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_H DATA FIRST_RESID 238 DATA SEQUENCE DAHYDVISAF QKSIRGSDVD AALHYLARLV EAGDLASICR RLMVIGYEDI DATA SEQUENCE GLGNPAAAAR TVNAVLAAEK LGLPEARIPL ADVVVDLCLS PKSNSAYMAL DATA SEQUENCE DAALADIREG KAGDVPDHLR DSHYXXXXXX XRGVGYQYPH 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 0.000 176.327 176.300 0.045 0.000 2.045 238 D CA 0.000 54.029 54.000 0.048 0.000 0.868 238 D CB 0.000 40.840 40.800 0.067 0.000 0.688 239 A N 1.886 124.735 122.820 0.047 0.000 2.407 239 A HA 0.273 4.593 4.320 0.000 0.000 0.248 239 A C 1.123 178.735 177.584 0.046 0.000 1.082 239 A CA 0.324 52.393 52.037 0.053 0.000 0.785 239 A CB 0.439 19.483 19.000 0.075 0.000 1.020 239 A HN 0.794 nan 8.150 nan 0.000 0.489 240 H N 1.289 120.309 119.070 -0.083 0.000 2.319 240 H HA -0.204 4.352 4.556 -0.000 0.000 0.299 240 H C 0.974 176.254 175.328 -0.079 0.000 1.092 240 H CA 2.743 58.709 56.048 -0.137 0.000 1.302 240 H CB -0.276 29.326 29.762 -0.266 0.000 1.373 240 H HN 0.760 nan 8.280 nan 0.000 0.497 241 Y N 0.714 120.945 120.300 -0.114 0.000 2.333 241 Y HA -0.135 4.415 4.550 -0.000 0.000 0.290 241 Y C 2.067 177.882 175.900 -0.141 0.000 1.144 241 Y CA 1.352 59.360 58.100 -0.154 0.000 1.228 241 Y CB -0.301 38.147 38.460 -0.021 0.000 0.985 241 Y HN 0.403 nan 8.280 nan 0.000 0.542 242 D N -1.091 119.337 120.400 0.047 0.000 2.194 242 D HA -0.095 4.545 4.640 0.000 0.000 0.204 242 D C 2.360 178.601 176.300 -0.098 0.000 0.964 242 D CA 0.846 54.839 54.000 -0.012 0.000 0.846 242 D CB -0.195 40.613 40.800 0.014 0.000 0.962 242 D HN 0.148 nan 8.370 nan 0.000 0.490 243 V N 1.441 121.288 119.914 -0.111 0.000 2.379 243 V HA -0.173 3.946 4.120 0.000 0.000 0.245 243 V C 2.466 178.455 176.094 -0.175 0.000 1.044 243 V CA 0.796 63.008 62.300 -0.147 0.000 1.036 243 V CB -0.133 31.651 31.823 -0.066 0.000 0.664 243 V HN 0.169 nan 8.190 nan 0.000 0.453 244 I N 0.385 120.840 120.570 -0.190 0.000 2.163 244 I HA -0.250 3.920 4.170 0.000 0.000 0.243 244 I C 2.753 178.864 176.117 -0.009 0.000 1.085 244 I CA 2.233 63.476 61.300 -0.095 0.000 1.347 244 I CB -1.228 36.664 38.000 -0.180 0.000 1.044 244 I HN 0.418 nan 8.210 nan 0.000 0.408 245 S N 0.535 116.199 115.700 -0.059 0.000 2.368 245 S HA -0.150 4.320 4.470 0.000 0.000 0.225 245 S C 2.194 176.717 174.600 -0.128 0.000 1.030 245 S CA 1.596 59.755 58.200 -0.069 0.000 0.999 245 S CB -0.155 63.009 63.200 -0.061 0.000 0.844 245 S HN 0.479 nan 8.310 nan 0.000 0.459 246 A N 0.405 123.067 122.820 -0.263 0.000 1.969 246 A HA 0.073 4.393 4.320 0.000 0.000 0.218 246 A C 1.928 179.275 177.584 -0.395 0.000 1.169 246 A CA 1.332 53.070 52.037 -0.499 0.000 0.635 246 A CB -0.977 17.376 19.000 -1.078 0.000 0.810 246 A HN 0.647 nan 8.150 nan 0.000 0.445 247 F N 0.833 120.550 119.950 -0.389 0.000 2.069 247 F HA -0.238 4.289 4.527 -0.000 0.000 0.298 247 F C 2.452 178.226 175.800 -0.042 0.000 1.113 247 F CA 2.271 60.221 58.000 -0.084 0.000 1.214 247 F CB -0.767 38.206 39.000 -0.045 0.000 0.978 247 F HN 0.416 nan 8.300 nan 0.000 0.474 248 Q N 0.350 120.053 119.800 -0.161 0.000 2.061 248 Q HA -0.244 4.096 4.340 0.000 0.000 0.204 248 Q C 2.180 178.074 176.000 -0.177 0.000 0.984 248 Q CA 2.248 57.908 55.803 -0.238 0.000 0.846 248 Q CB -0.190 28.475 28.738 -0.122 0.000 0.902 248 Q HN 0.436 nan 8.270 nan 0.000 0.421 249 K N -0.219 120.114 120.400 -0.112 0.000 2.097 249 K HA -0.069 4.251 4.320 0.000 0.000 0.206 249 K C 2.271 178.844 176.600 -0.045 0.000 1.049 249 K CA 1.442 57.686 56.287 -0.071 0.000 0.933 249 K CB 0.019 32.486 32.500 -0.055 0.000 0.717 249 K HN 0.112 nan 8.250 nan 0.000 0.442 250 S N 1.165 116.853 115.700 -0.019 0.000 2.368 250 S HA -0.086 4.384 4.470 0.000 0.000 0.225 250 S C 1.975 176.561 174.600 -0.025 0.000 1.030 250 S CA 1.040 59.268 58.200 0.047 0.000 0.999 250 S CB -0.205 63.121 63.200 0.210 0.000 0.844 250 S HN 0.189 nan 8.310 nan 0.000 0.459 251 I N 1.219 121.712 120.570 -0.128 0.000 2.163 251 I HA -0.163 4.007 4.170 0.000 0.000 0.240 251 I C 2.746 178.794 176.117 -0.115 0.000 1.081 251 I CA 1.125 62.327 61.300 -0.164 0.000 1.353 251 I CB -0.355 37.451 38.000 -0.322 0.000 1.054 251 I HN 0.202 nan 8.210 nan 0.000 0.407 252 R N 1.201 121.629 120.500 -0.119 0.000 2.133 252 R HA -0.194 4.146 4.340 0.000 0.000 0.247 252 R C 1.917 178.190 176.300 -0.044 0.000 1.151 252 R CA 1.825 57.878 56.100 -0.078 0.000 0.971 252 R CB -0.465 29.792 30.300 -0.073 0.000 0.866 252 R HN 0.458 nan 8.270 nan 0.000 0.447 253 G N -1.417 107.362 108.800 -0.035 0.000 3.088 253 G HA2 0.010 3.970 3.960 0.000 0.000 0.212 253 G HA3 0.010 3.970 3.960 0.000 0.000 0.212 253 G C 0.137 175.032 174.900 -0.008 0.000 1.173 253 G CA 0.397 45.490 45.100 -0.013 0.000 0.779 253 G HN 0.296 nan 8.290 nan 0.000 0.540 254 S N -0.245 115.444 115.700 -0.018 0.000 3.586 254 S HA -0.171 4.299 4.470 0.000 0.000 0.309 254 S C -0.118 174.482 174.600 -0.001 0.000 1.195 254 S CA 0.802 58.993 58.200 -0.014 0.000 0.895 254 S CB -1.187 62.007 63.200 -0.010 0.000 0.983 254 S HN 0.584 nan 8.310 nan 0.000 0.563 255 D N 1.134 121.540 120.400 0.010 0.000 2.485 255 D HA 0.459 5.099 4.640 0.000 0.000 0.229 255 D C 1.172 177.494 176.300 0.037 0.000 1.101 255 D CA -0.354 53.663 54.000 0.028 0.000 0.906 255 D CB 1.015 41.843 40.800 0.047 0.000 1.019 255 D HN 0.075 nan 8.370 nan 0.000 0.516 256 V N 3.403 123.332 119.914 0.025 0.000 2.252 256 V HA -0.264 3.856 4.120 0.000 0.000 0.249 256 V C 1.846 177.969 176.094 0.048 0.000 1.056 256 V CA 1.765 64.084 62.300 0.031 0.000 1.022 256 V CB -0.200 31.635 31.823 0.019 0.000 0.641 256 V HN 0.536 nan 8.190 nan 0.000 0.445 257 D N 0.236 120.658 120.400 0.036 0.000 2.117 257 D HA -0.089 4.551 4.640 0.000 0.000 0.198 257 D C 2.251 178.574 176.300 0.040 0.000 0.982 257 D CA 1.586 55.603 54.000 0.029 0.000 0.828 257 D CB -0.216 40.586 40.800 