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_B 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 0.000 176.224 176.300 -0.126 0.000 2.045 238 D CA 0.000 53.962 54.000 -0.063 0.000 0.868 238 D CB 0.000 40.783 40.800 -0.028 0.000 0.688 239 A N 1.077 123.745 122.820 -0.253 0.000 2.445 239 A HA 0.155 4.475 4.320 0.000 0.000 0.242 239 A C 1.182 178.538 177.584 -0.380 0.000 1.075 239 A CA 0.286 52.060 52.037 -0.438 0.000 0.777 239 A CB 0.307 18.701 19.000 -1.010 0.000 1.013 239 A HN 0.795 nan 8.150 nan 0.000 0.493 240 H N 1.155 120.025 119.070 -0.332 0.000 2.353 240 H HA -0.275 4.281 4.556 0.000 0.000 0.298 240 H C 1.475 176.727 175.328 -0.126 0.000 1.103 240 H CA 3.161 59.106 56.048 -0.172 0.000 1.293 240 H CB -0.403 29.311 29.762 -0.080 0.000 1.372 240 H HN 0.892 nan 8.280 nan 0.000 0.501 241 Y N -1.749 118.544 120.300 -0.011 0.000 2.421 241 Y HA -0.020 4.530 4.550 0.000 0.000 0.292 241 Y C 1.630 177.472 175.900 -0.097 0.000 1.136 241 Y CA 0.655 58.717 58.100 -0.063 0.000 1.255 241 Y CB -0.259 38.209 38.460 0.014 0.000 0.991 241 Y HN 0.116 nan 8.280 nan 0.000 0.552 242 D N 0.783 121.114 120.400 -0.115 0.000 2.162 242 D HA -0.100 4.540 4.640 0.000 0.000 0.203 242 D C 2.336 178.545 176.300 -0.150 0.000 0.967 242 D CA 1.300 55.263 54.000 -0.061 0.000 0.840 242 D CB -0.149 40.596 40.800 -0.091 0.000 0.972 242 D HN 0.356 nan 8.370 nan 0.000 0.482 243 V N 1.603 121.398 119.914 -0.197 0.000 2.358 243 V HA -0.192 3.928 4.120 0.000 0.000 0.246 243 V C 2.482 178.439 176.094 -0.229 0.000 1.047 243 V CA 0.828 62.999 62.300 -0.215 0.000 1.035 243 V CB -0.189 31.544 31.823 -0.150 0.000 0.658 243 V HN 0.176 nan 8.190 nan 0.000 0.452 244 I N 0.352 120.776 120.570 -0.244 0.000 2.163 244 I HA -0.246 3.924 4.170 0.000 0.000 0.243 244 I C 2.737 178.837 176.117 -0.028 0.000 1.085 244 I CA 2.198 63.421 61.300 -0.129 0.000 1.347 244 I CB -1.233 36.663 38.000 -0.173 0.000 1.044 244 I HN 0.409 nan 8.210 nan 0.000 0.408 245 S N 0.413 116.076 115.700 -0.063 0.000 2.356 245 S HA -0.140 4.330 4.470 0.000 0.000 0.223 245 S C 2.215 176.739 174.600 -0.127 0.000 1.032 245 S CA 1.561 59.726 58.200 -0.058 0.000 1.005 245 S CB -0.172 63.013 63.200 -0.025 0.000 0.867 245 S HN 0.481 nan 8.310 nan 0.000 0.449 246 A N 0.591 123.249 122.820 -0.270 0.000 1.933 246 A HA 0.019 4.339 4.320 0.000 0.000 0.218 246 A C 1.950 179.290 177.584 -0.406 0.000 1.175 246 A CA 1.533 53.261 52.037 -0.515 0.000 0.628 246 A CB -1.049 17.279 19.000 -1.120 0.000 0.814 246 A HN 0.645 nan 8.150 nan 0.000 0.444 247 F N 0.743 120.447 119.950 -0.410 0.000 2.069 247 F HA -0.252 4.275 4.527 0.000 0.000 0.298 247 F C 2.473 178.242 175.800 -0.052 0.000 1.113 247 F CA 2.323 60.269 58.000 -0.090 0.000 1.214 247 F CB -0.757 38.209 39.000 -0.056 0.000 0.978 247 F HN 0.420 nan 8.300 nan 0.000 0.474 248 Q N 0.285 119.991 119.800 -0.156 0.000 2.050 248 Q HA -0.229 4.111 4.340 0.000 0.000 0.202 248 Q C 2.210 178.101 176.000 -0.181 0.000 0.980 248 Q CA 2.071 57.733 55.803 -0.236 0.000 0.840 248 Q CB -0.181 28.484 28.738 -0.121 0.000 0.898 248 Q HN 0.432 nan 8.270 nan 0.000 0.424 249 K N -0.289 120.041 120.400 -0.117 0.000 2.097 249 K HA -0.069 4.251 4.320 0.000 0.000 0.206 249 K C 2.257 178.827 176.600 -0.050 0.000 1.049 249 K CA 1.424 57.666 56.287 -0.075 0.000 0.933 249 K CB 0.036 32.500 32.500 -0.060 0.000 0.717 249 K HN 0.113 nan 8.250 nan 0.000 0.442 250 S N 1.173 116.859 115.700 -0.025 0.000 2.368 250 S HA -0.063 4.407 4.470 0.000 0.000 0.224 250 S C 1.958 176.539 174.600 -0.032 0.000 1.029 250 S CA 0.955 59.179 58.200 0.040 0.000 0.988 250 S CB -0.169 63.154 63.200 0.204 0.000 0.838 250 S HN 0.198 nan 8.310 nan 0.000 0.462 251 I N 1.262 121.749 120.570 -0.138 0.000 2.163 251 I HA -0.156 4.014 4.170 0.000 0.000 0.240 251 I C 2.746 178.791 176.117 -0.120 0.000 1.081 251 I CA 1.105 62.303 61.300 -0.170 0.000 1.353 251 I CB -0.369 37.436 38.000 -0.324 0.000 1.054 251 I HN 0.211 nan 8.210 nan 0.000 0.407 252 R N 1.337 121.764 120.500 -0.123 0.000 2.139 252 R HA -0.174 4.167 4.340 0.000 0.000 0.243 252 R C 1.992 178.262 176.300 -0.050 0.000 1.145 252 R CA 1.775 57.824 56.100 -0.084 0.000 0.976 252 R CB -0.433 29.819 30.300 -0.081 0.000 0.866 252 R HN 0.436 nan 8.270 nan 0.000 0.449 253 G N -1.296 107.481 108.800 -0.038 0.000 2.985 253 G HA2 -0.014 3.946 3.960 0.000 0.000 0.209 253 G HA3 -0.014 3.946 3.960 0.000 0.000 0.209 253 G C 0.186 175.079 174.900 -0.011 0.000 1.165 253 G CA 0.428 45.518 45.100 -0.016 0.000 0.776 253 G HN 0.310 nan 8.290 nan 0.000 0.541 254 S N -0.343 115.345 115.700 -0.022 0.000 3.586 254 S HA -0.169 4.301 4.470 0.000 0.000 0.309 254 S C -0.137 174.461 174.600 -0.003 0.000 1.195 254 S CA 0.751 58.941 58.200 -0.017 0.000 0.895 254 S CB -1.251 61.941 63.200 -0.013 0.000 0.983 254 S HN 0.557 nan 8.310 nan 0.000 0.563 255 D N 1.125 121.530 120.400 0.008 0.000 2.485 255 D HA 0.475 5.115 4.640 0.000 0.000 0.221 255 D C 1.140 177.460 176.300 0.033 0.000 1.112 255 D CA -0.304 53.711 54.000 0.025 0.000 0.911 255 D CB 1.013 41.840 40.800 0.045 0.000 1.019 255 D HN 0.079 nan 8.370 nan 0.000 0.516 256 V N 3.429 123.356 119.914 0.022 0.000 2.255 256 V HA -0.248 3.872 4.120 0.000 0.000 0.247 256 V C 1.819 177.939 176.094 0.043 0.000 1.051 256 V CA 1.682 63.999 62.300 0.028 0.000 1.018 256 V CB -0.176 31.657 31.823 0.016 0.000 0.641 256 V HN 0.531 nan 8.190 nan 0.000 0.445 257 D N 0.238 120.656 120.400 0.030 0.000 2.117 257 D HA -0.113 4.527 4.640 0.000 0.000 0.198 257 D C 2.216 178.533 176.300 0.029 0.000 0.982 257 D CA 1.629 55.642 54.000 0.022 0.000 0.828 257 D CB -0.197 40.603 40.800 0.001 0.000 0.967 257 D HN 0.473 nan 8.370 nan 0.000 0.464 258 A N 1.307 124.154 122.820 0.044 0.000 1.898 258 A HA 0.009 4.329 4.320 0.000 0.000 0.216 258 A C 2.348 180.030 177.584 0.163 0.000 1.181 258 A CA 1.932 54.007 52.037 0.064 0.000 0.620 258 A CB -0.564 18.524 19.000 0.147 0.000 0.819 258 A HN 0.233 nan 8.150 nan 0.000 0.442 259 A N -0.319 122.625 122.820 0.208 0.000 1.930 259 A HA 0.005 4.325 4.320 0.000 0.000 0.217 259 A C 2.134 179.917 177.584 0.331 0.000 1.175 259 A CA 1.397 53.617 52.037 0.306 0.000 0.627 259 A CB -0.535 18.542 19.000 0.129 0.000 0.815 259 A HN 0.463 nan 8.150 