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 3oki_1_A DATA FIRST_RESID 247 DATA SEQUENCE MELTPDQQTL LHFIMDSYNK QRMPQEITNK ILKEAFSAEE NFLILTEMAT DATA SEQUENCE NHVQVLVEFT KKLPGFQTLD HEDQIALLKG SAVEAMFLRS AEIFNKKLPS DATA SEQUENCE GHSDLLEARI RNSGISDEYI TPMFSFYKSI GELKMTQEEY ALLTAIVILS DATA SEQUENCE PDRQYIKDRE AVEKLQEPLL DVLQKLCKIH QPENPQHFAC LLGRLTELRT DATA SEQUENCE FNHHHAEMLM SWRVNDHKFT PLLCEIWDVQ 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 247 M HA 0.000 nan 4.480 nan 0.000 0.227 247 M C 0.000 176.289 176.300 -0.018 0.000 1.140 247 M CA 0.000 55.289 55.300 -0.018 0.000 0.988 247 M CB 0.000 32.593 32.600 -0.012 0.000 1.302 248 E N 1.188 121.380 120.200 -0.013 0.000 2.250 248 E HA 0.582 4.926 4.350 -0.009 0.000 0.265 248 E C -0.899 175.691 176.600 -0.017 0.000 1.033 248 E CA -0.787 55.606 56.400 -0.011 0.000 0.888 248 E CB 1.266 30.963 29.700 -0.005 0.000 1.151 248 E HN 0.332 nan 8.360 nan 0.000 0.412 249 L N 2.374 123.587 121.223 -0.018 0.000 2.513 249 L HA 0.035 4.370 4.340 -0.009 0.000 0.272 249 L C 0.915 177.769 176.870 -0.027 0.000 1.187 249 L CA -0.117 54.706 54.840 -0.027 0.000 0.895 249 L CB -0.213 41.825 42.059 -0.035 0.000 1.147 249 L HN 0.699 nan 8.230 nan 0.000 0.483 250 T N 0.611 115.148 114.554 -0.028 0.000 2.748 250 T HA 0.133 4.478 4.350 -0.009 0.000 0.304 250 T C -1.705 172.975 174.700 -0.033 0.000 1.041 250 T CA -1.453 60.632 62.100 -0.025 0.000 1.033 250 T CB 0.826 69.681 68.868 -0.023 0.000 0.995 250 T HN 0.366 nan 8.240 nan 0.000 0.536 251 P HA -0.059 nan 4.420 nan 0.000 0.216 251 P C 0.911 178.188 177.300 -0.038 0.000 1.150 251 P CA 1.070 64.153 63.100 -0.028 0.000 0.837 251 P CB -0.051 31.640 31.700 -0.016 0.000 0.786 252 D N -0.954 119.426 120.400 -0.033 0.000 2.117 252 D HA -0.145 4.490 4.640 -0.009 0.000 0.198 252 D C 2.089 178.364 176.300 -0.042 0.000 0.982 252 D CA 1.087 55.066 54.000 -0.036 0.000 0.828 252 D CB -0.660 40.122 40.800 -0.030 0.000 0.967 252 D HN 0.285 nan 8.370 nan 0.000 0.464 253 Q N -0.060 119.714 119.800 -0.043 0.000 2.167 253 Q HA -0.108 4.227 4.340 -0.009 0.000 0.202 253 Q C 2.099 178.051 176.000 -0.080 0.000 0.970 253 Q CA 0.827 56.604 55.803 -0.044 0.000 0.855 253 Q CB -0.010 28.706 28.738 -0.037 0.000 0.911 253 Q HN 0.417 nan 8.270 nan 0.000 0.438 254 Q N -0.564 119.162 119.800 -0.124 0.000 2.123 254 Q HA -0.094 4.241 4.340 -0.009 0.000 0.199 254 Q C 1.983 177.791 176.000 -0.319 0.000 0.966 254 Q CA 1.413 57.050 55.803 -0.277 0.000 0.845 254 Q CB 0.204 28.787 28.738 -0.258 0.000 0.907 254 Q HN 0.318 nan 8.270 nan 0.000 0.439 255 T N 1.427 115.905 114.554 -0.126 0.000 2.708 255 T HA -0.158 4.186 4.350 -0.009 0.000 0.266 255 T C 1.695 176.425 174.700 0.050 0.000 1.037 255 T CA 1.052 63.139 62.100 -0.022 0.000 1.146 255 T CB -0.280 68.577 68.868 -0.020 0.000 0.865 255 T HN 0.123 nan 8.240 nan 0.000 0.435 256 L N 1.168 122.405 121.223 0.023 0.000 2.017 256 L HA 0.015 4.349 4.340 -0.009 0.000 0.208 256 L C 2.181 179.141 176.870 0.149 0.000 1.073 256 L CA 1.510 56.407 54.840 0.096 0.000 0.745 256 L CB -1.033 41.054 42.059 0.047 0.000 0.894 256 L HN 0.190 nan 8.230 nan 0.000 0.432 257 L N -0.592 120.662 121.223 0.052 0.000 1.989 257 L HA -0.260 4.075 4.340 -0.009 0.000 0.211 257 L C 2.467 179.444 176.870 0.178 0.000 1.071 257 L CA 2.130 57.011 54.840 0.069 0.000 0.749 257 L CB -1.058 40.990 42.059 -0.017 0.000 0.890 257 L HN 0.483 nan 8.230 nan 0.000 0.431 258 H N -2.224 116.915 119.070 0.114 0.000 2.353 258 H HA -0.212 4.338 4.556 -0.009 0.000 0.300 258 H C 2.017 177.432 175.328 0.144 0.000 1.090 258 H CA 1.391 57.506 56.048 0.111 0.000 1.327 258 H CB -0.203 29.619 29.762 0.101 0.000 1.383 258 H HN 0.440 nan 8.280 nan 0.000 0.508 259 F N 1.455 121.504 119.950 0.166 0.000 2.095 259 F HA -0.197 4.324 4.527 -0.010 0.000 0.298 259 F C 2.184 178.049 175.800 0.108 0.000 1.104 259 F CA 1.299 59.362 58.000 0.105 0.000 1.232 259 F CB -0.406 38.630 39.000 0.059 0.000 0.987 259 F HN 0.027 nan 8.300 nan 0.000 0.475 260 I N -0.529 120.106 120.570 0.108 0.000 2.394 260 I HA -0.292 3.873 4.170 -0.009 0.000 0.251 260 I C 2.290 178.490 176.117 0.137 0.000 1.136 260 I CA 1.150 62.484 61.300 0.058 0.000 1.425 260 I CB -0.343 37.754 38.000 0.162 0.000 1.079 260 I HN 0.269 nan 8.210 nan 0.000 0.425 261 M N 0.733 120.413 119.600 0.134 0.000 2.175 261 M HA -0.202 4.273 4.480 -0.009 0.000 0.264 261 M C 1.641 178.012 176.300 0.119 0.000 1.063 261 M CA 1.831 57.217 55.300 0.144 0.000 1.119 261 M CB -0.477 32.205 32.600 0.136 0.000 1.377 261 M HN 0.087 nan 8.290 nan 0.000 0.415 262 D N -0.794 119.631 120.400 0.041 0.000 2.097 262 D HA -0.115 4.520 4.640 -0.009 0.000 0.195 262 D C 1.982 178.269 176.300 -0.022 0.000 0.989 262 D CA 1.751 55.746 54.000 -0.009 0.000 0.827 262 D CB -0.310 40.462 40.800 -0.047 0.000 0.966 262 D HN 0.335 nan 8.370 nan 0.000 0.456 263 S N -0.216 115.440 115.700 -0.074 0.000 2.383 263 S HA -0.168 4.296 4.470 -0.009 0.000 0.227 263 S C 1.849 176.585 174.600 0.227 0.000 1.026 263 S CA 0.448 58.658 58.200 0.016 0.000 0.981 263 S CB -0.342 62.791 63.200 -0.112 0.000 0.818 263 S HN 0.326 nan 8.310 nan 0.000 0.472 264 Y N 2.836 123.214 120.300 0.130 0.000 2.314 264 Y HA 0.015 4.562 4.550 -0.006 0.000 0.293 264 Y C 1.857 177.714 175.900 -0.072 0.000 1.129 264 Y CA 0.902 58.975 58.100 -0.045 0.000 1.201 264 Y CB -0.276 38.157 38.460 -0.045 0.000 0.999 264 Y HN 0.171 nan 8.280 nan 0.000 0.541 265 N N 0.212 118.942 118.700 0.050 0.000 2.453 265 N HA -0.114 4.621 4.740 -0.009 0.000 0.183 265 N C 1.148 176.606 175.510 -0.087 0.000 1.041 265 N CA 0.748 53.786 53.050 -0.021 0.000 0.900 265 N CB -0.100 38.400 38.487 0.022 0.000 0.961 265 N HN 0.329 nan 8.380 nan 0.000 0.443 266 K N 0.883 121.228 120.400 -0.092 0.000 2.555 266 K HA 0.006 4.320 4.320 -0.009 0.000 0.193 266 K C 0.627 177.142 176.600 -0.142 0.000 1.032 266 K CA 0.234 56.465 56.287 -0.092 0.000 1.004 266 K CB 0.006 32.468 32.500 -0.063 0.000 0.804 266 K HN 0.450 nan 8.250 nan 0.000 0.496 267 Q N 0.897 120.560 119.800 -0.227 0.000 2.368 267 Q HA 0.112 4.447 4.340 -0.009 0.000 0.237 267 Q C -0.021 175.875 176.000 -0.173 0.000 0.987 267 Q CA -0.301 55.349 55.803 -0.257 0.000 0.896 267 Q CB 0.817 29.295 28.738 -0.433 0.000 1.241 267 Q HN 0.048 nan 8.270 nan 0.000 0.485 268 R N 1.893 122.308 120.500 -0.141 0.000 2.480 268 R HA -0.024 4.311 4.340 -0.009 0.000 0.303 268 R C -0.361 175.878 176.300 -0.103 0.000 0.985 268 R CA -0.184 55.855 56.100 -0.103 0.000 1.051 268 R CB 0.355 30.604 30.300 -0.085 0.000 0.935 268 R HN 0.477 nan 8.270 nan 0.000 0.410 269 M N 6.939 126.491 119.600 -0.081 0.000 2.249 269 M HA 0.045 4.520 4.480 -0.009 0.000 0.340 269 M C -1.505 174.757 176.300 -0.063 0.000 1.166 269 M CA -2.039 53.219 55.300 -0.069 0.000 1.115 269 M CB 0.326 32.897 32.600 -0.048 0.000 1.606 269 M HN 0.475 nan 8.290 nan 0.000 0.448 270 P HA -0.203 nan 4.420 nan 0.000 0.216 270 P C 1.373 178.651 177.300 -0.037 0.000 1.153 270 P CA 1.288 64.353 63.100 -0.059 0.000 0.858 270 P CB 0.035 31.697 31.700 -0.062 0.000 0.789 271 Q N 0.294 120.078 119.800 -0.026 0.000 2.135 271 Q HA -0.249 4.085 4.340 -0.009 0.000 0.204 271 Q C 2.231 178.226 176.000 -0.009 0.000 0.981 271 Q CA 1.867 57.663 55.803 -0.011 0.000 0.856 271 Q CB -0.582 28.152 28.738 -0.006 0.000 0.902 271 Q HN 0.252 nan 8.270 nan 0.000 0.425 272 E N -0.504 119.685 120.200 -0.019 0.000 2.085 272 E HA -0.223 4.122 4.350 -0.009 0.000 0.194 272 E C 1.633 178.225 176.600 -0.013 0.000 0.994 272 E CA 1.466 57.856 56.400 -0.018 0.000 0.801 272 E CB -0.082 29.600 29.700 -0.030 0.000 0.743 272 E HN 0.462 nan 8.360 nan 0.000 0.453 273 I N 1.025 121.582 120.570 -0.020 0.000 2.133 273 I HA -0.267 3.898 4.170 -0.009 0.000 0.238 273 I C 2.797 178.922 176.117 0.014 0.000 1.074 273 I CA 1.978 63.270 61.300 -0.013 0.000 1.342 273 I CB -0.936 37.049 38.000 -0.026 0.000 1.053 273 I HN 0.274 nan 8.210 nan 0.000 0.404 274 T N -1.514 113.048 114.554 0.014 0.000 2.833 274 T HA -0.147 4.198 4.350 -0.009 0.000 0.269 274 T C 1.867 176.584 174.700 0.029 0.000 1.054 274 T CA 1.400 63.517 62.100 0.028 0.000 1.135 274 T CB -0.595 68.284 