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 2iu1_1_A DATA FIRST_RESID 232 DATA SEQUENCE LERTIEERVN ILFDFVKKKK EEGVIDSSDK EIVAEAERLD VKAMGPLVLT DATA SEQUENCE EVLFNEKIRE QIKKYRRHFL RFCHNNKKAQ RYLLHGLECV VAMHQAQLIS DATA SEQUENCE KIPHILKEMY DADLLEEEVI ISWSEKASKK YVSKELAKEI RVKAEPFIKW DATA SEQUENCE LKEAEEESSG GEEEDEDENI EVVYSKLES 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 232 L HA 0.000 nan 4.340 nan 0.000 0.249 232 L C 0.000 176.875 176.870 0.008 0.000 1.165 232 L CA 0.000 54.844 54.840 0.007 0.000 0.813 232 L CB 0.000 42.064 42.059 0.008 0.000 0.961 233 E N 2.778 122.982 120.200 0.008 0.000 2.568 233 E HA 0.021 4.371 4.350 0.001 0.000 0.262 233 E C -0.318 176.288 176.600 0.010 0.000 0.961 233 E CA -0.061 56.344 56.400 0.008 0.000 0.945 233 E CB 0.732 30.437 29.700 0.008 0.000 0.924 233 E HN 0.321 nan 8.360 nan 0.000 0.467 234 R N 2.036 122.542 120.500 0.010 0.000 2.641 234 R HA 0.066 4.406 4.340 0.001 0.000 0.269 234 R C 0.455 176.766 176.300 0.018 0.000 1.074 234 R CA 0.171 56.280 56.100 0.014 0.000 1.133 234 R CB 0.429 30.737 30.300 0.014 0.000 1.029 234 R HN 0.629 nan 8.270 nan 0.000 0.488 235 T N -1.519 113.050 114.554 0.026 0.000 2.788 235 T HA 0.157 4.508 4.350 0.001 0.000 0.287 235 T C 1.756 176.477 174.700 0.035 0.000 1.007 235 T CA -0.667 61.453 62.100 0.033 0.000 1.005 235 T CB 0.595 69.489 68.868 0.045 0.000 1.012 235 T HN 0.486 nan 8.240 nan 0.000 0.530 236 I N 0.475 121.067 120.570 0.038 0.000 2.151 236 I HA -0.200 3.970 4.170 0.001 0.000 0.243 236 I C 2.920 179.065 176.117 0.048 0.000 1.080 236 I CA 2.051 63.371 61.300 0.033 0.000 1.339 236 I CB -0.436 37.586 38.000 0.035 0.000 1.039 236 I HN 0.916 nan 8.210 nan 0.000 0.409 237 E N 0.992 121.238 120.200 0.076 0.000 2.058 237 E HA -0.286 4.064 4.350 0.001 0.000 0.194 237 E C 2.049 178.703 176.600 0.091 0.000 0.997 237 E CA 1.687 58.150 56.400 0.105 0.000 0.801 237 E CB -0.026 29.760 29.700 0.143 0.000 0.746 237 E HN 0.503 nan 8.360 nan 0.000 0.450 238 E N -0.120 120.120 120.200 0.067 0.000 2.085 238 E HA -0.210 4.140 4.350 0.001 0.000 0.194 238 E C 2.326 178.957 176.600 0.052 0.000 0.994 238 E CA 1.091 57.525 56.400 0.055 0.000 0.801 238 E CB -0.035 29.688 29.700 0.038 0.000 0.743 238 E HN 0.187 nan 8.360 nan 0.000 0.453 239 R N 0.170 120.691 120.500 0.035 0.000 2.073 239 R HA -0.071 4.269 4.340 0.001 0.000 0.229 239 R C 2.428 178.733 176.300 0.009 0.000 1.120 239 R CA 0.839 56.946 56.100 0.012 0.000 0.967 239 R CB -0.184 30.112 30.300 -0.008 0.000 0.862 239 R HN 0.017 nan 8.270 nan 0.000 0.436 240 V N 1.581 121.508 119.914 0.022 0.000 2.407 240 V HA -0.258 3.863 4.120 0.001 0.000 0.248 240 V C 1.922 178.116 176.094 0.168 0.000 1.055 240 V CA 1.985 64.293 62.300 0.014 0.000 1.049 240 V CB -0.696 31.148 31.823 0.037 0.000 0.662 240 V HN 0.383 nan 8.190 nan 0.000 0.455 241 N N 0.499 119.329 118.700 0.216 0.000 2.104 241 N HA -0.169 4.572 4.740 0.001 0.000 0.190 241 N C 1.593 177.228 175.510 0.208 0.000 1.024 241 N CA 1.762 54.966 53.050 0.257 0.000 0.853 241 N CB -0.279 38.288 38.487 0.134 0.000 1.008 241 N HN 0.505 nan 8.380 nan 0.000 0.424 242 I N -0.421 120.222 120.570 0.121 0.000 2.315 242 I HA -0.198 3.973 4.170 0.001 0.000 0.248 242 I C 2.024 178.207 176.117 0.110 0.000 1.117 242 I CA 0.473 61.832 61.300 0.099 0.000 1.404 242 I CB -0.206 37.825 38.000 0.051 0.000 1.071 242 I HN 0.227 nan 8.210 nan 0.000 0.419 243 L N 0.294 121.542 121.223 0.041 0.000 2.056 243 L HA -0.176 4.164 4.340 0.001 0.000 0.207 243 L C 2.239 179.131 176.870 0.038 0.000 1.078 243 L CA 1.837 56.666 54.840 -0.018 0.000 0.749 243 L CB -0.668 41.290 42.059 -0.169 0.000 0.901 243 L HN 0.003 nan 8.230 nan 0.000 0.433 244 F N 0.464 120.428 119.950 0.023 0.000 2.087 244 F HA -0.303 4.225 4.527 0.001 0.000 0.299 244 F C 2.451 178.278 175.800 0.046 0.000 1.100 244 F CA 2.193 60.205 58.000 0.020 0.000 1.226 244 F CB -0.860 38.146 39.000 0.009 0.000 0.983 244 F HN 0.310 nan 8.300 nan 0.000 0.479 245 D N -0.902 119.660 120.400 0.270 0.000 2.117 245 D HA -0.261 4.380 4.640 0.001 0.000 0.197 245 D C 2.177 178.571 176.300 0.157 0.000 0.987 245 D CA 1.129 55.232 54.000 0.172 0.000 0.829 245 D CB -0.375 40.508 40.800 0.139 0.000 0.961 245 D HN 0.212 nan 8.370 nan 0.000 0.460 246 F N 0.208 120.179 119.950 0.034 0.000 2.102 246 F HA -0.160 4.368 4.527 0.001 0.000 0.298 246 F C 2.067 177.868 175.800 0.002 0.000 1.105 246 F CA 1.231 59.238 58.000 0.011 0.000 1.239 246 F CB -0.263 38.736 39.000 -0.002 0.000 0.991 246 F HN -0.095 nan 8.300 nan 0.000 0.474 247 V N 0.357 120.389 119.914 0.197 0.000 2.379 247 V HA -0.264 3.856 4.120 0.001 0.000 0.245 247 V C 2.327 178.411 176.094 -0.016 0.000 1.044 247 V CA 2.101 64.442 62.300 0.068 0.000 1.036 247 V CB -0.727 31.119 31.823 0.038 0.000 0.664 247 V HN 0.268 nan 8.190 nan 0.000 0.453 248 K N 0.669 121.089 120.400 0.034 0.000 2.063 248 K HA -0.216 4.105 4.320 0.001 0.000 0.208 248 K C 2.129 178.710 176.600 -0.031 0.000 1.048 248 K CA 1.719 58.018 56.287 0.020 0.000 0.928 248 K CB -0.186 32.350 32.500 0.061 0.000 0.713 248 K HN 0.376 nan 8.250 nan 0.000 0.442 249 K N 0.069 120.430 120.400 -0.066 0.000 2.057 249 K HA -0.078 4.242 4.320 0.001 0.000 0.206 249 K C 2.013 178.525 176.600 -0.148 0.000 1.050 249 K CA 1.080 57.304 56.287 -0.105 0.000 0.935 249 K CB 0.013 32.436 32.500 -0.128 0.000 0.715 249 K HN 0.013 nan 8.250 nan 0.000 0.439 250 K N 1.359 121.625 120.400 -0.224 0.000 2.074 250 K HA -0.194 4.126 4.320 0.001 0.000 0.209 250 K C 1.979 178.527 176.600 -0.085 0.000 1.048 250 K CA 1.365 57.540 56.287 -0.186 0.000 0.926 250 K CB -0.205 32.173 32.500 -0.202 0.000 0.713 250 K HN 0.160 nan 8.250 nan 0.000 0.444 251 K N 1.400 121.760 120.400 -0.067 0.000 2.026 251 K HA -0.152 4.168 4.320 0.001 0.000 0.208 251 K C 1.890 178.479 176.600 -0.020 0.000 1.048 251 K CA 1.538 57.804 56.287 -0.035 0.000 0.929 251 K CB 0.042 32.518 32.500 -0.039 0.000 0.713 251 K HN 0.142 nan 8.250 nan 0.000 0.439 252 E N 0.288 120.471 120.200 -0.027 0.000 2.153 252 E HA -0.179 4.172 4.350 0.001 0.000 0.194 252 E C 1.634 178.222 176.600 -0.019 0.000 0.988 252 E CA 1.229 57.619 56.400 -0.017 0.000 0.811 252 E CB 0.117 29.805 29.700 -0.019 0.000 0.746 252 E HN 0.399 nan 8.360 nan 0.000 0.466 253 E N -0.894 119.285 120.200 -0.034 0.000 2.435 253 E HA 0.008 4.359 4.350 0.001 0.000 0.195 253 E