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 2r9g_1_D DATA FIRST_RESID 238 DATA SEQUENCE DAHYDVISAF QKSIRGSDVD AALHYLARLV EAGDLASICR RLMVIGYEDI DATA SEQUENCE GLGNPAAAAR TVNAVLAAEK LGLPEARIPL ADVVVDLCLS PKSNSAYMAL DATA SEQUENCE DAALADIREG KAGDVPDHLR DSHYXXXXXX NRGVGYQYPH HFDQAWVNQQ DATA SEQUENCE YLPDKLKNAQ YYQPKDTGKY EQALGQQYYR IKEWKE 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 238 D HA 0.000 nan 4.640 nan 0.000 0.175 238 D C 0.000 176.336 176.300 0.059 0.000 2.045 238 D CA 0.000 54.035 54.000 0.059 0.000 0.868 238 D CB 0.000 40.845 40.800 0.075 0.000 0.688 239 A N 2.198 125.057 122.820 0.066 0.000 2.386 239 A HA 0.195 4.515 4.320 -0.000 0.000 0.248 239 A C 1.391 179.017 177.584 0.071 0.000 1.082 239 A CA -0.029 52.057 52.037 0.082 0.000 0.789 239 A CB 0.310 19.379 19.000 0.115 0.000 1.025 239 A HN 0.777 nan 8.150 nan 0.000 0.490 240 H N 0.734 119.771 119.070 -0.054 0.000 2.352 240 H HA -0.197 4.358 4.556 -0.000 0.000 0.299 240 H C 1.016 176.266 175.328 -0.130 0.000 1.097 240 H CA 2.718 58.681 56.048 -0.141 0.000 1.311 240 H CB -0.028 29.575 29.762 -0.265 0.000 1.377 240 H HN 0.833 nan 8.280 nan 0.000 0.504 241 Y N 1.426 121.626 120.300 -0.167 0.000 2.274 241 Y HA -0.160 4.389 4.550 -0.000 0.000 0.290 241 Y C 2.419 178.224 175.900 -0.159 0.000 1.145 241 Y CA 1.408 59.389 58.100 -0.199 0.000 1.203 241 Y CB -0.251 38.173 38.460 -0.060 0.000 0.984 241 Y HN 0.311 nan 8.280 nan 0.000 0.533 242 D N -0.899 119.526 120.400 0.042 0.000 2.149 242 D HA -0.117 4.523 4.640 -0.000 0.000 0.201 242 D C 2.332 178.578 176.300 -0.089 0.000 0.972 242 D CA 1.127 55.122 54.000 -0.009 0.000 0.835 242 D CB -0.298 40.513 40.800 0.018 0.000 0.966 242 D HN 0.164 nan 8.370 nan 0.000 0.476 243 V N 1.385 121.242 119.914 -0.095 0.000 2.453 243 V HA -0.162 3.958 4.120 -0.000 0.000 0.247 243 V C 2.458 178.468 176.094 -0.139 0.000 1.048 243 V CA 0.716 62.947 62.300 -0.116 0.000 1.049 243 V CB -0.113 31.697 31.823 -0.021 0.000 0.672 243 V HN 0.163 nan 8.190 nan 0.000 0.457 244 I N 0.306 120.771 120.570 -0.174 0.000 2.163 244 I HA -0.230 3.940 4.170 -0.000 0.000 0.243 244 I C 2.703 178.815 176.117 -0.008 0.000 1.085 244 I CA 2.000 63.240 61.300 -0.100 0.000 1.347 244 I CB -1.110 36.732 38.000 -0.263 0.000 1.044 244 I HN 0.373 nan 8.210 nan 0.000 0.408 245 S N 0.333 115.999 115.700 -0.057 0.000 2.356 245 S HA -0.131 4.339 4.470 -0.000 0.000 0.223 245 S C 2.195 176.723 174.600 -0.120 0.000 1.032 245 S CA 1.518 59.681 58.200 -0.061 0.000 1.005 245 S CB -0.129 63.040 63.200 -0.052 0.000 0.867 245 S HN 0.494 nan 8.310 nan 0.000 0.449 246 A N 0.523 123.195 122.820 -0.247 0.000 1.930 246 A HA 0.030 4.350 4.320 -0.000 0.000 0.217 246 A C 1.916 179.284 177.584 -0.360 0.000 1.175 246 A CA 1.409 53.162 52.037 -0.474 0.000 0.627 246 A CB -0.966 17.391 19.000 -1.072 0.000 0.815 246 A HN 0.625 nan 8.150 nan 0.000 0.443 247 F N 0.837 120.570 119.950 -0.362 0.000 2.046 247 F HA -0.259 4.268 4.527 -0.000 0.000 0.297 247 F C 2.468 178.237 175.800 -0.051 0.000 1.123 247 F CA 2.299 60.247 58.000 -0.087 0.000 1.199 247 F CB -0.859 38.114 39.000 -0.046 0.000 0.972 247 F HN 0.422 nan 8.300 nan 0.000 0.474 248 Q N 0.360 120.047 119.800 -0.188 0.000 2.061 248 Q HA -0.240 4.100 4.340 -0.000 0.000 0.204 248 Q C 2.219 178.112 176.000 -0.179 0.000 0.984 248 Q CA 2.255 57.907 55.803 -0.253 0.000 0.846 248 Q CB -0.219 28.434 28.738 -0.140 0.000 0.902 248 Q HN 0.444 nan 8.270 nan 0.000 0.421 249 K N -0.209 120.121 120.400 -0.117 0.000 2.057 249 K HA -0.098 4.222 4.320 -0.000 0.000 0.207 249 K C 2.304 178.873 176.600 -0.051 0.000 1.049 249 K CA 1.523 57.764 56.287 -0.076 0.000 0.931 249 K CB -0.036 32.425 32.500 -0.064 0.000 0.714 249 K HN 0.137 nan 8.250 nan 0.000 0.440 250 S N 1.242 116.925 115.700 -0.028 0.000 2.368 250 S HA -0.093 4.377 4.470 -0.000 0.000 0.225 250 S C 1.996 176.582 174.600 -0.024 0.000 1.030 250 S CA 1.070 59.293 58.200 0.038 0.000 0.999 250 S CB -0.234 63.079 63.200 0.188 0.000 0.844 250 S HN 0.201 nan 8.310 nan 0.000 0.459 251 I N 1.224 121.723 120.570 -0.118 0.000 2.142 251 I HA -0.180 3.990 4.170 -0.000 0.000 0.240 251 I C 2.752 178.804 176.117 -0.109 0.000 1.078 251 I CA 1.176 62.385 61.300 -0.152 0.000 1.343 251 I CB -0.399 37.422 38.000 -0.299 0.000 1.046 251 I HN 0.205 nan 8.210 nan 0.000 0.405 252 R N 1.204 121.636 120.500 -0.115 0.000 2.133 252 R HA -0.188 4.152 4.340 -0.000 0.000 0.247 252 R C 2.018 178.291 176.300 -0.045 0.000 1.151 252 R CA 1.812 57.866 56.100 -0.077 0.000 0.971 252 R CB -0.469 29.787 30.300 -0.074 0.000 0.866 252 R HN 0.461 nan 8.270 nan 0.000 0.447 253 G N -1.346 107.434 108.800 -0.034 0.000 2.920 253 G HA2 -0.023 3.937 3.960 -0.000 0.000 0.208 253 G HA3 -0.023 3.937 3.960 -0.000 0.000 0.208 253 G C 0.186 175.082 174.900 -0.007 0.000 1.159 253 G CA 0.443 45.535 45.100 -0.012 0.000 0.784 253 G HN 0.302 nan 8.290 nan 0.000 0.535 254 S N -0.262 115.428 115.700 -0.016 0.000 3.635 254 S HA -0.173 4.297 4.470 -0.000 0.000 0.328 254 S C -0.102 174.500 174.600 0.003 0.000 1.135 254 S CA 0.827 59.020 58.200 -0.011 0.000 0.942 254 S CB -1.156 62.039 63.200 -0.009 0.000 0.930 254 S HN 0.574 nan 8.310 nan 0.000 0.512 255 D N 1.051 121.460 120.400 0.014 0.000 2.467 255 D HA 0.455 5.095 4.640 -0.000 0.000 0.220 255 D C 1.145 177.471 176.300 0.043 0.000 1.103 255 D CA -0.314 53.706 54.000 0.033 0.000 0.886 255 D CB 1.072 41.905 40.800 0.054 0.000 1.025 255 D HN 0.086 nan 8.370 nan 0.000 0.514 256 V N 3.416 123.348 119.914 0.031 0.000 2.287 256 V HA -0.228 3.892 4.120 -0.000 0.000 0.248 256 V C 1.854 177.981 176.094 0.055 0.000 1.053 256 V CA 1.535 63.858 62.300 0.037 0.000 1.027 256 V CB -0.201 31.636 31.823 0.023 0.000 0.646 256 V HN 0.516 nan 8.190 nan 0.000 0.447 257 D N 0.404 120.830 120.400 0.042 0.000 2.144 257 D HA -0.113 4.527 4.640 -0.000 0.000 0.199 257 D C 2.209 178.542 176.300 0.054 0.000 0.984 257 D CA 1.669 55.691 54.000 0.037 0.000 0.834 257 D CB -0.147 40.661 40.800 0.012 0.000 0.955 257 D HN 0.477 nan 8.370 nan 0.000 0.465 258 A N 1.248 124.114 122.820 0.076 0.000 1.929 258 A HA 0.059 4.379 4.320 -0.000 0.000 0.216 258 A C 2.349 180.077 177.584 0.240 0.000 1.176 258 A CA 1.746 53.855 52.037 0.121 0.000 0.628 258 A CB -0.531 18.582 19.000 0.189 0.000 0.816 258 A HN 0.219 nan 8.150 nan 0.000 0.444 259 A N -0.055 