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 3dge_1_B DATA FIRST_RESID 245 DATA SEQUENCE KRIDRMKTEF IANISHELRT PLTAIKAYAE TIYNSLGELD LSTLKEFLEV DATA SEQUENCE IIDQSNHLEN LLNELLDFSR LERKSLQINR EKVDLcDLVE SAVNAIKEFA DATA SEQUENCE SSHNVNVLFE SNVPcPVEAY IDPTRIRQVL LNLLNNGVKY SKKDAPDKYV DATA SEQUENCE KVILDEKDGG VLIIVEDNGI GIPDHAKDRI FEQFYRVDSS LTYEVPGTGL DATA SEQUENCE GLAITKEIVE LHGGRIWVES EVGKGSRFFV WIPKDRA 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 245 K HA 0.000 nan 4.320 nan 0.000 0.191 245 K C 0.000 176.636 176.600 0.059 0.000 0.988 245 K CA 0.000 56.318 56.287 0.052 0.000 0.838 245 K CB 0.000 32.528 32.500 0.047 0.000 1.064 246 R N 2.187 122.730 120.500 0.071 0.000 2.115 246 R HA 0.088 4.428 4.340 0.000 0.000 0.226 246 R C 2.260 178.615 176.300 0.092 0.000 1.100 246 R CA 1.305 57.453 56.100 0.081 0.000 0.980 246 R CB -0.809 29.550 30.300 0.098 0.000 0.875 246 R HN 0.585 nan 8.270 nan 0.000 0.445 247 I N 1.050 121.685 120.570 0.109 0.000 2.290 247 I HA -0.294 3.876 4.170 0.000 0.000 0.253 247 I C 1.334 177.503 176.117 0.087 0.000 1.112 247 I CA 2.033 63.415 61.300 0.136 0.000 1.377 247 I CB -1.211 36.883 38.000 0.158 0.000 1.060 247 I HN 0.168 nan 8.210 nan 0.000 0.428 248 D N 0.996 121.434 120.400 0.063 0.000 2.183 248 D HA -0.170 4.470 4.640 0.000 0.000 0.203 248 D C 2.459 178.771 176.300 0.021 0.000 0.969 248 D CA 0.927 54.948 54.000 0.036 0.000 0.842 248 D CB -0.056 40.767 40.800 0.038 0.000 0.957 248 D HN 0.398 nan 8.370 nan 0.000 0.484 249 R N -0.287 120.233 120.500 0.033 0.000 2.153 249 R HA -0.024 4.316 4.340 0.000 0.000 0.218 249 R C 1.813 178.125 176.300 0.020 0.000 1.072 249 R CA 0.775 56.891 56.100 0.027 0.000 0.990 249 R CB -0.176 30.146 30.300 0.038 0.000 0.889 249 R HN 0.223 nan 8.270 nan 0.000 0.452 250 M N 1.157 120.776 119.600 0.031 0.000 2.248 250 M HA -0.039 4.442 4.480 0.000 0.000 0.265 250 M C 2.388 178.645 176.300 -0.072 0.000 1.079 250 M CA 1.514 56.828 55.300 0.025 0.000 1.150 250 M CB -0.007 32.659 32.600 0.110 0.000 1.366 250 M HN 0.082 nan 8.290 nan 0.000 0.433 251 K N -0.336 119.966 120.400 -0.163 0.000 2.147 251 K HA -0.121 4.200 4.320 0.000 0.000 0.205 251 K C 1.379 177.940 176.600 -0.065 0.000 1.049 251 K CA 1.771 57.882 56.287 -0.292 0.000 0.936 251 K CB -0.415 31.912 32.500 -0.289 0.000 0.722 251 K HN 0.162 nan 8.250 nan 0.000 0.446 252 T N 1.423 115.950 114.554 -0.045 0.000 2.929 252 T HA -0.064 4.286 4.350 0.000 0.000 0.271 252 T C 1.244 175.920 174.700 -0.040 0.000 1.085 252 T CA 1.365 63.445 62.100 -0.033 0.000 1.125 252 T CB 0.010 68.868 68.868 -0.016 0.000 0.874 252 T HN 0.433 nan 8.240 nan 0.000 0.494 253 E N -0.060 120.122 120.200 -0.029 0.000 2.251 253 E HA 0.083 4.434 4.350 0.000 0.000 0.194 253 E C 1.749 178.328 176.600 -0.034 0.000 0.964 253 E CA 0.111 56.496 56.400 -0.024 0.000 0.868 253 E CB -0.141 29.559 29.700 -0.001 0.000 0.828 253 E HN 0.567 nan 8.360 nan 0.000 0.481 254 F N 1.985 121.811 119.950 -0.207 0.000 2.250 254 F HA -0.205 4.322 4.527 0.000 0.000 0.301 254 F C 1.729 177.417 175.800 -0.186 0.000 1.077 254 F CA 0.862 58.715 58.000 -0.245 0.000 1.348 254 F CB 0.057 38.708 39.000 -0.582 0.000 1.040 254 F HN -0.116 nan 8.300 nan 0.000 0.509 255 I N 1.458 121.752 120.570 -0.459 0.000 2.162 255 I HA -0.137 4.033 4.170 0.000 0.000 0.238 255 I C 2.816 178.749 176.117 -0.307 0.000 1.076 255 I CA 1.308 62.328 61.300 -0.466 0.000 1.353 255 I CB -2.046 35.815 38.000 -0.233 0.000 1.063 255 I HN 0.222 nan 8.210 nan 0.000 0.408 256 A N 0.556 123.269 122.820 -0.177 0.000 2.194 256 A HA -0.211 4.109 4.320 0.000 0.000 0.220 256 A C 2.020 179.543 177.584 -0.101 0.000 1.162 256 A CA 1.721 53.693 52.037 -0.108 0.000 0.674 256 A CB -0.794 18.170 19.000 -0.061 0.000 0.789 256 A HN 0.575 nan 8.150 nan 0.000 0.470 257 N N -0.613 117.994 118.700 -0.155 0.000 2.439 257 N HA 0.021 4.761 4.740 0.000 0.000 0.176 257 N C 1.398 176.834 175.510 -0.123 0.000 1.029 257 N CA 0.623 53.614 53.050 -0.099 0.000 0.886 257 N CB -0.010 38.442 38.487 -0.059 0.000 1.057 257 N HN 0.280 nan 8.380 nan 0.000 0.437 258 I N 1.454 121.864 120.570 -0.267 0.000 2.163 258 I HA -0.236 3.934 4.170 0.000 0.000 0.243 258 I C 2.651 178.672 176.117 -0.160 0.000 1.085 258 I CA 1.079 62.233 61.300 -0.243 0.000 1.347 258 I CB -1.448 36.326 38.000 -0.377 0.000 1.044 258 I HN 0.057 nan 8.210 nan 0.000 0.408 259 S N 0.091 115.701 115.700 -0.150 0.000 2.378 259 S HA -0.301 4.169 4.470 0.000 0.000 0.221 259 S C 2.294 176.851 174.600 -0.072 0.000 1.037 259 S CA 1.984 60.126 58.200 -0.096 0.000 1.069 259 S CB -0.614 62.541 63.200 -0.075 0.000 1.006 259 S HN 0.581 nan 8.310 nan 0.000 0.423 260 H N 1.266 120.268 119.070 -0.113 0.000 2.387 260 H HA -0.081 4.475 4.556 0.000 0.000 0.299 260 H C 2.189 177.460 175.328 -0.095 0.000 1.090 260 H CA 1.931 57.918 56.048 -0.101 0.000 1.332 260 H CB -0.299 29.392 29.762 -0.118 0.000 1.386 260 H HN 0.822 nan 8.280 nan 0.000 0.516 261 E N 0.449 120.534 120.200 -0.193 0.000 2.216 261 E HA -0.056 4.294 4.350 0.000 0.000 0.192 261 E C 2.213 178.685 176.600 -0.214 0.000 0.988 261 E CA 0.461 56.726 56.400 -0.225 0.000 0.834 261 E CB -0.221 29.429 29.700 -0.083 0.000 0.772 261 E HN 0.434 nan 8.360 nan 0.000 0.479 262 L N 1.227 122.349 121.223 -0.168 0.000 2.240 262 L HA 0.037 4.378 4.340 0.000 0.000 0.211 262 L C 2.815 179.602 176.870 -0.138 0.000 1.106 262 L CA 0.951 55.713 54.840 -0.130 0.000 0.793 262 L CB -0.461 41.538 42.059 -0.100 0.000 0.927 262 L HN 0.238 nan 8.230 nan 0.000 0.446 263 R N -0.550 119.847 120.500 -0.173 0.000 2.307 263 R HA -0.004 4.336 4.340 0.000 0.000 0.199 263 R C 1.440 177.645 176.300 -0.158 0.000 1.000 263 R CA 0.807 56.820 56.100 -0.144 0.000 1.023 263 R CB -0.640 29.593 30.300 -0.112 0.000 0.908 263 R HN 0.112 nan 8.270 nan 0.000 0.473 264 T N 2.374 116.800 114.554 -0.214 0.000 2.668 264 T HA -0.010 4.340 4.350 0.000 0.000 0.262 264 T C -1.048 173.595 174.700 -0.094 0.000 1.045 264 T CA 1.341 63.344 62.100 -0.162 0.000 1.152 264 T CB -0.695 68.060 68.868 -0.188 0.000 0.864 264 T HN 0.318 nan 8.240 nan 0.000 0.419 265 P HA 0.052 nan 4.420 nan 0.000 0.219 265 P C 1.709 178.963 177.300 -0.077 0.000 1.150 265 P CA 0.594 63.653 63.100 -0.068 0.000 0.814 265 P CB -0.193 31.479 31.700 -0.046 0.000 0.787 266 L N 0.041 121.219 121.223 -0.075 0.000 2.079 266 L HA -0.126 4.214 4.340 0.000 0.000 0.210 266 L C 2.124 178.964 176.870 -0.050 0.000 1.081 266 L CA 2.150 56.952 54.840 -0.063 0.000 0.752 266 L CB -1.621 40.399 42.059 -0.064 0.000 0.896 266 L HN -0.064 nan 8.230 nan 0.000 0.433 267 T N -0.496 114.028 114.554 -0.049 0.000 2.777 267 T HA -0.117 4.233 4.350 0.000 0.000 0.266 267 T C 1.915 176.614 174.700 -0.001 0.000 1.040 267 T CA 1.207 63.291 62.100 -0.026 0.000 1.141 267 T CB -0.451 68.400 68.868 -0.029 0.000 0.868 267 T HN 0.529 nan 8.240 nan 0.000 0.444 268 A N 1.334 124.141 122.820 -0.022 0.000 1.865 268 A HA -0.055 4.265 4.320 0.000 0.000 0.217 268 A C 2.282 179.856 177.584 -0.017 0.000 1.191 268 A CA 1.338 53.361 52.037 -0.023 0.000 0.623 268 A CB -0.857 18.047 19.000 -0.161 0.000 0.826 268 A HN 0.505 nan 8.150 nan 0.000 0.444 269 I N -0.384 120.144 120.570 -0.069 0.000 2.099 269 I HA -0.314 3.857 4.170 0.000 0.000 0.239 269 I C 2.593 178.718 176.117 0.014 0.000 1.066 269 I CA 2.131 63.400 61.300 -0.052 0.000 1.324 269 I CB -0.321 37.642 38.000 -0.062 0.000 1.037 269 I HN 0.450 nan 8.210 nan 0.000 0.401 270 K N 1.405 121.807 120.400 0.004 0.000 2.097 270 K HA -0.177 4.143 4.320 0.000 0.000 0.206 270 K C 2.086 178.705 176.600 0.033 0.000 1.049 270 K CA 1.559 57.850 56.287 0.007 0.000 0.933 270 K CB -0.113 32.380 32.500 -0.012 0.000 0.717 270 K HN 0.307 nan 8.250 nan 0.000 0.442 271 A N 0.062 122.918 122.820 0.060 0.000 1.872 271 A HA -0.080 4.240 4.320 0.000 0.000 0.214 271 A C 1.877 179.482 177.584 0.035 0.000 1.187 271 A CA 1.076 53.137 52.037 0.040 0.000 0.614 271 A CB -0.803 18.216 19.000 0.033 0.000 0.826 271 A HN 0.406 nan 8.150 nan 0.000 0.442 272 Y N 0.071 120.306 120.300 -0.108 0.000 2.163 272 Y HA -0.060 4.490 4.550 0.000 0.000 0.288 272 Y C 2.984 178.888 175.900 0.008 0.000 1.136 272 Y CA 0.704 58.730 58.100 -0.123 0.000 1.147 272 Y CB -0.864 37.494 38.460 -0.170 0.000 0.987 272 Y HN 0.319 nan 8.280 nan 0.000 0.509 273 A N 0.264 123.186 122.820 0.170 0.000 1.869 273 A HA -0.276 4.044 4.320 0.000 0.000 0.218 273 