0.004 0.000 0.967 257 D HN 0.470 nan 8.370 nan 0.000 0.464 258 A N 1.524 124.375 122.820 0.051 0.000 1.902 258 A HA -0.052 4.268 4.320 0.000 0.000 0.217 258 A C 2.377 180.073 177.584 0.185 0.000 1.181 258 A CA 2.139 54.220 52.037 0.073 0.000 0.623 258 A CB -0.671 18.425 19.000 0.160 0.000 0.818 258 A HN 0.238 nan 8.150 nan 0.000 0.443 259 A N -0.282 122.671 122.820 0.222 0.000 1.902 259 A HA -0.059 4.261 4.320 0.000 0.000 0.217 259 A C 2.179 179.964 177.584 0.334 0.000 1.181 259 A CA 1.553 53.777 52.037 0.311 0.000 0.623 259 A CB -0.606 18.477 19.000 0.138 0.000 0.818 259 A HN 0.475 nan 8.150 nan 0.000 0.443 260 L N -1.536 119.795 121.223 0.180 0.000 2.093 260 L HA -0.182 4.158 4.340 0.000 0.000 0.208 260 L C 2.635 179.537 176.870 0.054 0.000 1.085 260 L CA 1.663 56.574 54.840 0.118 0.000 0.755 260 L CB -0.691 41.412 42.059 0.073 0.000 0.904 260 L HN 0.696 nan 8.230 nan 0.000 0.435 261 H N -0.449 118.577 119.070 -0.074 0.000 2.319 261 H HA -0.248 4.308 4.556 0.000 0.000 0.299 261 H C 2.026 177.232 175.328 -0.203 0.000 1.092 261 H CA 2.120 58.046 56.048 -0.204 0.000 1.302 261 H CB -0.247 29.287 29.762 -0.380 0.000 1.373 261 H HN 0.232 nan 8.280 nan 0.000 0.497 262 Y N -0.543 119.666 120.300 -0.151 0.000 2.314 262 Y HA -0.065 4.485 4.550 -0.000 0.000 0.293 262 Y C 2.475 178.194 175.900 -0.301 0.000 1.129 262 Y CA 0.896 58.873 58.100 -0.205 0.000 1.201 262 Y CB -0.696 37.823 38.460 0.098 0.000 0.999 262 Y HN 0.287 nan 8.280 nan 0.000 0.541 263 L N 0.450 121.608 121.223 -0.109 0.000 2.012 263 L HA -0.167 4.173 4.340 0.000 0.000 0.210 263 L C 2.363 179.104 176.870 -0.215 0.000 1.073 263 L CA 2.088 56.738 54.840 -0.317 0.000 0.748 263 L CB -1.158 40.867 42.059 -0.057 0.000 0.891 263 L HN 0.125 nan 8.230 nan 0.000 0.431 264 A N -0.424 122.305 122.820 -0.152 0.000 1.940 264 A HA -0.225 4.095 4.320 0.000 0.000 0.219 264 A C 2.401 179.896 177.584 -0.149 0.000 1.176 264 A CA 1.819 53.779 52.037 -0.129 0.000 0.631 264 A CB -0.570 18.373 19.000 -0.095 0.000 0.814 264 A HN 0.542 nan 8.150 nan 0.000 0.446 265 R N -0.726 119.646 120.500 -0.214 0.000 2.096 265 R HA -0.038 4.302 4.340 0.000 0.000 0.235 265 R C 2.029 178.264 176.300 -0.109 0.000 1.127 265 R CA 1.400 57.407 56.100 -0.156 0.000 0.968 265 R CB -0.492 29.709 30.300 -0.164 0.000 0.861 265 R HN 0.516 nan 8.270 nan 0.000 0.440 266 L N 0.012 121.145 121.223 -0.149 0.000 2.044 266 L HA -0.133 4.207 4.340 0.000 0.000 0.205 266 L C 2.437 179.244 176.870 -0.105 0.000 1.075 266 L CA 0.802 55.561 54.840 -0.135 0.000 0.747 266 L CB -0.427 41.482 42.059 -0.250 0.000 0.903 266 L HN -0.016 nan 8.230 nan 0.000 0.435 267 V N 0.050 119.894 119.914 -0.118 0.000 2.282 267 V HA -0.327 3.793 4.120 0.000 0.000 0.249 267 V C 2.532 178.590 176.094 -0.060 0.000 1.057 267 V CA 2.149 64.400 62.300 -0.081 0.000 1.032 267 V CB -0.412 31.366 31.823 -0.075 0.000 0.645 267 V HN 0.441 nan 8.190 nan 0.000 0.447 268 E N 0.328 120.491 120.200 -0.060 0.000 2.110 268 E HA -0.163 4.187 4.350 0.000 0.000 0.193 268 E C 2.095 178.672 176.600 -0.039 0.000 0.988 268 E CA 1.449 57.823 56.400 -0.045 0.000 0.804 268 E CB -0.436 29.238 29.700 -0.042 0.000 0.745 268 E HN 0.555 nan 8.360 nan 0.000 0.458 269 A N -0.682 122.112 122.820 -0.042 0.000 2.067 269 A HA 0.151 4.471 4.320 0.000 0.000 0.219 269 A C 1.999 179.556 177.584 -0.046 0.000 1.158 269 A CA 1.400 53.414 52.037 -0.038 0.000 0.661 269 A CB -0.712 18.273 19.000 -0.025 0.000 0.801 269 A HN 0.533 nan 8.150 nan 0.000 0.452 270 G N -0.973 107.799 108.800 -0.046 0.000 2.176 270 G HA2 -0.243 3.717 3.960 0.000 0.000 0.253 270 G HA3 -0.243 3.717 3.960 0.000 0.000 0.253 270 G C 0.055 174.927 174.900 -0.047 0.000 0.979 270 G CA 0.391 45.465 45.100 -0.044 0.000 0.641 270 G HN 0.525 nan 8.290 nan 0.000 0.530 271 D N 0.750 121.120 120.400 -0.050 0.000 2.470 271 D HA 0.370 5.010 4.640 0.000 0.000 0.226 271 D C 1.641 177.923 176.300 -0.029 0.000 1.196 271 D CA -0.451 53.522 54.000 -0.046 0.000 0.979 271 D CB 0.424 41.190 40.800 -0.056 0.000 1.059 271 D HN 0.143 nan 8.370 nan 0.000 0.515 272 L N 4.028 125.234 121.223 -0.027 0.000 2.056 272 L HA -0.016 4.324 4.340 0.000 0.000 0.207 272 L C 2.067 178.935 176.870 -0.003 0.000 1.078 272 L CA 1.885 56.714 54.840 -0.019 0.000 0.749 272 L CB -0.605 41.444 42.059 -0.016 0.000 0.901 272 L HN 0.344 nan 8.230 nan 0.000 0.433 273 A N -0.928 121.892 122.820 -0.000 0.000 1.940 273 A HA -0.238 4.082 4.320 0.000 0.000 0.219 273 A C 2.515 180.119 177.584 0.034 0.000 1.176 273 A CA 2.162 54.207 52.037 0.014 0.000 0.631 273 A CB -1.089 17.916 19.000 0.007 0.000 0.814 273 A HN 0.659 nan 8.150 nan 0.000 0.446 274 S N -0.335 115.390 115.700 0.043 0.000 2.414 274 S HA -0.033 4.437 4.470 0.000 0.000 0.227 274 S C 1.868 176.510 174.600 0.071 0.000 1.022 274 S CA 1.044 59.297 58.200 0.088 0.000 0.958 274 S CB -0.668 62.636 63.200 0.174 0.000 0.797 274 S HN 0.465 nan 8.310 nan 0.000 0.493 275 I N 1.416 121.998 120.570 0.021 0.000 2.142 275 I HA -0.201 3.969 4.170 0.000 0.000 0.240 275 I C 2.669 178.834 176.117 0.080 0.000 1.078 275 I CA 1.166 62.460 61.300 -0.010 0.000 1.343 275 I CB -0.759 37.192 38.000 -0.080 0.000 1.046 275 I HN 0.401 nan 8.210 nan 0.000 0.405 276 C N 0.555 119.889 119.300 0.058 0.000 2.413 276 C HA -0.144 4.316 4.460 0.000 0.000 0.276 276 C C 2.940 177.978 174.990 0.080 0.000 1.236 276 C CA 0.795 59.852 59.018 0.065 0.000 1.735 276 C CB -1.247 26.519 27.740 0.043 0.000 2.031 276 C HN 0.410 nan 8.230 nan 0.000 0.474 277 R N 0.341 120.887 120.500 0.077 0.000 2.080 277 R HA -0.159 4.181 4.340 0.000 0.000 0.236 277 R C 2.424 178.779 176.300 0.093 0.000 1.137 277 R CA 1.747 57.894 56.100 0.079 0.000 0.943 277 R CB -0.384 29.962 30.300 0.076 0.000 0.846 277 R HN 0.404 nan 8.270 nan 0.000 0.431 278 R N 0.948 121.520 120.500 0.120 0.000 2.081 278 R HA -0.058 