122.906 122.820 0.235 0.000 1.902 259 A HA -0.071 4.249 4.320 -0.000 0.000 0.217 259 A C 2.143 179.923 177.584 0.326 0.000 1.181 259 A CA 1.586 53.810 52.037 0.311 0.000 0.623 259 A CB -0.628 18.461 19.000 0.149 0.000 0.818 259 A HN 0.466 nan 8.150 nan 0.000 0.443 260 L N -1.509 119.822 121.223 0.180 0.000 2.093 260 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 260 L C 2.585 179.486 176.870 0.051 0.000 1.085 260 L CA 1.575 56.486 54.840 0.117 0.000 0.755 260 L CB -0.695 41.408 42.059 0.074 0.000 0.904 260 L HN 0.692 nan 8.230 nan 0.000 0.435 261 H N -0.379 118.652 119.070 -0.065 0.000 2.319 261 H HA -0.242 4.314 4.556 -0.000 0.000 0.299 261 H C 2.014 177.213 175.328 -0.216 0.000 1.092 261 H CA 2.113 58.040 56.048 -0.201 0.000 1.302 261 H CB -0.265 29.278 29.762 -0.365 0.000 1.373 261 H HN 0.255 nan 8.280 nan 0.000 0.497 262 Y N -0.573 119.599 120.300 -0.214 0.000 2.314 262 Y HA -0.057 4.493 4.550 -0.000 0.000 0.293 262 Y C 2.455 178.155 175.900 -0.333 0.000 1.129 262 Y CA 0.801 58.742 58.100 -0.265 0.000 1.201 262 Y CB -0.606 37.879 38.460 0.041 0.000 0.999 262 Y HN 0.275 nan 8.280 nan 0.000 0.541 263 L N 0.599 121.744 121.223 -0.129 0.000 1.989 263 L HA -0.201 4.139 4.340 -0.000 0.000 0.211 263 L C 2.405 179.134 176.870 -0.234 0.000 1.071 263 L CA 2.126 56.772 54.840 -0.324 0.000 0.749 263 L CB -1.225 40.808 42.059 -0.042 0.000 0.890 263 L HN 0.141 nan 8.230 nan 0.000 0.431 264 A N -0.463 122.258 122.820 -0.165 0.000 1.908 264 A HA -0.253 4.067 4.320 -0.000 0.000 0.218 264 A C 2.417 179.903 177.584 -0.164 0.000 1.181 264 A CA 1.992 53.945 52.037 -0.141 0.000 0.627 264 A CB -0.612 18.326 19.000 -0.103 0.000 0.818 264 A HN 0.549 nan 8.150 nan 0.000 0.445 265 R N -0.785 119.572 120.500 -0.239 0.000 2.081 265 R HA -0.070 4.270 4.340 -0.000 0.000 0.235 265 R C 2.087 178.311 176.300 -0.127 0.000 1.131 265 R CA 1.527 57.520 56.100 -0.178 0.000 0.960 265 R CB -0.534 29.648 30.300 -0.197 0.000 0.856 265 R HN 0.530 nan 8.270 nan 0.000 0.436 266 L N 0.113 121.234 121.223 -0.170 0.000 2.093 266 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 266 L C 2.412 179.206 176.870 -0.127 0.000 1.085 266 L CA 0.806 55.553 54.840 -0.156 0.000 0.755 266 L CB -0.345 41.547 42.059 -0.279 0.000 0.904 266 L HN 0.013 nan 8.230 nan 0.000 0.435 267 V N -0.231 119.601 119.914 -0.135 0.000 2.343 267 V HA -0.279 3.841 4.120 -0.000 0.000 0.247 267 V C 2.491 178.543 176.094 -0.072 0.000 1.051 267 V CA 1.912 64.155 62.300 -0.095 0.000 1.036 267 V CB -0.356 31.416 31.823 -0.086 0.000 0.654 267 V HN 0.407 nan 8.190 nan 0.000 0.451 268 E N 0.491 120.648 120.200 -0.071 0.000 2.110 268 E HA -0.149 4.201 4.350 -0.000 0.000 0.193 268 E C 2.101 178.672 176.600 -0.049 0.000 0.988 268 E CA 1.416 57.784 56.400 -0.053 0.000 0.804 268 E CB -0.399 29.271 29.700 -0.049 0.000 0.745 268 E HN 0.547 nan 8.360 nan 0.000 0.458 269 A N -0.561 122.226 122.820 -0.054 0.000 2.014 269 A HA 0.180 4.500 4.320 -0.000 0.000 0.218 269 A C 1.922 179.469 177.584 -0.061 0.000 1.163 269 A CA 1.261 53.267 52.037 -0.052 0.000 0.652 269 A CB -0.695 18.278 19.000 -0.044 0.000 0.808 269 A HN 0.508 nan 8.150 nan 0.000 0.449 270 G N -0.700 108.063 108.800 -0.062 0.000 2.136 270 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.242 270 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.242 270 G C -0.113 174.748 174.900 -0.065 0.000 0.989 270 G CA 0.399 45.464 45.100 -0.058 0.000 0.682 270 G HN 0.582 nan 8.290 nan 0.000 0.522 271 D N 0.367 120.722 120.400 -0.074 0.000 2.500 271 D HA 0.407 5.047 4.640 -0.000 0.000 0.219 271 D C 1.560 177.829 176.300 -0.053 0.000 1.137 271 D CA -0.669 53.285 54.000 -0.077 0.000 0.946 271 D CB 0.571 41.298 40.800 -0.121 0.000 1.022 271 D HN 0.102 nan 8.370 nan 0.000 0.518 272 L N 4.433 125.630 121.223 -0.044 0.000 2.046 272 L HA -0.013 4.327 4.340 -0.000 0.000 0.208 272 L C 2.045 178.906 176.870 -0.015 0.000 1.077 272 L CA 2.105 56.926 54.840 -0.032 0.000 0.747 272 L CB -0.601 41.443 42.059 -0.025 0.000 0.896 272 L HN 0.380 nan 8.230 nan 0.000 0.432 273 A N -1.461 121.352 122.820 -0.012 0.000 1.940 273 A HA -0.197 4.123 4.320 -0.000 0.000 0.219 273 A C 2.398 179.996 177.584 0.023 0.000 1.176 273 A CA 2.053 54.093 52.037 0.004 0.000 0.631 273 A CB -0.924 18.074 19.000 -0.003 0.000 0.814 273 A HN 0.536 nan 8.150 nan 0.000 0.446 274 S N -0.339 115.377 115.700 0.027 0.000 2.383 274 S HA -0.057 4.412 4.470 -0.000 0.000 0.227 274 S C 1.768 176.408 174.600 0.067 0.000 1.026 274 S CA 1.284 59.527 58.200 0.072 0.000 0.981 274 S CB -0.461 62.835 63.200 0.159 0.000 0.818 274 S HN 0.562 nan 8.310 nan 0.000 0.472 275 I N 0.973 121.555 120.570 0.019 0.000 2.179 275 I HA -0.241 3.929 4.170 -0.000 0.000 0.242 275 I C 2.398 178.579 176.117 0.105 0.000 1.088 275 I CA 0.830 62.137 61.300 0.012 0.000 1.357 275 I CB -0.640 37.313 38.000 -0.078 0.000 1.051 275 I HN 0.337 nan 8.210 nan 0.000 0.409 276 C N 0.595 119.933 119.300 0.064 0.000 2.413 276 C HA -0.164 4.296 4.460 -0.000 0.000 0.277 276 C C 2.975 178.013 174.990 0.079 0.000 1.228 276 C CA 0.917 59.975 59.018 0.067 0.000 1.731 276 C CB -1.236 26.529 27.740 0.041 0.000 2.042 276 C HN 0.411 nan 8.230 nan 0.000 0.468 277 R N 0.115 120.659 120.500 0.074 0.000 2.073 277 R HA -0.138 4.202 4.340 -0.000 0.000 0.234 277 R C 2.443 178.795 176.300 0.086 0.000 1.134 277 R CA 1.597 57.740 56.100 0.073 0.000 0.952 277 R CB -0.330 30.009 30.300 0.065 0.000 0.850 277 R HN 0.365 nan 8.270 nan 0.000 0.433 278 R N 0.464 121.034 120.500 0.117 0.000 2.096 278 R HA -0.106 4.234 4.340 -0.000 0.000 0.235 278 R C 2.024 178.382 176.300 0.096 0.000 1.127 278 R CA 1.025 57.202 56.100 0.127 0.000 0.968 278 R CB -0.541 29.892 30.300 0.222 0.000 0.861 278 R HN 0.088 nan 8.270 nan 0.000 0.440 279 L N -0.011 121.299 121.223 0.146 0.000 2.083 279 L HA -0.057 4.283 4.340 -0.000 0.000 0.209 279 L C 1.944 178.822 176.870 0.014 0.000 1.083 279 L CA 1.779 56.662 54.840 0.073 0.000 0.752 279 L CB -0.406 41.733 42.059 0.134 0.000 0.899 279 L HN 0.298 nan 8.230 nan 0.000 0.433 280 M N -2.297 117.339 119.600 0.060 0.000 2.132 280 M HA -0.190 4.290 4.480 -0.000 0.000 0.263 280 M C 2.100 178.489 176.300 0.147 0.000 1.065 280 M CA 1.285 56.650 55.300 0.107 0.000 1.122 280 M CB -0.329 32.360 32.600 0.149 0.000 1.365 280 M HN 0.084 nan 8.290 nan 0.000 0.411 