C 0.910 177.500 176.600 -0.016 0.000 1.029 253 E CA 0.363 56.744 56.400 -0.031 0.000 0.865 253 E CB 0.459 30.126 29.700 -0.054 0.000 0.833 253 E HN 0.359 nan 8.360 nan 0.000 0.510 254 G N 0.897 109.693 108.800 -0.007 0.000 2.141 254 G HA2 -0.270 3.691 3.960 0.001 0.000 0.231 254 G HA3 -0.270 3.691 3.960 0.001 0.000 0.231 254 G C 0.762 175.674 174.900 0.020 0.000 0.984 254 G CA 0.347 45.454 45.100 0.011 0.000 0.660 254 G HN 0.384 nan 8.290 nan 0.000 0.525 255 V N -1.966 117.956 119.914 0.012 0.000 3.276 255 V HA 0.582 4.703 4.120 0.001 0.000 0.319 255 V C 1.908 178.036 176.094 0.056 0.000 1.427 255 V CA 0.771 63.085 62.300 0.024 0.000 1.102 255 V CB 0.015 31.836 31.823 -0.002 0.000 1.020 255 V HN 0.359 nan 8.190 nan 0.000 0.456 256 I N 1.122 121.734 120.570 0.070 0.000 2.286 256 I HA -0.141 4.030 4.170 0.001 0.000 0.248 256 I C 2.060 178.351 176.117 0.291 0.000 1.115 256 I CA 1.918 63.287 61.300 0.115 0.000 1.392 256 I CB 0.106 38.126 38.000 0.033 0.000 1.065 256 I HN 0.282 nan 8.210 nan 0.000 0.418 257 D N 0.211 120.777 120.400 0.277 0.000 2.221 257 D HA -0.140 4.500 4.640 0.001 0.000 0.204 257 D C 2.057 178.538 176.300 0.302 0.000 0.982 257 D CA 1.586 55.799 54.000 0.355 0.000 0.857 257 D CB -0.118 40.796 40.800 0.191 0.000 0.934 257 D HN 0.480 nan 8.370 nan 0.000 0.475 258 S N -1.495 114.306 115.700 0.168 0.000 2.568 258 S HA 0.201 4.671 4.470 0.001 0.000 0.232 258 S C 1.049 175.669 174.600 0.032 0.000 0.975 258 S CA -0.500 57.745 58.200 0.075 0.000 0.949 258 S CB 0.539 63.766 63.200 0.046 0.000 0.829 258 S HN -0.129 nan 8.310 nan 0.000 0.479 259 S N 2.633 118.371 115.700 0.064 0.000 2.574 259 S HA 0.096 4.566 4.470 0.001 0.000 0.242 259 S C 1.095 175.683 174.600 -0.020 0.000 0.982 259 S CA -0.180 58.041 58.200 0.035 0.000 0.977 259 S CB 0.102 63.337 63.200 0.057 0.000 0.814 259 S HN 0.730 nan 8.310 nan 0.000 0.464 260 D N 2.389 122.652 120.400 -0.228 0.000 2.144 260 D HA -0.160 4.481 4.640 0.001 0.000 0.199 260 D C 1.404 177.587 176.300 -0.194 0.000 0.984 260 D CA 0.992 54.771 54.000 -0.369 0.000 0.834 260 D CB -0.095 40.236 40.800 -0.783 0.000 0.955 260 D HN 0.318 nan 8.370 nan 0.000 0.465 261 K N 0.338 120.647 120.400 -0.153 0.000 2.103 261 K HA -0.078 4.243 4.320 0.001 0.000 0.204 261 K C 2.163 178.722 176.600 -0.069 0.000 1.052 261 K CA 0.904 57.115 56.287 -0.127 0.000 0.945 261 K CB 0.025 32.468 32.500 -0.096 0.000 0.722 261 K HN 0.054 nan 8.250 nan 0.000 0.443 262 E N 1.122 121.326 120.200 0.007 0.000 2.110 262 E HA -0.117 4.233 4.350 0.001 0.000 0.193 262 E C 1.843 178.530 176.600 0.144 0.000 0.988 262 E CA 0.925 57.389 56.400 0.107 0.000 0.804 262 E CB -0.118 29.700 29.700 0.196 0.000 0.745 262 E HN 0.242 nan 8.360 nan 0.000 0.458 263 I N -0.177 120.503 120.570 0.183 0.000 2.252 263 I HA -0.243 3.927 4.170 0.001 0.000 0.245 263 I C 2.056 178.210 176.117 0.063 0.000 1.102 263 I CA 0.652 62.073 61.300 0.202 0.000 1.385 263 I CB -0.179 37.967 38.000 0.244 0.000 1.064 263 I HN 0.010 nan 8.210 nan 0.000 0.414 264 V N 1.082 120.938 119.914 -0.097 0.000 2.295 264 V HA -0.319 3.801 4.120 0.001 0.000 0.246 264 V C 2.725 178.723 176.094 -0.160 0.000 1.049 264 V CA 2.094 64.209 62.300 -0.308 0.000 1.024 264 V CB -0.992 30.492 31.823 -0.565 0.000 0.648 264 V HN 0.507 nan 8.190 nan 0.000 0.447 265 A N -0.181 122.554 122.820 -0.141 0.000 1.933 265 A HA -0.268 4.053 4.320 0.001 0.000 0.218 265 A C 2.189 179.669 177.584 -0.173 0.000 1.175 265 A CA 2.134 54.094 52.037 -0.128 0.000 0.628 265 A CB -0.468 18.476 19.000 -0.094 0.000 0.814 265 A HN 0.596 nan 8.150 nan 0.000 0.444 266 E N 0.127 120.153 120.200 -0.290 0.000 2.072 266 E HA 0.019 4.369 4.350 0.001 0.000 0.190 266 E C 1.986 178.413 176.600 -0.288 0.000 0.982 266 E CA 1.393 57.506 56.400 -0.477 0.000 0.803 266 E CB -0.429 28.533 29.700 -1.230 0.000 0.755 266 E HN 0.447 nan 8.360 nan 0.000 0.453 267 A N 0.725 123.449 122.820 -0.160 0.000 1.902 267 A HA -0.221 4.099 4.320 0.001 0.000 0.217 267 A C 2.047 179.607 177.584 -0.040 0.000 1.181 267 A CA 1.783 53.788 52.037 -0.053 0.000 0.623 267 A CB -0.604 18.488 19.000 0.153 0.000 0.818 267 A HN 0.368 nan 8.150 nan 0.000 0.443 268 E N -0.890 119.285 120.200 -0.042 0.000 2.072 268 E HA -0.192 4.158 4.350 0.001 0.000 0.191 268 E C 2.294 178.860 176.600 -0.057 0.000 0.985 268 E CA 1.093 57.469 56.400 -0.041 0.000 0.801 268 E CB -0.174 29.493 29.700 -0.054 0.000 0.750 268 E HN 0.612 nan 8.360 nan 0.000 0.452 269 R N 0.876 121.324 120.500 -0.086 0.000 2.096 269 R HA -0.105 4.236 4.340 0.001 0.000 0.235 269 R C 1.919 178.178 176.300 -0.068 0.000 1.127 269 R CA 0.989 57.042 56.100 -0.079 0.000 0.968 269 R CB -0.066 30.170 30.300 -0.106 0.000 0.861 269 R HN 0.171 nan 8.270 nan 0.000 0.440 270 L N 0.645 121.818 121.223 -0.083 0.000 2.599 270 L HA 0.026 4.367 4.340 0.001 0.000 0.230 270 L C 0.157 177.000 176.870 -0.046 0.000 1.141 270 L CA 0.185 54.985 54.840 -0.066 0.000 0.877 270 L CB -0.128 41.879 42.059 -0.087 0.000 1.009 270 L HN 0.259 nan 8.230 nan 0.000 0.447 271 D N 0.610 120.986 120.400 -0.039 0.000 2.689 271 D HA -0.160 4.481 4.640 0.001 0.000 0.237 271 D C 0.208 176.492 176.300 -0.027 0.000 1.148 271 D CA 0.970 54.957 54.000 -0.022 0.000 0.656 271 D CB -0.656 40.137 40.800 -0.013 0.000 1.050 271 D HN 0.212 nan 8.370 nan 0.000 0.426 272 V N -2.047 117.839 119.914 -0.046 0.000 2.841 272 V HA 0.334 4.455 4.120 0.001 0.000 0.363 272 V C 1.659 177.705 176.094 -0.079 0.000 1.330 272 V CA 0.059 62.310 62.300 -0.081 0.000 1.207 272 V CB 0.728 32.477 31.823 -0.124 0.000 1.318 272 V HN 0.165 nan 8.190 nan 0.000 0.603 273 K N 1.774 122.178 120.400 0.006 0.000 2.074 273 K HA -0.131 4.189 4.320 0.001 0.000 0.209 273 K C 2.022 178.673 176.600 0.085 0.000 1.048 273 K CA 2.213 58.571 56.287 0.120 0.000 0.926 273 K CB -0.200 32.378 32.500 0.130 0.000 0.713 273 K HN 0.700 nan 8.250 nan 0.000 0.444 274 A N 0.155 122.993 122.820 0.030 0.000 2.067 274 A HA -0.103 4.218 4.320 0.001 0.000 0.219 274 A C 1.733 179.229 177.584 -0.147 0.000 1.158 274 A CA 1.251 53.327 52.037 0.065 0.000 0.661 274 A CB -0.289 18.823 19.000 0.186 0.000 0.801 274 A HN 0.311 nan 8.150 nan 0.000 0.452 275 M N -0.354 118.991 119.600 -0.424 0.000 2.595 275 M HA 0.152 4.632 4.480 0.001 0.000 0.248 275 M C 2.007 177.933 176.300 -0.623 0.000 1.119 275 M CA 0.690 55.558 55.300 -0.721 0.000 1.079 275 