4.282 4.340 0.000 0.000 0.235 278 R C 2.177 178.553 176.300 0.127 0.000 1.131 278 R CA 1.155 57.339 56.100 0.140 0.000 0.960 278 R CB -0.489 29.943 30.300 0.220 0.000 0.856 278 R HN 0.187 nan 8.270 nan 0.000 0.436 279 L N -0.354 120.974 121.223 0.176 0.000 2.042 279 L HA -0.214 4.126 4.340 0.000 0.000 0.210 279 L C 2.371 179.257 176.870 0.027 0.000 1.076 279 L CA 1.592 56.494 54.840 0.102 0.000 0.749 279 L CB -0.198 41.946 42.059 0.141 0.000 0.893 279 L HN 0.373 nan 8.230 nan 0.000 0.432 280 M N -1.619 118.020 119.600 0.065 0.000 2.175 280 M HA -0.189 4.291 4.480 0.000 0.000 0.264 280 M C 2.168 178.557 176.300 0.149 0.000 1.063 280 M CA 1.231 56.593 55.300 0.104 0.000 1.119 280 M CB -0.170 32.521 32.600 0.152 0.000 1.377 280 M HN 0.096 nan 8.290 nan 0.000 0.415 281 V N 0.690 120.653 119.914 0.083 0.000 2.307 281 V HA -0.263 3.857 4.120 0.000 0.000 0.245 281 V C 2.152 178.231 176.094 -0.026 0.000 1.045 281 V CA 1.760 64.082 62.300 0.037 0.000 1.024 281 V CB -0.507 31.316 31.823 0.000 0.000 0.651 281 V HN 0.402 nan 8.190 nan 0.000 0.449 282 I N 0.784 121.316 120.570 -0.064 0.000 2.142 282 I HA -0.180 3.990 4.170 0.000 0.000 0.240 282 I C 2.678 178.715 176.117 -0.132 0.000 1.078 282 I CA 1.865 63.088 61.300 -0.128 0.000 1.343 282 I CB -1.102 36.783 38.000 -0.191 0.000 1.046 282 I HN 0.393 nan 8.210 nan 0.000 0.405 283 G N -0.064 108.644 108.800 -0.154 0.000 2.469 283 G HA2 -0.279 3.681 3.960 0.000 0.000 0.219 283 G HA3 -0.279 3.681 3.960 0.000 0.000 0.219 283 G C 1.478 176.212 174.900 -0.277 0.000 1.150 283 G CA 1.019 45.970 45.100 -0.249 0.000 0.763 283 G HN 0.303 nan 8.290 nan 0.000 0.561 284 Y N 0.047 120.300 120.300 -0.079 0.000 2.314 284 Y HA 0.148 4.698 4.550 -0.000 0.000 0.294 284 Y C 2.657 178.496 175.900 -0.102 0.000 1.119 284 Y CA 0.971 59.026 58.100 -0.074 0.000 1.179 284 Y CB -0.112 38.311 38.460 -0.062 0.000 1.025 284 Y HN 0.322 nan 8.280 nan 0.000 0.541 285 E N 0.078 120.258 120.200 -0.034 0.000 2.028 285 E HA -0.169 4.181 4.350 0.000 0.000 0.190 285 E C 1.026 177.543 176.600 -0.138 0.000 0.984 285 E CA 1.523 57.779 56.400 -0.240 0.000 0.800 285 E CB 0.066 29.484 29.700 -0.470 0.000 0.758 285 E HN 0.391 nan 8.360 nan 0.000 0.448 286 D N -0.468 119.866 120.400 -0.110 0.000 2.338 286 D HA 0.021 4.661 4.640 0.000 0.000 0.208 286 D C 1.822 178.097 176.300 -0.042 0.000 0.997 286 D CA 0.347 54.306 54.000 -0.068 0.000 0.880 286 D CB 0.403 41.147 40.800 -0.092 0.000 0.980 286 D HN 0.202 nan 8.370 nan 0.000 0.509 287 I N 0.546 121.079 120.570 -0.062 0.000 2.499 287 I HA 0.108 4.278 4.170 0.000 0.000 0.243 287 I C 1.954 178.056 176.117 -0.024 0.000 1.085 287 I CA 0.957 62.222 61.300 -0.057 0.000 1.422 287 I CB -0.590 37.350 38.000 -0.100 0.000 1.165 287 I HN 0.072 nan 8.210 nan 0.000 0.440 288 G N 1.112 109.898 108.800 -0.023 0.000 2.660 288 G HA2 -0.362 3.598 3.960 0.000 0.000 0.321 288 G HA3 -0.362 3.598 3.960 0.000 0.000 0.321 288 G C 1.009 175.931 174.900 0.037 0.000 1.246 288 G CA 0.779 45.908 45.100 0.047 0.000 1.000 288 G HN 0.338 nan 8.290 nan 0.000 0.550 289 L N 2.422 123.693 121.223 0.080 0.000 2.478 289 L HA 0.207 4.547 4.340 0.000 0.000 0.223 289 L C 3.140 180.076 176.870 0.111 0.000 1.140 289 L CA 1.000 55.908 54.840 0.113 0.000 0.842 289 L CB -0.797 41.364 42.059 0.169 0.000 0.953 289 L HN 0.676 nan 8.230 nan 0.000 0.452 290 G N 0.396 109.235 108.800 0.065 0.000 2.476 290 G HA2 -0.287 3.673 3.960 0.000 0.000 0.218 290 G HA3 -0.287 3.673 3.960 0.000 0.000 0.218 290 G C 0.767 175.679 174.900 0.019 0.000 1.164 290 G CA 0.813 45.940 45.100 0.045 0.000 0.768 290 G HN 0.378 nan 8.290 nan 0.000 0.560 291 N N -0.782 117.898 118.700 -0.034 0.000 2.751 291 N HA 0.270 5.010 4.740 0.000 0.000 0.238 291 N C -2.288 173.132 175.510 -0.150 0.000 1.351 291 N CA -1.387 51.610 53.050 -0.087 0.000 0.751 291 N CB 1.672 40.116 38.487 -0.071 0.000 1.342 291 N HN -0.168 nan 8.380 nan 0.000 0.540 292 P HA -0.054 nan 4.420 nan 0.000 0.216 292 P C 1.073 178.255 177.300 -0.196 0.000 1.150 292 P CA 1.171 64.134 63.100 -0.228 0.000 0.837 292 P CB 0.392 31.851 31.700 -0.402 0.000 0.786 293 A N 0.041 122.734 122.820 -0.211 0.000 1.902 293 A HA -0.099 4.221 4.320 0.000 0.000 0.217 293 A C 2.329 179.837 177.584 -0.125 0.000 1.181 293 A CA 2.043 53.995 52.037 -0.142 0.000 0.623 293 A CB -1.582 17.346 19.000 -0.121 0.000 0.818 293 A HN 0.196 nan 8.150 nan 0.000 0.443 294 A N -0.149 122.591 122.820 -0.134 0.000 1.933 294 A HA 0.174 4.494 4.320 0.000 0.000 0.218 294 A C 2.488 179.957 177.584 -0.192 0.000 1.175 294 A CA 2.016 53.974 52.037 -0.132 0.000 0.628 294 A CB -0.948 17.985 19.000 -0.113 0.000 0.814 294 A HN 1.018 nan 8.150 nan 0.000 0.444 295 A N -0.102 122.557 122.820 -0.268 0.000 1.902 295 A HA 0.175 4.495 4.320 0.000 0.000 0.217 295 A C 2.501 179.769 177.584 -0.528 0.000 1.181 295 A CA 2.024 53.752 52.037 -0.514 0.000 0.623 295 A CB -1.014 17.617 19.000 -0.615 0.000 0.818 295 A HN 1.059 nan 8.150 nan 0.000 0.443 296 A N -0.378 122.293 122.820 -0.248 0.000 1.933 296 A HA -0.152 4.168 4.320 0.000 0.000 0.218 296 A C 2.212 179.757 177.584 -0.064 0.000 1.175 296 A CA 1.434 53.429 52.037 -0.070 0.000 0.628 296 A CB -0.449 18.544 19.000 -0.012 0.000 0.814 296 A HN 0.525 nan 8.150 nan 0.000 0.444 297 R N -0.888 119.557 120.500 -0.091 0.000 2.189 297 R HA -0.056 4.284 4.340 0.000 0.000 0.223 297 R C 1.968 178.234 176.300 -0.057 0.000 1.092 297 R CA 1.417 57.481 56.100 -0.060 0.000 0.989 297 R CB -0.479 29.785 30.300 -0.060 0.000 0.876 297 R HN 0.545 nan 8.270 nan 0.000 0.457 298 T N 0.628 115.124 114.554 -0.096 0.000 2.746 298 T HA -0.101 4.249 4.350 0.000 0.000 0.267 298 T C 1.975 176.663 174.700 -0.020 0.000 1.039 298 T CA 1.252 63.307 62.100 -0.074 0.000 1.142 298 T CB -0.123 68.661 68.868 -0.141 0.000 0.866 298 T HN 0.000 nan 8.240 nan 0.000 0.444 299 V