281 V N 0.773 120.734 119.914 0.078 0.000 2.295 281 V HA -0.274 3.846 4.120 -0.000 0.000 0.246 281 V C 2.187 178.260 176.094 -0.034 0.000 1.049 281 V CA 1.829 64.149 62.300 0.032 0.000 1.024 281 V CB -0.567 31.252 31.823 -0.006 0.000 0.648 281 V HN 0.404 nan 8.190 nan 0.000 0.447 282 I N 0.747 121.269 120.570 -0.079 0.000 2.127 282 I HA -0.199 3.971 4.170 -0.000 0.000 0.241 282 I C 2.675 178.705 176.117 -0.145 0.000 1.075 282 I CA 1.876 63.091 61.300 -0.142 0.000 1.334 282 I CB -1.084 36.791 38.000 -0.208 0.000 1.040 282 I HN 0.396 nan 8.210 nan 0.000 0.405 283 G N 0.017 108.718 108.800 -0.164 0.000 2.513 283 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.219 283 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.219 283 G C 1.469 176.182 174.900 -0.312 0.000 1.160 283 G CA 1.095 46.031 45.100 -0.275 0.000 0.767 283 G HN 0.321 nan 8.290 nan 0.000 0.571 284 Y N 0.102 120.353 120.300 -0.082 0.000 2.365 284 Y HA 0.170 4.720 4.550 -0.000 0.000 0.293 284 Y C 2.642 178.481 175.900 -0.101 0.000 1.119 284 Y CA 0.996 59.050 58.100 -0.075 0.000 1.203 284 Y CB 0.009 38.432 38.460 -0.060 0.000 1.026 284 Y HN 0.328 nan 8.280 nan 0.000 0.549 285 E N 0.022 120.194 120.200 -0.047 0.000 2.042 285 E HA -0.144 4.206 4.350 -0.000 0.000 0.189 285 E C 1.021 177.537 176.600 -0.139 0.000 0.974 285 E CA 1.356 57.616 56.400 -0.234 0.000 0.806 285 E CB 0.136 29.572 29.700 -0.440 0.000 0.769 285 E HN 0.387 nan 8.360 nan 0.000 0.451 286 D N -0.486 119.843 120.400 -0.118 0.000 2.338 286 D HA 0.026 4.666 4.640 -0.000 0.000 0.208 286 D C 1.728 177.996 176.300 -0.054 0.000 0.997 286 D CA 0.323 54.277 54.000 -0.078 0.000 0.880 286 D CB 0.499 41.239 40.800 -0.100 0.000 0.980 286 D HN 0.190 nan 8.370 nan 0.000 0.509 287 I N 0.551 121.076 120.570 -0.075 0.000 2.726 287 I HA 0.123 4.293 4.170 -0.000 0.000 0.243 287 I C 1.995 178.086 176.117 -0.042 0.000 1.082 287 I CA 1.006 62.264 61.300 -0.071 0.000 1.447 287 I CB -0.628 37.304 38.000 -0.113 0.000 1.250 287 I HN 0.091 nan 8.210 nan 0.000 0.453 288 G N 1.104 109.871 108.800 -0.054 0.000 2.634 288 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.318 288 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.318 288 G C 1.015 175.922 174.900 0.013 0.000 1.207 288 G CA 0.766 45.876 45.100 0.017 0.000 0.987 288 G HN 0.332 nan 8.290 nan 0.000 0.547 289 L N 2.520 123.779 121.223 0.061 0.000 2.478 289 L HA 0.228 4.568 4.340 -0.000 0.000 0.223 289 L C 3.102 180.029 176.870 0.094 0.000 1.140 289 L CA 0.953 55.849 54.840 0.093 0.000 0.842 289 L CB -0.640 41.509 42.059 0.150 0.000 0.953 289 L HN 0.653 nan 8.230 nan 0.000 0.452 290 G N 0.239 109.069 108.800 0.050 0.000 2.442 290 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.219 290 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.219 290 G C 0.742 175.648 174.900 0.010 0.000 1.141 290 G CA 0.671 45.793 45.100 0.036 0.000 0.763 290 G HN 0.364 nan 8.290 nan 0.000 0.554 291 N N -0.866 117.807 118.700 -0.045 0.000 2.839 291 N HA 0.247 4.987 4.740 -0.000 0.000 0.230 291 N C -2.320 173.090 175.510 -0.167 0.000 1.388 291 N CA -1.288 51.704 53.050 -0.096 0.000 0.747 291 N CB 1.525 39.966 38.487 -0.076 0.000 1.411 291 N HN -0.183 nan 8.380 nan 0.000 0.556 292 P HA -0.065 nan 4.420 nan 0.000 0.216 292 P C 1.039 178.207 177.300 -0.220 0.000 1.150 292 P CA 1.240 64.183 63.100 -0.263 0.000 0.837 292 P CB 0.391 31.809 31.700 -0.471 0.000 0.786 293 A N -0.258 122.428 122.820 -0.224 0.000 1.968 293 A HA -0.007 4.313 4.320 -0.000 0.000 0.217 293 A C 2.282 179.787 177.584 -0.132 0.000 1.169 293 A CA 1.742 53.690 52.037 -0.149 0.000 0.638 293 A CB -1.448 17.479 19.000 -0.122 0.000 0.812 293 A HN 0.192 nan 8.150 nan 0.000 0.446 294 A N -0.042 122.693 122.820 -0.142 0.000 1.930 294 A HA 0.221 4.541 4.320 -0.000 0.000 0.217 294 A C 2.475 179.941 177.584 -0.196 0.000 1.175 294 A CA 1.817 53.773 52.037 -0.136 0.000 0.627 294 A CB -0.924 18.006 19.000 -0.116 0.000 0.815 294 A HN 0.966 nan 8.150 nan 0.000 0.443 295 A N -0.009 122.644 122.820 -0.278 0.000 1.902 295 A HA 0.144 4.464 4.320 -0.000 0.000 0.217 295 A C 2.496 179.762 177.584 -0.530 0.000 1.181 295 A CA 2.114 53.837 52.037 -0.524 0.000 0.623 295 A CB -0.993 17.601 19.000 -0.676 0.000 0.818 295 A HN 1.032 nan 8.150 nan 0.000 0.443 296 A N -0.369 122.295 122.820 -0.260 0.000 1.930 296 A HA -0.140 4.180 4.320 -0.000 0.000 0.217 296 A C 2.207 179.757 177.584 -0.056 0.000 1.175 296 A CA 1.378 53.374 52.037 -0.067 0.000 0.627 296 A CB -0.468 18.524 19.000 -0.014 0.000 0.815 296 A HN 0.526 nan 8.150 nan 0.000 0.443 297 R N -0.715 119.735 120.500 -0.084 0.000 2.152 297 R HA -0.091 4.249 4.340 -0.000 0.000 0.232 297 R C 2.056 178.326 176.300 -0.050 0.000 1.117 297 R CA 1.587 57.654 56.100 -0.056 0.000 0.981 297 R CB -0.657 29.608 30.300 -0.058 0.000 0.870 297 R HN 0.559 nan 8.270 nan 0.000 0.451 298 T N 0.624 115.126 114.554 -0.086 0.000 2.720 298 T HA -0.113 4.237 4.350 -0.000 0.000 0.268 298 T C 1.972 176.668 174.700 -0.006 0.000 1.037 298 T CA 1.397 63.460 62.100 -0.061 0.000 1.144 298 T CB -0.152 68.647 68.868 -0.116 0.000 0.864 298 T HN 0.027 nan 8.240 nan 0.000 0.444 299 V N 2.176 122.101 119.914 0.018 0.000 2.358 299 V HA -0.185 3.934 4.120 -0.000 0.000 0.246 299 V C 2.225 178.337 176.094 0.031 0.000 1.047 299 V CA 1.733 64.066 62.300 0.056 0.000 1.035 299 V CB -0.859 31.025 31.823 0.102 0.000 0.658 299 V HN 0.445 nan 8.190 nan 0.000 0.452 300 N N 1.037 119.747 118.700 0.016 0.000 2.104 300 N HA -0.142 4.598 4.740 -0.000 0.000 0.190 300 N C 1.832 177.348 175.510 0.008 0.000 1.024 300 N CA 1.650 54.706 53.050 0.010 0.000 0.853 300 N CB -0.521 37.967 38.487 0.002 0.000 1.008 300 N HN 0.491 nan 8.380 nan 0.000 0.424 301 A N 0.230 123.053 122.820 0.005 0.000 1.930 301 A HA -0.032 4.288 4.320 -0.000 0.000 0.217 301 A C 2.319 179.911 177.584 0.014 0.000 1.175 301 A CA 0.988 53.030 52.037 0.007 0.000 0.627 301 A CB -0.675 18.328 19.000 0.005 0.000 0.815 301 A HN 0.123 nan 8.150 nan 0.000 0.443 302 V N 0.053 119.979 119.914 0.020 0.000 2.358 302 V HA -0.225 3.895 4.120 -0.000 0.000 0.246 302 V C 2.544 178.650 176.094 0.019 0.000 1.047 302 V CA 1.842 64.157 62.300 0.025 0.000 1.035 302 V CB -0.642 31.203 31.823 0.037 0.000 0.658 302 V HN 0.568 nan 8.190 nan 0.000 0.452 303 L N -0.108 121.126 121.223 0.018 0.000 2.027 