Y CA 2.603 60.739 58.100 0.060 0.000 1.134 236 Y CB -0.894 37.625 38.460 0.097 0.000 0.965 236 Y HN 0.146 nan 8.280 nan 0.000 0.498 237 R N -1.603 118.771 120.500 -0.209 0.000 2.062 237 R HA -0.172 4.168 4.340 -0.000 0.000 0.229 237 R C 1.972 177.844 176.300 -0.714 0.000 1.128 237 R CA 1.934 57.704 56.100 -0.551 0.000 0.960 237 R CB -0.667 29.289 30.300 -0.573 0.000 0.855 237 R HN 0.417 nan 8.270 nan 0.000 0.432 238 Y N -0.651 119.370 120.300 -0.464 0.000 2.347 238 Y HA 0.060 4.610 4.550 -0.000 0.000 0.294 238 Y C 2.236 177.670 175.900 -0.777 0.000 1.117 238 Y CA 0.684 58.364 58.100 -0.699 0.000 1.184 238 Y CB 0.149 37.906 38.460 -1.172 0.000 1.047 238 Y HN 0.018 nan 8.280 nan 0.000 0.546 239 M N -1.421 117.700 119.600 -0.799 0.000 2.447 239 M HA 0.193 4.673 4.480 -0.000 0.000 0.266 239 M C 2.047 177.962 176.300 -0.643 0.000 1.120 239 M CA 1.080 55.828 55.300 -0.920 0.000 1.166 239 M CB -1.174 30.321 32.600 -1.842 0.000 1.349 239 M HN 0.276 nan 8.290 nan 0.000 0.463 240 G N -0.586 107.902 108.800 -0.520 0.000 3.042 240 G HA2 -0.016 3.943 3.960 -0.000 0.000 0.212 240 G HA3 -0.016 3.943 3.960 -0.000 0.000 0.212 240 G C 0.527 175.236 174.900 -0.318 0.000 1.166 240 G CA -0.187 44.742 45.100 -0.285 0.000 0.767 240 G HN 0.324 nan 8.290 nan 0.000 0.546 241 R N -0.841 119.428 120.500 -0.385 0.000 3.758 241 R HA -0.180 4.160 4.340 -0.000 0.000 0.299 241 R C 1.399 177.444 176.300 -0.424 0.000 1.182 241 R CA 0.834 56.724 56.100 -0.350 0.000 0.809 241 R CB -2.401 27.765 30.300 -0.224 0.000 1.249 241 R HN 1.355 nan 8.270 nan 0.000 0.497 242 G N -0.139 108.241 108.800 -0.699 0.000 2.221 242 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.265 242 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.265 242 G C -0.234 174.290 174.900 -0.627 0.000 1.041 242 G CA 0.763 45.281 45.100 -0.971 0.000 0.807 242 G HN 0.507 nan 8.290 nan 0.000 0.502 243 E N -0.906 119.040 120.200 -0.423 0.000 2.224 243 E HA 0.348 4.698 4.350 -0.000 0.000 0.265 243 E C 0.871 177.531 176.600 0.101 0.000 0.878 243 E CA -0.576 55.773 56.400 -0.085 0.000 0.759 243 E CB 1.665 31.322 29.700 -0.072 0.000 1.164 243 E HN 0.281 nan 8.360 nan 0.000 0.414 244 E N 2.055 122.385 120.200 0.218 0.000 2.070 244 E HA -0.249 4.101 4.350 -0.000 0.000 0.197 244 E C 1.677 178.361 176.600 0.140 0.000 1.004 244 E CA 2.207 58.742 56.400 0.224 0.000 0.805 244 E CB 0.176 29.966 29.700 0.149 0.000 0.744 244 E HN 0.538 nan 8.360 nan 0.000 0.451 245 S N -0.337 115.417 115.700 0.090 0.000 2.356 245 S HA -0.157 4.312 4.470 -0.000 0.000 0.223 245 S C 2.157 176.801 174.600 0.072 0.000 1.032 245 S CA 1.707 59.947 58.200 0.068 0.000 1.005 245 S CB -0.922 62.304 63.200 0.044 0.000 0.867 245 S HN 0.238 nan 8.310 nan 0.000 0.449 246 T N 2.224 116.811 114.554 0.055 0.000 2.720 246 T HA -0.097 4.253 4.350 -0.000 0.000 0.268 246 T C 1.990 176.756 174.700 0.111 0.000 1.037 246 T CA 2.001 64.134 62.100 0.056 0.000 1.144 246 T CB -1.070 67.794 68.868 -0.006 0.000 0.864 246 T HN 0.612 nan 8.240 nan 0.000 0.444 247 T N 1.779 116.411 114.554 0.131 0.000 2.737 247 T HA -0.094 4.255 4.350 -0.000 0.000 0.265 247 T C 2.340 177.179 174.700 0.232 0.000 1.038 247 T CA 1.586 63.825 62.100 0.231 0.000 1.144 247 T CB -0.718 68.344 68.868 0.324 0.000 0.866 247 T HN 0.395 nan 8.240 nan 0.000 0.434 248 T N 2.309 116.959 114.554 0.160 0.000 2.746 248 T HA -0.093 4.257 4.350 -0.000 0.000 0.267 248 T C 1.927 176.683 174.700 0.094 0.000 1.039 248 T CA 1.354 63.519 62.100 0.108 0.000 1.142 248 T CB -0.487 68.430 68.868 0.082 0.000 0.866 248 T HN 0.511 nan 8.240 nan 0.000 0.444 249 N N -0.301 118.459 118.700 0.100 0.000 2.216 249 N HA -0.057 4.682 4.740 -0.000 0.000 0.183 249 N C 1.687 177.243 175.510 0.077 0.000 1.017 249 N CA 0.627 53.717 53.050 0.068 0.000 0.861 249 N CB -0.206 38.314 38.487 0.055 0.000 0.986 249 N HN 0.327 nan 8.380 nan 0.000 0.428 250 Y N 2.006 122.326 120.300 0.033 0.000 2.081 250 Y HA -0.224 4.326 4.550 -0.000 0.000 0.280 250 Y C 1.940 177.838 175.900 -0.005 0.000 1.163 250 Y CA 1.587 59.715 58.100 0.045 0.000 1.135 250 Y CB -0.331 38.200 38.460 0.117 0.000 0.970 250 Y HN -0.002 nan 8.280 nan 0.000 0.498 251 L N -0.823 120.503 121.223 0.172 0.000 2.109 251 L HA -0.185 4.154 4.340 -0.000 0.000 0.207 251 L C 2.428 179.235 176.870 -0.105 0.000 1.086 251 L CA 1.124 55.904 54.840 -0.099 0.000 0.760 251 L CB -0.514 41.393 42.059 -0.254 0.000 0.910 251 L HN 0.259 nan 8.230 nan 0.000 0.437 252 I N -0.152 120.392 120.570 -0.043 0.000 2.163 252 I HA -0.291 3.878 4.170 -0.000 0.000 0.243 252 I C 2.553 178.639 176.117 -0.052 0.000 1.085 252 I CA 1.437 62.716 61.300 -0.035 0.000 1.347 252 I CB -0.215 37.779 38.000 -0.010 0.000 1.044 252 I HN 0.288 nan 8.210 nan 0.000 0.408 253 E N 0.499 120.653 120.200 -0.076 0.000 2.077 253 E HA -0.262 4.088 4.350 -0.000 0.000 0.193 253 E C 2.257 178.785 176.600 -0.119 0.000 0.989 253 E CA 1.243 57.583 56.400 -0.099 0.000 0.800 253 E CB -0.215 29.405 29.700 -0.132 0.000 0.746 253 E HN 0.461 nan 8.360 nan 0.000 0.452 254 L N 1.024 122.139 121.223 -0.180 0.000 2.017 254 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 254 L C 2.207 179.060 176.870 -0.028 0.000 1.073 254 L CA 1.078 55.844 54.840 -0.124 0.000 0.745 254 L CB -0.057 41.929 42.059 -0.122 0.000 0.894 254 L HN 0.111 nan 8.230 nan 0.000 0.432 255 I N 0.076 120.630 120.570 -0.028 0.000 2.439 255 I HA -0.240 3.930 4.170 -0.000 0.000 0.251 255 I C 2.119 178.244 176.117 0.014 0.000 1.139 255 I CA 1.489 62.797 61.300 0.013 0.000 1.438 255 I CB -1.303 36.701 38.000 0.008 0.000 1.085 255 I HN 0.441 nan 8.210 nan 0.000 0.427 256 D N 0.826 121.224 120.400 -0.004 0.000 2.144 256 D HA -0.168 4.472 4.640 -0.000 0.000 0.200 256 D C 2.341 178.652 176.300 0.020 0.000 0.978 256 D CA 1.222 55.225 54.000 0.005 0.000 0.833 256 D CB 0.142 40.936 40.800 -0.010 0.000 0.961 256 D HN 0.167 nan 8.370 nan 0.000 0.470 257 R N -0.238 120.270 120.500 0.012 0.000 2.075 257 R HA -0.045 4.295 4.340 -0.000 0.000 0.232 257 R C 2.417 178.757 176.300 0.067 0.000 1.126 257 R CA 1.086 57.200 56.100 0.024 0.000 0.963 257 R CB -0.357 29.943 30.300 0.001 0.000 0.858 257 R HN 0.160 nan 8.270 nan 0.000 0.435 258 V N 1.453 121.422 119.914 0.092 0.000 2.358 258 V HA -0.234 3.886 4.120 -0.000 0.000 0.246 258 V C 1.867 178.103 176.094 0.237 0.000 1.047 258 V CA 2.111 64.515 62.300 0.173 0.000 1.035 258 V CB -0.495 31.427 31.823 0.165 0.000 0.658 258 V HN 0.307 nan 8.190 nan 0.000 0.452 259 D N 0.033 120.514 120.400 0.136 0.000 2.178 259 D HA -0.193 4.446 4.640 -0.000 0.000 0.201 259 D C 1.720 178.113 176.300 0.155 0.000 0.980 259 D CA 1.182 55.261 54.000 0.132 0.000 0.842 259 D CB -0.118 40.715 40.800 0.055 0.000 0.948 259 D HN 0.389 nan 8.370 nan 0.000 0.472 260 D N -0.229 120.236 120.400 0.108 0.000 2.123 260 D HA -0.130 4.510 4.640 -0.000 0.000 0.196 260 D C 2.203 178.558 176.300 0.092 0.000 0.992 260 D CA 0.641 54.688 54.000 0.079 0.000 0.833 260 D CB -0.211 40.616 40.800 0.046 0.000 0.954 260 D HN 0.379 nan 8.370 nan 0.000 0.455 261 I N -0.189 120.455 120.570 0.122 0.000 2.179 261 I HA -0.308 3.862 4.170 -0.000 0.000 0.242 261 I C 2.143 178.315 176.117 0.091 0.000 1.088 261 I CA 1.070 62.417 61.300 0.078 0.000 1.357 261 I CB -0.267 37.767 38.000 0.058 0.000 1.051 261 I HN 0.013 nan 8.210 nan 0.000 0.409 262 Y N 0.720 121.109 120.300 0.149 0.000 2.114 262 Y HA -0.183 4.367 4.550 -0.000 0.000 0.284 262 Y C 2.808 178.805 175.900 0.162 0.000 1.143 262 Y CA 1.471 59.696 58.100 0.208 0.000 1.135 262 Y CB -0.411 38.133 38.460 0.140 0.000 0.980 262 Y HN -0.036 nan 8.280 nan 0.000 0.499 263 R N 0.004 120.669 120.500 0.275 0.000 2.096 263 R HA -0.154 4.185 4.340 -0.000 0.000 0.235 263 R C 1.395 177.737 176.300 0.070 0.000 1.127 263 R CA 1.400 57.602 56.100 0.170 0.000 0.968 263 R CB -0.262 30.100 30.300 0.102 0.000 0.861 263 R HN 0.368 nan 8.270 nan 0.000 0.440 264 N N 0.016 118.730 118.700 0.024 0.000 2.461 264 N HA -0.034 4.705 4.740 -0.000 0.000 0.188 264 N C -0.170 175.262 175.510 -0.130 0.000 1.134 264 N CA 0.571 53.598 53.050 -0.038 0.000 0.878 264 N CB 0.349 38.821 38.487 -0.024 0.000 0.972 264 N HN 0.051 nan 8.380 nan 0.000 0.456 265 T N 0.959 115.368 114.554 -0.242 0.000 2.832 265 T HA 0.406 4.756 4.350 -0.000 0.000 0.296 265 T C 0.164 174.456 174.700 -0.680 0.000 0.968 265 T CA -0.480 61.283 62.100 -0.562 0.000 1.107 265 T CB 1.390 69.649 68.868 -1.014 0.000 0.916 