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 2ewp_1_C DATA FIRST_RESID 234 DATA SEQUENCE YNKIVSHLLV AEPEKIYAMP DPTVPDSDIK ALTTLCDLAD RELVVIIGWA DATA SEQUENCE KHIPGFSTLS LADQMSLLQS AWMEILILGV VYRSLSFEDE LVYADDYIMD DATA SEQUENCE EDQSKLAGLL DLNNAILQLV KKYKSMKLEK EEFVTLKAIA LANSDSMHIE DATA SEQUENCE DVEAVQKLQD VLHEALQDYE AGQHMEDPRR AGKMLMTLPL LRQTSTKAVQ DATA SEQUENCE HFYNIKLEGK VPMHKLFLEM LEA 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 234 Y HA 0.000 nan 4.550 nan 0.000 0.201 234 Y C 0.000 175.918 175.900 0.029 0.000 1.272 234 Y CA 0.000 58.116 58.100 0.027 0.000 1.940 234 Y CB 0.000 38.508 38.460 0.081 0.000 1.050 235 N N 0.986 119.922 118.700 0.393 0.000 1.960 235 N HA -0.161 4.579 4.740 -0.000 0.000 0.299 235 N C 0.986 176.592 175.510 0.160 0.000 1.267 235 N CA 1.309 54.503 53.050 0.240 0.000 0.802 235 N CB 1.101 39.723 38.487 0.224 0.000 1.031 235 N HN 0.946 nan 8.380 nan 0.000 0.490 236 K N 4.702 125.111 120.400 0.015 0.000 2.062 236 K HA -0.086 4.234 4.320 -0.000 0.000 0.205 236 K C 2.054 178.537 176.600 -0.194 0.000 1.051 236 K CA 1.354 57.548 56.287 -0.154 0.000 0.941 236 K CB -0.628 31.796 32.500 -0.127 0.000 0.719 236 K HN 0.699 nan 8.250 nan 0.000 0.440 237 I N 0.675 121.233 120.570 -0.021 0.000 2.226 237 I HA -0.241 3.929 4.170 -0.000 0.000 0.245 237 I C 2.367 178.501 176.117 0.028 0.000 1.100 237 I CA 1.035 62.357 61.300 0.036 0.000 1.374 237 I CB -0.093 37.932 38.000 0.042 0.000 1.057 237 I HN 0.134 nan 8.210 nan 0.000 0.413 238 V N 0.633 120.564 119.914 0.028 0.000 2.307 238 V HA -0.260 3.860 4.120 -0.000 0.000 0.245 238 V C 2.629 178.762 176.094 0.064 0.000 1.045 238 V CA 2.186 64.481 62.300 -0.009 0.000 1.024 238 V CB -0.748 31.008 31.823 -0.112 0.000 0.651 238 V HN 0.617 nan 8.190 nan 0.000 0.449 239 S N -0.678 115.112 115.700 0.150 0.000 2.399 239 S HA -0.257 4.213 4.470 -0.000 0.000 0.231 239 S C 1.789 176.432 174.600 0.072 0.000 1.022 239 S CA 1.779 60.058 58.200 0.133 0.000 0.983 239 S CB -0.750 62.456 63.200 0.009 0.000 0.803 239 S HN 0.775 nan 8.310 nan 0.000 0.480 240 H N 1.061 120.173 119.070 0.069 0.000 2.363 240 H HA 0.211 4.767 4.556 -0.000 0.000 0.301 240 H C 2.091 177.437 175.328 0.029 0.000 1.074 240 H CA 1.204 57.281 56.048 0.047 0.000 1.354 240 H CB -0.160 29.628 29.762 0.044 0.000 1.397 240 H HN 0.252 nan 8.280 nan 0.000 0.516 241 L N 0.477 121.779 121.223 0.133 0.000 2.043 241 L HA -0.236 4.104 4.340 -0.000 0.000 0.212 241 L C 2.287 179.182 176.870 0.041 0.000 1.075 241 L CA 0.928 55.805 54.840 0.062 0.000 0.752 241 L CB -0.404 41.661 42.059 0.010 0.000 0.891 241 L HN 0.321 nan 8.230 nan 0.000 0.432 242 L N -0.388 120.857 121.223 0.036 0.000 2.043 242 L HA -0.225 4.115 4.340 -0.000 0.000 0.212 242 L C 2.512 179.404 176.870 0.038 0.000 1.075 242 L CA 1.637 56.494 54.840 0.029 0.000 0.752 242 L CB -0.421 41.679 42.059 0.068 0.000 0.891 242 L HN 0.316 nan 8.230 nan 0.000 0.432 243 V N -4.198 115.753 119.914 0.061 0.000 2.878 243 V HA 0.113 4.233 4.120 -0.000 0.000 0.250 243 V C 2.379 178.466 176.094 -0.011 0.000 1.075 243 V CA 1.011 63.340 62.300 0.048 0.000 1.096 243 V CB -0.559 31.315 31.823 0.085 0.000 0.724 243 V HN 0.251 nan 8.190 nan 0.000 0.467 244 A N 0.479 123.268 122.820 -0.052 0.000 2.125 244 A HA -0.113 4.206 4.320 -0.000 0.000 0.219 244 A C 1.335 178.858 177.584 -0.101 0.000 1.156 244 A CA 1.152 53.017 52.037 -0.287 0.000 0.671 244 A CB -0.691 18.141 19.000 -0.279 0.000 0.794 244 A HN 0.665 nan 8.150 nan 0.000 0.459 245 E N 1.152 121.343 120.200 -0.016 0.000 2.585 245 E HA 0.162 4.512 4.350 -0.000 0.000 0.252 245 E C -2.304 174.261 176.600 -0.059 0.000 0.981 245 E CA -1.575 54.793 56.400 -0.053 0.000 0.943 245 E CB 0.209 29.880 29.700 -0.048 0.000 0.923 245 E HN 0.294 nan 8.360 nan 0.000 0.486 246 P HA 0.073 nan 4.420 nan 0.000 0.272 246 P C -0.516 176.762 177.300 -0.036 0.000 1.240 246 P CA -0.251 62.820 63.100 -0.048 0.000 0.791 246 P CB 0.531 32.196 31.700 -0.059 0.000 0.978 247 E N 0.577 120.769 120.200 -0.013 0.000 2.369 247 E HA 0.120 4.470 4.350 -0.000 0.000 0.255 247 E C 0.041 176.612 176.600 -0.047 0.000 1.172 247 E CA -0.298 56.098 56.400 -0.007 0.000 0.932 247 E CB 0.339 30.054 29.700 0.025 0.000 1.040 247 E HN 0.315 nan 8.360 nan 0.000 0.454 248 K N 0.839 121.193 120.400 -0.076 0.000 2.485 248 K HA 0.137 4.457 4.320 -0.000 0.000 0.277 248 K C 0.020 176.433 176.600 -0.313 0.000 0.990 248 K CA 0.403 56.553 56.287 -0.228 0.000 0.994 248 K CB 0.240 32.553 32.500 -0.312 0.000 0.906 248 K HN 0.301 nan 8.250 nan 0.000 0.488 249 I N 2.666 123.007 120.570 -0.382 0.000 2.509 249 I HA 0.248 4.418 4.170 -0.000 0.000 0.293 249 I C -0.898 174.961 176.117 -0.431 0.000 1.020 249 I CA -0.945 60.194 61.300 -0.269 0.000 1.088 249 I CB 1.148 39.090 38.000 -0.098 0.000 1.267 249 I HN 0.405 nan 8.210 nan 0.000 0.430 250 Y N 3.136 123.449 120.300 0.022 0.000 2.387 250 Y HA 0.494 5.044 4.550 -0.000 0.000 0.336 250 Y C 0.997 176.898 175.900 0.002 0.000 1.067 250 Y CA -0.587 57.528 58.100 0.024 0.000 1.114 250 Y CB 1.884 40.358 38.460 0.023 0.000 1.208 250 Y HN 0.643 nan 8.280 nan 0.000 0.458 251 A N 2.595 125.495 122.820 0.133 0.000 1.929 251 A HA -0.053 4.267 4.320 -0.000 0.000 0.216 251 A C 1.064 178.634 177.584 -0.025 0.000 1.176 251 A CA 0.877 52.906 52.037 -0.014 0.000 0.628 251 A CB -0.660 18.255 19.000 -0.143 0.000 0.816 251 A HN 0.955 nan 8.150 nan 0.000 0.444 252 M N -0.656 118.974 119.600 0.050 0.000 2.253 252 M HA -0.106 4.374 4.480 -0.000 0.000 0.195 252 M C -2.296 173.987 176.300 -0.029 0.000 0.512 252 M CA 0.173 55.486 55.300 0.022 0.000 0.442 252 M CB -1.848 30.765 32.600 0.023 0.000 1.189 252 M HN 0.310 nan 8.290 nan 0.000 0.923 253 P HA 0.089 nan 4.420 nan 0.000 0.268 253 P C -0.320 176.974 177.300 -0.010 0.000 1.205 253 P CA 0.133 63.195 63.100 -0.064 0.000 0.771 253 P CB 0.539 32.222 31.700 -0.028 0.000 0.858 254 D N 3.832 124.222 120.400 -0.016 0.000 2.358 254 D HA 0.048 4.688 4.640 -0.000 0.000 0.258 254 D C -1.352 174.956 176.300 0.013 0.000 1.223 254 D CA -1.964 52.034 54.000 -0.003 0.000 0.886 254 D CB 0.685 41.480 40.800 -0.010 0.000 1.120 254 D HN 0.188 nan 8.370 nan 0.000 0.482 255 P HA -0.065 nan 4.420 nan 0.000 0.236 255 P C 1.185 178.496 177.300 0.018 0.000 1.177 255 P CA 0.642 63.757 63.100 0.025 0.000 0.773 255 P CB -0.027 31.687 31.700 0.024 0.000 0.878 256 T N -2.472 112.089 114.554 0.011 0.000 2.788 256 T HA -0.031 4.319 4.350 -0.000 0.000 0.268 256 T C 1.002 175.708 174.700 0.010 0.000 1.044 256 T CA 0.529 62.635 62.100 0.009 0.000 1.139 256 T CB -1.223 67.647 68.868 0.004 0.000 0.867 256 T HN -0.146 nan 8.240 nan 0.000 0.454 257 V N 4.449 124.370 119.914 0.011 0.000 2.508 257 V HA 0.289 4.409 4.120 -0.000 0.000 0.281 257 V C -2.109 173.997 176.094 0.020 0.000 1.041 257 V CA -1.919 60.388 62.300 0.012 0.000 1.016 257 V CB 0.666 32.493 31.823 0.007 0.000 0.984 257 V HN 0.334 nan 8.190 nan 0.000 0.478 258 P HA 0.133 nan 4.420 nan 0.000 0.268 258 P C -0.608 176.708 177.300 0.027 0.000 1.205 258 P CA -0.377 62.736 63.100 0.021 0.000 0.771 258 P CB 0.339 32.049 31.700 0.016 0.000 0.858 259 D N 0.703 121.123 120.400 0.034 0.000 2.533 259 D HA 0.272 4.912 4.640 -0.000 0.000 0.236 259 D C 0.446 176.766 176.300 0.034 0.000 1.137 259 D CA 1.143 55.168 54.000 0.042 0.000 0.867 259 D CB 0.040 40.864 40.800 0.040 0.000 1.170 259 D HN 0.355 nan 8.370 nan 0.000 0.474 260 S N 0.745 116.468 115.700 0.038 0.000 2.611 260 S HA 0.219 4.689 4.470 -0.000 0.000 0.268 260 S C 0.449 175.070 174.600 0.036 0.000 1.156 260 S CA -0.742 57.476 58.200 0.030 0.000 0.817 260 S CB 1.354 64.566 63.200 0.021 0.000 1.122 260 S HN 0.379 nan 8.310 nan 0.000 0.466 261 D N 0.842 121.260 120.400 0.030 0.000 2.144 261 D HA -0.121 4.519 4.640 -0.000 0.000 0.200 261 D C 1.707 178.021 176.300 0.024 0.000 0.978 261 D CA 0.981 55.001 54.000 0.034 0.000 0.833 261 D CB -0.392 40.428 40.800 0.034 0.000 0.961 261 D HN 0.379 nan 