nan 0.000 0.443 260 L N -1.417 119.909 121.223 0.172 0.000 2.141 260 L HA -0.163 4.177 4.340 0.000 0.000 0.209 260 L C 2.602 179.497 176.870 0.042 0.000 1.094 260 L CA 1.579 56.485 54.840 0.111 0.000 0.763 260 L CB -0.610 41.490 42.059 0.067 0.000 0.908 260 L HN 0.705 nan 8.230 nan 0.000 0.437 261 H N -0.519 118.494 119.070 -0.095 0.000 2.353 261 H HA -0.221 4.335 4.556 0.000 0.000 0.300 261 H C 1.983 177.171 175.328 -0.234 0.000 1.090 261 H CA 1.988 57.898 56.048 -0.230 0.000 1.327 261 H CB -0.177 29.341 29.762 -0.407 0.000 1.383 261 H HN 0.227 nan 8.280 nan 0.000 0.508 262 Y N -0.524 119.662 120.300 -0.190 0.000 2.314 262 Y HA -0.048 4.502 4.550 0.000 0.000 0.293 262 Y C 2.432 178.129 175.900 -0.338 0.000 1.129 262 Y CA 0.831 58.778 58.100 -0.255 0.000 1.201 262 Y CB -0.651 37.840 38.460 0.052 0.000 0.999 262 Y HN 0.282 nan 8.280 nan 0.000 0.541 263 L N 0.508 121.643 121.223 -0.145 0.000 2.012 263 L HA -0.164 4.176 4.340 0.000 0.000 0.210 263 L C 2.370 179.098 176.870 -0.236 0.000 1.073 263 L CA 2.060 56.685 54.840 -0.357 0.000 0.748 263 L CB -1.187 40.821 42.059 -0.085 0.000 0.891 263 L HN 0.130 nan 8.230 nan 0.000 0.431 264 A N -0.367 122.355 122.820 -0.164 0.000 1.908 264 A HA -0.245 4.075 4.320 0.000 0.000 0.218 264 A C 2.425 179.916 177.584 -0.155 0.000 1.181 264 A CA 1.955 53.911 52.037 -0.134 0.000 0.627 264 A CB -0.602 18.338 19.000 -0.100 0.000 0.818 264 A HN 0.534 nan 8.150 nan 0.000 0.445 265 R N -0.723 119.641 120.500 -0.226 0.000 2.081 265 R HA -0.077 4.263 4.340 0.000 0.000 0.235 265 R C 2.105 178.332 176.300 -0.121 0.000 1.131 265 R CA 1.534 57.530 56.100 -0.173 0.000 0.960 265 R CB -0.546 29.633 30.300 -0.201 0.000 0.856 265 R HN 0.535 nan 8.270 nan 0.000 0.436 266 L N 0.041 121.162 121.223 -0.170 0.000 2.056 266 L HA -0.146 4.194 4.340 0.000 0.000 0.207 266 L C 2.463 179.274 176.870 -0.098 0.000 1.078 266 L CA 0.841 55.595 54.840 -0.144 0.000 0.749 266 L CB -0.450 41.433 42.059 -0.292 0.000 0.901 266 L HN 0.011 nan 8.230 nan 0.000 0.433 267 V N -0.011 119.830 119.914 -0.122 0.000 2.287 267 V HA -0.312 3.808 4.120 0.000 0.000 0.248 267 V C 2.500 178.561 176.094 -0.055 0.000 1.053 267 V CA 2.062 64.313 62.300 -0.080 0.000 1.027 267 V CB -0.360 31.417 31.823 -0.077 0.000 0.646 267 V HN 0.418 nan 8.190 nan 0.000 0.447 268 E N 0.039 120.204 120.200 -0.057 0.000 2.150 268 E HA -0.117 4.233 4.350 0.000 0.000 0.193 268 E C 2.098 178.679 176.600 -0.030 0.000 0.985 268 E CA 1.207 57.583 56.400 -0.040 0.000 0.814 268 E CB -0.367 29.309 29.700 -0.040 0.000 0.752 268 E HN 0.569 nan 8.360 nan 0.000 0.466 269 A N -0.642 122.163 122.820 -0.026 0.000 2.066 269 A HA 0.157 4.477 4.320 0.000 0.000 0.218 269 A C 1.987 179.555 177.584 -0.027 0.000 1.157 269 A CA 1.334 53.362 52.037 -0.014 0.000 0.670 269 A CB -0.637 18.380 19.000 0.027 0.000 0.804 269 A HN 0.465 nan 8.150 nan 0.000 0.453 270 G N -1.107 107.676 108.800 -0.028 0.000 2.176 270 G HA2 -0.231 3.729 3.960 0.000 0.000 0.253 270 G HA3 -0.231 3.729 3.960 0.000 0.000 0.253 270 G C 0.028 174.908 174.900 -0.032 0.000 0.979 270 G CA 0.378 45.459 45.100 -0.031 0.000 0.641 270 G HN 0.537 nan 8.290 nan 0.000 0.530 271 D N 0.710 121.090 120.400 -0.034 0.000 2.494 271 D HA 0.382 5.022 4.640 0.000 0.000 0.217 271 D C 1.638 177.932 176.300 -0.010 0.000 1.153 271 D CA -0.499 53.479 54.000 -0.036 0.000 0.954 271 D CB 0.601 41.352 40.800 -0.081 0.000 1.034 271 D HN 0.151 nan 8.370 nan 0.000 0.518 272 L N 4.109 125.324 121.223 -0.012 0.000 2.093 272 L HA -0.027 4.313 4.340 0.000 0.000 0.208 272 L C 2.065 178.940 176.870 0.008 0.000 1.085 272 L CA 1.902 56.738 54.840 -0.006 0.000 0.755 272 L CB -0.368 41.687 42.059 -0.007 0.000 0.904 272 L HN 0.345 nan 8.230 nan 0.000 0.435 273 A N -1.658 121.167 122.820 0.009 0.000 1.969 273 A HA -0.193 4.127 4.320 0.000 0.000 0.218 273 A C 2.511 180.116 177.584 0.034 0.000 1.169 273 A CA 1.737 53.786 52.037 0.019 0.000 0.635 273 A CB -0.986 18.021 19.000 0.012 0.000 0.810 273 A HN 0.526 nan 8.150 nan 0.000 0.445 274 S N -0.313 115.410 115.700 0.040 0.000 2.368 274 S HA -0.111 4.360 4.470 0.000 0.000 0.224 274 S C 1.902 176.553 174.600 0.086 0.000 1.029 274 S CA 1.339 59.585 58.200 0.077 0.000 0.988 274 S CB -0.531 62.735 63.200 0.110 0.000 0.838 274 S HN 0.492 nan 8.310 nan 0.000 0.462 275 I N 1.052 121.654 120.570 0.053 0.000 2.163 275 I HA -0.247 3.923 4.170 0.000 0.000 0.243 275 I C 2.575 178.741 176.117 0.081 0.000 1.085 275 I CA 1.117 62.431 61.300 0.024 0.000 1.347 275 I CB -0.635 37.335 38.000 -0.049 0.000 1.044 275 I HN 0.410 nan 8.210 nan 0.000 0.408 276 C N 0.426 119.763 119.300 0.062 0.000 2.429 276 C HA -0.137 4.323 4.460 0.000 0.000 0.277 276 C C 2.936 177.974 174.990 0.080 0.000 1.262 276 C CA 0.756 59.815 59.018 0.068 0.000 1.733 276 C CB -1.233 26.535 27.740 0.046 0.000 2.010 276 C HN 0.411 nan 8.230 nan 0.000 0.483 277 R N 0.258 120.803 120.500 0.075 0.000 2.083 277 R HA -0.144 4.196 4.340 0.000 0.000 0.237 277 R C 2.430 178.782 176.300 0.088 0.000 1.137 277 R CA 1.530 57.675 56.100 0.074 0.000 0.951 277 R CB -0.312 30.027 30.300 0.064 0.000 0.851 277 R HN 0.328 nan 8.270 nan 0.000 0.434 278 R N 0.927 121.495 120.500 0.113 0.000 2.075 278 R HA -0.020 4.320 4.340 0.000 0.000 0.232 278 R C 2.077 178.452 176.300 0.124 0.000 1.126 278 R CA 1.211 57.390 56.100 0.132 0.000 0.963 278 R CB -0.630 29.791 30.300 0.202 0.000 0.858 278 R HN 0.201 nan 8.270 nan 0.000 0.435 279 L N -0.474 120.850 121.223 0.170 0.000 2.046 279 L HA -0.198 4.142 4.340 0.000 0.000 0.208 279 L C 2.321 179.210 176.870 0.031 0.000 1.077 279 L CA 1.614 56.519 54.840 0.108 0.000 0.747 279 L CB -0.214 41.935 42.059 0.151 0.000 0.896 279 L HN 0.342 nan 8.230 nan 0.000 0.432 280 M N -1.514 118.126 119.600 0.068 0.000 2.117 280 M HA -0.215 4.265 4.480 0.000 0.000 0.262 280 M C 2.206 178.600 176.300 0.158 0.000 1.065 280 M CA 1.411 56.777 55.300 0.111 0.000 1.114 280 M CB -0.226 32.474 32.600 0.166 0.000 1.361 280 M HN 0.070 nan 8.290 nan 0.000 0.408 281 V N 0.849 120.822 119.914 0.098 0.000 2.255 281 V HA -0.305 3.815 4.120 0.000 0.000 0.247 281 V C 2.159 178.242 176.094 -0.018 0.000 1.051 281 V CA 2.025 64.355 62.300 0.050 0.000 1.018 281 V CB -0.549 31.282 31.823 