265 T HN 0.076 nan 8.240 nan 0.000 0.517 266 A N 3.207 125.726 122.820 -0.501 0.000 2.341 266 A HA 0.380 4.700 4.320 -0.000 0.000 0.326 266 A C 0.581 177.944 177.584 -0.368 0.000 1.402 266 A CA -0.838 51.011 52.037 -0.313 0.000 0.957 266 A CB -0.101 18.815 19.000 -0.141 0.000 1.151 266 A HN 1.125 nan 8.150 nan 0.000 0.533 267 W N 1.077 122.386 121.300 0.016 0.000 2.465 267 W HA -0.085 4.574 4.660 -0.000 0.000 0.268 267 W C 1.040 177.283 176.519 -0.459 0.000 1.242 267 W CA 1.040 58.313 57.345 -0.120 0.000 1.248 267 W CB 0.231 29.724 29.460 0.055 0.000 1.118 267 W HN 0.826 nan 8.180 nan 0.000 0.587 268 D N -1.608 118.554 120.400 -0.395 0.000 2.395 268 D HA -0.020 4.620 4.640 -0.000 0.000 0.213 268 D C 0.352 176.539 176.300 -0.190 0.000 1.110 268 D CA 0.105 53.793 54.000 -0.519 0.000 0.835 268 D CB -0.910 39.502 40.800 -0.647 0.000 0.965 268 D HN 0.010 nan 8.370 nan 0.000 0.505 269 N N -0.634 117.986 118.700 -0.135 0.000 2.850 269 N HA -0.169 4.570 4.740 -0.000 0.000 0.249 269 N C 0.201 175.679 175.510 -0.053 0.000 1.060 269 N CA 1.044 54.043 53.050 -0.086 0.000 0.825 269 N CB -1.198 37.253 38.487 -0.061 0.000 1.132 269 N HN 0.555 nan 8.380 nan 0.000 0.564 270 A N -0.422 122.374 122.820 -0.040 0.000 2.497 270 A HA 0.754 5.074 4.320 -0.000 0.000 0.186 270 A C 1.313 178.912 177.584 0.024 0.000 1.242 270 A CA 0.614 52.650 52.037 -0.003 0.000 1.625 270 A CB -0.464 18.544 19.000 0.012 0.000 2.054 270 A HN 0.208 nan 8.150 nan 0.000 0.753 271 G N -1.002 107.841 108.800 0.071 0.000 3.277 271 G HA2 0.356 4.316 3.960 -0.000 0.000 0.243 271 G HA3 0.356 4.316 3.960 -0.000 0.000 0.243 271 G C -0.177 174.822 174.900 0.164 0.000 1.107 271 G CA 0.017 45.171 45.100 0.090 0.000 0.771 271 G HN 0.296 nan 8.290 nan 0.000 0.544 272 F N 3.158 123.147 119.950 0.065 0.000 2.619 272 F HA 0.423 4.949 4.527 -0.001 0.000 0.350 272 F C 0.843 176.824 175.800 0.301 0.000 1.259 272 F CA -0.801 57.319 58.000 0.200 0.000 1.204 272 F CB -0.226 38.838 39.000 0.106 0.000 1.556 272 F HN 0.140 nan 8.300 nan 0.000 0.650 273 K N 1.130 121.598 120.400 0.113 0.000 2.283 273 K HA 0.831 5.151 4.320 -0.000 0.000 0.257 273 K C 0.458 177.087 176.600 0.047 0.000 1.066 273 K CA -0.697 55.672 56.287 0.136 0.000 0.891 273 K CB 1.259 33.770 32.500 0.018 0.000 1.438 273 K HN 0.265 nan 8.250 nan 0.000 0.464 274 G N -0.699 108.133 108.800 0.052 0.000 2.141 274 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.242 274 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.242 274 G C -0.952 173.872 174.900 -0.127 0.000 0.982 274 G CA 0.271 45.330 45.100 -0.069 0.000 0.662 274 G HN 0.418 nan 8.290 nan 0.000 0.527 275 Y N 0.761 121.205 120.300 0.240 0.000 2.350 275 Y HA 0.545 5.094 4.550 -0.001 0.000 0.340 275 Y C 1.142 177.264 175.900 0.369 0.000 1.006 275 Y CA 0.712 59.023 58.100 0.352 0.000 1.166 275 Y CB 1.663 40.444 38.460 0.536 0.000 1.168 275 Y HN 0.369 nan 8.280 nan 0.000 0.502 276 G N 2.705 111.683 108.800 0.296 0.000 2.976 276 G HA2 0.697 4.656 3.960 -0.000 0.000 0.276 276 G HA3 0.697 4.656 3.960 -0.000 0.000 0.276 276 G C -1.379 173.526 174.900 0.008 0.000 1.207 276 G CA -0.909 44.293 45.100 0.171 0.000 0.803 276 G HN 0.626 nan 8.290 nan 0.000 0.572 277 I N -2.844 117.696 120.570 -0.050 0.000 2.769 277 I HA 0.779 4.949 4.170 -0.000 0.000 0.298 277 I C -1.452 174.631 176.117 -0.056 0.000 1.128 277 I CA -0.951 60.296 61.300 -0.090 0.000 1.031 277 I CB 2.500 40.422 38.000 -0.130 0.000 1.235 277 I HN 0.412 nan 8.210 nan 0.000 0.423 278 Q N 4.276 124.043 119.800 -0.054 0.000 2.340 278 Q HA 0.534 4.874 4.340 -0.000 0.000 0.276 278 Q C -1.276 174.714 176.000 -0.016 0.000 1.048 278 Q CA -0.831 54.954 55.803 -0.030 0.000 0.832 278 Q CB 3.553 32.271 28.738 -0.032 0.000 1.373 278 Q HN 0.662 nan 8.270 nan 0.000 0.409 279 I N 2.383 122.952 120.570 -0.001 0.000 2.587 279 I HA -0.099 4.071 4.170 -0.000 0.000 0.284 279 I C 1.251 177.374 176.117 0.010 0.000 1.134 279 I CA 0.536 61.845 61.300 0.015 0.000 1.410 279 I CB 0.609 38.620 38.000 0.018 0.000 1.392 279 I HN 0.764 nan 8.210 nan 0.000 0.545 280 E N 5.600 125.808 120.200 0.013 0.000 2.127 280 E HA -0.007 4.343 4.350 -0.000 0.000 0.191 280 E C 0.329 176.940 176.600 0.018 0.000 0.964 280 E CA 0.760 57.165 56.400 0.008 0.000 0.832 280 E CB 0.429 30.130 29.700 0.001 0.000 0.790 280 E HN 0.662 nan 8.360 nan 0.000 0.465 281 Q N -0.012 119.807 119.800 0.031 0.000 2.340 281 Q HA 0.403 4.743 4.340 -0.000 0.000 0.276 281 Q C -1.524 174.511 176.000 0.058 0.000 1.048 281 Q CA -0.652 55.174 55.803 0.039 0.000 0.832 281 Q CB 1.320 30.079 28.738 0.035 0.000 1.373 281 Q HN 0.168 nan 8.270 nan 0.000 0.409 282 I N 2.810 123.414 120.570 0.056 0.000 2.404 282 I HA 0.536 4.706 4.170 -0.000 0.000 0.293 282 I C -0.454 175.707 176.117 0.074 0.000 0.992 282 I CA -0.927 60.414 61.300 0.067 0.000 1.149 282 I CB 1.603 39.633 38.000 0.050 0.000 1.315 282 I HN 0.398 nan 8.210 nan 0.000 0.446 283 R N 6.761 127.320 120.500 0.099 0.000 2.451 283 R HA 0.572 4.912 4.340 -0.000 0.000 0.307 283 R C -1.111 175.249 176.300 0.100 0.000 0.965 283 R CA -0.707 55.454 56.100 0.101 0.000 0.865 283 R CB 1.832 32.216 30.300 0.139 0.000 1.174 283 R HN 0.568 nan 8.270 nan 0.000 0.455 284 I N 4.618 125.222 120.570 0.057 0.000 2.312 284 I HA 0.282 4.452 4.170 -0.000 0.000 0.290 284 I C 0.251 176.333 176.117 -0.057 0.000 1.008 284 I CA -0.472 60.843 61.300 0.026 0.000 1.226 284 I CB 1.142 39.146 38.000 0.006 0.000 1.371 284 I HN 0.250 nan 8.210 nan 0.000 0.468 285 L N 7.617 128.832 121.223 -0.012 0.000 2.295 285 L HA 0.319 4.659 4.340 -0.000 0.000 0.288 285 L C 1.049 177.812 176.870 -0.179 0.000 1.079 285 L CA -0.327 54.493 54.840 -0.034 0.000 0.830 285 L CB 0.356 42.466 42.059 0.086 0.000 1.200 285 L HN 0.637 nan 8.230 nan 0.000 0.438 286 K N 1.100 121.293 120.400 -0.345 0.000 2.365 286 K HA 0.047 4.367 4.320 -0.000 0.000 0.197 286 K C 0.562 177.075 176.600 -0.146 0.000 1.042 286 K CA 0.266 56.178 56.287 -0.624 0.000 0.987 286 K CB 0.299 32.396 32.500 -0.670 0.000 0.779 286 K HN 0.701 nan 8.250 nan 0.000 0.484 287 S N 0.024 115.678 115.700 -0.076 0.000 2.651 287 S HA 0.497 4.966 4.470 -0.000 0.000 0.279 287 S C -3.068 171.429 174.600 -0.173 0.000 1.148 287 S CA -1.938 56.228 58.200 -0.057 0.000 0.837 287 S CB 1.972 65.138 63.200 -0.057 0.000 1.138 287 S HN -0.259 nan 8.310 nan 0.000 0.478 288 P HA 0.269 nan 4.420 nan 0.000 0.269 288 P C -0.977 176.168 177.300 -0.259 0.000 1.215 288 P CA -0.172 62.583 63.100 -0.574 0.000 0.780 288 P CB 0.219 31.550 31.700 -0.614 0.000 0.898 289 Q N 1.758 121.427 119.800 -0.217 0.000 2.307 289 Q HA 0.127 4.467 4.340 -0.000 0.000 0.259 289 Q C -0.582 175.323 176.000 -0.159 0.000 0.998 289 Q CA 0.143 55.793 55.803 -0.256 0.000 0.923 289 Q CB -0.077 28.346 28.738 -0.525 0.000 1.196 289 Q HN 0.201 nan 8.270 nan 0.000 0.416 290 E N 1.901 122.024 120.200 -0.128 0.000 2.360 290 E HA 0.326 4.676 4.350 -0.000 0.000 0.269 290 E C -0.801 175.770 176.600 -0.048 0.000 1.022 290 E CA -0.018 56.341 56.400 -0.069 0.000 0.887 290 E CB 0.814 30.480 29.700 -0.056 0.000 0.990 290 E HN 0.473 nan 8.360 nan 0.000 0.426 291 V N -1.344 118.564 119.914 -0.009 0.000 3.040 291 V HA 0.892 5.012 4.120 -0.000 0.000 0.312 291 V C 0.062 176.168 176.094 0.019 0.000 1.115 291 V CA -1.009 61.301 62.300 0.018 0.000 0.998 291 V CB 1.053 32.909 31.823 0.055 0.000 1.042 291 V HN 0.584 nan 8.190 nan 0.000 0.433 292 K N 1.336 121.750 120.400 0.023 0.000 2.102 292 K HA 0.709 5.029 4.320 -0.000 0.000 0.244 292 K C -2.667 173.946 176.600 0.022 0.000 1.021 292 K CA -1.681 54.618 56.287 0.019 0.000 0.913 292 K CB -0.671 31.841 32.500 0.019 0.000 1.062 292 K HN 0.806 nan 8.250 nan 0.000 0.485 293 P HA 0.153 nan 4.420 nan 0.000 0.260 293 P C 0.824 178.137 177.300 0.021 0.000 1.185 293 P CA 1.953 65.065 63.100 0.020 0.000 0.763 293 P CB 0.550 32.260 31.700 0.016 0.000 0.776 294 G N 1.790 110.606 108.800 0.027 0.000 2.195 294 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.246 294 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.246 294 G C 0.152 175.057 174.900 0.009 0.000 0.984 294 G CA -0.338 44.777 45.100 0.026 0.000 0.633 294 G HN 0.499 nan 8.290 nan 0.000 0.525 295 E N 0.333 120.542 120.200 0.015 0.000 2.250 295 E HA 0.688 5.038 4.350 -0.000 0.000 0.265 295 E C 0.102 176.708 176.600 0.010 0.000 1.033 295 E CA -0.311 56.095 56.400 0.009 0.000 0.888 295 E CB 1.407 31.129 29.700 0.038 0.000 