M CB -0.569 31.618 32.600 -0.689 0.000 1.472 275 M HN 0.355 nan 8.290 nan 0.000 0.501 276 G N 1.824 110.159 108.800 -0.775 0.000 2.574 276 G HA2 -0.230 3.730 3.960 0.001 0.000 0.220 276 G HA3 -0.230 3.730 3.960 0.001 0.000 0.220 276 G C -0.855 173.405 174.900 -1.067 0.000 1.173 276 G CA 0.902 45.170 45.100 -1.385 0.000 0.772 276 G HN 0.338 nan 8.290 nan 0.000 0.585 277 P HA -0.059 nan 4.420 nan 0.000 0.218 277 P C 1.982 179.197 177.300 -0.141 0.000 1.148 277 P CA 0.582 63.524 63.100 -0.263 0.000 0.822 277 P CB -0.087 31.646 31.700 0.055 0.000 0.784 278 L N -0.721 120.393 121.223 -0.183 0.000 2.056 278 L HA -0.115 4.225 4.340 0.001 0.000 0.207 278 L C 2.084 178.840 176.870 -0.190 0.000 1.078 278 L CA 1.813 56.594 54.840 -0.098 0.000 0.749 278 L CB -1.104 40.926 42.059 -0.050 0.000 0.901 278 L HN -0.192 nan 8.230 nan 0.000 0.433 279 V N -0.242 119.391 119.914 -0.469 0.000 2.295 279 V HA -0.305 3.816 4.120 0.001 0.000 0.246 279 V C 2.586 178.473 176.094 -0.345 0.000 1.049 279 V CA 2.054 63.971 62.300 -0.638 0.000 1.024 279 V CB -0.615 30.689 31.823 -0.864 0.000 0.648 279 V HN 0.441 nan 8.190 nan 0.000 0.447 280 L N 0.602 121.573 121.223 -0.419 0.000 2.042 280 L HA -0.217 4.123 4.340 0.001 0.000 0.210 280 L C 2.860 179.521 176.870 -0.349 0.000 1.076 280 L CA 2.240 56.793 54.840 -0.477 0.000 0.749 280 L CB -1.213 40.275 42.059 -0.951 0.000 0.893 280 L HN 0.620 nan 8.230 nan 0.000 0.432 281 T N -2.927 111.509 114.554 -0.196 0.000 2.746 281 T HA -0.260 4.091 4.350 0.001 0.000 0.267 281 T C 1.669 176.349 174.700 -0.033 0.000 1.039 281 T CA 1.466 63.431 62.100 -0.224 0.000 1.142 281 T CB -0.296 68.594 68.868 0.036 0.000 0.866 281 T HN 0.318 nan 8.240 nan 0.000 0.444 282 E N 0.747 120.981 120.200 0.056 0.000 2.106 282 E HA -0.065 4.286 4.350 0.001 0.000 0.192 282 E C 2.030 178.698 176.600 0.113 0.000 0.984 282 E CA 0.992 57.490 56.400 0.163 0.000 0.806 282 E CB -0.339 29.581 29.700 0.365 0.000 0.750 282 E HN 0.432 nan 8.360 nan 0.000 0.458 283 V N 0.228 120.163 119.914 0.034 0.000 2.535 283 V HA -0.090 4.031 4.120 0.001 0.000 0.246 283 V C 2.091 178.153 176.094 -0.053 0.000 1.045 283 V CA 1.249 63.547 62.300 -0.003 0.000 1.058 283 V CB -0.167 31.631 31.823 -0.042 0.000 0.689 283 V HN 0.317 nan 8.190 nan 0.000 0.461 284 L N -2.156 118.982 121.223 -0.142 0.000 2.470 284 L HA 0.265 4.606 4.340 0.001 0.000 0.219 284 L C 0.342 177.333 176.870 0.202 0.000 1.071 284 L CA 0.175 54.919 54.840 -0.160 0.000 0.850 284 L CB 0.135 41.872 42.059 -0.537 0.000 1.040 284 L HN 0.186 nan 8.230 nan 0.000 0.475 285 F N 1.652 121.640 119.950 0.063 0.000 2.404 285 F HA 0.327 4.854 4.527 0.001 0.000 0.339 285 F C 0.417 176.254 175.800 0.062 0.000 1.105 285 F CA -1.627 56.412 58.000 0.065 0.000 1.087 285 F CB 0.965 40.003 39.000 0.063 0.000 1.143 285 F HN 0.101 nan 8.300 nan 0.000 0.491 286 N N 0.644 119.437 118.700 0.154 0.000 3.614 286 N HA 0.113 4.853 4.740 0.001 0.000 0.341 286 N C 0.630 175.896 175.510 -0.407 0.000 1.567 286 N CA -0.432 52.571 53.050 -0.078 0.000 0.641 286 N CB -0.044 38.411 38.487 -0.053 0.000 2.734 286 N HN 0.300 nan 8.380 nan 0.000 0.604 287 E N 0.481 120.230 120.200 -0.751 0.000 2.338 287 E HA -0.133 4.217 4.350 0.001 0.000 0.197 287 E C -0.042 176.414 176.600 -0.240 0.000 1.007 287 E CA 1.067 57.164 56.400 -0.505 0.000 0.849 287 E CB -0.307 29.151 29.700 -0.403 0.000 0.774 287 E HN 0.627 nan 8.360 nan 0.000 0.506 288 K N 1.013 121.303 120.400 -0.184 0.000 2.596 288 K HA 0.227 4.548 4.320 0.001 0.000 0.211 288 K C 1.665 178.167 176.600 -0.164 0.000 1.046 288 K CA -0.150 56.061 56.287 -0.127 0.000 1.202 288 K CB -0.107 32.354 32.500 -0.066 0.000 0.925 288 K HN 0.136 nan 8.250 nan 0.000 0.486 289 I N 0.972 121.390 120.570 -0.252 0.000 2.248 289 I HA -0.385 3.786 4.170 0.001 0.000 0.248 289 I C 1.886 177.710 176.117 -0.487 0.000 1.107 289 I CA 1.564 62.562 61.300 -0.504 0.000 1.373 289 I CB 0.134 37.798 38.000 -0.560 0.000 1.055 289 I HN 0.258 nan 8.210 nan 0.000 0.418 290 R N 0.569 120.890 120.500 -0.297 0.000 2.075 290 R HA -0.169 4.171 4.340 0.001 0.000 0.232 290 R C 2.090 178.281 176.300 -0.181 0.000 1.126 290 R CA 1.864 57.821 56.100 -0.237 0.000 0.963 290 R CB -0.391 29.807 30.300 -0.170 0.000 0.858 290 R HN 0.525 nan 8.270 nan 0.000 0.435 291 E N 0.748 120.865 120.200 -0.138 0.000 2.153 291 E HA -0.226 4.125 4.350 0.001 0.000 0.194 291 E C 2.026 178.586 176.600 -0.066 0.000 0.988 291 E CA 1.122 57.467 56.400 -0.092 0.000 0.811 291 E CB -0.000 29.660 29.700 -0.066 0.000 0.746 291 E HN 0.400 nan 8.360 nan 0.000 0.466 292 Q N 0.248 120.015 119.800 -0.054 0.000 2.187 292 Q HA -0.032 4.309 4.340 0.001 0.000 0.199 292 Q C 2.123 178.276 176.000 0.255 0.000 0.957 292 Q CA 0.640 56.546 55.803 0.172 0.000 0.857 292 Q CB 0.082 29.022 28.738 0.336 0.000 0.929 292 Q HN 0.302 nan 8.270 nan 0.000 0.453 293 I N 0.838 121.371 120.570 -0.061 0.000 2.208 293 I HA -0.333 3.838 4.170 0.001 0.000 0.245 293 I C 1.941 178.093 176.117 0.058 0.000 1.097 293 I CA 1.375 62.669 61.300 -0.010 0.000 1.363 293 I CB -0.119 37.758 38.000 -0.205 0.000 1.051 293 I HN 0.138 nan 8.210 nan 0.000 0.413 294 K N 0.660 121.053 120.400 -0.011 0.000 2.001 294 K HA -0.225 4.095 4.320 0.001 0.000 0.208 294 K C 2.166 178.754 176.600 -0.019 0.000 1.048 294 K CA 1.379 57.657 56.287 -0.015 0.000 0.932 294 K CB -0.244 32.228 32.500 -0.046 0.000 0.715 294 K HN 0.164 nan 8.250 nan 0.000 0.437 295 K N 0.300 120.641 120.400 -0.099 0.000 2.103 295 K HA -0.162 4.158 4.320 0.001 0.000 0.207 295 K C 0.812 177.211 176.600 -0.335 0.000 1.048 295 K CA 1.478 57.581 56.287 -0.306 0.000 0.930 295 K CB 0.052 32.213 32.500 -0.565 0.000 0.716 295 K HN 0.147 nan 8.250 nan 0.000 0.444 296 Y N 0.081 120.479 120.300 0.164 0.000 2.636 296 Y HA 0.258 4.808 4.550 0.001 0.000 0.260 296 Y C 1.587 177.734 175.900 0.411 0.000 1.177 296 Y CA -0.504 57.709 58.100 0.189 0.000 1.209 296 Y CB 0.210 38.758 38.460 0.148 0.000 1.166 296 Y HN 0.031 nan 8.280 nan 0.000 0.531 297 R N 0.988 121.715 120.500 0.379 0.000 2.096 297 R HA -0.246 4.095 4.340 0.001 0.000 0.240 297 R C 2.327 178.838 176.300 0.352 0.000 1.139 297 R CA 2.018 58.315 56.100 0.328 0.000 0.952 297 R CB -0.068 30.332 30.300 0.165 0.000 0.854 297 R HN 0.319 nan 8.270 nan 0.000 0.436 298 R N -0.813 119.870 120.500 0.306 0.000 2.081 298 R HA -0.176 4.165 4.340 0.001 0.000 