0.012 0.000 0.641 281 V HN 0.420 nan 8.190 nan 0.000 0.445 282 I N 0.514 121.047 120.570 -0.061 0.000 2.127 282 I HA -0.206 3.964 4.170 0.000 0.000 0.241 282 I C 2.665 178.703 176.117 -0.133 0.000 1.075 282 I CA 1.872 63.094 61.300 -0.130 0.000 1.334 282 I CB -1.135 36.747 38.000 -0.197 0.000 1.040 282 I HN 0.406 nan 8.210 nan 0.000 0.405 283 G N -0.018 108.694 108.800 -0.146 0.000 2.513 283 G HA2 -0.289 3.671 3.960 0.000 0.000 0.219 283 G HA3 -0.289 3.671 3.960 0.000 0.000 0.219 283 G C 1.489 176.230 174.900 -0.266 0.000 1.160 283 G CA 1.081 46.036 45.100 -0.243 0.000 0.767 283 G HN 0.312 nan 8.290 nan 0.000 0.571 284 Y N 0.080 120.333 120.300 -0.078 0.000 2.365 284 Y HA 0.162 4.712 4.550 0.000 0.000 0.293 284 Y C 2.660 178.502 175.900 -0.097 0.000 1.119 284 Y CA 0.969 59.027 58.100 -0.069 0.000 1.203 284 Y CB -0.069 38.360 38.460 -0.052 0.000 1.026 284 Y HN 0.317 nan 8.280 nan 0.000 0.549 285 E N 0.058 120.238 120.200 -0.033 0.000 2.028 285 E HA -0.170 4.180 4.350 0.000 0.000 0.190 285 E C 1.058 177.565 176.600 -0.155 0.000 0.984 285 E CA 1.540 57.796 56.400 -0.241 0.000 0.800 285 E CB 0.090 29.516 29.700 -0.456 0.000 0.758 285 E HN 0.385 nan 8.360 nan 0.000 0.448 286 D N -0.594 119.730 120.400 -0.127 0.000 2.338 286 D HA 0.024 4.664 4.640 0.000 0.000 0.208 286 D C 1.778 178.044 176.300 -0.057 0.000 0.997 286 D CA 0.300 54.247 54.000 -0.088 0.000 0.880 286 D CB 0.427 41.162 40.800 -0.109 0.000 0.980 286 D HN 0.182 nan 8.370 nan 0.000 0.509 287 I N 0.674 121.200 120.570 -0.073 0.000 2.499 287 I HA 0.103 4.273 4.170 0.000 0.000 0.243 287 I C 2.001 178.096 176.117 -0.036 0.000 1.085 287 I CA 0.993 62.252 61.300 -0.068 0.000 1.422 287 I CB -0.667 37.267 38.000 -0.110 0.000 1.165 287 I HN 0.071 nan 8.210 nan 0.000 0.440 288 G N 1.151 109.928 108.800 -0.037 0.000 2.690 288 G HA2 -0.368 3.592 3.960 0.000 0.000 0.334 288 G HA3 -0.368 3.592 3.960 0.000 0.000 0.334 288 G C 1.079 175.995 174.900 0.027 0.000 1.250 288 G CA 0.856 45.977 45.100 0.037 0.000 0.994 288 G HN 0.352 nan 8.290 nan 0.000 0.549 289 L N 2.409 123.677 121.223 0.075 0.000 2.465 289 L HA 0.167 4.507 4.340 0.000 0.000 0.224 289 L C 3.130 180.061 176.870 0.102 0.000 1.145 289 L CA 0.991 55.895 54.840 0.106 0.000 0.834 289 L CB -0.786 41.375 42.059 0.169 0.000 0.944 289 L HN 0.654 nan 8.230 nan 0.000 0.451 290 G N 0.133 108.967 108.800 0.056 0.000 2.442 290 G HA2 -0.258 3.702 3.960 0.000 0.000 0.219 290 G HA3 -0.258 3.702 3.960 0.000 0.000 0.219 290 G C 0.745 175.650 174.900 0.009 0.000 1.141 290 G CA 0.650 45.773 45.100 0.038 0.000 0.763 290 G HN 0.363 nan 8.290 nan 0.000 0.554 291 N N -0.864 117.808 118.700 -0.047 0.000 2.839 291 N HA 0.248 4.988 4.740 0.000 0.000 0.230 291 N C -2.321 173.089 175.510 -0.167 0.000 1.388 291 N CA -1.262 51.726 53.050 -0.102 0.000 0.747 291 N CB 1.643 40.081 38.487 -0.081 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 0.215 292 P C 1.113 178.289 177.300 -0.206 0.000 1.153 292 P CA 1.256 64.211 63.100 -0.243 0.000 0.853 292 P CB 0.385 31.833 31.700 -0.421 0.000 0.788 293 A N 0.067 122.754 122.820 -0.221 0.000 1.902 293 A HA -0.128 4.192 4.320 0.000 0.000 0.217 293 A C 2.336 179.843 177.584 -0.130 0.000 1.181 293 A CA 2.170 54.119 52.037 -0.146 0.000 0.623 293 A CB -1.605 17.322 19.000 -0.122 0.000 0.818 293 A HN 0.204 nan 8.150 nan 0.000 0.443 294 A N -0.316 122.421 122.820 -0.139 0.000 1.930 294 A HA 0.214 4.534 4.320 0.000 0.000 0.217 294 A C 2.463 179.927 177.584 -0.200 0.000 1.175 294 A CA 1.903 53.858 52.037 -0.137 0.000 0.627 294 A CB -0.870 18.060 19.000 -0.116 0.000 0.815 294 A HN 0.994 nan 8.150 nan 0.000 0.443 295 A N -0.058 122.593 122.820 -0.280 0.000 1.898 295 A HA 0.201 4.521 4.320 0.000 0.000 0.216 295 A C 2.496 179.751 177.584 -0.548 0.000 1.181 295 A CA 1.922 53.637 52.037 -0.536 0.000 0.620 295 A CB -0.999 17.597 19.000 -0.673 0.000 0.819 295 A HN 1.023 nan 8.150 nan 0.000 0.442 296 A N -0.266 122.396 122.820 -0.263 0.000 1.933 296 A HA -0.153 4.167 4.320 0.000 0.000 0.218 296 A C 2.197 179.742 177.584 -0.065 0.000 1.175 296 A CA 1.418 53.413 52.037 -0.070 0.000 0.628 296 A CB -0.463 18.532 19.000 -0.007 0.000 0.814 296 A HN 0.527 nan 8.150 nan 0.000 0.444 297 R N -0.447 119.997 120.500 -0.093 0.000 2.189 297 R HA -0.094 4.246 4.340 0.000 0.000 0.223 297 R C 2.363 178.628 176.300 -0.057 0.000 1.092 297 R CA 1.580 57.643 56.100 -0.061 0.000 0.989 297 R CB -0.595 29.669 30.300 -0.061 0.000 0.876 297 R HN 0.811 nan 8.270 nan 0.000 0.457 298 T N -1.604 112.892 114.554 -0.097 0.000 2.788 298 T HA -0.081 4.269 4.350 0.000 0.000 0.268 298 T C 2.014 176.706 174.700 -0.013 0.000 1.044 298 T CA 1.290 63.349 62.100 -0.069 0.000 1.139 298 T CB -0.432 68.363 68.868 -0.121 0.000 0.867 298 T HN -0.033 nan 8.240 nan 0.000 0.454 299 V N 2.879 122.798 119.914 0.009 0.000 2.343 299 V HA -0.171 3.949 4.120 0.000 0.000 0.247 299 V C 2.627 178.740 176.094 0.031 0.000 1.051 299 V CA 2.135 64.467 62.300 0.053 0.000 1.036 299 V CB -1.163 30.721 31.823 0.100 0.000 0.654 299 V HN 0.464 nan 8.190 nan 0.000 0.451 300 N N 1.053 119.762 118.700 0.016 0.000 2.094 300 N HA -0.169 4.571 4.740 0.000 0.000 0.191 300 N C 1.823 177.339 175.510 0.009 0.000 1.023 300 N CA 1.769 54.825 53.050 0.010 0.000 0.857 300 N CB -0.573 37.915 38.487 0.002 0.000 1.013 300 N HN 0.503 nan 8.380 nan 0.000 0.426 301 A N 0.252 123.075 122.820 0.005 0.000 1.930 301 A HA -0.042 4.278 4.320 0.000 0.000 0.217 301 A C 2.368 179.961 177.584 0.015 0.000 1.175 301 A CA 1.061 53.102 52.037 0.008 0.000 0.627 301 A CB -0.760 18.243 19.000 0.005 0.000 0.815 301 A HN 0.117 nan 8.150 nan 0.000 0.443 302 V N 0.230 120.157 119.914 0.022 0.000 2.343 302 V HA -0.264 3.856 4.120 0.000 0.000 0.247 302 V C 2.574 178.681 176.094 0.022 0.000 1.051 302 V CA 1.983 64.300 62.300 0.028 0.000 1.036 302 V CB -0.726 31.120 31.823 0.039 0.000 0.654 302 V HN 0.580 nan 8.190 nan 0.000 0.451 303 L N -0.104 121.132 121.223 0.021 0.000 2.042 303 L HA -0.188 4.152 4.340 0.000 0.000 0.210 303 L C 2.730 179.607 176.870 0.012 0.000 1.076 303 L CA 1.625 56.475 54.840 0.017 0.000 0.749 303 L CB -0.826 41.243 42.059 0.017 0.000 0.893 303 L HN 0.376 nan 8.230 nan 0.000 0.432 304 A N 0.084 122.911 122.820 