A C 2.159 179.815 177.584 0.121 0.000 1.203 273 A CA 2.185 54.294 52.037 0.121 0.000 0.638 273 A CB -0.812 18.221 19.000 0.055 0.000 0.831 273 A HN 0.512 nan 8.150 nan 0.000 0.450 274 E N -1.172 119.074 120.200 0.077 0.000 2.153 274 E HA -0.138 4.212 4.350 0.000 0.000 0.194 274 E C 2.103 178.786 176.600 0.139 0.000 0.988 274 E CA 1.587 58.038 56.400 0.086 0.000 0.811 274 E CB -0.255 29.468 29.700 0.038 0.000 0.746 274 E HN 0.673 nan 8.360 nan 0.000 0.466 275 T N 1.274 115.885 114.554 0.096 0.000 2.770 275 T HA -0.075 4.275 4.350 0.000 0.000 0.263 275 T C 2.034 176.824 174.700 0.150 0.000 1.039 275 T CA 0.658 62.812 62.100 0.091 0.000 1.142 275 T CB -0.154 68.722 68.868 0.013 0.000 0.868 275 T HN 0.096 nan 8.240 nan 0.000 0.435 276 I N 0.184 120.875 120.570 0.201 0.000 2.118 276 I HA -0.266 3.905 4.170 0.000 0.000 0.241 276 I C 2.273 178.481 176.117 0.151 0.000 1.070 276 I CA 1.815 63.227 61.300 0.187 0.000 1.327 276 I CB -0.436 37.691 38.000 0.211 0.000 1.034 276 I HN 0.224 nan 8.210 nan 0.000 0.405 277 Y N 1.621 121.952 120.300 0.051 0.000 2.207 277 Y HA -0.262 4.289 4.550 0.000 0.000 0.287 277 Y C 2.010 177.924 175.900 0.023 0.000 1.156 277 Y CA 2.050 60.169 58.100 0.032 0.000 1.182 277 Y CB -0.417 38.059 38.460 0.027 0.000 0.979 277 Y HN 0.205 nan 8.280 nan 0.000 0.521 278 N N -1.326 117.451 118.700 0.128 0.000 2.336 278 N HA 0.027 4.767 4.740 0.000 0.000 0.189 278 N C -0.015 175.486 175.510 -0.014 0.000 1.113 278 N CA 0.624 53.692 53.050 0.031 0.000 0.858 278 N CB 0.269 38.821 38.487 0.109 0.000 0.970 278 N HN 0.045 nan 8.380 nan 0.000 0.471 279 S N -0.329 115.367 115.700 -0.005 0.000 3.021 279 S HA 0.217 4.688 4.470 0.000 0.000 0.252 279 S C 1.072 175.655 174.600 -0.029 0.000 0.996 279 S CA -0.323 57.871 58.200 -0.010 0.000 1.084 279 S CB 0.230 63.443 63.200 0.022 0.000 1.021 279 S HN 0.153 nan 8.310 nan 0.000 0.566 280 L N 1.229 122.420 121.223 -0.052 0.000 2.187 280 L HA -0.095 4.245 4.340 0.000 0.000 0.213 280 L C 2.549 179.387 176.870 -0.053 0.000 1.100 280 L CA 1.611 56.419 54.840 -0.053 0.000 0.765 280 L CB -0.552 41.464 42.059 -0.072 0.000 0.904 280 L HN 0.571 nan 8.230 nan 0.000 0.437 281 G N -0.543 108.225 108.800 -0.053 0.000 2.394 281 G HA2 -0.177 3.783 3.960 0.000 0.000 0.215 281 G HA3 -0.177 3.783 3.960 0.000 0.000 0.215 281 G C 1.205 176.080 174.900 -0.042 0.000 1.165 281 G CA 0.189 45.261 45.100 -0.046 0.000 0.784 281 G HN 0.307 nan 8.290 nan 0.000 0.535 282 E N -0.585 119.591 120.200 -0.040 0.000 2.476 282 E HA 0.232 4.582 4.350 0.000 0.000 0.191 282 E C -0.283 176.283 176.600 -0.057 0.000 1.064 282 E CA -0.218 56.159 56.400 -0.039 0.000 0.866 282 E CB 0.359 30.043 29.700 -0.026 0.000 0.952 282 E HN 0.144 nan 8.360 nan 0.000 0.492 283 L N 2.180 123.361 121.223 -0.069 0.000 2.305 283 L HA 0.276 4.616 4.340 0.000 0.000 0.284 283 L C -0.744 176.063 176.870 -0.104 0.000 1.013 283 L CA -1.295 53.480 54.840 -0.109 0.000 0.819 283 L CB 1.018 43.014 42.059 -0.104 0.000 1.227 283 L HN -0.017 nan 8.230 nan 0.000 0.417 284 D N 2.240 122.566 120.400 -0.124 0.000 2.210 284 D HA 0.223 4.863 4.640 0.000 0.000 0.249 284 D C 1.227 177.466 176.300 -0.103 0.000 1.078 284 D CA -0.659 53.284 54.000 -0.095 0.000 0.875 284 D CB 1.123 41.875 40.800 -0.080 0.000 1.175 284 D HN 0.315 nan 8.370 nan 0.000 0.440 285 L N 2.600 123.780 121.223 -0.071 0.000 2.082 285 L HA -0.319 4.021 4.340 0.000 0.000 0.223 285 L C 2.194 179.021 176.870 -0.072 0.000 1.086 285 L CA 2.262 57.066 54.840 -0.061 0.000 0.793 285 L CB -1.017 41.018 42.059 -0.040 0.000 0.896 285 L HN 0.682 nan 8.230 nan 0.000 0.441 286 S N -1.969 113.689 115.700 -0.071 0.000 2.359 286 S HA -0.244 4.227 4.470 0.000 0.000 0.223 286 S C 1.877 176.410 174.600 -0.111 0.000 1.039 286 S CA 2.016 60.176 58.200 -0.067 0.000 1.042 286 S CB -0.446 62.721 63.200 -0.055 0.000 0.915 286 S HN 0.712 nan 8.310 nan 0.000 0.439 287 T N 2.364 116.802 114.554 -0.194 0.000 2.788 287 T HA -0.071 4.279 4.350 0.000 0.000 0.268 287 T C 1.714 176.127 174.700 -0.479 0.000 1.044 287 T CA 1.359 63.217 62.100 -0.403 0.000 1.139 287 T CB -0.435 68.118 68.868 -0.524 0.000 0.867 287 T HN 0.329 nan 8.240 nan 0.000 0.454 288 L N 1.099 122.157 121.223 -0.276 0.000 2.046 288 L HA -0.050 4.291 4.340 0.000 0.000 0.208 288 L C 2.153 179.013 176.870 -0.017 0.000 1.077 288 L CA 1.827 56.584 54.840 -0.138 0.000 0.747 288 L CB -0.364 41.652 42.059 -0.070 0.000 0.896 288 L HN 0.084 nan 8.230 nan 0.000 0.432 289 K N -0.652 119.735 120.400 -0.023 0.000 2.103 289 K HA -0.180 4.140 4.320 0.000 0.000 0.204 289 K C 2.070 178.712 176.600 0.070 0.000 1.052 289 K CA 1.409 57.710 56.287 0.023 0.000 0.945 289 K CB -0.167 32.337 32.500 0.005 0.000 0.722 289 K HN 0.460 nan 8.250 nan 0.000 0.443 290 E N 0.692 120.936 120.200 0.073 0.000 2.051 290 E HA -0.161 4.189 4.350 0.000 0.000 0.192 290 E C 1.757 178.585 176.600 0.381 0.000 0.991 290 E CA 1.211 57.719 56.400 0.179 0.000 0.799 290 E CB -0.059 29.743 29.700 0.170 0.000 0.748 290 E HN 0.307 nan 8.360 nan 0.000 0.449 291 F N -0.131 119.912 119.950 0.154 0.000 2.186 291 F HA -0.187 4.340 4.527 0.000 0.000 0.299 291 F C 2.206 178.107 175.800 0.167 0.000 1.090 291 F CA -0.356 57.830 58.000 0.309 0.000 1.307 291 F CB 0.060 39.222 39.000 0.270 0.000 1.019 291 F HN 0.160 nan 8.300 nan 0.000 0.489 292 L N 0.926 122.314 121.223 0.275 0.000 2.046 292 L HA -0.223 4.117 4.340 0.000 0.000 0.208 292 L C 2.491 179.397 176.870 0.060 0.000 1.077 292 L CA 1.918 56.838 54.840 0.134 0.000 0.747 292 L CB -1.267 40.844 42.059 0.088 0.000 0.896 292 L HN 0.278 nan 8.230 nan 0.000 0.432 293 E N -1.718 118.517 120.200 0.058 0.000 2.285 293 E HA -0.101 4.249 4.350 0.000 0.000 0.194 293 E C 2.096 178.657 176.600 -0.066 0.000 0.997 293 E CA 0.825 57.224 56.400 -0.001 0.000 0.845 293 E CB -0.476 29.229 29.700 0.009 0.000 0.782 293 E HN 0.249 nan 8.360 nan 0.000 0.491 294 V N 2.231 122.094 119.914 -0.085 0.000 2.255 294 V HA -0.287 3.833 4.120 0.000 0.000 0.247 294 V C 2.466 178.369 176.094 -0.319 0.000 1.051 294 V CA 1.848 63.976 62.300 -0.287 0.000 1.018 294 V CB -0.455 30.987 31.823 -0.635 0.000 0.641 294 V HN 0.302 nan 8.190 nan 0.000 0.445 295 I N -0.386 120.042 120.570 -0.238 0.000 2.151 295 I HA -0.313 3.857 4.170 0.000 0.000 0.243 295 I C 2.287 178.317 176.117 -0.146 0.000 1.080 295 I CA 1.964 63.163 61.300 -0.169 0.000 1.339 295 I CB -0.399 37.568 38.000 -0.055 0.000 1.039 295 I HN 0.276 nan 8.210 nan 0.000 0.409 296 I N 0.370 120.871 120.570 -0.115 0.000 2.142 296 I HA -0.312 3.858 4.170 0.000 0.000 0.240 296 I C 2.232 178.250 176.117 -0.165 0.000 1.078 296 I CA 1.450 62.686 61.300 -0.107 0.000 1.343 296 I CB -0.627 37.331 38.000 -0.071 0.000 1.046 296 I HN 0.229 nan 8.210 nan 0.000 0.405 297 D N 0.536 120.809 120.400 -0.210 0.000 2.092 297 D HA -0.187 4.454 4.640 0.000 0.000 0.193 297 D C 2.301 178.289 176.300 -0.519 0.000 0.994 297 D CA 1.216 55.012 54.000 -0.340 0.000 0.828 297 D CB -0.300 40.309 40.800 -0.318 0.000 0.963 297 D HN 0.290 nan 8.370 nan 0.000 0.450 298 Q N 0.353 119.913 119.800 -0.400 0.000 2.135 298 Q HA -0.075 4.265 4.340 0.000 0.000 0.204 298 Q C 2.281 178.148 176.000 -0.221 0.000 0.981 298 Q CA 0.866 56.470 55.803 -0.331 0.000 0.856 298 Q CB -0.469 28.123 28.738 -0.243 0.000 0.902 298 Q HN 0.242 nan 8.270 nan 0.000 0.425 299 S N 0.958 116.551 115.700 -0.178 0.000 2.406 299 S HA -0.078 4.393 4.470 0.000 0.000 0.228 299 S C 1.634 176.174 174.600 -0.100 0.000 1.020 299 S CA 1.055 59.188 58.200 -0.113 0.000 0.965 299 S CB -0.292 62.855 63.200 -0.087 0.000 0.798 299 S HN 0.479 nan 8.310 nan 0.000 0.488 300 N N 0.908 119.522 118.700 -0.144 0.000 2.188 300 N HA -0.085 4.655 4.740 0.000 0.000 0.184 300 N C 1.608 177.105 175.510 -0.022 0.000 1.018 300 N CA 1.073 54.067 53.050 -0.094 0.000 0.858 300 N CB -0.182 38.239 38.487 -0.109 0.000 0.989 300 N HN 0.572 nan 8.380 nan 0.000 0.426 301 H N 0.235 119.245 119.070 -0.099 0.000 2.293 301 H HA -0.103 4.453 4.556 0.000 0.000 0.300 301 H C 2.064 177.329 175.328 -0.106 0.000 1.082 301 H CA 0.772 56.747 56.048 -0.121 0.000 1.308 301 H CB -0.051 29.626 29.762 -0.142 0.000 1.375 301 H HN 0.085 nan 8.280 nan 0.000 0.495 302 L N 1.474 122.713 121.223 0.026 0.000 2.079 302 L HA -0.198 4.143 4.340 0.000 0.000 0.210 302 L C 2.280 179.138 176.870 -0.020 0.000 1.081 302 L CA 1.698 56.527 54.840 -0.018 0.000 0.752 302 L CB -0.545 41.490 42.059 -0.040 0.000 0.896 302 L HN 0.292 nan 8.230 nan 0.000 0.433 303 E N -0.956 119.232 120.200 -0.019 0.000 2.077 303 E HA -0.245 4.105 4.350 0.000 0.000 0.193 303 E C 1.835 178.429 176.600 -0.010 0.000 0.989 303 E CA 1.282 57.673 56.400 -0.016 0.000 0.800 303 E CB 0.009 29.696 29.700 -0.021 0.000 0.746 303 E HN 0.566 nan 8.360 nan 0.000 0.452 304 N N 0.637 119.331 118.700 -0.011 0.000 2.120 304 N HA -0.159 4.581 4.740 0.000 0.000 0.188 304 N C 2.006 177.503 175.510 -0.021 0.000 1.024 304 N CA 0.932 53.970 53.050 -0.019 0.000 0.852 304 N CB -0.347 38.118 38.487 -0.036 0.000 1.003 304 N HN 0.243 nan 8.380 nan 0.000 0.424 305 L N 0.598 121.805 121.223 -0.027 0.000 2.046 305 L HA -0.088 4.252 4.340 0.000 0.000 0.208 305 L C 2.199 179.071 176.870 0.002 0.000 1.077 305 L CA 0.796 55.621 54.840 -0.025 0.000 0.747 305 L CB -0.429 41.603 42.059 -0.044 0.000 0.896 305 L HN 0.146 nan 8.230 nan 0.000 0.432 306 L N -0.456 120.768 121.223 0.002 0.000 2.141 306 L HA -0.175 4.165 4.340 0.000 0.000 0.209 306 L C 2.295 179.186 176.870 0.035 0.000 1.094 306 L CA 0.786 55.637 54.840 0.018 0.000 0.763 306 L CB -0.621 41.441 42.059 0.006 0.000 0.908 306 L HN 0.364 nan 8.230 nan 0.000 0.437 307 N N 0.201 118.916 118.700 0.024 0.000 2.166 307 N HA -0.223 4.517 4.740 0.000 0.000 0.186 307 N C 1.732 177.274 175.510 0.053 0.000 1.019 307 N CA 1.136 54.204 53.050 0.030 0.000 0.856 307 N CB -0.056 38.439 38.487 0.012 0.000 0.993 307 N HN 0.390 nan 8.380 nan 0.000 0.426 308 E N 0.657 120.890 120.200 0.055 0.000 2.058 308 E HA -0.106 4.244 4.350 0.000 0.000 0.194 308 E C 1.939 178.630 176.600 0.152 0.000 0.997 308 E CA 0.736 57.188 56.400 0.086 0.000 0.801 308 E CB -0.005 29.735 29.700 0.066 0.000 0.746 308 E HN 0.277 nan 8.360 nan 0.000 0.450 309 L N 0.373 121.686 121.223 0.150 0.000 2.131 309 L HA -0.188 4.152 4.340 0.000 0.000 0.210 309 L C 2.549 179.555 176.870 0.226 0.000 1.092 309 L CA 0.343 55.311 54.840 0.214 0.000 0.759 309 L CB -0.396 41.766 42.059 0.173 0.000 0.903 309 L HN 0.263 nan 8.230 nan 0.000 0.435 310 L N 0.051 121.360 121.223 0.143 0.000 1.988 310 L HA -0.184 4.157 4.340 0.000 0.000 0.207 310 L C 2.183 179.113 176.870 0.101 0.000 1.071 310 L CA 1.827 56.734 54.840 0.111 0.000 0.744 310 L CB -0.735 41.363 42.059 0.066 0.000 0.893 310 L HN 0.162 nan 8.230 nan 0.000 0.433 311 D N -0.756 119.698 120.400 0.090 0.000 2.154 311 D HA -0.323 4.318 4.640 0.000 0.000 0.190 311 D C 2.061 178.402 176.300 0.068 0.000 1.003 311 D CA 2.027 56.066 54.000 0.066 0.000 0.849 311 D CB -0.514 40.329 40.800 0.072 0.000 0.942 311 D HN 0.374 nan 8.370 nan 0.000 0.446 312 F N 2.155 122.112 119.950 0.011 0.000 2.025 312 F HA -0.325 4.203 4.527 0.000 0.000 0.297 312 F C 2.628 178.422 175.800 -0.009 0.000 1.132 312 F CA 2.865 60.859 58.000 -0.010 0.000 1.191 312 F CB -0.743 38.252 39.000 -0.009 0.000 0.963 312 F HN 0.040 nan 8.300 nan 0.000 0.481 313 S N 1.121 116.799 115.700 -0.036 0.000 2.368 313 S HA -0.314 4.157 4.470 0.000 0.000 0.226 313 S C 2.099 176.558 174.600 -0.236 0.000 1.044 313 S CA 1.477 59.588 58.200 -0.148 0.000 1.062 313 S CB -1.031 62.220 63.200 0.086 0.000 0.931 313 S HN 0.481 nan 8.310 nan 0.000 0.440 314 R N 1.091 121.517 120.500 -0.124 0.000 2.249 314 R HA 0.106 4.446 4.340 0.000 0.000 0.230 314 R C 2.094 178.304 176.300 -0.149 0.000 1.121 314 R CA 0.900 56.938 56.100 -0.103 0.000 0.997 314 R CB -0.765 29.506 30.300 -0.048 0.000 0.867 314 R HN 0.541 nan 8.270 nan 0.000 0.465 315 L N -0.642 120.430 121.223 -0.252 0.000 2.262 315 L HA 0.041 4.381 4.340 0.000 0.000 0.197 315 L C 2.022 178.699 176.870 -0.321 0.000 1.073 315 L CA 0.429 55.118 54.840 -0.252 0.000 0.800 315 L CB -0.316 41.595 42.059 -0.247 0.000 0.987 315 L HN 0.050 nan 8.230 nan 0.000 0.470 316 E N 0.627 120.476 120.200 -0.585 0.000 2.505 316 E HA -0.130 4.220 4.350 0.000 0.000 0.197 316 E C 1.294 177.736 176.600 -0.263 0.000 1.111 316 E CA 0.109 56.221 56.400 -0.479 0.000 0.887 316 E CB 0.272 29.515 29.700 -0.762 0.000 0.913 316 E HN 0.175 nan 8.360 nan 0.000 0.517 317 R N 0.184 120.555 120.500 -0.215 0.000 2.577 317 R HA 0.105 4.445 4.340 0.000 0.000 0.344 317 R C 0.165 176.411 176.300 -0.092 0.000 1.037 317 R CA -0.055 55.974 56.100 -0.118 0.000 1.102 317 R CB 0.237 30.480 30.300 -0.095 0.000 1.313 317 R HN -0.059 nan 8.270 nan 0.000 0.561 318 K N -0.436 119.902 120.400 -0.104 0.000 2.884 318 K HA -0.203 4.117 4.320 0.000 0.000 0.247 318 K C -0.304 176.261 176.600 -0.059 0.000 0.951 318 K CA 1.200 57.443 56.287 -0.074 0.000 0.706 318 K CB -1.072 31.397 32.500 -0.052 0.000 1.240 318 K HN 0.043 nan 8.250 nan 0.000 0.484 319 S N 0.660 116.321 115.700 -0.066 0.000 2.312 319 S HA 0.388 4.858 4.470 0.000 0.000 0.211 319 S C -1.022 173.550 174.600 -0.046 0.000 1.315 319 S CA -0.758 57.413 58.200 -0.049 0.000 1.267 319 S CB 0.208 63.383 63.200 -0.042 0.000 1.072 319 S HN 0.276 nan 8.310 nan 0.000 0.490 320 L N 2.353 123.549 121.223 -0.046 0.000 2.388 320 L HA 0.632 4.972 4.340 0.000 0.000 0.264 320 L C -0.299 176.549 176.870 -0.037 0.000 0.998 320 L CA -0.369 54.447 54.840 -0.039 0.000 0.817 320 L CB 2.066 44.100 42.059 -0.042 0.000 1.338 320 L HN 0.336 nan 8.230 nan 0.000 0.414 321 Q N 2.995 122.775 119.800 -0.034 0.000 2.270 321 Q HA 0.803 5.143 4.340 0.000 0.000 0.167 321 Q C -1.157 174.807 176.000 -0.060 0.000 1.023 321 Q CA -0.530 55.247 55.803 -0.043 0.000 1.070 321 Q CB 1.181 29.897 28.738 -0.036 0.000 1.504 321 Q HN 0.534 nan 8.270 nan 0.000 0.536 322 I N 0.466 120.988 120.570 -0.080 0.000 2.758 322 I HA 0.135 4.305 4.170 0.000 0.000 0.283 322 I C -1.991 174.049 176.117 -0.129 0.000 1.566 322 I CA -0.508 60.719 61.300 -0.122 0.000 1.084 322 I CB 1.679 39.532 38.000 -0.245 0.000 1.469 322 I HN 0.546 nan 8.210 nan 0.000 0.422 323 N N 6.187 124.820 118.700 -0.111 0.000 2.569 323 N HA 0.443 5.183 4.740 0.000 0.000 0.254 323 N C -0.728 174.681 175.510 -0.167 0.000 1.004 323 N CA -0.857 52.125 53.050 -0.114 0.000 0.904 323 N CB 1.524 39.969 38.487 -0.070 0.000 1.165 323 N HN 0.359 nan 8.380 nan 0.000 0.513 324 R N 0.715 121.044 120.500 -0.286 0.000 2.582 324 R HA 0.445 4.785 4.340 0.000 0.000 0.271 324 R C 0.330 176.356 176.300 -0.457 0.000 1.078 324 R CA -0.142 55.636 56.100 -0.535 0.000 1.127 324 R CB 1.019 30.634 30.300 -1.143 0.000 1.038 324 R HN 0.551 nan 8.270 nan 0.000 0.500 325 E N 0.189 120.147 120.200 -0.403 0.000 2.437 325 E HA 0.210 4.560 4.350 0.000 0.000 0.280 325 E C -1.251 175.321 176.600 -0.046 0.000 1.044 325 E CA -0.822 55.492 56.400 -0.144 0.000 0.826 325 E CB 1.330 30.980 29.700 -0.083 0.000 1.358 325 E HN 0.361 nan 8.360 nan 0.000 0.459 326 K N 1.573 122.000 120.400 0.044 0.000 2.278 326 K HA 0.264 4.584 4.320 0.000 0.000 0.289 326 K C -0.908 175.705 176.600 0.022 0.000 1.080 326 K CA -0.158 56.168 56.287 0.065 0.000 0.934 326 K CB 0.559 33.102 32.500 0.071 0.000 1.093 326 K HN 0.140 nan 8.250 nan 0.000 0.459 327 V N 1.759 121.681 119.914 0.013 0.000 2.540 327 V HA 0.143 4.263 4.120 0.000 0.000 0.302 327 V C -0.668 175.426 176.094 0.001 0.000 1.035 327 V CA -1.301 60.996 62.300 -0.006 0.000 0.873 327 V CB 1.818 33.624 31.823 -0.029 0.000 0.992 327 V HN 0.632 nan 8.190 nan 0.000 0.428 328 D N 3.930 124.329 120.400 -0.002 0.000 2.508 328 D HA 0.226 4.866 4.640 0.000 0.000 0.224 328 D C 1.043 177.341 176.300 -0.004 0.000 1.171 328 D CA -0.484 53.520 54.000 0.007 0.000 1.006 328 D CB 0.928 41.734 40.800 0.010 0.000 1.073 328 D HN 0.297 nan 8.370 nan 0.000 0.513 329 L N 1.058 122.280 121.223 -0.002 0.000 2.211 329 L HA -0.287 4.053 4.340 0.000 0.000 0.216 329 L C 1.690 178.545 176.870 -0.025 0.000 1.092 329 L CA 1.359 56.187 54.840 -0.020 0.000 0.767 329 L CB -0.390 41.668 42.059 -0.002 0.000 0.894 329 L HN 0.554 nan 8.230 nan 0.000 0.437 330 c N 0.064 118.696 118.600 0.053 0.000 2.398 330 c HA -0.216 4.354 4.570 0.000 0.000 0.276 330 c C 2.507 176.575 174.090 -0.036 0.000 1.222 330 c CA 1.326 57.734 56.329 0.132 0.000 1.746 330 c CB -1.157 41.459 42.510 0.177 0.000 2.039 330 c HN 0.833 nan 8.230 nan 0.000 0.470 331 D N 0.002 120.377 120.400 -0.042 0.000 2.213 331 D HA -0.103 4.537 4.640 0.000 0.000 0.205 331 D C 1.872 178.089 176.300 -0.138 0.000 0.961 331 D CA 0.577 54.531 54.000 -0.077 0.000 0.853 331 D CB -0.900 39.881 40.800 -0.031 0.000 0.967 331 D HN 0.446 nan 8.370 nan 0.000 0.496 332 L N 0.127 121.273 