0.235 298 R C 2.074 178.496 176.300 0.204 0.000 1.131 298 R CA 2.088 58.309 56.100 0.202 0.000 0.960 298 R CB -0.254 30.121 30.300 0.125 0.000 0.856 298 R HN 0.426 nan 8.270 nan 0.000 0.436 299 H N -0.994 118.177 119.070 0.168 0.000 2.352 299 H HA -0.124 4.433 4.556 0.001 0.000 0.299 299 H C 1.640 176.998 175.328 0.050 0.000 1.097 299 H CA 2.113 58.197 56.048 0.059 0.000 1.311 299 H CB -0.311 29.440 29.762 -0.018 0.000 1.377 299 H HN 0.199 nan 8.280 nan 0.000 0.504 300 F N -0.769 119.376 119.950 0.324 0.000 2.234 300 F HA -0.040 4.487 4.527 0.001 0.000 0.296 300 F C 2.241 178.181 175.800 0.233 0.000 1.089 300 F CA 0.311 58.474 58.000 0.270 0.000 1.343 300 F CB -0.332 38.786 39.000 0.197 0.000 1.040 300 F HN 0.089 nan 8.300 nan 0.000 0.498 301 L N 0.487 121.914 121.223 0.341 0.000 2.083 301 L HA -0.135 4.205 4.340 0.001 0.000 0.209 301 L C 2.324 179.285 176.870 0.151 0.000 1.083 301 L CA 1.661 56.632 54.840 0.217 0.000 0.752 301 L CB -0.546 41.594 42.059 0.134 0.000 0.899 301 L HN -0.015 nan 8.230 nan 0.000 0.433 302 R N -1.822 118.713 120.500 0.058 0.000 2.120 302 R HA -0.150 4.191 4.340 0.001 0.000 0.234 302 R C 2.106 178.326 176.300 -0.133 0.000 1.123 302 R CA 1.617 57.657 56.100 -0.101 0.000 0.975 302 R CB -0.347 29.791 30.300 -0.270 0.000 0.866 302 R HN 0.319 nan 8.270 nan 0.000 0.446 303 F N -0.798 119.181 119.950 0.048 0.000 2.219 303 F HA -0.099 4.429 4.527 0.001 0.000 0.294 303 F C 2.407 178.260 175.800 0.087 0.000 1.086 303 F CA 0.711 58.737 58.000 0.044 0.000 1.330 303 F CB -0.349 38.658 39.000 0.011 0.000 1.047 303 F HN -0.026 nan 8.300 nan 0.000 0.495 304 C N -1.634 117.859 119.300 0.322 0.000 2.464 304 C HA -0.049 4.412 4.460 0.001 0.000 0.278 304 C C 1.086 176.185 174.990 0.182 0.000 1.375 304 C CA -0.070 59.089 59.018 0.234 0.000 1.761 304 C CB -1.721 26.155 27.740 0.228 0.000 1.944 304 C HN 0.283 nan 8.230 nan 0.000 0.509 305 H N 2.403 121.529 119.070 0.094 0.000 3.107 305 H HA 0.060 4.617 4.556 0.001 0.000 0.301 305 H C 0.715 176.072 175.328 0.049 0.000 0.981 305 H CA 0.834 56.915 56.048 0.056 0.000 1.443 305 H CB -0.232 29.550 29.762 0.033 0.000 1.479 305 H HN 0.267 nan 8.280 nan 0.000 0.564 306 N N 2.752 121.195 118.700 -0.429 0.000 2.708 306 N HA -0.274 4.466 4.740 0.001 0.000 0.249 306 N C -1.105 174.344 175.510 -0.102 0.000 1.097 306 N CA 1.154 54.014 53.050 -0.316 0.000 0.710 306 N CB -1.177 37.047 38.487 -0.438 0.000 1.032 306 N HN 0.703 nan 8.380 nan 0.000 0.551 307 N N 0.274 118.960 118.700 -0.022 0.000 2.690 307 N HA 0.198 4.938 4.740 0.001 0.000 0.255 307 N C 0.624 176.165 175.510 0.053 0.000 1.195 307 N CA -0.378 52.695 53.050 0.037 0.000 0.790 307 N CB 0.656 39.196 38.487 0.089 0.000 1.216 307 N HN 0.086 nan 8.380 nan 0.000 0.528 308 K N 1.014 121.435 120.400 0.035 0.000 2.211 308 K HA -0.088 4.232 4.320 0.001 0.000 0.203 308 K C 1.532 178.153 176.600 0.036 0.000 1.050 308 K CA 0.817 57.123 56.287 0.033 0.000 0.945 308 K CB 0.453 32.968 32.500 0.025 0.000 0.732 308 K HN 0.371 nan 8.250 nan 0.000 0.451 309 K N 1.026 121.462 120.400 0.061 0.000 2.026 309 K HA -0.124 4.196 4.320 0.001 0.000 0.208 309 K C 2.124 178.810 176.600 0.144 0.000 1.048 309 K CA 1.248 57.586 56.287 0.085 0.000 0.929 309 K CB -0.080 32.498 32.500 0.130 0.000 0.713 309 K HN 0.110 nan 8.250 nan 0.000 0.439 310 A N 1.078 123.998 122.820 0.168 0.000 1.933 310 A HA -0.207 4.113 4.320 0.001 0.000 0.218 310 A C 1.978 179.641 177.584 0.132 0.000 1.175 310 A CA 1.444 53.597 52.037 0.194 0.000 0.628 310 A CB -0.482 18.638 19.000 0.200 0.000 0.814 310 A HN 0.465 nan 8.150 nan 0.000 0.444 311 Q N -0.647 119.199 119.800 0.077 0.000 2.124 311 Q HA -0.158 4.182 4.340 0.001 0.000 0.202 311 Q C 2.306 178.249 176.000 -0.096 0.000 0.977 311 Q CA 1.445 57.256 55.803 0.014 0.000 0.850 311 Q CB -0.182 28.565 28.738 0.016 0.000 0.901 311 Q HN 0.620 nan 8.270 nan 0.000 0.429 312 R N -0.511 119.911 120.500 -0.129 0.000 2.092 312 R HA -0.134 4.206 4.340 0.001 0.000 0.231 312 R C 1.880 177.907 176.300 -0.456 0.000 1.119 312 R CA 1.220 57.131 56.100 -0.314 0.000 0.970 312 R CB -0.226 29.910 30.300 -0.273 0.000 0.864 312 R HN 0.306 nan 8.270 nan 0.000 0.440 313 Y N 0.753 120.980 120.300 -0.122 0.000 2.242 313 Y HA -0.175 4.376 4.550 0.001 0.000 0.291 313 Y C 2.163 177.980 175.900 -0.139 0.000 1.137 313 Y CA 0.787 58.838 58.100 -0.082 0.000 1.181 313 Y CB -0.398 38.039 38.460 -0.038 0.000 0.989 313 Y HN 0.012 nan 8.280 nan 0.000 0.527 314 L N -0.071 121.162 121.223 0.016 0.000 2.012 314 L HA -0.224 4.117 4.340 0.001 0.000 0.210 314 L C 2.005 178.779 176.870 -0.160 0.000 1.073 314 L CA 1.739 56.568 54.840 -0.019 0.000 0.748 314 L CB -0.994 41.067 42.059 0.002 0.000 0.891 314 L HN 0.219 nan 8.230 nan 0.000 0.431 315 L N -1.248 119.761 121.223 -0.357 0.000 2.046 315 L HA -0.243 4.097 4.340 0.001 0.000 0.208 315 L C 2.686 179.327 176.870 -0.382 0.000 1.077 315 L CA 1.117 55.597 54.840 -0.599 0.000 0.747 315 L CB -0.922 40.469 42.059 -1.114 0.000 0.896 315 L HN 0.415 nan 8.230 nan 0.000 0.432 316 H N -0.466 118.471 119.070 -0.223 0.000 2.387 316 H HA -0.073 4.483 4.556 0.001 0.000 0.299 316 H C 2.257 177.464 175.328 -0.202 0.000 1.090 316 H CA 1.275 57.146 56.048 -0.295 0.000 1.332 316 H CB -0.658 28.613 29.762 -0.818 0.000 1.386 316 H HN 0.349 nan 8.280 nan 0.000 0.516 317 G N 1.308 110.101 108.800 -0.011 0.000 2.440 317 G HA2 -0.231 3.730 3.960 0.001 0.000 0.218 317 G HA3 -0.231 3.730 3.960 0.001 0.000 0.218 317 G C 1.875 176.832 174.900 0.095 0.000 1.154 317 G CA 0.896 46.031 45.100 0.058 0.000 0.767 317 G HN 0.355 nan 8.290 nan 0.000 0.552 318 L N 0.681 121.927 121.223 0.038 0.000 2.046 318 L HA 0.027 4.367 4.340 0.001 0.000 0.208 318 L C 2.600 179.527 176.870 0.094 0.000 1.077 318 L CA 2.201 57.069 54.840 0.046 0.000 0.747 318 L CB -0.734 41.278 42.059 -0.079 0.000 0.896 318 L HN 0.384 nan 8.230 nan 0.000 0.432 319 E N -1.018 119.257 120.200 0.125 0.000 2.097 319 E HA -0.281 4.070 4.350 0.001 0.000 0.196 319 E C 2.234 178.938 176.600 0.172 0.000 1.000 319 E CA 1.868 58.388 56.400 0.199 0.000 0.804 319 E CB -0.407 29.466 29.700 0.290 0.000 0.740 319 E HN 0.629 nan 8.360 nan 0.000 0.454 320 C N 0.109 119.509 119.300 0.166 0.000 2.440 320 C HA -0.068 4.392 4.460 0.001 0.000 0.278 320 C C 2.736 177.816 174.990 0.151 0.000 1.295 320 C CA 0.221 59.338 59.018 0.165 0.000 