0.011 0.000 1.877 304 A HA -0.195 4.125 4.320 0.000 0.000 0.216 304 A C 2.565 180.153 177.584 0.008 0.000 1.186 304 A CA 1.805 53.847 52.037 0.008 0.000 0.620 304 A CB -0.816 18.188 19.000 0.007 0.000 0.822 304 A HN 0.400 nan 8.150 nan 0.000 0.443 305 A N -0.179 122.647 122.820 0.010 0.000 1.892 305 A HA -0.247 4.073 4.320 0.000 0.000 0.218 305 A C 1.928 179.516 177.584 0.007 0.000 1.188 305 A CA 1.924 53.966 52.037 0.009 0.000 0.631 305 A CB -0.662 18.345 19.000 0.012 0.000 0.822 305 A HN 0.663 nan 8.150 nan 0.000 0.447 306 E N -0.411 119.795 120.200 0.009 0.000 2.051 306 E HA -0.196 4.154 4.350 0.000 0.000 0.192 306 E C 2.097 178.700 176.600 0.005 0.000 0.991 306 E CA 1.500 57.905 56.400 0.008 0.000 0.799 306 E CB -0.154 29.553 29.700 0.010 0.000 0.748 306 E HN 0.612 nan 8.360 nan 0.000 0.449 307 K N 0.276 120.679 120.400 0.006 0.000 2.148 307 K HA -0.065 4.255 4.320 0.000 0.000 0.204 307 K C 2.083 178.684 176.600 0.002 0.000 1.050 307 K CA 0.742 57.032 56.287 0.004 0.000 0.942 307 K CB 0.083 32.586 32.500 0.005 0.000 0.724 307 K HN 0.099 nan 8.250 nan 0.000 0.446 308 L N -0.160 121.065 121.223 0.002 0.000 2.102 308 L HA 0.094 4.434 4.340 0.000 0.000 0.202 308 L C 1.063 177.932 176.870 -0.001 0.000 1.076 308 L CA 0.445 55.285 54.840 0.001 0.000 0.761 308 L CB -0.683 41.377 42.059 0.001 0.000 0.921 308 L HN 0.341 nan 8.230 nan 0.000 0.444 309 G N 0.436 109.236 108.800 -0.001 0.000 2.846 309 G HA2 -0.245 3.715 3.960 0.000 0.000 0.660 309 G HA3 -0.245 3.715 3.960 0.000 0.000 0.660 309 G C -0.587 174.310 174.900 -0.006 0.000 1.464 309 G CA -0.764 44.334 45.100 -0.003 0.000 0.891 309 G HN 0.081 nan 8.290 nan 0.000 0.552 310 L N 1.893 123.111 121.223 -0.008 0.000 2.439 310 L HA 0.277 4.617 4.340 0.000 0.000 0.269 310 L C 0.115 176.979 176.870 -0.010 0.000 1.179 310 L CA -1.021 53.812 54.840 -0.011 0.000 0.828 310 L CB 0.790 42.840 42.059 -0.016 0.000 1.106 310 L HN 0.648 nan 8.230 nan 0.000 0.467 311 P HA -0.045 nan 4.420 nan 0.000 0.224 311 P C 0.875 178.169 177.300 -0.009 0.000 1.157 311 P CA 0.716 63.809 63.100 -0.011 0.000 0.799 311 P CB 0.376 32.070 31.700 -0.010 0.000 0.809 312 E N 0.753 120.949 120.200 -0.006 0.000 2.204 312 E HA -0.085 4.265 4.350 0.000 0.000 0.195 312 E C 2.174 178.772 176.600 -0.003 0.000 0.990 312 E CA 1.252 57.649 56.400 -0.004 0.000 0.821 312 E CB -0.845 28.853 29.700 -0.003 0.000 0.750 312 E HN 0.264 nan 8.360 nan 0.000 0.477 313 A N 1.575 124.393 122.820 -0.003 0.000 2.024 313 A HA -0.257 4.063 4.320 0.000 0.000 0.220 313 A C 2.068 179.651 177.584 -0.001 0.000 1.164 313 A CA 1.711 53.747 52.037 -0.001 0.000 0.643 313 A CB -0.649 18.349 19.000 -0.003 0.000 0.806 313 A HN 0.314 nan 8.150 nan 0.000 0.451 314 R N -0.049 120.447 120.500 -0.006 0.000 2.193 314 R HA -0.055 4.285 4.340 0.000 0.000 0.229 314 R C 1.581 177.882 176.300 0.001 0.000 1.110 314 R CA 1.711 57.806 56.100 -0.008 0.000 0.988 314 R CB -0.646 29.645 30.300 -0.015 0.000 0.871 314 R HN 0.498 nan 8.270 nan 0.000 0.458 315 I N 2.034 122.605 120.570 0.002 0.000 2.162 315 I HA -0.101 4.069 4.170 0.000 0.000 0.238 315 I C -0.501 175.621 176.117 0.009 0.000 1.076 315 I CA 0.546 61.849 61.300 0.005 0.000 1.353 315 I CB -1.131 36.871 38.000 0.002 0.000 1.063 315 I HN 0.127 nan 8.210 nan 0.000 0.408 316 P HA -0.154 nan 4.420 nan 0.000 0.218 316 P C 1.948 179.259 177.300 0.018 0.000 1.148 316 P CA 1.591 64.697 63.100 0.010 0.000 0.822 316 P CB -0.070 31.635 31.700 0.009 0.000 0.784 317 L N -0.592 120.646 121.223 0.025 0.000 2.046 317 L HA -0.138 4.202 4.340 0.000 0.000 0.208 317 L C 2.789 179.695 176.870 0.060 0.000 1.077 317 L CA 1.622 56.490 54.840 0.046 0.000 0.747 317 L CB -1.360 40.725 42.059 0.043 0.000 0.896 317 L HN -0.054 nan 8.230 nan 0.000 0.432 318 A N 0.183 123.028 122.820 0.043 0.000 1.883 318 A HA -0.257 4.063 4.320 0.000 0.000 0.217 318 A C 1.915 179.519 177.584 0.034 0.000 1.186 318 A CA 2.129 54.193 52.037 0.044 0.000 0.624 318 A CB -0.664 18.352 19.000 0.027 0.000 0.822 318 A HN 0.351 nan 8.150 nan 0.000 0.444 319 D N -0.446 119.967 120.400 0.020 0.000 2.133 319 D HA -0.135 4.505 4.640 0.000 0.000 0.192 319 D C 1.963 178.267 176.300 0.005 0.000 1.001 319 D CA 1.520 55.526 54.000 0.010 0.000 0.844 319 D CB -0.470 40.333 40.800 0.004 0.000 0.944 319 D HN 0.199 nan 8.370 nan 0.000 0.447 320 V N 0.133 120.053 119.914 0.009 0.000 2.379 320 V HA -0.172 3.948 4.120 0.000 0.000 0.245 320 V C 2.560 178.651 176.094 -0.005 0.000 1.044 320 V CA 0.821 63.119 62.300 -0.004 0.000 1.036 320 V CB -0.195 31.626 31.823 -0.003 0.000 0.664 320 V HN 0.062 nan 8.190 nan 0.000 0.453 321 V N -0.093 119.839 119.914 0.031 0.000 2.287 321 V HA -0.259 3.861 4.120 0.000 0.000 0.248 321 V C 2.409 178.503 176.094 -0.000 0.000 1.053 321 V CA 2.202 64.520 62.300 0.030 0.000 1.027 321 V CB -0.507 31.392 31.823 0.127 0.000 0.646 321 V HN 0.417 nan 8.190 nan 0.000 0.447 322 V N 0.214 120.134 119.914 0.010 0.000 2.295 322 V HA -0.276 3.844 4.120 0.000 0.000 0.246 322 V C 2.393 178.478 176.094 -0.015 0.000 1.049 322 V CA 2.316 64.617 62.300 0.001 0.000 1.024 322 V CB -0.760 31.067 31.823 0.007 0.000 0.648 322 V HN 0.603 nan 8.190 nan 0.000 0.447 323 D N 0.347 120.735 120.400 -0.020 0.000 2.106 323 D HA -0.181 4.459 4.640 0.000 0.000 0.191 323 D C 2.058 178.330 176.300 -0.047 0.000 0.997 323 D CA 1.711 55.691 54.000 -0.032 0.000 0.834 323 D CB -0.270 40.508 40.800 -0.037 0.000 0.956 323 D HN 0.375 nan 8.370 nan 0.000 0.448 324 L N -0.248 120.938 121.223 -0.061 0.000 2.046 324 L HA -0.197 4.143 4.340 0.000 0.000 0.208 324 L C 2.918 179.745 176.870 -0.072 0.000 1.077 324 L CA 0.904 55.695 54.840 -0.082 0.000 0.747 324 L CB -0.545 41.448 42.059 -0.111 0.000 0.896 324 L HN 0.228 nan 8.230 nan 0.000 0.432 325 C N -0.088 119.176 119.300 -0.060 0.000 2.413 325 C HA -0.154 4.306 4.460 0.000 0.000 0.276 325 C C 2.435 177.405 174.990 -0.033 0.000 1.248 325 C CA 0.749 59.739 59.018 -0.047 0.000 1.742 325 C CB -0.722 27.001 27.740 -0.028 0.000 2.017 325 C HN 0.441 nan 8.230 nan 0.000 0.481 326 L N -0.272 120.934 121.223 -0.028 0.000 2.640 326 L HA 0.140 4.480 4.340 0.000 0.000 0.230 326 L C 0.799 177.656 176.870 -0.021 0.000 1.123 326 L CA 0.001 54.829 54.840 -0.020 