1.151 295 E HN 0.427 nan 8.360 nan 0.000 0.412 296 K N 0.316 120.724 120.400 0.013 0.000 2.443 296 K HA 0.549 4.869 4.320 -0.000 0.000 0.251 296 K C -1.035 175.713 176.600 0.248 0.000 0.972 296 K CA -0.707 55.621 56.287 0.069 0.000 0.833 296 K CB 2.282 34.723 32.500 -0.098 0.000 1.317 296 K HN 0.487 nan 8.250 nan 0.000 0.441 297 H N -0.178 119.047 119.070 0.258 0.000 3.046 297 H HA 0.120 4.676 4.556 -0.001 0.000 0.361 297 H C -0.112 175.421 175.328 0.342 0.000 1.235 297 H CA -0.738 55.459 56.048 0.247 0.000 1.146 297 H CB 0.826 30.654 29.762 0.112 0.000 1.859 297 H HN 0.691 nan 8.280 nan 0.000 0.548 298 Y N 1.878 122.142 120.300 -0.061 0.000 2.421 298 Y HA 0.042 4.592 4.550 -0.001 0.000 0.292 298 Y C 1.132 177.188 175.900 0.260 0.000 1.136 298 Y CA 1.195 59.272 58.100 -0.039 0.000 1.255 298 Y CB -0.243 38.132 38.460 -0.141 0.000 0.991 298 Y HN 0.480 nan 8.280 nan 0.000 0.552 299 N N 1.017 119.726 118.700 0.014 0.000 2.235 299 N HA 0.083 4.823 4.740 -0.000 0.000 0.209 299 N C 0.263 175.936 175.510 0.273 0.000 1.122 299 N CA -0.189 52.935 53.050 0.122 0.000 0.845 299 N CB -0.140 38.254 38.487 -0.156 0.000 1.004 299 N HN 0.524 nan 8.380 nan 0.000 0.499 300 M N -1.311 118.502 119.600 0.355 0.000 2.232 300 M HA 0.315 4.795 4.480 -0.000 0.000 0.321 300 M C 1.088 177.570 176.300 0.303 0.000 1.101 300 M CA 0.093 55.538 55.300 0.242 0.000 1.181 300 M CB 0.964 33.721 32.600 0.260 0.000 1.432 300 M HN -0.054 nan 8.290 nan 0.000 0.457 301 A N 2.349 125.249 122.820 0.133 0.000 1.933 301 A HA -0.008 4.312 4.320 -0.000 0.000 0.218 301 A C 1.012 178.739 177.584 0.239 0.000 1.175 301 A CA 1.187 53.329 52.037 0.175 0.000 0.628 301 A CB -0.321 18.712 19.000 0.054 0.000 0.814 301 A HN 0.850 nan 8.150 nan 0.000 0.444 302 K N 0.761 121.265 120.400 0.173 0.000 2.185 302 K HA 0.404 4.724 4.320 -0.000 0.000 0.271 302 K C -0.240 176.420 176.600 0.100 0.000 1.013 302 K CA -0.303 56.054 56.287 0.115 0.000 0.943 302 K CB 1.011 33.543 32.500 0.054 0.000 0.998 302 K HN 0.200 nan 8.250 nan 0.000 0.468 303 S N 1.179 116.888 115.700 0.015 0.000 2.592 303 S HA 0.146 4.616 4.470 -0.000 0.000 0.271 303 S C -1.029 173.268 174.600 -0.504 0.000 1.326 303 S CA -0.336 57.746 58.200 -0.197 0.000 1.024 303 S CB 0.218 63.404 63.200 -0.023 0.000 0.921 303 S HN 0.412 nan 8.310 nan 0.000 0.527 304 Y N 3.699 123.241 120.300 -1.263 0.000 2.391 304 Y HA 0.426 4.976 4.550 -0.000 0.000 0.341 304 Y C -2.097 173.476 175.900 -0.545 0.000 0.965 304 Y CA -2.129 55.362 58.100 -1.015 0.000 1.067 304 Y CB 2.065 39.614 38.460 -1.518 0.000 1.199 304 Y HN 0.415 nan 8.280 nan 0.000 0.450 305 P HA 0.053 nan 4.420 nan 0.000 0.245 305 P C -1.123 175.797 177.300 -0.634 0.000 1.206 305 P CA 0.649 63.013 63.100 -1.226 0.000 0.781 305 P CB 0.404 31.565 31.700 -0.898 0.000 0.994 306 N N 0.507 118.988 118.700 -0.365 0.000 2.443 306 N HA 0.117 4.856 4.740 -0.000 0.000 0.269 306 N C 0.769 176.189 175.510 -0.149 0.000 0.985 306 N CA -0.490 52.434 53.050 -0.210 0.000 0.921 306 N CB 1.779 40.189 38.487 -0.127 0.000 1.195 306 N HN -0.068 nan 8.380 nan 0.000 0.492 307 E N 2.169 122.299 120.200 -0.116 0.000 2.106 307 E HA -0.213 4.137 4.350 -0.000 0.000 0.192 307 E C 0.467 177.050 176.600 -0.027 0.000 0.984 307 E CA 1.358 57.721 56.400 -0.062 0.000 0.806 307 E CB 0.344 30.021 29.700 -0.039 0.000 0.750 307 E HN 0.532 nan 8.360 nan 0.000 0.458 308 E N 1.160 121.341 120.200 -0.031 0.000 2.055 308 E HA -0.192 4.158 4.350 -0.000 0.000 0.209 308 E C 0.718 177.312 176.600 -0.010 0.000 1.036 308 E CA 1.327 57.717 56.400 -0.016 0.000 0.849 308 E CB -0.212 29.476 29.700 -0.020 0.000 0.767 308 E HN -0.040 nan 8.360 nan 0.000 0.461 309 K N 1.054 121.445 120.400 -0.014 0.000 2.118 309 K HA 0.028 4.347 4.320 -0.000 0.000 0.240 309 K C 0.473 177.066 176.600 -0.011 0.000 1.035 309 K CA 0.225 56.502 56.287 -0.017 0.000 0.899 309 K CB 0.149 32.635 32.500 -0.023 0.000 1.085 309 K HN 0.195 nan 8.250 nan 0.000 0.498 310 D N -0.277 120.101 120.400 -0.038 0.000 2.395 310 D HA 0.060 4.700 4.640 -0.000 0.000 0.250 310 D C -0.871 175.434 176.300 0.009 0.000 1.203 310 D CA -0.084 53.906 54.000 -0.017 0.000 0.872 310 D CB -0.111 40.654 40.800 -0.057 0.000 0.941 310 D HN 0.327 nan 8.370 nan 0.000 0.504 311 A N 0.069 122.918 122.820 0.048 0.000 2.520 311 A HA 0.469 4.789 4.320 -0.000 0.000 0.298 311 A C -1.180 176.579 177.584 0.292 0.000 1.051 311 A CA -0.979 51.147 52.037 0.148 0.000 0.690 311 A CB 0.605 19.623 19.000 0.031 0.000 1.281 311 A HN 0.153 nan 8.150 nan 0.000 0.402 312 W N 0.661 122.097 121.300 0.227 0.000 2.034 312 W HA 0.365 5.024 4.660 -0.001 0.000 0.357 312 W C 0.648 177.306 176.519 0.232 0.000 1.326 312 W CA 0.987 58.479 57.345 0.245 0.000 1.318 312 W CB 0.417 30.052 29.460 0.292 0.000 1.193 312 W HN 0.784 nan 8.180 nan 0.000 0.620 313 D N 0.556 121.206 120.400 0.417 0.000 2.401 313 D HA -0.010 4.629 4.640 -0.000 0.000 0.254 313 D C 0.874 177.293 176.300 0.199 0.000 1.192 313 D CA 0.128 54.273 54.000 0.242 0.000 0.885 313 D CB 1.316 42.227 40.800 0.186 0.000 1.147 313 D HN 0.189 nan 8.370 nan 0.000 0.478 314 V N 4.837 124.705 119.914 -0.076 0.000 2.343 314 V HA -0.209 3.911 4.120 -0.000 0.000 0.247 314 V C 2.176 178.120 176.094 -0.251 0.000 1.051 314 V CA 2.285 64.315 62.300 -0.451 0.000 1.036 314 V CB -0.453 30.807 31.823 -0.937 0.000 0.654 314 V HN 0.746 nan 8.190 nan 0.000 0.451 315 K N -0.822 119.500 120.400 -0.131 0.000 2.057 315 K HA -0.157 4.163 4.320 -0.000 0.000 0.206 315 K C 2.152 178.758 176.600 0.009 0.000 1.050 315 K CA 2.013 58.247 56.287 -0.088 0.000 0.935 315 K CB -0.253 32.211 32.500 -0.060 0.000 0.715 315 K HN 0.477 nan 8.250 nan 0.000 0.439 316 M N 0.659 120.338 119.600 0.131 0.000 2.159 316 M HA -0.146 4.334 4.480 -0.000 0.000 0.263 316 M C 2.215 178.638 176.300 0.204 0.000 1.063 316 M CA 0.964 56.417 55.300 0.256 0.000 1.110 316 M CB -0.274 32.597 32.600 0.453 0.000 1.374 316 M HN 0.208 nan 8.290 nan 0.000 0.411 317 L N 0.726 122.003 121.223 0.090 0.000 2.017 317 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 317 L C 2.204 178.926 176.870 -0.246 0.000 1.073 317 L CA 1.609 56.209 54.840 -0.400 0.000 0.745 317 L CB -0.752 41.073 42.059 -0.389 0.000 0.894 317 L HN 0.202 nan 8.230 nan 0.000 0.432 318 L N -0.235 120.895 121.223 -0.155 0.000 2.046 318 L HA -0.216 4.124 4.340 -0.000 0.000 0.208 318 L C 2.372 179.279 176.870 0.063 0.000 1.077 318 L CA 1.873 56.663 54.840 -0.084 0.000 0.747 318 L CB -0.751 41.185 42.059 -0.206 0.000 0.896 318 L HN 0.423 nan 8.230 nan 0.000 0.432 319 E N -1.083 119.163 120.200 0.077 0.000 2.077 319 E HA -0.304 4.046 4.350 -0.000 0.000 0.193 319 E C 2.136 178.786 176.600 0.084 0.000 0.989 319 E CA 1.327 57.806 56.400 0.132 0.000 0.800 319 E CB -0.164 29.603 29.700 0.111 0.000 0.746 319 E HN 0.522 nan 8.360 nan 0.000 0.452 320 Q N 0.404 120.221 119.800 0.028 0.000 2.050 320 Q HA -0.189 4.151 4.340 -0.000 0.000 0.202 320 Q C 1.843 177.868 176.000 0.041 0.000 0.980 320 Q CA 1.400 57.222 55.803 0.032 0.000 0.840 320 Q CB -0.384 28.317 28.738 -0.061 0.000 0.898 320 Q HN 0.314 nan 8.270 nan 0.000 0.424 321 F N 0.328 120.127 119.950 -0.251 0.000 2.095 321 F HA -0.214 4.313 4.527 -0.000 0.000 0.298 321 F C 2.074 177.691 175.800 -0.304 0.000 1.104 321 F CA 1.935 59.608 58.000 -0.546 0.000 1.232 321 F CB -0.743 37.870 39.000 -0.645 0.000 0.987 321 F HN 0.044 nan 8.300 nan 0.000 0.475 322 S N 0.480 116.019 115.700 -0.269 0.000 2.359 322 S HA -0.236 4.234 4.470 -0.000 0.000 0.224 322 S C 1.839 176.336 174.600 -0.171 0.000 1.035 322 S CA 1.556 59.615 58.200 -0.235 0.000 1.018 322 S CB -1.011 62.200 63.200 0.019 0.000 0.876 322 S HN 0.530 nan 8.310 nan 0.000 0.448 323 F N 2.795 122.636 119.950 -0.182 0.000 2.046 323 F HA -0.176 4.351 4.527 -0.000 0.000 0.297 323 F C 1.987 177.703 175.800 -0.140 0.000 1.123 323 F CA 1.801 59.716 58.000 -0.142 0.000 1.199 323 F CB -0.445 38.499 39.000 -0.093 0.000 0.972 323 F HN 0.114 nan 8.300 nan 0.000 0.474 324 D N 0.058 120.449 120.400 -0.015 0.000 2.178 324 D HA -0.134 4.506 4.640 -0.000 0.000 0.202 324 D C 1.915 178.135 176.300 -0.135 0.000 0.974 324 D CA 1.194 55.160 54.000 -0.055 0.000 0.841 324 D CB -0.253 40.573 40.800 0.044 0.000 0.953 324 D HN 0.340 nan 8.370 nan 0.000 0.478 325 I N 0.357 120.729 120.570 -0.330 0.000 3.875 325 I HA 0.135 4.305 4.170 -0.000 0.000 0.329 325 I C 1.825 177.795 176.117 -0.245 0.000 1.295 325 I CA -0.137 60.964 61.300 -0.331 0.000 1.129 325 I CB -0.137 37.397 38.000 -0.776 0.000 1.008 325 I HN -0.180 nan 8.210 nan 0.000 0.413 326 A N 0.313 123.009 122.820 -0.207 0.000 1.903 326 A HA -0.303 4.017 4.320 -0.000 0.000 0.219 326 A C 2.246 179.856 177.584 0.043 0.000 1.191 326 A CA 2.276 54.287 52.037 -0.043 0.000 0.638 326 A CB -0.586 18.325 19.000 -0.147 0.000 0.823 326 A HN 0.506 nan 8.150 nan 0.000 0.451 327 E N -0.152 120.028 120.200 -0.033 0.000 2.106 327 E HA -0.158 4.192 4.350 -0.000 0.000 0.192 327 E C 1.908 178.473 176.600 -0.058 0.000 0.984 327 E CA 1.708 58.096 56.400 -0.019 0.000 0.806 327 E CB -0.187 29.497 29.700 -0.027 0.000 0.750 327 E HN 0.752 nan 8.360 nan 0.000 0.458 328 E N -0.397 119.763 120.200 -0.067 0.000 2.076 328 E HA -0.043 4.307 4.350 -0.000 0.000 0.190 328 E C 2.018 178.548 176.600 -0.117 0.000 0.979 328 E CA 0.723 57.082 56.400 -0.067 0.000 0.807 328 E CB -0.141 29.544 29.700 -0.025 0.000 0.761 328 E HN 0.343 nan 8.360 nan 0.000 0.454 329 A N 0.918 123.647 122.820 -0.152 0.000 2.019 329 A HA -0.190 4.130 4.320 -0.000 0.000 0.219 329 A C 2.249 179.585 177.584 -0.414 0.000 1.164 329 A CA 1.331 53.252 52.037 -0.193 0.000 0.644 329 A CB -0.528 18.393 19.000 -0.133 0.000 0.805 329 A HN 0.119 nan 8.150 nan 0.000 0.449 330 S N -0.336 114.983 115.700 -0.636 0.000 2.380 330 S HA -0.203 4.266 4.470 -0.000 0.000 0.229 330 S C 1.769 176.096 174.600 -0.455 0.000 1.043 330 S CA 2.037 59.684 58.200 -0.922 0.000 1.038 330 S CB -0.213 62.739 63.200 -0.413 0.000 0.872 330 S HN 0.715 nan 8.310 nan 0.000 0.456 331 K N 0.457 120.702 120.400 -0.258 0.000 2.444 331 K HA 0.131 4.451 4.320 -0.000 0.000 0.193 331 K C 0.167 176.702 176.600 -0.108 0.000 1.024 331 K CA 0.021 56.220 56.287 -0.146 0.000 1.077 331 K CB 0.518 32.962 32.500 -0.093 0.000 0.833 331 K HN 0.374 nan 8.250 nan 0.000 0.517 332 V N -3.816 116.025 119.914 -0.121 0.000 3.074 332 V HA 0.220 4.340 4.120 -0.000 0.000 0.314 332 V C 1.146 177.206 176.094 -0.058 0.000 1.117 332 V CA -1.339 60.921 62.300 -0.066 0.000 1.014 332 V CB 1.261 33.063 31.823 -0.035 0.000 1.057 332 V HN 0.135 nan 8.190 nan 0.000 0.438 333 c N 1.865 120.447 118.600 -0.029 0.000 2.446 333 c HA 0.311 4.881 4.570 -0.000 0.000 0.277 333 c C 0.647 174.738 174.090 0.001 0.000 1.275 333 c CA 0.851 57.174 56.329 -0.010 0.000 1.727 333 c CB -1.405 41.091 42.510 -0.024 0.000 2.010 333 c HN 0.699 nan 8.230 nan 0.000 0.486 334 L N -0.075 121.158 121.223 0.017 0.000 2.424 334 L HA 0.662 5.001 4.340 -0.000 0.000 0.258 334 L C -0.604 176.327 176.870 0.101 0.000 0.995 334 L CA -0.375 54.508 54.840 0.072 0.000 0.821 334 L CB 1.830 43.957 42.059 0.113 0.000 1.383 334 L HN 0.130 nan 8.230 nan 0.000 0.410 335 A N 0.499 123.411 122.820 0.153 0.000 2.343 335 A HA 0.695 5.015 4.320 -0.000 0.000 0.316 335 A C -1.492 176.294 177.584 0.337 0.000 1.104 335 A CA -0.364 51.805 52.037 0.220 0.000 0.768 335 A CB 1.052 20.133 19.000 0.134 0.000 1.213 335 A HN 0.758 nan 8.150 nan 0.000 0.456 336 H N 2.502 121.684 119.070 0.186 0.000 2.667 336 H HA 0.481 5.037 4.556 -0.000 0.000 0.353 336 H C -1.870 173.320 175.328 -0.230 0.000 1.072 336 H CA -0.506 55.525 56.048 -0.029 0.000 1.214 336 H CB 1.784 31.501 29.762 -0.074 0.000 1.600 336 H HN 0.619 nan 8.280 nan 0.000 0.527 337 L N 5.466 126.155 121.223 -0.891 0.000 2.275 337 L HA 0.389 4.728 4.340 -0.000 0.000 0.288 337 L C -1.582 174.883 176.870 -0.676 0.000 1.046 337 L CA -0.104 54.185 54.840 -0.917 0.000 0.805 337 L CB 0.173 41.281 42.059 -1.584 0.000 1.193 337 L HN 0.342 nan 8.230 nan 0.000 0.426 338 F N 3.932 123.713 119.950 -0.281 0.000 2.415 338 F HA 0.651 5.178 4.527 -0.001 0.000 0.348 338 F C 0.728 176.454 175.800 -0.123 0.000 1.119 338 F CA -0.156 57.681 58.000 -0.271 0.000 1.069 338 F CB 1.866 40.413 39.000 -0.754 0.000 1.124 338 F HN 0.605 nan 8.300 nan 0.000 0.472 339 T N 1.912 116.596 114.554 0.216 0.000 2.716 339 T HA 0.473 4.823 4.350 -0.000 0.000 0.286 339 T C -2.049 172.892 174.700 0.401 0.000 1.052 339 T CA -0.452 61.815 62.100 0.279 0.000 1.024 339 T CB 1.058 69.986 68.868 0.100 0.000 1.349 339 T HN 0.421 nan 8.240 nan 0.000 0.525 340 Y N 1.580 121.933 120.300 0.087 0.000 2.563 340 Y HA 0.520 5.070 4.550 -0.000 0.000 0.351 340 Y C -0.676 175.124 175.900 -0.167 0.000 1.087 340 Y CA -0.375 57.712 58.100 -0.021 0.000 1.272 340 Y CB 0.515 38.983 38.460 0.012 0.000 1.095 340 Y HN 0.553 nan 8.280 nan 0.000 0.620 341 Q N 2.320 121.838 119.800 -0.470 0.000 2.331 341 Q HA 0.207 4.546 4.340 -0.000 0.000 0.272 341 Q C -1.523 174.013 176.000 -0.774 0.000 1.062 341 Q CA -0.999 54.471 55.803 -0.556 0.000 0.806 341 Q CB 2.214 30.550 28.738 -0.671 0.000 1.312 341 Q HN 0.378 nan 8.270 nan 0.000 0.431 342 D N 2.768 122.852 120.400 -0.526 0.000 2.517 342 D HA 0.138 4.778 4.640 -0.000 0.000 0.220 342 D C -0.737 175.379 176.300 -0.307 0.000 1.158 342 D CA -0.200 53.538 54.000 -0.438 0.000 0.992 342 D CB -0.136 40.469 40.800 -0.324 0.000 1.058 342 D HN 0.201 nan 8.370 nan 0.000 0.516 343 F N 1.428 121.295 119.950 -0.138 0.000 2.628 343 F HA 0.022 4.548 4.527 -0.001 0.000 0.362 343 F C 1.524 177.248 175.800 -0.126 0.000 1.148 343 F CA -0.300 57.645 58.000 -0.091 0.000 1.352 343 F CB 0.091 39.048 39.000 -0.071 0.000 1.081 343 F HN 0.228 nan 8.300 nan 0.000 0.605 344 D N 2.392 122.875 120.400 0.139 0.000 2.449 344 D HA 0.021 4.661 4.640 -0.000 0.000 0.236 344 D C 0.491 176.794 176.300 0.005 0.000 1.149 344 D CA 0.291 54.310 54.000 0.033 0.000 0.878 344 D CB 0.346 41.175 40.800 0.048 0.000 1.198 344 D HN 0.539 nan 8.370 nan 0.000 0.446 345 M N 2.279 121.875 119.600 -0.006 0.000 2.206 345 M HA -0.246 4.234 4.480 -0.000 0.000 0.197 345 M C 0.978 177.296 176.300 0.031 0.000 0.375 345 M CA 0.847 56.175 55.300 0.047 0.000 0.410 345 M CB -2.154 30.479 32.600 0.054 0.000 1.204 345 M HN 0.790 nan 8.290 nan 0.000 0.932 346 G N -0.386 108.334 108.800 -0.133 0.000 2.168 346 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.257 346 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.257 346 G C 0.114 175.005 174.900 -0.015 0.000 0.997 346 G CA 0.687 45.711 45.100 -0.128 0.000 0.708 346 G HN 0.567 nan 8.290 nan 0.000 0.520 347 T N 0.017 114.583 114.554 0.021 0.000 2.919 347 T HA 0.466 4.815 4.350 -0.000 0.000 0.302 347 T C 1.709 176.501 174.700 0.153 0.000 1.031 347 T CA 0.426 62.559 62.100 0.056 0.000 1.127 347 T CB 1.237 70.108 68.868 0.006 0.000 0.952 347 T HN 0.236 nan 8.240 nan 0.000 0.540 348 L N 1.515 122.808 121.223 0.118 0.000 2.717 348 L HA 0.452 4.792 4.340 -0.000 0.000 0.239 348 L C 1.201 178.188 176.870 0.194 0.000 1.086 348 L CA -0.112 54.828 54.840 0.166 0.000 0.897 348 L CB 0.431 42.540 42.059 0.083 0.000 1.214 348 L HN 0.807 nan 8.230 nan 0.000 0.508 349 G N -0.513 108.338 108.800 0.086 0.000 2.495 349 G HA2 0.551 4.511 3.960 -0.000 0.000 0.294 349 G HA3 0.551 4.511 3.960 -0.000 0.000 0.294 349 G C -2.251 172.626 174.900 -0.038 0.000 1.397 349 G CA -0.302 44.823 45.100 0.041 0.000 0.790 349 G HN -0.171 nan 8.290 nan 0.000 0.486 350 L N -0.774 120.412 121.223 -0.062 0.000 2.710 350 L HA 0.786 5.126 4.340 -0.000 0.000 0.260 350 L C -0.954 175.856 176.870 -0.100 0.000 0.993 350 L CA -0.635 54.146 54.840 -0.098 0.000 0.877 350 L CB 2.021 43.928 42.059 -0.255 0.000 1.461 350 L HN 1.588 nan 8.230 nan 0.000 0.413 351 A N 1.182 123.915 122.820 -0.144 0.000 2.601 351 A HA 0.664 4.984 4.320 -0.000 0.000 0.291 351 A C -2.217 175.212 177.584 -0.259 0.000 1.075 351 A CA -0.465 51.494 52.037 -0.130 0.000 0.671 351 A CB 1.182 20.276 19.000 0.156 0.000 1.277 351 A HN 0.478 nan 8.150 nan 0.000 0.417 352 Y N 0.172 120.485 120.300 0.021 0.000 2.309 352 Y HA 0.425 4.975 4.550 -0.000 0.000 0.327 352 Y C 0.717 176.629 175.900 0.020 0.000 1.172 352 Y CA -0.043 58.055 58.100 -0.004 0.000 1.280 352 Y CB 1.166 39.640 38.460 0.023 0.000 1.234 352 Y HN 0.384 nan 8.280 nan 0.000 0.512 353 V N 3.758 123.751 119.914 0.131 0.000 2.461 353 V HA 0.365 4.485 4.120 -0.000 0.000 0.275 353 V C 0.803 176.963 176.094 0.110 0.000 1.047 353 V CA -0.514 61.852 62.300 0.109 0.000 0.955 353 V CB 0.628 32.468 31.823 0.029 0.000 0.988 353 V HN 0.984 nan 8.190 nan 0.000 0.471 354 G N 3.389 112.253 108.800 0.107 0.000 2.588 354 G HA2 0.573 4.533 3.960 -0.000 0.000 0.278 354 G HA3 0.573 4.533 3.960 -0.000 0.000 0.278 354 G C -0.107 174.795 174.900 0.004 0.000 1.307 354 G CA 0.365 45.491 45.100 0.043 0.000 1.016 354 G HN 1.163 nan 8.290 nan 