68.868 0.018 0.000 0.869 274 T HN 0.170 nan 8.240 nan 0.000 0.466 275 N N 1.689 120.403 118.700 0.023 0.000 2.043 275 N HA -0.069 4.665 4.740 -0.009 0.000 0.193 275 N C 1.744 177.282 175.510 0.046 0.000 1.037 275 N CA 1.545 54.610 53.050 0.024 0.000 0.851 275 N CB -0.365 38.135 38.487 0.020 0.000 1.027 275 N HN 0.594 nan 8.380 nan 0.000 0.422 276 K N 0.413 120.852 120.400 0.066 0.000 2.155 276 K HA 0.062 4.377 4.320 -0.009 0.000 0.203 276 K C 1.914 178.641 176.600 0.212 0.000 1.052 276 K CA 0.620 56.984 56.287 0.129 0.000 0.948 276 K CB 0.007 32.558 32.500 0.084 0.000 0.728 276 K HN 0.125 nan 8.250 nan 0.000 0.448 277 I N 0.948 121.608 120.570 0.150 0.000 2.233 277 I HA -0.267 3.897 4.170 -0.009 0.000 0.243 277 I C 2.053 178.247 176.117 0.128 0.000 1.093 277 I CA 1.022 62.431 61.300 0.181 0.000 1.380 277 I CB -0.181 37.906 38.000 0.144 0.000 1.067 277 I HN 0.142 nan 8.210 nan 0.000 0.413 278 L N 0.665 121.920 121.223 0.054 0.000 2.109 278 L HA -0.181 4.154 4.340 -0.009 0.000 0.207 278 L C 2.598 179.446 176.870 -0.036 0.000 1.086 278 L CA 1.134 55.960 54.840 -0.024 0.000 0.760 278 L CB -0.599 41.391 42.059 -0.114 0.000 0.910 278 L HN 0.203 nan 8.230 nan 0.000 0.437 279 K N 1.265 121.664 120.400 -0.003 0.000 2.015 279 K HA -0.179 4.136 4.320 -0.009 0.000 0.216 279 K C 0.221 176.779 176.600 -0.069 0.000 1.052 279 K CA 1.677 57.953 56.287 -0.018 0.000 0.937 279 K CB 0.143 32.661 32.500 0.031 0.000 0.719 279 K HN 0.498 nan 8.250 nan 0.000 0.446 280 E N -0.930 119.201 120.200 -0.116 0.000 2.321 280 E HA 0.466 4.811 4.350 -0.009 0.000 0.278 280 E C -1.706 174.634 176.600 -0.433 0.000 0.902 280 E CA -0.948 55.267 56.400 -0.309 0.000 0.758 280 E CB 1.686 31.109 29.700 -0.461 0.000 1.213 280 E HN 0.203 nan 8.360 nan 0.000 0.426 281 A N 3.434 126.079 122.820 -0.290 0.000 2.491 281 A HA 0.434 4.748 4.320 -0.009 0.000 0.261 281 A C -0.981 176.429 177.584 -0.290 0.000 1.101 281 A CA -0.053 51.885 52.037 -0.166 0.000 0.772 281 A CB -0.464 18.497 19.000 -0.064 0.000 1.043 281 A HN 0.462 nan 8.150 nan 0.000 0.501 282 F N 1.376 121.365 119.950 0.065 0.000 2.440 282 F HA 0.468 4.991 4.527 -0.008 0.000 0.328 282 F C 1.313 177.167 175.800 0.089 0.000 1.070 282 F CA -0.049 57.993 58.000 0.070 0.000 1.011 282 F CB 1.614 40.659 39.000 0.076 0.000 1.226 282 F HN 0.663 nan 8.300 nan 0.000 0.491 283 S N 0.800 116.670 115.700 0.284 0.000 2.593 283 S HA 0.386 4.851 4.470 -0.009 0.000 0.269 283 S C 1.063 175.816 174.600 0.256 0.000 1.334 283 S CA -0.333 57.990 58.200 0.205 0.000 1.015 283 S CB 1.185 64.474 63.200 0.148 0.000 0.912 283 S HN 0.854 nan 8.310 nan 0.000 0.541 284 A N 1.109 124.077 122.820 0.246 0.000 2.032 284 A HA -0.126 4.188 4.320 -0.009 0.000 0.221 284 A C 1.976 179.793 177.584 0.388 0.000 1.165 284 A CA 1.946 54.215 52.037 0.386 0.000 0.645 284 A CB -1.057 18.120 19.000 0.295 0.000 0.807 284 A HN 0.903 nan 8.150 nan 0.000 0.453 285 E N 0.064 120.387 120.200 0.205 0.000 2.047 285 E HA -0.142 4.203 4.350 -0.009 0.000 0.191 285 E C 1.979 178.639 176.600 0.100 0.000 0.987 285 E CA 1.574 58.036 56.400 0.104 0.000 0.799 285 E CB -0.270 29.460 29.700 0.049 0.000 0.752 285 E HN 0.765 nan 8.360 nan 0.000 0.449 286 E N 0.304 120.577 120.200 0.122 0.000 2.106 286 E HA -0.127 4.218 4.350 -0.009 0.000 0.192 286 E C 1.753 178.338 176.600 -0.026 0.000 0.984 286 E CA 0.736 57.164 56.400 0.046 0.000 0.806 286 E CB -0.058 29.729 29.700 0.144 0.000 0.750 286 E HN 0.189 nan 8.360 nan 0.000 0.458 287 N N 0.670 119.444 118.700 0.123 0.000 2.106 287 N HA -0.156 4.579 4.740 -0.009 0.000 0.188 287 N C 1.628 177.110 175.510 -0.047 0.000 1.029 287 N CA 0.829 53.961 53.050 0.137 0.000 0.848 287 N CB -0.464 38.281 38.487 0.431 0.000 1.007 287 N HN 0.114 nan 8.380 nan 0.000 0.423 288 F N 1.559 121.322 119.950 -0.312 0.000 2.126 288 F HA -0.153 4.370 4.527 -0.007 0.000 0.299 288 F C 2.106 177.629 175.800 -0.462 0.000 1.096 288 F CA 0.864 58.384 58.000 -0.800 0.000 1.255 288 F CB -0.260 38.200 39.000 -0.900 0.000 0.997 288 F HN -0.019 nan 8.300 nan 0.000 0.479 289 L N 0.326 121.439 121.223 -0.184 0.000 2.141 289 L HA -0.104 4.231 4.340 -0.009 0.000 0.209 289 L C 2.053 178.769 176.870 -0.257 0.000 1.094 289 L CA 1.590 56.307 54.840 -0.205 0.000 0.763 289 L CB -0.739 41.257 42.059 -0.104 0.000 0.908 289 L HN 0.244 nan 8.230 nan 0.000 0.437 290 I N -1.231 119.188 120.570 -0.253 0.000 2.252 290 I HA -0.266 3.899 4.170 -0.009 0.000 0.245 290 I C 2.332 178.311 176.117 -0.230 0.000 1.102 290 I CA 1.019 62.176 61.300 -0.238 0.000 1.385 290 I CB -0.363 37.489 38.000 -0.246 0.000 1.064 290 I HN 0.328 nan 8.210 nan 0.000 0.414 291 L N 0.971 122.016 121.223 -0.296 0.000 1.989 291 L HA -0.230 4.104 4.340 -0.009 0.000 0.211 291 L C 2.746 179.461 176.870 -0.259 0.000 1.071 291 L CA 2.719 57.388 54.840 -0.285 0.000 0.749 291 L CB -1.150 40.642 42.059 -0.445 0.000 0.890 291 L HN 0.442 nan 8.230 nan 0.000 0.431 292 T N -3.539 110.783 114.554 -0.387 0.000 2.788 292 T HA -0.211 4.134 4.350 -0.009 0.000 0.268 292 T C 1.855 176.427 174.700 -0.213 0.000 1.044 292 T CA 1.280 63.207 62.100 -0.288 0.000 1.139 292 T CB -0.591 68.069 68.868 -0.348 0.000 0.867 292 T HN 0.470 nan 8.240 nan 0.000 0.454 293 E N 0.665 120.746 120.200 -0.198 0.000 2.072 293 E HA -0.075 4.270 4.350 -0.009 0.000 0.190 293 E C 2.208 178.728 176.600 -0.133 0.000 0.982 293 E CA 0.870 57.178 56.400 -0.153 0.000 0.803 293 E CB -0.219 29.395 29.700 -0.142 0.000 0.755 293 E HN 0.398 nan 8.360 nan 0.000 0.453 294 M N 0.306 119.827 119.600 -0.131 0.000 2.117 294 M HA -0.105 4.370 4.480 -0.009 0.000 0.262 294 M C 2.349 178.600 176.300 -0.081 0.000 1.065 294 M CA 1.441 56.680 55.300 -0.102 0.000 1.114 294 M CB -1.178 31.360 32.600 -0.103 0.000 1.361 294 M HN 0.118 nan 8.290 nan 0.000 0.408 295 A N -0.573 122.188 122.820 -0.097 0.000 1.968 295 A HA -0.084 4.231 4.320 -0.009 0.000 0.217 295 A C 2.279 179.777 177.584 -0.144 0.000 1.169 295 A CA 1.864 53.853 52.037 -0.080 0.000 0.638 295 A CB -0.907 18.076 19.000 -0.029 0.000 0.812 295 A HN 0.467 nan 8.150 nan 0.000 0.446 296 T N 0.418 114.857 114.554 -0.191 0.000 2.737 296 T HA -0.151 4.194 4.350 -0.009 0.000 0.265 296 T C 2.005 176.626 174.700 -0.131 0.000 1.038 296 T CA 1.273 63.257 62.100 -0.193 0.000 1.144 296 T CB -0.421 68.341 68.868 -0.176 0.000 0.866 296 T HN 0.670 nan 8.240 nan 0.000 0.434 297 N N 0.873 119.513 118.700 -0.100 0.000 2.120 297 N HA -0.217 4.518 4.740 -0.009 0.000 0.188 297 N C 1.918 177.383 175.510 -0.075 0.000 1.024 297 N CA 1.258 54.258 53.050 -0.084 0.000 0.852 297 N CB -0.349 38.093 38.487 -0.075 0.000 1.003 297 N HN 0.550 nan 8.380 nan 0.000 0.424 298 H N 0.736 119.722 119.070 -0.140 0.000 2.353 298 H HA -0.055 4.497 4.556 -0.006 0.000 0.300 298 H C 1.958 177.208 175.328 -0.130 0.000 1.090 298 H CA 1.601 57.565 56.048 -0.140 0.000 1.327 298 H CB 0.124 29.808 29.762 -0.130 0.000 1.383 298 H HN 0.069 nan 8.280 nan 0.000 0.508 299 V N 1.366 121.186 119.914 -0.156 0.000 2.427 299 V HA -0.244 3.871 4.120 -0.009 0.000 0.248 299 V C 2.636 178.614 176.094 -0.194 0.000 1.051 299 V CA 1.856 64.038 62.300 -0.197 0.000 1.048 299 V CB -0.550 31.176 31.823 -0.162 0.000 0.666 299 V HN 0.425 nan 8.190 nan 0.000 0.456 300 Q N -0.361 119.342 119.800 -0.161 0.000 2.050 300 Q HA -0.165 4.170 4.340 -0.009 0.000 0.202 300 Q C 2.328 178.247 176.000 -0.135 0.000 0.980 300 Q CA 1.909 57.635 55.803 -0.130 0.000 0.840 300 Q CB -0.292 28.381 28.738 -0.109 0.000 0.898 300 Q HN 0.559 nan 8.270 nan 0.000 0.424 301 V N 0.712 120.524 119.914 -0.170 0.000 2.548 301 V HA -0.201 3.913 4.120 -0.009 0.000 0.249 301 V C 2.080 178.073 176.094 -0.167 0.000 1.055 301 V CA 1.033 63.235 62.300 -0.163 0.000 1.065 301 V CB -0.418 31.290 31.823 -0.192 0.000 0.681 301 V HN 0.288 nan 8.190 nan 0.000 0.462 302 L N 0.063 121.121 121.223 -0.275 0.000 2.046 302 L HA -0.100 4.234 4.340 -0.009 0.000 0.208 302 L C 2.356 179.183 176.870 -0.072 0.000 1.077 302 L CA 1.779 56.486 54.840 -0.223 0.000 0.747 302 L CB -0.431 41.401 42.059 -0.378 0.000 0.896 302 L HN 0.124 nan 8.230 nan 0.000 0.432 303 V N -0.289 119.561 119.914 -0.106 0.000 2.295 303 