0.000 0.900 326 L CB -0.216 41.835 42.059 -0.013 0.000 1.146 326 L HN 0.092 nan 8.230 nan 0.000 0.484 327 S N 0.447 116.128 115.700 -0.030 0.000 2.601 327 S HA 0.297 4.767 4.470 0.000 0.000 0.271 327 S C -2.203 172.383 174.600 -0.024 0.000 1.305 327 S CA -0.976 57.206 58.200 -0.030 0.000 1.022 327 S CB 0.840 64.012 63.200 -0.047 0.000 0.940 327 S HN -0.080 nan 8.310 nan 0.000 0.525 328 P HA 0.070 nan 4.420 nan 0.000 0.264 328 P C -0.704 176.591 177.300 -0.008 0.000 1.183 328 P CA 0.050 63.148 63.100 -0.003 0.000 0.763 328 P CB 0.340 32.048 31.700 0.013 0.000 0.807 329 K N 1.739 122.136 120.400 -0.005 0.000 2.156 329 K HA 0.560 4.880 4.320 0.000 0.000 0.271 329 K C -0.126 176.481 176.600 0.011 0.000 0.995 329 K CA -0.288 55.994 56.287 -0.008 0.000 0.890 329 K CB 1.600 34.092 32.500 -0.014 0.000 1.073 329 K HN 0.291 nan 8.250 nan 0.000 0.454 330 S N 1.829 117.540 115.700 0.019 0.000 2.614 330 S HA 0.233 4.704 4.470 0.000 0.000 0.275 330 S C -0.277 174.363 174.600 0.066 0.000 1.161 330 S CA -0.768 57.459 58.200 0.046 0.000 0.969 330 S CB 0.446 63.685 63.200 0.066 0.000 1.059 330 S HN 0.681 nan 8.310 nan 0.000 0.482 331 N N 2.823 121.578 118.700 0.092 0.000 2.204 331 N HA 0.043 4.783 4.740 0.000 0.000 0.219 331 N C 1.240 176.868 175.510 0.196 0.000 1.151 331 N CA 0.477 53.623 53.050 0.161 0.000 0.867 331 N CB -0.038 38.561 38.487 0.186 0.000 1.043 331 N HN 0.491 nan 8.380 nan 0.000 0.516 332 S N 0.393 116.186 115.700 0.154 0.000 2.359 332 S HA -0.092 4.378 4.470 0.000 0.000 0.224 332 S C 2.055 176.802 174.600 0.245 0.000 1.035 332 S CA 1.011 59.308 58.200 0.161 0.000 1.018 332 S CB -0.682 62.605 63.200 0.145 0.000 0.876 332 S HN 0.381 nan 8.310 nan 0.000 0.448 333 A N 0.638 123.603 122.820 0.242 0.000 1.929 333 A HA 0.048 4.368 4.320 0.000 0.000 0.216 333 A C 2.064 179.737 177.584 0.148 0.000 1.176 333 A CA 1.365 53.497 52.037 0.159 0.000 0.628 333 A CB -1.181 17.869 19.000 0.083 0.000 0.816 333 A HN 0.678 nan 8.150 nan 0.000 0.444 334 Y N 0.164 120.493 120.300 0.049 0.000 2.145 334 Y HA -0.216 4.334 4.550 0.000 0.000 0.286 334 Y C 2.275 178.188 175.900 0.022 0.000 1.145 334 Y CA 2.136 60.252 58.100 0.026 0.000 1.148 334 Y CB -0.459 38.019 38.460 0.030 0.000 0.981 334 Y HN 0.265 nan 8.280 nan 0.000 0.507 335 M N -0.284 119.248 119.600 -0.114 0.000 2.117 335 M HA -0.216 4.264 4.480 0.000 0.000 0.262 335 M C 2.429 178.669 176.300 -0.099 0.000 1.065 335 M CA 1.818 57.007 55.300 -0.186 0.000 1.114 335 M CB -0.482 32.099 32.600 -0.031 0.000 1.361 335 M HN 0.480 nan 8.290 nan 0.000 0.408 336 A N -0.038 122.791 122.820 0.016 0.000 1.898 336 A HA -0.157 4.163 4.320 0.000 0.000 0.216 336 A C 2.015 179.568 177.584 -0.052 0.000 1.181 336 A CA 1.290 53.375 52.037 0.081 0.000 0.620 336 A CB -0.744 18.384 19.000 0.213 0.000 0.819 336 A HN 0.449 nan 8.150 nan 0.000 0.442 337 L N -0.097 121.072 121.223 -0.090 0.000 2.093 337 L HA -0.107 4.233 4.340 0.000 0.000 0.208 337 L C 1.410 178.154 176.870 -0.210 0.000 1.085 337 L CA 2.311 57.058 54.840 -0.155 0.000 0.755 337 L CB -0.541 41.464 42.059 -0.090 0.000 0.904 337 L HN 0.285 nan 8.230 nan 0.000 0.435 338 D N -0.271 119.997 120.400 -0.220 0.000 2.219 338 D HA -0.072 4.568 4.640 0.000 0.000 0.205 338 D C 2.188 178.380 176.300 -0.180 0.000 0.970 338 D CA 1.212 55.079 54.000 -0.221 0.000 0.851 338 D CB -0.042 40.568 40.800 -0.317 0.000 0.943 338 D HN 0.491 nan 8.370 nan 0.000 0.488 339 A N 0.731 123.455 122.820 -0.160 0.000 1.929 339 A HA 0.064 4.384 4.320 0.000 0.000 0.216 339 A C 2.266 179.692 177.584 -0.264 0.000 1.176 339 A CA 1.685 53.675 52.037 -0.079 0.000 0.628 339 A CB -0.510 18.555 19.000 0.110 0.000 0.816 339 A HN 0.213 nan 8.150 nan 0.000 0.444 340 A N -0.173 122.240 122.820 -0.678 0.000 1.898 340 A HA -0.013 4.307 4.320 0.000 0.000 0.216 340 A C 2.144 179.495 177.584 -0.389 0.000 1.181 340 A CA 1.429 52.866 52.037 -0.999 0.000 0.620 340 A CB -0.580 17.835 19.000 -0.975 0.000 0.819 340 A HN 0.449 nan 8.150 nan 0.000 0.442 341 L N -0.719 120.350 121.223 -0.258 0.000 2.046 341 L HA -0.191 4.149 4.340 0.000 0.000 0.208 341 L C 3.092 179.904 176.870 -0.097 0.000 1.077 341 L CA 1.021 55.774 54.840 -0.145 0.000 0.747 341 L CB -0.471 41.516 42.059 -0.119 0.000 0.896 341 L HN 0.438 nan 8.230 nan 0.000 0.432 342 A N -0.272 122.494 122.820 -0.091 0.000 1.908 342 A HA -0.260 4.060 4.320 0.000 0.000 0.218 342 A C 1.926 179.502 177.584 -0.014 0.000 1.181 342 A CA 2.123 54.135 52.037 -0.043 0.000 0.627 342 A CB -0.565 18.417 19.000 -0.030 0.000 0.818 342 A HN 0.343 nan 8.150 nan 0.000 0.445 343 D N -0.407 119.993 120.400 -0.001 0.000 2.178 343 D HA -0.082 4.559 4.640 0.000 0.000 0.201 343 D C 1.709 178.022 176.300 0.023 0.000 0.980 343 D CA 0.964 54.994 54.000 0.049 0.000 0.842 343 D CB -0.216 40.673 40.800 0.149 0.000 0.948 343 D HN 0.505 nan 8.370 nan 0.000 0.472 344 I N 0.237 120.800 120.570 -0.012 0.000 2.333 344 I HA -0.123 4.047 4.170 0.000 0.000 0.246 344 I C 2.333 178.443 176.117 -0.011 0.000 1.106 344 I CA 0.753 62.045 61.300 -0.013 0.000 1.411 344 I CB 0.087 38.067 38.000 -0.033 0.000 1.082 344 I HN -0.137 nan 8.210 nan 0.000 0.420 345 R N 0.427 120.916 120.500 -0.018 0.000 2.148 345 R HA -0.106 4.234 4.340 0.000 0.000 0.227 345 R C 1.345 177.641 176.300 -0.006 0.000 1.103 345 R CA 0.949 57.041 56.100 -0.015 0.000 0.983 345 R CB -0.182 30.106 30.300 -0.020 0.000 0.874 345 R HN 0.398 nan 8.270 nan 0.000 0.451 346 E N -0.471 119.729 120.200 -0.000 0.000 2.445 346 E HA 0.077 4.427 4.350 0.000 0.000 0.189 346 E C 0.685 177.291 176.600 0.010 0.000 1.069 346 E CA 0.228 56.632 56.400 0.006 0.000 0.871 346 E CB 0.645 30.352 29.700 0.012 0.000 0.991 346 E HN 0.477 nan 8.360 nan 0.000 0.481 347 G N 1.792 110.597 108.800 0.008 0.000 2.189 347 G HA2 -0.403 3.557 3.960 0.000 0.000 0.267 347 G HA3 -0.403 3.557 3.960 0.000 0.000 0.267 347 G C 0.942 175.853 174.900 0.018 0.000 0.975 347 G CA 0.824 45.930 45.100 0.010 0.000 0.644 347 G HN 0.304 nan 8.290 nan 0.000 0.537 348 K N 0.352 120.767 120.400 0.026 0.000 2.439 348 K HA 0.410 4.730 4.320 0.000 0.000 0.197 348 K C 1.705 178.332 176.600 0.044 0.000 1.041 348 K CA 0.576 56.884 56.287 0.037 0.000 0.970 348 K CB 0.093 32.623 32.500 0.049 0.000 0.773 