0.000 0.503 355 S N -1.109 114.565 115.700 -0.042 0.000 2.597 355 S HA 0.483 4.953 4.470 -0.000 0.000 0.274 355 S C -2.356 172.182 174.600 -0.104 0.000 1.132 355 S CA -0.424 57.738 58.200 -0.063 0.000 0.835 355 S CB 2.004 65.175 63.200 -0.047 0.000 1.092 355 S HN 0.290 nan 8.310 nan 0.000 0.457 356 P HA -0.063 nan 4.420 nan 0.000 0.218 356 P C 0.138 177.359 177.300 -0.132 0.000 1.149 356 P CA 0.732 63.744 63.100 -0.147 0.000 0.817 356 P CB -0.224 31.385 31.700 -0.153 0.000 0.785 357 R N 0.206 120.639 120.500 -0.111 0.000 2.523 357 R HA 0.113 4.452 4.340 -0.000 0.000 0.281 357 R C 1.590 177.816 176.300 -0.125 0.000 0.969 357 R CA 0.247 56.282 56.100 -0.108 0.000 1.093 357 R CB -0.008 30.236 30.300 -0.092 0.000 0.917 357 R HN 0.098 nan 8.270 nan 0.000 0.408 358 A N 3.645 126.390 122.820 -0.125 0.000 2.067 358 A HA -0.141 4.179 4.320 -0.000 0.000 0.219 358 A C 1.205 178.682 177.584 -0.178 0.000 1.158 358 A CA 1.130 53.085 52.037 -0.136 0.000 0.661 358 A CB -0.213 18.720 19.000 -0.113 0.000 0.801 358 A HN 0.839 nan 8.150 nan 0.000 0.452 359 N N 0.354 118.943 118.700 -0.186 0.000 2.389 359 N HA 0.086 4.826 4.740 -0.000 0.000 0.237 359 N C -0.164 175.167 175.510 -0.298 0.000 1.148 359 N CA 0.044 52.940 53.050 -0.256 0.000 0.854 359 N CB 0.112 38.494 38.487 -0.175 0.000 1.115 359 N HN 0.385 nan 8.380 nan 0.000 0.492 360 S N -0.879 114.655 115.700 -0.277 0.000 2.489 360 S HA 0.213 4.683 4.470 -0.000 0.000 0.291 360 S C 0.627 175.045 174.600 -0.303 0.000 1.151 360 S CA -0.648 57.431 58.200 -0.202 0.000 1.082 360 S CB 1.078 64.210 63.200 -0.113 0.000 1.019 360 S HN 0.251 nan 8.310 nan 0.000 0.492 361 H N 2.986 121.998 119.070 -0.097 0.000 2.506 361 H HA 0.231 4.787 4.556 -0.001 0.000 0.289 361 H C 1.423 176.703 175.328 -0.080 0.000 1.009 361 H CA 0.399 56.397 56.048 -0.085 0.000 1.303 361 H CB -0.203 29.491 29.762 -0.112 0.000 1.453 361 H HN 0.753 nan 8.280 nan 0.000 0.526 362 G N 0.197 109.018 108.800 0.034 0.000 2.539 362 G HA2 0.397 4.356 3.960 -0.000 0.000 0.258 362 G HA3 0.397 4.356 3.960 -0.000 0.000 0.258 362 G C 0.451 175.392 174.900 0.069 0.000 1.202 362 G CA 0.451 45.566 45.100 0.025 0.000 0.851 362 G HN 0.561 nan 8.290 nan 0.000 0.556 363 G N -1.276 107.604 108.800 0.132 0.000 2.645 363 G HA2 0.114 4.074 3.960 -0.000 0.000 0.239 363 G HA3 0.114 4.074 3.960 -0.000 0.000 0.239 363 G C 0.397 175.330 174.900 0.054 0.000 1.331 363 G CA 0.338 45.509 45.100 0.118 0.000 0.890 363 G HN 2.154 nan 8.290 nan 0.000 0.572 364 V N -2.570 117.342 119.914 -0.003 0.000 2.814 364 V HA 0.342 4.461 4.120 -0.000 0.000 0.307 364 V C 1.346 177.424 176.094 -0.028 0.000 1.089 364 V CA -0.003 62.270 62.300 -0.045 0.000 1.212 364 V CB -0.568 31.164 31.823 -0.151 0.000 0.912 364 V HN 2.487 nan 8.190 nan 0.000 0.497 365 c N 4.339 122.939 118.600 -0.002 0.000 0.923 365 c HA -0.057 4.513 4.570 -0.000 0.000 0.148 365 c C -1.631 172.467 174.090 0.014 0.000 0.362 365 c CA -0.444 55.883 56.329 -0.003 0.000 2.023 365 c CB -1.901 40.590 42.510 -0.031 0.000 2.784 365 c HN 1.117 nan 8.230 nan 0.000 0.900 366 P HA 0.233 nan 4.420 nan 0.000 0.270 366 P C -0.592 176.832 177.300 0.207 0.000 1.242 366 P CA 0.675 63.827 63.100 0.087 0.000 0.768 366 P CB 0.715 32.300 31.700 -0.192 0.000 0.820 367 K N 3.417 123.988 120.400 0.286 0.000 2.559 367 K HA 0.468 4.788 4.320 -0.000 0.000 0.249 367 K C -0.359 176.480 176.600 0.400 0.000 0.958 367 K CA -0.690 55.740 56.287 0.240 0.000 0.901 367 K CB 1.601 34.074 32.500 -0.045 0.000 1.124 367 K HN 0.465 nan 8.250 nan 0.000 0.437 368 A N 3.372 126.427 122.820 0.390 0.000 2.520 368 A HA 0.211 4.531 4.320 -0.000 0.000 0.235 368 A C -1.093 176.849 177.584 0.595 0.000 1.065 368 A CA 0.675 52.713 52.037 0.002 0.000 0.764 368 A CB -0.128 18.716 19.000 -0.260 0.000 1.002 368 A HN 0.715 nan 8.150 nan 0.000 0.502 369 Y N 0.674 120.901 120.300 -0.122 0.000 2.105 369 Y HA 0.098 4.648 4.550 0.000 0.000 0.312 369 Y C 0.167 175.992 175.900 -0.126 0.000 1.205 369 Y CA -0.552 57.514 58.100 -0.055 0.000 1.583 369 Y CB -0.769 37.660 38.460 -0.051 0.000 1.301 369 Y HN 0.796 nan 8.280 nan 0.000 0.376 370 Y N 1.051 121.226 120.300 -0.208 0.000 2.692 370 Y HA -0.494 4.056 4.550 -0.001 0.000 0.254 370 Y C 1.934 177.775 175.900 -0.099 0.000 1.417 370 Y CA 2.508 60.488 58.100 -0.199 0.000 0.987 370 Y CB -0.450 37.876 38.460 -0.225 0.000 0.777 370 Y HN 0.584 nan 8.280 nan 0.000 0.557 371 S N 0.339 116.091 115.700 0.088 0.000 3.701 371 S HA -0.133 4.337 4.470 -0.000 0.000 0.285 371 S C -1.815 172.740 174.600 -0.076 0.000 1.635 371 S CA 0.554 58.773 58.200 0.031 0.000 1.364 371 S CB -0.921 62.298 63.200 0.032 0.000 0.569 371 S HN 0.337 nan 8.310 nan 0.000 0.345 372 P HA -0.103 nan 4.420 nan 0.000 0.031 372 P C 0.165 177.438 177.300 -0.045 0.000 0.663 372 P CA 1.152 64.214 63.100 -0.064 0.000 1.013 372 P CB -1.011 30.652 31.700 -0.061 0.000 1.852 373 V N -4.945 114.955 119.914 -0.023 0.000 0.657 373 V HA 0.017 4.137 4.120 -0.000 0.000 0.092 373 V C 0.589 176.654 176.094 -0.048 0.000 1.239 373 V CA 0.304 62.602 62.300 -0.004 0.000 3.204 373 V CB -2.023 29.787 31.823 -0.022 0.000 0.429 373 V HN 0.568 nan 8.190 nan 0.000 0.420 374 G N 0.711 109.373 108.800 -0.231 0.000 2.225 374 G HA2 0.479 4.439 3.960 -0.000 0.000 0.184 374 G HA3 0.479 4.439 3.960 -0.000 0.000 0.184 374 G C -0.650 173.771 174.900 -0.798 0.000 2.549 374 G CA 0.793 45.328 45.100 -0.942 0.000 0.925 374 G HN 1.141 nan 8.290 nan 0.000 0.550 375 K N 0.661 120.808 120.400 -0.422 0.000 2.276 375 K HA 0.427 4.747 4.320 -0.000 0.000 0.198 375 K C 0.971 177.468 176.600 -0.172 0.000 1.052 375 K CA 1.068 57.267 56.287 -0.147 0.000 0.984 375 K CB 0.375 32.948 32.500 0.122 0.000 0.836 375 K HN 0.487 nan 8.250 nan 0.000 0.490 376 K N -0.456 119.775 120.400 -0.282 0.000 1.998 376 K HA 0.322 4.642 4.320 -0.000 0.000 0.250 376 K C -1.069 175.322 176.600 -0.348 0.000 0.935 376 K CA -1.060 55.085 56.287 -0.236 0.000 0.795 376 K CB 0.243 32.672 32.500 -0.119 0.000 1.581 376 K HN -0.211 nan 8.250 nan 0.000 0.493 377 N N 2.210 120.775 118.700 -0.224 0.000 2.447 377 N HA 0.151 4.891 4.740 -0.000 0.000 0.263 377 N C -0.551 174.697 175.510 -0.436 0.000 1.226 377 N CA 0.310 53.188 53.050 -0.287 0.000 0.906 377 N CB -0.211 38.125 38.487 -0.252 0.000 1.060 377 N HN 0.377 nan 8.380 nan 0.000 0.468 378 I N -0.969 119.295 120.570 -0.509 0.000 2.785 378 I HA 0.559 4.729 4.170 -0.000 0.000 0.302 378 I C -1.294 174.467 176.117 -0.593 0.000 1.069 378 I CA -1.060 59.975 61.300 -0.441 0.000 1.045 378 I CB 1.699 39.574 38.000 -0.209 0.000 1.236 378 I HN 0.173 nan 8.210 nan 0.000 0.429 379 Y N 3.809 124.053 120.300 -0.094 0.000 2.364 379 Y HA 0.527 5.076 4.550 -0.001 0.000 0.340 379 Y C 0.227 176.059 175.900 -0.112 0.000 0.975 379 Y CA -0.831 57.232 58.100 -0.061 0.000 1.089 379 Y CB 1.998 40.427 38.460 -0.051 0.000 1.192 379 Y HN 0.418 nan 8.280 nan 0.000 0.454 380 L N 3.574 124.771 121.223 -0.044 0.000 2.805 380 L HA 0.139 4.479 4.340 -0.000 0.000 0.237 380 L C 0.345 177.214 176.870 -0.001 0.000 1.252 380 L CA -0.168 54.515 54.840 -0.261 0.000 1.064 380 L CB -0.547 41.088 42.059 -0.707 0.000 1.361 380 L HN 0.634 nan 8.230 nan 0.000 0.474 381 N N -0.053 118.708 118.700 0.101 0.000 3.052 381 N HA 0.025 4.765 4.740 -0.000 0.000 0.302 381 N C -0.187 175.430 175.510 0.179 0.000 1.332 381 N CA -0.161 52.966 53.050 0.129 0.000 1.129 381 N CB 0.115 38.651 38.487 0.083 0.000 1.436 381 N HN 0.256 nan 8.380 nan 0.000 0.536 382 S N -2.107 113.760 115.700 0.278 0.000 2.627 382 S HA 0.962 5.432 4.470 -0.000 0.000 0.283 382 S C -0.139 174.601 174.600 0.235 0.000 1.127 382 S CA -0.586 57.786 58.200 0.287 0.000 0.863 382 S CB 2.261 65.639 63.200 0.297 0.000 1.121 382 S HN 0.484 nan 8.310 nan 0.000 0.479 383 G N -0.270 108.571 108.800 0.069 0.000 2.559 383 G HA2 0.633 4.593 3.960 -0.000 0.000 0.291 383 G HA3 0.633 4.593 3.960 -0.000 0.000 0.291 383 G C -1.890 172.557 174.900 -0.755 0.000 1.424 383 G CA -0.431 44.576 45.100 -0.155 0.000 0.786 383 G HN 1.571 nan 8.290 nan 0.000 0.485 384 L N -2.708 118.082 121.223 -0.722 0.000 2.469 384 L HA 0.976 5.315 4.340 -0.000 0.000 0.256 384 L C -0.588 176.059 176.870 -0.373 0.000 1.006 384 L CA -0.796 53.526 54.840 -0.863 0.000 0.832 384 L CB 1.831 43.579 42.059 -0.519 0.000 1.421 384 L HN 0.489 nan 8.230 nan 0.000 0.410 385 T N 0.758 115.139 114.554 -0.289 0.000 2.848 385 T HA 0.641 4.991 4.350 -0.000 0.000 0.285 