V HA -0.242 3.872 4.120 -0.009 0.000 0.246 303 V C 2.619 178.664 176.094 -0.081 0.000 1.049 303 V CA 1.807 64.052 62.300 -0.091 0.000 1.024 303 V CB -0.678 31.099 31.823 -0.076 0.000 0.648 303 V HN 0.448 nan 8.190 nan 0.000 0.447 304 E N -0.445 119.723 120.200 -0.054 0.000 2.110 304 E HA -0.212 4.133 4.350 -0.009 0.000 0.193 304 E C 1.964 178.548 176.600 -0.026 0.000 0.988 304 E CA 1.330 57.707 56.400 -0.038 0.000 0.804 304 E CB -0.435 29.246 29.700 -0.033 0.000 0.745 304 E HN 0.668 nan 8.360 nan 0.000 0.458 305 F N 1.981 121.841 119.950 -0.150 0.000 2.146 305 F HA -0.166 4.351 4.527 -0.015 0.000 0.298 305 F C 2.237 177.941 175.800 -0.160 0.000 1.096 305 F CA 1.698 59.615 58.000 -0.139 0.000 1.275 305 F CB -0.373 38.550 39.000 -0.128 0.000 1.008 305 F HN -0.100 nan 8.300 nan 0.000 0.480 306 T N 0.541 114.961 114.554 -0.225 0.000 2.746 306 T HA -0.191 4.154 4.350 -0.009 0.000 0.267 306 T C 1.841 176.147 174.700 -0.656 0.000 1.039 306 T CA 1.758 63.531 62.100 -0.545 0.000 1.142 306 T CB -0.276 68.224 68.868 -0.614 0.000 0.866 306 T HN 0.233 nan 8.240 nan 0.000 0.444 307 K N 0.812 120.999 120.400 -0.354 0.000 2.280 307 K HA 0.008 4.322 4.320 -0.009 0.000 0.202 307 K C 2.069 178.662 176.600 -0.012 0.000 1.047 307 K CA 0.882 57.123 56.287 -0.077 0.000 0.942 307 K CB 0.033 32.539 32.500 0.010 0.000 0.739 307 K HN 0.236 nan 8.250 nan 0.000 0.457 308 K N 0.498 120.832 120.400 -0.111 0.000 2.404 308 K HA 0.133 4.447 4.320 -0.009 0.000 0.194 308 K C -0.043 176.580 176.600 0.038 0.000 1.023 308 K CA -0.086 56.201 56.287 -0.000 0.000 1.094 308 K CB 0.249 32.718 32.500 -0.052 0.000 0.841 308 K HN 0.070 nan 8.250 nan 0.000 0.523 309 L N 3.371 124.507 121.223 -0.145 0.000 2.534 309 L HA 0.069 4.404 4.340 -0.009 0.000 0.271 309 L C -2.181 174.742 176.870 0.087 0.000 1.178 309 L CA -1.834 52.959 54.840 -0.078 0.000 0.907 309 L CB -0.118 41.829 42.059 -0.187 0.000 1.164 309 L HN -0.220 nan 8.230 nan 0.000 0.482 310 P HA -0.032 nan 4.420 nan 0.000 0.255 310 P C 0.819 178.163 177.300 0.074 0.000 1.173 310 P CA 0.991 64.125 63.100 0.057 0.000 0.780 310 P CB 0.473 32.184 31.700 0.019 0.000 0.758 311 G N 3.034 111.881 108.800 0.079 0.000 2.259 311 G HA2 -0.351 3.604 3.960 -0.009 0.000 0.217 311 G HA3 -0.351 3.604 3.960 -0.009 0.000 0.217 311 G C 0.836 175.797 174.900 0.101 0.000 1.001 311 G CA 0.021 45.164 45.100 0.071 0.000 0.627 311 G HN 0.470 nan 8.290 nan 0.000 0.501 312 F N 1.857 121.813 119.950 0.010 0.000 2.202 312 F HA -0.004 4.517 4.527 -0.009 0.000 0.301 312 F C 2.639 178.456 175.800 0.029 0.000 1.082 312 F CA 2.467 60.477 58.000 0.016 0.000 1.313 312 F CB 0.156 39.157 39.000 0.001 0.000 1.024 312 F HN 0.217 nan 8.300 nan 0.000 0.495 313 Q N -0.560 119.311 119.800 0.118 0.000 2.297 313 Q HA -0.107 4.228 4.340 -0.009 0.000 0.204 313 Q C 2.144 178.141 176.000 -0.006 0.000 0.962 313 Q CA 1.694 57.534 55.803 0.062 0.000 0.879 313 Q CB -0.880 27.916 28.738 0.096 0.000 0.947 313 Q HN 0.555 nan 8.270 nan 0.000 0.462 314 T N -2.796 111.740 114.554 -0.030 0.000 3.107 314 T HA 0.245 4.590 4.350 -0.009 0.000 0.249 314 T C 0.955 175.606 174.700 -0.082 0.000 1.096 314 T CA -0.171 61.904 62.100 -0.042 0.000 1.012 314 T CB -0.049 68.804 68.868 -0.025 0.000 0.977 314 T HN -0.043 nan 8.240 nan 0.000 0.527 315 L N 1.760 122.893 121.223 -0.150 0.000 2.453 315 L HA 0.367 4.702 4.340 -0.009 0.000 0.261 315 L C 0.533 177.325 176.870 -0.130 0.000 1.179 315 L CA -0.812 53.922 54.840 -0.177 0.000 0.813 315 L CB 0.367 42.230 42.059 -0.326 0.000 1.110 315 L HN 0.208 nan 8.230 nan 0.000 0.466 316 D N -0.332 120.007 120.400 -0.101 0.000 2.493 316 D HA -0.090 4.545 4.640 -0.009 0.000 0.240 316 D C 1.176 177.478 176.300 0.003 0.000 1.142 316 D CA 0.108 54.063 54.000 -0.074 0.000 0.872 316 D CB 0.637 41.407 40.800 -0.051 0.000 1.173 316 D HN 0.367 nan 8.370 nan 0.000 0.467 317 H N 2.687 121.705 119.070 -0.088 0.000 2.390 317 H HA -0.112 4.439 4.556 -0.007 0.000 0.298 317 H C 1.430 176.724 175.328 -0.056 0.000 1.106 317 H CA 1.248 57.251 56.048 -0.076 0.000 1.297 317 H CB 0.238 29.973 29.762 -0.045 0.000 1.375 317 H HN 0.548 nan 8.280 nan 0.000 0.509 318 E N 0.184 120.436 120.200 0.087 0.000 2.216 318 E HA -0.081 4.264 4.350 -0.009 0.000 0.192 318 E C 1.650 178.269 176.600 0.032 0.000 0.988 318 E CA 0.501 56.927 56.400 0.043 0.000 0.834 318 E CB 0.022 29.742 29.700 0.032 0.000 0.772 318 E HN 0.519 nan 8.360 nan 0.000 0.479 319 D N 0.935 121.345 120.400 0.016 0.000 2.149 319 D HA -0.094 4.541 4.640 -0.009 0.000 0.201 319 D C 1.945 178.248 176.300 0.005 0.000 0.972 319 D CA 0.634 54.642 54.000 0.013 0.000 0.835 319 D CB -0.081 40.711 40.800 -0.014 0.000 0.966 319 D HN 0.241 nan 8.370 nan 0.000 0.476 320 Q N 0.148 119.901 119.800 -0.077 0.000 2.045 320 Q HA -0.157 4.178 4.340 -0.009 0.000 0.206 320 Q C 2.268 178.371 176.000 0.172 0.000 0.991 320 Q CA 0.908 56.666 55.803 -0.075 0.000 0.851 320 Q CB -0.026 28.596 28.738 -0.192 0.000 0.911 320 Q HN 0.289 nan 8.270 nan 0.000 0.418 321 I N 0.598 121.220 120.570 0.086 0.000 2.163 321 I HA -0.266 3.899 4.170 -0.009 0.000 0.243 321 I C 2.401 178.566 176.117 0.081 0.000 1.085 321 I CA 1.463 62.807 61.300 0.074 0.000 1.347 321 I CB -1.482 36.532 38.000 0.022 0.000 1.044 321 I HN 0.170 nan 8.210 nan 0.000 0.408 322 A N 0.783 123.650 122.820 0.078 0.000 1.933 322 A HA -0.159 4.155 4.320 -0.009 0.000 0.218 322 A C 2.421 180.082 177.584 0.127 0.000 1.175 322 A CA 1.280 53.374 52.037 0.095 0.000 0.628 322 A CB -0.731 18.339 19.000 0.116 0.000 0.814 322 A HN 0.400 nan 8.150 nan 0.000 0.444 323 L N -0.989 120.331 121.223 0.162 0.000 2.027 323 L HA -0.135 4.199 4.340 -0.009 0.000 0.206 323 L C 2.614 179.584 176.870 0.166 0.000 1.074 323 L CA 1.007 55.964 54.840 0.195 0.000 0.745 323 L CB -0.468 41.779 42.059 0.314 0.000 0.898 323 L HN 0.372 nan 8.230 nan 0.000 0.433 324 L N -0.175 121.149 121.223 0.168 0.000 2.027 324 L HA -0.219 4.116 4.340 -0.009 0.000 0.206 324 L C 2.676 179.594 176.870 0.079 0.000 1.074 324 L CA 1.091 55.991 54.840 0.099 0.000 0.745 324 L CB -0.323 41.785 42.059 0.082 0.000 0.898 324 L HN 0.185 nan 8.230 nan 0.000 0.433 325 K N 0.508 120.954 120.400 0.077 0.000 2.147 325 K HA -0.116 4.199 4.320 -0.009 0.000 0.205 325 K C 1.724 178.374 176.600 0.083 0.000 1.049 325 K CA 1.523 57.849 56.287 0.065 0.000 0.936 325 K CB -0.527 31.998 32.500 0.041 0.000 0.722 325 K HN 0.248 nan 8.250 nan 0.000 0.446 326 G N -1.203 107.653 108.800 0.094 0.000 2.777 326 G HA2 -0.087 3.868 3.960 -0.009 0.000 0.211 326 G HA3 -0.087 3.868 3.960 -0.009 0.000 0.211 326 G C 1.158 176.110 174.900 0.088 0.000 1.149 326 G CA 0.632 45.787 45.100 0.092 0.000 0.785 326 G HN 0.448 nan 8.290 nan 0.000 0.536 327 S N -0.971 114.787 115.700 0.096 0.000 2.578 327 S HA 0.510 4.975 4.470 -0.009 0.000 0.228 327 S C 2.212 176.878 174.600 0.109 0.000 1.022 327 S CA 0.948 59.208 58.200 0.099 0.000 0.967 327 S CB 0.489 63.753 63.200 0.106 0.000 0.914 327 S HN 0.333 nan 8.310 nan 0.000 0.515 328 A N 2.098 124.985 122.820 0.111 0.000 1.908 328 A HA 0.035 4.349 4.320 -0.009 0.000 0.218 328 A C 2.208 179.897 177.584 0.175 0.000 1.181 328 A CA 2.018 54.138 52.037 0.138 0.000 0.627 328 A CB -1.133 17.940 19.000 0.122 0.000 0.818 328 A HN 0.451 nan 8.150 nan 0.000 0.445 329 V N 0.004 119.995 119.914 0.130 0.000 2.358 329 V HA -0.238 3.877 4.120 -0.009 0.000 0.246 329 V C 2.381 178.509 176.094 0.057 0.000 1.047 329 V CA 2.180 64.483 62.300 0.004 0.000 1.035 329 V CB -0.865 30.840 31.823 -0.196 0.000 0.658 329 V HN 0.646 nan 8.190 nan 0.000 0.452 330 E N 0.590 120.846 120.200 0.093 0.000 2.077 330 E HA -0.187 4.157 4.350 -0.009 0.000 0.193 330 E C 2.332 179.003 176.600 0.119 0.000 0.989 330 E CA 1.312 57.773 56.400 0.101 0.000 0.800 330 E CB -0.359 29.392 29.700 0.084 0.000 0.746 330 E HN 0.590 nan 8.360 nan 0.000 0.452 331 A N 1.634 124.538 122.820 0.141 0.000 1.933 331 A HA -0.184 4.131 4.320 -0.009 0.000 0.218 331 A C 2.138 179.803 177.584 0.135 0.000 1.175 331 A CA 1.263 53.411 52.037 0.185 0.000 0.628 331 A CB -0.441 18.690 19.000 0.218 0.000 0.814 331 A HN 0.212 nan 8.150 nan 0.000 0.444 332 M N -1.492 