348 K HN 0.655 nan 8.250 nan 0.000 0.479 349 A N 0.878 123.723 122.820 0.041 0.000 2.304 349 A HA 0.540 4.860 4.320 0.000 0.000 0.271 349 A C 0.603 178.207 177.584 0.032 0.000 1.091 349 A CA -0.098 51.967 52.037 0.046 0.000 0.812 349 A CB 0.612 19.635 19.000 0.039 0.000 1.056 349 A HN 0.269 nan 8.150 nan 0.000 0.489 350 G N -0.601 108.219 108.800 0.034 0.000 3.008 350 G HA2 0.545 4.505 3.960 0.000 0.000 0.181 350 G HA3 0.545 4.505 3.960 0.000 0.000 0.181 350 G C -1.143 173.766 174.900 0.016 0.000 1.309 350 G CA -0.361 44.754 45.100 0.024 0.000 1.009 350 G HN 0.604 nan 8.290 nan 0.000 0.584 351 D N -0.675 119.732 120.400 0.011 0.000 2.268 351 D HA 0.436 5.076 4.640 0.000 0.000 0.249 351 D C 0.190 176.489 176.300 -0.003 0.000 1.008 351 D CA -0.340 53.661 54.000 0.002 0.000 0.939 351 D CB 1.956 42.755 40.800 -0.000 0.000 1.170 351 D HN 0.074 nan 8.370 nan 0.000 0.468 352 V N 3.239 123.143 119.914 -0.016 0.000 2.493 352 V HA 0.077 4.197 4.120 0.000 0.000 0.292 352 V C -1.913 174.151 176.094 -0.051 0.000 1.016 352 V CA -0.876 61.402 62.300 -0.036 0.000 1.097 352 V CB -0.043 31.752 31.823 -0.048 0.000 0.947 352 V HN 0.430 nan 8.190 nan 0.000 0.479 353 P HA 0.042 nan 4.420 nan 0.000 0.264 353 P C 0.538 177.751 177.300 -0.144 0.000 1.183 353 P CA 0.022 63.066 63.100 -0.094 0.000 0.763 353 P CB 0.490 32.089 31.700 -0.168 0.000 0.807 354 D N 1.389 121.784 120.400 -0.007 0.000 2.158 354 D HA -0.205 4.435 4.640 0.000 0.000 0.197 354 D C 1.625 177.939 176.300 0.024 0.000 0.995 354 D CA 1.509 55.521 54.000 0.020 0.000 0.846 354 D CB -0.421 40.418 40.800 0.066 0.000 0.941 354 D HN 0.636 nan 8.370 nan 0.000 0.456 355 H N -0.112 118.971 119.070 0.021 0.000 2.521 355 H HA 0.029 4.585 4.556 0.000 0.000 0.286 355 H C 1.939 177.285 175.328 0.030 0.000 1.034 355 H CA 0.429 56.509 56.048 0.053 0.000 1.278 355 H CB -0.487 29.322 29.762 0.080 0.000 1.386 355 H HN 0.207 nan 8.280 nan 0.000 0.567 356 L N 0.491 121.502 121.223 -0.354 0.000 2.554 356 L HA 0.177 4.517 4.340 0.000 0.000 0.225 356 L C 0.961 177.722 176.870 -0.181 0.000 1.104 356 L CA -0.093 54.583 54.840 -0.273 0.000 0.866 356 L CB 0.101 42.002 42.059 -0.262 0.000 1.047 356 L HN 0.007 nan 8.230 nan 0.000 0.468 357 R N 0.714 121.137 120.500 -0.128 0.000 2.694 357 R HA 0.040 4.380 4.340 0.000 0.000 0.268 357 R C -0.151 176.106 176.300 -0.071 0.000 1.061 357 R CA -0.464 55.590 56.100 -0.077 0.000 1.133 357 R CB 0.400 30.674 30.300 -0.042 0.000 1.020 357 R HN -0.130 nan 8.270 nan 0.000 0.475 358 D N 0.722 121.110 120.400 -0.020 0.000 2.358 358 D HA -0.031 4.609 4.640 0.000 0.000 0.258 358 D C 0.841 177.152 176.300 0.019 0.000 1.223 358 D CA 0.192 54.207 54.000 0.026 0.000 0.886 358 D CB 0.915 41.833 40.800 0.197 0.000 1.120 358 D HN 0.517 nan 8.370 nan 0.000 0.482 359 S N 3.473 119.087 115.700 -0.144 0.000 2.489 359 S HA -0.136 4.335 4.470 0.000 0.000 0.228 359 S C 1.496 176.006 174.600 -0.150 0.000 0.995 359 S CA 0.451 58.557 58.200 -0.157 0.000 0.934 359 S CB -0.240 62.834 63.200 -0.210 0.000 0.771 359 S HN 0.565 nan 8.310 nan 0.000 0.522 360 H N 0.054 119.119 119.070 -0.008 0.000 2.495 360 H HA 0.213 4.769 4.556 0.000 0.000 0.287 360 H C 0.091 175.268 175.328 -0.253 0.000 1.033 360 H CA 0.666 56.621 56.048 -0.155 0.000 1.307 360 H CB -0.224 29.380 29.762 -0.262 0.000 1.401 360 H HN 0.503 nan 8.280 nan 0.000 0.555 369 R N 1.309 121.809 120.500 -0.000 0.000 2.540 369 R HA 0.849 5.190 4.340 0.000 0.000 0.287 369 R C 0.404 176.696 176.300 -0.013 0.000 0.980 369 R CA -0.512 55.586 56.100 -0.004 0.000 0.966 369 R CB 1.729 32.026 30.300 -0.005 0.000 1.106 369 R HN 0.681 nan 8.270 nan 0.000 0.480 370 G N -0.421 108.371 108.800 -0.012 0.000 2.343 370 G HA2 -0.152 3.808 3.960 0.000 0.000 0.465 370 G HA3 -0.152 3.808 3.960 0.000 0.000 0.465 370 G C 0.509 175.397 174.900 -0.019 0.000 1.282 370 G CA -0.502 44.584 45.100 -0.023 0.000 0.996 370 G HN 0.462 nan 8.290 nan 0.000 0.521 371 V N -0.960 118.935 119.914 -0.031 0.000 2.357 371 V HA 0.166 4.286 4.120 0.000 0.000 0.257 371 V C 2.959 179.054 176.094 0.002 0.000 1.082 371 V CA 2.864 65.151 62.300 -0.022 0.000 1.078 371 V CB -1.787 30.005 31.823 -0.051 0.000 0.663 371 V HN 2.988 nan 8.190 nan 0.000 0.455 372 G N -0.344 108.454 108.800 -0.004 0.000 2.583 372 G HA2 -0.380 3.580 3.960 0.000 0.000 0.292 372 G HA3 -0.380 3.580 3.960 0.000 0.000 0.292 372 G C -0.223 174.741 174.900 0.106 0.000 1.203 372 G CA 0.727 45.867 45.100 0.066 0.000 0.987 372 G HN 1.396 nan 8.290 nan 0.000 0.554 373 Y N 3.439 123.788 120.300 0.082 0.000 2.336 373 Y HA 0.610 5.160 4.550 0.000 0.000 0.335 373 Y C 0.529 176.506 175.900 0.128 0.000 1.046 373 Y CA -0.264 57.911 58.100 0.125 0.000 1.198 373 Y CB 0.736 39.284 38.460 0.147 0.000 1.182 373 Y HN 0.545 nan 8.280 nan 0.000 0.502 374 Q N 6.084 125.527 119.800 -0.593 0.000 2.325 374 Q HA 0.165 4.505 4.340 0.000 0.000 0.262 374 Q C -1.693 173.903 176.000 -0.674 0.000 0.968 374 Q CA -0.926 54.630 55.803 -0.412 0.000 0.877 374 Q CB 1.912 30.523 28.738 -0.211 0.000 1.253 374 Q HN 0.734 nan 8.270 nan 0.000 0.448 375 Y N 4.923 124.981 120.300 -0.404 0.000 2.452 375 Y HA 0.209 4.759 4.550 0.000 0.000 0.348 375 Y C -1.967 173.882 175.900 -0.085 0.000 0.985 375 Y CA -2.435 55.496 58.100 -0.282 0.000 1.214 375 Y CB 0.976 39.336 38.460 -0.166 0.000 1.136 375 Y HN 0.553 nan 8.280 nan 0.000 0.523 376 P HA -0.210 nan 4.420 nan 0.000 0.219 376 P C 1.067 178.228 177.300 -0.232 0.000 1.146 376 P CA 1.770 64.676 63.100 -0.323 0.000 0.808 376 P CB 0.163 31.605 31.700 -0.430 0.000 0.779 377 H N -2.131 116.684 119.070 -0.424 0.000 2.545 377 H HA -0.042 4.514 4.556 0.000 0.000 0.282 377 H C 1.501 176.801 175.328 -0.047 0.000 1.020 377 H CA 1.107 56.984 56.048 -0.286 0.000 1.243 377 H CB -0.683 28.792 29.762 -0.479 0.000 1.377 377 H HN 0.489 nan 8.280 nan 0.000 0.581 378 H N -1.270 117.919 119.070 0.199 0.000 2.535 378 H HA 0.057 4.613 4.556 0.000 0.000 0.273 378 H C 0.104 175.347 175.328 -0.141 0.000 0.983 378 H CA -0.379 55.690 56.048 0.034 0.000 1.238 378 H CB 0.291 30.010 29.762 -0.072 0.000 1.412 378 H HN 0.049 nan 8.280 nan 0.000 0.562 379 F N 0.689 120.682 119.950 0.071 0.000 2.408 379 F HA 0.128 4.655 4.527 0.000 0.000 0.325 379 F C 