385 T C -0.855 173.901 174.700 0.094 0.000 0.995 385 T CA -0.483 61.618 62.100 0.001 0.000 0.970 385 T CB 1.603 70.476 68.868 0.008 0.000 0.976 385 T HN 0.823 nan 8.240 nan 0.000 0.441 386 S N 1.119 116.935 115.700 0.193 0.000 2.509 386 S HA 0.527 4.997 4.470 -0.000 0.000 0.297 386 S C 0.960 175.649 174.600 0.148 0.000 1.118 386 S CA -0.586 57.691 58.200 0.128 0.000 1.074 386 S CB 0.862 63.991 63.200 -0.118 0.000 1.038 386 S HN 0.827 nan 8.310 nan 0.000 0.498 387 T N 0.925 115.600 114.554 0.201 0.000 3.214 387 T HA 0.364 4.714 4.350 -0.000 0.000 0.264 387 T C 0.087 174.764 174.700 -0.038 0.000 1.012 387 T CA -0.362 61.859 62.100 0.202 0.000 0.901 387 T CB -0.311 68.775 68.868 0.364 0.000 1.070 387 T HN 0.485 nan 8.240 nan 0.000 0.561 388 K N 1.410 121.578 120.400 -0.387 0.000 2.270 388 K HA 0.477 4.797 4.320 -0.000 0.000 0.255 388 K C -1.416 174.952 176.600 -0.386 0.000 0.936 388 K CA -0.766 55.111 56.287 -0.684 0.000 0.809 388 K CB 1.212 32.890 32.500 -1.370 0.000 1.131 388 K HN 0.265 nan 8.250 nan 0.000 0.427 389 N N 3.425 121.973 118.700 -0.254 0.000 2.452 389 N HA 0.125 4.864 4.740 -0.000 0.000 0.277 389 N C -1.428 174.016 175.510 -0.110 0.000 1.078 389 N CA -0.391 52.525 53.050 -0.224 0.000 0.947 389 N CB 0.719 39.145 38.487 -0.101 0.000 1.655 389 N HN 0.660 nan 8.380 nan 0.000 0.490 390 Y N 1.722 121.976 120.300 -0.077 0.000 3.389 390 Y HA -0.246 4.303 4.550 -0.000 0.000 0.213 390 Y C 1.359 177.220 175.900 -0.066 0.000 1.272 390 Y CA 1.733 59.799 58.100 -0.056 0.000 1.444 390 Y CB -1.742 36.699 38.460 -0.030 0.000 1.445 390 Y HN 0.967 nan 8.280 nan 0.000 0.583 391 G N -1.173 107.607 108.800 -0.033 0.000 2.179 391 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.260 391 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.260 391 G C 0.282 175.162 174.900 -0.033 0.000 0.977 391 G CA 0.534 45.614 45.100 -0.033 0.000 0.641 391 G HN 0.508 nan 8.290 nan 0.000 0.533 392 K N -0.471 119.910 120.400 -0.032 0.000 2.509 392 K HA 0.585 4.905 4.320 -0.000 0.000 0.266 392 K C -0.487 176.123 176.600 0.017 0.000 0.987 392 K CA -0.655 55.642 56.287 0.016 0.000 0.868 392 K CB 1.474 33.999 32.500 0.043 0.000 1.421 392 K HN 0.024 nan 8.250 nan 0.000 0.444 393 T N 2.404 117.026 114.554 0.113 0.000 2.870 393 T HA 0.200 4.549 4.350 -0.000 0.000 0.300 393 T C 0.626 175.390 174.700 0.106 0.000 0.989 393 T CA -0.414 61.791 62.100 0.175 0.000 1.139 393 T CB -0.195 68.790 68.868 0.196 0.000 0.920 393 T HN 0.422 nan 8.240 nan 0.000 0.537 394 I N 1.238 121.870 120.570 0.103 0.000 2.945 394 I HA 0.383 4.553 4.170 -0.000 0.000 0.292 394 I C 0.249 176.440 176.117 0.123 0.000 1.093 394 I CA -0.988 60.373 61.300 0.101 0.000 1.336 394 I CB 0.289 38.349 38.000 0.101 0.000 1.435 394 I HN 0.431 nan 8.210 nan 0.000 0.593 395 L N 2.671 123.955 121.223 0.102 0.000 2.483 395 L HA 0.044 4.384 4.340 -0.000 0.000 0.276 395 L C 1.957 178.906 176.870 0.131 0.000 1.213 395 L CA 0.072 54.971 54.840 0.099 0.000 0.843 395 L CB 0.717 42.815 42.059 0.065 0.000 1.107 395 L HN 0.889 nan 8.230 nan 0.000 0.487 396 T N -1.299 113.334 114.554 0.132 0.000 2.833 396 T HA -0.199 4.151 4.350 -0.000 0.000 0.269 396 T C 1.554 176.310 174.700 0.093 0.000 1.054 396 T CA 1.340 63.525 62.100 0.142 0.000 1.135 396 T CB -0.244 68.673 68.868 0.082 0.000 0.869 396 T HN 0.756 nan 8.240 nan 0.000 0.466 397 K N 1.469 121.906 120.400 0.061 0.000 2.148 397 K HA -0.070 4.250 4.320 -0.000 0.000 0.204 397 K C 2.089 178.727 176.600 0.063 0.000 1.050 397 K CA 1.492 57.806 56.287 0.044 0.000 0.942 397 K CB -0.223 32.288 32.500 0.018 0.000 0.724 397 K HN 0.443 nan 8.250 nan 0.000 0.446 398 E N 0.872 121.120 120.200 0.080 0.000 2.107 398 E HA -0.087 4.263 4.350 -0.000 0.000 0.191 398 E C 2.173 178.849 176.600 0.126 0.000 0.982 398 E CA 0.869 57.323 56.400 0.089 0.000 0.809 398 E CB -0.113 29.638 29.700 0.086 0.000 0.756 398 E HN 0.504 nan 8.360 nan 0.000 0.459 399 A N 1.829 124.751 122.820 0.171 0.000 1.908 399 A HA -0.237 4.082 4.320 -0.000 0.000 0.218 399 A C 1.620 179.340 177.584 0.227 0.000 1.181 399 A CA 1.841 54.025 52.037 0.244 0.000 0.627 399 A CB -0.400 18.811 19.000 0.352 0.000 0.818 399 A HN 0.099 nan 8.150 nan 0.000 0.445 400 D N 0.118 120.616 120.400 0.163 0.000 2.117 400 D HA -0.111 4.529 4.640 -0.000 0.000 0.197 400 D C 1.898 178.281 176.300 0.139 0.000 0.987 400 D CA 1.050 55.134 54.000 0.139 0.000 0.829 400 D CB -0.361 40.487 40.800 0.081 0.000 0.961 400 D HN 0.475 nan 8.370 nan 0.000 0.460 401 L N 0.271 121.562 121.223 0.113 0.000 2.156 401 L HA -0.095 4.244 4.340 -0.000 0.000 0.208 401 L C 2.478 179.437 176.870 0.148 0.000 1.095 401 L CA 0.329 55.231 54.840 0.104 0.000 0.770 401 L CB -0.275 41.824 42.059 0.066 0.000 0.914 401 L HN -0.067 nan 8.230 nan 0.000 0.439 402 V N -0.231 119.772 119.914 0.148 0.000 2.255 402 V HA -0.324 3.796 4.120 -0.000 0.000 0.247 402 V C 2.559 178.784 176.094 0.219 0.000 1.051 402 V CA 2.543 64.939 62.300 0.160 0.000 1.018 402 V CB -0.897 31.025 31.823 0.165 0.000 0.641 402 V HN 0.479 nan 8.190 nan 0.000 0.445 403 T N -0.730 113.945 114.554 0.203 0.000 2.821 403 T HA -0.176 4.173 4.350 -0.000 0.000 0.267 403 T C 1.941 176.744 174.700 0.173 0.000 1.046 403 T CA 1.912 64.092 62.100 0.133 0.000 1.139 403 T CB -0.398 68.544 68.868 0.123 0.000 0.871 403 T HN 0.559 nan 8.240 nan 0.000 0.454 404 T N 0.663 115.353 114.554 0.228 0.000 2.684 404 T HA -0.161 4.189 4.350 -0.000 0.000 0.267 404 T C 1.751 176.649 174.700 0.330 0.000 1.036 404 T CA 1.731 64.023 62.100 0.320 0.000 1.148 404 T CB -0.433 68.539 68.868 0.173 0.000 0.863 404 T HN 0.615 nan 8.240 nan 0.000 0.436 405 H N 1.046 120.202 119.070 0.143 0.000 2.321 405 H HA -0.065 4.491 4.556 -0.000 0.000 0.300 405 H C 2.296 177.696 175.328 0.120 0.000 1.087 405 H CA 1.595 57.705 56.048 0.103 0.000 1.319 405 H CB 0.155 29.970 29.762 0.088 0.000 1.379 405 H HN 0.175 nan 8.280 nan 0.000 0.501 406 E N 0.233 120.654 120.200 0.369 0.000 2.072 406 E HA -0.109 4.241 4.350 -0.000 0.000 0.190 406 E C 2.328 179.125 176.600 0.329 0.000 0.982 406 E CA 0.389 57.027 56.400 0.396 0.000 0.803 406 E CB -0.354 29.598 29.700 0.419 0.000 0.755 406 E HN 0.375 nan 8.360 nan 0.000 0.453 407 L N 0.939 122.327 121.223 0.276 0.000 2.131 407 L HA -0.064 4.276 4.340 -0.000 0.000 0.210 407 L C 2.303 179.400 176.870 0.379 0.000 1.092 407 L CA 1.755 56.763 54.840 0.281 0.000 0.759 407 L CB -1.428 40.696 42.059 0.108 0.000 0.903 407 L HN 0.176 nan 8.230 nan 0.000 0.435 408 G N -1.648 107.372 108.800 0.367 0.000 2.446 408 G HA2 -0.301 3.658 3.960 -0.000 0.000 0.217 408 G HA3 -0.301 3.658 3.960 -0.000 0.000 0.217 408 G C 1.560 176.564 174.900 0.174 0.000 1.168 408 G CA 0.773 46.063 45.100 0.317 0.000 0.771 408 G HN 0.424 nan 8.290 nan 0.000 0.551 409 H N 0.542 119.706 119.070 0.156 0.000 2.357 409 H HA -0.013 4.543 4.556 -0.000 0.000 0.301 409 H C 2.634 178.055 175.328 0.154 0.000 1.082 409 H CA 1.302 57.408 56.048 0.098 0.000 1.342 409 H CB -0.491 29.308 29.762 0.062 0.000 1.389 409 H HN 0.444 nan 8.280 nan 0.000 0.511 410 N N -0.043 118.878 118.700 0.368 0.000 2.137 410 N HA -0.161 4.578 4.740 -0.000 0.000 0.190 410 N C 1.021 176.686 175.510 0.259 0.000 1.017 410 N CA 0.745 53.973 53.050 0.296 0.000 0.859 410 N CB -0.146 38.529 38.487 0.313 0.000 1.002 410 N HN 0.100 nan 8.380 nan 0.000 0.428 411 F N -0.406 119.598 119.950 0.090 0.000 2.811 411 F HA 0.184 4.711 4.527 -0.000 0.000 0.301 411 F C 1.774 177.537 175.800 -0.061 0.000 1.151 411 F CA 0.473 58.480 58.000 0.012 0.000 1.412 411 F CB 0.311 39.300 39.000 -0.019 0.000 1.113 411 F HN 0.097 nan 8.300 nan 0.000 0.579 412 G N -0.635 108.251 108.800 0.143 0.000 2.192 412 G HA2 -0.041 3.918 3.960 -0.000 0.000 0.193 412 G HA3 -0.041 3.918 3.960 -0.000 0.000 0.193 412 G C 0.333 175.275 174.900 0.069 0.000 0.999 412 G CA -0.299 44.839 45.100 0.064 0.000 0.659 412 G HN 0.546 nan 8.290 nan 0.000 0.503 413 A N 0.173 123.047 122.820 0.089 0.000 2.322 413 A HA 0.727 5.047 4.320 -0.000 0.000 0.269 413 A C 0.450 178.113 177.584 0.132 0.000 1.094 413 A CA -0.013 52.071 52.037 0.079 0.000 0.807 413 A CB 0.665 19.709 19.000 0.072 0.000 1.047 413 A HN 0.240 nan 8.150 nan 0.000 0.487 414 E N -0.107 120.152 120.200 0.098 0.000 2.405 414 E HA 0.286 4.636 4.350 -0.000 0.000 0.249 414 E C -0.559 176.094 176.600 0.087 0.000 1.028 414 E CA -0.524 55.925 56.400 0.082 0.000 0.897 414 E CB 0.361 30.090 29.700 0.049 0.000 