118.111 119.600 0.003 0.000 2.132 332 M HA -0.090 4.385 4.480 -0.009 0.000 0.263 332 M C 1.736 177.818 176.300 -0.363 0.000 1.065 332 M CA 1.802 56.822 55.300 -0.466 0.000 1.122 332 M CB -0.497 31.836 32.600 -0.445 0.000 1.365 332 M HN 0.381 nan 8.290 nan 0.000 0.411 333 F N 0.315 120.168 119.950 -0.161 0.000 2.259 333 F HA -0.172 4.351 4.527 -0.007 0.000 0.298 333 F C 2.138 177.987 175.800 0.082 0.000 1.088 333 F CA 0.822 58.741 58.000 -0.135 0.000 1.358 333 F CB -0.800 37.901 39.000 -0.499 0.000 1.040 333 F HN 0.161 nan 8.300 nan 0.000 0.505 334 L N 0.354 121.735 121.223 0.262 0.000 2.056 334 L HA -0.129 4.206 4.340 -0.009 0.000 0.207 334 L C 2.493 179.475 176.870 0.187 0.000 1.078 334 L CA 1.638 56.679 54.840 0.335 0.000 0.749 334 L CB -0.679 41.559 42.059 0.298 0.000 0.901 334 L HN -0.054 nan 8.230 nan 0.000 0.433 335 R N -0.672 119.869 120.500 0.067 0.000 2.092 335 R HA -0.060 4.275 4.340 -0.009 0.000 0.231 335 R C 2.220 178.447 176.300 -0.122 0.000 1.119 335 R CA 1.793 57.867 56.100 -0.042 0.000 0.970 335 R CB -0.717 29.533 30.300 -0.084 0.000 0.864 335 R HN 0.439 nan 8.270 nan 0.000 0.440 336 S N 0.217 115.847 115.700 -0.117 0.000 2.368 336 S HA -0.094 4.371 4.470 -0.009 0.000 0.225 336 S C 1.965 176.367 174.600 -0.330 0.000 1.030 336 S CA 1.120 59.218 58.200 -0.169 0.000 0.999 336 S CB -0.443 62.720 63.200 -0.061 0.000 0.844 336 S HN 0.553 nan 8.310 nan 0.000 0.459 337 A N 1.427 124.111 122.820 -0.227 0.000 1.902 337 A HA -0.186 4.128 4.320 -0.009 0.000 0.217 337 A C 2.050 179.548 177.584 -0.144 0.000 1.181 337 A CA 1.794 53.667 52.037 -0.273 0.000 0.623 337 A CB -0.638 18.400 19.000 0.064 0.000 0.818 337 A HN 0.605 nan 8.150 nan 0.000 0.443 338 E N -0.157 119.909 120.200 -0.223 0.000 2.051 338 E HA -0.180 4.165 4.350 -0.009 0.000 0.192 338 E C 1.885 178.318 176.600 -0.280 0.000 0.991 338 E CA 1.432 57.511 56.400 -0.535 0.000 0.799 338 E CB -0.233 28.882 29.700 -0.976 0.000 0.748 338 E HN 0.674 nan 8.360 nan 0.000 0.449 339 I N 0.306 120.756 120.570 -0.201 0.000 2.286 339 I HA -0.216 3.949 4.170 -0.009 0.000 0.248 339 I C 2.268 178.349 176.117 -0.060 0.000 1.115 339 I CA 0.720 61.948 61.300 -0.119 0.000 1.392 339 I CB -0.282 37.660 38.000 -0.096 0.000 1.065 339 I HN 0.179 nan 8.210 nan 0.000 0.418 340 F N 1.954 121.765 119.950 -0.233 0.000 2.186 340 F HA -0.124 4.397 4.527 -0.010 0.000 0.299 340 F C 1.951 177.708 175.800 -0.073 0.000 1.090 340 F CA 1.507 59.400 58.000 -0.180 0.000 1.307 340 F CB -0.142 38.619 39.000 -0.398 0.000 1.019 340 F HN 0.075 nan 8.300 nan 0.000 0.489 341 N N 0.670 119.363 118.700 -0.012 0.000 2.276 341 N HA 0.009 4.744 4.740 -0.009 0.000 0.212 341 N C -0.121 175.371 175.510 -0.030 0.000 1.127 341 N CA 0.013 53.053 53.050 -0.016 0.000 0.834 341 N CB 0.170 38.728 38.487 0.119 0.000 1.014 341 N HN 0.256 nan 8.380 nan 0.000 0.491 342 K N 1.595 121.955 120.400 -0.066 0.000 2.218 342 K HA 0.076 4.391 4.320 -0.009 0.000 0.276 342 K C 0.081 176.652 176.600 -0.048 0.000 1.022 342 K CA -0.479 55.782 56.287 -0.045 0.000 0.946 342 K CB 0.720 33.187 32.500 -0.056 0.000 1.000 342 K HN -0.282 nan 8.250 nan 0.000 0.468 343 K N 4.277 124.662 120.400 -0.024 0.000 2.453 343 K HA 0.054 4.369 4.320 -0.009 0.000 0.280 343 K C -0.262 176.318 176.600 -0.033 0.000 1.045 343 K CA 0.452 56.722 56.287 -0.028 0.000 1.059 343 K CB -0.069 32.423 32.500 -0.014 0.000 0.901 343 K HN 0.524 nan 8.250 nan 0.000 0.475 344 L N 3.988 125.184 121.223 -0.045 0.000 2.333 344 L HA 0.427 4.761 4.340 -0.009 0.000 0.263 344 L C -2.033 174.758 176.870 -0.131 0.000 1.014 344 L CA -2.415 52.402 54.840 -0.039 0.000 0.820 344 L CB 1.798 43.876 42.059 0.032 0.000 1.352 344 L HN 0.370 nan 8.230 nan 0.000 0.421 345 P HA -0.044 nan 4.420 nan 0.000 0.267 345 P C -0.382 176.646 177.300 -0.453 0.000 1.195 345 P CA 0.027 62.848 63.100 -0.465 0.000 0.773 345 P CB 0.436 31.636 31.700 -0.835 0.000 0.837 346 S N 1.334 116.874 115.700 -0.267 0.000 2.573 346 S HA 0.222 4.687 4.470 -0.009 0.000 0.297 346 S C 1.612 176.153 174.600 -0.098 0.000 1.280 346 S CA 1.110 59.225 58.200 -0.142 0.000 1.061 346 S CB -0.996 62.151 63.200 -0.088 0.000 0.812 346 S HN 0.891 nan 8.310 nan 0.000 0.500 347 G N 4.312 113.104 108.800 -0.014 0.000 2.417 347 G HA2 -0.315 3.640 3.960 -0.009 0.000 0.233 347 G HA3 -0.315 3.640 3.960 -0.009 0.000 0.233 347 G C 0.821 175.806 174.900 0.141 0.000 1.103 347 G CA 0.724 45.861 45.100 0.062 0.000 0.647 347 G HN 0.871 nan 8.290 nan 0.000 0.512 348 H N 0.851 119.909 119.070 -0.021 0.000 2.353 348 H HA -0.085 4.465 4.556 -0.009 0.000 0.298 348 H C 2.910 178.214 175.328 -0.040 0.000 1.103 348 H CA 1.301 57.336 56.048 -0.022 0.000 1.293 348 H CB -0.006 29.741 29.762 -0.025 0.000 1.372 348 H HN 0.498 nan 8.280 nan 0.000 0.501 349 S N 0.585 116.321 115.700 0.059 0.000 2.400 349 S HA -0.154 4.310 4.470 -0.009 0.000 0.232 349 S C 1.452 176.030 174.600 -0.038 0.000 1.025 349 S CA 1.733 59.892 58.200 -0.069 0.000 0.993 349 S CB -0.211 62.916 63.200 -0.121 0.000 0.808 349 S HN 0.500 nan 8.310 nan 0.000 0.478 350 D N 0.882 121.291 120.400 0.015 0.000 2.183 350 D HA -0.008 4.627 4.640 -0.009 0.000 0.203 350 D C 1.791 178.122 176.300 0.053 0.000 0.969 350 D CA 0.342 54.361 54.000 0.032 0.000 0.842 350 D CB -0.133 40.684 40.800 0.028 0.000 0.957 350 D HN 0.154 nan 8.370 nan 0.000 0.484 351 L N 0.425 121.681 121.223 0.055 0.000 2.044 351 L HA 0.002 4.337 4.340 -0.009 0.000 0.205 351 L C 1.874 178.795 176.870 0.085 0.000 1.075 351 L CA 1.221 56.092 54.840 0.051 0.000 0.747 351 L CB -0.727 41.340 42.059 0.012 0.000 0.903 351 L HN 0.056 nan 8.230 nan 0.000 0.435 352 L N 0.127 121.401 121.223 0.085 0.000 1.990 352 L HA -0.271 4.063 4.340 -0.009 0.000 0.213 352 L C 2.538 179.588 176.870 0.299 0.000 1.072 352 L CA 2.388 57.316 54.840 0.147 0.000 0.755 352 L CB -0.943 41.164 42.059 0.079 0.000 0.889 352 L HN 0.586 nan 8.230 nan 0.000 0.432 353 E N -0.852 119.550 120.200 0.337 0.000 2.085 353 E HA -0.255 4.090 4.350 -0.009 0.000 0.194 353 E C 2.022 178.807 176.600 0.309 0.000 0.994 353 E CA 1.243 57.963 56.400 0.533 0.000 0.801 353 E CB -0.192 29.736 29.700 0.379 0.000 0.743 353 E HN 0.637 nan 8.360 nan 0.000 0.453 354 A N 1.293 124.216 122.820 0.172 0.000 1.898 354 A HA -0.140 4.175 4.320 -0.009 0.000 0.216 354 A C 2.138 179.816 177.584 0.155 0.000 1.181 354 A CA 1.022 53.129 52.037 0.116 0.000 0.620 354 A CB -0.338 18.703 19.000 0.069 0.000 0.819 354 A HN 0.126 nan 8.150 nan 0.000 0.442 355 R N 0.018 120.625 120.500 0.177 0.000 2.080 355 R HA -0.094 4.241 4.340 -0.009 0.000 0.236 355 R C 2.032 178.475 176.300 0.238 0.000 1.137 355 R CA 1.680 57.891 56.100 0.186 0.000 0.943 355 R CB -1.069 29.340 30.300 0.182 0.000 0.846 355 R HN 0.641 nan 8.270 nan 0.000 0.431 356 I N 0.427 121.188 120.570 0.318 0.000 2.226 356 I HA -0.253 3.912 4.170 -0.009 0.000 0.245 356 I C 2.840 179.157 176.117 0.334 0.000 1.100 356 I CA 1.151 62.661 61.300 0.351 0.000 1.374 356 I CB -0.364 37.900 38.000 0.441 0.000 1.057 356 I HN 0.154 nan 8.210 nan 0.000 0.413 357 R N 1.209 121.950 120.500 0.402 0.000 2.105 357 R HA -0.133 4.201 4.340 -0.009 0.000 0.239 357 R C 1.181 177.570 176.300 0.149 0.000 1.135 357 R CA 1.451 57.738 56.100 0.313 0.000 0.967 357 R CB -0.091 30.307 30.300 0.164 0.000 0.861 357 R HN 0.427 nan 8.270 nan 0.000 0.442 358 N N 0.207 118.984 118.700 0.128 0.000 2.380 358 N HA 0.004 4.738 4.740 -0.009 0.000 0.255 358 N C 0.458 176.021 175.510 0.089 0.000 1.158 358 N CA 0.225 53.321 53.050 0.077 0.000 0.878 358 N CB 1.027 39.558 38.487 0.073 0.000 1.138 358 N HN 0.263 nan 8.380 nan 0.000 0.509 359 S N -0.852 114.905 115.700 0.095 0.000 2.453 359 S HA 0.076 4.541 4.470 -0.009 0.000 0.231 359 S C 1.540 176.212 174.600 0.121 0.000 1.005 359 S CA 1.037 59.350 58.200 0.189 0.000 0.949 359 S CB 0.259 63.638 63.200 0.298 0.000 0.774 359 S HN 0.401 nan 8.310 nan 0.000 0.510 360 G N 0.246 108.904 108.800 -0.236 0.000 2.260 360 G HA2 -0.138 3.817 3.960 -0.009 0.000 0.179 360 G HA3 -0.138 3.817 3.960 -0.009 0.000 0.179 360 G C -0.085 174.116 174.900 -1.164 0.000 1.002 360 G CA -0.215 44.583 45.100 -0.504 0.000 0.677 