0.627 176.437 175.800 0.015 0.000 1.082 379 F CA -1.270 56.738 58.000 0.013 0.000 1.032 379 F CB 0.676 39.643 39.000 -0.055 0.000 1.259 379 F HN -0.061 nan 8.300 nan 0.000 0.503 380 D N 0.732 121.244 120.400 0.187 0.000 2.443 380 D HA 0.057 4.697 4.640 0.000 0.000 0.239 380 D C 0.039 176.395 176.300 0.092 0.000 1.136 380 D CA 0.712 54.769 54.000 0.094 0.000 0.879 380 D CB 0.468 41.288 40.800 0.033 0.000 1.195 380 D HN 0.452 nan 8.370 nan 0.000 0.443 381 Q N 2.131 121.979 119.800 0.080 0.000 2.406 381 Q HA -0.316 4.024 4.340 0.000 0.000 0.236 381 Q C 0.518 176.624 176.000 0.176 0.000 0.799 381 Q CA 1.011 56.883 55.803 0.114 0.000 1.286 381 Q CB -2.487 26.286 28.738 0.058 0.000 1.615 381 Q HN 1.064 nan 8.270 nan 0.000 0.621 382 A N -1.546 121.370 122.820 0.159 0.000 2.640 382 A HA -0.090 4.230 4.320 0.000 0.000 0.300 382 A C -0.254 177.409 177.584 0.131 0.000 1.499 382 A CA 1.842 53.948 52.037 0.114 0.000 0.759 382 A CB -2.141 16.912 19.000 0.088 0.000 1.048 382 A HN 0.621 nan 8.150 nan 0.000 0.450 383 W N -0.811 120.458 121.300 -0.052 0.000 3.097 383 W HA 0.557 5.217 4.660 0.000 0.000 0.335 383 W C -1.194 175.161 176.519 -0.273 0.000 1.114 383 W CA -0.316 56.969 57.345 -0.100 0.000 1.231 383 W CB 1.499 30.980 29.460 0.035 0.000 1.388 383 W HN 0.789 nan 8.180 nan 0.000 0.485 384 V N 6.836 125.977 119.914 -1.287 0.000 2.680 384 V HA 0.447 4.567 4.120 0.000 0.000 0.309 384 V C -0.767 174.161 176.094 -1.944 0.000 1.052 384 V CA -0.835 60.478 62.300 -1.644 0.000 0.908 384 V CB 1.775 32.541 31.823 -1.762 0.000 1.001 384 V HN 0.540 nan 8.190 nan 0.000 0.431 385 N N 5.203 122.951 118.700 -1.586 0.000 2.416 385 N HA 0.234 4.974 4.740 0.000 0.000 0.271 385 N C -0.644 174.509 175.510 -0.595 0.000 1.245 385 N CA 0.598 53.112 53.050 -0.893 0.000 0.940 385 N CB 0.202 38.487 38.487 -0.338 0.000 1.175 385 N HN 0.870 nan 8.380 nan 0.000 0.483 386 Q N 1.924 121.418 119.800 -0.510 0.000 2.320 386 Q HA 0.154 4.494 4.340 0.000 0.000 0.272 386 Q C -1.512 174.165 176.000 -0.538 0.000 1.023 386 Q CA -0.722 54.758 55.803 -0.538 0.000 0.855 386 Q CB 1.300 29.635 28.738 -0.671 0.000 1.367 386 Q HN 0.566 nan 8.270 nan 0.000 0.406 387 Q N 2.444 122.031 119.800 -0.354 0.000 2.297 387 Q HA 0.074 4.414 4.340 0.000 0.000 0.267 387 Q C -0.903 174.952 176.000 -0.242 0.000 1.006 387 Q CA 0.537 56.237 55.803 -0.171 0.000 0.896 387 Q CB 0.513 29.239 28.738 -0.020 0.000 1.186 387 Q HN 0.780 nan 8.270 nan 0.000 0.392 388 Y N 2.338 122.707 120.300 0.116 0.000 2.638 388 Y HA 0.197 4.747 4.550 0.000 0.000 0.275 388 Y C 0.334 176.263 175.900 0.048 0.000 1.122 388 Y CA -0.281 57.864 58.100 0.076 0.000 1.266 388 Y CB 0.564 39.066 38.460 0.071 0.000 1.317 388 Y HN 0.460 nan 8.280 nan 0.000 0.501 389 L N 3.005 124.352 121.223 0.206 0.000 2.483 389 L HA 0.125 4.465 4.340 0.000 0.000 0.276 389 L C -2.150 174.775 176.870 0.092 0.000 1.213 389 L CA -1.704 53.219 54.840 0.139 0.000 0.843 389 L CB 0.208 42.337 42.059 0.117 0.000 1.107 389 L HN -0.102 nan 8.230 nan 0.000 0.487 390 P HA 0.033 nan 4.420 nan 0.000 0.270 390 P C -0.253 177.077 177.300 0.050 0.000 1.223 390 P CA -0.298 62.833 63.100 0.052 0.000 0.785 390 P CB 0.527 32.255 31.700 0.046 0.000 0.923 391 D N 1.063 121.487 120.400 0.041 0.000 2.133 391 D HA -0.188 4.452 4.640 0.000 0.000 0.195 391 D C 1.542 177.861 176.300 0.031 0.000 0.997 391 D CA 1.598 55.619 54.000 0.035 0.000 0.840 391 D CB -0.304 40.514 40.800 0.030 0.000 0.947 391 D HN 0.445 nan 8.370 nan 0.000 0.452 392 K N -0.322 120.097 120.400 0.032 0.000 2.211 392 K HA -0.037 4.283 4.320 0.000 0.000 0.204 392 K C 1.053 177.674 176.600 0.036 0.000 1.047 392 K CA 0.635 56.941 56.287 0.031 0.000 0.935 392 K CB 0.060 32.579 32.500 0.032 0.000 0.728 392 K HN 0.214 nan 8.250 nan 0.000 0.452 393 L N 1.480 122.730 121.223 0.045 0.000 3.141 393 L HA 0.116 4.456 4.340 0.000 0.000 0.267 393 L C 1.456 178.341 176.870 0.025 0.000 1.281 393 L CA -0.372 54.495 54.840 0.045 0.000 1.037 393 L CB 0.416 42.530 42.059 0.092 0.000 1.407 393 L HN -0.003 nan 8.230 nan 0.000 0.566 394 K N -0.335 120.079 120.400 0.023 0.000 2.365 394 K HA -0.050 4.270 4.320 0.000 0.000 0.199 394 K C 0.491 177.094 176.600 0.005 0.000 1.045 394 K CA 1.184 57.484 56.287 0.023 0.000 0.962 394 K CB 0.111 32.626 32.500 0.025 0.000 0.759 394 K HN 0.298 nan 8.250 nan 0.000 0.469 395 N N 1.020 119.713 118.700 -0.012 0.000 2.203 395 N HA 0.117 4.857 4.740 0.000 0.000 0.207 395 N C -0.220 175.247 175.510 -0.071 0.000 1.130 395 N CA 0.194 53.228 53.050 -0.025 0.000 0.861 395 N CB 0.848 39.326 38.487 -0.014 0.000 1.005 395 N HN 0.255 nan 8.380 nan 0.000 0.507 396 A N 0.777 123.523 122.820 -0.124 0.000 2.477 396 A HA 0.185 4.505 4.320 0.000 0.000 0.246 396 A C 0.249 177.597 177.584 -0.393 0.000 1.078 396 A CA 0.164 52.014 52.037 -0.311 0.000 0.770 396 A CB 0.437 19.183 19.000 -0.422 0.000 1.011 396 A HN 0.206 nan 8.150 nan 0.000 0.494 397 Q N 1.872 121.413 119.800 -0.432 0.000 2.337 397 Q HA 0.428 4.768 4.340 0.000 0.000 0.260 397 Q C -1.130 174.733 176.000 -0.229 0.000 0.982 397 Q CA -0.465 55.191 55.803 -0.245 0.000 0.734 397 Q CB 0.819 29.532 28.738 -0.041 0.000 1.272 397 Q HN 0.833 nan 8.270 nan 0.000 0.461 398 Y N 1.841 122.202 120.300 0.103 0.000 2.396 398 Y HA 0.069 4.619 4.550 0.000 0.000 0.292 398 Y C 0.227 176.175 175.900 0.079 0.000 1.128 398 Y CA 0.077 58.221 58.100 0.073 0.000 1.194 398 Y CB 0.253 38.754 38.460 0.069 0.000 1.124 398 Y HN 0.561 nan 8.280 nan 0.000 0.543 399 Y N 3.988 124.335 120.300 0.079 0.000 2.350 399 Y HA 0.335 4.885 4.550 0.000 0.000 0.340 399 Y C -0.466 175.271 175.900 -0.272 0.000 1.006 399 Y CA -1.530 56.506 58.100 -0.107 0.000 1.166 399 Y CB 0.262 38.613 38.460 -0.181 0.000 1.168 399 Y HN 0.145 nan 8.280 nan 0.000 0.502 400 Q N 8.273 127.657 119.800 -0.694 0.000 2.381 400 Q HA 0.427 4.767 4.340 0.000 0.000 0.263 400 Q C -2.943 172.488 176.000 -0.948 0.000 1.030 400 Q CA -2.370 53.014 55.803 -0.699 0.000 0.772 400 Q CB 1.793 30.372 28.738 -0.265 0.000 1.232 400 Q HN 0.443 nan 8.270 nan 0.000 0.476 401 P HA 0.035 nan 4.420 nan 0.000 0.268 401 P C -0.653 176.474 177.300 -0.288 0.000 1.205 401 P CA 0.092 62.722 63.100 -0.783 0.000 0.771 401 P CB 1.053 32.421 31.700 -0.553 