303 L HA -0.133 4.207 4.340 -0.000 0.000 0.206 303 L C 2.766 179.642 176.870 0.009 0.000 1.074 303 L CA 1.510 56.359 54.840 0.014 0.000 0.745 303 L CB -0.850 41.217 42.059 0.014 0.000 0.898 303 L HN 0.350 nan 8.230 nan 0.000 0.433 304 A N 0.282 123.107 122.820 0.008 0.000 1.873 304 A HA -0.281 4.039 4.320 -0.000 0.000 0.218 304 A C 2.540 180.127 177.584 0.005 0.000 1.193 304 A CA 2.160 54.200 52.037 0.006 0.000 0.629 304 A CB -0.916 18.086 19.000 0.005 0.000 0.826 304 A HN 0.424 nan 8.150 nan 0.000 0.447 305 A N -0.532 122.292 122.820 0.007 0.000 1.908 305 A HA -0.218 4.102 4.320 -0.000 0.000 0.218 305 A C 1.940 179.525 177.584 0.002 0.000 1.181 305 A CA 1.867 53.907 52.037 0.004 0.000 0.627 305 A CB -0.597 18.408 19.000 0.008 0.000 0.818 305 A HN 0.666 nan 8.150 nan 0.000 0.445 306 E N -0.399 119.803 120.200 0.004 0.000 2.077 306 E HA -0.170 4.180 4.350 -0.000 0.000 0.193 306 E C 2.043 178.643 176.600 0.000 0.000 0.989 306 E CA 1.374 57.775 56.400 0.002 0.000 0.800 306 E CB -0.105 29.599 29.700 0.005 0.000 0.746 306 E HN 0.604 nan 8.360 nan 0.000 0.452 307 K N 0.169 120.570 120.400 0.001 0.000 2.217 307 K HA -0.032 4.288 4.320 -0.000 0.000 0.202 307 K C 2.047 178.647 176.600 -0.002 0.000 1.051 307 K CA 0.648 56.935 56.287 0.000 0.000 0.952 307 K CB 0.142 32.643 32.500 0.001 0.000 0.736 307 K HN 0.111 nan 8.250 nan 0.000 0.453 308 L N -0.013 121.209 121.223 -0.002 0.000 2.168 308 L HA 0.089 4.429 4.340 -0.000 0.000 0.203 308 L C 1.018 177.884 176.870 -0.006 0.000 1.078 308 L CA 0.414 55.252 54.840 -0.003 0.000 0.780 308 L CB -0.622 41.435 42.059 -0.003 0.000 0.939 308 L HN 0.329 nan 8.230 nan 0.000 0.451 309 G N 0.539 109.335 108.800 -0.007 0.000 2.819 309 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.682 309 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.682 309 G C -0.570 174.323 174.900 -0.012 0.000 1.481 309 G CA -0.769 44.325 45.100 -0.010 0.000 0.904 309 G HN 0.072 nan 8.290 nan 0.000 0.563 310 L N 1.902 123.115 121.223 -0.017 0.000 2.439 310 L HA 0.272 4.612 4.340 -0.000 0.000 0.269 310 L C 0.147 177.007 176.870 -0.017 0.000 1.179 310 L CA -0.965 53.863 54.840 -0.019 0.000 0.828 310 L CB 0.840 42.883 42.059 -0.026 0.000 1.106 310 L HN 0.670 nan 8.230 nan 0.000 0.467 311 P HA -0.016 nan 4.420 nan 0.000 0.235 311 P C 0.801 178.093 177.300 -0.014 0.000 1.177 311 P CA 0.683 63.773 63.100 -0.017 0.000 0.785 311 P CB 0.339 32.029 31.700 -0.016 0.000 0.885 312 E N 0.453 120.647 120.200 -0.011 0.000 2.268 312 E HA -0.060 4.290 4.350 -0.000 0.000 0.195 312 E C 1.993 178.589 176.600 -0.007 0.000 0.995 312 E CA 0.844 57.240 56.400 -0.008 0.000 0.836 312 E CB -0.275 29.421 29.700 -0.006 0.000 0.763 312 E HN 0.267 nan 8.360 nan 0.000 0.491 313 A N 2.045 124.860 122.820 -0.008 0.000 2.067 313 A HA -0.195 4.125 4.320 -0.000 0.000 0.219 313 A C 2.092 179.672 177.584 -0.006 0.000 1.158 313 A CA 1.167 53.201 52.037 -0.006 0.000 0.661 313 A CB -0.536 18.459 19.000 -0.009 0.000 0.801 313 A HN 0.235 nan 8.150 nan 0.000 0.452 314 R N 0.173 120.666 120.500 -0.011 0.000 2.152 314 R HA -0.088 4.252 4.340 -0.000 0.000 0.232 314 R C 1.545 177.844 176.300 -0.002 0.000 1.117 314 R CA 1.780 57.873 56.100 -0.012 0.000 0.981 314 R CB -0.701 29.587 30.300 -0.020 0.000 0.870 314 R HN 0.492 nan 8.270 nan 0.000 0.451 315 I N 2.049 122.619 120.570 -0.001 0.000 2.133 315 I HA -0.123 4.047 4.170 -0.000 0.000 0.238 315 I C -0.465 175.656 176.117 0.007 0.000 1.074 315 I CA 0.729 62.031 61.300 0.003 0.000 1.342 315 I CB -1.256 36.744 38.000 0.000 0.000 1.053 315 I HN 0.146 nan 8.210 nan 0.000 0.404 316 P HA -0.148 nan 4.420 nan 0.000 0.218 316 P C 1.974 179.283 177.300 0.016 0.000 1.148 316 P CA 1.595 64.700 63.100 0.009 0.000 0.822 316 P CB -0.059 31.646 31.700 0.007 0.000 0.784 317 L N -0.562 120.675 121.223 0.023 0.000 2.056 317 L HA -0.121 4.219 4.340 -0.000 0.000 0.207 317 L C 2.786 179.691 176.870 0.057 0.000 1.078 317 L CA 1.547 56.413 54.840 0.043 0.000 0.749 317 L CB -1.346 40.737 42.059 0.040 0.000 0.901 317 L HN -0.058 nan 8.230 nan 0.000 0.433 318 A N 0.204 123.048 122.820 0.041 0.000 1.883 318 A HA -0.263 4.057 4.320 -0.000 0.000 0.217 318 A C 1.900 179.506 177.584 0.035 0.000 1.186 318 A CA 2.207 54.270 52.037 0.044 0.000 0.624 318 A CB -0.604 18.412 19.000 0.026 0.000 0.822 318 A HN 0.359 nan 8.150 nan 0.000 0.444 319 D N -0.279 120.133 120.400 0.021 0.000 2.104 319 D HA -0.142 4.498 4.640 -0.000 0.000 0.194 319 D C 2.213 178.516 176.300 0.006 0.000 0.994 319 D CA 2.114 56.120 54.000 0.011 0.000 0.830 319 D CB -0.625 40.178 40.800 0.004 0.000 0.959 319 D HN 0.459 nan 8.370 nan 0.000 0.452 320 V N -1.195 118.723 119.914 0.007 0.000 2.515 320 V HA -0.132 3.988 4.120 -0.000 0.000 0.250 320 V C 2.376 178.465 176.094 -0.009 0.000 1.058 320 V CA 0.870 63.165 62.300 -0.009 0.000 1.064 320 V CB -0.905 30.909 31.823 -0.014 0.000 0.675 320 V HN -0.000 nan 8.190 nan 0.000 0.461 321 V N 0.524 120.454 119.914 0.026 0.000 2.261 321 V HA -0.217 3.903 4.120 -0.000 0.000 0.246 321 V C 2.694 178.791 176.094 0.005 0.000 1.047 321 V CA 2.328 64.646 62.300 0.031 0.000 1.015 321 V CB -0.469 31.427 31.823 0.123 0.000 0.642 321 V HN 0.476 nan 8.190 nan 0.000 0.446 322 V N 0.223 120.146 119.914 0.014 0.000 2.343 322 V HA -0.263 3.857 4.120 -0.000 0.000 0.247 322 V C 2.376 178.464 176.094 -0.011 0.000 1.051 322 V CA 2.242 64.545 62.300 0.005 0.000 1.036 322 V CB -0.724 31.105 31.823 0.009 0.000 0.654 322 V HN 0.597 nan 8.190 nan 0.000 0.451 323 D N 0.371 120.760 120.400 -0.018 0.000 2.092 323 D HA -0.158 4.481 4.640 -0.000 0.000 0.193 323 D C 2.073 178.347 176.300 -0.044 0.000 0.994 323 D CA 1.571 55.553 54.000 -0.030 0.000 0.828 323 D CB -0.216 40.563 40.800 -0.035 0.000 0.963 323 D HN 0.368 nan 8.370 nan 0.000 0.450 324 L N -0.198 120.990 121.223 -0.058 0.000 2.083 324 L HA -0.180 4.160 4.340 -0.000 0.000 0.209 324 L C 2.867 179.696 176.870 -0.069 0.000 1.083 324 L CA 0.749 55.541 54.840 -0.080 0.000 0.752 324 L CB -0.404 41.590 42.059 -0.108 0.000 0.899 324 L HN 0.218 nan 8.230 nan 0.000 0.433 325 C N -0.142 119.126 119.300 -0.055 0.000 2.425 325 C HA -0.132 4.328 4.460 -0.000 0.000 0.277 325 C C 2.416 177.389 174.990 -0.029 0.000 1.280 325 C CA 0.644 59.638 59.018 -0.041 0.000 1.744 325 C CB -0.687 27.040 27.740 -0.021 0.000 1.989 325 C HN 