360 G HN 0.546 nan 8.290 nan 0.000 0.486 361 I N 2.957 122.783 120.570 -1.240 0.000 2.692 361 I HA 0.555 4.720 4.170 -0.009 0.000 0.284 361 I C 0.813 176.739 176.117 -0.318 0.000 1.159 361 I CA -0.211 60.539 61.300 -0.918 0.000 1.423 361 I CB 1.027 38.690 38.000 -0.562 0.000 1.380 361 I HN 0.147 nan 8.210 nan 0.000 0.580 362 S N 5.832 121.478 115.700 -0.090 0.000 2.549 362 S HA 0.018 4.483 4.470 -0.009 0.000 0.283 362 S C 0.756 175.393 174.600 0.061 0.000 1.320 362 S CA -0.361 57.873 58.200 0.056 0.000 1.058 362 S CB 0.440 63.783 63.200 0.239 0.000 0.882 362 S HN 0.656 nan 8.310 nan 0.000 0.498 363 D N 1.983 122.385 120.400 0.002 0.000 2.190 363 D HA -0.149 4.485 4.640 -0.009 0.000 0.200 363 D C 1.642 177.903 176.300 -0.065 0.000 0.992 363 D CA 1.070 55.062 54.000 -0.013 0.000 0.854 363 D CB -0.129 40.655 40.800 -0.027 0.000 0.936 363 D HN 0.760 nan 8.370 nan 0.000 0.462 364 E N -1.031 119.076 120.200 -0.155 0.000 2.219 364 E HA -0.204 4.141 4.350 -0.009 0.000 0.198 364 E C 0.766 177.031 176.600 -0.559 0.000 0.998 364 E CA 0.968 57.118 56.400 -0.416 0.000 0.818 364 E CB 0.050 29.370 29.700 -0.634 0.000 0.741 364 E HN 0.463 nan 8.360 nan 0.000 0.477 365 Y N -1.561 118.715 120.300 -0.040 0.000 2.445 365 Y HA 0.254 4.800 4.550 -0.008 0.000 0.247 365 Y C 1.519 177.407 175.900 -0.021 0.000 1.129 365 Y CA -0.333 57.744 58.100 -0.038 0.000 1.251 365 Y CB 0.402 38.861 38.460 -0.000 0.000 1.176 365 Y HN -0.002 nan 8.280 nan 0.000 0.522 366 I N -0.385 120.255 120.570 0.117 0.000 2.394 366 I HA -0.231 3.934 4.170 -0.009 0.000 0.251 366 I C 1.896 178.132 176.117 0.198 0.000 1.136 366 I CA 1.445 62.841 61.300 0.161 0.000 1.425 366 I CB -0.387 37.732 38.000 0.199 0.000 1.079 366 I HN 0.187 nan 8.210 nan 0.000 0.425 367 T N 1.402 116.013 114.554 0.093 0.000 2.668 367 T HA -0.063 4.282 4.350 -0.009 0.000 0.262 367 T C -0.322 174.410 174.700 0.053 0.000 1.045 367 T CA 1.425 63.569 62.100 0.074 0.000 1.152 367 T CB -1.321 67.543 68.868 -0.006 0.000 0.864 367 T HN 0.231 nan 8.240 nan 0.000 0.419 368 P HA -0.001 nan 4.420 nan 0.000 0.217 368 P C 1.729 179.056 177.300 0.045 0.000 1.150 368 P CA 0.910 63.975 63.100 -0.059 0.000 0.832 368 P CB -0.143 31.419 31.700 -0.230 0.000 0.787 369 M N -1.931 117.674 119.600 0.007 0.000 2.086 369 M HA -0.176 4.299 4.480 -0.009 0.000 0.261 369 M C 1.639 177.571 176.300 -0.613 0.000 1.067 369 M CA 2.060 57.208 55.300 -0.254 0.000 1.116 369 M CB -0.437 31.909 32.600 -0.423 0.000 1.348 369 M HN -0.181 nan 8.290 nan 0.000 0.407 370 F N -0.437 119.343 119.950 -0.283 0.000 2.259 370 F HA -0.123 4.399 4.527 -0.008 0.000 0.298 370 F C 2.942 178.719 175.800 -0.037 0.000 1.088 370 F CA 1.446 59.324 58.000 -0.203 0.000 1.358 370 F CB -0.949 38.008 39.000 -0.073 0.000 1.040 370 F HN 0.248 nan 8.300 nan 0.000 0.505 371 S N -0.085 115.716 115.700 0.168 0.000 2.370 371 S HA -0.268 4.197 4.470 -0.009 0.000 0.226 371 S C 2.123 176.837 174.600 0.189 0.000 1.033 371 S CA 1.442 59.734 58.200 0.153 0.000 1.011 371 S CB -0.676 62.587 63.200 0.106 0.000 0.852 371 S HN 0.362 nan 8.310 nan 0.000 0.457 372 F N 1.181 121.171 119.950 0.067 0.000 2.113 372 F HA 0.005 4.526 4.527 -0.010 0.000 0.297 372 F C 1.883 177.805 175.800 0.204 0.000 1.103 372 F CA 1.346 59.419 58.000 0.123 0.000 1.248 372 F CB -0.759 38.342 39.000 0.168 0.000 0.999 372 F HN 0.226 nan 8.300 nan 0.000 0.475 373 Y N 1.213 121.461 120.300 -0.087 0.000 2.128 373 Y HA -0.223 4.322 4.550 -0.008 0.000 0.284 373 Y C 2.432 178.316 175.900 -0.026 0.000 1.154 373 Y CA 1.292 59.287 58.100 -0.175 0.000 1.149 373 Y CB -1.222 37.052 38.460 -0.310 0.000 0.976 373 Y HN 0.037 nan 8.280 nan 0.000 0.505 374 K N -0.121 120.426 120.400 0.245 0.000 2.057 374 K HA -0.068 4.246 4.320 -0.009 0.000 0.206 374 K C 2.224 178.885 176.600 0.103 0.000 1.050 374 K CA 1.162 57.577 56.287 0.213 0.000 0.935 374 K CB -0.801 31.823 32.500 0.207 0.000 0.715 374 K HN 0.188 nan 8.250 nan 0.000 0.439 375 S N 1.440 117.167 115.700 0.045 0.000 2.383 375 S HA -0.077 4.388 4.470 -0.009 0.000 0.229 375 S C 1.940 176.513 174.600 -0.045 0.000 1.030 375 S CA 0.835 59.041 58.200 0.010 0.000 1.002 375 S CB -0.119 63.099 63.200 0.030 0.000 0.829 375 S HN 0.141 nan 8.310 nan 0.000 0.467 376 I N 1.510 121.986 120.570 -0.157 0.000 2.286 376 I HA -0.069 4.095 4.170 -0.009 0.000 0.245 376 I C 2.684 178.812 176.117 0.017 0.000 1.104 376 I CA 1.290 62.508 61.300 -0.137 0.000 1.397 376 I CB -1.909 35.936 38.000 -0.258 0.000 1.072 376 I HN 0.350 nan 8.210 nan 0.000 0.417 377 G N 0.650 109.495 108.800 0.075 0.000 2.432 377 G HA2 -0.220 3.735 3.960 -0.009 0.000 0.219 377 G HA3 -0.220 3.735 3.960 -0.009 0.000 0.219 377 G C 1.439 176.396 174.900 0.094 0.000 1.135 377 G CA 0.281 45.451 45.100 0.118 0.000 0.767 377 G HN 0.460 nan 8.290 nan 0.000 0.550 378 E N -0.237 120.011 120.200 0.078 0.000 2.478 378 E HA 0.094 4.439 4.350 -0.009 0.000 0.198 378 E C 1.915 178.566 176.600 0.085 0.000 1.046 378 E CA -0.010 56.434 56.400 0.073 0.000 0.870 378 E CB -0.012 29.727 29.700 0.065 0.000 0.818 378 E HN 0.416 nan 8.360 nan 0.000 0.527 379 L N 0.351 121.632 121.223 0.096 0.000 2.585 379 L HA 0.068 4.402 4.340 -0.009 0.000 0.226 379 L C 0.167 177.164 176.870 0.212 0.000 1.113 379 L CA -0.141 54.800 54.840 0.169 0.000 0.876 379 L CB 0.200 42.319 42.059 0.099 0.000 1.072 379 L HN -0.069 nan 8.230 nan 0.000 0.468 380 K N 0.493 120.971 120.400 0.130 0.000 3.071 380 K HA -0.194 4.120 4.320 -0.009 0.000 0.262 380 K C -0.019 176.668 176.600 0.145 0.000 0.977 380 K CA 1.015 57.379 56.287 0.129 0.000 0.721 380 K CB -1.976 30.585 32.500 0.102 0.000 1.293 380 K HN 0.412 nan 8.250 nan 0.000 0.475 381 M N 0.485 120.118 119.600 0.056 0.000 2.252 381 M HA -0.006 4.469 4.480 -0.009 0.000 0.333 381 M C 1.472 177.725 176.300 -0.078 0.000 1.111 381 M CA 0.660 55.887 55.300 -0.122 0.000 1.140 381 M CB 0.341 32.559 32.600 -0.637 0.000 1.538 381 M HN 0.328 nan 8.290 nan 0.000 0.448 382 T N -1.355 113.105 114.554 -0.157 0.000 2.897 382 T HA 0.230 4.575 4.350 -0.009 0.000 0.278 382 T C 0.872 175.611 174.700 0.064 0.000 0.981 382 T CA -0.775 61.271 62.100 -0.089 0.000 0.973 382 T CB 0.982 69.690 68.868 -0.266 0.000 1.092 382 T HN 0.811 nan 8.240 nan 0.000 0.543 383 Q N 0.486 120.347 119.800 0.102 0.000 2.124 383 Q HA -0.166 4.168 4.340 -0.009 0.000 0.202 383 Q C 1.635 177.657 176.000 0.038 0.000 0.977 383 Q CA 1.489 57.380 55.803 0.146 0.000 0.850 383 Q CB -0.349 28.451 28.738 0.104 0.000 0.901 383 Q HN 0.807 nan 8.270 nan 0.000 0.429 384 E N 1.567 121.764 120.200 -0.005 0.000 2.150 384 E HA -0.169 4.176 4.350 -0.009 0.000 0.193 384 E C 1.622 178.184 176.600 -0.064 0.000 0.985 384 E CA 1.189 57.573 56.400 -0.026 0.000 0.814 384 E CB -0.155 29.547 29.700 0.004 0.000 0.752 384 E HN 0.647 nan 8.360 nan 0.000 0.466 385 E N 0.240 120.387 120.200 -0.089 0.000 2.072 385 E HA -0.121 4.224 4.350 -0.009 0.000 0.190 385 E C 1.933 178.430 176.600 -0.171 0.000 0.982 385 E CA 0.772 57.094 56.400 -0.130 0.000 0.803 385 E CB -0.267 29.327 29.700 -0.178 0.000 0.755 385 E HN 0.233 nan 8.360 nan 0.000 0.453 386 Y N 1.009 121.226 120.300 -0.140 0.000 2.128 386 Y HA -0.260 4.285 4.550 -0.009 0.000 0.284 386 Y C 2.454 178.104 175.900 -0.418 0.000 1.154 386 Y CA 1.306 59.291 58.100 -0.192 0.000 1.149 386 Y CB -0.698 37.677 38.460 -0.142 0.000 0.976 386 Y HN 0.056 nan 8.280 nan 0.000 0.505 387 A N -0.019 122.466 122.820 -0.559 0.000 1.877 387 A HA -0.170 4.145 4.320 -0.009 0.000 0.216 387 A C 2.309 179.783 177.584 -0.184 0.000 1.186 387 A CA 1.751 53.293 52.037 -0.825 0.000 0.620 387 A CB -1.147 17.465 19.000 -0.647 0.000 0.822 387 A HN 0.466 nan 8.150 nan 0.000 0.443 388 L N -1.313 119.867 121.223 -0.072 0.000 2.046 388 L HA -0.175 4.159 4.340 -0.009 0.000 0.208 388 L C 2.557 179.463 176.870 0.060 0.000 1.077 388 L CA 1.060 55.922 54.840 0.038 0.000 0.747 388 L CB -0.493 41.590 42.059 0.040 0.000 0.896 388 L HN 0.393 nan 8.230 nan 0.000 0.432 389 L N -0.478 120.757 121.223 0.020 0.000 2.083 389 L HA -0.190 4.144 4.340 -0.009 0.000 0.209 389 L C 2.499 179.426 176.870 0.094 0.000 1.083 389 L CA 1.989 56.855 54.840 0.045 