121.223 -0.129 0.000 2.447 332 L HA -0.096 4.244 4.340 0.000 0.000 0.225 332 L C 1.556 178.303 176.870 -0.205 0.000 1.148 332 L CA 0.726 55.485 54.840 -0.135 0.000 0.808 332 L CB 0.122 42.118 42.059 -0.106 0.000 0.928 332 L HN 0.034 nan 8.230 nan 0.000 0.448 333 V N -0.929 118.779 119.914 -0.343 0.000 2.374 333 V HA -0.145 3.975 4.120 0.000 0.000 0.241 333 V C 2.303 178.153 176.094 -0.406 0.000 1.034 333 V CA 1.506 63.507 62.300 -0.498 0.000 1.037 333 V CB -0.253 30.941 31.823 -1.049 0.000 0.682 333 V HN 0.417 nan 8.190 nan 0.000 0.463 334 E N 0.792 120.759 120.200 -0.390 0.000 2.072 334 E HA -0.191 4.159 4.350 0.000 0.000 0.190 334 E C 2.301 178.833 176.600 -0.113 0.000 0.982 334 E CA 1.471 57.755 56.400 -0.193 0.000 0.803 334 E CB -0.481 29.162 29.700 -0.096 0.000 0.755 334 E HN 0.412 nan 8.360 nan 0.000 0.453 335 S N -1.190 114.445 115.700 -0.108 0.000 2.462 335 S HA -0.155 4.315 4.470 0.000 0.000 0.243 335 S C 1.628 176.185 174.600 -0.072 0.000 1.003 335 S CA 1.386 59.542 58.200 -0.073 0.000 0.970 335 S CB -0.312 62.847 63.200 -0.067 0.000 0.762 335 S HN 0.440 nan 8.310 nan 0.000 0.510 336 A N -0.598 122.162 122.820 -0.100 0.000 2.324 336 A HA 0.446 4.767 4.320 0.000 0.000 0.220 336 A C 1.927 179.465 177.584 -0.076 0.000 1.209 336 A CA 0.269 52.254 52.037 -0.087 0.000 0.918 336 A CB 0.034 18.970 19.000 -0.107 0.000 0.959 336 A HN 0.382 nan 8.150 nan 0.000 0.507 337 V N 1.889 121.749 119.914 -0.089 0.000 2.302 337 V HA -0.221 3.899 4.120 0.000 0.000 0.243 337 V C 2.463 178.546 176.094 -0.018 0.000 1.036 337 V CA 2.311 64.579 62.300 -0.054 0.000 1.020 337 V CB -0.908 30.879 31.823 -0.060 0.000 0.657 337 V HN 0.914 nan 8.190 nan 0.000 0.453 338 N N 2.036 120.724 118.700 -0.019 0.000 2.166 338 N HA -0.148 4.592 4.740 0.000 0.000 0.186 338 N C 1.563 177.077 175.510 0.007 0.000 1.019 338 N CA 1.694 54.744 53.050 -0.001 0.000 0.856 338 N CB -0.549 37.936 38.487 -0.003 0.000 0.993 338 N HN 0.352 nan 8.380 nan 0.000 0.426 339 A N -0.340 122.478 122.820 -0.004 0.000 2.234 339 A HA -0.012 4.308 4.320 0.000 0.000 0.216 339 A C 1.737 179.336 177.584 0.024 0.000 1.167 339 A CA 0.868 52.907 52.037 0.003 0.000 0.698 339 A CB -0.414 18.577 19.000 -0.015 0.000 0.779 339 A HN 0.436 nan 8.150 nan 0.000 0.475 340 I N -1.967 118.624 120.570 0.035 0.000 4.139 340 I HA 0.065 4.236 4.170 0.000 0.000 0.320 340 I C 1.873 178.039 176.117 0.083 0.000 1.290 340 I CA 0.574 61.919 61.300 0.074 0.000 1.253 340 I CB -0.675 37.361 38.000 0.060 0.000 1.122 340 I HN 0.306 nan 8.210 nan 0.000 0.421 341 K N 1.506 121.937 120.400 0.051 0.000 2.127 341 K HA -0.251 4.069 4.320 0.000 0.000 0.208 341 K C 1.774 178.408 176.600 0.057 0.000 1.047 341 K CA 1.920 58.233 56.287 0.043 0.000 0.927 341 K CB 0.175 32.695 32.500 0.033 0.000 0.716 341 K HN 0.269 nan 8.250 nan 0.000 0.450 342 E N -0.427 119.822 120.200 0.081 0.000 2.000 342 E HA -0.222 4.128 4.350 0.000 0.000 0.199 342 E C 1.765 178.458 176.600 0.156 0.000 1.011 342 E CA 1.656 58.120 56.400 0.107 0.000 0.836 342 E CB -0.306 29.463 29.700 0.115 0.000 0.778 342 E HN 0.277 nan 8.360 nan 0.000 0.462 343 F N 1.311 121.261 119.950 0.001 0.000 2.147 343 F HA -0.269 4.258 4.527 0.000 0.000 0.301 343 F C 1.934 177.724 175.800 -0.017 0.000 1.084 343 F CA 1.455 59.436 58.000 -0.032 0.000 1.268 343 F CB -0.705 38.230 39.000 -0.109 0.000 1.009 343 F HN 0.022 nan 8.300 nan 0.000 0.486 344 A N -0.432 122.337 122.820 -0.086 0.000 1.835 344 A HA -0.182 4.138 4.320 0.000 0.000 0.215 344 A C 2.443 179.975 177.584 -0.087 0.000 1.199 344 A CA 2.226 54.164 52.037 -0.165 0.000 0.615 344 A CB -1.420 17.552 19.000 -0.048 0.000 0.838 344 A HN 0.399 nan 8.150 nan 0.000 0.444 345 S N 0.637 116.330 115.700 -0.013 0.000 2.374 345 S HA -0.184 4.286 4.470 0.000 0.000 0.227 345 S C 2.140 176.747 174.600 0.012 0.000 1.037 345 S CA 1.811 60.016 58.200 0.008 0.000 1.024 345 S CB -0.567 62.648 63.200 0.025 0.000 0.861 345 S HN 0.901 nan 8.310 nan 0.000 0.456 346 S N 0.333 116.056 115.700 0.039 0.000 2.595 346 S HA -0.033 4.438 4.470 0.000 0.000 0.235 346 S C 0.997 175.602 174.600 0.009 0.000 0.974 346 S CA 0.666 58.899 58.200 0.055 0.000 0.942 346 S CB -0.449 62.832 63.200 0.135 0.000 0.766 346 S HN 0.646 nan 8.310 nan 0.000 0.536 347 H N 1.249 120.220 119.070 -0.166 0.000 2.784 347 H HA 0.314 4.870 4.556 0.000 0.000 0.273 347 H C -0.285 174.966 175.328 -0.128 0.000 1.112 347 H CA -0.242 55.693 56.048 -0.187 0.000 1.162 347 H CB 0.152 29.703 29.762 -0.351 0.000 1.586 347 H HN 0.472 nan 8.280 nan 0.000 0.548 348 N N 0.908 119.599 118.700 -0.015 0.000 2.746 348 N HA -0.145 4.595 4.740 0.000 0.000 0.250 348 N C -1.023 174.484 175.510 -0.004 0.000 1.055 348 N CA 0.155 53.197 53.050 -0.014 0.000 0.699 348 N CB -1.041 37.430 38.487 -0.026 0.000 0.919 348 N HN -0.041 nan 8.380 nan 0.000 0.548 349 V N 1.421 121.330 119.914 -0.009 0.000 2.407 349 V HA 0.254 4.374 4.120 0.000 0.000 0.291 349 V C 0.409 176.516 176.094 0.022 0.000 1.018 349 V CA -0.866 61.432 62.300 -0.004 0.000 0.842 349 V CB 1.833 33.621 31.823 -0.058 0.000 0.996 349 V HN 0.318 nan 8.190 nan 0.000 0.426 350 N N 3.853 122.592 118.700 0.066 0.000 2.518 350 N HA 0.497 5.237 4.740 0.000 0.000 0.283 350 N C -1.436 174.133 175.510 0.099 0.000 1.119 350 N CA -0.289 52.807 53.050 0.078 0.000 0.983 350 N CB 1.905 40.449 38.487 0.096 0.000 1.139 350 N HN 0.395 nan 8.380 nan 0.000 0.465 351 V N 4.291 124.241 119.914 0.059 0.000 2.483 351 V HA 0.442 4.562 4.120 0.000 0.000 0.297 351 V C -0.387 175.725 176.094 0.030 0.000 1.027 351 V CA -0.623 61.712 62.300 0.057 0.000 0.855 351 V CB 1.508 33.358 31.823 0.045 0.000 0.995 351 V HN 0.567 nan 8.190 nan 0.000 0.424 352 L N 5.225 126.452 121.223 0.007 0.000 2.354 352 L HA 0.666 5.006 4.340 0.000 0.000 0.269 352 L C -1.113 175.808 176.870 0.085 0.000 1.005 352 L CA -0.570 54.256 54.840 -0.024 0.000 0.819 352 L CB 2.136 44.073 42.059 -0.204 0.000 1.311 352 L HN 0.579 nan 8.230 nan 0.000 0.423 353 F N 1.987 121.892 119.950 -0.075 0.000 2.499 353 F HA 0.574 5.101 4.527 0.000 0.000 0.333 353 F C -0.314 175.452 175.800 -0.057 0.000 1.138 353 F CA -0.504 57.462 58.000 -0.057 0.000 0.945 353 F CB 1.453 40.430 39.000 -0.038 0.000 1.181 353 F HN 0.495 nan 8.300 nan 0.000 0.435 354 E N 2.831 122.746 120.200 -0.474 0.000 2.249 354 E HA 0.712 5.062 4.350 0.000 0.000 0.263 354 E C -1.440 174.772 176.600 -0.647 0.000 0.950 354 E CA -0.689 55.412 56.400 -0.500 0.000 0.827 354 E CB 1.967 31.523 29.700 -0.240 0.000 1.220 354 E HN 0.535 nan 8.360 nan 0.000 0.411 355 S N 1.011 116.450 115.700 -0.435 0.000 2.540 355 S HA 0.391 4.861 4.470 0.000 0.000 0.275 355 S C -1.085 173.431 174.600 -0.140 0.000 1.123 355 S CA -0.780 57.248 58.200 -0.286 0.000 0.907 355 S CB 0.565 63.584 63.200 -0.302 0.000 1.081 355 S HN 0.551 nan 8.310 nan 0.000 0.476 356 N N 2.106 120.764 118.700 -0.070 0.000 2.275 356 N HA 0.275 5.016 4.740 0.000 0.000 0.236 356 N C -0.835 174.668 175.510 -0.010 0.000 1.154 356 N CA 0.115 53.147 53.050 -0.030 0.000 0.866 356 N CB 1.005 39.492 38.487 -0.001 0.000 1.093 356 N HN 0.242 nan 8.380 nan 0.000 0.515 357 V N 1.522 121.424 119.914 -0.019 0.000 3.049 357 V HA 0.401 4.521 4.120 0.000 0.000 0.309 357 V C -2.276 173.817 176.094 -0.002 0.000 1.148 357 V CA -1.730 60.572 62.300 0.003 0.000 0.990 357 V CB 3.150 34.988 31.823 0.025 0.000 1.039 357 V HN -0.013 nan 8.190 nan 0.000 0.430 358 P HA 0.057 nan 4.420 nan 0.000 0.265 358 P C -0.019 177.292 177.300 0.020 0.000 1.193 358 P CA 0.152 63.257 63.100 0.009 0.000 0.765 358 P CB 0.534 32.243 31.700 0.014 0.000 0.823 359 c N 5.048 123.660 118.600 0.019 0.000 2.353 359 c HA 0.234 4.804 4.570 0.000 0.000 0.338 359 c C -1.575 172.544 174.090 0.049 0.000 1.343 359 c CA -0.945 55.409 56.329 0.041 0.000 1.760 359 c CB -1.587 40.944 42.510 0.035 0.000 2.111 359 c HN 0.462 nan 8.230 nan 0.000 0.576 360 P HA 0.231 nan 4.420 nan 0.000 0.209 360 P C -0.334 176.989 177.300 0.038 0.000 1.872 360 P CA 0.019 63.141 63.100 0.037 0.000 1.020 360 P CB 0.030 31.746 31.700 0.027 0.000 1.813 361 V N 1.144 121.088 119.914 0.049 0.000 2.458 361 V HA 0.016 4.136 4.120 0.000 0.000 0.287 361 V C 0.985 177.100 176.094 0.036 0.000 1.009 361 V CA 0.264 62.591 62.300 0.045 0.000 1.091 361 V CB -0.068 31.791 31.823 0.061 0.000 0.960 361 V HN 0.260 nan 8.190 nan 0.000 0.476 362 E N 3.378 123.597 120.200 0.033 0.000 2.266 