8.370 nan 0.000 0.470 262 I N 1.537 122.114 120.570 0.013 0.000 2.163 262 I HA -0.216 3.954 4.170 -0.000 0.000 0.243 262 I C 2.645 178.760 176.117 -0.003 0.000 1.085 262 I CA 1.085 62.385 61.300 -0.000 0.000 1.347 262 I CB -0.647 37.351 38.000 -0.004 0.000 1.044 262 I HN 0.005 nan 8.210 nan 0.000 0.408 263 K N 0.437 120.842 120.400 0.008 0.000 2.097 263 K HA -0.170 4.150 4.320 -0.000 0.000 0.206 263 K C 2.142 178.746 176.600 0.007 0.000 1.049 263 K CA 1.479 57.769 56.287 0.005 0.000 0.933 263 K CB -0.111 32.404 32.500 0.026 0.000 0.717 263 K HN 0.321 nan 8.250 nan 0.000 0.442 264 A N 1.171 124.020 122.820 0.048 0.000 1.898 264 A HA -0.088 4.232 4.320 -0.000 0.000 0.216 264 A C 2.093 179.677 177.584 0.000 0.000 1.181 264 A CA 1.075 53.166 52.037 0.090 0.000 0.620 264 A CB -0.468 18.602 19.000 0.116 0.000 0.819 264 A HN 0.283 nan 8.150 nan 0.000 0.442 265 L N -0.752 120.468 121.223 -0.005 0.000 2.109 265 L HA -0.119 4.221 4.340 -0.000 0.000 0.207 265 L C 2.745 179.584 176.870 -0.052 0.000 1.086 265 L CA 1.564 56.391 54.840 -0.022 0.000 0.760 265 L CB -0.842 41.211 42.059 -0.010 0.000 0.910 265 L HN 0.335 nan 8.230 nan 0.000 0.437 266 T N -1.085 113.435 114.554 -0.057 0.000 2.708 266 T HA -0.185 4.165 4.350 -0.000 0.000 0.266 266 T C 1.909 176.540 174.700 -0.115 0.000 1.037 266 T CA 1.987 64.045 62.100 -0.071 0.000 1.146 266 T CB -0.345 68.487 68.868 -0.059 0.000 0.865 266 T HN 0.327 nan 8.240 nan 0.000 0.435 267 T N 2.469 116.918 114.554 -0.176 0.000 2.720 267 T HA 0.017 4.367 4.350 -0.000 0.000 0.268 267 T C 1.995 176.511 174.700 -0.306 0.000 1.037 267 T CA 0.937 62.846 62.100 -0.318 0.000 1.144 267 T CB -0.486 68.004 68.868 -0.629 0.000 0.864 267 T HN 0.240 nan 8.240 nan 0.000 0.444 268 L N 0.242 121.313 121.223 -0.254 0.000 2.093 268 L HA -0.093 4.247 4.340 -0.000 0.000 0.208 268 L C 2.898 179.720 176.870 -0.079 0.000 1.085 268 L CA 0.779 55.503 54.840 -0.193 0.000 0.755 268 L CB -0.627 41.324 42.059 -0.180 0.000 0.904 268 L HN 0.391 nan 8.230 nan 0.000 0.435 269 C N 0.011 119.279 119.300 -0.053 0.000 2.432 269 C HA -0.168 4.292 4.460 -0.000 0.000 0.277 269 C C 2.460 177.431 174.990 -0.032 0.000 1.249 269 C CA 0.743 59.754 59.018 -0.012 0.000 1.725 269 C CB -0.730 26.998 27.740 -0.020 0.000 2.028 269 C HN 0.560 nan 8.230 nan 0.000 0.477 270 D N 0.559 120.923 120.400 -0.061 0.000 2.104 270 D HA -0.119 4.521 4.640 -0.000 0.000 0.194 270 D C 1.885 178.156 176.300 -0.049 0.000 0.994 270 D CA 0.934 54.899 54.000 -0.058 0.000 0.830 270 D CB -0.679 40.077 40.800 -0.074 0.000 0.959 270 D HN 0.333 nan 8.370 nan 0.000 0.452 271 L N 0.923 122.105 121.223 -0.068 0.000 2.017 271 L HA -0.085 4.255 4.340 -0.000 0.000 0.208 271 L C 2.143 179.013 176.870 -0.001 0.000 1.073 271 L CA 1.929 56.746 54.840 -0.039 0.000 0.745 271 L CB -0.849 41.176 42.059 -0.057 0.000 0.894 271 L HN -0.006 nan 8.230 nan 0.000 0.432 272 A N -0.761 122.067 122.820 0.013 0.000 1.908 272 A HA -0.251 4.069 4.320 -0.000 0.000 0.218 272 A C 2.007 179.601 177.584 0.016 0.000 1.181 272 A CA 1.972 54.039 52.037 0.049 0.000 0.627 272 A CB -0.981 18.073 19.000 0.089 0.000 0.818 272 A HN 0.545 nan 8.150 nan 0.000 0.445 273 D N -0.530 119.860 120.400 -0.016 0.000 2.133 273 D HA -0.150 4.490 4.640 -0.000 0.000 0.195 273 D C 2.215 178.505 176.300 -0.017 0.000 0.997 273 D CA 1.349 55.325 54.000 -0.040 0.000 0.840 273 D CB -0.309 40.464 40.800 -0.045 0.000 0.947 273 D HN 0.487 nan 8.370 nan 0.000 0.452 274 R N 0.462 120.959 120.500 -0.004 0.000 2.073 274 R HA -0.025 4.315 4.340 -0.000 0.000 0.229 274 R C 2.206 178.517 176.300 0.018 0.000 1.120 274 R CA 0.809 56.914 56.100 0.008 0.000 0.967 274 R CB -0.131 30.175 30.300 0.011 0.000 0.862 274 R HN 0.330 nan 8.270 nan 0.000 0.436 275 E N 0.752 120.965 120.200 0.020 0.000 2.153 275 E HA -0.172 4.178 4.350 -0.000 0.000 0.194 275 E C 1.985 178.616 176.600 0.051 0.000 0.988 275 E CA 0.917 57.333 56.400 0.026 0.000 0.811 275 E CB -0.041 29.680 29.700 0.035 0.000 0.746 275 E HN 0.311 nan 8.360 nan 0.000 0.466 276 L N 0.311 121.571 121.223 0.061 0.000 2.109 276 L HA -0.133 4.207 4.340 -0.000 0.000 0.207 276 L C 2.413 179.350 176.870 0.110 0.000 1.086 276 L CA 0.388 55.291 54.840 0.105 0.000 0.760 276 L CB -0.206 41.885 42.059 0.054 0.000 0.910 276 L HN 0.020 nan 8.230 nan 0.000 0.437 277 V N 0.084 120.038 119.914 0.066 0.000 2.282 277 V HA -0.278 3.842 4.120 -0.000 0.000 0.249 277 V C 2.476 178.625 176.094 0.091 0.000 1.057 277 V CA 2.106 64.448 62.300 0.070 0.000 1.032 277 V CB -0.542 31.307 31.823 0.043 0.000 0.645 277 V HN 0.481 nan 8.190 nan 0.000 0.447 278 V N -2.163 117.799 119.914 0.080 0.000 2.871 278 V HA -0.056 4.064 4.120 -0.000 0.000 0.256 278 V C 2.063 178.243 176.094 0.143 0.000 1.082 278 V CA 1.493 63.849 62.300 0.092 0.000 1.105 278 V CB -0.701 31.152 31.823 0.050 0.000 0.713 278 V HN 0.449 nan 8.190 nan 0.000 0.473 279 I N -0.302 120.352 120.570 0.140 0.000 2.439 279 I HA -0.103 4.066 4.170 -0.000 0.000 0.251 279 I C 2.396 178.684 176.117 0.285 0.000 1.139 279 I CA 1.341 62.775 61.300 0.222 0.000 1.438 279 I CB -0.176 37.912 38.000 0.146 0.000 1.085 279 I HN 0.258 nan 8.210 nan 0.000 0.427 280 I N 0.986 121.673 120.570 0.194 0.000 2.179 280 I HA -0.190 3.980 4.170 -0.000 0.000 0.242 280 I C 2.593 178.785 176.117 0.125 0.000 1.088 280 I CA 1.680 63.069 61.300 0.149 0.000 1.357 280 I CB -1.201 36.897 38.000 0.163 0.000 1.051 280 I HN 0.157 nan 8.210 nan 0.000 0.409 281 G N -0.965 107.929 108.800 0.156 0.000 2.418 281 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.217 281 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.217 281 G C 1.592 176.648 174.900 0.261 0.000 1.158 281 G CA 0.702 45.903 45.100 0.168 0.000 0.771 281 G HN 0.528 nan 8.290 nan 0.000 0.545 282 W N 1.981 123.322 121.300 0.069 0.000 2.335 282 W HA -0.006 4.654 4.660 -0.000 0.000 0.311 282 W C 2.602 179.110 176.519 -0.019 0.000 1.213 282 W CA 2.324 59.680 57.345 0.019 0.000 1.274 282 W CB -0.349 29.047 29.460 -0.106 0.000 1.148 282 W HN 0.237 nan 8.180 nan 0.000 0.498 283 A N 0.717 123.270 122.820 -0.445 0.000 2.024 283 A HA -0.203 4.117 4.320 -0.000 0.000 0.220 283 A C 1.921 178.973 177.584 -0.887 0.000 1.164 283 A CA 1.809 53.158 52.037 -1.146 0.000 0.643 283 A CB -0.672 17.595 19.000 -1.221 0.000 0.806 283 A HN 0.434 nan 8.150 nan 0.000 0.451 284 K N -0.759 119.449 120.400 -0.320 0.000 2.486 284 K HA -0.008 4.312 4.320 -0.000 0.000 0.194 284 K C 0.961 177.445 176.600 -0.193 0.000 1.033 284 K CA 0.531 56.770 56.287 -0.079 0.000 1.004 284 K CB -0.160 32.339 32.500 -0.003 0.000 0.798 284 K HN 0.687 nan 8.250 nan 0.000 0.495 285 H N 0.374 119.277 119.070 -0.279 0.000 2.548 285 H HA 0.118 4.674 4.556 -0.000 0.000 0.268 285 H C 0.621 175.785 175.328 -0.274 0.000 0.975 285 H CA 0.275 56.176 56.048 -0.243 0.000 1.195 285 H CB 0.254 29.874 29.762 -0.236 0.000 1.397 285 H HN 0.058 nan 8.280 nan 0.000 0.572 286 I N 4.595 124.995 120.570 -0.284 0.000 2.396 286 I HA 0.069 4.239 4.170 -0.000 0.000 0.289 286 I C -1.954 174.110 176.117 -0.087 0.000 1.056 286 I CA -1.908 59.238 61.300 -0.257 0.000 1.365 286 I CB 1.079 38.813 38.000 -0.442 0.000 1.407 286 I HN -0.151 nan 8.210 nan 0.000 0.509 287 P HA 0.080 nan 4.420 nan 0.000 0.267 287 P C 0.765 178.071 177.300 0.011 0.000 1.209 287 P CA 0.511 63.606 63.100 -0.008 0.000 0.763 287 P CB 1.041 32.747 31.700 0.009 0.000 0.816 288 G N 3.104 111.913 108.800 0.016 0.000 2.279 288 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.223 288 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.223 288 G C 0.667 175.581 174.900 0.024 0.000 1.015 288 G CA 0.147 45.255 45.100 0.014 0.000 0.621 288 G HN 0.470 nan 8.290 nan 0.000 0.506 289 F N 3.045 122.937 119.950 -0.096 0.000 2.146 289 F HA 0.040 4.566 4.527 -0.000 0.000 0.298 289 F C 2.830 178.575 175.800 -0.091 0.000 1.096 289 F CA 2.548 60.485 58.000 -0.104 0.000 1.275 289 F CB -0.108 38.799 39.000 -0.155 0.000 