0.000 0.752 389 L CB -0.734 41.333 42.059 0.013 0.000 0.899 389 L HN 0.179 nan 8.230 nan 0.000 0.433 390 T N -0.603 114.009 114.554 0.098 0.000 2.746 390 T HA -0.141 4.203 4.350 -0.009 0.000 0.267 390 T C 1.898 176.736 174.700 0.230 0.000 1.039 390 T CA 1.214 63.405 62.100 0.151 0.000 1.142 390 T CB -0.411 68.532 68.868 0.125 0.000 0.866 390 T HN 0.484 nan 8.240 nan 0.000 0.444 391 A N 1.095 124.087 122.820 0.287 0.000 1.902 391 A HA -0.001 4.313 4.320 -0.009 0.000 0.217 391 A C 2.258 179.949 177.584 0.178 0.000 1.181 391 A CA 1.156 53.373 52.037 0.300 0.000 0.623 391 A CB -0.742 18.413 19.000 0.258 0.000 0.818 391 A HN 0.523 nan 8.150 nan 0.000 0.443 392 I N -0.580 120.077 120.570 0.144 0.000 2.315 392 I HA -0.193 3.972 4.170 -0.009 0.000 0.248 392 I C 2.304 178.488 176.117 0.111 0.000 1.117 392 I CA 0.859 62.228 61.300 0.115 0.000 1.404 392 I CB -0.239 37.819 38.000 0.096 0.000 1.071 392 I HN 0.144 nan 8.210 nan 0.000 0.419 393 V N 1.173 121.158 119.914 0.119 0.000 2.343 393 V HA -0.280 3.835 4.120 -0.009 0.000 0.247 393 V C 2.293 178.459 176.094 0.121 0.000 1.051 393 V CA 1.932 64.301 62.300 0.114 0.000 1.036 393 V CB -0.368 31.530 31.823 0.124 0.000 0.654 393 V HN 0.331 nan 8.190 nan 0.000 0.451 394 I N -0.474 120.179 120.570 0.139 0.000 2.252 394 I HA -0.178 3.987 4.170 -0.009 0.000 0.245 394 I C 1.339 177.540 176.117 0.139 0.000 1.102 394 I CA 1.424 62.802 61.300 0.129 0.000 1.385 394 I CB -0.149 37.923 38.000 0.120 0.000 1.064 394 I HN 0.202 nan 8.210 nan 0.000 0.414 395 L N 1.273 122.579 121.223 0.138 0.000 2.955 395 L HA 0.141 4.475 4.340 -0.009 0.000 0.238 395 L C 0.143 177.084 176.870 0.119 0.000 1.359 395 L CA -0.214 54.715 54.840 0.147 0.000 1.214 395 L CB -0.575 41.569 42.059 0.141 0.000 1.600 395 L HN 0.045 nan 8.230 nan 0.000 0.442 396 S N 1.918 117.685 115.700 0.112 0.000 2.416 396 S HA 0.173 4.637 4.470 -0.009 0.000 0.287 396 S C -1.195 173.455 174.600 0.084 0.000 1.139 396 S CA -1.012 57.242 58.200 0.090 0.000 1.058 396 S CB 1.049 64.299 63.200 0.083 0.000 0.967 396 S HN 0.231 nan 8.310 nan 0.000 0.495 397 P HA -0.088 nan 4.420 nan 0.000 0.219 397 P C 0.459 177.788 177.300 0.050 0.000 1.150 397 P CA 0.916 64.052 63.100 0.060 0.000 0.814 397 P CB -0.100 31.630 31.700 0.051 0.000 0.787 398 D N -0.266 120.162 120.400 0.046 0.000 2.652 398 D HA 0.020 4.655 4.640 -0.009 0.000 0.247 398 D C 0.461 176.783 176.300 0.037 0.000 1.232 398 D CA -0.144 53.877 54.000 0.035 0.000 0.863 398 D CB -0.544 40.274 40.800 0.031 0.000 1.023 398 D HN 0.008 nan 8.370 nan 0.000 0.474 399 R N 0.276 120.806 120.500 0.049 0.000 2.573 399 R HA 0.289 4.623 4.340 -0.009 0.000 0.272 399 R C -0.209 176.119 176.300 0.046 0.000 1.009 399 R CA -0.698 55.438 56.100 0.059 0.000 1.059 399 R CB 0.873 31.225 30.300 0.086 0.000 1.112 399 R HN 0.093 nan 8.270 nan 0.000 0.517 400 Q N 1.596 121.423 119.800 0.046 0.000 2.394 400 Q HA 0.065 4.400 4.340 -0.009 0.000 0.248 400 Q C -0.526 175.534 176.000 0.099 0.000 0.992 400 Q CA 0.264 56.045 55.803 -0.036 0.000 0.888 400 Q CB 0.317 28.990 28.738 -0.108 0.000 1.257 400 Q HN 0.705 nan 8.270 nan 0.000 0.462 401 Y N -0.577 119.734 120.300 0.018 0.000 4.929 401 Y HA -0.305 4.240 4.550 -0.009 0.000 0.253 401 Y C -0.050 175.861 175.900 0.018 0.000 0.946 401 Y CA 0.455 58.565 58.100 0.016 0.000 1.905 401 Y CB -1.761 36.709 38.460 0.017 0.000 1.400 401 Y HN 0.532 nan 8.280 nan 0.000 0.531 402 I N 2.011 122.656 120.570 0.125 0.000 2.587 402 I HA -0.105 4.060 4.170 -0.009 0.000 0.284 402 I C 1.404 177.554 176.117 0.055 0.000 1.134 402 I CA 0.600 61.951 61.300 0.085 0.000 1.410 402 I CB 0.966 39.006 38.000 0.066 0.000 1.392 402 I HN 0.227 nan 8.210 nan 0.000 0.545 403 K N 3.217 123.647 120.400 0.050 0.000 2.128 403 K HA -0.027 4.288 4.320 -0.009 0.000 0.202 403 K C 0.424 177.035 176.600 0.018 0.000 1.050 403 K CA 0.727 57.034 56.287 0.033 0.000 0.966 403 K CB 0.149 32.667 32.500 0.031 0.000 0.759 403 K HN 0.486 nan 8.250 nan 0.000 0.454 404 D N 0.797 121.206 120.400 0.014 0.000 2.479 404 D HA 0.128 4.763 4.640 -0.009 0.000 0.247 404 D C 0.366 176.674 176.300 0.013 0.000 1.119 404 D CA -0.113 53.892 54.000 0.007 0.000 0.922 404 D CB 0.476 41.274 40.800 -0.004 0.000 1.014 404 D HN -0.020 nan 8.370 nan 0.000 0.510 405 R N 1.370 121.880 120.500 0.017 0.000 2.115 405 R HA -0.071 4.264 4.340 -0.009 0.000 0.226 405 R C 1.723 178.037 176.300 0.023 0.000 1.100 405 R CA 0.606 56.720 56.100 0.024 0.000 0.980 405 R CB 0.288 30.601 30.300 0.022 0.000 0.875 405 R HN 0.466 nan 8.270 nan 0.000 0.445 406 E N 1.035 121.245 120.200 0.016 0.000 2.110 406 E HA -0.182 4.163 4.350 -0.009 0.000 0.193 406 E C 1.895 178.505 176.600 0.017 0.000 0.988 406 E CA 1.110 57.520 56.400 0.016 0.000 0.804 406 E CB 0.013 29.720 29.700 0.010 0.000 0.745 406 E HN 0.340 nan 8.360 nan 0.000 0.458 407 A N 0.450 123.277 122.820 0.011 0.000 1.902 407 A HA -0.142 4.173 4.320 -0.009 0.000 0.217 407 A C 2.373 179.969 177.584 0.021 0.000 1.181 407 A CA 1.500 53.542 52.037 0.008 0.000 0.623 407 A CB -0.594 18.401 19.000 -0.007 0.000 0.818 407 A HN 0.226 nan 8.150 nan 0.000 0.443 408 V N 0.058 119.990 119.914 0.030 0.000 2.358 408 V HA -0.254 3.861 4.120 -0.009 0.000 0.246 408 V C 2.350 178.480 176.094 0.059 0.000 1.047 408 V CA 2.152 64.485 62.300 0.054 0.000 1.035 408 V CB -0.946 30.916 31.823 0.065 0.000 0.658 408 V HN 0.631 nan 8.190 nan 0.000 0.452 409 E N 0.437 120.666 120.200 0.047 0.000 2.049 409 E HA -0.287 4.058 4.350 -0.009 0.000 0.198 409 E C 2.252 178.879 176.600 0.046 0.000 1.007 409 E CA 1.584 58.012 56.400 0.047 0.000 0.809 409 E CB -0.257 29.465 29.700 0.038 0.000 0.749 409 E HN 0.587 nan 8.360 nan 0.000 0.450 410 K N 0.454 120.876 120.400 0.036 0.000 2.160 410 K HA -0.164 4.150 4.320 -0.009 0.000 0.206 410 K C 2.100 178.724 176.600 0.039 0.000 1.047 410 K CA 1.092 57.398 56.287 0.032 0.000 0.930 410 K CB -0.133 32.380 32.500 0.022 0.000 0.720 410 K HN 0.168 nan 8.250 nan 0.000 0.450 411 L N 0.246 121.500 121.223 0.051 0.000 2.270 411 L HA -0.067 4.268 4.340 -0.009 0.000 0.210 411 L C 2.651 179.565 176.870 0.073 0.000 1.104 411 L CA 0.712 55.591 54.840 0.064 0.000 0.804 411 L CB -0.216 41.894 42.059 0.086 0.000 0.937 411 L HN 0.256 nan 8.230 nan 0.000 0.450 412 Q N 0.132 119.977 119.800 0.075 0.000 2.212 412 Q HA -0.136 4.199 4.340 -0.009 0.000 0.199 412 Q C 1.895 177.941 176.000 0.077 0.000 0.950 412 Q CA 0.700 56.552 55.803 0.082 0.000 0.863 412 Q CB 0.340 29.128 28.738 0.085 0.000 0.944 412 Q HN 0.422 nan 8.270 nan 0.000 0.465 413 E N 0.856 121.095 120.200 0.064 0.000 2.049 413 E HA -0.191 4.154 4.350 -0.009 0.000 0.198 413 E C -0.724 175.908 176.600 0.053 0.000 1.007 413 E CA 1.671 58.106 56.400 0.058 0.000 0.809 413 E CB -1.410 28.316 29.700 0.043 0.000 0.749 413 E HN 0.507 nan 8.360 nan 0.000 0.450 414 P HA -0.124 nan 4.420 nan 0.000 0.218 414 P C 1.844 179.170 177.300 0.043 0.000 1.148 414 P CA 1.152 64.272 63.100 0.033 0.000 0.822 414 P CB -0.171 31.546 31.700 0.028 0.000 0.784 415 L N -1.284 119.977 121.223 0.064 0.000 2.056 415 L HA -0.106 4.229 4.340 -0.009 0.000 0.207 415 L C 2.848 179.776 176.870 0.096 0.000 1.078 415 L CA 1.085 55.972 54.840 0.079 0.000 0.749 415 L CB -1.090 41.025 42.059 0.094 0.000 0.901 415 L HN -0.107 nan 8.230 nan 0.000 0.433 416 L N -0.209 121.083 121.223 0.116 0.000 2.046 416 L HA -0.236 4.099 4.340 -0.009 0.000 0.208 416 L C 2.190 179.104 176.870 0.074 0.000 1.077 416 L CA 1.272 56.221 54.840 0.182 0.000 0.747 416 L CB -0.598 41.589 42.059 0.213 0.000 0.896 416 L HN 0.234 nan 8.230 nan 0.000 0.432 417 D N -0.469 119.940 120.400 0.015 0.000 2.104 417 D HA -0.174 4.461 4.640 -0.009 0.000 0.194 417 D C 2.269 178.527 176.300 -0.071 0.000 0.994 417 D CA 1.159 55.125 54.000 -0.057 0.000 0.830 417 D CB -0.223 40.560 40.800 -0.029 0.000 0.959 417 D HN 0.030 nan 8.370 nan 0.000 0.452 418 V N 0.554 120.457 119.914 -0.018 0.000 2.295 418 V HA -0.202 3.912 4.120 -0.009 0.000 0.246 418 V C 2.350 178.440 176.094 -0.007 0.000 1.049 418 V CA 1.124 63.417 62.300 -0.012 0.000 1.024 418 V CB -0.482 31.350 31.823 0.014 0.000 0.648 418 V HN 0.180 nan 8.190 nan 