362 E HA 0.762 5.112 4.350 0.000 0.000 0.277 362 E C -0.094 176.528 176.600 0.037 0.000 1.018 362 E CA -0.243 56.177 56.400 0.035 0.000 0.840 362 E CB 2.087 31.808 29.700 0.036 0.000 1.082 362 E HN 0.840 nan 8.360 nan 0.000 0.395 363 A N 2.907 125.755 122.820 0.046 0.000 2.513 363 A HA 0.292 4.612 4.320 0.000 0.000 0.296 363 A C -1.827 175.817 177.584 0.101 0.000 1.052 363 A CA -0.715 51.356 52.037 0.055 0.000 0.714 363 A CB 0.812 19.818 19.000 0.011 0.000 1.279 363 A HN 0.596 nan 8.150 nan 0.000 0.397 364 Y N 4.119 124.415 120.300 -0.007 0.000 2.751 364 Y HA 0.567 5.117 4.550 0.000 0.000 0.333 364 Y C -0.533 175.384 175.900 0.027 0.000 1.122 364 Y CA -0.547 57.556 58.100 0.004 0.000 1.367 364 Y CB -0.198 38.260 38.460 -0.002 0.000 1.242 364 Y HN 0.677 nan 8.280 nan 0.000 0.505 365 I N -0.071 120.398 120.570 -0.169 0.000 3.458 365 I HA 0.414 4.584 4.170 0.000 0.000 0.316 365 I C -1.159 174.918 176.117 -0.066 0.000 1.202 365 I CA -1.256 60.015 61.300 -0.049 0.000 0.929 365 I CB 1.054 39.084 38.000 0.050 0.000 1.340 365 I HN 0.103 nan 8.210 nan 0.000 0.481 366 D N 3.009 123.511 120.400 0.170 0.000 2.380 366 D HA 0.342 4.982 4.640 0.000 0.000 0.230 366 D C -1.792 174.515 176.300 0.012 0.000 1.154 366 D CA -2.182 51.855 54.000 0.063 0.000 0.859 366 D CB 1.481 42.347 40.800 0.110 0.000 1.045 366 D HN 0.319 nan 8.370 nan 0.000 0.495 367 P HA -0.112 nan 4.420 nan 0.000 0.217 367 P C 1.235 178.509 177.300 -0.042 0.000 1.150 367 P CA 0.980 64.053 63.100 -0.046 0.000 0.832 367 P CB 0.322 31.994 31.700 -0.046 0.000 0.787 368 T N -0.103 114.433 114.554 -0.030 0.000 2.812 368 T HA -0.032 4.318 4.350 0.000 0.000 0.264 368 T C 1.917 176.604 174.700 -0.022 0.000 1.042 368 T CA 1.016 63.100 62.100 -0.027 0.000 1.140 368 T CB -0.229 68.627 68.868 -0.021 0.000 0.870 368 T HN 0.018 nan 8.240 nan 0.000 0.445 369 R N 0.812 121.310 120.500 -0.003 0.000 2.119 369 R HA 0.180 4.520 4.340 0.000 0.000 0.222 369 R C 2.275 178.554 176.300 -0.035 0.000 1.088 369 R CA 0.524 56.631 56.100 0.010 0.000 0.984 369 R CB -0.797 29.551 30.300 0.080 0.000 0.884 369 R HN 0.359 nan 8.270 nan 0.000 0.447 370 I N 0.751 121.272 120.570 -0.082 0.000 2.252 370 I HA -0.179 3.991 4.170 0.000 0.000 0.245 370 I C 2.494 178.549 176.117 -0.104 0.000 1.102 370 I CA 0.914 62.126 61.300 -0.147 0.000 1.385 370 I CB -0.913 36.975 38.000 -0.187 0.000 1.064 370 I HN 0.159 nan 8.210 nan 0.000 0.414 371 R N 0.840 121.290 120.500 -0.083 0.000 2.115 371 R HA -0.291 4.049 4.340 0.000 0.000 0.239 371 R C 2.331 178.591 176.300 -0.067 0.000 1.133 371 R CA 2.494 58.549 56.100 -0.075 0.000 0.935 371 R CB -0.459 29.804 30.300 -0.061 0.000 0.853 371 R HN 0.449 nan 8.270 nan 0.000 0.433 372 Q N -0.110 119.658 119.800 -0.053 0.000 2.133 372 Q HA -0.184 4.156 4.340 0.000 0.000 0.208 372 Q C 1.982 177.951 176.000 -0.052 0.000 0.991 372 Q CA 2.331 58.107 55.803 -0.045 0.000 0.867 372 Q CB -0.022 28.700 28.738 -0.028 0.000 0.911 372 Q HN 0.309 nan 8.270 nan 0.000 0.417 373 V N 0.408 120.286 119.914 -0.059 0.000 2.283 373 V HA -0.234 3.886 4.120 0.000 0.000 0.243 373 V C 2.301 178.347 176.094 -0.079 0.000 1.039 373 V CA 1.296 63.558 62.300 -0.063 0.000 1.016 373 V CB -0.603 31.180 31.823 -0.067 0.000 0.650 373 V HN 0.388 nan 8.190 nan 0.000 0.449 374 L N -0.218 120.954 121.223 -0.085 0.000 1.991 374 L HA -0.252 4.088 4.340 0.000 0.000 0.221 374 L C 2.291 179.113 176.870 -0.081 0.000 1.079 374 L CA 2.092 56.880 54.840 -0.088 0.000 0.778 374 L CB -0.903 41.097 42.059 -0.098 0.000 0.893 374 L HN 0.224 nan 8.230 nan 0.000 0.437 375 L N -0.784 120.395 121.223 -0.073 0.000 2.081 375 L HA -0.275 4.065 4.340 0.000 0.000 0.212 375 L C 2.396 179.225 176.870 -0.070 0.000 1.080 375 L CA 1.449 56.251 54.840 -0.063 0.000 0.754 375 L CB -0.767 41.256 42.059 -0.060 0.000 0.893 375 L HN 0.464 nan 8.230 nan 0.000 0.433 376 N N 0.660 119.312 118.700 -0.081 0.000 2.094 376 N HA -0.191 4.549 4.740 0.000 0.000 0.191 376 N C 1.752 177.184 175.510 -0.130 0.000 1.023 376 N CA 1.733 54.725 53.050 -0.096 0.000 0.857 376 N CB -0.075 38.354 38.487 -0.097 0.000 1.013 376 N HN 0.294 nan 8.380 nan 0.000 0.426 377 L N -0.304 120.819 121.223 -0.167 0.000 2.145 377 L HA 0.059 4.400 4.340 0.000 0.000 0.201 377 L C 2.434 179.239 176.870 -0.110 0.000 1.075 377 L CA 0.271 54.968 54.840 -0.238 0.000 0.773 377 L CB -0.603 41.275 42.059 -0.302 0.000 0.936 377 L HN 0.001 nan 8.230 nan 0.000 0.451 378 L N 0.357 121.543 121.223 -0.062 0.000 2.021 378 L HA -0.290 4.050 4.340 0.000 0.000 0.215 378 L C 2.582 179.463 176.870 0.019 0.000 1.074 378 L CA 1.494 56.327 54.840 -0.012 0.000 0.760 378 L CB -0.755 41.298 42.059 -0.010 0.000 0.889 378 L HN 0.394 nan 8.230 nan 0.000 0.433 379 N N -0.203 118.509 118.700 0.021 0.000 2.058 379 N HA -0.178 4.562 4.740 0.000 0.000 0.191 379 N C 1.594 177.156 175.510 0.088 0.000 1.037 379 N CA 1.445 54.549 53.050 0.090 0.000 0.848 379 N CB -0.292 38.198 38.487 0.006 0.000 1.021 379 N HN 0.432 nan 8.380 nan 0.000 0.422 380 N N 0.746 119.476 118.700 0.051 0.000 2.223 380 N HA -0.096 4.645 4.740 0.000 0.000 0.185 380 N C 1.798 177.429 175.510 0.202 0.000 1.016 380 N CA 0.879 54.042 53.050 0.188 0.000 0.863 380 N CB -0.504 38.059 38.487 0.126 0.000 0.983 380 N HN 0.291 nan 8.380 nan 0.000 0.429 381 G N 1.051 109.898 108.800 0.078 0.000 2.440 381 G HA2 -0.173 3.787 3.960 0.000 0.000 0.218 381 G HA3 -0.173 3.787 3.960 0.000 0.000 0.218 381 G C 1.738 176.652 174.900 0.023 0.000 1.154 381 G CA 0.837 45.978 45.100 0.068 0.000 0.767 381 G HN 0.182 nan 8.290 nan 0.000 0.552 382 V N 0.642 120.528 119.914 -0.046 0.000 2.278 382 V HA -0.023 4.097 4.120 0.000 0.000 0.238 382 V C 2.511 178.438 176.094 -0.278 0.000 1.039 382 V CA 1.882 64.050 62.300 -0.219 0.000 1.017 382 V CB -0.623 30.930 31.823 -0.450 0.000 0.657 382 V HN 0.380 nan 8.190 nan 0.000 0.462 383 K N -0.317 119.930 120.400 -0.256 0.000 2.163 383 K HA -0.233 4.087 4.320 0.000 0.000 0.210 383 K C -0.099 176.218 176.600 -0.472 0.000 1.048 383 K CA 1.865 57.942 56.287 -0.350 0.000 0.928 383 K CB -0.181 32.122 32.500 -0.328 0.000 0.716 383 K HN 0.522 nan 8.250 nan 0.000 0.459 384 Y N 0.506 120.793 120.300 -0.022 0.000 2.356 384 Y HA 0.263 4.813 4.550 0.000 0.000 0.334 384 Y C -0.296 175.598 175.900 -0.010 0.000 0.958 384 Y CA -0.698 57.403 58.100 0.001 0.000 1.196 384 Y CB 1.714 40.182 38.460 0.014 0.000 1.137 384 Y HN -0.004 nan 8.280 nan 0.000 0.485 385 S N 1.399 117.164 115.700 0.109 0.000 2.625 385 S HA 0.407 4.877 4.470 0.000 0.000 0.271 385 S C -1.266 173.362 174.600 0.046 0.000 1.161 385 S CA -1.517 56.716 58.200 0.055 0.000 0.820 385 S CB 1.637 64.841 63.200 0.008 0.000 1.137 385 S HN 0.380 nan 8.310 nan 0.000 0.470 386 K N 1.387 121.797 120.400 0.016 0.000 2.453 386 K HA 0.055 4.375 4.320 0.000 0.000 0.280 386 K C 0.355 176.961 176.600 0.009 0.000 1.045 386 K CA -0.102 56.192 56.287 0.011 0.000 1.059 386 K CB 0.363 32.857 32.500 -0.010 0.000 0.901 386 K HN 0.465 nan 8.250 nan 0.000 0.475 387 K N 1.852 122.261 120.400 0.015 0.000 2.519 387 K HA -0.107 4.214 4.320 0.000 0.000 0.196 387 K C -0.021 176.573 176.600 -0.010 0.000 1.041 387 K CA 0.775 57.065 56.287 0.006 0.000 0.954 387 K CB 0.038 32.545 32.500 0.012 0.000 0.774 387 K HN 0.449 nan 8.250 nan 0.000 0.480 388 D N -0.461 119.934 120.400 -0.008 0.000 2.318 388 D HA 0.400 5.040 4.640 0.000 0.000 0.233 388 D C -1.720 174.573 176.300 -0.011 0.000 1.348 388 D CA -0.130 53.863 54.000 -0.013 0.000 0.983 388 D CB 0.933 41.727 40.800 -0.010 0.000 1.416 388 D HN 0.040 nan 8.370 nan 0.000 0.558 389 A N 3.365 126.177 122.820 -0.014 0.000 2.589 389 A HA 0.685 5.005 4.320 0.000 0.000 0.296 389 A C -2.411 175.168 177.584 -0.008 0.000 1.062 389 A CA -0.944 51.086 52.037 -0.013 0.000 0.686 389 A CB 1.986 20.973 19.000 -0.022 0.000 1.282 389 A HN 0.251 nan 8.150 nan 0.000 0.404 390 P HA 0.096 nan 4.420 nan 0.000 0.245 390 P C 0.321 177.633 177.300 0.020 0.000 1.199 390 P CA 0.728 63.834 63.100 0.009 0.000 0.807 390 P CB 0.485 32.191 31.700 0.011 0.000 1.002 391 D N 0.998 121.405 120.400 0.012 0.000 2.277 391 D HA -0.041 4.599 4.640 0.000 0.000 0.208 391 D C 0.582 176.891 176.300 0.015 0.000 0.962 391 D CA 0.399 54.412 54.000 0.022 0.000 0.865 391 D CB 0.013 40.811 40.800 -0.004 0.000 0.939 391 D HN 0.314 nan 8.370 nan 0.000 0.510 392 K N 0.455 120.841 120.400 -0.023 0.000 2.298 392 K HA 0.259 