1.008 289 F HN 0.388 nan 8.300 nan 0.000 0.480 290 S N -1.214 114.528 115.700 0.071 0.000 2.442 290 S HA -0.181 4.289 4.470 -0.000 0.000 0.236 290 S C 1.683 176.228 174.600 -0.092 0.000 1.007 290 S CA 1.348 59.541 58.200 -0.012 0.000 0.965 290 S CB -1.426 61.773 63.200 -0.002 0.000 0.773 290 S HN 0.522 nan 8.310 nan 0.000 0.504 291 T N -0.350 114.148 114.554 -0.093 0.000 3.107 291 T HA 0.428 4.778 4.350 -0.000 0.000 0.249 291 T C 0.511 175.135 174.700 -0.127 0.000 1.096 291 T CA -0.455 61.591 62.100 -0.090 0.000 1.012 291 T CB -0.443 68.390 68.868 -0.058 0.000 0.977 291 T HN 0.289 nan 8.240 nan 0.000 0.527 292 L N 2.072 123.167 121.223 -0.213 0.000 2.453 292 L HA 0.324 4.664 4.340 -0.000 0.000 0.261 292 L C 1.073 177.819 176.870 -0.207 0.000 1.179 292 L CA -0.684 54.013 54.840 -0.238 0.000 0.813 292 L CB 0.705 42.530 42.059 -0.390 0.000 1.110 292 L HN 0.214 nan 8.230 nan 0.000 0.466 293 S N 1.116 116.725 115.700 -0.152 0.000 2.558 293 S HA -0.063 4.407 4.470 -0.000 0.000 0.293 293 S C 1.001 175.515 174.600 -0.144 0.000 1.292 293 S CA -0.552 57.580 58.200 -0.115 0.000 1.063 293 S CB 0.412 63.568 63.200 -0.075 0.000 0.831 293 S HN 0.511 nan 8.310 nan 0.000 0.499 294 L N 5.714 126.873 121.223 -0.106 0.000 2.129 294 L HA -0.017 4.323 4.340 -0.000 0.000 0.212 294 L C 2.377 179.204 176.870 -0.073 0.000 1.087 294 L CA 2.568 57.352 54.840 -0.093 0.000 0.757 294 L CB -1.393 40.633 42.059 -0.054 0.000 0.896 294 L HN 0.883 nan 8.230 nan 0.000 0.434 295 A N -1.153 121.639 122.820 -0.047 0.000 1.898 295 A HA -0.159 4.161 4.320 -0.000 0.000 0.216 295 A C 1.993 179.568 177.584 -0.015 0.000 1.181 295 A CA 1.650 53.681 52.037 -0.009 0.000 0.620 295 A CB -0.624 18.383 19.000 0.012 0.000 0.819 295 A HN 0.493 nan 8.150 nan 0.000 0.442 296 D N -0.448 119.917 120.400 -0.059 0.000 2.149 296 D HA -0.093 4.547 4.640 -0.000 0.000 0.201 296 D C 2.211 178.436 176.300 -0.125 0.000 0.972 296 D CA 1.112 55.071 54.000 -0.069 0.000 0.835 296 D CB -0.381 40.363 40.800 -0.094 0.000 0.966 296 D HN 0.584 nan 8.370 nan 0.000 0.476 297 Q N -0.260 119.388 119.800 -0.254 0.000 2.061 297 Q HA -0.113 4.227 4.340 -0.000 0.000 0.204 297 Q C 2.225 178.199 176.000 -0.043 0.000 0.984 297 Q CA 0.991 56.579 55.803 -0.359 0.000 0.846 297 Q CB -0.060 28.379 28.738 -0.497 0.000 0.902 297 Q HN 0.280 nan 8.270 nan 0.000 0.421 298 M N -0.046 119.528 119.600 -0.042 0.000 2.175 298 M HA -0.127 4.353 4.480 -0.000 0.000 0.264 298 M C 2.200 178.513 176.300 0.021 0.000 1.063 298 M CA 1.169 56.458 55.300 -0.019 0.000 1.119 298 M CB -0.298 32.300 32.600 -0.003 0.000 1.377 298 M HN 0.140 nan 8.290 nan 0.000 0.415 299 S N 0.965 116.702 115.700 0.061 0.000 2.355 299 S HA -0.055 4.415 4.470 -0.000 0.000 0.222 299 S C 1.944 176.606 174.600 0.103 0.000 1.031 299 S CA 0.977 59.249 58.200 0.120 0.000 0.993 299 S CB -0.313 62.966 63.200 0.132 0.000 0.859 299 S HN 0.410 nan 8.310 nan 0.000 0.453 300 L N 0.892 122.164 121.223 0.081 0.000 2.046 300 L HA -0.113 4.227 4.340 -0.000 0.000 0.208 300 L C 2.278 179.196 176.870 0.080 0.000 1.077 300 L CA 1.174 56.078 54.840 0.108 0.000 0.747 300 L CB -0.632 41.541 42.059 0.190 0.000 0.896 300 L HN 0.300 nan 8.230 nan 0.000 0.432 301 L N -0.781 120.440 121.223 -0.003 0.000 2.056 301 L HA -0.223 4.117 4.340 -0.000 0.000 0.207 301 L C 2.658 179.428 176.870 -0.167 0.000 1.078 301 L CA 0.984 55.697 54.840 -0.211 0.000 0.749 301 L CB -0.380 41.321 42.059 -0.597 0.000 0.901 301 L HN 0.251 nan 8.230 nan 0.000 0.433 302 Q N -0.236 119.522 119.800 -0.070 0.000 2.135 302 Q HA -0.182 4.158 4.340 -0.000 0.000 0.204 302 Q C 2.238 178.484 176.000 0.410 0.000 0.981 302 Q CA 2.086 58.095 55.803 0.343 0.000 0.856 302 Q CB 0.004 28.947 28.738 0.342 0.000 0.902 302 Q HN 0.339 nan 8.270 nan 0.000 0.425 303 S N -1.062 114.768 115.700 0.217 0.000 2.446 303 S HA 0.117 4.587 4.470 -0.000 0.000 0.225 303 S C 1.455 176.085 174.600 0.051 0.000 1.016 303 S CA 0.705 58.986 58.200 0.136 0.000 0.943 303 S CB 0.177 63.437 63.200 0.099 0.000 0.786 303 S HN 0.517 nan 8.310 nan 0.000 0.508 304 A N 0.884 123.745 122.820 0.067 0.000 2.382 304 A HA 0.179 4.499 4.320 -0.000 0.000 0.228 304 A C 1.675 179.259 177.584 -0.000 0.000 1.217 304 A CA -0.275 51.770 52.037 0.015 0.000 0.923 304 A CB -0.488 18.546 19.000 0.057 0.000 0.979 304 A HN 0.752 nan 8.150 nan 0.000 0.515 305 W N -0.671 120.639 121.300 0.016 0.000 2.338 305 W HA -0.246 4.414 4.660 -0.000 0.000 0.304 305 W C 1.458 177.992 176.519 0.025 0.000 1.212 305 W CA 1.688 59.059 57.345 0.043 0.000 1.264 305 W CB -1.039 28.529 29.460 0.180 0.000 1.142 305 W HN 0.331 nan 8.180 nan 0.000 0.512 306 M N 1.940 121.010 119.600 -0.884 0.000 2.132 306 M HA -0.119 4.361 4.480 -0.000 0.000 0.263 306 M C 2.182 178.300 176.300 -0.303 0.000 1.065 306 M CA 2.037 56.871 55.300 -0.777 0.000 1.122 306 M CB -0.684 31.250 32.600 -1.111 0.000 1.365 306 M HN 0.017 nan 8.290 nan 0.000 0.411 307 E N -0.100 119.962 120.200 -0.231 0.000 2.070 307 E HA -0.241 4.108 4.350 -0.000 0.000 0.197 307 E C 2.025 178.598 176.600 -0.044 0.000 1.004 307 E CA 1.949 58.290 56.400 -0.098 0.000 0.805 307 E CB -0.513 29.150 29.700 -0.061 0.000 0.744 307 E HN 0.574 nan 8.360 nan 0.000 0.451 308 I N 0.947 121.496 120.570 -0.034 0.000 2.252 308 I HA -0.255 3.915 4.170 -0.000 0.000 0.245 308 I C 2.424 178.519 176.117 -0.036 0.000 1.102 308 I CA 0.805 62.076 61.300 -0.049 0.000 1.385 308 I CB -0.172 37.799 38.000 -0.048 0.000 1.064 308 I HN 0.069 nan 8.210 nan 0.000 0.414 309 L N 0.293 121.524 121.223 0.015 0.000 2.012 309 L HA -0.240 4.099 4.340 -0.000 0.000 0.210 309 L C 2.541 179.431 176.870 0.034 0.000 1.073 309 L CA 1.653 56.522 54.840 0.048 0.000 0.748 309 L CB -0.469 41.659 42.059 0.116 0.000 0.891 309 L HN 0.221 nan 8.230 nan 0.000 0.431 310 I N -0.735 119.840 120.570 0.009 0.000 2.252 310 I HA -0.300 3.870 4.170 -0.000 0.000 0.245 310 I C 2.451 178.583 176.117 0.024 0.000 1.102 310 I CA 0.920 62.224 61.300 0.008 0.000 1.385 310 I CB -0.151 37.841 38.000 -0.014 0.000 1.064 310 I HN 0.208 nan 8.210 nan 0.000 0.414 311 L N 1.104 122.363 121.223 0.060 0.000 2.083 311 L HA -0.093 4.247 4.340 -0.000 0.000 0.209 311 L C 2.324 179.298 176.870 0.172 0.000 1.083 311 L CA 2.009 56.935 54.840 0.144 0.000 0.752 311 L CB -1.134 41.028 42.059 0.173 0.000 0.899 311 L HN 0.198 nan 8.230 nan 0.000 0.433 312 G N -1.218 107.664 108.800 0.136 0.000 2.446 312 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.217 312 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.217 312 G C 1.559 176.428 174.900 -0.050 0.000 1.168 312 G CA 1.114 46.262 45.100 0.079 0.000 0.771 312 G HN 0.312 nan 8.290 nan 0.000 0.551 313 V N 0.444 120.318 119.914 -0.066 0.000 2.295 313 V HA -0.189 3.931 4.120 -0.000 0.000 0.246 313 V C 3.046 179.020 176.094 -0.200 0.000 1.049 313 V CA 1.544 63.736 62.300 -0.180 0.000 1.024 313 V CB -0.526 31.139 31.823 -0.264 0.000 0.648 313 V HN 0.245 nan 8.190 nan 0.000 0.447 314 V N -0.869 118.976 119.914 -0.114 0.000 2.252 314 V HA -0.352 3.768 4.120 -0.000 0.000 0.249 314 V C 2.212 178.225 176.094 -0.136 0.000 1.056 314 V CA 2.790 65.049 62.300 -0.069 0.000 1.022 314 V CB -0.777 31.091 31.823 0.076 0.000 0.641 314 V HN 0.668 nan 8.190 nan 0.000 0.445 315 Y N 1.056 121.142 120.300 -0.356 0.000 2.181 315 Y HA -0.197 4.352 4.550 -0.000 0.000 0.288 315 Y C 2.670 178.329 175.900 -0.402 0.000 1.146 315 Y CA 1.687 59.437 58.100 -0.583 0.000 1.164 315 Y CB -0.206 37.384 38.460 -1.450 0.000 0.982 315 Y HN 0.119 nan 8.280 nan 0.000 0.515 316 R N -0.798 119.505 120.500 -0.329 0.000 2.193 316 R HA -0.081 4.259 4.340 -0.000 0.000 0.229 316 R C 1.845 177.956 176.300 -0.316 0.000 1.110 316 R CA 1.287 57.211 56.100 -0.294 0.000 0.988 316 R CB -0.244 29.921 30.300 -0.225 0.000 0.871 316 R HN 0.228 nan 8.270 nan 0.000 0.458 317 S N 0.673 116.192 115.700 -0.303 0.000 2.575 317 S HA 0.140 4.610 4.470 -0.000 0.000 0.215 317 S C 1.709 176.281 