0.000 0.447 419 L N 0.025 121.271 121.223 0.038 0.000 2.042 419 L HA -0.227 4.108 4.340 -0.009 0.000 0.210 419 L C 2.504 179.384 176.870 0.017 0.000 1.076 419 L CA 2.286 57.186 54.840 0.101 0.000 0.749 419 L CB -0.839 41.368 42.059 0.246 0.000 0.893 419 L HN 0.411 nan 8.230 nan 0.000 0.432 420 Q N -0.695 118.928 119.800 -0.295 0.000 2.096 420 Q HA -0.259 4.076 4.340 -0.009 0.000 0.204 420 Q C 2.232 178.050 176.000 -0.303 0.000 0.982 420 Q CA 1.980 57.315 55.803 -0.779 0.000 0.850 420 Q CB -0.042 28.043 28.738 -1.087 0.000 0.901 420 Q HN 0.517 nan 8.270 nan 0.000 0.422 421 K N 0.052 120.347 120.400 -0.174 0.000 2.057 421 K HA -0.122 4.193 4.320 -0.009 0.000 0.207 421 K C 2.177 178.766 176.600 -0.018 0.000 1.049 421 K CA 1.162 57.399 56.287 -0.083 0.000 0.931 421 K CB -0.118 32.346 32.500 -0.059 0.000 0.714 421 K HN 0.276 nan 8.250 nan 0.000 0.440 422 L N 0.537 121.766 121.223 0.008 0.000 2.042 422 L HA -0.279 4.056 4.340 -0.009 0.000 0.210 422 L C 2.632 179.579 176.870 0.128 0.000 1.076 422 L CA 1.127 56.005 54.840 0.062 0.000 0.749 422 L CB -0.631 41.464 42.059 0.059 0.000 0.893 422 L HN 0.334 nan 8.230 nan 0.000 0.432 423 C N -0.059 119.336 119.300 0.158 0.000 2.440 423 C HA -0.137 4.318 4.460 -0.009 0.000 0.278 423 C C 2.549 177.648 174.990 0.181 0.000 1.295 423 C CA 0.594 59.787 59.018 0.291 0.000 1.738 423 C CB -0.806 27.154 27.740 0.367 0.000 1.987 423 C HN 0.433 nan 8.230 nan 0.000 0.492 424 K N 0.299 120.749 120.400 0.083 0.000 2.504 424 K HA 0.129 4.444 4.320 -0.009 0.000 0.195 424 K C 1.329 177.949 176.600 0.033 0.000 1.036 424 K CA 0.765 57.077 56.287 0.042 0.000 0.984 424 K CB 0.008 32.506 32.500 -0.004 0.000 0.788 424 K HN 0.572 nan 8.250 nan 0.000 0.488 425 I N -0.954 119.649 120.570 0.055 0.000 3.136 425 I HA -0.119 4.045 4.170 -0.009 0.000 0.262 425 I C 2.343 178.495 176.117 0.058 0.000 1.132 425 I CA 0.146 61.474 61.300 0.048 0.000 1.450 425 I CB -0.143 37.889 38.000 0.054 0.000 1.315 425 I HN 0.232 nan 8.210 nan 0.000 0.460 426 H N 1.571 120.644 119.070 0.005 0.000 2.545 426 H HA -0.027 4.525 4.556 -0.008 0.000 0.282 426 H C 0.693 175.986 175.328 -0.058 0.000 1.020 426 H CA 1.026 57.066 56.048 -0.013 0.000 1.243 426 H CB 0.579 30.343 29.762 0.004 0.000 1.377 426 H HN 0.335 nan 8.280 nan 0.000 0.581 427 Q N -0.021 119.684 119.800 -0.158 0.000 3.316 427 Q HA 0.209 4.544 4.340 -0.009 0.000 0.295 427 Q C -2.377 173.562 176.000 -0.102 0.000 0.805 427 Q CA -1.576 54.080 55.803 -0.245 0.000 0.914 427 Q CB 1.285 29.791 28.738 -0.386 0.000 1.514 427 Q HN 0.204 nan 8.270 nan 0.000 0.387 428 P HA -0.176 nan 4.420 nan 0.000 0.223 428 P C 0.940 178.222 177.300 -0.030 0.000 1.151 428 P CA 0.914 63.994 63.100 -0.033 0.000 0.787 428 P CB 0.294 31.975 31.700 -0.033 0.000 0.788 429 E N -0.344 119.824 120.200 -0.053 0.000 2.208 429 E HA -0.130 4.215 4.350 -0.009 0.000 0.193 429 E C 0.438 177.025 176.600 -0.020 0.000 0.988 429 E CA 0.996 57.372 56.400 -0.039 0.000 0.828 429 E CB -0.919 28.749 29.700 -0.054 0.000 0.763 429 E HN 0.144 nan 8.360 nan 0.000 0.478 430 N N 2.215 120.902 118.700 -0.021 0.000 2.707 430 N HA 0.140 4.874 4.740 -0.009 0.000 0.235 430 N C -2.219 173.331 175.510 0.067 0.000 1.028 430 N CA -2.479 50.584 53.050 0.021 0.000 0.906 430 N CB 1.382 39.880 38.487 0.017 0.000 1.131 430 N HN -0.143 nan 8.380 nan 0.000 0.509 431 P HA 0.069 nan 4.420 nan 0.000 0.259 431 P C -0.220 177.141 177.300 0.101 0.000 1.480 431 P CA 0.492 63.637 63.100 0.076 0.000 0.842 431 P CB 0.505 32.234 31.700 0.049 0.000 1.513 432 Q N -2.137 117.737 119.800 0.123 0.000 2.113 432 Q HA 0.028 4.363 4.340 -0.009 0.000 0.225 432 Q C 1.369 177.462 176.000 0.155 0.000 0.786 432 Q CA -0.038 55.837 55.803 0.120 0.000 0.989 432 Q CB -0.209 28.579 28.738 0.083 0.000 1.174 432 Q HN 0.360 nan 8.270 nan 0.000 0.470 433 H N 0.572 119.694 119.070 0.086 0.000 2.319 433 H HA -0.142 4.408 4.556 -0.009 0.000 0.299 433 H C 1.626 177.023 175.328 0.114 0.000 1.092 433 H CA 2.016 58.117 56.048 0.088 0.000 1.302 433 H CB -0.162 29.659 29.762 0.097 0.000 1.373 433 H HN 0.192 nan 8.280 nan 0.000 0.497 434 F N 0.647 120.593 119.950 -0.007 0.000 2.102 434 F HA -0.101 4.420 4.527 -0.010 0.000 0.298 434 F C 2.526 178.290 175.800 -0.060 0.000 1.105 434 F CA 1.632 59.591 58.000 -0.068 0.000 1.239 434 F CB -0.957 38.043 39.000 0.001 0.000 0.991 434 F HN 0.246 nan 8.300 nan 0.000 0.474 435 A N -0.951 121.829 122.820 -0.065 0.000 1.972 435 A HA -0.234 4.080 4.320 -0.009 0.000 0.219 435 A C 2.406 179.892 177.584 -0.163 0.000 1.169 435 A CA 1.600 53.547 52.037 -0.150 0.000 0.635 435 A CB -1.766 17.238 19.000 0.007 0.000 0.810 435 A HN 0.628 nan 8.150 nan 0.000 0.446 436 C N -0.753 118.481 119.300 -0.110 0.000 2.450 436 C HA 0.096 4.550 4.460 -0.009 0.000 0.279 436 C C 2.586 177.489 174.990 -0.145 0.000 1.335 436 C CA 0.818 59.784 59.018 -0.087 0.000 1.749 436 C CB -1.487 26.238 27.740 -0.024 0.000 1.963 436 C HN 0.603 nan 8.230 nan 0.000 0.501 437 L N 0.168 121.235 121.223 -0.261 0.000 2.056 437 L HA -0.119 4.216 4.340 -0.009 0.000 0.207 437 L C 2.517 179.256 176.870 -0.219 0.000 1.078 437 L CA 1.406 56.087 54.840 -0.265 0.000 0.749 437 L CB -0.587 41.263 42.059 -0.350 0.000 0.901 437 L HN 0.367 nan 8.230 nan 0.000 0.433 438 L N -0.631 120.394 121.223 -0.331 0.000 2.201 438 L HA -0.092 4.243 4.340 -0.009 0.000 0.212 438 L C 2.557 179.355 176.870 -0.120 0.000 1.105 438 L CA 1.034 55.717 54.840 -0.261 0.000 0.775 438 L CB -0.945 40.882 42.059 -0.388 0.000 0.913 438 L HN 0.309 nan 8.230 nan 0.000 0.440 439 G N -0.444 108.298 108.800 -0.097 0.000 2.421 439 G HA2 -0.169 3.786 3.960 -0.009 0.000 0.217 439 G HA3 -0.169 3.786 3.960 -0.009 0.000 0.217 439 G C 1.666 176.583 174.900 0.029 0.000 1.143 439 G CA -0.004 45.078 45.100 -0.029 0.000 0.784 439 G HN 0.136 nan 8.290 nan 0.000 0.541 440 R N 0.262 120.793 120.500 0.052 0.000 2.189 440 R HA 0.159 4.494 4.340 -0.009 0.000 0.223 440 R C 2.450 178.875 176.300 0.209 0.000 1.092 440 R CA 0.194 56.401 56.100 0.178 0.000 0.989 440 R CB -0.789 29.627 30.300 0.193 0.000 0.876 440 R HN 0.402 nan 8.270 nan 0.000 0.457 441 L N 0.608 121.895 121.223 0.106 0.000 2.141 441 L HA -0.142 4.192 4.340 -0.009 0.000 0.209 441 L C 2.384 179.292 176.870 0.063 0.000 1.094 441 L CA 1.845 56.736 54.840 0.086 0.000 0.763 441 L CB -0.975 41.110 42.059 0.043 0.000 0.908 441 L HN 0.283 nan 8.230 nan 0.000 0.437 442 T N -3.298 111.285 114.554 0.050 0.000 2.857 442 T HA -0.228 4.116 4.350 -0.009 0.000 0.266 442 T C 1.666 176.384 174.700 0.029 0.000 1.048 442 T CA 1.184 63.304 62.100 0.034 0.000 1.139 442 T CB -0.203 68.677 68.868 0.020 0.000 0.874 442 T HN 0.366 nan 8.240 nan 0.000 0.455 443 E N 0.344 120.578 120.200 0.058 0.000 2.150 443 E HA -0.085 4.259 4.350 -0.009 0.000 0.193 443 E C 2.077 178.672 176.600 -0.007 0.000 0.985 443 E CA 0.638 57.067 56.400 0.050 0.000 0.814 443 E CB -0.199 29.612 29.700 0.184 0.000 0.752 443 E HN 0.406 nan 8.360 nan 0.000 0.466 444 L N 1.322 122.526 121.223 -0.032 0.000 2.131 444 L HA -0.112 4.223 4.340 -0.009 0.000 0.210 444 L C 2.126 179.018 176.870 0.037 0.000 1.092 444 L CA 1.564 56.310 54.840 -0.156 0.000 0.759 444 L CB -0.191 41.804 42.059 -0.107 0.000 0.903 444 L HN 0.017 nan 8.230 nan 0.000 0.435 445 R N -1.108 119.416 120.500 0.041 0.000 2.189 445 R HA -0.078 4.257 4.340 -0.009 0.000 0.218 445 R C 1.985 178.341 176.300 0.095 0.000 1.074 445 R CA 1.401 57.544 56.100 0.072 0.000 0.991 445 R CB -0.616 29.728 30.300 0.075 0.000 0.883 445 R HN 0.619 nan 8.270 nan 0.000 0.457 446 T N -1.780 112.767 114.554 -0.010 0.000 3.007 446 T HA -0.080 4.265 4.350 -0.009 0.000 0.270 446 T C 1.434 176.038 174.700 -0.161 0.000 1.107 446 T CA 0.823 62.859 62.100 -0.107 0.000 1.118 446 T CB -0.278 68.409 68.868 -0.303 0.000 0.889 446 T HN 0.087 nan 8.240 nan 0.000 0.506 447 F N 1.895 121.753 119.950 -0.153 0.000 2.748 447 F HA 0.227 4.750 4.527 -0.007 0.000 0.299 447 F C 2.283 178.050 175.800 -0.055 0.000 1.154 447 F CA -0.092 57.772 58.000 -0.226 0.000 1.446 447 F CB -0.513 38.099 39.000 -0.646 0.000 1.112 447 F HN 0.138 nan 8.300 nan 0.000 0.584 448 N N -0.033 118.745 