4.580 4.320 0.000 0.000 0.280 392 K C -0.434 176.170 176.600 0.007 0.000 1.032 392 K CA -0.421 55.812 56.287 -0.090 0.000 0.958 392 K CB 0.702 33.157 32.500 -0.075 0.000 0.978 392 K HN -0.009 nan 8.250 nan 0.000 0.472 393 Y N -1.655 118.647 120.300 0.004 0.000 2.728 393 Y HA 0.636 5.187 4.550 0.000 0.000 0.330 393 Y C -1.591 174.312 175.900 0.004 0.000 1.234 393 Y CA -1.643 56.458 58.100 0.002 0.000 1.070 393 Y CB 0.977 39.441 38.460 0.007 0.000 1.300 393 Y HN 0.184 nan 8.280 nan 0.000 0.467 394 V N 1.939 122.084 119.914 0.385 0.000 2.482 394 V HA 0.446 4.566 4.120 0.000 0.000 0.295 394 V C -0.713 175.545 176.094 0.273 0.000 1.026 394 V CA -1.019 61.447 62.300 0.276 0.000 0.856 394 V CB 1.366 33.258 31.823 0.114 0.000 1.001 394 V HN 0.753 nan 8.190 nan 0.000 0.424 395 K N 3.425 123.996 120.400 0.286 0.000 2.244 395 K HA 0.750 5.070 4.320 0.000 0.000 0.260 395 K C -1.310 175.348 176.600 0.096 0.000 0.951 395 K CA -0.537 55.818 56.287 0.113 0.000 0.826 395 K CB 2.114 34.615 32.500 0.001 0.000 1.108 395 K HN 0.481 nan 8.250 nan 0.000 0.433 396 V N 6.186 126.171 119.914 0.117 0.000 2.370 396 V HA 0.377 4.497 4.120 0.000 0.000 0.279 396 V C -0.135 176.072 176.094 0.189 0.000 1.029 396 V CA -0.673 61.718 62.300 0.153 0.000 0.870 396 V CB 1.196 33.127 31.823 0.181 0.000 0.984 396 V HN 0.658 nan 8.190 nan 0.000 0.451 397 I N 6.022 126.651 120.570 0.099 0.000 2.362 397 I HA 0.398 4.568 4.170 0.000 0.000 0.289 397 I C -0.586 175.592 176.117 0.103 0.000 0.994 397 I CA -0.615 60.718 61.300 0.054 0.000 1.158 397 I CB 1.715 39.721 38.000 0.009 0.000 1.315 397 I HN 0.422 nan 8.210 nan 0.000 0.451 398 L N 6.933 128.239 121.223 0.137 0.000 2.309 398 L HA 0.668 5.009 4.340 0.000 0.000 0.282 398 L C -1.016 175.905 176.870 0.084 0.000 1.036 398 L CA 0.453 55.388 54.840 0.159 0.000 0.806 398 L CB 1.202 43.450 42.059 0.315 0.000 1.220 398 L HN 0.494 nan 8.230 nan 0.000 0.429 399 D N 2.184 122.637 120.400 0.088 0.000 2.803 399 D HA 0.282 4.923 4.640 0.000 0.000 0.218 399 D C -1.476 174.880 176.300 0.093 0.000 1.245 399 D CA -0.320 53.731 54.000 0.085 0.000 0.821 399 D CB 1.837 42.700 40.800 0.104 0.000 1.626 399 D HN 0.669 nan 8.370 nan 0.000 0.487 400 E N 1.611 121.862 120.200 0.086 0.000 2.174 400 E HA 0.526 4.876 4.350 0.000 0.000 0.282 400 E C -0.507 176.171 176.600 0.131 0.000 0.992 400 E CA -0.709 55.746 56.400 0.091 0.000 0.803 400 E CB 1.980 31.721 29.700 0.067 0.000 1.090 400 E HN 0.039 nan 8.360 nan 0.000 0.396 401 K N 2.249 122.763 120.400 0.190 0.000 2.550 401 K HA 0.142 4.462 4.320 0.000 0.000 0.252 401 K C -1.571 175.236 176.600 0.346 0.000 0.943 401 K CA -0.444 55.984 56.287 0.236 0.000 0.806 401 K CB 0.935 33.588 32.500 0.255 0.000 1.289 401 K HN 0.405 nan 8.250 nan 0.000 0.435 402 D N 3.284 123.835 120.400 0.251 0.000 2.800 402 D HA -0.158 4.482 4.640 0.000 0.000 0.232 402 D C 0.542 177.032 176.300 0.317 0.000 1.137 402 D CA 1.723 55.879 54.000 0.259 0.000 0.718 402 D CB -1.371 39.574 40.800 0.242 0.000 1.084 402 D HN 1.121 nan 8.370 nan 0.000 0.432 403 G N -1.203 107.726 108.800 0.215 0.000 2.180 403 G HA2 -0.135 3.826 3.960 0.000 0.000 0.263 403 G HA3 -0.135 3.826 3.960 0.000 0.000 0.263 403 G C 0.626 175.616 174.900 0.150 0.000 0.989 403 G CA 0.941 46.139 45.100 0.163 0.000 0.692 403 G HN 1.032 nan 8.290 nan 0.000 0.526 404 G N -1.926 106.986 108.800 0.186 0.000 2.714 404 G HA2 0.812 4.772 3.960 0.000 0.000 0.292 404 G HA3 0.812 4.772 3.960 0.000 0.000 0.292 404 G C -0.504 174.337 174.900 -0.098 0.000 1.308 404 G CA -0.001 45.027 45.100 -0.120 0.000 0.964 404 G HN 1.089 nan 8.290 nan 0.000 0.484 405 V N -0.394 119.371 119.914 -0.248 0.000 2.472 405 V HA 0.656 4.776 4.120 0.000 0.000 0.290 405 V C -0.377 175.661 176.094 -0.094 0.000 1.037 405 V CA -0.871 61.367 62.300 -0.104 0.000 0.908 405 V CB 1.259 33.032 31.823 -0.084 0.000 0.985 405 V HN 0.664 nan 8.190 nan 0.000 0.454 406 L N 5.812 127.075 121.223 0.067 0.000 2.342 406 L HA 0.667 5.008 4.340 0.000 0.000 0.276 406 L C -0.664 176.265 176.870 0.099 0.000 0.997 406 L CA 0.104 55.036 54.840 0.154 0.000 0.838 406 L CB 0.801 43.042 42.059 0.305 0.000 1.224 406 L HN 0.596 nan 8.230 nan 0.000 0.416 407 I N 5.960 126.560 120.570 0.050 0.000 2.385 407 I HA 0.478 4.648 4.170 0.000 0.000 0.294 407 I C -0.267 175.843 176.117 -0.011 0.000 0.988 407 I CA -0.529 60.788 61.300 0.029 0.000 1.265 407 I CB 1.766 39.765 38.000 -0.001 0.000 1.388 407 I HN 0.642 nan 8.210 nan 0.000 0.480 408 I N 5.840 126.388 120.570 -0.038 0.000 2.582 408 I HA 0.519 4.689 4.170 0.000 0.000 0.292 408 I C -1.497 174.553 176.117 -0.112 0.000 1.066 408 I CA -0.651 60.543 61.300 -0.175 0.000 1.053 408 I CB 2.063 39.876 38.000 -0.313 0.000 1.241 408 I HN 0.225 nan 8.210 nan 0.000 0.421 409 V N 6.806 126.653 119.914 -0.112 0.000 2.304 409 V HA 0.365 4.485 4.120 0.000 0.000 0.278 409 V C -0.106 175.999 176.094 0.018 0.000 1.018 409 V CA -0.417 61.878 62.300 -0.008 0.000 0.814 409 V CB 1.073 32.906 31.823 0.015 0.000 1.021 409 V HN 0.763 nan 8.190 nan 0.000 0.440 410 E N 3.625 123.845 120.200 0.033 0.000 2.216 410 E HA 0.510 4.860 4.350 0.000 0.000 0.279 410 E C -1.058 175.616 176.600 0.124 0.000 0.997 410 E CA -0.571 55.865 56.400 0.060 0.000 0.817 410 E CB 1.315 31.067 29.700 0.086 0.000 1.096 410 E HN 0.906 nan 8.360 nan 0.000 0.393 411 D N 1.357 121.791 120.400 0.057 0.000 2.671 411 D HA 0.209 4.849 4.640 0.000 0.000 0.232 411 D C -0.803 175.422 176.300 -0.124 0.000 1.114 411 D CA -0.786 53.203 54.000 -0.019 0.000 0.858 411 D CB 1.159 41.978 40.800 0.032 0.000 1.544 411 D HN 0.386 nan 8.370 nan 0.000 0.471 412 N N 0.490 119.014 118.700 -0.292 0.000 2.279 412 N HA 0.283 5.023 4.740 0.000 0.000 0.226 412 N C 0.812 176.234 175.510 -0.146 0.000 1.126 412 N CA -0.609 52.284 53.050 -0.262 0.000 0.846 412 N CB 1.203 39.424 38.487 -0.444 0.000 1.050 412 N HN 0.495 nan 8.380 nan 0.000 0.502 413 G N 0.707 109.458 108.800 -0.081 0.000 2.580 413 G HA2 0.370 4.330 3.960 0.000 0.000 0.225 413 G HA3 0.370 4.330 3.960 0.000 0.000 0.225 413 G C 0.296 175.199 174.900 0.005 0.000 1.521 413 G CA -0.368 44.724 45.100 -0.013 0.000 1.068 413 G HN 0.067 nan 8.290 nan 0.000 0.564 414 I N -0.434 120.161 120.570 0.042 0.000 3.562 414 I HA 0.629 4.799 4.170 0.000 0.000 0.285 414 I C 1.164 177.294 176.117 0.021 0.000 1.211 414 I CA 0.044 61.364 61.300 0.034 0.000 0.887 414 I CB 0.698 38.728 38.000 0.051 0.000 1.581 414 I HN 0.606 nan 8.210 nan 0.000 0.735 415 G N -0.073 108.733 108.800 0.009 0.000 3.243 415 G HA2 0.786 4.747 3.960 0.000 0.000 0.248 415 G HA3 0.786 4.747 3.960 0.000 0.000 0.248 415 G C -1.472 173.415 174.900 -0.021 0.000 1.267 415 G CA -0.519 44.576 45.100 -0.007 0.000 0.906 415 G HN 0.343 nan 8.290 nan 0.000 0.592 416 I N 0.794 121.347 120.570 -0.027 0.000 2.582 416 I HA 0.389 4.559 4.170 0.000 0.000 0.292 416 I C -2.476 173.619 176.117 -0.037 0.000 1.066 416 I CA -1.950 59.324 61.300 -0.043 0.000 1.053 416 I CB 2.491 40.454 38.000 -0.062 0.000 1.241 416 I HN 0.108 nan 8.210 nan 0.000 0.421 417 P HA 0.049 nan 4.420 nan 0.000 0.262 417 P C -0.064 177.178 177.300 -0.096 0.000 1.182 417 P CA 0.145 63.237 63.100 -0.013 0.000 0.761 417 P CB 0.557 32.298 31.700 0.069 0.000 0.795 418 D N 1.057 121.457 120.400 0.001 0.000 2.228 418 D HA -0.208 4.433 4.640 0.000 0.000 0.203 418 D C 1.607 177.903 176.300 -0.007 0.000 0.988 418 D CA 1.169 55.170 54.000 0.001 0.000 0.864 418 D CB -0.495 40.327 40.800 0.037 0.000 0.928 418 D HN 0.614 nan 8.370 nan 0.000 0.469 419 H N -0.919 118.171 119.070 0.033 0.000 2.568 419 H HA 0.150 4.707 4.556 0.000 0.000 0.281 419 H C 0.881 176.228 175.328 0.032 0.000 1.028 419 H CA 1.326 57.393 56.048 0.033 0.000 1.199 419 H CB 0.162 29.949 29.762 0.041 0.000 1.352 419 H HN 0.157 nan 8.280 nan 0.000 0.605 420 A N 1.176 123.788 122.820 -0.346 0.000 2.606 420 A HA 0.070 4.391 4.320 0.000 0.000 0.230 420 A C 1.817 179.321 177.584 -0.132 0.000 1.279 420 A CA 0.008 51.889 52.037 -0.260 0.000 1.010 420 A CB 0.133 18.958 19.000 -0.292 0.000 1.271 420 A HN 0.375 nan 8.150 nan 0.000 0.584 421 K N -0.123 120.226 120.400 -0.085 0.000 2.664 421 K HA -0.005 4.315 4.320 0.000 0.000 0.193 421 K C -0.246 176.410 176.600 0.093 0.000 1.028 421 K CA 1.484 57.769 56.287 -0.004 0.000 1.005 421 K CB -0.031 32.467 32.500 -0.003 0.000 0.815 421 K HN 0.173 nan 8.250 nan 0.000 0.496 422 D N -0.078 120.366 