N 2.298 122.213 119.914 0.001 0.000 2.343 299 V HA -0.216 3.904 4.120 0.000 0.000 0.247 299 V C 2.296 178.408 176.094 0.029 0.000 1.051 299 V CA 1.803 64.132 62.300 0.049 0.000 1.036 299 V CB -0.834 31.047 31.823 0.097 0.000 0.654 299 V HN 0.433 nan 8.190 nan 0.000 0.451 300 N N 0.809 119.517 118.700 0.014 0.000 2.069 300 N HA -0.149 4.591 4.740 0.000 0.000 0.191 300 N C 1.869 177.384 175.510 0.008 0.000 1.031 300 N CA 1.725 54.780 53.050 0.009 0.000 0.852 300 N CB -0.632 37.856 38.487 0.001 0.000 1.018 300 N HN 0.483 nan 8.380 nan 0.000 0.423 301 A N 0.413 123.235 122.820 0.004 0.000 1.883 301 A HA -0.113 4.207 4.320 0.000 0.000 0.217 301 A C 2.403 179.995 177.584 0.014 0.000 1.186 301 A CA 1.434 53.475 52.037 0.007 0.000 0.624 301 A CB -0.973 18.029 19.000 0.004 0.000 0.822 301 A HN 0.123 nan 8.150 nan 0.000 0.444 302 V N 0.085 120.011 119.914 0.020 0.000 2.332 302 V HA -0.270 3.850 4.120 0.000 0.000 0.248 302 V C 2.578 178.684 176.094 0.021 0.000 1.055 302 V CA 2.019 64.335 62.300 0.026 0.000 1.038 302 V CB -0.701 31.145 31.823 0.037 0.000 0.651 302 V HN 0.577 nan 8.190 nan 0.000 0.450 303 L N -0.235 121.000 121.223 0.020 0.000 2.083 303 L HA -0.167 4.173 4.340 0.000 0.000 0.209 303 L C 2.686 179.562 176.870 0.011 0.000 1.083 303 L CA 1.541 56.391 54.840 0.016 0.000 0.752 303 L CB -0.738 41.330 42.059 0.016 0.000 0.899 303 L HN 0.377 nan 8.230 nan 0.000 0.433 304 A N -0.045 122.781 122.820 0.010 0.000 1.873 304 A HA -0.139 4.181 4.320 0.000 0.000 0.215 304 A C 2.544 180.132 177.584 0.006 0.000 1.186 304 A CA 1.596 53.637 52.037 0.007 0.000 0.616 304 A CB -0.715 18.288 19.000 0.006 0.000 0.823 304 A HN 0.384 nan 8.150 nan 0.000 0.442 305 A N -0.072 122.753 122.820 0.008 0.000 1.908 305 A HA -0.215 4.105 4.320 0.000 0.000 0.218 305 A C 1.906 179.493 177.584 0.005 0.000 1.181 305 A CA 1.828 53.869 52.037 0.006 0.000 0.627 305 A CB -0.611 18.395 19.000 0.010 0.000 0.818 305 A HN 0.643 nan 8.150 nan 0.000 0.445 306 E N -0.351 119.853 120.200 0.007 0.000 2.077 306 E HA -0.189 4.161 4.350 0.000 0.000 0.193 306 E C 2.052 178.654 176.600 0.003 0.000 0.989 306 E CA 1.447 57.851 56.400 0.006 0.000 0.800 306 E CB -0.134 29.571 29.700 0.009 0.000 0.746 306 E HN 0.593 nan 8.360 nan 0.000 0.452 307 K N 0.208 120.610 120.400 0.004 0.000 2.155 307 K HA -0.053 4.267 4.320 0.000 0.000 0.203 307 K C 2.020 178.620 176.600 0.001 0.000 1.052 307 K CA 0.708 56.996 56.287 0.002 0.000 0.948 307 K CB 0.117 32.619 32.500 0.003 0.000 0.728 307 K HN 0.106 nan 8.250 nan 0.000 0.448 308 L N -0.280 120.943 121.223 0.000 0.000 2.168 308 L HA 0.108 4.448 4.340 0.000 0.000 0.203 308 L C 1.032 177.900 176.870 -0.003 0.000 1.078 308 L CA 0.339 55.178 54.840 -0.001 0.000 0.780 308 L CB -0.551 41.508 42.059 -0.001 0.000 0.939 308 L HN 0.313 nan 8.230 nan 0.000 0.451 309 G N 0.560 109.358 108.800 -0.004 0.000 2.846 309 G HA2 -0.253 3.707 3.960 0.000 0.000 0.660 309 G HA3 -0.253 3.707 3.960 0.000 0.000 0.660 309 G C -0.620 174.275 174.900 -0.009 0.000 1.464 309 G CA -0.796 44.300 45.100 -0.007 0.000 0.891 309 G HN 0.068 nan 8.290 nan 0.000 0.552 310 L N 1.869 123.084 121.223 -0.013 0.000 2.367 310 L HA 0.358 4.698 4.340 0.000 0.000 0.275 310 L C -0.452 176.410 176.870 -0.013 0.000 1.129 310 L CA -1.117 53.714 54.840 -0.015 0.000 0.839 310 L CB 1.172 43.219 42.059 -0.020 0.000 1.133 310 L HN 0.607 nan 8.230 nan 0.000 0.453 311 P HA 0.104 nan 4.420 nan 0.000 0.260 311 P C 0.663 177.957 177.300 -0.011 0.000 1.222 311 P CA 0.221 63.313 63.100 -0.013 0.000 0.843 311 P CB 0.559 32.251 31.700 -0.012 0.000 1.159 312 E N 0.897 121.092 120.200 -0.008 0.000 2.268 312 E HA -0.048 4.302 4.350 0.000 0.000 0.195 312 E C 1.976 178.573 176.600 -0.004 0.000 0.995 312 E CA 0.866 57.263 56.400 -0.005 0.000 0.836 312 E CB -0.324 29.374 29.700 -0.004 0.000 0.763 312 E HN 0.196 nan 8.360 nan 0.000 0.491 313 A N 2.504 125.320 122.820 -0.006 0.000 2.024 313 A HA -0.243 4.077 4.320 0.000 0.000 0.220 313 A C 2.171 179.753 177.584 -0.003 0.000 1.164 313 A CA 1.575 53.609 52.037 -0.004 0.000 0.643 313 A CB -0.684 18.313 19.000 -0.006 0.000 0.806 313 A HN 0.276 nan 8.150 nan 0.000 0.451 314 R N 0.030 120.525 120.500 -0.008 0.000 2.200 314 R HA -0.086 4.254 4.340 0.000 0.000 0.234 314 R C 1.602 177.903 176.300 0.001 0.000 1.127 314 R CA 1.798 57.893 56.100 -0.009 0.000 0.989 314 R CB -0.680 29.611 30.300 -0.015 0.000 0.869 314 R HN 0.518 nan 8.270 nan 0.000 0.459 315 I N 1.923 122.494 120.570 0.002 0.000 2.193 315 I HA -0.093 4.077 4.170 0.000 0.000 0.240 315 I C -0.451 175.671 176.117 0.008 0.000 1.084 315 I CA 0.473 61.776 61.300 0.005 0.000 1.365 315 I CB -1.242 36.759 38.000 0.002 0.000 1.064 315 I HN 0.130 nan 8.210 nan 0.000 0.410 316 P HA -0.152 nan 4.420 nan 0.000 0.216 316 P C 1.967 179.277 177.300 0.017 0.000 1.150 316 P CA 1.589 64.694 63.100 0.009 0.000 0.837 316 P CB -0.073 31.632 31.700 0.008 0.000 0.786 317 L N -0.558 120.679 121.223 0.023 0.000 2.046 317 L HA -0.139 4.201 4.340 0.000 0.000 0.208 317 L C 2.793 179.698 176.870 0.058 0.000 1.077 317 L CA 1.627 56.493 54.840 0.044 0.000 0.747 317 L CB -1.350 40.733 42.059 0.040 0.000 0.896 317 L HN -0.055 nan 8.230 nan 0.000 0.432 318 A N 0.053 122.898 122.820 0.042 0.000 1.902 318 A HA -0.236 4.084 4.320 0.000 0.000 0.217 318 A C 1.913 179.518 177.584 0.035 0.000 1.181 318 A CA 2.018 54.082 52.037 0.045 0.000 0.623 318 A CB -0.561 18.456 19.000 0.028 0.000 0.818 318 A HN 0.341 nan 8.150 nan 0.000 0.443 319 D N -0.257 120.156 120.400 0.021 0.000 2.116 319 D HA -0.153 4.487 4.640 0.000 0.000 0.193 319 D C 2.181 178.484 176.300 0.006 0.000 0.998 319 D CA 2.149 56.155 54.000 0.011 0.000 0.836 319 D CB -0.499 40.304 40.800 0.004 0.000 0.951 319 D HN 0.475 nan 8.370 nan 0.000 0.449 320 V N -1.634 118.285 119.914 0.008 0.000 2.719 320 V HA -0.072 