0.439 nan 8.230 nan 0.000 0.491 326 L N -0.214 120.994 121.223 -0.024 0.000 2.640 326 L HA 0.135 4.475 4.340 -0.000 0.000 0.230 326 L C 0.846 177.705 176.870 -0.019 0.000 1.123 326 L CA 0.033 54.862 54.840 -0.017 0.000 0.900 326 L CB -0.255 41.798 42.059 -0.011 0.000 1.146 326 L HN 0.083 nan 8.230 nan 0.000 0.484 327 S N 0.438 116.121 115.700 -0.029 0.000 2.592 327 S HA 0.281 4.751 4.470 -0.000 0.000 0.271 327 S C -2.178 172.408 174.600 -0.023 0.000 1.326 327 S CA -0.959 57.223 58.200 -0.030 0.000 1.024 327 S CB 0.831 64.002 63.200 -0.048 0.000 0.921 327 S HN -0.078 nan 8.310 nan 0.000 0.527 328 P HA 0.076 nan 4.420 nan 0.000 0.264 328 P C -0.749 176.546 177.300 -0.008 0.000 1.183 328 P CA 0.033 63.131 63.100 -0.003 0.000 0.763 328 P CB 0.348 32.056 31.700 0.012 0.000 0.807 329 K N 1.697 122.094 120.400 -0.004 0.000 2.185 329 K HA 0.553 4.873 4.320 -0.000 0.000 0.269 329 K C -0.160 176.449 176.600 0.014 0.000 0.987 329 K CA -0.320 55.964 56.287 -0.005 0.000 0.865 329 K CB 1.605 34.099 32.500 -0.010 0.000 1.090 329 K HN 0.275 nan 8.250 nan 0.000 0.450 330 S N 1.953 117.667 115.700 0.023 0.000 2.614 330 S HA 0.232 4.702 4.470 -0.000 0.000 0.275 330 S C -0.213 174.431 174.600 0.073 0.000 1.161 330 S CA -0.783 57.448 58.200 0.051 0.000 0.969 330 S CB 0.399 63.641 63.200 0.069 0.000 1.059 330 S HN 0.643 nan 8.310 nan 0.000 0.482 331 N N 3.046 121.807 118.700 0.102 0.000 2.238 331 N HA 0.040 4.780 4.740 -0.000 0.000 0.222 331 N C 1.231 176.863 175.510 0.203 0.000 1.133 331 N CA 0.412 53.574 53.050 0.186 0.000 0.854 331 N CB 0.006 38.640 38.487 0.244 0.000 1.041 331 N HN 0.498 nan 8.380 nan 0.000 0.510 332 S N 0.172 115.965 115.700 0.154 0.000 2.368 332 S HA -0.080 4.390 4.470 -0.000 0.000 0.225 332 S C 2.041 176.783 174.600 0.236 0.000 1.030 332 S CA 0.909 59.203 58.200 0.158 0.000 0.999 332 S CB -0.651 62.636 63.200 0.145 0.000 0.844 332 S HN 0.377 nan 8.310 nan 0.000 0.459 333 A N 0.808 123.766 122.820 0.230 0.000 1.898 333 A HA 0.030 4.350 4.320 -0.000 0.000 0.216 333 A C 2.084 179.754 177.584 0.143 0.000 1.181 333 A CA 1.430 53.554 52.037 0.146 0.000 0.620 333 A CB -1.231 17.811 19.000 0.070 0.000 0.819 333 A HN 0.695 nan 8.150 nan 0.000 0.442 334 Y N 0.142 120.469 120.300 0.046 0.000 2.145 334 Y HA -0.219 4.331 4.550 -0.000 0.000 0.286 334 Y C 2.164 178.077 175.900 0.021 0.000 1.145 334 Y CA 2.137 60.252 58.100 0.025 0.000 1.148 334 Y CB -0.320 38.157 38.460 0.028 0.000 0.981 334 Y HN 0.210 nan 8.280 nan 0.000 0.507 335 M N 0.209 119.690 119.600 -0.200 0.000 2.229 335 M HA -0.077 4.403 4.480 -0.000 0.000 0.264 335 M C 2.417 178.642 176.300 -0.125 0.000 1.063 335 M CA 1.429 56.564 55.300 -0.274 0.000 1.114 335 M CB -1.761 30.767 32.600 -0.120 0.000 1.387 335 M HN 0.502 nan 8.290 nan 0.000 0.420 336 A N 0.056 122.875 122.820 -0.002 0.000 1.898 336 A HA -0.130 4.190 4.320 -0.000 0.000 0.216 336 A C 2.205 179.763 177.584 -0.045 0.000 1.181 336 A CA 1.258 53.339 52.037 0.074 0.000 0.620 336 A CB -0.814 18.308 19.000 0.204 0.000 0.819 336 A HN 0.419 nan 8.150 nan 0.000 0.442 337 L N -0.179 120.997 121.223 -0.079 0.000 2.109 337 L HA -0.093 4.247 4.340 -0.000 0.000 0.207 337 L C 1.461 178.215 176.870 -0.193 0.000 1.086 337 L CA 2.270 57.028 54.840 -0.136 0.000 0.760 337 L CB -0.541 41.478 42.059 -0.068 0.000 0.910 337 L HN 0.278 nan 8.230 nan 0.000 0.437 338 D N -0.041 120.239 120.400 -0.199 0.000 2.178 338 D HA -0.115 4.525 4.640 -0.000 0.000 0.201 338 D C 2.191 178.379 176.300 -0.187 0.000 0.980 338 D CA 1.336 55.214 54.000 -0.204 0.000 0.842 338 D CB -0.039 40.589 40.800 -0.287 0.000 0.948 338 D HN 0.509 nan 8.370 nan 0.000 0.472 339 A N 0.856 123.566 122.820 -0.183 0.000 1.930 339 A HA 0.014 4.334 4.320 -0.000 0.000 0.217 339 A C 2.290 179.642 177.584 -0.386 0.000 1.175 339 A CA 1.857 53.815 52.037 -0.132 0.000 0.627 339 A CB -0.515 18.525 19.000 0.066 0.000 0.815 339 A HN 0.223 nan 8.150 nan 0.000 0.443 340 A N -0.365 121.980 122.820 -0.790 0.000 1.930 340 A HA 0.027 4.347 4.320 -0.000 0.000 0.217 340 A C 2.131 179.458 177.584 -0.429 0.000 1.175 340 A CA 1.344 52.731 52.037 -1.084 0.000 0.627 340 A CB -0.527 17.918 19.000 -0.925 0.000 0.815 340 A HN 0.450 nan 8.150 nan 0.000 0.443 341 L N -0.791 120.267 121.223 -0.274 0.000 2.093 341 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 341 L C 3.068 179.874 176.870 -0.106 0.000 1.085 341 L CA 0.909 55.659 54.840 -0.151 0.000 0.755 341 L CB -0.423 41.567 42.059 -0.115 0.000 0.904 341 L HN 0.443 nan 8.230 nan 0.000 0.435 342 A N -0.225 122.530 122.820 -0.108 0.000 1.877 342 A HA -0.247 4.073 4.320 -0.000 0.000 0.216 342 A C 1.929 179.498 177.584 -0.025 0.000 1.186 342 A CA 2.030 54.034 52.037 -0.055 0.000 0.620 342 A CB -0.537 18.439 19.000 -0.040 0.000 0.822 342 A HN 0.326 nan 8.150 nan 0.000 0.443 343 D N -0.304 120.086 120.400 -0.017 0.000 2.144 343 D HA -0.095 4.545 4.640 -0.000 0.000 0.199 343 D C 1.740 178.051 176.300 0.017 0.000 0.984 343 D CA 0.986 55.007 54.000 0.036 0.000 0.834 343 D CB -0.246 40.627 40.800 0.122 0.000 0.955 343 D HN 0.501 nan 8.370 nan 0.000 0.465 344 I N 0.237 120.799 120.570 -0.015 0.000 2.286 344 I HA -0.169 4.001 4.170 -0.000 0.000 0.245 344 I C 2.319 178.430 176.117 -0.010 0.000 1.104 344 I CA 0.910 62.203 61.300 -0.012 0.000 1.397 344 I CB 0.080 38.062 38.000 -0.030 0.000 1.072 344 I HN -0.155 nan 8.210 nan 0.000 0.417 345 R N 0.350 120.840 120.500 -0.018 0.000 2.148 345 R HA -0.098 4.242 4.340 -0.000 0.000 0.227 345 R C 1.533 177.830 176.300 -0.005 0.000 1.103 345 R CA 0.909 57.001 56.100 -0.013 0.000 0.983 345 R CB -0.094 30.194 30.300 -0.019 0.000 0.874 345 R HN 0.384 nan 8.270 nan 0.000 0.451 346 E N -0.624 119.576 120.200 0.000 0.000 2.465 346 E HA 0.092 4.442 4.350 -0.000 0.000 0.191 346 E C 0.537 177.144 176.600 0.011 0.000 1.053 346 E CA 0.264 56.668 56.400 0.007 0.000 0.869 346 E CB 0.720 30.427 29.700 0.012 0.000 0.977 346 E HN 0.453 nan 8.360 nan 0.000 0.483 347 G N 2.125 110.932 108.800 0.010 0.000 2.179 347 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.257 347 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.257 347 G C 0.742 175.654 174.900 0.021 0.000 1.010 347 G CA 0.675 45.782 45.100 0.013 0.000 0.736 347 G HN 0.276 nan 8.290 nan 0.000 0.513 348 K N -0.025 120.393 120.400 0.029 0.000 2.459 348 K HA 0.469 