118.700 0.131 0.000 2.080 448 N HA -0.154 4.581 4.740 -0.009 0.000 0.189 448 N C 1.649 177.158 175.510 -0.002 0.000 1.036 448 N CA 1.490 54.556 53.050 0.027 0.000 0.846 448 N CB -0.626 37.813 38.487 -0.080 0.000 1.015 448 N HN 0.321 nan 8.380 nan 0.000 0.423 449 H N -0.521 118.558 119.070 0.015 0.000 2.321 449 H HA 0.004 4.555 4.556 -0.008 0.000 0.300 449 H C 0.582 175.793 175.328 -0.194 0.000 1.087 449 H CA 1.358 57.361 56.048 -0.074 0.000 1.319 449 H CB -0.211 29.519 29.762 -0.053 0.000 1.379 449 H HN 0.389 nan 8.280 nan 0.000 0.501 450 H N -1.206 117.950 119.070 0.144 0.000 2.507 450 H HA 0.120 4.671 4.556 -0.009 0.000 0.281 450 H C 0.853 176.195 175.328 0.023 0.000 1.160 450 H CA -0.046 56.062 56.048 0.099 0.000 0.981 450 H CB 0.179 30.050 29.762 0.182 0.000 1.665 450 H HN 0.355 nan 8.280 nan 0.000 0.554 451 H N 0.468 119.523 119.070 -0.025 0.000 2.384 451 H HA 0.142 4.693 4.556 -0.009 0.000 0.300 451 H C 2.171 177.368 175.328 -0.218 0.000 1.057 451 H CA 1.404 57.383 56.048 -0.116 0.000 1.370 451 H CB 0.188 29.864 29.762 -0.144 0.000 1.417 451 H HN 0.405 nan 8.280 nan 0.000 0.527 452 A N 0.727 123.414 122.820 -0.223 0.000 1.877 452 A HA -0.190 4.125 4.320 -0.009 0.000 0.216 452 A C 2.227 179.696 177.584 -0.193 0.000 1.186 452 A CA 1.933 53.822 52.037 -0.247 0.000 0.620 452 A CB -0.534 18.390 19.000 -0.127 0.000 0.822 452 A HN 0.611 nan 8.150 nan 0.000 0.443 453 E N -0.995 119.129 120.200 -0.127 0.000 2.110 453 E HA -0.185 4.159 4.350 -0.009 0.000 0.193 453 E C 1.989 178.422 176.600 -0.278 0.000 0.988 453 E CA 1.371 57.728 56.400 -0.072 0.000 0.804 453 E CB -0.257 29.526 29.700 0.138 0.000 0.745 453 E HN 0.721 nan 8.360 nan 0.000 0.458 454 M N 0.120 119.366 119.600 -0.590 0.000 2.159 454 M HA -0.171 4.303 4.480 -0.009 0.000 0.263 454 M C 1.660 177.821 176.300 -0.232 0.000 1.063 454 M CA 1.474 56.253 55.300 -0.868 0.000 1.110 454 M CB 0.140 32.337 32.600 -0.673 0.000 1.374 454 M HN 0.118 nan 8.290 nan 0.000 0.411 455 L N -0.674 120.456 121.223 -0.155 0.000 2.127 455 L HA -0.112 4.222 4.340 -0.009 0.000 0.203 455 L C 2.409 179.459 176.870 0.301 0.000 1.080 455 L CA 0.495 55.453 54.840 0.196 0.000 0.768 455 L CB -0.522 41.576 42.059 0.064 0.000 0.924 455 L HN 0.300 nan 8.230 nan 0.000 0.444 456 M N -0.213 119.398 119.600 0.018 0.000 2.374 456 M HA -0.088 4.387 4.480 -0.009 0.000 0.264 456 M C 2.320 178.439 176.300 -0.303 0.000 1.067 456 M CA 1.380 56.493 55.300 -0.311 0.000 1.103 456 M CB -1.180 31.313 32.600 -0.179 0.000 1.402 456 M HN 0.369 nan 8.290 nan 0.000 0.444 457 S N -1.754 113.950 115.700 0.007 0.000 2.593 457 S HA -0.026 4.438 4.470 -0.009 0.000 0.217 457 S C 0.470 175.216 174.600 0.243 0.000 0.966 457 S CA -0.649 57.622 58.200 0.117 0.000 0.914 457 S CB -0.418 62.886 63.200 0.174 0.000 0.776 457 S HN 0.496 nan 8.310 nan 0.000 0.523 458 W N 3.053 124.477 121.300 0.207 0.000 2.295 458 W HA 0.194 4.849 4.660 -0.007 0.000 0.335 458 W C 0.576 177.201 176.519 0.178 0.000 1.351 458 W CA -0.189 57.300 57.345 0.240 0.000 1.273 458 W CB 0.217 29.861 29.460 0.307 0.000 1.214 458 W HN 0.197 nan 8.180 nan 0.000 0.563 459 R N 4.406 124.949 120.500 0.072 0.000 4.886 459 R HA 0.104 4.439 4.340 -0.009 0.000 0.181 459 R C -0.345 176.032 176.300 0.128 0.000 1.989 459 R CA 0.137 56.284 56.100 0.079 0.000 1.623 459 R CB -0.862 29.423 30.300 -0.024 0.000 1.383 459 R HN 0.245 nan 8.270 nan 0.000 0.847 460 V N -2.281 117.681 119.914 0.080 0.000 3.130 460 V HA 0.462 4.577 4.120 -0.009 0.000 0.310 460 V C 0.318 176.281 176.094 -0.218 0.000 1.158 460 V CA -1.089 61.140 62.300 -0.118 0.000 1.029 460 V CB 2.447 34.083 31.823 -0.312 0.000 1.057 460 V HN 0.134 nan 8.190 nan 0.000 0.436 461 N N 0.595 119.177 118.700 -0.195 0.000 2.290 461 N HA 0.062 4.797 4.740 -0.009 0.000 0.179 461 N C -0.089 175.309 175.510 -0.187 0.000 1.016 461 N CA 1.242 54.215 53.050 -0.128 0.000 0.871 461 N CB 0.026 38.469 38.487 -0.073 0.000 0.987 461 N HN 0.942 nan 8.380 nan 0.000 0.431 462 D N -0.484 119.711 120.400 -0.342 0.000 2.375 462 D HA 0.217 4.852 4.640 -0.009 0.000 0.247 462 D C -1.251 174.649 176.300 -0.667 0.000 1.061 462 D CA -0.471 53.337 54.000 -0.321 0.000 0.834 462 D CB 0.710 41.390 40.800 -0.199 0.000 1.247 462 D HN 0.022 nan 8.370 nan 0.000 0.489 463 H N 1.998 120.864 119.070 -0.341 0.000 2.539 463 H HA 0.281 4.832 4.556 -0.009 0.000 0.247 463 H C -0.404 174.661 175.328 -0.439 0.000 1.363 463 H CA -0.608 55.110 56.048 -0.549 0.000 1.371 463 H CB 0.646 30.229 29.762 -0.298 0.000 1.438 463 H HN 0.020 nan 8.280 nan 0.000 0.523 464 K N 2.671 122.894 120.400 -0.296 0.000 2.183 464 K HA 0.386 4.700 4.320 -0.009 0.000 0.274 464 K C -1.174 175.236 176.600 -0.316 0.000 1.009 464 K CA -0.500 55.677 56.287 -0.183 0.000 0.888 464 K CB 0.712 33.170 32.500 -0.071 0.000 1.078 464 K HN 0.205 nan 8.250 nan 0.000 0.459 465 F N 0.274 120.307 119.950 0.139 0.000 2.594 465 F HA 0.297 4.818 4.527 -0.010 0.000 0.335 465 F C 0.804 176.591 175.800 -0.021 0.000 1.058 465 F CA -0.860 57.172 58.000 0.055 0.000 0.981 465 F CB 1.513 40.565 39.000 0.086 0.000 1.289 465 F HN 0.452 nan 8.300 nan 0.000 0.490 466 T N -1.808 112.810 114.554 0.106 0.000 2.904 466 T HA 0.255 4.599 4.350 -0.009 0.000 0.290 466 T C -2.145 172.550 174.700 -0.007 0.000 1.018 466 T CA -1.699 60.403 62.100 0.003 0.000 1.075 466 T CB 1.342 70.166 68.868 -0.073 0.000 0.986 466 T HN 0.238 nan 8.240 nan 0.000 0.523 467 P HA -0.112 nan 4.420 nan 0.000 0.217 467 P C 1.560 178.821 177.300 -0.066 0.000 1.151 467 P CA 0.443 63.527 63.100 -0.027 0.000 0.849 467 P CB -0.022 31.661 31.700 -0.028 0.000 0.787 468 L N -1.237 119.925 121.223 -0.100 0.000 2.056 468 L HA -0.088 4.247 4.340 -0.009 0.000 0.207 468 L C 2.192 178.930 176.870 -0.220 0.000 1.078 468 L CA 1.660 56.416 54.840 -0.141 0.000 0.749 468 L CB -1.258 40.711 42.059 -0.149 0.000 0.901 468 L HN -0.113 nan 8.230 nan 0.000 0.433 469 L N -1.724 119.324 121.223 -0.293 0.000 2.141 469 L HA -0.256 4.078 4.340 -0.009 0.000 0.209 469 L C 2.552 179.227 176.870 -0.324 0.000 1.094 469 L CA 1.037 55.559 54.840 -0.529 0.000 0.763 469 L CB -0.642 41.030 42.059 -0.646 0.000 0.908 469 L HN 0.374 nan 8.230 nan 0.000 0.437 470 C N -0.114 119.097 119.300 -0.148 0.000 2.425 470 C HA -0.132 4.323 4.460 -0.009 0.000 0.277 470 C C 2.615 177.572 174.990 -0.056 0.000 1.280 470 C CA 0.655 59.629 59.018 -0.074 0.000 1.744 470 C CB -0.696 27.039 27.740 -0.008 0.000 1.989 470 C HN 0.514 nan 8.230 nan 0.000 0.491 471 E N 0.064 120.219 120.200 -0.075 0.000 2.072 471 E HA -0.136 4.208 4.350 -0.009 0.000 0.190 471 E C 1.924 178.500 176.600 -0.040 0.000 0.982 471 E CA 0.935 57.303 56.400 -0.054 0.000 0.803 471 E CB -0.137 29.527 29.700 -0.061 0.000 0.755 471 E HN 0.552 nan 8.360 nan 0.000 0.453 472 I N -0.054 120.466 120.570 -0.084 0.000 2.333 472 I HA -0.096 4.069 4.170 -0.009 0.000 0.246 472 I C 0.518 176.726 176.117 0.151 0.000 1.106 472 I CA 0.622 61.901 61.300 -0.035 0.000 1.411 472 I CB 0.257 38.166 38.000 -0.152 0.000 1.082 472 I HN 0.019 nan 8.210 nan 0.000 0.420 473 W N 0.776 122.043 121.300 -0.056 0.000 2.260 473 W HA 0.302 4.958 4.660 -0.005 0.000 0.366 473 W C 0.034 176.497 176.519 -0.094 0.000 1.315 473 W CA -0.759 56.554 57.345 -0.054 0.000 1.458 473 W CB -0.199 29.188 29.460 -0.121 0.000 1.255 473 W HN -0.088 nan 8.180 nan 0.000 0.671 474 D N 1.461 121.947 120.400 0.144 0.000 2.930 474 D HA 0.259 4.893 4.640 -0.009 0.000 0.304 474 D C -0.299 175.980 176.300 -0.034 0.000 1.298 474 D CA 0.121 54.140 54.000 0.031 0.000 0.949 474 D CB 0.255 41.065 40.800 0.015 0.000 1.013 474 D HN 0.091 nan 8.370 nan 0.000 0.510 475 V N -2.703 117.164 119.914 -0.078 0.000 3.130 475 V HA 0.603 4.718 4.120 -0.009 0.000 0.310 475 V C 0.021 176.093 176.094 -0.037 0.000 1.158 475 V CA -0.939 61.277 62.300 -0.141 0.000 1.029 475 V CB 2.015 33.527 31.823 -0.518 0.000 1.057 475 V HN 0.321 nan 8.190 nan 0.000 0.436 476 Q N 0.000 119.852 119.800 0.087 0.000 2.315 476 Q HA 0.000 4.335 4.340 -0.009 0.000 0.214 476 Q CA 0.000 55.897 55.803 0.156 0.000 1.022 476 Q CB 0.000 28.904 28.738 0.276 0.000 1.108 476 Q HN 0.000 nan 8.270 nan 0.000 0.481