1.738 320 C CB -0.599 27.249 27.740 0.180 0.000 1.987 320 C HN 0.266 nan 8.230 nan 0.000 0.492 321 V N 0.707 120.727 119.914 0.177 0.000 2.295 321 V HA -0.191 3.930 4.120 0.001 0.000 0.246 321 V C 2.430 178.652 176.094 0.213 0.000 1.049 321 V CA 2.009 64.444 62.300 0.226 0.000 1.024 321 V CB -0.826 31.151 31.823 0.256 0.000 0.648 321 V HN 0.439 nan 8.190 nan 0.000 0.447 322 V N 0.571 120.578 119.914 0.155 0.000 2.332 322 V HA -0.312 3.808 4.120 0.001 0.000 0.248 322 V C 2.773 178.929 176.094 0.104 0.000 1.055 322 V CA 2.144 64.522 62.300 0.130 0.000 1.038 322 V CB -1.289 30.601 31.823 0.111 0.000 0.651 322 V HN 0.570 nan 8.190 nan 0.000 0.450 323 A N -0.604 122.271 122.820 0.092 0.000 1.948 323 A HA -0.246 4.075 4.320 0.001 0.000 0.220 323 A C 2.166 179.745 177.584 -0.008 0.000 1.177 323 A CA 2.166 54.236 52.037 0.056 0.000 0.636 323 A CB -0.453 18.590 19.000 0.073 0.000 0.815 323 A HN 0.435 nan 8.150 nan 0.000 0.449 324 M N -1.103 118.459 119.600 -0.064 0.000 2.419 324 M HA 0.002 4.482 4.480 0.001 0.000 0.264 324 M C 0.157 176.143 176.300 -0.524 0.000 1.082 324 M CA 1.131 56.251 55.300 -0.301 0.000 1.119 324 M CB -1.009 31.355 32.600 -0.393 0.000 1.398 324 M HN 0.583 nan 8.290 nan 0.000 0.453 325 H N -1.399 117.699 119.070 0.045 0.000 2.716 325 H HA 0.268 4.824 4.556 0.000 0.000 0.230 325 H C 0.931 176.277 175.328 0.030 0.000 1.401 325 H CA -0.173 55.896 56.048 0.034 0.000 1.168 325 H CB 0.333 30.114 29.762 0.031 0.000 1.935 325 H HN 0.233 nan 8.280 nan 0.000 0.538 326 Q N 0.917 120.769 119.800 0.086 0.000 2.050 326 Q HA -0.132 4.208 4.340 0.001 0.000 0.202 326 Q C 2.362 178.400 176.000 0.064 0.000 0.980 326 Q CA 1.524 57.369 55.803 0.069 0.000 0.840 326 Q CB 0.050 28.815 28.738 0.046 0.000 0.898 326 Q HN 0.617 nan 8.270 nan 0.000 0.424 327 A N 0.854 123.709 122.820 0.058 0.000 1.940 327 A HA -0.281 4.040 4.320 0.001 0.000 0.219 327 A C 1.956 179.569 177.584 0.047 0.000 1.176 327 A CA 1.819 53.884 52.037 0.047 0.000 0.631 327 A CB -0.394 18.631 19.000 0.041 0.000 0.814 327 A HN 0.317 nan 8.150 nan 0.000 0.446 328 Q N -0.639 119.199 119.800 0.063 0.000 2.096 328 Q HA 0.194 4.534 4.340 0.001 0.000 0.197 328 Q C 1.838 177.858 176.000 0.034 0.000 0.964 328 Q CA 1.188 57.017 55.803 0.044 0.000 0.838 328 Q CB -0.119 28.645 28.738 0.043 0.000 0.906 328 Q HN 0.631 nan 8.270 nan 0.000 0.444 329 L N -0.865 120.390 121.223 0.054 0.000 2.515 329 L HA 0.142 4.482 4.340 0.001 0.000 0.223 329 L C 1.814 178.707 176.870 0.038 0.000 1.079 329 L CA -0.116 54.747 54.840 0.038 0.000 0.857 329 L CB 0.010 42.102 42.059 0.054 0.000 1.050 329 L HN 0.202 nan 8.230 nan 0.000 0.476 330 I N 0.816 121.414 120.570 0.048 0.000 2.163 330 I HA -0.315 3.855 4.170 0.001 0.000 0.243 330 I C 2.662 178.800 176.117 0.035 0.000 1.085 330 I CA 2.000 63.328 61.300 0.046 0.000 1.347 330 I CB -0.028 37.999 38.000 0.045 0.000 1.044 330 I HN 0.282 nan 8.210 nan 0.000 0.408 331 S N -0.280 115.442 115.700 0.035 0.000 2.474 331 S HA -0.099 4.372 4.470 0.001 0.000 0.235 331 S C 1.719 176.351 174.600 0.054 0.000 0.997 331 S CA 0.613 58.837 58.200 0.040 0.000 0.949 331 S CB -0.534 62.692 63.200 0.043 0.000 0.766 331 S HN 0.477 nan 8.310 nan 0.000 0.517 332 K N 0.524 120.952 120.400 0.046 0.000 2.404 332 K HA 0.325 4.646 4.320 0.001 0.000 0.194 332 K C 1.447 178.036 176.600 -0.019 0.000 1.023 332 K CA -0.009 56.322 56.287 0.072 0.000 1.094 332 K CB -0.200 32.319 32.500 0.032 0.000 0.841 332 K HN 0.416 nan 8.250 nan 0.000 0.523 333 I N 2.666 123.211 120.570 -0.042 0.000 2.151 333 I HA -0.254 3.917 4.170 0.001 0.000 0.243 333 I C -0.692 175.326 176.117 -0.165 0.000 1.080 333 I CA 1.662 62.925 61.300 -0.061 0.000 1.339 333 I CB -0.999 37.012 38.000 0.020 0.000 1.039 333 I HN 0.076 nan 8.210 nan 0.000 0.409 334 P HA -0.169 nan 4.420 nan 0.000 0.218 334 P C 1.273 178.236 177.300 -0.562 0.000 1.149 334 P CA 1.741 64.618 63.100 -0.370 0.000 0.817 334 P CB -0.309 31.149 31.700 -0.403 0.000 0.785 335 H N -0.343 118.594 119.070 -0.221 0.000 2.395 335 H HA 0.070 4.626 4.556 0.001 0.000 0.299 335 H C 2.326 177.477 175.328 -0.295 0.000 1.070 335 H CA 0.814 56.708 56.048 -0.257 0.000 1.356 335 H CB -0.804 28.856 29.762 -0.170 0.000 1.401 335 H HN 0.173 nan 8.280 nan 0.000 0.524 336 I N 0.733 121.203 120.570 -0.167 0.000 2.226 336 I HA -0.247 3.923 4.170 0.001 0.000 0.245 336 I C 2.466 178.400 176.117 -0.305 0.000 1.100 336 I CA 0.856 62.028 61.300 -0.214 0.000 1.374 336 I CB -0.280 37.609 38.000 -0.185 0.000 1.057 336 I HN 0.081 nan 8.210 nan 0.000 0.413 337 L N 0.598 121.577 121.223 -0.406 0.000 2.012 337 L HA -0.265 4.076 4.340 0.001 0.000 0.210 337 L C 2.643 179.044 176.870 -0.781 0.000 1.073 337 L CA 1.590 56.102 54.840 -0.546 0.000 0.748 337 L CB -0.588 41.144 42.059 -0.544 0.000 0.891 337 L HN 0.220 nan 8.230 nan 0.000 0.431 338 K N 0.416 120.161 120.400 -1.091 0.000 2.063 338 K HA -0.226 4.095 4.320 0.001 0.000 0.208 338 K C 1.940 178.403 176.600 -0.228 0.000 1.048 338 K CA 1.638 57.466 56.287 -0.765 0.000 0.928 338 K CB 0.018 32.160 32.500 -0.597 0.000 0.713 338 K HN 0.296 nan 8.250 nan 0.000 0.442 339 E N -0.002 120.063 120.200 -0.224 0.000 2.110 339 E HA -0.187 4.163 4.350 0.001 0.000 0.193 339 E C 2.061 178.606 176.600 -0.092 0.000 0.988 339 E CA 1.556 57.878 56.400 -0.130 0.000 0.804 339 E CB -0.032 29.581 29.700 -0.145 0.000 0.745 339 E HN 0.369 nan 8.360 nan 0.000 0.458 340 M N -0.448 119.082 119.600 -0.118 0.000 2.099 340 M HA -0.161 4.319 4.480 0.001 0.000 0.262 340 M C 2.245 178.562 176.300 0.028 0.000 1.067 340 M CA 1.275 56.531 55.300 -0.073 0.000 1.124 340 M CB -0.318 32.211 32.600 -0.118 0.000 1.353 340 M HN 0.177 nan 8.290 nan 0.000 0.410 341 Y N 1.673 121.953 120.300 -0.033 0.000 2.128 341 Y HA -0.304 4.247 4.550 0.001 0.000 0.284 341 Y C 1.907 177.867 175.900 0.100 0.000 1.154 341 Y CA 1.945 60.107 58.100 0.103 0.000 1.149 341 Y CB -0.412 38.229 38.460 0.302 0.000 0.976 341 Y HN 0.233 nan 8.280 nan 0.000 0.505 342 D N 0.004 120.428 120.400 0.039 0.000 2.218 342 D HA -0.094 4.547 4.640 0.001 0.000 0.204 342 D C 1.891 178.147 176.300 -0.073 0.000 0.976 342 D CA 1.308 55.280 54.000 -0.048 0.000 0.853 342 D CB -0.407 40.417 40.800 0.040 0.000 0.939 342 D HN 0.468 nan 8.370 nan 0.000 0.481 343 A N 0.326 123.119 122.820 -0.045 0.000 2.238 343 A HA -0.022 4.299 4.320 0.001 0.000 0.208 343 