4.789 4.320 -0.000 0.000 0.193 348 K C 1.665 178.295 176.600 0.050 0.000 1.030 348 K CA 0.476 56.787 56.287 0.041 0.000 1.026 348 K CB 0.311 32.842 32.500 0.053 0.000 0.809 348 K HN 0.624 nan 8.250 nan 0.000 0.504 349 A N 1.088 123.935 122.820 0.044 0.000 2.366 349 A HA 0.515 4.835 4.320 -0.000 0.000 0.249 349 A C 0.615 178.222 177.584 0.037 0.000 1.084 349 A CA -0.002 52.063 52.037 0.048 0.000 0.794 349 A CB 0.470 19.492 19.000 0.036 0.000 1.034 349 A HN 0.286 nan 8.150 nan 0.000 0.491 350 G N -0.410 108.414 108.800 0.040 0.000 3.119 350 G HA2 0.552 4.512 3.960 -0.000 0.000 0.206 350 G HA3 0.552 4.512 3.960 -0.000 0.000 0.206 350 G C -1.109 173.807 174.900 0.025 0.000 1.313 350 G CA -0.473 44.646 45.100 0.031 0.000 1.010 350 G HN 0.616 nan 8.290 nan 0.000 0.578 351 D N -0.455 119.958 120.400 0.022 0.000 2.277 351 D HA 0.384 5.024 4.640 -0.000 0.000 0.250 351 D C 0.287 176.596 176.300 0.015 0.000 1.032 351 D CA -0.310 53.699 54.000 0.015 0.000 0.947 351 D CB 1.972 42.779 40.800 0.013 0.000 1.159 351 D HN 0.045 nan 8.370 nan 0.000 0.460 352 V N 3.278 123.194 119.914 0.004 0.000 2.509 352 V HA 0.043 4.163 4.120 -0.000 0.000 0.297 352 V C -1.882 174.204 176.094 -0.015 0.000 1.014 352 V CA -0.821 61.474 62.300 -0.009 0.000 1.127 352 V CB 0.017 31.826 31.823 -0.022 0.000 0.925 352 V HN 0.409 nan 8.190 nan 0.000 0.480 353 P HA 0.030 nan 4.420 nan 0.000 0.265 353 P C 0.694 177.969 177.300 -0.042 0.000 1.187 353 P CA 0.018 63.111 63.100 -0.012 0.000 0.766 353 P CB 0.491 32.168 31.700 -0.038 0.000 0.820 354 D N 1.374 121.817 120.400 0.071 0.000 2.133 354 D HA -0.205 4.435 4.640 -0.000 0.000 0.195 354 D C 1.563 177.907 176.300 0.074 0.000 0.997 354 D CA 1.517 55.559 54.000 0.071 0.000 0.840 354 D CB -0.290 40.567 40.800 0.095 0.000 0.947 354 D HN 0.647 nan 8.370 nan 0.000 0.452 355 H N 0.096 119.185 119.070 0.033 0.000 2.546 355 H HA 0.029 4.585 4.556 -0.000 0.000 0.277 355 H C 1.925 177.291 175.328 0.062 0.000 1.004 355 H CA 0.363 56.452 56.048 0.069 0.000 1.231 355 H CB -0.481 29.334 29.762 0.088 0.000 1.382 355 H HN 0.202 nan 8.280 nan 0.000 0.580 356 L N 0.410 121.415 121.223 -0.363 0.000 2.585 356 L HA 0.209 4.549 4.340 -0.000 0.000 0.226 356 L C 0.931 177.701 176.870 -0.168 0.000 1.113 356 L CA -0.147 54.526 54.840 -0.278 0.000 0.876 356 L CB 0.107 42.014 42.059 -0.254 0.000 1.072 356 L HN -0.021 nan 8.230 nan 0.000 0.468 357 R N 0.801 121.236 120.500 -0.108 0.000 2.694 357 R HA 0.053 4.393 4.340 -0.000 0.000 0.268 357 R C -0.176 176.092 176.300 -0.053 0.000 1.061 357 R CA -0.483 55.583 56.100 -0.057 0.000 1.133 357 R CB 0.390 30.678 30.300 -0.021 0.000 1.020 357 R HN -0.132 nan 8.270 nan 0.000 0.475 358 D N 0.438 120.834 120.400 -0.005 0.000 2.401 358 D HA -0.035 4.605 4.640 -0.000 0.000 0.254 358 D C 0.589 176.908 176.300 0.031 0.000 1.192 358 D CA 0.260 54.285 54.000 0.042 0.000 0.885 358 D CB 0.824 41.725 40.800 0.168 0.000 1.147 358 D HN 0.481 nan 8.370 nan 0.000 0.478 359 S N 3.068 118.701 115.700 -0.112 0.000 2.593 359 S HA -0.051 4.419 4.470 -0.000 0.000 0.217 359 S C 1.205 175.667 174.600 -0.230 0.000 0.966 359 S CA 0.061 58.158 58.200 -0.172 0.000 0.914 359 S CB -0.171 62.894 63.200 -0.225 0.000 0.776 359 S HN 0.563 nan 8.310 nan 0.000 0.523 360 H N -0.283 118.790 119.070 0.005 0.000 2.551 360 H HA 0.321 4.877 4.556 -0.000 0.000 0.266 360 H C -0.257 174.886 175.328 -0.308 0.000 0.964 360 H CA 0.360 56.317 56.048 -0.151 0.000 1.180 360 H CB 0.074 29.708 29.762 -0.212 0.000 1.408 360 H HN 0.479 nan 8.280 nan 0.000 0.563 369 R N 0.620 121.143 120.500 0.037 0.000 2.242 369 R HA 0.562 4.902 4.340 -0.000 0.000 0.334 369 R C 0.822 177.141 176.300 0.031 0.000 1.071 369 R CA 0.561 56.682 56.100 0.035 0.000 0.922 369 R CB 0.617 30.934 30.300 0.029 0.000 1.023 369 R HN 0.110 nan 8.270 nan 0.000 0.458 370 G N 1.851 110.679 108.800 0.047 0.000 2.254 370 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.225 370 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.225 370 G C 0.166 175.140 174.900 0.122 0.000 1.003 370 G CA -0.117 45.015 45.100 0.053 0.000 0.622 370 G HN 0.473 nan 8.290 nan 0.000 0.507 371 V N 1.607 121.581 119.914 0.099 0.000 2.540 371 V HA 0.420 4.540 4.120 -0.000 0.000 0.297 371 V C 1.832 177.999 176.094 0.122 0.000 1.024 371 V CA 1.843 64.198 62.300 0.093 0.000 1.105 371 V CB 0.556 32.413 31.823 0.057 0.000 0.938 371 V HN 2.076 nan 8.190 nan 0.000 0.482 372 G N 4.032 112.897 108.800 0.108 0.000 2.213 372 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.236 372 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.236 372 G C 0.095 175.060 174.900 0.108 0.000 0.991 372 G CA 0.129 45.269 45.100 0.068 0.000 0.629 372 G HN 1.000 nan 8.290 nan 0.000 0.517 373 Y N 3.203 123.571 120.300 0.113 0.000 2.802 373 Y HA 0.412 4.962 4.550 -0.000 0.000 0.333 373 Y C 0.646 176.643 175.900 0.161 0.000 1.244 373 Y CA 0.529 58.727 58.100 0.164 0.000 1.558 373 Y CB 0.371 38.926 38.460 0.158 0.000 1.233 373 Y HN 0.414 nan 8.280 nan 0.000 0.547 374 Q N 6.008 125.478 119.800 -0.550 0.000 2.271 374 Q HA 0.150 4.490 4.340 -0.000 0.000 0.258 374 Q C -1.589 173.987 176.000 -0.707 0.000 0.936 374 Q CA -0.971 54.600 55.803 -0.385 0.000 0.909 374 Q CB 1.932 30.592 28.738 -0.131 0.000 1.253 374 Q HN 0.751 nan 8.270 nan 0.000 0.440 375 Y N 4.402 124.497 120.300 -0.341 0.000 2.454 375 Y HA 0.227 4.777 4.550 -0.000 0.000 0.345 375 Y C -2.034 173.868 175.900 0.003 0.000 0.970 375 Y CA -2.430 55.542 58.100 -0.214 0.000 1.204 375 Y CB 1.090 39.484 38.460 -0.110 0.000 1.122 375 Y HN 0.541 nan 8.280 nan 0.000 0.514 376 P HA -0.254 nan 4.420 nan 0.000 0.217 376 P C 1.187 178.367 177.300 -0.200 0.000 1.151 376 P CA 1.948 64.864 63.100 -0.307 0.000 0.849 376 P CB 0.165 31.597 31.700 -0.446 0.000 0.787 377 H N -2.167 116.658 119.070 -0.408 0.000 2.456 377 H HA -0.076 4.480 4.556 -0.000 0.000 0.296 377 H C 1.722 177.051 175.328 0.002 0.000 1.079 377 H CA 1.203 57.097 56.048 -0.257 0.000 1.322 377 H CB -0.907 28.588 29.762 -0.444 0.000 1.388 377 H HN 0.479 nan 8.280 nan 0.000 0.538 378 H N -1.180 118.033 119.070 0.239 0.000 2.546 378 H HA 0.018 4.574 4.556 -0.000 0.000 0.277 378 H C 0.055 175.304 175.328 -0.131 0.000 1.004 378 H CA -0.274 55.813 56.048 0.064 0.000 1.231 378 H CB 0.160 29.899 29.762 -0.039 0.000 1.382 378 H HN 0.064 nan 8.280 