1.262 414 E HN 0.779 nan 8.360 nan 0.000 0.442 415 H N 0.221 119.410 119.070 0.199 0.000 2.836 415 H HA 0.029 4.585 4.556 -0.000 0.000 0.368 415 H C -0.323 175.072 175.328 0.111 0.000 1.164 415 H CA -0.117 56.015 56.048 0.140 0.000 1.425 415 H CB 0.501 30.318 29.762 0.092 0.000 1.414 415 H HN 0.094 nan 8.280 nan 0.000 0.614 416 D N 3.792 124.367 120.400 0.292 0.000 2.371 416 D HA 0.040 4.680 4.640 -0.000 0.000 0.256 416 D C -2.076 174.353 176.300 0.216 0.000 1.193 416 D CA -1.239 52.918 54.000 0.262 0.000 0.881 416 D CB 0.798 41.821 40.800 0.371 0.000 1.143 416 D HN 0.352 nan 8.370 nan 0.000 0.473 417 P HA 0.031 nan 4.420 nan 0.000 0.269 417 P C -0.090 177.317 177.300 0.179 0.000 1.252 417 P CA -0.302 62.885 63.100 0.145 0.000 0.780 417 P CB 0.802 32.572 31.700 0.117 0.000 0.829 418 D N 2.624 123.129 120.400 0.176 0.000 2.368 418 D HA 0.305 4.945 4.640 -0.000 0.000 0.240 418 D C 1.535 177.922 176.300 0.144 0.000 1.169 418 D CA 1.532 55.674 54.000 0.237 0.000 0.906 418 D CB 0.677 41.623 40.800 0.243 0.000 1.187 418 D HN 0.627 nan 8.370 nan 0.000 0.435 419 G N 1.317 110.194 108.800 0.127 0.000 2.950 419 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.299 419 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.299 419 G C -0.202 174.742 174.900 0.074 0.000 1.310 419 G CA 0.343 45.492 45.100 0.081 0.000 0.994 419 G HN 0.805 nan 8.290 nan 0.000 0.575 420 L N 0.856 122.119 121.223 0.066 0.000 2.660 420 L HA 0.506 4.846 4.340 -0.000 0.000 0.272 420 L C 1.127 178.041 176.870 0.074 0.000 1.194 420 L CA 1.165 56.041 54.840 0.061 0.000 0.945 420 L CB -1.518 40.573 42.059 0.053 0.000 1.212 420 L HN 2.598 nan 8.230 nan 0.000 0.490 421 A N 2.789 125.655 122.820 0.077 0.000 5.551 421 A HA -0.035 4.284 4.320 -0.000 0.000 0.463 421 A C 0.931 178.559 177.584 0.073 0.000 1.540 421 A CA 0.590 52.677 52.037 0.083 0.000 0.523 421 A CB -0.761 18.308 19.000 0.114 0.000 2.585 421 A HN 1.016 nan 8.150 nan 0.000 0.451 422 E N -1.452 118.800 120.200 0.086 0.000 2.583 422 E HA 0.228 4.577 4.350 -0.000 0.000 0.213 422 E C 1.015 177.715 176.600 0.168 0.000 0.989 422 E CA 0.913 57.374 56.400 0.102 0.000 0.991 422 E CB -0.417 29.330 29.700 0.078 0.000 1.040 422 E HN 0.688 nan 8.360 nan 0.000 0.481 423 c N 1.093 119.789 118.600 0.159 0.000 2.696 423 c HA 0.530 5.099 4.570 -0.000 0.000 0.264 423 c C 1.257 175.534 174.090 0.311 0.000 1.288 423 c CA 0.575 57.023 56.329 0.198 0.000 1.717 423 c CB -0.473 42.112 42.510 0.124 0.000 1.893 423 c HN 0.467 nan 8.230 nan 0.000 0.577 424 A N 1.034 123.983 122.820 0.216 0.000 3.317 424 A HA 0.549 4.869 4.320 -0.000 0.000 0.307 424 A C -2.701 174.878 177.584 -0.008 0.000 1.003 424 A CA -0.669 51.435 52.037 0.112 0.000 0.882 424 A CB -0.050 19.039 19.000 0.149 0.000 1.136 424 A HN 0.201 nan 8.150 nan 0.000 0.488 425 P HA 0.051 nan 4.420 nan 0.000 0.271 425 P C -0.029 177.187 177.300 -0.139 0.000 1.233 425 P CA -0.080 62.976 63.100 -0.072 0.000 0.795 425 P CB 0.542 32.181 31.700 -0.102 0.000 0.936 426 N N 0.489 119.119 118.700 -0.117 0.000 2.445 426 N HA 0.003 4.743 4.740 -0.000 0.000 0.264 426 N C 1.269 176.664 175.510 -0.191 0.000 1.227 426 N CA -0.250 52.717 53.050 -0.139 0.000 0.963 426 N CB 0.057 38.488 38.487 -0.093 0.000 1.188 426 N HN 0.524 nan 8.380 nan 0.000 0.491 427 E N 0.638 120.701 120.200 -0.229 0.000 2.113 427 E HA -0.286 4.064 4.350 -0.000 0.000 0.210 427 E C -0.383 176.079 176.600 -0.230 0.000 1.040 427 E CA 1.700 57.913 56.400 -0.311 0.000 0.847 427 E CB -0.044 29.500 29.700 -0.261 0.000 0.755 427 E HN 0.630 nan 8.360 nan 0.000 0.459 428 D N -1.458 118.856 120.400 -0.142 0.000 2.232 428 D HA 0.202 4.842 4.640 -0.000 0.000 0.242 428 D C -0.241 176.002 176.300 -0.095 0.000 1.093 428 D CA 0.038 53.978 54.000 -0.099 0.000 0.845 428 D CB 0.794 41.557 40.800 -0.062 0.000 1.124 428 D HN 0.319 nan 8.370 nan 0.000 0.467 429 Q N 2.096 121.842 119.800 -0.091 0.000 6.150 429 Q HA 0.035 4.375 4.340 -0.000 0.000 0.301 429 Q C 0.782 176.715 176.000 -0.111 0.000 0.836 429 Q CA 0.366 56.122 55.803 -0.078 0.000 0.951 429 Q CB -0.873 27.822 28.738 -0.071 0.000 0.438 429 Q HN 0.795 nan 8.270 nan 0.000 1.066 430 G N -0.202 108.516 108.800 -0.135 0.000 2.148 430 G HA2 0.168 4.128 3.960 -0.000 0.000 0.203 430 G HA3 0.168 4.128 3.960 -0.000 0.000 0.203 430 G C 0.551 175.324 174.900 -0.212 0.000 0.993 430 G CA 0.325 45.341 45.100 -0.141 0.000 0.661 430 G HN 1.262 nan 8.290 nan 0.000 0.518 431 G N -0.736 107.891 108.800 -0.288 0.000 2.741 431 G HA2 0.078 4.037 3.960 -0.000 0.000 0.222 431 G HA3 0.078 4.037 3.960 -0.000 0.000 0.222 431 G C -0.088 174.581 174.900 -0.385 0.000 1.364 431 G CA 0.364 45.255 45.100 -0.348 0.000 0.866 431 G HN 0.981 nan 8.290 nan 0.000 0.555 432 K N -0.685 119.506 120.400 -0.348 0.000 2.168 432 K HA 0.580 4.900 4.320 -0.000 0.000 0.258 432 K C 0.130 176.559 176.600 -0.285 0.000 1.010 432 K CA -0.163 55.923 56.287 -0.335 0.000 0.929 432 K CB 0.323 32.573 32.500 -0.416 0.000 0.998 432 K HN 0.435 nan 8.250 nan 0.000 0.479 433 Y N -0.231 120.066 120.300 -0.005 0.000 2.334 433 Y HA 0.044 4.593 4.550 -0.000 0.000 0.325 433 Y C 1.436 177.348 175.900 0.020 0.000 1.308 433 Y CA -0.260 57.837 58.100 -0.005 0.000 1.389 433 Y CB 0.564 39.035 38.460 0.020 0.000 1.328 433 Y HN 0.276 nan 8.280 nan 0.000 0.532 434 V N 1.436 121.395 119.914 0.075 0.000 2.720 434 V HA -0.209 3.911 4.120 -0.000 0.000 0.256 434 V C 1.369 177.577 176.094 0.190 0.000 1.082 434 V CA 1.600 63.904 62.300 0.006 0.000 1.101 434 V CB -0.379 31.252 31.823 -0.319 0.000 0.693 434 V HN 0.687 nan 8.190 nan 0.000 0.479 435 M N -0.949 118.753 119.600 0.170 0.000 2.568 435 M HA 0.160 4.640 4.480 -0.000 0.000 0.226 435 M C 0.329 176.870 176.300 0.401 0.000 1.148 435 M CA -0.351 55.050 55.300 0.168 0.000 1.007 435 M CB -1.147 31.505 32.600 0.086 0.000 1.651 435 M HN 0.357 nan 8.290 nan 0.000 0.488 436 Y N 3.739 124.194 120.300 0.258 0.000 2.511 436 Y HA 0.090 4.640 4.550 -0.000 0.000 0.332 436 Y C -1.275 174.695 175.900 0.116 0.000 1.177 436 Y CA -1.275 56.924 58.100 0.165 0.000 1.422 436 Y CB 0.635 39.153 38.460 0.097 0.000 1.271 436 Y HN 0.072 nan 8.280 nan 0.000 0.550 437 P HA -0.100 nan 4.420 nan 0.000 0.221 437 P C -0.182 176.914 177.300 -0.339 0.000 1.150 437 P CA 1.391 64.082 63.100 -0.682 0.000 0.800 437 P CB 0.269 31.377 31.700 -0.988 0.000 0.787 438 I N 0.560 121.017 120.570 -0.188 0.000 2.312 438 I HA 0.252 4.422 4.170 -0.000 0.000 0.291 438 I C 0.652 176.846 176.117 0.130 0.000 1.031 438 I CA -1.196 60.132 61.300 0.046 0.000 1.293 438 I CB 1.014 39.124 38.000 0.184 0.000 1.403 438 I HN -0.134 nan 8.210 nan 0.000 0.484 439 A N 7.216 130.057 122.820 0.035 0.000 2.553 439 A HA 0.243 4.563 4.320 -0.000 0.000 0.258 439 A C 0.474 178.104 177.584 0.076 0.000 1.069 439 A CA -0.371 51.679 52.037 0.022 0.000 0.767 439 A CB -0.324 18.679 19.000 0.004 0.000 0.997 439 A HN 0.671 nan 8.150 nan 0.000 0.512 440 V N 2.424 122.392 119.914 0.089 0.000 2.872 440 V HA 0.203 4.323 4.120 -0.000 0.000 0.307 440 V C 1.379 177.504 176.094 0.052 0.000 1.072 440 V CA 0.462 62.807 62.300 0.074 0.000 1.148 440 V CB 0.397 32.256 31.823 0.059 0.000 0.954 440 V HN 1.326 nan 8.190 nan 0.000 0.490 441 S N 1.725 117.455 115.700 0.050 0.000 2.428 441 S HA 0.160 4.629 4.470 -0.000 0.000 0.230 441 S C 1.743 176.333 174.600 -0.018 0.000 1.014 441 S CA 1.107 59.316 58.200 0.015 0.000 0.957 441 S CB -0.371 62.827 63.200 -0.003 0.000 0.784 441 S HN 2.650 nan 8.310 nan 0.000 0.499 442 G N 1.027 109.810 108.800 -0.030 0.000 2.217 442 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.246 442 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.246 442 G C 0.460 175.287 174.900 -0.122 0.000 0.990 442 G CA 0.425 45.494 45.100 -0.052 0.000 0.627 442 G HN 0.530 nan 8.290 nan 0.000 0.522 443 D N 0.420 120.674 120.400 -0.243 0.000 2.277 443 D HA 0.112 4.752 4.640 -0.000 0.000 0.208 443 D C 1.083 177.070 176.300 -0.521 0.000 0.962 443 D CA 0.776 54.531 54.000 -0.408 0.000 0.865 443 D CB -0.018 40.434 40.800 -0.579 0.000 0.939 443 D HN 0.632 nan 8.370 nan 0.000 0.510 444 H N 0.184 119.214 119.070 -0.066 0.000 2.544 444 H HA 0.250 4.806 4.556 -0.000 0.000 0.342 444 H C 1.102 176.370 175.328 -0.098 0.000 1.185 444 H CA -0.293 55.703 56.048 -0.087 0.000 1.264 444 H CB 1.266 30.961 29.762 -0.113 0.000 1.607 444 H HN -0.050 nan 8.280 nan 0.000 0.550 445 E N 0.597 120.819 120.200 0.037 0.000 2.085 