120.400 0.072 0.000 2.497 422 D HA 0.041 4.681 4.640 0.000 0.000 0.256 422 D C 1.046 177.403 176.300 0.096 0.000 1.273 422 D CA -0.090 54.016 54.000 0.177 0.000 0.812 422 D CB 0.266 41.121 40.800 0.091 0.000 1.190 422 D HN 0.168 nan 8.370 nan 0.000 0.524 423 R N 1.178 121.620 120.500 -0.095 0.000 2.235 423 R HA 0.042 4.382 4.340 0.000 0.000 0.213 423 R C 2.221 178.266 176.300 -0.425 0.000 1.059 423 R CA 0.498 56.372 56.100 -0.378 0.000 0.997 423 R CB -0.070 29.822 30.300 -0.680 0.000 0.884 423 R HN 0.230 nan 8.270 nan 0.000 0.462 424 I N -2.997 117.510 120.570 -0.105 0.000 3.176 424 I HA -0.053 4.117 4.170 0.000 0.000 0.275 424 I C 0.727 176.810 176.117 -0.056 0.000 1.298 424 I CA 1.056 62.370 61.300 0.023 0.000 1.445 424 I CB -0.097 37.876 38.000 -0.046 0.000 1.075 424 I HN -0.045 nan 8.210 nan 0.000 0.482 425 F N 1.905 121.890 119.950 0.059 0.000 2.731 425 F HA 0.210 4.737 4.527 0.000 0.000 0.298 425 F C 1.292 177.124 175.800 0.054 0.000 1.106 425 F CA -0.484 57.565 58.000 0.081 0.000 1.329 425 F CB 0.256 39.309 39.000 0.089 0.000 1.100 425 F HN 0.175 nan 8.300 nan 0.000 0.592 426 E N 1.290 121.599 120.200 0.182 0.000 2.313 426 E HA 0.185 4.535 4.350 0.000 0.000 0.272 426 E C -0.452 176.191 176.600 0.072 0.000 1.038 426 E CA -0.894 55.574 56.400 0.113 0.000 0.863 426 E CB 0.369 30.113 29.700 0.074 0.000 1.060 426 E HN 0.247 nan 8.360 nan 0.000 0.402 427 Q N 1.896 121.668 119.800 -0.046 0.000 2.289 427 Q HA 0.053 4.393 4.340 0.000 0.000 0.273 427 Q C -0.823 174.901 176.000 -0.460 0.000 1.029 427 Q CA -0.283 55.329 55.803 -0.318 0.000 0.896 427 Q CB -0.098 28.392 28.738 -0.413 0.000 1.182 427 Q HN 0.788 nan 8.270 nan 0.000 0.385 428 F N -1.169 118.736 119.950 -0.075 0.000 2.255 428 F HA -0.220 4.307 4.527 0.000 0.000 0.393 428 F C -0.373 175.455 175.800 0.047 0.000 0.566 428 F CA 0.117 58.072 58.000 -0.076 0.000 1.777 428 F CB -2.263 36.648 39.000 -0.148 0.000 2.402 428 F HN 0.718 nan 8.300 nan 0.000 0.264 429 Y N 3.973 124.345 120.300 0.120 0.000 2.359 429 Y HA 0.589 5.139 4.550 0.000 0.000 0.334 429 Y C 0.809 176.750 175.900 0.070 0.000 1.058 429 Y CA -0.224 57.934 58.100 0.097 0.000 1.244 429 Y CB 0.518 39.020 38.460 0.070 0.000 1.187 429 Y HN -0.017 nan 8.280 nan 0.000 0.510 430 R N 3.513 123.790 120.500 -0.372 0.000 2.807 430 R HA 0.582 4.922 4.340 0.000 0.000 0.276 430 R C -1.578 174.519 176.300 -0.338 0.000 0.979 430 R CA -1.356 54.628 56.100 -0.194 0.000 0.928 430 R CB 1.963 32.222 30.300 -0.069 0.000 1.191 430 R HN 0.368 nan 8.270 nan 0.000 0.471 431 V N 2.333 122.185 119.914 -0.103 0.000 2.368 431 V HA 0.024 4.144 4.120 0.000 0.000 0.266 431 V C 0.140 176.240 176.094 0.009 0.000 1.045 431 V CA -0.281 61.995 62.300 -0.040 0.000 0.899 431 V CB 0.911 32.730 31.823 -0.007 0.000 1.006 431 V HN 0.617 nan 8.190 nan 0.000 0.470 432 D N 3.887 124.293 120.400 0.010 0.000 2.351 432 D HA 0.305 4.945 4.640 0.000 0.000 0.251 432 D C -0.304 176.047 176.300 0.085 0.000 1.137 432 D CA 0.480 54.518 54.000 0.064 0.000 0.879 432 D CB 1.495 42.321 40.800 0.044 0.000 1.181 432 D HN 0.577 nan 8.370 nan 0.000 0.448 433 S N 1.223 116.984 115.700 0.103 0.000 2.543 433 S HA 0.174 4.644 4.470 0.000 0.000 0.274 433 S C 0.764 175.415 174.600 0.085 0.000 1.149 433 S CA -0.141 58.112 58.200 0.088 0.000 0.866 433 S CB 1.122 64.380 63.200 0.097 0.000 1.111 433 S HN 0.411 nan 8.310 nan 0.000 0.457 434 S N 3.220 118.947 115.700 0.044 0.000 2.453 434 S HA -0.045 4.425 4.470 0.000 0.000 0.231 434 S C 1.667 176.305 174.600 0.064 0.000 1.005 434 S CA 0.896 59.112 58.200 0.026 0.000 0.949 434 S CB -0.403 62.794 63.200 -0.005 0.000 0.774 434 S HN 0.684 nan 8.310 nan 0.000 0.510 435 L N 1.955 123.221 121.223 0.073 0.000 2.240 435 L HA 0.271 4.611 4.340 0.000 0.000 0.211 435 L C 0.274 177.210 176.870 0.110 0.000 1.106 435 L CA 1.302 56.190 54.840 0.080 0.000 0.793 435 L CB -0.327 41.775 42.059 0.072 0.000 0.927 435 L HN 0.267 nan 8.230 nan 0.000 0.446 436 T N -0.860 113.778 114.554 0.139 0.000 3.418 436 T HA 0.144 4.494 4.350 0.000 0.000 0.315 436 T C -0.496 174.321 174.700 0.195 0.000 1.447 436 T CA -0.206 61.995 62.100 0.168 0.000 1.641 436 T CB 0.138 69.138 68.868 0.220 0.000 0.904 436 T HN 0.223 nan 8.240 nan 0.000 0.640 437 Y N 1.961 122.276 120.300 0.024 0.000 2.467 437 Y HA 0.240 4.790 4.550 0.000 0.000 0.259 437 Y C 2.008 177.880 175.900 -0.047 0.000 1.084 437 Y CA 0.028 58.121 58.100 -0.012 0.000 1.275 437 Y CB 0.712 39.158 38.460 -0.022 0.000 1.208 437 Y HN 0.367 nan 8.280 nan 0.000 0.511 438 E N 0.413 120.569 120.200 -0.074 0.000 2.435 438 E HA 0.024 4.375 4.350 0.000 0.000 0.195 438 E C -0.139 176.395 176.600 -0.110 0.000 1.029 438 E CA 0.351 56.669 56.400 -0.137 0.000 0.865 438 E CB -0.305 29.387 29.700 -0.013 0.000 0.833 438 E HN 0.180 nan 8.360 nan 0.000 0.510 439 V N 4.772 124.634 119.914 -0.085 0.000 2.572 439 V HA 0.138 4.259 4.120 0.000 0.000 0.291 439 V C -1.901 174.159 176.094 -0.057 0.000 1.039 439 V CA -1.103 61.153 62.300 -0.073 0.000 1.055 439 V CB 0.994 32.748 31.823 -0.114 0.000 0.969 439 V HN 0.249 nan 8.190 nan 0.000 0.482 440 P HA 0.528 nan 4.420 nan 0.000 0.280 440 P C -0.234 177.063 177.300 -0.006 0.000 1.244 440 P CA 0.073 63.201 63.100 0.047 0.000 0.784 440 P CB 1.526 33.237 31.700 0.019 0.000 0.913 441 G N 0.477 109.291 108.800 0.023 0.000 2.601 441 G HA2 0.439 4.399 3.960 0.000 0.000 0.291 441 G HA3 0.439 4.399 3.960 0.000 0.000 0.291 441 G C -0.027 174.909 174.900 0.061 0.000 1.456 441 G CA -0.423 44.701 45.100 0.039 0.000 0.804 441 G HN 0.334 nan 8.290 nan 0.000 0.499 442 T N -1.135 113.475 114.554 0.094 0.000 3.026 442 T HA 0.404 4.754 4.350 0.000 0.000 0.245 442 T C 1.757 176.599 174.700 0.237 0.000 1.004 442 T CA 1.110 63.316 62.100 0.176 0.000 1.069 442 T CB 0.474 69.448 68.868 0.176 0.000 1.005 442 T HN 2.313 nan 8.240 nan 0.000 0.472 443 G N 1.181 110.069 108.800 0.148 0.000 2.137 443 G HA2 -0.191 3.769 3.960 0.000 0.000 0.237 443 G HA3 -0.191 3.769 3.960 0.000 0.000 0.237 443 G C 0.431 175.370 174.900 0.064 0.000 1.002 443 G CA 0.332 45.509 45.100 0.128 0.000 0.702 443 G HN 0.401 nan 8.290 nan 0.000 0.515 444 L N -0.127 121.120 121.223 0.039 0.000 2.547 444 L HA 0.405 4.746 4.340 0.000 0.000 0.218 444 L C 2.922 179.807 176.870 0.026 0.000 1.048 444 L CA 1.872 56.695 54.840 -0.029 0.000 0.859 444 L CB -1.049 40.978 42.059 -0.053 0.000 1.128 444 L HN 0.272 nan 8.230 nan 0.000 0.483 445 G N 0.711 109.526 108.800 0.026 0.000 2.808 445 G HA2 -0.348 3.612 3.960 0.000 0.000 0.225 445 G HA3 -0.348 3.612 3.960 0.000 0.000 0.225 445 G C 1.605 176.498 174.900 -0.011 0.000 1.210 445 G CA 1.704 46.805 45.100 0.003 0.000 0.777 445 G HN 0.302 nan 8.290 nan 0.000 0.640 446 L N 0.617 121.812 121.223 -0.046 0.000 2.141 446 L HA -0.014 4.326 4.340 0.000 0.000 0.209 446 L C 3.400 180.316 176.870 0.077 0.000 1.094 446 L CA 0.915 55.712 54.840 -0.071 0.000 0.763 446 L CB -0.322 41.580 42.059 -0.262 0.000 0.908 446 L HN 0.391 nan 8.230 nan 0.000 0.437 447 A N 0.138 123.007 122.820 0.081 0.000 1.968 447 A HA -0.122 4.198 4.320 0.000 0.000 0.217 447 A C 2.121 179.775 177.584 0.117 0.000 1.169 447 A CA 1.123 53.234 52.037 0.124 0.000 0.638 447 A CB -0.468 18.579 19.000 0.078 0.000 0.812 447 A HN 0.347 nan 8.150 nan 0.000 0.446 448 I N -0.111 120.520 120.570 0.102 0.000 2.252 448 I HA -0.213 3.958 4.170 0.000 0.000 0.245 448 I C 2.563 178.724 176.117 0.074 0.000 1.102 448 I CA 1.722 63.075 61.300 0.087 0.000 1.385 448 I CB -0.708 37.341 38.000 0.083 0.000 1.064 448 I HN 0.238 nan 8.210 nan 0.000 0.414 449 T N 0.780 115.378 114.554 0.073 0.000 2.652 449 T HA -0.260 4.090 4.350 0.000 0.000 0.267 449 T C 1.894 176.671 174.700 0.128 0.000 1.039 449 T CA 1.675 63.820 62.100 0.075 0.000 1.153 449 T CB -0.299 68.603 68.868 0.056 0.000 0.863 449 T HN 0.338 nan 8.240 nan 0.000 0.428 450 K N 1.092 121.612 120.400 0.199 0.000 1.991 450 K HA -0.241 4.079 4.320 0.000 0.000 0.212 450 K C 2.365 179.040 176.600 0.126 0.000 1.049 450 K CA 1.957 58.364 56.287 0.201 0.000 0.932 450 K CB -0.204 32.445 32.500 0.248 0.000 0.717 450 K HN 0.209 nan 8.250 nan 0.000 0.441 451 E N 0.690 120.951 120.200 0.102 0.000 2.070 451 E HA -0.186 4.164 4.350 0.000 0.000 0.197 451 E C 1.937 178.587 176.600 0.084 0.000 1.004 451 E CA 1.922 58.363 56.400 0.068 0.000 0.805 451 E CB -0.177 29.542 29.700 0.032 0.000 0.744 451 E HN 0.415 nan 8.360 nan 