nan 0.000 0.580 379 F N 0.136 120.141 119.950 0.092 0.000 2.509 379 F HA 0.147 4.674 4.527 -0.000 0.000 0.334 379 F C 0.474 176.293 175.800 0.032 0.000 1.060 379 F CA -1.389 56.630 58.000 0.033 0.000 0.997 379 F CB 0.851 39.833 39.000 -0.030 0.000 1.271 379 F HN -0.102 nan 8.300 nan 0.000 0.488 380 D N 0.699 121.229 120.400 0.216 0.000 2.424 380 D HA 0.088 4.728 4.640 -0.000 0.000 0.244 380 D C -0.053 176.314 176.300 0.111 0.000 1.134 380 D CA 0.639 54.707 54.000 0.114 0.000 0.881 380 D CB 0.464 41.293 40.800 0.050 0.000 1.191 380 D HN 0.447 nan 8.370 nan 0.000 0.445 381 Q N 2.366 122.225 119.800 0.099 0.000 2.406 381 Q HA -0.319 4.021 4.340 -0.000 0.000 0.236 381 Q C 0.571 176.687 176.000 0.192 0.000 0.799 381 Q CA 0.973 56.855 55.803 0.132 0.000 1.286 381 Q CB -2.476 26.317 28.738 0.093 0.000 1.615 381 Q HN 1.059 nan 8.270 nan 0.000 0.621 382 A N -1.605 121.322 122.820 0.177 0.000 2.704 382 A HA -0.103 4.217 4.320 -0.000 0.000 0.299 382 A C -0.207 177.462 177.584 0.141 0.000 1.507 382 A CA 1.883 53.999 52.037 0.132 0.000 0.776 382 A CB -2.123 16.939 19.000 0.102 0.000 1.027 382 A HN 0.609 nan 8.150 nan 0.000 0.475 383 W N -1.124 120.152 121.300 -0.040 0.000 3.022 383 W HA 0.581 5.241 4.660 -0.000 0.000 0.335 383 W C -1.139 175.210 176.519 -0.282 0.000 1.133 383 W CA -0.297 56.995 57.345 -0.088 0.000 1.219 383 W CB 1.609 31.111 29.460 0.070 0.000 1.409 383 W HN 0.783 nan 8.180 nan 0.000 0.507 384 V N 6.687 125.794 119.914 -1.344 0.000 2.709 384 V HA 0.413 4.533 4.120 -0.000 0.000 0.308 384 V C -0.882 174.086 176.094 -1.878 0.000 1.062 384 V CA -0.886 60.447 62.300 -1.611 0.000 0.901 384 V CB 1.827 32.627 31.823 -1.706 0.000 1.003 384 V HN 0.556 nan 8.190 nan 0.000 0.425 385 N N 5.318 123.124 118.700 -1.489 0.000 2.406 385 N HA 0.180 4.920 4.740 -0.000 0.000 0.274 385 N C -0.591 174.590 175.510 -0.548 0.000 1.249 385 N CA 0.652 53.217 53.050 -0.809 0.000 0.951 385 N CB 0.119 38.427 38.487 -0.298 0.000 1.241 385 N HN 0.876 nan 8.380 nan 0.000 0.485 386 Q N 1.852 121.359 119.800 -0.487 0.000 2.340 386 Q HA 0.177 4.517 4.340 -0.000 0.000 0.276 386 Q C -1.473 174.217 176.000 -0.518 0.000 1.048 386 Q CA -0.735 54.760 55.803 -0.513 0.000 0.832 386 Q CB 1.540 29.890 28.738 -0.646 0.000 1.373 386 Q HN 0.509 nan 8.270 nan 0.000 0.409 387 Q N 2.360 121.949 119.800 -0.352 0.000 2.296 387 Q HA 0.119 4.459 4.340 -0.000 0.000 0.262 387 Q C -0.937 174.914 176.000 -0.249 0.000 0.981 387 Q CA 0.377 56.077 55.803 -0.172 0.000 0.905 387 Q CB 0.530 29.255 28.738 -0.021 0.000 1.186 387 Q HN 0.793 nan 8.270 nan 0.000 0.399 388 Y N 2.312 122.680 120.300 0.113 0.000 2.589 388 Y HA 0.206 4.756 4.550 -0.000 0.000 0.271 388 Y C 0.277 176.207 175.900 0.051 0.000 1.107 388 Y CA -0.296 57.845 58.100 0.067 0.000 1.273 388 Y CB 0.672 39.171 38.460 0.065 0.000 1.266 388 Y HN 0.452 nan 8.280 nan 0.000 0.504 389 L N 3.255 124.599 121.223 0.202 0.000 2.456 389 L HA 0.156 4.496 4.340 -0.000 0.000 0.272 389 L C -2.142 174.787 176.870 0.099 0.000 1.189 389 L CA -1.781 53.143 54.840 0.139 0.000 0.846 389 L CB 0.298 42.426 42.059 0.114 0.000 1.111 389 L HN -0.122 nan 8.230 nan 0.000 0.475 390 P HA 0.022 nan 4.420 nan 0.000 0.270 390 P C -0.244 177.091 177.300 0.058 0.000 1.223 390 P CA -0.245 62.893 63.100 0.064 0.000 0.785 390 P CB 0.554 32.289 31.700 0.058 0.000 0.923 391 D N 0.800 121.229 120.400 0.049 0.000 2.116 391 D HA -0.188 4.452 4.640 -0.000 0.000 0.193 391 D C 1.545 177.866 176.300 0.036 0.000 0.998 391 D CA 1.627 55.651 54.000 0.040 0.000 0.836 391 D CB -0.308 40.512 40.800 0.034 0.000 0.951 391 D HN 0.439 nan 8.370 nan 0.000 0.449 392 K N -0.383 120.039 120.400 0.038 0.000 2.209 392 K HA -0.014 4.306 4.320 -0.000 0.000 0.204 392 K C 1.045 177.670 176.600 0.042 0.000 1.048 392 K CA 0.613 56.922 56.287 0.037 0.000 0.940 392 K CB 0.088 32.611 32.500 0.037 0.000 0.729 392 K HN 0.217 nan 8.250 nan 0.000 0.451 393 L N 1.360 122.614 121.223 0.051 0.000 3.017 393 L HA 0.105 4.445 4.340 -0.000 0.000 0.255 393 L C 1.634 178.522 176.870 0.030 0.000 1.247 393 L CA -0.345 54.526 54.840 0.053 0.000 1.038 393 L CB 0.335 42.454 42.059 0.100 0.000 1.380 393 L HN 0.016 nan 8.230 nan 0.000 0.548 394 K N -0.117 120.300 120.400 0.028 0.000 2.280 394 K HA -0.116 4.204 4.320 -0.000 0.000 0.202 394 K C 0.607 177.212 176.600 0.007 0.000 1.047 394 K CA 1.407 57.709 56.287 0.025 0.000 0.942 394 K CB 0.036 32.552 32.500 0.026 0.000 0.739 394 K HN 0.335 nan 8.250 nan 0.000 0.457 395 N N 0.988 119.683 118.700 -0.008 0.000 2.236 395 N HA 0.093 4.832 4.740 -0.000 0.000 0.196 395 N C 0.050 175.521 175.510 -0.066 0.000 1.114 395 N CA 0.369 53.406 53.050 -0.022 0.000 0.859 395 N CB 0.566 39.047 38.487 -0.012 0.000 0.982 395 N HN 0.274 nan 8.380 nan 0.000 0.493 396 A N 0.921 123.670 122.820 -0.118 0.000 2.498 396 A HA 0.127 4.447 4.320 -0.000 0.000 0.239 396 A C 0.198 177.556 177.584 -0.376 0.000 1.068 396 A CA 0.394 52.251 52.037 -0.300 0.000 0.766 396 A CB 0.304 19.037 19.000 -0.446 0.000 1.003 396 A HN 0.199 nan 8.150 nan 0.000 0.497 397 Q N 1.017 120.572 119.800 -0.408 0.000 2.294 397 Q HA 0.393 4.733 4.340 -0.000 0.000 0.264 397 Q C -1.056 174.815 176.000 -0.215 0.000 0.992 397 Q CA -0.413 55.251 55.803 -0.232 0.000 0.747 397 Q CB 1.342 30.063 28.738 -0.028 0.000 1.262 397 Q HN 0.853 nan 8.270 nan 0.000 0.452 398 Y N 0.381 120.747 120.300 0.109 0.000 2.464 398 Y HA 0.052 4.602 4.550 -0.000 0.000 0.288 398 Y C 0.399 176.345 175.900 0.077 0.000 1.133 398 Y CA -0.072 58.072 58.100 0.074 0.000 1.223 398 Y CB 0.201 38.702 38.460 0.069 0.000 1.187 398 Y HN 0.556 nan 8.280 nan 0.000 0.539 399 Y N 4.212 124.553 120.300 0.069 0.000 2.365 399 Y HA 0.310 4.860 4.550 -0.000 0.000 0.340 399 Y C -0.358 175.386 175.900 -0.260 0.000 1.016 399 Y CA -1.445 56.577 58.100 -0.130 0.000 1.196 399 Y CB 0.229 38.536 38.460 -0.255 0.000 1.167 399 Y HN 0.174 nan 8.280 nan 0.000 0.509 400 Q N 8.271 127.652 119.800 -0.697 0.000 2.401 400 Q HA 0.399 4.739 4.340 -0.000 0.000 0.260 400 Q C -2.910 172.529 176.000 -0.935 0.000 1.034 400 Q CA -2.343 53.049 55.803 -0.685 0.000 0.737 400 Q CB 1.603 30.192 28.738 -0.248 0.000 1.227 400 Q HN 0.461 nan 8.270 nan 0.000 0.488 401 P HA -0.027 nan 4.420 nan 0.000 0.265 401 P C -0.577 176.546 177.300 -0.294 0.000 1.193 401 P CA 0.316 62.936 63.100 -0.801 0.000 0.765 