174.600 -0.046 0.000 0.966 317 S CA -0.058 58.006 58.200 -0.226 0.000 0.911 317 S CB 0.154 63.210 63.200 -0.241 0.000 0.780 317 S HN 0.201 nan 8.310 nan 0.000 0.514 318 L N 1.164 122.293 121.223 -0.158 0.000 2.043 318 L HA -0.131 4.209 4.340 -0.000 0.000 0.212 318 L C 1.987 178.834 176.870 -0.039 0.000 1.075 318 L CA 1.103 55.862 54.840 -0.134 0.000 0.752 318 L CB -0.515 41.361 42.059 -0.305 0.000 0.891 318 L HN 0.279 nan 8.230 nan 0.000 0.432 319 S N -1.423 114.290 115.700 0.022 0.000 2.593 319 S HA 0.132 4.602 4.470 -0.000 0.000 0.217 319 S C 0.353 174.892 174.600 -0.103 0.000 0.966 319 S CA 0.049 58.222 58.200 -0.044 0.000 0.914 319 S CB -0.065 63.070 63.200 -0.107 0.000 0.776 319 S HN 0.053 nan 8.310 nan 0.000 0.523 320 F N 1.935 121.823 119.950 -0.103 0.000 2.461 320 F HA 0.490 5.017 4.527 -0.000 0.000 0.337 320 F C 0.623 176.379 175.800 -0.073 0.000 1.079 320 F CA -1.173 56.777 58.000 -0.083 0.000 1.032 320 F CB 0.661 39.606 39.000 -0.092 0.000 1.327 320 F HN -0.161 nan 8.300 nan 0.000 0.491 321 E N 1.014 121.294 120.200 0.134 0.000 2.279 321 E HA 0.176 4.526 4.350 -0.000 0.000 0.252 321 E C -1.185 175.444 176.600 0.048 0.000 0.894 321 E CA -0.249 56.180 56.400 0.048 0.000 0.785 321 E CB 1.260 30.963 29.700 0.005 0.000 1.237 321 E HN 0.550 nan 8.360 nan 0.000 0.418 322 D N 1.473 121.887 120.400 0.023 0.000 3.012 322 D HA -0.181 4.459 4.640 -0.000 0.000 0.222 322 D C -0.351 175.948 176.300 -0.002 0.000 1.167 322 D CA 1.363 55.365 54.000 0.003 0.000 0.854 322 D CB -0.501 40.300 40.800 0.001 0.000 1.107 322 D HN 0.548 nan 8.370 nan 0.000 0.421 323 E N -0.289 119.915 120.200 0.006 0.000 2.288 323 E HA 0.657 5.007 4.350 -0.000 0.000 0.268 323 E C 0.011 176.523 176.600 -0.146 0.000 0.885 323 E CA -0.858 55.519 56.400 -0.039 0.000 0.767 323 E CB 2.215 31.936 29.700 0.034 0.000 1.220 323 E HN 0.015 nan 8.360 nan 0.000 0.427 324 L N 1.732 122.819 121.223 -0.226 0.000 2.333 324 L HA 0.376 4.716 4.340 -0.000 0.000 0.280 324 L C -0.561 176.025 176.870 -0.473 0.000 1.004 324 L CA -1.048 53.561 54.840 -0.386 0.000 0.820 324 L CB 1.866 43.643 42.059 -0.470 0.000 1.247 324 L HN 0.304 nan 8.230 nan 0.000 0.416 325 V N 3.999 123.593 119.914 -0.535 0.000 2.218 325 V HA 0.062 4.182 4.120 -0.000 0.000 0.261 325 V C 0.518 176.429 176.094 -0.305 0.000 1.142 325 V CA -0.242 61.780 62.300 -0.464 0.000 0.965 325 V CB -0.268 31.162 31.823 -0.654 0.000 1.190 325 V HN 0.644 nan 8.190 nan 0.000 0.478 326 Y N 2.315 122.567 120.300 -0.081 0.000 2.165 326 Y HA 0.077 4.627 4.550 -0.000 0.000 0.286 326 Y C 1.413 177.309 175.900 -0.006 0.000 1.155 326 Y CA 1.507 59.614 58.100 0.012 0.000 1.164 326 Y CB 0.111 38.670 38.460 0.164 0.000 0.978 326 Y HN 0.630 nan 8.280 nan 0.000 0.513 327 A N -1.419 121.498 122.820 0.162 0.000 2.588 327 A HA 0.419 4.739 4.320 -0.000 0.000 0.290 327 A C -0.065 177.548 177.584 0.048 0.000 1.136 327 A CA -0.398 51.674 52.037 0.058 0.000 0.681 327 A CB 0.355 19.419 19.000 0.106 0.000 1.282 327 A HN -0.012 nan 8.150 nan 0.000 0.421 328 D N 0.447 120.875 120.400 0.045 0.000 2.178 328 D HA -0.076 4.564 4.640 -0.000 0.000 0.202 328 D C 0.623 177.031 176.300 0.179 0.000 0.974 328 D CA 1.919 55.988 54.000 0.115 0.000 0.841 328 D CB 0.067 40.986 40.800 0.199 0.000 0.953 328 D HN 0.655 nan 8.370 nan 0.000 0.478 329 D N -1.522 119.032 120.400 0.256 0.000 2.388 329 D HA -0.069 4.571 4.640 -0.000 0.000 0.221 329 D C -0.505 175.977 176.300 0.302 0.000 1.133 329 D CA -0.485 53.661 54.000 0.244 0.000 0.831 329 D CB -0.526 40.425 40.800 0.252 0.000 0.962 329 D HN 0.102 nan 8.370 nan 0.000 0.502 330 Y N 0.557 120.906 120.300 0.082 0.000 2.379 330 Y HA 0.381 4.930 4.550 -0.000 0.000 0.342 330 Y C -1.595 174.359 175.900 0.091 0.000 1.126 330 Y CA -1.068 57.081 58.100 0.082 0.000 1.310 330 Y CB 0.586 39.096 38.460 0.082 0.000 1.115 330 Y HN -0.158 nan 8.280 nan 0.000 0.505 331 I N 5.896 126.357 120.570 -0.182 0.000 2.406 331 I HA 0.448 4.617 4.170 -0.000 0.000 0.290 331 I C -0.449 175.523 176.117 -0.242 0.000 0.999 331 I CA -0.633 60.554 61.300 -0.188 0.000 1.124 331 I CB 1.780 39.698 38.000 -0.137 0.000 1.289 331 I HN 0.533 nan 8.210 nan 0.000 0.441 332 M N 6.898 126.401 119.600 -0.161 0.000 2.114 332 M HA 0.290 4.770 4.480 -0.000 0.000 0.332 332 M C -0.816 175.447 176.300 -0.061 0.000 1.014 332 M CA -0.614 54.621 55.300 -0.108 0.000 0.956 332 M CB 0.779 33.419 32.600 0.067 0.000 1.551 332 M HN 0.648 nan 8.290 nan 0.000 0.427 333 D N 2.358 122.728 120.400 -0.050 0.000 2.478 333 D HA 0.071 4.710 4.640 -0.000 0.000 0.274 333 D C 0.544 176.837 176.300 -0.012 0.000 1.234 333 D CA -0.237 53.749 54.000 -0.024 0.000 1.069 333 D CB 0.404 41.195 40.800 -0.014 0.000 1.113 333 D HN 0.701 nan 8.370 nan 0.000 0.571 334 E N -0.897 119.299 120.200 -0.007 0.000 2.072 334 E HA -0.181 4.169 4.350 -0.000 0.000 0.190 334 E C 1.060 177.661 176.600 0.001 0.000 0.982 334 E CA 0.937 57.336 56.400 -0.003 0.000 0.803 334 E CB 0.018 29.715 29.700 -0.004 0.000 0.755 334 E HN 0.371 nan 8.360 nan 0.000 0.453 335 D N 0.595 120.995 120.400 -0.000 0.000 2.117 335 D HA -0.183 4.456 4.640 -0.000 0.000 0.197 335 D C 2.013 178.317 176.300 0.005 0.000 0.987 335 D CA 1.069 55.070 54.000 0.003 0.000 0.829 335 D CB -0.237 40.564 40.800 0.001 0.000 0.961 335 D HN 0.345 nan 8.370 nan 0.000 0.460 336 Q N 0.398 120.198 119.800 -0.001 0.000 2.050 336 Q HA -0.074 4.266 4.340 -0.000 0.000 0.202 336 Q C 2.377 178.388 176.000 0.019 0.000 0.980 336 Q CA 1.241 57.044 55.803 -0.001 0.000 0.840 336 Q CB -0.093 28.624 28.738 -0.035 0.000 0.898 336 Q HN 0.090 nan 8.270 nan 0.000 0.424 337 S N 0.819 116.534 115.700 0.025 0.000 2.387 337 S HA -0.211 4.258 4.470 -0.000 0.000 0.230 337 S C 1.781 176.402 174.600 0.034 0.000 1.035 337 S CA 1.361 59.588 58.200 0.044 0.000 1.014 337 S CB -0.159 63.064 63.200 0.039 0.000 0.836 337 S HN 0.265 nan 8.310 nan 0.000 0.466 338 K N 0.494 120.907 120.400 0.021 0.000 2.031 338 K HA 0.003 4.323 4.320 -0.000 0.000 0.205 338 K C 2.129 178.743 176.600 0.024 0.000 1.049 338 K CA 0.844 57.141 56.287 0.017 0.000 0.939 338 K CB -0.271 32.236 32.500 0.010 0.000 0.717 338 K HN 0.201 nan 8.250 nan 0.000 0.438 339 L N 1.039 122.277 121.223 0.025 0.000 2.129 339 L HA -0.135 4.205 4.340 -0.000 0.000 0.212 339 L C 1.924 178.818 176.870 0.041 0.000 1.087 339 L CA 1.971 56.829 54.840 0.029 0.000 0.757 339 L CB -0.450 41.625 42.059 0.027 0.000 0.896 339 L HN 0.196 nan 8.230 nan 0.000 0.434 340 A N -1.239 121.611 122.820 0.050 0.000 2.238 340 A HA 0.372 4.692 4.320 -0.000 0.000 0.208 340 A C 1.644 179.279 177.584 0.086 0.000 1.177 340 A CA 0.573 52.650 52.037 0.067 0.000 0.804 340 A CB -0.897 18.148 19.000 0.075 0.000 0.823 340 A HN 0.788 nan 8.150 nan 0.000 0.482 341 G N -1.094 107.746 108.800 0.067 0.000 2.176 341 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.252 341 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.252 341 G C 0.394 175.308 174.900 0.024 0.000 1.024 341 G CA 0.531 45.671 45.100 0.066 0.000 0.755 341 G HN 0.571 nan 8.290 nan 0.000 0.507 342 L N -0.944 120.292 121.223 0.023 0.000 2.906 342 L HA 0.323 4.663 4.340 -0.000 0.000 0.255 342 L C 2.285 179.150 176.870 -0.009 0.000 1.166 342 L CA -0.265 54.579 54.840 0.007 0.000 0.977 342 L CB 0.207 42.318 42.059 0.087 0.000 1.313 342 L HN 0.245 nan 8.230 nan 0.000 0.549 343 L N 0.509 121.722 121.223 -0.016 0.000 2.012 343 L HA -0.201 4.139 4.340 -0.000 0.000 0.210 343 L C 1.881 178.735 176.870 -0.026 0.000 1.073 343 L CA 2.081 56.913 54.840 -0.013 0.000 0.748 343 L CB -0.266 41.786 42.059 -0.012 0.000 0.891 343 L HN 0.204 nan 8.230 nan 0.000 0.431 344 D N -0.862 119.510 120.400 -0.047 0.000 2.097 344 D HA -0.160 4.480 4.640 -0.000 0.000 0.195 344 D C 2.235 178.509 176.300 -0.043 0.000 0.989 344 D CA 1.102 55.074 54.000 -0.047 0.000 0.827 344 D CB -0.274 40.490 40.800 -0.060 0.000 0.966 344 D HN 0.149 nan 8.370 nan 0.000 0.456 345 L N 1.173 122.364 121.223 -0.054 0.000 1.990 345 L HA -0.164 4.176 4.340 -0.000 0.000 0.213 345 L C 1.882 178.747 176.870 -0.007 0.000 1.072 345 L CA 1.600 56.424 54.840 -0.026 0.000 0.755 345 L CB -1.178 40.876 42.059 -0.009 0.000 0.889 345 L HN 0.031 nan 8.230 nan 0.000 0.432 346 N N -0.507 118.196 118.700 0.005 0.000 2.244 346 N HA -0.128 4.612 4.740 -0.000 0.000 0.183 346 N C 1.578 177.076 175.510 -0.021 0.000 1.016 346 N CA 0.694 53.746 53.050 0.004 0.000 0.866 346 N CB -0.411 38.096 38.487 0.033 0.000 0.980 346 N HN 0.329 nan 8.380 nan 0.000 0.430 347 N N 0.937 119.624 118.700 -0.021 0.000 2.149 347 N HA -0.078 4.661 4.740 -0.000 0.000 0.188 347 N C 1.480 176.971 175.510 -0.033 0.000 1.019 347 N CA 1.148 54.182 53.050 -0.027 0.000 0.857 347 N CB -0.275 38.197 38.487 -0.024 0.000 0.997 347 N HN 0.257 nan 8.380 nan 0.000 0.426 348 A N 0.559 123.359 122.820 -0.033 0.000 1.970 348 A HA 0.063 4.383 4.320 -0.000 0.000 0.216 348 A C 2.292 179.850 177.584 -0.043 0.000 1.170 348 A CA 0.483 52.497 52.037 -0.038 0.000 0.645 348 A CB -0.372 18.608 19.000 -0.033 0.000 0.816 348 A HN 0.186 nan 8.150 nan 0.000 0.447 349 I N -0.313 120.233 120.570 -0.039 0.000 2.315 349 I HA -0.228 3.942 4.170 -0.000 0.000 0.248 349 I C 2.235 178.318 176.117 -0.057 0.000 1.117 349 I CA 0.954 62.226 61.300 -0.047 0.000 1.404 349 I CB -0.253 37.714 38.000 -0.054 0.000 1.071 349 I HN 0.278 nan 8.210 nan 0.000 0.419 350 L N -0.035 121.155 121.223 -0.056 0.000 2.083 350 L HA -0.233 4.107 4.340 -0.000 0.000 0.209 350 L C 2.623 179.461 176.870 -0.054 0.000 1.083 350 L CA 1.237 56.045 54.840 -0.053 0.000 0.752 350 L CB -0.606 41.426 42.059 -0.045 0.000 0.899 350 L HN 0.306 nan 8.230 nan 0.000 0.433 351 Q N -0.027 119.738 119.800 -0.058 0.000 2.096 351 Q HA -0.269 4.071 4.340 -0.000 0.000 0.208 351 Q C 2.380 178.316 176.000 -0.107 0.000 0.993 351 Q CA 1.746 57.506 55.803 -0.072 0.000 0.862 351 Q CB -0.274 28.423 28.738 -0.068 0.000 0.915 351 Q HN 0.498 nan 8.270 nan 0.000 0.416 352 L N -0.496 120.660 121.223 -0.113 0.000 2.046 352 L HA -0.206 4.134 4.340 -0.000 0.000 0.208 352 L C 2.363 179.139 176.870 -0.157 0.000 1.077 352 L CA 0.802 55.533 54.840 -0.182 0.000 0.747 352 L CB -0.396 41.610 42.059 -0.087 0.000 0.896 352 L HN 0.091 nan 8.230 nan 0.000 0.432 353 V N -0.054 119.835 119.914 -0.042 0.000 2.255 353 V HA -0.364 3.756 4.120 -0.000 0.000 0.247 353 V C 2.560 178.648 176.094 -0.009 0.000 1.051 353 V CA 2.060 64.367 62.300 0.011 0.000 1.018 353 V CB -0.569 31.241 31.823 -0.022 0.000 0.641 353 V HN 0.454 nan 8.190 nan 0.000 0.445 354 K N 0.074 120.448 120.400 -0.045 0.000 2.044 354 K HA -0.289 4.031 4.320 -0.000 0.000 0.210 354 K C 2.343 178.912 176.600 -0.052 0.000 1.049 354 K CA 2.122 58.384 56.287 -0.042 0.000 0.927 354 K CB -0.198 32.272 32.500 -0.049 0.000 0.713 354 K HN 0.360 nan 8.250 nan 0.000 0.443 355 K N -0.606 119.723 120.400 -0.118 0.000 2.057 355 K HA -0.143 4.177 4.320 -0.000 0.000 0.206 355 K C 2.057 178.608 176.600 -0.082 0.000 1.050 355 K CA 1.298 57.496 56.287 -0.149 0.000 0.935 355 K CB -0.084 32.254 32.500 -0.270 0.000 0.715 355 K HN 0.153 nan 8.250 nan 0.000 0.439 356 Y N 1.325 121.617 120.300 -0.013 0.000 2.293 356 Y HA -0.097 4.453 4.550 -0.000 0.000 0.291 356 Y C 2.073 177.964 175.900 -0.016 0.000 1.137 356 Y CA 0.899 58.996 58.100 -0.006 0.000 1.202 356 Y CB -0.151 38.310 38.460 0.002 0.000 0.990 356 Y HN 0.015 nan 8.280 nan 0.000 0.537 357 K N -0.414 120.054 120.400 0.113 0.000 2.026 357 K HA -0.135 4.185 4.320 -0.000 0.000 0.208 357 K C 2.198 178.821 176.600 0.039 0.000 1.048 357 K CA 1.693 58.009 56.287 0.048 0.000 0.929 357 K CB -0.244 32.265 32.500 0.015 0.000 0.713 357 K HN 0.149 nan 8.250 nan 0.000 0.439 358 S N 1.042 116.759 115.700 0.029 0.000 2.402 358 S HA -0.059 4.410 4.470 -0.000 0.000 0.229 358 S C 1.833 176.453 174.600 0.034 0.000 1.021 358 S CA 1.132 59.344 58.200 0.020 0.000 0.974 358 S CB -0.060 63.142 63.200 0.003 0.000 0.800 358 S HN 0.262 nan 8.310 nan 0.000 0.484 359 M N 0.432 120.067 119.600 0.057 0.000 2.419 359 M HA 0.102 4.582 4.480 -0.000 0.000 0.264 359 M C 0.086 176.423 176.300 0.062 0.000 1.082 359 M CA 0.657 55.996 55.300 0.065 0.000 1.119 359 M CB -0.199 32.473 32.600 0.119 0.000 1.398 359 M HN 0.038 nan 8.290 nan 0.000 0.453 360 K N 1.462 121.905 120.400 0.072 0.000 3.239 360 K HA -0.145 4.175 4.320 -0.000 0.000 0.270 360 K C -0.614 176.034 176.600 0.080 0.000 1.049 360 K CA -0.145 56.183 56.287 0.068 0.000 0.769 360 K CB -1.668 30.873 32.500 0.068 0.000 1.305 360 K HN 0.215 nan 8.250 nan 0.000 0.469 361 L N 1.748 123.023 121.223 0.087 0.000 2.559 361 L HA 0.002 4.342 4.340 -0.000 0.000 0.274 361 L C 0.478 177.417 176.870 0.115 0.000 1.205 361 L CA 0.830 55.710 54.840 0.066 0.000 0.907 361 L CB 0.440 42.478 42.059 -0.035 0.000 1.153 361 L HN 0.139 nan 8.230 nan 0.000 0.490 362 E N 3.572 123.847 120.200 0.125 0.000 2.318 362 E HA 0.094 4.444 4.350 -0.000 0.000 0.265 362 E C 0.556 177.235 176.600 0.132 0.000 1.069 362 E CA -0.339 56.157 56.400 0.159 0.000 0.893 362 E CB 1.094 30.912 29.700 0.196 0.000 1.076 362 E HN 0.560 nan 8.360 nan 0.000 0.414 363 K N 1.300 121.784 120.400 0.140 0.000 2.097 363 K HA -0.229 4.091 4.320 -0.000 0.000 0.206 363 K C 1.244 177.781 176.600 -0.104 0.000 1.049 363 K CA 1.519 57.802 56.287 -0.007 0.000 0.933 363 K CB 0.153 32.688 32.500 0.058 0.000 0.717 363 K HN 0.373 nan 8.250 nan 0.000 0.442 364 E N 0.667 120.773 120.200 -0.157 0.000 2.118 364 E HA -0.187 4.163 4.350 -0.000 0.000 0.195 364 E C 1.646 177.952 176.600 -0.490 0.000 0.992 364 E CA 1.585 57.742 56.400 -0.406 0.000 0.804 364 E CB 0.065 29.313 29.700 -0.752 0.000 0.741 364 E HN 0.418 nan 8.360 nan 0.000 0.458 365 E N -0.627 119.368 120.200 -0.343 0.000 2.086 365 E HA -0.094 4.256 4.350 -0.000 0.000 0.190 365 E C 1.766 178.260 176.600 -0.176 0.000 0.975 365 E CA 0.482 56.734 56.400 -0.246 0.000 0.813 365 E CB -0.184 29.452 29.700 -0.105 0.000 0.768 365 E HN 0.225 nan 8.360 nan 0.000 0.457 366 F N 2.325 122.079 119.950 -0.328 0.000 2.069 366 F HA -0.249 4.278 4.527 -0.000 0.000 0.298 366 F C 2.207 177.817 175.800 -0.316 0.000 1.113 366 F CA 1.730 59.494 58.000 -0.394 0.000 1.214 366 F CB -0.737 37.848 39.000 -0.691 0.000 0.978 366 F HN -0.079 nan 8.300 nan 0.000 0.474 367 V N -1.718 117.748 119.914 -0.747 0.000 2.427 367 V HA -0.197 3.923 4.120 -0.000 0.000 0.248 367 V C 2.063 177.943 176.094 -0.356 0.000 1.051 367 V CA 2.374 64.242 62.300 -0.719 0.000 1.048 367 V CB -1.758 29.821 31.823 -0.406 0.000 0.666 367 V HN 0.455 nan 8.190 nan 0.000 0.456 368 T N 1.194 115.583 114.554 -0.275 0.000 2.746 368 T HA -0.033 4.317 4.350 -0.000 0.000 0.267 368 T C 1.948 176.577 174.700 -0.119 0.000 1.039 368 T CA 2.102 64.102 62.100 -0.166 0.000 1.142 368 T CB -0.423 68.338 68.868 -0.177 0.000 0.866 368 T HN 0.423 nan 8.240 nan 0.000 0.444 369 L N 0.346 121.481 121.223 -0.147 0.000 2.056 369 L HA -0.075 4.265 4.340 -0.000 0.000 0.207 369 L C 2.789 179.614 176.870 -0.074 0.000 1.078 369 L CA 1.295 56.089 54.840 -0.078 0.000 0.749 369 L CB -0.410 41.621 42.059 -0.047 0.000 0.901 369 L HN 0.201 nan 8.230 nan 0.000 0.433 370 K N -0.113 120.176 120.400 -0.185 0.000 2.063 370 K HA -0.207 4.113 4.320 -0.000 0.000 0.208 370 K C 2.140 178.802 176.600 0.105 0.000 1.048 370 K CA 1.581 57.790 56.287 -0.130 0.000 0.928 370 K CB -0.172 32.083 32.500 -0.409 0.000 0.713 370 K HN 0.309 nan 8.250 nan 0.000 0.442 371 A N 1.080 123.972 122.820 0.120 0.000 1.929 371 A HA -0.093 4.227 4.320 -0.000 0.000 0.216 371 A C 2.033 179.636 177.584 0.032 0.000 1.176 371 A CA 1.030 53.127 52.037 0.100 0.000 0.628 371 A CB -0.411 18.586 19.000 -0.005 0.000 0.816 371 A HN 0.189 nan 8.150 nan 0.000 0.444 372 I N -0.190 120.390 120.570 0.017 0.000 2.286 372 I HA -0.272 3.898 4.170 -0.000 0.000 0.248 372 I C 2.914 179.043 176.117 0.021 0.000 1.115 372 I CA 0.992 62.300 61.300 0.014 0.000 1.392 372 I CB -0.255 37.749 38.000 0.007 