0.000 0.858 402 K N 1.557 121.872 120.400 -0.142 0.000 2.168 402 K HA 0.259 4.579 4.320 0.000 0.000 0.239 402 K C 0.387 176.986 176.600 -0.003 0.000 0.999 402 K CA -0.482 55.776 56.287 -0.048 0.000 0.900 402 K CB 0.734 33.224 32.500 -0.017 0.000 1.111 402 K HN 0.448 nan 8.250 nan 0.000 0.452 403 D N -0.869 119.536 120.400 0.009 0.000 2.650 403 D HA -0.048 4.592 4.640 0.000 0.000 0.265 403 D C 0.771 177.084 176.300 0.022 0.000 1.339 403 D CA -0.146 53.866 54.000 0.020 0.000 0.816 403 D CB -0.104 40.708 40.800 0.019 0.000 1.091 403 D HN 0.543 nan 8.370 nan 0.000 0.483 404 T N -2.963 111.605 114.554 0.023 0.000 3.007 404 T HA 0.238 4.588 4.350 0.000 0.000 0.270 404 T C 1.082 175.799 174.700 0.028 0.000 1.107 404 T CA 0.635 62.748 62.100 0.021 0.000 1.118 404 T CB 0.067 68.946 68.868 0.018 0.000 0.889 404 T HN 0.265 nan 8.240 nan 0.000 0.506 405 G N -0.480 108.346 108.800 0.044 0.000 2.660 405 G HA2 0.499 4.459 3.960 0.000 0.000 0.294 405 G HA3 0.499 4.459 3.960 0.000 0.000 0.294 405 G C 0.063 175.006 174.900 0.072 0.000 1.369 405 G CA -0.958 44.175 45.100 0.056 0.000 0.912 405 G HN 0.009 nan 8.290 nan 0.000 0.479 406 K N -0.096 120.348 120.400 0.073 0.000 2.209 406 K HA -0.117 4.203 4.320 0.000 0.000 0.204 406 K C 1.619 178.267 176.600 0.080 0.000 1.048 406 K CA 1.128 57.453 56.287 0.064 0.000 0.940 406 K CB -0.073 32.461 32.500 0.057 0.000 0.729 406 K HN 0.545 nan 8.250 nan 0.000 0.451 407 Y N 1.742 122.051 120.300 0.014 0.000 2.163 407 Y HA -0.196 4.354 4.550 0.000 0.000 0.288 407 Y C 2.293 178.208 175.900 0.025 0.000 1.136 407 Y CA 1.602 59.713 58.100 0.018 0.000 1.147 407 Y CB 0.143 38.612 38.460 0.015 0.000 0.987 407 Y HN 0.057 nan 8.280 nan 0.000 0.509 408 E N -0.515 119.788 120.200 0.172 0.000 2.208 408 E HA -0.211 4.139 4.350 0.000 0.000 0.193 408 E C 2.041 178.660 176.600 0.032 0.000 0.988 408 E CA 0.672 57.136 56.400 0.107 0.000 0.828 408 E CB 0.021 29.807 29.700 0.143 0.000 0.763 408 E HN 0.617 nan 8.360 nan 0.000 0.478 409 Q N -0.092 119.722 119.800 0.023 0.000 2.077 409 Q HA -0.218 4.122 4.340 0.000 0.000 0.206 409 Q C 2.130 178.116 176.000 -0.023 0.000 0.989 409 Q CA 1.838 57.646 55.803 0.008 0.000 0.853 409 Q CB -0.163 28.581 28.738 0.011 0.000 0.907 409 Q HN 0.296 nan 8.270 nan 0.000 0.418 410 A N 0.372 123.145 122.820 -0.078 0.000 1.929 410 A HA -0.102 4.218 4.320 0.000 0.000 0.216 410 A C 2.015 179.518 177.584 -0.134 0.000 1.176 410 A CA 0.856 52.820 52.037 -0.121 0.000 0.628 410 A CB -0.505 18.382 19.000 -0.189 0.000 0.816 410 A HN 0.282 nan 8.150 nan 0.000 0.444 411 L N -0.752 120.376 121.223 -0.159 0.000 2.093 411 L HA -0.109 4.231 4.340 0.000 0.000 0.208 411 L C 2.808 179.675 176.870 -0.005 0.000 1.085 411 L CA 1.118 55.902 54.840 -0.094 0.000 0.755 411 L CB -0.887 41.138 42.059 -0.058 0.000 0.904 411 L HN 0.493 nan 8.230 nan 0.000 0.435 412 G N -0.746 108.057 108.800 0.005 0.000 2.422 412 G HA2 -0.253 3.707 3.960 0.000 0.000 0.218 412 G HA3 -0.253 3.707 3.960 0.000 0.000 0.218 412 G C 1.513 176.433 174.900 0.034 0.000 1.146 412 G CA 0.342 45.437 45.100 -0.009 0.000 0.769 412 G HN 0.364 nan 8.290 nan 0.000 0.547 413 Q N -0.722 119.099 119.800 0.036 0.000 2.084 413 Q HA -0.124 4.216 4.340 0.000 0.000 0.202 413 Q C 2.607 178.567 176.000 -0.066 0.000 0.978 413 Q CA 1.545 57.365 55.803 0.028 0.000 0.844 413 Q CB -0.155 28.573 28.738 -0.016 0.000 0.898 413 Q HN 0.465 nan 8.270 nan 0.000 0.426 414 Q N -0.184 119.551 119.800 -0.107 0.000 2.084 414 Q HA -0.218 4.122 4.340 0.000 0.000 0.202 414 Q C 1.647 177.507 176.000 -0.234 0.000 0.978 414 Q CA 1.599 57.281 55.803 -0.201 0.000 0.844 414 Q CB -0.458 28.196 28.738 -0.139 0.000 0.898 414 Q HN 0.502 nan 8.270 nan 0.000 0.426 415 Y N -0.528 119.621 120.300 -0.251 0.000 2.114 415 Y HA -0.319 4.231 4.550 0.000 0.000 0.282 415 Y C 1.621 177.314 175.900 -0.346 0.000 1.165 415 Y CA 2.205 60.131 58.100 -0.291 0.000 1.148 415 Y CB -0.402 37.873 38.460 -0.308 0.000 0.972 415 Y HN 0.275 nan 8.280 nan 0.000 0.504 416 Y N -0.746 119.496 120.300 -0.096 0.000 2.337 416 Y HA -0.124 4.426 4.550 0.000 0.000 0.293 416 Y C 2.770 178.448 175.900 -0.369 0.000 1.123 416 Y CA 1.000 58.982 58.100 -0.198 0.000 1.201 416 Y CB -0.290 38.127 38.460 -0.072 0.000 1.011 416 Y HN -0.006 nan 8.280 nan 0.000 0.545 417 R N 0.920 121.208 120.500 -0.353 0.000 2.083 417 R HA -0.203 4.137 4.340 0.000 0.000 0.237 417 R C 1.956 177.520 176.300 -1.226 0.000 1.137 417 R CA 1.950 57.592 56.100 -0.763 0.000 0.951 417 R CB -0.501 29.287 30.300 -0.853 0.000 0.851 417 R HN 0.342 nan 8.270 nan 0.000 0.434 418 I N 0.905 120.846 120.570 -1.048 0.000 2.226 418 I HA -0.279 3.891 4.170 0.000 0.000 0.245 418 I C 2.292 178.157 176.117 -0.420 0.000 1.100 418 I CA 1.393 62.178 61.300 -0.858 0.000 1.374 418 I CB -0.161 37.498 38.000 -0.569 0.000 1.057 418 I HN 0.159 nan 8.210 nan 0.000 0.413 419 K N 0.495 120.676 120.400 -0.364 0.000 2.147 419 K HA -0.187 4.133 4.320 0.000 0.000 0.205 419 K C 1.940 178.484 176.600 -0.095 0.000 1.049 419 K CA 1.383 57.560 56.287 -0.183 0.000 0.936 419 K CB -0.135 32.272 32.500 -0.155 0.000 0.722 419 K HN 0.433 nan 8.250 nan 0.000 0.446 420 E N -0.514 119.590 120.200 -0.160 0.000 2.158 420 E HA -0.135 4.215 4.350 0.000 0.000 0.191 420 E C 1.741 178.371 176.600 0.050 0.000 0.982 420 E CA 0.549 56.902 56.400 -0.079 0.000 0.823 420 E CB 0.028 29.651 29.700 -0.128 0.000 0.766 420 E HN 0.339 nan 8.360 nan 0.000 0.468 421 W N 1.513 122.720 121.300 -0.155 0.000 2.374 421 W HA -0.066 4.594 4.660 0.000 0.000 0.288 421 W C 1.419 177.966 176.519 0.047 0.000 1.218 421 W CA 0.707 57.965 57.345 -0.145 0.000 1.245 421 W CB -0.319 28.822 29.460 -0.532 0.000 1.126 421 W HN -0.017 nan 8.180 nan 0.000 0.545 422 K N 0.072 120.644 120.400 0.286 0.000 2.522 422 K HA 0.026 4.346 4.320 0.000 0.000 0.194 422 K C 0.289 176.980 176.600 0.152 0.000 1.026 422 K CA 0.401 56.851 56.287 0.272 0.000 1.119 422 K CB 0.086 32.731 32.500 0.242 0.000 0.856 422 K HN 0.161 nan 8.250 nan 0.000 0.513 423 E N 0.000 120.276 120.200 0.127 0.000 2.725 423 E HA 0.000 4.350 4.350 0.000 0.000 0.291 423 E CA 0.000 56.448 56.400 0.080 0.000 0.976 423 E CB 0.000 29.732 29.700 0.052 0.000 0.812 423 E HN 0.000 nan 8.360 nan 0.000 0.440