0.000 0.451 452 I N -0.540 120.085 120.570 0.091 0.000 2.163 452 I HA -0.305 3.865 4.170 0.000 0.000 0.243 452 I C 2.208 178.447 176.117 0.204 0.000 1.085 452 I CA 0.881 62.259 61.300 0.130 0.000 1.347 452 I CB -0.306 37.745 38.000 0.085 0.000 1.044 452 I HN 0.052 nan 8.210 nan 0.000 0.408 453 V N 0.377 120.367 119.914 0.125 0.000 2.307 453 V HA -0.256 3.864 4.120 0.000 0.000 0.245 453 V C 2.330 178.526 176.094 0.169 0.000 1.045 453 V CA 1.879 64.248 62.300 0.115 0.000 1.024 453 V CB -0.641 31.242 31.823 0.100 0.000 0.651 453 V HN 0.420 nan 8.190 nan 0.000 0.449 454 E N -0.166 120.119 120.200 0.142 0.000 2.265 454 E HA -0.137 4.213 4.350 0.000 0.000 0.196 454 E C 2.092 178.761 176.600 0.114 0.000 0.996 454 E CA 0.878 57.354 56.400 0.127 0.000 0.832 454 E CB -0.093 29.660 29.700 0.089 0.000 0.756 454 E HN 0.538 nan 8.360 nan 0.000 0.491 455 L N -0.416 120.874 121.223 0.113 0.000 2.341 455 L HA -0.057 4.283 4.340 0.000 0.000 0.214 455 L C 1.426 178.308 176.870 0.019 0.000 1.115 455 L CA 0.595 55.467 54.840 0.054 0.000 0.820 455 L CB -0.135 41.936 42.059 0.019 0.000 0.944 455 L HN 0.100 nan 8.230 nan 0.000 0.452 456 H N 0.217 119.300 119.070 0.022 0.000 2.543 456 H HA 0.141 4.697 4.556 0.000 0.000 0.269 456 H C 1.400 176.748 175.328 0.033 0.000 1.005 456 H CA 0.420 56.473 56.048 0.009 0.000 1.146 456 H CB -0.164 29.587 29.762 -0.018 0.000 1.353 456 H HN 0.318 nan 8.280 nan 0.000 0.595 457 G N 0.101 108.995 108.800 0.156 0.000 2.246 457 G HA2 -0.209 3.751 3.960 0.000 0.000 0.273 457 G HA3 -0.209 3.751 3.960 0.000 0.000 0.273 457 G C 0.556 175.619 174.900 0.272 0.000 1.055 457 G CA 0.290 45.495 45.100 0.175 0.000 0.851 457 G HN 0.767 nan 8.290 nan 0.000 0.500 458 G N -1.516 107.446 108.800 0.270 0.000 3.108 458 G HA2 0.851 4.812 3.960 0.000 0.000 0.268 458 G HA3 0.851 4.812 3.960 0.000 0.000 0.268 458 G C -0.465 174.655 174.900 0.367 0.000 1.361 458 G CA -0.919 44.419 45.100 0.397 0.000 1.047 458 G HN 0.383 nan 8.290 nan 0.000 0.540 459 R N -1.373 119.394 120.500 0.444 0.000 2.817 459 R HA 0.599 4.939 4.340 0.000 0.000 0.268 459 R C -1.584 174.927 176.300 0.351 0.000 1.027 459 R CA -0.730 55.578 56.100 0.347 0.000 0.928 459 R CB 2.028 32.539 30.300 0.352 0.000 1.228 459 R HN 0.596 nan 8.270 nan 0.000 0.469 460 I N 0.624 121.342 120.570 0.246 0.000 2.619 460 I HA 0.631 4.801 4.170 0.000 0.000 0.292 460 I C -1.778 174.423 176.117 0.141 0.000 1.100 460 I CA -0.566 60.835 61.300 0.167 0.000 1.043 460 I CB 1.758 39.896 38.000 0.230 0.000 1.239 460 I HN 0.736 nan 8.210 nan 0.000 0.420 461 W N 6.398 127.778 121.300 0.132 0.000 3.038 461 W HA 0.795 5.455 4.660 0.000 0.000 0.347 461 W C -2.340 174.336 176.519 0.263 0.000 1.219 461 W CA -1.207 56.166 57.345 0.047 0.000 1.142 461 W CB 0.696 30.116 29.460 -0.067 0.000 1.484 461 W HN 0.352 nan 8.180 nan 0.000 0.586 462 V N 0.928 121.041 119.914 0.332 0.000 2.789 462 V HA 0.636 4.756 4.120 0.000 0.000 0.311 462 V C -1.413 174.781 176.094 0.166 0.000 1.073 462 V CA -0.700 61.585 62.300 -0.025 0.000 0.921 462 V CB 2.016 33.678 31.823 -0.268 0.000 1.009 462 V HN 0.722 nan 8.190 nan 0.000 0.426 463 E N 3.194 123.487 120.200 0.154 0.000 2.260 463 E HA 0.703 5.053 4.350 0.000 0.000 0.266 463 E C -1.303 175.324 176.600 0.046 0.000 0.887 463 E CA -0.285 56.207 56.400 0.154 0.000 0.777 463 E CB 2.116 31.984 29.700 0.279 0.000 1.205 463 E HN 0.940 nan 8.360 nan 0.000 0.414 464 S N 2.410 118.120 115.700 0.017 0.000 2.550 464 S HA 0.691 5.161 4.470 0.000 0.000 0.270 464 S C -1.148 173.459 174.600 0.011 0.000 1.145 464 S CA -0.930 57.269 58.200 -0.001 0.000 0.852 464 S CB 2.232 65.410 63.200 -0.038 0.000 1.119 464 S HN 0.340 nan 8.310 nan 0.000 0.465 465 E N 0.121 120.329 120.200 0.013 0.000 2.392 465 E HA 0.506 4.856 4.350 0.000 0.000 0.269 465 E C 0.407 177.016 176.600 0.014 0.000 0.924 465 E CA -0.687 55.722 56.400 0.016 0.000 0.784 465 E CB 1.968 31.680 29.700 0.021 0.000 1.292 465 E HN 1.019 nan 8.360 nan 0.000 0.447 466 V N 0.913 120.838 119.914 0.019 0.000 3.535 466 V HA 0.328 4.448 4.120 0.000 0.000 0.276 466 V C 0.698 176.805 176.094 0.020 0.000 1.227 466 V CA 1.538 63.851 62.300 0.022 0.000 1.209 466 V CB -1.005 30.837 31.823 0.031 0.000 0.969 466 V HN 0.666 nan 8.190 nan 0.000 0.469 467 G N -0.351 108.458 108.800 0.015 0.000 3.765 467 G HA2 0.027 3.987 3.960 0.000 0.000 0.153 467 G HA3 0.027 3.987 3.960 0.000 0.000 0.153 467 G C 1.044 175.945 174.900 0.003 0.000 1.286 467 G CA 0.304 45.410 45.100 0.011 0.000 0.814 467 G HN 0.324 nan 8.290 nan 0.000 0.772 468 K N 0.293 120.695 120.400 0.003 0.000 2.076 468 K HA 0.407 4.727 4.320 0.000 0.000 0.204 468 K C 1.258 177.848 176.600 -0.016 0.000 1.051 468 K CA 1.559 57.844 56.287 -0.003 0.000 0.949 468 K CB 0.043 32.549 32.500 0.009 0.000 0.726 468 K HN 0.624 nan 8.250 nan 0.000 0.443 469 G N -0.789 108.008 108.800 -0.006 0.000 2.260 469 G HA2 0.001 3.961 3.960 0.000 0.000 0.250 469 G HA3 0.001 3.961 3.960 0.000 0.000 0.250 469 G C -1.373 173.527 174.900 0.001 0.000 1.340 469 G CA -0.432 44.663 45.100 -0.009 0.000 1.056 469 G HN 0.151 nan 8.290 nan 0.000 0.471 470 S N -0.754 114.951 115.700 0.008 0.000 2.541 470 S HA 0.807 5.277 4.470 0.000 0.000 0.271 470 S C -0.754 173.827 174.600 -0.032 0.000 1.133 470 S CA -0.686 57.508 58.200 -0.010 0.000 0.876 470 S CB 2.099 65.326 63.200 0.043 0.000 1.105 470 S HN 0.727 nan 8.310 nan 0.000 0.470 471 R N 0.929 121.336 120.500 -0.156 0.000 2.561 471 R HA 0.576 4.917 4.340 0.000 0.000 0.297 471 R C -1.733 174.213 176.300 -0.589 0.000 0.969 471 R CA -0.351 55.551 56.100 -0.330 0.000 0.879 471 R CB 1.327 31.368 30.300 -0.432 0.000 1.178 471 R HN 0.453 nan 8.270 nan 0.000 0.445 472 F N 3.358 123.044 119.950 -0.440 0.000 2.449 472 F HA 0.459 4.986 4.527 0.000 0.000 0.342 472 F C -0.619 174.845 175.800 -0.560 0.000 1.127 472 F CA -0.629 57.189 58.000 -0.303 0.000 0.975 472 F CB 0.983 39.914 39.000 -0.114 0.000 1.146 472 F HN 0.305 nan 8.300 nan 0.000 0.444 473 F N 2.840 122.508 119.950 -0.470 0.000 2.436 473 F HA 0.654 5.181 4.527 0.000 0.000 0.340 473 F C -0.289 175.135 175.800 -0.627 0.000 1.113 473 F CA -1.370 56.203 58.000 -0.712 0.000 1.022 473 F CB 1.329 39.455 39.000 -1.457 0.000 1.128 473 F HN -0.027 nan 8.300 nan 0.000 0.466 474 V N 2.909 122.742 119.914 -0.135 0.000 2.376 474 V HA 0.170 4.290 4.120 0.000 0.000 0.287 474 V C -1.117 175.047 176.094 0.116 0.000 1.015 474 V CA -0.931 61.367 62.300 -0.004 0.000 0.834 474 V CB 1.175 33.003 31.823 0.009 0.000 1.001 474 V HN 0.808 nan 8.190 nan 0.000 0.428 475 W N 7.268 128.618 121.300 0.083 0.000 2.351 475 W HA 0.733 5.393 4.660 0.000 0.000 0.311 475 W C -0.990 175.606 176.519 0.129 0.000 1.168 475 W CA -0.528 56.922 57.345 0.175 0.000 1.200 475 W CB 0.899 30.564 29.460 0.342 0.000 1.221 475 W HN 0.293 nan 8.180 nan 0.000 0.519 476 I N 8.543 128.666 120.570 -0.744 0.000 2.571 476 I HA 0.223 4.393 4.170 0.000 0.000 0.289 476 I C -2.261 173.260 176.117 -0.993 0.000 1.115 476 I CA -3.068 57.820 61.300 -0.687 0.000 1.045 476 I CB 2.113 39.929 38.000 -0.306 0.000 1.238 476 I HN 0.296 nan 8.210 nan 0.000 0.424 477 P HA 0.190 nan 4.420 nan 0.000 0.276 477 P C 0.757 177.930 177.300 -0.213 0.000 1.264 477 P CA -0.222 62.562 63.100 -0.528 0.000 0.769 477 P CB 0.640 32.196 31.700 -0.240 0.000 0.840 478 K N 2.242 122.551 120.400 -0.151 0.000 2.189 478 K HA -0.216 4.105 4.320 0.000 0.000 0.207 478 K C 0.019 176.645 176.600 0.043 0.000 1.046 478 K CA 1.694 57.956 56.287 -0.042 0.000 0.928 478 K CB 0.014 32.503 32.500 -0.018 0.000 0.720 478 K HN 0.480 nan 8.250 nan 0.000 0.458 479 D N -2.056 118.365 120.400 0.036 0.000 2.891 479 D HA 0.248 4.888 4.640 0.000 0.000 0.224 479 D C -1.242 175.083 176.300 0.041 0.000 1.321 479 D CA -0.234 53.803 54.000 0.061 0.000 0.929 479 D CB 1.325 42.098 40.800 -0.045 0.000 1.551 479 D HN 0.220 nan 8.370 nan 0.000 0.574 480 R N 1.574 122.135 120.500 0.102 0.000 2.638 480 R HA 0.570 4.910 4.340 0.000 0.000 0.268 480 R C 0.493 176.812 176.300 0.032 0.000 1.006 480 R CA 0.689 56.837 56.100 0.081 0.000 1.088 480 R CB -0.406 29.971 30.300 0.128 0.000 0.950 480 R HN 0.631 nan 8.270 nan 0.000 0.419 481 A N 0.000 122.849 122.820 0.048 0.000 2.254 481 A HA 0.000 4.320 4.320 0.000 0.000 0.244 481 A CA 0.000 52.059 52.037 0.037 0.000 0.836 481 A CB 0.000 19.036 19.000 0.060 0.000 0.831 481 A HN 0.000 nan 8.150 nan 0.000 0.486