401 P CB 0.976 32.316 31.700 -0.600 0.000 0.823 402 K N 1.808 122.124 120.400 -0.139 0.000 2.168 402 K HA 0.244 4.564 4.320 -0.000 0.000 0.239 402 K C 0.431 177.029 176.600 -0.003 0.000 0.999 402 K CA -0.529 55.730 56.287 -0.046 0.000 0.900 402 K CB 0.977 33.468 32.500 -0.014 0.000 1.111 402 K HN 0.452 nan 8.250 nan 0.000 0.452 403 D N -0.833 119.573 120.400 0.010 0.000 2.599 403 D HA -0.054 4.586 4.640 -0.000 0.000 0.249 403 D C 0.896 177.210 176.300 0.023 0.000 1.313 403 D CA -0.060 53.953 54.000 0.021 0.000 0.815 403 D CB -0.053 40.760 40.800 0.022 0.000 1.077 403 D HN 0.554 nan 8.370 nan 0.000 0.492 404 T N -2.694 111.874 114.554 0.023 0.000 2.915 404 T HA 0.148 4.498 4.350 -0.000 0.000 0.269 404 T C 1.175 175.892 174.700 0.028 0.000 1.071 404 T CA 0.845 62.958 62.100 0.021 0.000 1.132 404 T CB -0.122 68.757 68.868 0.018 0.000 0.878 404 T HN 0.221 nan 8.240 nan 0.000 0.479 405 G N -0.489 108.336 108.800 0.042 0.000 2.498 405 G HA2 0.519 4.479 3.960 -0.000 0.000 0.312 405 G HA3 0.519 4.479 3.960 -0.000 0.000 0.312 405 G C 0.193 175.133 174.900 0.067 0.000 1.230 405 G CA -0.923 44.211 45.100 0.055 0.000 0.968 405 G HN 0.081 nan 8.290 nan 0.000 0.481 406 K N -0.035 120.407 120.400 0.070 0.000 2.147 406 K HA -0.122 4.198 4.320 -0.000 0.000 0.205 406 K C 1.695 178.339 176.600 0.074 0.000 1.049 406 K CA 1.100 57.423 56.287 0.060 0.000 0.936 406 K CB -0.119 32.414 32.500 0.056 0.000 0.722 406 K HN 0.568 nan 8.250 nan 0.000 0.446 407 Y N 1.744 122.050 120.300 0.009 0.000 2.163 407 Y HA -0.212 4.338 4.550 -0.000 0.000 0.288 407 Y C 2.275 178.184 175.900 0.016 0.000 1.136 407 Y CA 1.655 59.761 58.100 0.010 0.000 1.147 407 Y CB 0.146 38.611 38.460 0.008 0.000 0.987 407 Y HN 0.069 nan 8.280 nan 0.000 0.509 408 E N -0.611 119.680 120.200 0.153 0.000 2.216 408 E HA -0.188 4.162 4.350 -0.000 0.000 0.192 408 E C 2.047 178.660 176.600 0.021 0.000 0.988 408 E CA 0.476 56.932 56.400 0.094 0.000 0.834 408 E CB 0.027 29.812 29.700 0.141 0.000 0.772 408 E HN 0.612 nan 8.360 nan 0.000 0.479 409 Q N 0.073 119.882 119.800 0.015 0.000 2.062 409 Q HA -0.244 4.096 4.340 -0.000 0.000 0.209 409 Q C 2.154 178.135 176.000 -0.032 0.000 0.996 409 Q CA 1.995 57.798 55.803 0.001 0.000 0.859 409 Q CB -0.201 28.541 28.738 0.006 0.000 0.920 409 Q HN 0.307 nan 8.270 nan 0.000 0.415 410 A N 0.425 123.195 122.820 -0.083 0.000 1.898 410 A HA -0.144 4.176 4.320 -0.000 0.000 0.216 410 A C 2.037 179.538 177.584 -0.139 0.000 1.181 410 A CA 1.054 53.016 52.037 -0.125 0.000 0.620 410 A CB -0.626 18.261 19.000 -0.190 0.000 0.819 410 A HN 0.310 nan 8.150 nan 0.000 0.442 411 L N -0.771 120.354 121.223 -0.163 0.000 2.046 411 L HA -0.123 4.217 4.340 -0.000 0.000 0.208 411 L C 2.849 179.700 176.870 -0.032 0.000 1.077 411 L CA 1.153 55.928 54.840 -0.107 0.000 0.747 411 L CB -0.965 41.051 42.059 -0.071 0.000 0.896 411 L HN 0.496 nan 8.230 nan 0.000 0.432 412 G N -0.765 108.019 108.800 -0.027 0.000 2.418 412 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.217 412 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.217 412 G C 1.512 176.354 174.900 -0.096 0.000 1.158 412 G CA 0.409 45.456 45.100 -0.089 0.000 0.771 412 G HN 0.386 nan 8.290 nan 0.000 0.545 413 Q N -0.736 119.054 119.800 -0.017 0.000 2.084 413 Q HA -0.131 4.209 4.340 -0.000 0.000 0.202 413 Q C 2.592 178.540 176.000 -0.087 0.000 0.978 413 Q CA 1.482 57.291 55.803 0.009 0.000 0.844 413 Q CB -0.138 28.591 28.738 -0.015 0.000 0.898 413 Q HN 0.496 nan 8.270 nan 0.000 0.426 414 Q N -0.136 119.589 119.800 -0.126 0.000 2.119 414 Q HA -0.208 4.132 4.340 -0.000 0.000 0.201 414 Q C 1.620 177.478 176.000 -0.236 0.000 0.972 414 Q CA 1.427 57.106 55.803 -0.207 0.000 0.847 414 Q CB -0.360 28.288 28.738 -0.149 0.000 0.903 414 Q HN 0.490 nan 8.270 nan 0.000 0.433 415 Y N -0.531 119.600 120.300 -0.281 0.000 2.165 415 Y HA -0.271 4.278 4.550 -0.000 0.000 0.286 415 Y C 1.426 177.129 175.900 -0.327 0.000 1.155 415 Y CA 2.002 59.922 58.100 -0.300 0.000 1.164 415 Y CB -0.322 37.952 38.460 -0.311 0.000 0.978 415 Y HN 0.264 nan 8.280 nan 0.000 0.513 416 Y N -0.817 119.384 120.300 -0.165 0.000 2.337 416 Y HA -0.089 4.461 4.550 -0.000 0.000 0.293 416 Y C 2.741 178.402 175.900 -0.398 0.000 1.123 416 Y CA 0.790 58.732 58.100 -0.263 0.000 1.201 416 Y CB -0.228 38.159 38.460 -0.122 0.000 1.011 416 Y HN -0.027 nan 8.280 nan 0.000 0.545 417 R N 0.917 121.194 120.500 -0.371 0.000 2.081 417 R HA -0.170 4.170 4.340 -0.000 0.000 0.235 417 R C 1.932 177.484 176.300 -1.247 0.000 1.131 417 R CA 1.636 57.275 56.100 -0.769 0.000 0.960 417 R CB -0.406 29.390 30.300 -0.841 0.000 0.856 417 R HN 0.339 nan 8.270 nan 0.000 0.436 418 I N 0.892 120.844 120.570 -1.030 0.000 2.226 418 I HA -0.279 3.891 4.170 -0.000 0.000 0.245 418 I C 2.271 178.126 176.117 -0.437 0.000 1.100 418 I CA 1.397 62.180 61.300 -0.862 0.000 1.374 418 I CB -0.146 37.511 38.000 -0.572 0.000 1.057 418 I HN 0.144 nan 8.210 nan 0.000 0.413 419 K N 0.526 120.703 120.400 -0.371 0.000 2.097 419 K HA -0.191 4.129 4.320 -0.000 0.000 0.206 419 K C 1.980 178.511 176.600 -0.116 0.000 1.049 419 K CA 1.420 57.589 56.287 -0.197 0.000 0.933 419 K CB -0.143 32.249 32.500 -0.179 0.000 0.717 419 K HN 0.400 nan 8.250 nan 0.000 0.442 420 E N -0.438 119.652 120.200 -0.184 0.000 2.150 420 E HA -0.164 4.186 4.350 -0.000 0.000 0.193 420 E C 1.728 178.361 176.600 0.055 0.000 0.985 420 E CA 0.773 57.117 56.400 -0.093 0.000 0.814 420 E CB 0.008 29.620 29.700 -0.147 0.000 0.752 420 E HN 0.366 nan 8.360 nan 0.000 0.466 421 W N 1.295 122.504 121.300 -0.152 0.000 2.402 421 W HA -0.027 4.633 4.660 -0.000 0.000 0.286 421 W C 1.603 178.153 176.519 0.053 0.000 1.221 421 W CA 0.607 57.873 57.345 -0.131 0.000 1.257 421 W CB -0.289 28.882 29.460 -0.481 0.000 1.120 421 W HN 0.011 nan 8.180 nan 0.000 0.551 422 K N -0.107 120.462 120.400 0.281 0.000 2.418 422 K HA -0.001 4.319 4.320 -0.000 0.000 0.195 422 K C 0.497 177.187 176.600 0.150 0.000 1.035 422 K CA 0.493 56.941 56.287 0.268 0.000 1.003 422 K CB 0.180 32.822 32.500 0.238 0.000 0.793 422 K HN 0.157 nan 8.250 nan 0.000 0.494 423 E N 0.000 120.268 120.200 0.113 0.000 2.725 423 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 423 E CA 0.000 56.442 56.400 0.070 0.000 0.976 423 E CB 0.000 29.724 29.700 0.040 0.000 0.812 423 E HN 0.000 nan 8.360 nan 0.000 0.440