4.048 4.120 0.000 0.000 0.252 320 V C 2.343 178.433 176.094 -0.006 0.000 1.065 320 V CA 0.637 62.932 62.300 -0.008 0.000 1.086 320 V CB -0.686 31.127 31.823 -0.016 0.000 0.700 320 V HN -0.007 nan 8.190 nan 0.000 0.467 321 V N 0.696 120.629 119.914 0.031 0.000 2.287 321 V HA -0.233 3.887 4.120 0.000 0.000 0.248 321 V C 2.697 178.794 176.094 0.004 0.000 1.053 321 V CA 2.427 64.748 62.300 0.036 0.000 1.027 321 V CB -0.496 31.411 31.823 0.140 0.000 0.646 321 V HN 0.491 nan 8.190 nan 0.000 0.447 322 V N 0.062 119.984 119.914 0.013 0.000 2.307 322 V HA -0.251 3.869 4.120 0.000 0.000 0.245 322 V C 2.375 178.461 176.094 -0.013 0.000 1.045 322 V CA 2.212 64.514 62.300 0.004 0.000 1.024 322 V CB -0.734 31.094 31.823 0.009 0.000 0.651 322 V HN 0.586 nan 8.190 nan 0.000 0.449 323 D N 0.393 120.781 120.400 -0.019 0.000 2.106 323 D HA -0.183 4.457 4.640 0.000 0.000 0.191 323 D C 2.054 178.327 176.300 -0.045 0.000 0.997 323 D CA 1.695 55.677 54.000 -0.031 0.000 0.834 323 D CB -0.241 40.537 40.800 -0.036 0.000 0.956 323 D HN 0.371 nan 8.370 nan 0.000 0.448 324 L N -0.310 120.878 121.223 -0.059 0.000 2.046 324 L HA -0.183 4.157 4.340 0.000 0.000 0.208 324 L C 2.905 179.733 176.870 -0.070 0.000 1.077 324 L CA 0.832 55.624 54.840 -0.080 0.000 0.747 324 L CB -0.476 41.518 42.059 -0.109 0.000 0.896 324 L HN 0.218 nan 8.230 nan 0.000 0.432 325 C N -0.048 119.217 119.300 -0.059 0.000 2.413 325 C HA -0.162 4.298 4.460 0.000 0.000 0.276 325 C C 2.383 177.354 174.990 -0.030 0.000 1.248 325 C CA 0.732 59.723 59.018 -0.045 0.000 1.742 325 C CB -0.748 26.977 27.740 -0.026 0.000 2.017 325 C HN 0.433 nan 8.230 nan 0.000 0.481 326 L N -0.178 121.029 121.223 -0.026 0.000 2.667 326 L HA 0.146 4.486 4.340 0.000 0.000 0.232 326 L C 0.762 177.620 176.870 -0.019 0.000 1.138 326 L CA -0.010 54.820 54.840 -0.018 0.000 0.921 326 L CB -0.264 41.788 42.059 -0.011 0.000 1.180 326 L HN 0.103 nan 8.230 nan 0.000 0.487 327 S N 0.237 115.920 115.700 -0.028 0.000 2.610 327 S HA 0.336 4.806 4.470 0.000 0.000 0.273 327 S C -2.222 172.366 174.600 -0.020 0.000 1.274 327 S CA -0.977 57.207 58.200 -0.027 0.000 1.023 327 S CB 1.039 64.213 63.200 -0.044 0.000 0.962 327 S HN -0.082 nan 8.310 nan 0.000 0.523 328 P HA 0.103 nan 4.420 nan 0.000 0.265 328 P C -0.774 176.524 177.300 -0.003 0.000 1.193 328 P CA -0.046 63.055 63.100 0.001 0.000 0.765 328 P CB 0.359 32.069 31.700 0.016 0.000 0.823 329 K N 1.766 122.166 120.400 0.000 0.000 2.156 329 K HA 0.548 4.868 4.320 0.000 0.000 0.271 329 K C -0.109 176.503 176.600 0.020 0.000 0.995 329 K CA -0.304 55.983 56.287 -0.001 0.000 0.890 329 K CB 1.530 34.026 32.500 -0.006 0.000 1.073 329 K HN 0.274 nan 8.250 nan 0.000 0.454 330 S N 1.909 117.627 115.700 0.031 0.000 2.668 330 S HA 0.181 4.651 4.470 0.000 0.000 0.277 330 S C -0.197 174.454 174.600 0.085 0.000 1.170 330 S CA -0.802 57.433 58.200 0.059 0.000 0.994 330 S CB 0.348 63.594 63.200 0.076 0.000 1.051 330 S HN 0.646 nan 8.310 nan 0.000 0.484 331 N N 3.275 122.042 118.700 0.111 0.000 2.251 331 N HA 0.030 4.770 4.740 0.000 0.000 0.217 331 N C 1.266 176.899 175.510 0.204 0.000 1.124 331 N CA 0.440 53.610 53.050 0.200 0.000 0.843 331 N CB -0.005 38.635 38.487 0.256 0.000 1.024 331 N HN 0.514 nan 8.380 nan 0.000 0.501 332 S N 0.416 116.210 115.700 0.158 0.000 2.356 332 S HA -0.085 4.385 4.470 0.000 0.000 0.223 332 S C 2.099 176.840 174.600 0.235 0.000 1.032 332 S CA 0.933 59.230 58.200 0.162 0.000 1.005 332 S CB -0.754 62.544 63.200 0.162 0.000 0.867 332 S HN 0.371 nan 8.310 nan 0.000 0.449 333 A N 0.997 123.956 122.820 0.233 0.000 1.902 333 A HA -0.031 4.289 4.320 0.000 0.000 0.217 333 A C 2.118 179.786 177.584 0.140 0.000 1.181 333 A CA 1.646 53.768 52.037 0.141 0.000 0.623 333 A CB -1.285 17.755 19.000 0.067 0.000 0.818 333 A HN 0.736 nan 8.150 nan 0.000 0.443 334 Y N 0.186 120.513 120.300 0.044 0.000 2.145 334 Y HA -0.202 4.348 4.550 -0.000 0.000 0.286 334 Y C 2.209 178.119 175.900 0.017 0.000 1.145 334 Y CA 2.058 60.171 58.100 0.022 0.000 1.148 334 Y CB -0.345 38.131 38.460 0.026 0.000 0.981 334 Y HN 0.214 nan 8.280 nan 0.000 0.507 335 M N 0.240 119.695 119.600 -0.242 0.000 2.175 335 M HA -0.102 4.378 4.480 0.000 0.000 0.264 335 M C 2.487 178.707 176.300 -0.134 0.000 1.063 335 M CA 1.501 56.622 55.300 -0.298 0.000 1.119 335 M CB -1.624 30.884 32.600 -0.153 0.000 1.377 335 M HN 0.489 nan 8.290 nan 0.000 0.415 336 A N 0.598 123.418 122.820 -0.001 0.000 1.883 336 A HA -0.190 4.130 4.320 0.000 0.000 0.217 336 A C 2.221 179.780 177.584 -0.042 0.000 1.186 336 A CA 1.591 53.675 52.037 0.078 0.000 0.624 336 A CB -0.990 18.135 19.000 0.209 0.000 0.822 336 A HN 0.420 nan 8.150 nan 0.000 0.444 337 L N -0.016 121.166 121.223 -0.069 0.000 2.046 337 L HA -0.153 4.187 4.340 0.000 0.000 0.208 337 L C 1.607 178.365 176.870 -0.187 0.000 1.077 337 L CA 2.502 57.269 54.840 -0.123 0.000 0.747 337 L CB -0.712 41.314 42.059 -0.056 0.000 0.896 337 L HN 0.323 nan 8.230 nan 0.000 0.432 338 D N -0.232 120.048 120.400 -0.199 0.000 2.178 338 D HA -0.137 4.503 4.640 0.000 0.000 0.201 338 D C 2.193 178.374 176.300 -0.198 0.000 0.980 338 D CA 1.386 55.262 54.000 -0.207 0.000 0.842 338 D CB -0.093 40.533 40.800 -0.290 0.000 0.948 338 D HN 0.508 nan 8.370 nan 0.000 0.472 339 A N 0.744 123.443 122.820 -0.202 0.000 1.930 339 A HA 0.003 4.323 4.320 0.000 0.000 0.217 339 A C 2.286 179.595 177.584 -0.458 0.000 1.175 339 A CA 1.941 53.870 52.037 -0.180 0.000 0.627 339 A CB -0.574 18.432 19.000 0.010 0.000 0.815 339 A HN 0.227 nan 8.150 nan 0.000 0.443 340 A N -0.314 122.016 122.820 -0.817 0.000 1.898 340 A HA 0.009 4.329 4.320 0.000 0.000 0.216 340 A C 2.145 179.478 177.584 -0.419 0.000 1.181 340 A CA 1.367 52.776 52.037 -1.047 0.000 0.620 340 A CB -0.554 17.938 19.000 -0.847 0.000 0.819 340 A HN 0.455 nan 8.150 nan 0.000 0.442 341 L