0.000 1.065 372 I HN 0.362 nan 8.210 nan 0.000 0.418 373 A N 0.604 123.442 122.820 0.030 0.000 1.933 373 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 373 A C 2.233 179.845 177.584 0.047 0.000 1.175 373 A CA 1.388 53.445 52.037 0.033 0.000 0.628 373 A CB -0.654 18.364 19.000 0.031 0.000 0.814 373 A HN 0.391 nan 8.150 nan 0.000 0.444 374 L N -0.259 121.009 121.223 0.075 0.000 1.994 374 L HA -0.031 4.309 4.340 -0.000 0.000 0.208 374 L C 2.652 179.563 176.870 0.067 0.000 1.071 374 L CA 2.359 57.247 54.840 0.081 0.000 0.745 374 L CB -0.766 41.336 42.059 0.071 0.000 0.892 374 L HN 0.300 nan 8.230 nan 0.000 0.431 375 A N -0.673 122.177 122.820 0.051 0.000 1.930 375 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 375 A C 1.803 179.408 177.584 0.036 0.000 1.175 375 A CA 1.588 53.656 52.037 0.052 0.000 0.627 375 A CB -0.840 18.183 19.000 0.039 0.000 0.815 375 A HN 0.579 nan 8.150 nan 0.000 0.443 376 N N 0.075 118.789 118.700 0.022 0.000 2.597 376 N HA 0.057 4.797 4.740 -0.000 0.000 0.269 376 N C 1.000 176.516 175.510 0.010 0.000 1.204 376 N CA 0.647 53.701 53.050 0.007 0.000 0.947 376 N CB -0.142 38.339 38.487 -0.010 0.000 1.258 376 N HN 0.389 nan 8.380 nan 0.000 0.508 377 S N -1.209 114.504 115.700 0.023 0.000 2.501 377 S HA 0.021 4.490 4.470 -0.000 0.000 0.220 377 S C 0.157 174.767 174.600 0.017 0.000 0.997 377 S CA -0.088 58.127 58.200 0.024 0.000 0.919 377 S CB 0.098 63.324 63.200 0.044 0.000 0.778 377 S HN 0.310 nan 8.310 nan 0.000 0.523 378 D N 1.304 121.711 120.400 0.010 0.000 2.800 378 D HA -0.133 4.507 4.640 -0.000 0.000 0.232 378 D C -0.207 176.088 176.300 -0.009 0.000 1.137 378 D CA 0.886 54.884 54.000 -0.003 0.000 0.718 378 D CB -1.807 38.988 40.800 -0.008 0.000 1.084 378 D HN 0.505 nan 8.370 nan 0.000 0.432 379 S N -0.720 114.983 115.700 0.005 0.000 2.560 379 S HA 0.141 4.611 4.470 -0.000 0.000 0.284 379 S C 1.703 176.242 174.600 -0.102 0.000 1.327 379 S CA -0.131 58.065 58.200 -0.007 0.000 1.055 379 S CB 0.593 63.831 63.200 0.063 0.000 0.868 379 S HN 0.186 nan 8.310 nan 0.000 0.506 380 M N 3.838 123.263 119.600 -0.292 0.000 2.618 380 M HA 0.061 4.541 4.480 -0.000 0.000 0.240 380 M C 0.041 176.066 176.300 -0.458 0.000 1.123 380 M CA 0.541 55.587 55.300 -0.424 0.000 1.060 380 M CB -0.193 32.080 32.600 -0.545 0.000 1.535 380 M HN 0.608 nan 8.290 nan 0.000 0.507 381 H N 0.035 119.125 119.070 0.033 0.000 2.549 381 H HA 0.336 4.892 4.556 -0.000 0.000 0.253 381 H C -0.134 175.208 175.328 0.023 0.000 1.170 381 H CA -0.413 55.654 56.048 0.031 0.000 0.943 381 H CB 0.697 30.487 29.762 0.046 0.000 1.849 381 H HN 0.120 nan 8.280 nan 0.000 0.603 382 I N 1.686 122.302 120.570 0.076 0.000 2.416 382 I HA 0.006 4.176 4.170 -0.000 0.000 0.288 382 I C 1.398 177.536 176.117 0.035 0.000 1.051 382 I CA 0.315 61.643 61.300 0.047 0.000 1.375 382 I CB 1.212 39.223 38.000 0.019 0.000 1.407 382 I HN 0.277 nan 8.210 nan 0.000 0.516 383 E N 3.166 123.380 120.200 0.024 0.000 2.014 383 E HA -0.124 4.226 4.350 -0.000 0.000 0.190 383 E C 0.082 176.682 176.600 0.001 0.000 0.980 383 E CA 0.801 57.209 56.400 0.013 0.000 0.807 383 E CB 0.167 29.870 29.700 0.005 0.000 0.770 383 E HN 0.502 nan 8.360 nan 0.000 0.451 384 D N 0.975 121.369 120.400 -0.011 0.000 2.563 384 D HA 0.060 4.700 4.640 -0.000 0.000 0.222 384 D C 0.740 177.033 176.300 -0.011 0.000 1.145 384 D CA -0.075 53.916 54.000 -0.015 0.000 1.001 384 D CB 0.829 41.612 40.800 -0.027 0.000 1.049 384 D HN -0.148 nan 8.370 nan 0.000 0.515 385 V N 2.672 122.583 119.914 -0.005 0.000 2.332 385 V HA -0.214 3.906 4.120 -0.000 0.000 0.248 385 V C 2.367 178.460 176.094 -0.002 0.000 1.055 385 V CA 1.515 63.814 62.300 -0.002 0.000 1.038 385 V CB -0.282 31.540 31.823 -0.000 0.000 0.651 385 V HN 0.531 nan 8.190 nan 0.000 0.450 386 E N -0.091 120.108 120.200 -0.003 0.000 2.058 386 E HA -0.259 4.091 4.350 -0.000 0.000 0.194 386 E C 2.325 178.924 176.600 -0.002 0.000 0.997 386 E CA 1.481 57.881 56.400 -0.001 0.000 0.801 386 E CB -0.259 29.440 29.700 -0.002 0.000 0.746 386 E HN 0.597 nan 8.360 nan 0.000 0.450 387 A N 0.464 123.278 122.820 -0.009 0.000 1.972 387 A HA -0.132 4.188 4.320 -0.000 0.000 0.219 387 A C 2.380 179.959 177.584 -0.009 0.000 1.169 387 A CA 1.130 53.159 52.037 -0.013 0.000 0.635 387 A CB -0.397 18.587 19.000 -0.027 0.000 0.810 387 A HN 0.150 nan 8.150 nan 0.000 0.446 388 V N -0.444 119.466 119.914 -0.007 0.000 2.379 388 V HA -0.207 3.913 4.120 -0.000 0.000 0.245 388 V C 2.706 178.807 176.094 0.012 0.000 1.044 388 V CA 1.810 64.112 62.300 0.004 0.000 1.036 388 V CB -0.665 31.160 31.823 0.004 0.000 0.664 388 V HN 0.506 nan 8.190 nan 0.000 0.453 389 Q N 0.267 120.073 119.800 0.010 0.000 2.077 389 Q HA -0.222 4.118 4.340 -0.000 0.000 0.206 389 Q C 2.363 178.376 176.000 0.021 0.000 0.989 389 Q CA 1.583 57.395 55.803 0.015 0.000 0.853 389 Q CB -0.289 28.456 28.738 0.012 0.000 0.907 389 Q HN 0.444 nan 8.270 nan 0.000 0.418 390 K N 0.627 121.037 120.400 0.016 0.000 2.097 390 K HA -0.110 4.210 4.320 -0.000 0.000 0.206 390 K C 2.063 178.677 176.600 0.024 0.000 1.049 390 K CA 0.477 56.775 56.287 0.019 0.000 0.933 390 K CB -0.878 31.628 32.500 0.011 0.000 0.717 390 K HN 0.179 nan 8.250 nan 0.000 0.442 391 L N 1.695 122.931 121.223 0.021 0.000 2.083 391 L HA -0.180 4.159 4.340 -0.000 0.000 0.209 391 L C 2.034 178.925 176.870 0.034 0.000 1.083 391 L CA 1.695 56.551 54.840 0.027 0.000 0.752 391 L CB -0.441 41.638 42.059 0.032 0.000 0.899 391 L HN 0.191 nan 8.230 nan 0.000 0.433 392 Q N -0.593 119.228 119.800 0.036 0.000 2.084 392 Q HA -0.204 4.136 4.340 -0.000 0.000 0.202 392 Q C 1.800 177.847 176.000 0.078 0.000 0.978 392 Q CA 1.786 57.615 55.803 0.043 0.000 0.844 392 Q CB -0.183 28.572 28.738 0.028 0.000 0.898 392 Q HN 0.575 nan 8.270 nan 0.000 0.426 393 D N -0.133 120.313 120.400 0.078 0.000 2.144 393 D HA -0.104 4.536 4.640 -0.000 0.000 0.200 393 D C 1.967 178.312 176.300 0.076 0.000 0.978 393 D CA 0.688 54.750 54.000 0.102 0.000 0.833 393 D CB -0.117 40.724 40.800 0.070 0.000 0.961 393 D HN 0.035 nan 8.370 nan 0.000 0.470 394 V N 1.080 121.025 119.914 0.051 0.000 2.287 394 V HA -0.226 3.894 4.120 -0.000 0.000 0.248 394 V C 2.583 178.702 176.094 0.042 0.000 1.053 394 V CA 1.289 63.610 62.300 0.036 0.000 1.027 394 V CB -0.407 31.432 31.823 0.027 0.000 0.646 394 V HN 0.178 nan 8.190 nan 0.000 0.447 395 L N -0.955 120.300 121.223 0.052 0.000 2.056 395 L HA -0.173 4.167 4.340 -0.000 0.000 0.207 395 L C 2.527 179.456 176.870 0.099 0.000 1.078 395 L CA 1.960 56.831 54.840 0.051 0.000 0.749 395 L CB -0.868 41.211 42.059 0.034 0.000 0.901 395 L HN 0.467 nan 8.230 nan 0.000 0.433 396 H N 0.234 119.308 119.070 0.007 0.000 2.321 396 H HA -0.223 4.333 4.556 -0.000 0.000 0.300 396 H C 2.256 177.596 175.328 0.020 0.000 1.087 396 H CA 1.765 57.821 56.048 0.012 0.000 1.319 396 H CB 0.311 30.081 29.762 0.013 0.000 1.379 396 H HN 0.376 nan 8.280 nan 0.000 0.501 397 E N 0.408 120.566 120.200 -0.069 0.000 2.070 397 E HA -0.220 4.130 4.350 -0.000 0.000 0.197 397 E C 2.290 178.868 176.600 -0.037 0.000 1.004 397 E CA 1.170 57.505 56.400 -0.108 0.000 0.805 397 E CB -0.158 29.514 29.700 -0.046 0.000 0.744 397 E HN 0.561 nan 8.360 nan 0.000 0.451 398 A N 1.046 123.872 122.820 0.009 0.000 1.873 398 A HA -0.163 4.157 4.320 -0.000 0.000 0.215 398 A C 2.179 179.794 177.584 0.052 0.000 1.186 398 A CA 1.386 53.443 52.037 0.032 0.000 0.616 398 A CB -0.791 18.224 19.000 0.026 0.000 0.823 398 A HN 0.395 nan 8.150 nan 0.000 0.442 399 L N -0.477 120.776 121.223 0.049 0.000 2.013 399 L HA -0.241 4.099 4.340 -0.000 0.000 0.212 399 L C 2.502 179.437 176.870 0.109 0.000 1.073 399 L CA 2.850 57.735 54.840 0.075 0.000 0.753 399 L CB -0.662 41.454 42.059 0.096 0.000 0.890 399 L HN 0.461 nan 8.230 nan 0.000 0.432 400 Q N -0.459 119.367 119.800 0.043 0.000 2.124 400 Q HA -0.236 4.104 4.340 -0.000 0.000 0.202 400 Q C 1.892 177.912 176.000 0.032 0.000 0.977 400 Q CA 2.085 57.895 