445 E HA -0.171 4.179 4.350 -0.000 0.000 0.194 445 E C 0.989 177.543 176.600 -0.078 0.000 0.994 445 E CA 1.031 57.412 56.400 -0.031 0.000 0.801 445 E CB 0.170 29.849 29.700 -0.035 0.000 0.743 445 E HN 0.428 nan 8.360 nan 0.000 0.453 446 N N 0.678 119.278 118.700 -0.167 0.000 2.494 446 N HA -0.044 4.696 4.740 -0.000 0.000 0.182 446 N C 1.023 176.408 175.510 -0.208 0.000 1.076 446 N CA 0.462 53.310 53.050 -0.337 0.000 0.908 446 N CB -0.212 37.761 38.487 -0.857 0.000 0.967 446 N HN 0.268 nan 8.380 nan 0.000 0.449 447 N N 0.754 119.385 118.700 -0.114 0.000 2.223 447 N HA -0.079 4.660 4.740 -0.000 0.000 0.185 447 N C 0.471 175.942 175.510 -0.066 0.000 1.016 447 N CA 0.827 53.837 53.050 -0.067 0.000 0.863 447 N CB 0.052 38.524 38.487 -0.025 0.000 0.983 447 N HN 0.193 nan 8.380 nan 0.000 0.429 448 K N 0.350 120.707 120.400 -0.072 0.000 2.577 448 K HA 0.260 4.580 4.320 -0.000 0.000 0.210 448 K C -0.437 176.082 176.600 -0.135 0.000 1.048 448 K CA 0.125 56.354 56.287 -0.097 0.000 1.188 448 K CB 0.320 32.784 32.500 -0.060 0.000 0.910 448 K HN 0.160 nan 8.250 nan 0.000 0.483 449 M N -0.196 119.338 119.600 -0.110 0.000 2.631 449 M HA 0.404 4.884 4.480 -0.000 0.000 0.288 449 M C -0.847 175.394 176.300 -0.099 0.000 1.260 449 M CA -0.973 54.289 55.300 -0.063 0.000 0.842 449 M CB 1.494 34.169 32.600 0.125 0.000 1.743 449 M HN -0.196 nan 8.290 nan 0.000 0.461 450 F N 0.933 120.875 119.950 -0.012 0.000 2.394 450 F HA 0.370 4.896 4.527 -0.000 0.000 0.340 450 F C 1.177 176.779 175.800 -0.331 0.000 1.105 450 F CA -0.211 57.750 58.000 -0.064 0.000 1.124 450 F CB 1.302 40.279 39.000 -0.039 0.000 1.145 450 F HN 0.643 nan 8.300 nan 0.000 0.505 451 S N 2.066 117.574 115.700 -0.320 0.000 2.612 451 S HA 0.001 4.471 4.470 -0.000 0.000 0.253 451 S C 0.897 175.297 174.600 -0.334 0.000 1.346 451 S CA -0.290 57.401 58.200 -0.848 0.000 0.976 451 S CB 0.663 63.631 63.200 -0.386 0.000 0.949 451 S HN 0.775 nan 8.310 nan 0.000 0.584 452 Q N -0.730 118.916 119.800 -0.255 0.000 2.331 452 Q HA 0.092 4.432 4.340 -0.000 0.000 0.203 452 Q C 2.256 178.244 176.000 -0.021 0.000 0.944 452 Q CA 1.069 56.822 55.803 -0.083 0.000 0.892 452 Q CB -0.443 28.259 28.738 -0.060 0.000 0.983 452 Q HN 0.823 nan 8.270 nan 0.000 0.482 453 c N -0.556 118.044 118.600 -0.001 0.000 2.393 453 c HA -0.162 4.408 4.570 -0.000 0.000 0.276 453 c C 2.692 176.829 174.090 0.077 0.000 1.215 453 c CA 1.217 57.575 56.329 0.049 0.000 1.743 453 c CB -0.993 41.558 42.510 0.068 0.000 2.044 453 c HN 0.496 nan 8.230 nan 0.000 0.464 454 S N 1.257 117.022 115.700 0.108 0.000 2.356 454 S HA -0.178 4.291 4.470 -0.000 0.000 0.223 454 S C 1.950 176.644 174.600 0.156 0.000 1.032 454 S CA 1.697 59.995 58.200 0.163 0.000 1.005 454 S CB -0.361 63.047 63.200 0.345 0.000 0.867 454 S HN 0.758 nan 8.310 nan 0.000 0.449 455 K N 1.706 122.231 120.400 0.208 0.000 2.097 455 K HA -0.188 4.131 4.320 -0.000 0.000 0.206 455 K C 2.229 178.976 176.600 0.244 0.000 1.049 455 K CA 1.474 57.963 56.287 0.337 0.000 0.933 455 K CB -0.455 32.200 32.500 0.260 0.000 0.717 455 K HN 0.446 nan 8.250 nan 0.000 0.442 456 Q N 1.405 121.295 119.800 0.149 0.000 2.050 456 Q HA -0.123 4.217 4.340 -0.000 0.000 0.202 456 Q C 2.016 178.062 176.000 0.077 0.000 0.980 456 Q CA 2.006 57.887 55.803 0.130 0.000 0.840 456 Q CB 0.031 28.817 28.738 0.079 0.000 0.898 456 Q HN 0.380 nan 8.270 nan 0.000 0.424 457 S N 0.621 116.347 115.700 0.044 0.000 2.368 457 S HA -0.096 4.374 4.470 -0.000 0.000 0.224 457 S C 1.892 176.462 174.600 -0.051 0.000 1.029 457 S CA 1.223 59.421 58.200 -0.003 0.000 0.988 457 S CB -0.195 63.013 63.200 0.014 0.000 0.838 457 S HN 0.380 nan 8.310 nan 0.000 0.462 458 I N 0.208 120.729 120.570 -0.081 0.000 2.353 458 I HA -0.152 4.018 4.170 -0.000 0.000 0.248 458 I C 2.314 178.275 176.117 -0.260 0.000 1.119 458 I CA 1.066 62.217 61.300 -0.249 0.000 1.417 458 I CB -0.357 37.279 38.000 -0.606 0.000 1.078 458 I HN 0.247 nan 8.210 nan 0.000 0.421 459 Y N 2.538 122.685 120.300 -0.255 0.000 2.128 459 Y HA -0.281 4.269 4.550 -0.000 0.000 0.284 459 Y C 2.373 178.095 175.900 -0.297 0.000 1.154 459 Y CA 1.510 59.462 58.100 -0.247 0.000 1.149 459 Y CB -0.391 38.010 38.460 -0.098 0.000 0.976 459 Y HN 0.059 nan 8.280 nan 0.000 0.505 460 K N -1.074 119.141 120.400 -0.307 0.000 2.057 460 K HA -0.126 4.194 4.320 -0.000 0.000 0.207 460 K C 1.975 178.393 176.600 -0.304 0.000 1.049 460 K CA 1.860 57.926 56.287 -0.369 0.000 0.931 460 K CB -0.499 31.860 32.500 -0.237 0.000 0.714 460 K HN 0.281 nan 8.250 nan 0.000 0.440 461 T N 2.207 116.616 114.554 -0.240 0.000 2.708 461 T HA -0.105 4.245 4.350 -0.000 0.000 0.266 461 T C 2.032 176.539 174.700 -0.322 0.000 1.037 461 T CA 1.166 63.122 62.100 -0.240 0.000 1.146 461 T CB -0.240 68.519 68.868 -0.181 0.000 0.865 461 T HN 0.134 nan 8.240 nan 0.000 0.435 462 I N 1.068 121.429 120.570 -0.349 0.000 2.163 462 I HA -0.186 3.984 4.170 -0.000 0.000 0.243 462 I C 2.677 178.572 176.117 -0.370 0.000 1.085 462 I CA 1.461 62.504 61.300 -0.429 0.000 1.347 462 I CB -0.463 37.323 38.000 -0.356 0.000 1.044 462 I HN 0.328 nan 8.210 nan 0.000 0.408 463 E N 0.465 120.460 120.200 -0.342 0.000 2.160 463 E HA -0.176 4.174 4.350 -0.000 0.000 0.195 463 E C 2.267 178.715 176.600 -0.254 0.000 0.991 463 E CA 1.640 57.857 56.400 -0.305 0.000 0.810 463 E CB -0.012 29.394 29.700 -0.490 0.000 0.742 463 E HN 0.487 nan 8.360 nan 0.000 0.466 464 S N 0.646 116.182 115.700 -0.273 0.000 2.371 464 S HA 0.003 4.473 4.470 -0.000 0.000 0.221 464 S C 1.691 176.152 174.600 -0.231 0.000 1.036 464 S CA 0.708 58.775 58.200 -0.222 0.000 0.965 464 S CB 0.074 63.153 63.200 -0.201 0.000 0.845 464 S HN 0.070 nan 8.310 nan 0.000 0.475 465 K N 1.047 121.260 120.400 -0.311 0.000 2.358 465 K HA 0.407 4.726 4.320 -0.000 0.000 0.197 465 K C 1.912 178.225 176.600 -0.478 0.000 1.025 465 K CA 0.365 56.454 56.287 -0.331 0.000 1.104 465 K CB 0.078 32.396 32.500 -0.303 0.000 0.855 465 K HN 0.270 nan 8.250 nan 0.000 0.531 466 A N 1.548 123.991 122.820 -0.628 0.000 1.883 466 A HA -0.253 4.067 4.320 -0.000 0.000 0.217 466 A C 1.965 179.415 177.584 -0.223 0.000 1.186 466 A CA 1.424 53.027 52.037 -0.724 0.000 0.624 466 A CB -0.366 18.380 19.000 -0.425 0.000 0.822 466 A HN 0.302 nan 8.150 nan 0.000 0.444 467 Q N -0.680 119.041 119.800 -0.132 0.000 2.224 467 Q HA -0.167 4.172 4.340 -0.000 0.000 0.203 467 Q C 1.881 177.851 176.000 -0.050 0.000 0.970 467 Q CA 1.350 57.124 55.803 -0.048 0.000 0.865 467 Q CB -0.130 28.584 28.738 -0.039 0.000 0.922 467 Q HN 0.774 nan 8.270 nan 0.000 0.445 468 E N -0.483 119.663 120.200 -0.090 0.000 2.072 468 E HA -0.144 4.206 4.350 -0.000 0.000 0.191 468 E C 1.757 178.346 176.600 -0.018 0.000 0.985 468 E CA 1.420 57.784 56.400 -0.059 0.000 0.801 468 E CB 0.167 29.816 29.700 -0.084 0.000 0.750 468 E HN 0.537 nan 8.360 nan 0.000 0.452 469 c N -1.441 117.169 118.600 0.016 0.000 4.095 469 c HA 0.394 4.963 4.570 -0.000 0.000 0.327 469 c C 0.121 174.366 174.090 0.258 0.000 1.811 469 c CA -0.945 55.442 56.329 0.097 0.000 1.785 469 c CB -0.851 41.700 42.510 0.068 0.000 3.120 469 c HN -0.090 nan 8.230 nan 0.000 0.621 470 F N 2.996 122.933 119.950 -0.022 0.000 2.403 470 F HA 0.621 5.148 4.527 -0.001 0.000 0.320 470 F C 0.769 176.576 175.800 0.011 0.000 1.176 470 F CA 0.111 58.114 58.000 0.005 0.000 1.206 470 F CB 0.398 39.433 39.000 0.058 0.000 1.235 470 F HN 0.356 nan 8.300 nan 0.000 0.565 471 Q N -0.394 119.501 119.800 0.159 0.000 2.668 471 Q HA 0.325 4.665 4.340 -0.000 0.000 0.298 471 Q C -1.137 174.892 176.000 0.047 0.000 1.071 471 Q CA -1.102 54.748 55.803 0.079 0.000 0.789 471 Q CB 2.218 30.975 28.738 0.031 0.000 1.497 471 Q HN 0.495 nan 8.270 nan 0.000 0.460 472 E N 1.450 121.665 120.200 0.025 0.000 2.384 472 E HA 0.043 4.392 4.350 -0.000 0.000 0.266 472 E C -0.418 176.176 176.600 -0.011 0.000 1.012 472 E CA -0.094 56.309 56.400 0.004 0.000 0.901 472 E CB 0.724 30.426 29.700 0.002 0.000 0.967 472 E HN 0.228 nan 8.360 nan 0.000 0.435 473 R N 2.483 122.968 120.500 -0.024 0.000 2.537 473 R HA 0.118 4.458 4.340 -0.000 0.000 0.280 473 R C -0.429 175.859 176.300 -0.019 0.000 1.058 473 R CA 0.261 56.344 56.100 -0.028 0.000 1.057 473 R CB 0.498 30.776 30.300 -0.036 0.000 0.973 473 R HN 0.598 nan 8.270 nan 0.000 0.438 474 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 -0.011 0.000 1.107 474 S CB 0.000 63.194 63.200 -0.010 0.000 0.593 474 S HN 0.000 nan 8.310 nan 0.000 0.517