N -0.768 120.292 121.223 -0.272 0.000 2.083 341 L HA -0.201 4.139 4.340 0.000 0.000 0.209 341 L C 3.093 179.895 176.870 -0.113 0.000 1.083 341 L CA 0.990 55.740 54.840 -0.151 0.000 0.752 341 L CB -0.467 41.524 42.059 -0.114 0.000 0.899 341 L HN 0.452 nan 8.230 nan 0.000 0.433 342 A N -0.238 122.510 122.820 -0.120 0.000 1.902 342 A HA -0.251 4.069 4.320 0.000 0.000 0.217 342 A C 1.921 179.483 177.584 -0.038 0.000 1.181 342 A CA 2.056 54.053 52.037 -0.068 0.000 0.623 342 A CB -0.556 18.410 19.000 -0.057 0.000 0.818 342 A HN 0.330 nan 8.150 nan 0.000 0.443 343 D N -0.215 120.163 120.400 -0.037 0.000 2.123 343 D HA -0.110 4.530 4.640 0.000 0.000 0.196 343 D C 1.755 178.060 176.300 0.010 0.000 0.992 343 D CA 1.082 55.095 54.000 0.023 0.000 0.833 343 D CB -0.267 40.595 40.800 0.103 0.000 0.954 343 D HN 0.508 nan 8.370 nan 0.000 0.455 344 I N 0.195 120.752 120.570 -0.021 0.000 2.252 344 I HA -0.182 3.988 4.170 0.000 0.000 0.245 344 I C 2.298 178.407 176.117 -0.013 0.000 1.102 344 I CA 0.920 62.211 61.300 -0.014 0.000 1.385 344 I CB 0.048 38.030 38.000 -0.030 0.000 1.064 344 I HN -0.125 nan 8.210 nan 0.000 0.414 345 R N 0.362 120.850 120.500 -0.021 0.000 2.148 345 R HA -0.094 4.246 4.340 0.000 0.000 0.223 345 R C 1.443 177.738 176.300 -0.008 0.000 1.088 345 R CA 0.866 56.956 56.100 -0.016 0.000 0.985 345 R CB -0.075 30.211 30.300 -0.023 0.000 0.880 345 R HN 0.369 nan 8.270 nan 0.000 0.451 346 E N -0.524 119.674 120.200 -0.003 0.000 2.465 346 E HA 0.098 4.448 4.350 0.000 0.000 0.191 346 E C 0.425 177.030 176.600 0.009 0.000 1.053 346 E CA 0.198 56.601 56.400 0.004 0.000 0.869 346 E CB 0.801 30.506 29.700 0.008 0.000 0.977 346 E HN 0.443 nan 8.360 nan 0.000 0.483 347 G N 2.093 110.898 108.800 0.009 0.000 2.198 347 G HA2 -0.363 3.597 3.960 0.000 0.000 0.260 347 G HA3 -0.363 3.597 3.960 0.000 0.000 0.260 347 G C 0.725 175.637 174.900 0.020 0.000 1.025 347 G CA 0.680 45.787 45.100 0.012 0.000 0.769 347 G HN 0.280 nan 8.290 nan 0.000 0.507 348 K N -0.257 120.160 120.400 0.029 0.000 2.393 348 K HA 0.496 4.816 4.320 0.000 0.000 0.193 348 K C 1.542 178.173 176.600 0.051 0.000 1.026 348 K CA 0.534 56.846 56.287 0.041 0.000 1.064 348 K CB 0.473 33.005 32.500 0.053 0.000 0.833 348 K HN 0.583 nan 8.250 nan 0.000 0.521 349 A N 0.915 123.763 122.820 0.046 0.000 2.286 349 A HA 0.634 4.954 4.320 0.000 0.000 0.286 349 A C 0.426 178.033 177.584 0.038 0.000 1.097 349 A CA -0.265 51.804 52.037 0.052 0.000 0.821 349 A CB 0.759 19.787 19.000 0.046 0.000 1.076 349 A HN 0.248 nan 8.150 nan 0.000 0.490 350 G N -0.527 108.298 108.800 0.041 0.000 3.075 350 G HA2 0.544 4.504 3.960 0.000 0.000 0.253 350 G HA3 0.544 4.504 3.960 0.000 0.000 0.253 350 G C -1.161 173.754 174.900 0.025 0.000 1.353 350 G CA -0.494 44.624 45.100 0.030 0.000 1.051 350 G HN 0.598 nan 8.290 nan 0.000 0.553 351 D N -0.588 119.824 120.400 0.019 0.000 2.329 351 D HA 0.344 4.984 4.640 0.000 0.000 0.246 351 D C 0.499 176.804 176.300 0.008 0.000 1.111 351 D CA -0.240 53.767 54.000 0.011 0.000 0.941 351 D CB 1.727 42.532 40.800 0.008 0.000 1.169 351 D HN 0.051 nan 8.370 nan 0.000 0.441 352 V N 3.555 123.467 119.914 -0.003 0.000 2.509 352 V HA 0.036 4.156 4.120 0.000 0.000 0.297 352 V C -1.865 174.209 176.094 -0.034 0.000 1.014 352 V CA -0.819 61.469 62.300 -0.020 0.000 1.127 352 V CB -0.051 31.754 31.823 -0.030 0.000 0.925 352 V HN 0.457 nan 8.190 nan 0.000 0.480 353 P HA 0.051 nan 4.420 nan 0.000 0.266 353 P C 0.699 177.934 177.300 -0.108 0.000 1.195 353 P CA -0.045 63.017 63.100 -0.064 0.000 0.768 353 P CB 0.490 32.125 31.700 -0.109 0.000 0.838 354 D N 1.312 121.719 120.400 0.011 0.000 2.158 354 D HA -0.209 4.431 4.640 0.000 0.000 0.197 354 D C 1.531 177.853 176.300 0.036 0.000 0.995 354 D CA 1.498 55.517 54.000 0.032 0.000 0.846 354 D CB -0.244 40.600 40.800 0.072 0.000 0.941 354 D HN 0.651 nan 8.370 nan 0.000 0.456 355 H N -0.164 118.923 119.070 0.029 0.000 2.547 355 H HA 0.056 4.612 4.556 -0.000 0.000 0.272 355 H C 1.924 177.291 175.328 0.064 0.000 0.989 355 H CA 0.277 56.364 56.048 0.064 0.000 1.214 355 H CB -0.399 29.408 29.762 0.076 0.000 1.389 355 H HN 0.192 nan 8.280 nan 0.000 0.577 356 L N 0.502 121.507 121.223 -0.365 0.000 2.585 356 L HA 0.200 4.540 4.340 0.000 0.000 0.226 356 L C 0.938 177.704 176.870 -0.174 0.000 1.113 356 L CA -0.113 54.565 54.840 -0.270 0.000 0.876 356 L CB 0.116 42.020 42.059 -0.259 0.000 1.072 356 L HN -0.004 nan 8.230 nan 0.000 0.468 357 R N 0.617 121.047 120.500 -0.117 0.000 2.679 357 R HA 0.057 4.397 4.340 0.000 0.000 0.269 357 R C -0.146 176.116 176.300 -0.062 0.000 1.076 357 R CA -0.504 55.557 56.100 -0.064 0.000 1.160 357 R CB 0.453 30.737 30.300 -0.028 0.000 1.054 357 R HN -0.143 nan 8.270 nan 0.000 0.507 358 D N 0.629 121.026 120.400 -0.004 0.000 2.346 358 D HA -0.025 4.615 4.640 0.000 0.000 0.260 358 D C 0.798 177.106 176.300 0.015 0.000 1.252 358 D CA 0.169 54.189 54.000 0.033 0.000 0.895 358 D CB 0.876 41.801 40.800 0.208 0.000 1.097 358 D HN 0.504 nan 8.370 nan 0.000 0.489 359 S N 3.459 119.070 115.700 -0.149 0.000 2.481 359 S HA -0.146 4.324 4.470 0.000 0.000 0.231 359 S C 1.489 175.978 174.600 -0.185 0.000 0.996 359 S CA 0.443 58.542 58.200 -0.168 0.000 0.942 359 S CB -0.276 62.794 63.200 -0.217 0.000 0.768 359 S HN 0.572 nan 8.310 nan 0.000 0.520 360 H N 0.169 119.186 119.070 -0.088 0.000 2.545 360 H HA 0.223 4.779 4.556 0.000 0.000 0.282 360 H C -0.136 174.922 175.328 -0.450 0.000 1.020 360 H CA 0.684 56.566 56.048 -0.276 0.000 1.243 360 H CB -0.190 29.340 29.762 -0.388 0.000 1.377 360 H HN 0.523 nan 8.280 nan 0.000 0.581 370 G N 1.083 109.905 108.800 0.038 0.000 2.184 370 G HA2 -0.281 3.679 3.960 0.000 0.000 0.264 370 G HA3 -0.281 3.679 3.960 0.000 0.000 0.264 370 G C 0.038 175.012 174.900 0.123 0.000 0.975 370 G CA 0.214 45.349 45.100 0.057 0.000 0.642 