55.803 0.012 0.000 0.850 400 Q CB -0.421 28.247 28.738 -0.117 0.000 0.901 400 Q HN 0.710 nan 8.270 nan 0.000 0.429 401 D N -1.496 118.926 120.400 0.037 0.000 2.084 401 D HA -0.205 4.435 4.640 -0.000 0.000 0.196 401 D C 1.691 178.037 176.300 0.076 0.000 0.985 401 D CA 1.278 55.306 54.000 0.046 0.000 0.826 401 D CB -0.379 40.451 40.800 0.050 0.000 0.978 401 D HN 0.413 nan 8.370 nan 0.000 0.456 402 Y N 1.167 121.461 120.300 -0.011 0.000 2.102 402 Y HA -0.244 4.306 4.550 -0.000 0.000 0.280 402 Y C 2.046 177.952 175.900 0.009 0.000 1.178 402 Y CA 2.057 60.134 58.100 -0.038 0.000 1.146 402 Y CB -0.029 38.367 38.460 -0.108 0.000 0.968 402 Y HN -0.015 nan 8.280 nan 0.000 0.504 403 E N 0.118 120.383 120.200 0.107 0.000 2.150 403 E HA -0.144 4.206 4.350 -0.000 0.000 0.193 403 E C 2.339 178.949 176.600 0.016 0.000 0.985 403 E CA 0.997 57.448 56.400 0.084 0.000 0.814 403 E CB -0.565 29.213 29.700 0.130 0.000 0.752 403 E HN 0.617 nan 8.360 nan 0.000 0.466 404 A N 0.924 123.743 122.820 -0.002 0.000 1.929 404 A HA 0.029 4.349 4.320 -0.000 0.000 0.216 404 A C 2.418 179.975 177.584 -0.045 0.000 1.176 404 A CA 1.577 53.607 52.037 -0.011 0.000 0.628 404 A CB -0.731 18.267 19.000 -0.003 0.000 0.816 404 A HN 0.315 nan 8.150 nan 0.000 0.444 405 G N -1.292 107.460 108.800 -0.081 0.000 2.395 405 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.214 405 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.214 405 G C 1.530 176.325 174.900 -0.175 0.000 1.177 405 G CA 0.772 45.812 45.100 -0.100 0.000 0.794 405 G HN 0.445 nan 8.290 nan 0.000 0.532 406 Q N -0.097 119.510 119.800 -0.321 0.000 2.339 406 Q HA 0.072 4.412 4.340 -0.000 0.000 0.205 406 Q C 0.177 175.826 176.000 -0.584 0.000 0.925 406 Q CA 0.606 56.115 55.803 -0.489 0.000 0.898 406 Q CB 0.397 28.619 28.738 -0.860 0.000 1.013 406 Q HN 0.570 nan 8.270 nan 0.000 0.504 407 H N -0.177 118.797 119.070 -0.160 0.000 2.379 407 H HA 0.322 4.878 4.556 -0.000 0.000 0.229 407 H C 0.633 175.933 175.328 -0.047 0.000 1.423 407 H CA -0.097 55.905 56.048 -0.076 0.000 1.375 407 H CB 0.370 30.105 29.762 -0.045 0.000 1.592 407 H HN 0.086 nan 8.280 nan 0.000 0.507 408 M N 0.413 120.018 119.600 0.009 0.000 2.492 408 M HA -0.099 4.381 4.480 -0.000 0.000 0.262 408 M C 2.318 178.633 176.300 0.026 0.000 1.090 408 M CA 0.937 56.244 55.300 0.011 0.000 1.110 408 M CB 0.173 32.765 32.600 -0.014 0.000 1.407 408 M HN 0.362 nan 8.290 nan 0.000 0.470 409 E N 0.477 120.700 120.200 0.038 0.000 2.150 409 E HA -0.180 4.170 4.350 -0.000 0.000 0.193 409 E C -0.090 176.541 176.600 0.051 0.000 0.985 409 E CA 1.379 57.804 56.400 0.042 0.000 0.814 409 E CB -0.303 29.425 29.700 0.047 0.000 0.752 409 E HN 0.281 nan 8.360 nan 0.000 0.466 410 D N 1.288 121.732 120.400 0.074 0.000 2.446 410 D HA 0.201 4.841 4.640 -0.000 0.000 0.251 410 D C -1.991 174.340 176.300 0.051 0.000 1.137 410 D CA -2.616 51.416 54.000 0.054 0.000 0.890 410 D CB 1.653 42.479 40.800 0.044 0.000 1.071 410 D HN -0.149 nan 8.370 nan 0.000 0.528 411 P HA 0.014 nan 4.420 nan 0.000 0.237 411 P C 0.624 177.943 177.300 0.032 0.000 1.178 411 P CA 0.337 63.457 63.100 0.033 0.000 0.766 411 P CB 0.362 32.076 31.700 0.023 0.000 0.876 412 R N -0.585 119.933 120.500 0.030 0.000 2.507 412 R HA 0.233 4.573 4.340 -0.000 0.000 0.298 412 R C 2.079 178.396 176.300 0.028 0.000 0.999 412 R CA -0.248 55.870 56.100 0.030 0.000 1.082 412 R CB -0.068 30.246 30.300 0.024 0.000 1.246 412 R HN 0.061 nan 8.270 nan 0.000 0.553 413 R N 1.013 121.526 120.500 0.023 0.000 2.115 413 R HA -0.065 4.275 4.340 -0.000 0.000 0.230 413 R C 1.888 178.202 176.300 0.023 0.000 1.111 413 R CA 1.457 57.557 56.100 -0.001 0.000 0.976 413 R CB -0.025 30.239 30.300 -0.060 0.000 0.870 413 R HN 0.190 nan 8.270 nan 0.000 0.445 414 A N 0.158 123.009 122.820 0.051 0.000 1.902 414 A HA -0.081 4.239 4.320 -0.000 0.000 0.217 414 A C 2.296 179.929 177.584 0.083 0.000 1.181 414 A CA 1.721 53.807 52.037 0.082 0.000 0.623 414 A CB -1.126 17.935 19.000 0.103 0.000 0.818 414 A HN 0.558 nan 8.150 nan 0.000 0.443 415 G N -0.515 108.327 108.800 0.071 0.000 2.403 415 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.216 415 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.216 415 G C 1.646 176.570 174.900 0.039 0.000 1.154 415 G CA 0.956 46.090 45.100 0.057 0.000 0.784 415 G HN 0.568 nan 8.290 nan 0.000 0.538 416 K N -0.395 120.026 120.400 0.035 0.000 2.063 416 K HA -0.034 4.286 4.320 -0.000 0.000 0.208 416 K C 2.622 179.252 176.600 0.050 0.000 1.048 416 K CA 1.155 57.460 56.287 0.030 0.000 0.928 416 K CB -0.200 32.313 32.500 0.023 0.000 0.713 416 K HN 0.178 nan 8.250 nan 0.000 0.442 417 M N 0.728 120.369 119.600 0.068 0.000 2.086 417 M HA -0.127 4.353 4.480 -0.000 0.000 0.261 417 M C 2.242 178.601 176.300 0.099 0.000 1.067 417 M CA 1.563 56.929 55.300 0.110 0.000 1.116 417 M CB -0.882 31.770 32.600 0.087 0.000 1.348 417 M HN 0.154 nan 8.290 nan 0.000 0.407 418 L N -0.867 120.392 121.223 0.060 0.000 2.127 418 L HA -0.201 4.139 4.340 -0.000 0.000 0.211 418 L C 2.396 179.277 176.870 0.019 0.000 1.089 418 L CA 1.004 55.860 54.840 0.028 0.000 0.757 418 L CB -0.545 41.510 42.059 -0.007 0.000 0.899 418 L HN 0.311 nan 8.230 nan 0.000 0.434 419 M N -0.697 118.914 119.600 0.019 0.000 2.630 419 M HA -0.090 4.390 4.480 -0.000 0.000 0.254 419 M C 2.028 178.320 176.300 -0.012 0.000 1.092 419 M CA 1.368 56.668 55.300 -0.000 0.000 1.087 419 M CB -0.230 32.368 32.600 -0.003 0.000 1.453 419 M HN 0.358 nan 8.290 nan 0.000 0.509 420 T N -2.346 112.210 114.554 0.004 0.000 3.088 420 T HA 0.094 4.444 4.350 -0.000 0.000 0.259 420 T C 1.512 176.210 174.700 -0.003 0.000 1.122 420 T CA 0.308 62.384 62.100 -0.041 0.000 1.095 420 T CB -0.258 68.577 68.868 -0.056 0.000 0.930 420 T HN 0.344 nan 8.240 nan 0.000 0.508 421 L N 0.672 121.911 121.223 0.026 0.000 2.156 421 L HA 0.121 4.460 4.340 -0.000 0.000 0.208 421 L C -0.427 176.444 176.870 0.001 0.000 1.095 421 L CA 0.713 55.569 54.840 0.028 0.000 0.770 421 L CB -1.392 40.681 42.059 0.022 0.000 0.914 421 L HN 0.199 nan 8.230 nan 0.000 0.439 422 P HA -0.214 nan 4.420 nan 0.000 0.216 422 P C 1.752 179.037 177.300 -0.025 0.000 1.150 422 P CA 1.155 64.244 63.100 -0.019 0.000 0.843 422 P CB 0.078 31.765 31.700 -0.022 0.000 0.787 423 L N -1.133 120.068 121.223 -0.037 0.000 2.141 423 L HA -0.072 4.267 4.340 -0.000 0.000 0.209 423 L C 2.046 178.896 176.870 -0.034 0.000 1.094 423 L CA 1.509 56.322 54.840 -0.045 0.000 0.763 423 L CB -1.437 40.577 42.059 -0.075 0.000 0.908 423 L HN -0.123 nan 8.230 nan 0.000 0.437 424 L N -0.502 120.710 121.223 -0.019 0.000 2.056 424 L HA -0.152 4.188 4.340 -0.000 0.000 0.207 424 L C 2.699 179.557 176.870 -0.020 0.000 1.078 424 L CA 1.712 56.550 54.840 -0.003 0.000 0.749 424 L CB -0.675 41.404 42.059 0.033 0.000 0.901 424 L HN 0.273 nan 8.230 nan 0.000 0.433 425 R N -0.194 120.295 120.500 -0.019 0.000 2.070 425 R HA -0.221 4.118 4.340 -0.000 0.000 0.233 425 R C 2.398 178.682 176.300 -0.026 0.000 1.137 425 R CA 2.193 58.278 56.100 -0.025 0.000 0.945 425 R CB -0.819 29.471 30.300 -0.017 0.000 0.845 425 R HN 0.661 nan 8.270 nan 0.000 0.430 426 Q N -0.787 119.000 119.800 -0.022 0.000 2.045 426 Q HA -0.174 4.166 4.340 -0.000 0.000 0.206 426 Q C 1.525 177.513 176.000 -0.020 0.000 0.991 426 Q CA 2.646 58.438 55.803 -0.018 0.000 0.851 426 Q CB -0.259 28.467 28.738 -0.020 0.000 0.911 426 Q HN 0.438 nan 8.270 nan 0.000 0.418 427 T N -0.031 114.508 114.554 -0.026 0.000 2.821 427 T HA -0.135 4.215 4.350 -0.000 0.000 0.267 427 T C 1.905 176.584 174.700 -0.035 0.000 1.046 427 T CA 1.287 63.371 62.100 -0.026 0.000 1.139 427 T CB -0.326 68.526 68.868 -0.027 0.000 0.871 427 T HN 0.340 nan 8.240 nan 0.000 0.454 428 S N 0.554 116.221 115.700 -0.056 0.000 2.368 428 S HA -0.132 4.338 4.470 -0.000 0.000 0.224 428 S C 2.205 176.750 174.600 -0.092 0.000 1.029 428 S CA 1.716 59.852 58.200 -0.106 0.000 0.988 428 S CB -0.764 62.354 63.200 -0.138 