A C 0.226 177.803 177.584 -0.011 0.000 1.177 343 A CA 0.254 52.279 52.037 -0.019 0.000 0.804 343 A CB 0.041 19.041 19.000 -0.001 0.000 0.823 343 A HN 0.054 nan 8.150 nan 0.000 0.482 344 D N -1.656 118.708 120.400 -0.059 0.000 2.981 344 D HA -0.168 4.473 4.640 0.001 0.000 0.223 344 D C 0.624 176.952 176.300 0.046 0.000 1.151 344 D CA 1.017 54.998 54.000 -0.031 0.000 0.827 344 D CB -1.536 39.268 40.800 0.006 0.000 1.101 344 D HN 0.556 nan 8.370 nan 0.000 0.426 345 L N -0.853 120.399 121.223 0.047 0.000 2.477 345 L HA 0.202 4.542 4.340 0.001 0.000 0.220 345 L C 0.935 177.849 176.870 0.074 0.000 1.106 345 L CA 0.609 55.499 54.840 0.083 0.000 0.851 345 L CB 0.244 42.337 42.059 0.056 0.000 0.994 345 L HN -0.010 nan 8.230 nan 0.000 0.462 346 L N -0.212 121.060 121.223 0.083 0.000 2.464 346 L HA 0.365 4.706 4.340 0.001 0.000 0.266 346 L C -0.595 176.389 176.870 0.190 0.000 0.965 346 L CA -0.505 54.399 54.840 0.107 0.000 0.833 346 L CB 2.719 44.834 42.059 0.093 0.000 1.296 346 L HN -0.045 nan 8.230 nan 0.000 0.405 347 E N 1.431 121.723 120.200 0.154 0.000 2.319 347 E HA 0.045 4.395 4.350 0.001 0.000 0.268 347 E C 0.490 177.226 176.600 0.226 0.000 1.050 347 E CA -0.293 56.221 56.400 0.190 0.000 0.878 347 E CB 1.839 31.603 29.700 0.108 0.000 1.066 347 E HN 0.639 nan 8.360 nan 0.000 0.406 348 E N 2.639 122.998 120.200 0.264 0.000 2.086 348 E HA -0.339 4.011 4.350 0.001 0.000 0.200 348 E C 1.741 178.390 176.600 0.081 0.000 1.012 348 E CA 2.127 58.611 56.400 0.140 0.000 0.812 348 E CB 0.087 29.838 29.700 0.086 0.000 0.743 348 E HN 0.658 nan 8.360 nan 0.000 0.453 349 E N -0.045 120.201 120.200 0.076 0.000 2.152 349 E HA -0.127 4.223 4.350 0.001 0.000 0.192 349 E C 2.077 178.720 176.600 0.072 0.000 0.983 349 E CA 1.236 57.669 56.400 0.056 0.000 0.818 349 E CB -0.057 29.668 29.700 0.042 0.000 0.758 349 E HN 0.196 nan 8.360 nan 0.000 0.467 350 V N 1.398 121.360 119.914 0.080 0.000 2.358 350 V HA -0.227 3.893 4.120 0.001 0.000 0.246 350 V C 2.415 178.584 176.094 0.125 0.000 1.047 350 V CA 1.670 64.017 62.300 0.079 0.000 1.035 350 V CB -0.418 31.433 31.823 0.046 0.000 0.658 350 V HN 0.334 nan 8.190 nan 0.000 0.452 351 I N -0.315 120.336 120.570 0.135 0.000 2.202 351 I HA -0.236 3.934 4.170 0.001 0.000 0.242 351 I C 2.305 178.602 176.117 0.301 0.000 1.091 351 I CA 1.745 63.174 61.300 0.215 0.000 1.368 351 I CB -0.368 37.760 38.000 0.212 0.000 1.058 351 I HN 0.214 nan 8.210 nan 0.000 0.410 352 I N 0.018 120.686 120.570 0.162 0.000 2.127 352 I HA -0.346 3.825 4.170 0.001 0.000 0.241 352 I C 2.824 179.010 176.117 0.115 0.000 1.075 352 I CA 1.586 62.951 61.300 0.108 0.000 1.334 352 I CB -0.458 37.564 38.000 0.036 0.000 1.040 352 I HN 0.215 nan 8.210 nan 0.000 0.405 353 S N 0.136 115.907 115.700 0.117 0.000 2.359 353 S HA -0.286 4.185 4.470 0.001 0.000 0.224 353 S C 1.841 176.520 174.600 0.131 0.000 1.035 353 S CA 1.858 60.117 58.200 0.098 0.000 1.018 353 S CB -0.565 62.690 63.200 0.092 0.000 0.876 353 S HN 0.590 nan 8.310 nan 0.000 0.448 354 W N 2.355 123.648 121.300 -0.010 0.000 2.363 354 W HA -0.149 4.511 4.660 0.000 0.000 0.296 354 W C 2.521 179.044 176.519 0.007 0.000 1.212 354 W CA 2.078 59.413 57.345 -0.016 0.000 1.260 354 W CB -0.866 28.563 29.460 -0.051 0.000 1.131 354 W HN 0.435 nan 8.180 nan 0.000 0.530 355 S N 0.052 115.710 115.700 -0.070 0.000 2.419 355 S HA -0.229 4.242 4.470 0.001 0.000 0.233 355 S C 1.459 175.893 174.600 -0.277 0.000 1.016 355 S CA 1.630 59.611 58.200 -0.364 0.000 0.974 355 S CB -0.620 62.556 63.200 -0.040 0.000 0.786 355 S HN 0.594 nan 8.310 nan 0.000 0.492 356 E N 0.639 120.754 120.200 -0.140 0.000 2.442 356 E HA 0.172 4.522 4.350 0.001 0.000 0.195 356 E C 0.190 176.728 176.600 -0.104 0.000 1.030 356 E CA 0.221 56.561 56.400 -0.099 0.000 0.869 356 E CB 0.238 29.912 29.700 -0.043 0.000 0.857 356 E HN 0.554 nan 8.360 nan 0.000 0.505 357 K N 0.757 121.080 120.400 -0.129 0.000 2.118 357 K HA 0.508 4.828 4.320 0.001 0.000 0.254 357 K C -0.256 176.279 176.600 -0.109 0.000 0.961 357 K CA -0.642 55.595 56.287 -0.083 0.000 0.876 357 K CB 1.637 34.123 32.500 -0.024 0.000 1.077 357 K HN -0.060 nan 8.250 nan 0.000 0.440 358 A N 1.135 123.921 122.820 -0.057 0.000 2.409 358 A HA 0.045 4.366 4.320 0.001 0.000 0.246 358 A C 0.230 177.800 177.584 -0.024 0.000 1.099 358 A CA -0.017 51.991 52.037 -0.048 0.000 0.789 358 A CB 0.279 19.264 19.000 -0.025 0.000 1.053 358 A HN 0.624 nan 8.150 nan 0.000 0.503 359 S N -0.200 115.494 115.700 -0.010 0.000 2.546 359 S HA 0.073 4.544 4.470 0.001 0.000 0.290 359 S C 0.683 175.313 174.600 0.051 0.000 1.290 359 S CA -0.226 58.001 58.200 0.045 0.000 1.069 359 S CB 0.079 63.301 63.200 0.038 0.000 0.846 359 S HN 0.474 nan 8.310 nan 0.000 0.495 360 K N 3.613 124.075 120.400 0.104 0.000 2.551 360 K HA 0.147 4.468 4.320 0.001 0.000 0.204 360 K C 0.446 176.968 176.600 -0.131 0.000 1.033 360 K CA 0.013 56.307 56.287 0.012 0.000 1.187 360 K CB -0.273 32.231 32.500 0.006 0.000 0.900 360 K HN 0.788 nan 8.250 nan 0.000 0.499 361 K N -1.627 118.733 120.400 -0.068 0.000 3.509 361 K HA -0.213 4.108 4.320 0.001 0.000 0.302 361 K C 0.635 177.111 176.600 -0.206 0.000 1.355 361 K CA 0.776 56.974 56.287 -0.149 0.000 0.953 361 K CB -1.831 30.538 32.500 -0.218 0.000 1.321 361 K HN 0.110 nan 8.250 nan 0.000 0.461 362 Y N 0.718 120.996 120.300 -0.037 0.000 2.200 362 Y HA -0.102 4.449 4.550 0.001 0.000 0.290 362 Y C 1.720 177.647 175.900 0.045 0.000 1.137 362 Y CA 1.240 59.347 58.100 0.011 0.000 1.163 362 Y CB 0.303 38.790 38.460 0.044 0.000 0.988 362 Y HN 0.192 nan 8.280 nan 0.000 0.518 363 V N -3.540 116.497 119.914 0.204 0.000 3.126 363 V HA 0.529 4.649 4.120 0.001 0.000 0.314 363 V C 0.193 176.337 176.094 0.083 0.000 1.138 363 V CA -1.539 60.842 62.300 0.135 0.000 1.034 363 V CB 1.339 33.254 31.823 0.153 0.000 1.075 363 V HN -0.024 nan 8.190 nan 0.000 0.442 364 S N 0.652 116.389 115.700 0.061 0.000 2.561 364 S HA 0.052 4.522 4.470 0.001 0.000 0.294 364 S C 1.108 175.731 174.600 0.038 0.000 1.294 364 S CA 0.621 58.844 58.200 0.039 0.000 1.055 364 S CB 0.162 63.383 63.200 0.034 0.000 0.819 364 S HN 0.866 nan 8.310 nan 0.000 0.503 365 K N 2.476 122.890 120.400 0.022 0.000 2.074 365 K HA -0.195 4.125 4.320 0.001 0.000 0.209 365 K C 2.023 178.629 176.600 0.011 0.000 1.048 365 K CA 1.916 58.210 56.287 0.013 0.000 0.926 365 K CB -0.224 32.277 