370 G HN 0.460 nan 8.290 nan 0.000 0.536 371 V N 0.716 120.689 119.914 0.100 0.000 2.485 371 V HA 0.462 4.582 4.120 0.000 0.000 0.287 371 V C 1.803 177.965 176.094 0.115 0.000 1.022 371 V CA 1.478 63.832 62.300 0.090 0.000 1.067 371 V CB 0.543 32.400 31.823 0.056 0.000 0.967 371 V HN 1.956 nan 8.190 nan 0.000 0.479 372 G N 3.973 112.832 108.800 0.098 0.000 2.176 372 G HA2 -0.306 3.654 3.960 0.000 0.000 0.253 372 G HA3 -0.306 3.654 3.960 0.000 0.000 0.253 372 G C -0.004 174.953 174.900 0.095 0.000 0.979 372 G CA 0.143 45.276 45.100 0.056 0.000 0.641 372 G HN 0.967 nan 8.290 nan 0.000 0.530 373 Y N 2.571 122.926 120.300 0.091 0.000 2.544 373 Y HA 0.479 5.029 4.550 -0.000 0.000 0.330 373 Y C 0.596 176.574 175.900 0.130 0.000 1.136 373 Y CA 0.159 58.338 58.100 0.132 0.000 1.417 373 Y CB 0.543 39.086 38.460 0.138 0.000 1.229 373 Y HN 0.367 nan 8.280 nan 0.000 0.532 374 Q N 6.219 125.617 119.800 -0.669 0.000 2.307 374 Q HA 0.132 4.472 4.340 0.000 0.000 0.262 374 Q C -1.643 173.895 176.000 -0.770 0.000 0.961 374 Q CA -0.970 54.544 55.803 -0.481 0.000 0.882 374 Q CB 2.016 30.601 28.738 -0.256 0.000 1.264 374 Q HN 0.749 nan 8.270 nan 0.000 0.446 375 Y N 4.802 124.862 120.300 -0.399 0.000 2.425 375 Y HA 0.219 4.769 4.550 0.000 0.000 0.347 375 Y C -1.978 173.899 175.900 -0.038 0.000 0.976 375 Y CA -2.419 55.547 58.100 -0.223 0.000 1.190 375 Y CB 1.032 39.426 38.460 -0.111 0.000 1.136 375 Y HN 0.525 nan 8.280 nan 0.000 0.517 376 P HA -0.204 nan 4.420 nan 0.000 0.219 376 P C 1.183 178.359 177.300 -0.207 0.000 1.146 376 P CA 1.760 64.683 63.100 -0.295 0.000 0.808 376 P CB 0.172 31.630 31.700 -0.403 0.000 0.779 377 H N -1.692 117.128 119.070 -0.416 0.000 2.489 377 H HA -0.094 4.462 4.556 0.000 0.000 0.293 377 H C 1.645 176.951 175.328 -0.036 0.000 1.066 377 H CA 1.223 57.098 56.048 -0.289 0.000 1.305 377 H CB -0.824 28.639 29.762 -0.499 0.000 1.386 377 H HN 0.486 nan 8.280 nan 0.000 0.551 378 H N -1.221 117.961 119.070 0.187 0.000 2.546 378 H HA 0.023 4.579 4.556 -0.000 0.000 0.277 378 H C 0.119 175.359 175.328 -0.147 0.000 1.004 378 H CA -0.333 55.739 56.048 0.040 0.000 1.231 378 H CB 0.215 29.955 29.762 -0.036 0.000 1.382 378 H HN 0.061 nan 8.280 nan 0.000 0.580 379 F N 0.354 120.341 119.950 0.063 0.000 2.457 379 F HA 0.148 4.675 4.527 0.000 0.000 0.330 379 F C 0.503 176.306 175.800 0.005 0.000 1.069 379 F CA -1.352 56.651 58.000 0.005 0.000 1.009 379 F CB 0.726 39.688 39.000 -0.063 0.000 1.276 379 F HN -0.117 nan 8.300 nan 0.000 0.492 380 D N 0.787 121.300 120.400 0.188 0.000 2.425 380 D HA 0.074 4.714 4.640 0.000 0.000 0.247 380 D C -0.081 176.269 176.300 0.083 0.000 1.147 380 D CA 0.836 54.890 54.000 0.090 0.000 0.879 380 D CB 0.386 41.204 40.800 0.030 0.000 1.179 380 D HN 0.431 nan 8.370 nan 0.000 0.456 381 Q N 2.344 122.191 119.800 0.079 0.000 2.452 381 Q HA -0.321 4.019 4.340 0.000 0.000 0.248 381 Q C 0.442 176.536 176.000 0.156 0.000 0.874 381 Q CA 0.889 56.757 55.803 0.109 0.000 1.208 381 Q CB -2.318 26.470 28.738 0.084 0.000 1.569 381 Q HN 0.953 nan 8.270 nan 0.000 0.579 382 A N -1.575 121.327 122.820 0.136 0.000 2.704 382 A HA -0.112 4.208 4.320 0.000 0.000 0.299 382 A C -0.247 177.396 177.584 0.100 0.000 1.507 382 A CA 1.891 53.975 52.037 0.078 0.000 0.776 382 A CB -2.098 16.918 19.000 0.026 0.000 1.027 382 A HN 0.605 nan 8.150 nan 0.000 0.475 383 W N -0.944 120.315 121.300 -0.069 0.000 2.998 383 W HA 0.579 5.239 4.660 0.000 0.000 0.335 383 W C -1.119 175.244 176.519 -0.260 0.000 1.110 383 W CA -0.373 56.910 57.345 -0.105 0.000 1.230 383 W CB 1.590 31.065 29.460 0.025 0.000 1.405 383 W HN 0.740 nan 8.180 nan 0.000 0.493 384 V N 6.759 125.906 119.914 -1.280 0.000 2.656 384 V HA 0.415 4.535 4.120 0.000 0.000 0.307 384 V C -0.820 174.140 176.094 -1.889 0.000 1.051 384 V CA -0.873 60.474 62.300 -1.588 0.000 0.893 384 V CB 1.786 32.596 31.823 -1.688 0.000 0.999 384 V HN 0.546 nan 8.190 nan 0.000 0.426 385 N N 5.302 123.081 118.700 -1.535 0.000 2.416 385 N HA 0.220 4.960 4.740 0.000 0.000 0.271 385 N C -0.624 174.542 175.510 -0.574 0.000 1.245 385 N CA 0.631 53.168 53.050 -0.856 0.000 0.940 385 N CB 0.135 38.426 38.487 -0.327 0.000 1.175 385 N HN 0.866 nan 8.380 nan 0.000 0.483 386 Q N 1.835 121.333 119.800 -0.503 0.000 2.353 386 Q HA 0.164 4.504 4.340 0.000 0.000 0.275 386 Q C -1.526 174.126 176.000 -0.580 0.000 1.029 386 Q CA -0.731 54.736 55.803 -0.561 0.000 0.848 386 Q CB 1.376 29.693 28.738 -0.701 0.000 1.390 386 Q HN 0.561 nan 8.270 nan 0.000 0.401 387 Q N 2.282 121.845 119.800 -0.395 0.000 2.304 387 Q HA 0.100 4.440 4.340 0.000 0.000 0.260 387 Q C -0.921 174.930 176.000 -0.248 0.000 0.965 387 Q CA 0.485 56.173 55.803 -0.191 0.000 0.898 387 Q CB 0.520 29.243 28.738 -0.025 0.000 1.196 387 Q HN 0.783 nan 8.270 nan 0.000 0.402 388 Y N 2.246 122.622 120.300 0.126 0.000 2.585 388 Y HA 0.208 4.758 4.550 -0.000 0.000 0.272 388 Y C 0.225 176.159 175.900 0.056 0.000 1.119 388 Y CA -0.296 57.854 58.100 0.084 0.000 1.255 388 Y CB 0.632 39.140 38.460 0.079 0.000 1.284 388 Y HN 0.445 nan 8.280 nan 0.000 0.499 389 L N 3.130 124.474 121.223 0.203 0.000 2.456 389 L HA 0.174 4.514 4.340 0.000 0.000 0.272 389 L C -2.145 174.782 176.870 0.094 0.000 1.189 389 L CA -1.785 53.136 54.840 0.135 0.000 0.846 389 L CB 0.254 42.376 42.059 0.106 0.000 1.111 389 L HN -0.125 nan 8.230 nan 0.000 0.475 390 P HA 0.009 nan 4.420 nan 0.000 0.269 390 P C -0.240 177.093 177.300 0.054 0.000 1.217 390 P CA -0.240 62.895 63.100 0.058 0.000 0.783 390 P CB 0.523 32.256 31.700 0.054 0.000 0.898 391 D N 0.858 121.285 120.400 0.046 0.000 2.133 391 D HA -0.174 4.466 4.640 0.000 0.000 0.195 391 D C 1.511 177.831 176.300 0.034 0.000 0.997 391 D CA 1.604 55.627 54.000 0.038 0.000 0.840 391 D CB -0.328 40.492 40.800 0.033 0.000 0.947 391 D HN 0.442 nan 8.370 nan 0.000 0.452 392 K N -0.303 