0.000 0.838 428 S HN 0.492 nan 8.310 nan 0.000 0.462 429 T N 2.242 116.769 114.554 -0.046 0.000 2.684 429 T HA -0.083 4.267 4.350 -0.000 0.000 0.267 429 T C 1.787 176.504 174.700 0.029 0.000 1.036 429 T CA 1.586 63.682 62.100 -0.006 0.000 1.148 429 T CB -0.278 68.593 68.868 0.004 0.000 0.863 429 T HN 0.499 nan 8.240 nan 0.000 0.436 430 K N 1.003 121.416 120.400 0.023 0.000 2.097 430 K HA 0.095 4.415 4.320 -0.000 0.000 0.205 430 K C 2.666 179.317 176.600 0.085 0.000 1.050 430 K CA 1.062 57.378 56.287 0.048 0.000 0.938 430 K CB -0.227 32.285 32.500 0.019 0.000 0.718 430 K HN 0.276 nan 8.250 nan 0.000 0.442 431 A N 1.060 123.911 122.820 0.051 0.000 1.898 431 A HA -0.098 4.221 4.320 -0.000 0.000 0.216 431 A C 2.337 179.994 177.584 0.121 0.000 1.181 431 A CA 1.243 53.332 52.037 0.086 0.000 0.620 431 A CB -0.520 18.482 19.000 0.004 0.000 0.819 431 A HN 0.064 nan 8.150 nan 0.000 0.442 432 V N -0.244 119.691 119.914 0.035 0.000 2.548 432 V HA -0.212 3.908 4.120 -0.000 0.000 0.249 432 V C 2.674 178.968 176.094 0.334 0.000 1.055 432 V CA 2.139 64.499 62.300 0.100 0.000 1.065 432 V CB -0.581 31.253 31.823 0.019 0.000 0.681 432 V HN 0.648 nan 8.190 nan 0.000 0.462 433 Q N 0.273 120.234 119.800 0.269 0.000 2.046 433 Q HA -0.224 4.116 4.340 -0.000 0.000 0.200 433 Q C 2.165 178.344 176.000 0.299 0.000 0.975 433 Q CA 2.166 58.142 55.803 0.289 0.000 0.836 433 Q CB -0.546 28.307 28.738 0.192 0.000 0.896 433 Q HN 0.790 nan 8.270 nan 0.000 0.428 434 H N -0.688 118.480 119.070 0.163 0.000 2.353 434 H HA -0.132 4.424 4.556 -0.000 0.000 0.300 434 H C 1.620 177.039 175.328 0.151 0.000 1.090 434 H CA 1.886 58.014 56.048 0.133 0.000 1.327 434 H CB -0.687 29.136 29.762 0.103 0.000 1.383 434 H HN 0.370 nan 8.280 nan 0.000 0.508 435 F N -0.196 119.727 119.950 -0.044 0.000 2.087 435 F HA -0.350 4.176 4.527 -0.000 0.000 0.299 435 F C 1.572 177.253 175.800 -0.198 0.000 1.100 435 F CA 1.795 59.698 58.000 -0.162 0.000 1.226 435 F CB -0.463 38.449 39.000 -0.146 0.000 0.983 435 F HN 0.196 nan 8.300 nan 0.000 0.479 436 Y N 0.387 120.721 120.300 0.057 0.000 2.365 436 Y HA -0.038 4.512 4.550 -0.000 0.000 0.293 436 Y C 2.220 178.070 175.900 -0.083 0.000 1.119 436 Y CA 1.401 59.465 58.100 -0.059 0.000 1.203 436 Y CB -1.156 37.374 38.460 0.117 0.000 1.026 436 Y HN 0.155 nan 8.280 nan 0.000 0.549 437 N N 0.442 119.205 118.700 0.105 0.000 2.069 437 N HA -0.182 4.557 4.740 -0.000 0.000 0.191 437 N C 1.613 177.098 175.510 -0.043 0.000 1.031 437 N CA 1.786 54.863 53.050 0.046 0.000 0.852 437 N CB -0.307 38.229 38.487 0.082 0.000 1.018 437 N HN 0.427 nan 8.380 nan 0.000 0.423 438 I N -1.879 118.596 120.570 -0.158 0.000 3.883 438 I HA 0.234 4.404 4.170 -0.000 0.000 0.326 438 I C -0.560 175.429 176.117 -0.212 0.000 1.283 438 I CA 0.016 61.206 61.300 -0.183 0.000 1.161 438 I CB 0.212 38.060 38.000 -0.254 0.000 1.012 438 I HN -0.073 nan 8.210 nan 0.000 0.421 439 K N 1.001 121.238 120.400 -0.272 0.000 3.203 439 K HA -0.102 4.218 4.320 -0.000 0.000 0.270 439 K C 0.391 176.754 176.600 -0.394 0.000 1.132 439 K CA 0.314 56.434 56.287 -0.277 0.000 0.794 439 K CB -2.210 30.213 32.500 -0.127 0.000 1.270 439 K HN 0.425 nan 8.250 nan 0.000 0.491 440 L N 0.817 121.629 121.223 -0.686 0.000 2.478 440 L HA -0.098 4.242 4.340 -0.000 0.000 0.223 440 L C 2.619 179.204 176.870 -0.474 0.000 1.140 440 L CA 0.814 55.332 54.840 -0.536 0.000 0.842 440 L CB -0.334 41.485 42.059 -0.400 0.000 0.953 440 L HN 0.419 nan 8.230 nan 0.000 0.452 441 E N 1.396 121.190 120.200 -0.677 0.000 2.265 441 E HA -0.099 4.251 4.350 -0.000 0.000 0.196 441 E C 1.221 177.761 176.600 -0.099 0.000 0.996 441 E CA 1.010 57.299 56.400 -0.186 0.000 0.832 441 E CB -0.314 29.381 29.700 -0.008 0.000 0.756 441 E HN 0.361 nan 8.360 nan 0.000 0.491 442 G N 1.895 110.618 108.800 -0.129 0.000 2.547 442 G HA2 -0.410 3.550 3.960 -0.000 0.000 0.271 442 G HA3 -0.410 3.550 3.960 -0.000 0.000 0.271 442 G C 0.646 175.520 174.900 -0.043 0.000 1.209 442 G CA 0.604 45.657 45.100 -0.078 0.000 0.959 442 G HN 0.309 nan 8.290 nan 0.000 0.563 443 K N -0.805 119.575 120.400 -0.034 0.000 2.228 443 K HA 0.331 4.651 4.320 -0.000 0.000 0.202 443 K C 1.157 177.750 176.600 -0.012 0.000 1.051 443 K CA 1.005 57.279 56.287 -0.021 0.000 0.960 443 K CB 0.114 32.601 32.500 -0.021 0.000 0.743 443 K HN 0.573 nan 8.250 nan 0.000 0.458 444 V N 2.595 122.498 119.914 -0.018 0.000 2.370 444 V HA 0.304 4.424 4.120 -0.000 0.000 0.283 444 V C -2.607 173.486 176.094 -0.002 0.000 1.023 444 V CA -2.826 59.465 62.300 -0.015 0.000 0.857 444 V CB 1.252 33.053 31.823 -0.036 0.000 0.985 444 V HN 0.006 nan 8.190 nan 0.000 0.443 445 P HA 0.196 nan 4.420 nan 0.000 0.270 445 P C 0.867 178.171 177.300 0.007 0.000 1.223 445 P CA -0.310 62.837 63.100 0.079 0.000 0.785 445 P CB 0.467 32.231 31.700 0.106 0.000 0.923 446 M N 0.458 120.062 119.600 0.008 0.000 2.175 446 M HA -0.143 4.337 4.480 -0.000 0.000 0.264 446 M C 1.987 178.158 176.300 -0.215 0.000 1.063 446 M CA 1.872 56.993 55.300 -0.300 0.000 1.119 446 M CB -1.866 30.557 32.600 -0.296 0.000 1.377 446 M HN 0.587 nan 8.290 nan 0.000 0.415 447 H N 1.278 120.366 119.070 0.030 0.000 2.319 447 H HA -0.142 4.414 4.556 -0.000 0.000 0.297 447 H C 1.946 177.304 175.328 0.051 0.000 1.097 447 H CA 2.099 58.222 56.048 0.125 0.000 1.285 447 H CB 0.256 30.079 29.762 0.101 0.000 1.368 447 H HN 0.100 nan 8.280 nan 0.000 0.495 448 K N 0.343 120.797 120.400 0.089 0.000 2.057 448 K HA -0.106 4.214 4.320 -0.000 0.000 0.207 448 K C 2.523 179.069 176.600 -0.090 0.000 1.049 448 K CA 1.051 57.346 56.287 0.013 0.000 0.931 448 K CB -0.501 32.027 32.500 0.047 0.000 0.714 448 K HN 0.395 nan 8.250 nan 0.000 0.440 449 L N -0.175 120.938 121.223 -0.184 0.000 2.017 449 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 449 L C 2.399 179.137 176.870 -0.219 0.000 1.073 449 L CA 1.192 55.873 54.840 -0.265 0.000 0.745 449 L CB -0.353 41.433 42.059 -0.455 0.000 0.894 449 L HN 0.011 nan 8.230 nan 0.000 0.432 450 F N -0.833 119.051 119.950 -0.111 0.000 2.171 450 F HA -0.233 4.294 4.527 -0.000 0.000 0.300 450 F C 2.212 177.957 175.800 -0.092 0.000 1.090 450 F CA 0.868 58.813 58.000 -0.092 0.000 1.293 450 F CB -0.837 38.114 39.000 -0.081 0.000 1.013 450 F HN 0.002 nan 8.300 nan 0.000 0.486 451 L N 0.504 121.737 121.223 0.016 0.000 2.017 451 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 451 L C 2.375 179.240 176.870 -0.008 0.000 1.073 451 L CA 1.863 56.676 54.840 -0.045 0.000 0.745 451 L CB -1.139 40.836 42.059 -0.139 0.000 0.894 451 L HN 0.229 nan 8.230 nan 0.000 0.432 452 E N -0.736 119.452 120.200 -0.019 0.000 2.070 452 E HA -0.286 4.064 4.350 -0.000 0.000 0.197 452 E C 2.142 178.748 176.600 0.011 0.000 1.004 452 E CA 2.028 58.421 56.400 -0.011 0.000 0.805 452 E CB -0.184 29.498 29.700 -0.029 0.000 0.744 452 E HN 0.554 nan 8.360 nan 0.000 0.451 453 M N 0.031 119.649 119.600 0.030 0.000 2.296 453 M HA -0.112 4.368 4.480 -0.000 0.000 0.265 453 M C 2.185 178.532 176.300 0.078 0.000 1.064 453 M CA 0.854 56.191 55.300 0.060 0.000 1.109 453 M CB 0.036 32.693 32.600 0.095 0.000 1.396 453 M HN 0.128 nan 8.290 nan 0.000 0.430 454 L N -0.793 120.479 121.223 0.082 0.000 2.492 454 L HA -0.073 4.267 4.340 -0.000 0.000 0.223 454 L C 1.958 178.852 176.870 0.040 0.000 1.132 454 L CA 0.449 55.332 54.840 0.072 0.000 0.850 454 L CB -0.072 42.030 42.059 0.071 0.000 0.966 454 L HN 0.181 nan 8.230 nan 0.000 0.454 455 E N -0.015 120.202 120.200 0.027 0.000 2.132 455 E HA 0.174 4.524 4.350 -0.000 0.000 0.193 455 E C 1.133 177.742 176.600 0.015 0.000 0.951 455 E CA 0.517 56.925 56.400 0.014 0.000 0.843 455 E CB 0.193 29.896 29.700 0.006 0.000 0.807 455 E HN 0.342 nan 8.360 nan 0.000 0.467 456 A N 0.000 122.831 122.820 0.018 0.000 2.254 456 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 456 A CA 0.000 52.047 52.037 0.017 0.000 0.836 456 A CB 0.000 19.010 19.000 0.016 0.000 0.831 456 A HN 0.000 nan 8.150 nan 0.000 0.486