32.500 0.002 0.000 0.713 365 K HN 0.730 nan 8.250 nan 0.000 0.444 366 E N 1.230 121.438 120.200 0.013 0.000 2.077 366 E HA -0.180 4.171 4.350 0.001 0.000 0.193 366 E C 1.784 178.395 176.600 0.019 0.000 0.989 366 E CA 0.899 57.306 56.400 0.011 0.000 0.800 366 E CB -0.177 29.530 29.700 0.012 0.000 0.746 366 E HN 0.138 nan 8.360 nan 0.000 0.452 367 L N 0.080 121.323 121.223 0.032 0.000 2.093 367 L HA 0.050 4.390 4.340 0.001 0.000 0.208 367 L C 2.143 179.044 176.870 0.052 0.000 1.085 367 L CA 2.057 56.924 54.840 0.046 0.000 0.755 367 L CB -0.985 41.110 42.059 0.061 0.000 0.904 367 L HN 0.170 nan 8.230 nan 0.000 0.435 368 A N -0.475 122.375 122.820 0.051 0.000 1.908 368 A HA -0.268 4.053 4.320 0.001 0.000 0.218 368 A C 2.347 179.917 177.584 -0.022 0.000 1.181 368 A CA 2.114 54.175 52.037 0.040 0.000 0.627 368 A CB -0.538 18.483 19.000 0.035 0.000 0.818 368 A HN 0.506 nan 8.150 nan 0.000 0.445 369 K N -0.743 119.642 120.400 -0.024 0.000 2.057 369 K HA -0.193 4.128 4.320 0.001 0.000 0.207 369 K C 2.192 178.774 176.600 -0.028 0.000 1.049 369 K CA 1.630 57.892 56.287 -0.042 0.000 0.931 369 K CB -0.144 32.340 32.500 -0.026 0.000 0.714 369 K HN 0.723 nan 8.250 nan 0.000 0.440 370 E N 1.078 121.278 120.200 0.000 0.000 2.072 370 E HA -0.168 4.183 4.350 0.001 0.000 0.191 370 E C 1.993 178.609 176.600 0.026 0.000 0.985 370 E CA 0.864 57.272 56.400 0.013 0.000 0.801 370 E CB -0.001 29.714 29.700 0.024 0.000 0.750 370 E HN 0.224 nan 8.360 nan 0.000 0.452 371 I N 0.706 121.305 120.570 0.048 0.000 2.194 371 I HA -0.312 3.858 4.170 0.001 0.000 0.246 371 I C 2.650 178.812 176.117 0.076 0.000 1.093 371 I CA 1.344 62.704 61.300 0.100 0.000 1.355 371 I CB -0.211 37.899 38.000 0.183 0.000 1.046 371 I HN 0.091 nan 8.210 nan 0.000 0.413 372 R N -0.151 120.320 120.500 -0.048 0.000 2.115 372 R HA -0.075 4.265 4.340 0.001 0.000 0.226 372 R C 2.273 178.546 176.300 -0.045 0.000 1.100 372 R CA 0.912 56.929 56.100 -0.139 0.000 0.980 372 R CB -0.319 29.796 30.300 -0.309 0.000 0.875 372 R HN 0.209 nan 8.270 nan 0.000 0.445 373 V N 1.547 121.446 119.914 -0.025 0.000 2.295 373 V HA -0.251 3.869 4.120 0.001 0.000 0.246 373 V C 2.114 178.218 176.094 0.018 0.000 1.049 373 V CA 1.637 63.934 62.300 -0.005 0.000 1.024 373 V CB -0.321 31.499 31.823 -0.004 0.000 0.648 373 V HN 0.204 nan 8.190 nan 0.000 0.447 374 K N 0.402 120.819 120.400 0.030 0.000 2.209 374 K HA -0.012 4.309 4.320 0.001 0.000 0.204 374 K C 2.160 178.787 176.600 0.045 0.000 1.048 374 K CA 1.385 57.690 56.287 0.031 0.000 0.940 374 K CB -0.709 31.811 32.500 0.033 0.000 0.729 374 K HN 0.493 nan 8.250 nan 0.000 0.451 375 A N 1.375 124.253 122.820 0.097 0.000 2.067 375 A HA -0.141 4.179 4.320 0.001 0.000 0.219 375 A C 1.954 179.629 177.584 0.152 0.000 1.158 375 A CA 1.050 53.190 52.037 0.172 0.000 0.661 375 A CB -0.272 18.911 19.000 0.304 0.000 0.801 375 A HN 0.365 nan 8.150 nan 0.000 0.452 376 E N -0.161 120.089 120.200 0.083 0.000 2.097 376 E HA -0.191 4.159 4.350 0.001 0.000 0.196 376 E C -0.605 176.038 176.600 0.072 0.000 1.000 376 E CA 1.635 58.071 56.400 0.061 0.000 0.804 376 E CB -0.975 28.742 29.700 0.028 0.000 0.740 376 E HN 0.496 nan 8.360 nan 0.000 0.454 377 P HA -0.167 nan 4.420 nan 0.000 0.216 377 P C 1.115 178.509 177.300 0.156 0.000 1.150 377 P CA 0.930 64.082 63.100 0.087 0.000 0.837 377 P CB -0.044 31.684 31.700 0.047 0.000 0.786 378 F N 0.218 120.171 119.950 0.005 0.000 2.163 378 F HA -0.119 4.409 4.527 0.001 0.000 0.297 378 F C 1.916 177.790 175.800 0.123 0.000 1.094 378 F CA 1.134 59.157 58.000 0.037 0.000 1.290 378 F CB -0.675 38.297 39.000 -0.048 0.000 1.017 378 F HN -0.262 nan 8.300 nan 0.000 0.483 379 I N 0.827 121.381 120.570 -0.027 0.000 2.226 379 I HA -0.303 3.867 4.170 0.001 0.000 0.245 379 I C 2.418 178.460 176.117 -0.125 0.000 1.100 379 I CA 1.578 62.804 61.300 -0.124 0.000 1.374 379 I CB -1.464 36.539 38.000 0.005 0.000 1.057 379 I HN 0.219 nan 8.210 nan 0.000 0.413 380 K N 0.138 120.518 120.400 -0.033 0.000 2.057 380 K HA -0.260 4.060 4.320 0.001 0.000 0.207 380 K C 2.325 178.909 176.600 -0.027 0.000 1.049 380 K CA 1.743 58.017 56.287 -0.022 0.000 0.931 380 K CB -0.439 32.075 32.500 0.022 0.000 0.714 380 K HN 0.286 nan 8.250 nan 0.000 0.440 381 W N 1.541 122.736 121.300 -0.175 0.000 2.338 381 W HA -0.201 4.460 4.660 0.001 0.000 0.304 381 W C 1.496 177.850 176.519 -0.275 0.000 1.212 381 W CA 1.503 58.742 57.345 -0.177 0.000 1.264 381 W CB -0.253 29.139 29.460 -0.113 0.000 1.142 381 W HN 0.048 nan 8.180 nan 0.000 0.512 382 L N 0.635 121.654 121.223 -0.340 0.000 2.012 382 L HA -0.264 4.076 4.340 0.001 0.000 0.210 382 L C 2.458 179.080 176.870 -0.414 0.000 1.073 382 L CA 1.935 56.456 54.840 -0.532 0.000 0.748 382 L CB -0.717 41.011 42.059 -0.552 0.000 0.891 382 L HN -0.049 nan 8.230 nan 0.000 0.431 383 K N -1.081 119.150 120.400 -0.281 0.000 2.288 383 K HA -0.069 4.251 4.320 0.001 0.000 0.201 383 K C 0.722 177.194 176.600 -0.214 0.000 1.048 383 K CA 0.582 56.748 56.287 -0.202 0.000 0.956 383 K CB 0.266 32.687 32.500 -0.132 0.000 0.746 383 K HN 0.162 nan 8.250 nan 0.000 0.461 384 E N -1.993 118.047 120.200 -0.266 0.000 2.307 384 E HA -0.122 4.229 4.350 0.001 0.000 0.265 384 E C -1.404 175.105 176.600 -0.152 0.000 1.221 384 E CA 1.032 57.272 56.400 -0.266 0.000 1.058 384 E CB -1.261 28.306 29.700 -0.220 0.000 1.923 384 E HN 0.177 nan 8.360 nan 0.000 0.617 385 A N 1.375 124.133 122.820 -0.103 0.000 2.938 385 A HA 0.689 5.010 4.320 0.001 0.000 0.344 385 A C -0.788 176.767 177.584 -0.049 0.000 1.142 385 A CA 0.412 52.415 52.037 -0.057 0.000 0.841 385 A CB 0.281 19.257 19.000 -0.041 0.000 1.083 385 A HN 0.254 nan 8.150 nan 0.000 0.479 386 E N -0.296 119.875 120.200 -0.048 0.000 2.374 386 E HA 0.193 4.543 4.350 0.001 0.000 0.281 386 E C -1.731 174.844 176.600 -0.042 0.000 1.170 386 E CA -0.541 55.835 56.400 -0.040 0.000 0.919 386 E CB 0.906 30.579 29.700 -0.044 0.000 1.218 386 E HN 0.367 nan 8.360 nan 0.000 0.425 387 E N 1.561 121.741 120.200 -0.033 0.000 2.255 387 E HA 0.303 4.654 4.350 0.001 0.000 0.256 387 E C -1.689 174.893 176.600 -0.030 0.000 0.887 387 E CA -0.110 56.270 56.400 -0.033 0.000 0.782 387 E CB 1.242 30.927 29.700 -0.025 0.000 1.214 387 E HN 0.346 nan 8.360 nan 0.000 0.417 388 E N 1.427 121.606 120.200 -0.034 0.000 2.263 388 E HA 0.555 4.906 4.350 0.001 0.000 0.264 388 E C -1.009 175.574 176.600 -0.028 0.000 0.923 388 E CA -1.073 55.310 56.400 -0.029 0.000 0.802 388 E CB 2.059 31.741 29.700 -0.030 0.000 1.228 388 E HN 0.328 nan 8.360 nan 0.000 0.417 389 S N 0.522 116.208 115.700 -0.023 0.000 2.593 389 S HA 0.464 4.934 4.470 0.001 0.000 0.297 389 S C -0.170 174.419 174.600 -0.018 0.000 1.112 389 S CA -0.569 57.619 58.200 -0.021 0.000 1.043 389 S CB 1.120 64.308 63.200 -0.019 0.000 1.054 389 S HN 0.548 nan 8.310 nan 0.000 0.516 390 S N 2.346 118.038 115.700 -0.014 0.000 2.666 390 S HA 0.881 5.351 4.470 0.001 0.000 0.279 390 S C 0.200 174.797 174.600 -0.005 0.000 1.149 390 S CA -0.175 58.021 58.200 -0.008 0.000 1.020 390 S CB 0.875 64.074 63.200 -0.001 0.000 1.127 390 S HN 1.496 nan 8.310 nan 0.000 0.537 391 G N -0.927 107.873 108.800 0.000 0.000 2.505 391 G HA2 0.561 4.521 3.960 0.001 0.000 0.292 391 G HA3 0.561 4.521 3.960 0.001 0.000 0.292 391 G C -0.553 174.351 174.900 0.008 0.000 1.332 391 G CA -0.223 44.878 45.100 0.002 0.000 1.286 391 G HN 1.065 nan 8.290 nan 0.000 0.606 392 G N 0.227 109.035 108.800 0.013 0.000 2.605 392 G HA2 0.726 4.687 3.960 0.001 0.000 0.296 392 G HA3 0.726 4.687 3.960 0.001 0.000 0.296 392 G C -1.223 173.688 174.900 0.019 0.000 1.304 392 G CA -0.564 44.547 45.100 0.018 0.000 0.941 392 G HN 0.608 nan 8.290 nan 0.000 0.475 393 E N -0.316 119.896 120.200 0.020 0.000 2.221 393 E HA 0.411 4.761 4.350 0.001 0.000 0.268 393 E C -0.533 176.082 176.600 0.026 0.000 0.933 393 E CA -0.487 55.926 56.400 0.021 0.000 0.809 393 E CB 1.789 31.500 29.700 0.017 0.000 1.190 393 E HN 0.468 nan 8.360 nan 0.000 0.406 394 E N 1.351 121.569 120.200 0.029 0.000 2.232 394 E HA 0.145 4.495 4.350 0.001 0.000 0.265 394 E C -0.817 175.802 176.600 0.031 0.000 1.001 394 E CA -0.702 55.718 56.400 0.032 0.000 0.870 394 E CB 1.200 30.922 29.700 0.037 0.000 1.175 394 E HN 0.397 nan 8.360 nan 0.000 0.407 395 E N 1.813 122.033 120.200 0.034 0.000 2.255 395 E HA 0.306 4.657 4.350 0.001 0.000 0.245 395 E C -1.486 175.144 176.600 0.051 0.000 0.909 395 E CA -0.589 55.834 56.400 0.038 0.000 0.747 395 E CB 0.483 30.205 29.700 0.037 0.000 1.215 395 E HN 0.328 nan 8.360 nan 0.000 0.424 396 D N 3.298 123.730 120.400 0.054 0.000 2.389 396 D HA 0.143 4.784 4.640 0.001 0.000 0.256 396 D C 0.148 176.493 176.300 0.075 0.000 1.239 396 D CA -0.422 53.625 54.000 0.077 0.000 0.925 396 D CB 1.632 42.476 40.800 0.073 0.000 1.145 396 D HN 0.284 nan 8.370 nan 0.000 0.542 397 E N 0.550 120.796 120.200 0.077 0.000 2.047 397 E HA -0.067 4.283 4.350 0.001 0.000 0.191 397 E C -0.136 176.501 176.600 0.063 0.000 0.987 397 E CA 0.903 57.340 56.400 0.061 0.000 0.799 397 E CB 0.131 29.864 29.700 0.056 0.000 0.752 397 E HN 0.491 nan 8.360 nan 0.000 0.449 398 D N 0.875 121.325 120.400 0.083 0.000 2.344 398 D HA 0.082 4.722 4.640 0.001 0.000 0.244 398 D C 0.051 176.398 176.300 0.079 0.000 1.134 398 D CA -0.037 54.009 54.000 0.077 0.000 0.930 398 D CB 0.598 41.452 40.800 0.090 0.000 1.175 398 D HN -0.149 nan 8.370 nan 0.000 0.437 399 E N 0.630 120.863 120.200 0.055 0.000 2.313 399 E HA 0.041 4.392 4.350 0.001 0.000 0.272 399 E C 0.650 177.283 176.600 0.055 0.000 1.038 399 E CA -0.157 56.268 56.400 0.041 0.000 0.863 399 E CB 1.272 30.977 29.700 0.008 0.000 1.060 399 E HN 0.416 nan 8.360 nan 0.000 0.402 400 N N 2.198 120.930 118.700 0.054 0.000 2.094 400 N HA -0.218 4.523 4.740 0.001 0.000 0.191 400 N C 1.596 177.044 175.510 -0.103 0.000 1.023 400 N CA 1.087 54.171 53.050 0.057 0.000 0.857 400 N CB -0.077 38.420 38.487 0.017 0.000 1.013 400 N HN 0.449 nan 8.380 nan 0.000 0.426 401 I N 1.183 121.636 120.570 -0.195 0.000 2.394 401 I HA -0.131 4.040 4.170 0.001 0.000 0.251 401 I C 1.791 177.551 176.117 -0.594 0.000 1.136 401 I CA 1.259 62.290 61.300 -0.448 0.000 1.425 401 I CB -0.372 37.377 38.000 -0.419 0.000 1.079 401 I HN 0.231 nan 8.210 nan 0.000 0.425 402 E N -0.220 119.829 120.200 -0.251 0.000 2.085 402 E HA -0.196 4.155 4.350 0.001 0.000 0.194 402 E C 2.261 178.846 176.600 -0.025 0.000 0.994 402 E CA 1.779 58.136 56.400 -0.072 0.000 0.801 402 E CB -0.232 29.491 29.700 0.040 0.000 0.743 402 E HN 0.395 nan 8.360 nan 0.000 0.453 403 V N 1.068 120.981 119.914 -0.001 0.000 2.427 403 V HA -0.192 3.929 4.120 0.001 0.000 0.248 403 V C 2.436 178.584 176.094 0.090 0.000 1.051 403 V CA 1.043 63.406 62.300 0.104 0.000 1.048 403 V CB -0.341 31.617 31.823 0.225 0.000 0.666 403 V HN 0.091 nan 8.190 nan 0.000 0.456 404 V N -0.680 119.121 119.914 -0.188 0.000 2.287 404 V HA -0.289 3.831 4.120 0.001 0.000 0.248 404 V C 2.309 178.338 176.094 -0.108 0.000 1.053 404 V CA 2.147 64.224 62.300 -0.372 0.000 1.027 404 V CB -0.862 30.553 31.823 -0.680 0.000 0.646 404 V HN 0.495 nan 8.190 nan 0.000 0.447 405 Y N 0.251 120.525 120.300 -0.042 0.000 2.181 405 Y HA -0.189 4.362 4.550 0.001 0.000 0.288 405 Y C 2.966 178.865 175.900 -0.001 0.000 1.146 405 Y CA 1.301 59.386 58.100 -0.024 0.000 1.164 405 Y CB -1.285 37.165 38.460 -0.018 0.000 0.982 405 Y HN 0.236 nan 8.280 nan 0.000 0.515 406 S N -0.248 115.570 115.700 0.196 0.000 2.368 406 S HA -0.231 4.239 4.470 0.001 0.000 0.225 406 S C 2.213 176.851 174.600 0.063 0.000 1.030 406 S CA 1.719 60.014 58.200 0.158 0.000 0.999 406 S CB -0.204 63.152 63.200 0.260 0.000 0.844 406 S HN 0.340 nan 8.310 nan 0.000 0.459 407 K N 1.166 121.669 120.400 0.171 0.000 2.057 407 K HA 0.127 4.448 4.320 0.001 0.000 0.206 407 K C 1.879 178.483 176.600 0.006 0.000 1.050 407 K CA 1.351 57.722 56.287 0.141 0.000 0.935 407 K CB -0.563 32.150 32.500 0.354 0.000 0.715 407 K HN 0.438 nan 8.250 nan 0.000 0.439 408 L N 0.769 122.018 121.223 0.044 0.000 2.362 408 L HA -0.023 4.318 4.340 0.001 0.000 0.219 408 L C 0.695 177.549 176.870 -0.026 0.000 1.134 408 L CA 0.481 55.336 54.840 0.025 0.000 0.807 408 L CB -0.295 41.801 42.059 0.061 0.000 0.927 408 L HN 0.262 nan 8.230 nan 0.000 0.447 409 E N -0.129 120.031 120.200 -0.067 0.000 2.345 409 E HA 0.559 4.909 4.350 0.001 0.000 0.259 409 E C 0.079 176.570 176.600 -0.182 0.000 1.117 409 E CA 0.415 56.752 56.400 -0.105 0.000 0.913 409 E CB 1.106 30.749 29.700 -0.094 0.000 1.057 409 E HN 0.280 nan 8.360 nan 0.000 0.432 410 S N 0.000 115.611 115.700 -0.148 0.000 2.498 410 S HA 0.000 4.470 4.470 0.001 0.000 0.327 410 S CA 0.000 nan 58.200 nan 0.000 1.107 410 S CB 0.000 nan 63.200 nan 0.000 0.593 410 S HN 0.000 nan 8.310 nan 0.000 0.517