120.119 120.400 0.036 0.000 2.280 392 K HA -0.006 4.314 4.320 0.000 0.000 0.202 392 K C 1.212 177.836 176.600 0.041 0.000 1.047 392 K CA 0.581 56.889 56.287 0.036 0.000 0.942 392 K CB 0.103 32.625 32.500 0.037 0.000 0.739 392 K HN 0.206 nan 8.250 nan 0.000 0.457 393 L N 1.139 122.391 121.223 0.048 0.000 2.910 393 L HA 0.099 4.439 4.340 0.000 0.000 0.252 393 L C 1.684 178.567 176.870 0.021 0.000 1.195 393 L CA -0.313 54.556 54.840 0.048 0.000 1.003 393 L CB 0.278 42.393 42.059 0.093 0.000 1.328 393 L HN 0.016 nan 8.230 nan 0.000 0.540 394 K N 0.123 120.537 120.400 0.024 0.000 2.280 394 K HA -0.123 4.197 4.320 0.000 0.000 0.202 394 K C 0.577 177.178 176.600 0.002 0.000 1.047 394 K CA 1.413 57.713 56.287 0.021 0.000 0.942 394 K CB -0.002 32.513 32.500 0.024 0.000 0.739 394 K HN 0.327 nan 8.250 nan 0.000 0.457 395 N N 1.020 119.713 118.700 -0.011 0.000 2.230 395 N HA 0.101 4.841 4.740 0.000 0.000 0.202 395 N C -0.111 175.360 175.510 -0.064 0.000 1.119 395 N CA 0.294 53.331 53.050 -0.022 0.000 0.851 395 N CB 0.691 39.172 38.487 -0.009 0.000 0.990 395 N HN 0.272 nan 8.380 nan 0.000 0.497 396 A N 0.861 123.608 122.820 -0.122 0.000 2.462 396 A HA 0.159 4.479 4.320 0.000 0.000 0.243 396 A C 0.285 177.652 177.584 -0.361 0.000 1.076 396 A CA 0.144 51.999 52.037 -0.304 0.000 0.773 396 A CB 0.334 19.038 19.000 -0.492 0.000 1.010 396 A HN 0.253 nan 8.150 nan 0.000 0.493 397 Q N 1.820 121.402 119.800 -0.363 0.000 2.414 397 Q HA 0.449 4.789 4.340 0.000 0.000 0.256 397 Q C -1.152 174.762 176.000 -0.144 0.000 0.974 397 Q CA -0.495 55.197 55.803 -0.186 0.000 0.723 397 Q CB 0.612 29.344 28.738 -0.009 0.000 1.281 397 Q HN 0.798 nan 8.270 nan 0.000 0.470 398 Y N 1.693 122.058 120.300 0.107 0.000 2.343 398 Y HA 0.055 4.605 4.550 -0.000 0.000 0.294 398 Y C 0.264 176.211 175.900 0.078 0.000 1.122 398 Y CA 0.064 58.208 58.100 0.074 0.000 1.173 398 Y CB 0.099 38.599 38.460 0.068 0.000 1.077 398 Y HN 0.560 nan 8.280 nan 0.000 0.542 399 Y N 4.336 124.676 120.300 0.066 0.000 2.404 399 Y HA 0.276 4.826 4.550 0.000 0.000 0.344 399 Y C -0.235 175.499 175.900 -0.277 0.000 0.995 399 Y CA -1.561 56.460 58.100 -0.132 0.000 1.201 399 Y CB 0.095 38.408 38.460 -0.245 0.000 1.151 399 Y HN 0.179 nan 8.280 nan 0.000 0.517 400 Q N 8.406 127.804 119.800 -0.670 0.000 2.413 400 Q HA 0.429 4.769 4.340 0.000 0.000 0.258 400 Q C -2.944 172.496 176.000 -0.934 0.000 1.037 400 Q CA -2.302 53.095 55.803 -0.676 0.000 0.764 400 Q CB 1.701 30.291 28.738 -0.247 0.000 1.217 400 Q HN 0.438 nan 8.270 nan 0.000 0.490 401 P HA 0.040 nan 4.420 nan 0.000 0.269 401 P C -0.706 176.422 177.300 -0.286 0.000 1.209 401 P CA 0.077 62.703 63.100 -0.789 0.000 0.776 401 P CB 1.063 32.422 31.700 -0.570 0.000 0.876 402 K N 1.167 121.490 120.400 -0.128 0.000 2.211 402 K HA 0.293 4.613 4.320 0.000 0.000 0.237 402 K C 0.321 176.921 176.600 -0.001 0.000 1.002 402 K CA -0.501 55.760 56.287 -0.042 0.000 0.885 402 K CB 0.807 33.300 32.500 -0.011 0.000 1.136 402 K HN 0.427 nan 8.250 nan 0.000 0.448 403 D N -0.952 119.454 120.400 0.010 0.000 2.599 403 D HA -0.048 4.592 4.640 0.000 0.000 0.249 403 D C 0.758 177.071 176.300 0.022 0.000 1.313 403 D CA -0.129 53.883 54.000 0.020 0.000 0.815 403 D CB -0.103 40.708 40.800 0.018 0.000 1.077 403 D HN 0.559 nan 8.370 nan 0.000 0.492 404 T N -2.915 111.654 114.554 0.024 0.000 3.007 404 T HA 0.226 4.576 4.350 0.000 0.000 0.270 404 T C 1.089 175.806 174.700 0.029 0.000 1.107 404 T CA 0.688 62.801 62.100 0.022 0.000 1.118 404 T CB 0.057 68.937 68.868 0.020 0.000 0.889 404 T HN 0.249 nan 8.240 nan 0.000 0.506 405 G N -0.583 108.243 108.800 0.044 0.000 2.660 405 G HA2 0.494 4.454 3.960 0.000 0.000 0.294 405 G HA3 0.494 4.454 3.960 0.000 0.000 0.294 405 G C 0.120 175.062 174.900 0.070 0.000 1.369 405 G CA -0.915 44.218 45.100 0.055 0.000 0.912 405 G HN 0.002 nan 8.290 nan 0.000 0.479 406 K N -0.257 120.186 120.400 0.071 0.000 2.152 406 K HA -0.167 4.153 4.320 0.000 0.000 0.206 406 K C 1.672 178.323 176.600 0.084 0.000 1.048 406 K CA 1.423 57.749 56.287 0.066 0.000 0.933 406 K CB -0.131 32.406 32.500 0.062 0.000 0.721 406 K HN 0.558 nan 8.250 nan 0.000 0.447 407 Y N 1.476 121.785 120.300 0.014 0.000 2.184 407 Y HA -0.184 4.366 4.550 -0.000 0.000 0.290 407 Y C 2.275 178.189 175.900 0.023 0.000 1.129 407 Y CA 1.628 59.737 58.100 0.016 0.000 1.144 407 Y CB 0.113 38.581 38.460 0.014 0.000 0.995 407 Y HN 0.064 nan 8.280 nan 0.000 0.513 408 E N -0.487 119.809 120.200 0.160 0.000 2.274 408 E HA -0.202 4.148 4.350 0.000 0.000 0.194 408 E C 2.001 178.615 176.600 0.024 0.000 0.996 408 E CA 0.597 57.053 56.400 0.095 0.000 0.840 408 E CB 0.025 29.811 29.700 0.144 0.000 0.772 408 E HN 0.626 nan 8.360 nan 0.000 0.491 409 Q N -0.140 119.670 119.800 0.017 0.000 2.061 409 Q HA -0.198 4.142 4.340 0.000 0.000 0.204 409 Q C 2.141 178.125 176.000 -0.028 0.000 0.984 409 Q CA 1.708 57.513 55.803 0.004 0.000 0.846 409 Q CB -0.136 28.607 28.738 0.009 0.000 0.902 409 Q HN 0.307 nan 8.270 nan 0.000 0.421 410 A N 0.415 123.185 122.820 -0.083 0.000 1.929 410 A HA -0.093 4.227 4.320 0.000 0.000 0.216 410 A C 2.019 179.519 177.584 -0.141 0.000 1.176 410 A CA 0.783 52.746 52.037 -0.124 0.000 0.628 410 A CB -0.477 18.413 19.000 -0.183 0.000 0.816 410 A HN 0.265 nan 8.150 nan 0.000 0.444 411 L N -0.739 120.382 121.223 -0.170 0.000 2.056 411 L HA -0.116 4.224 4.340 0.000 0.000 0.207 411 L C 2.843 179.702 176.870 -0.019 0.000 1.078 411 L CA 1.200 55.975 54.840 -0.109 0.000 0.749 411 L CB -0.958 41.055 42.059 -0.077 0.000 0.901 411 L HN 0.486 nan 8.230 nan 0.000 0.433 412 G N -0.746 108.050 108.800 -0.006 0.000 2.442 412 G HA2 -0.272 3.688 3.960 0.000 0.000 0.219 412 G HA3 -0.272 3.688 3.960 0.000 0.000 0.219 412 G C 1.513 176.417 174.900 0.006 0.000 1.141 412 G CA 0.455 45.538 45.100 -0.028 0.000 0.763 412 G HN 0.378 nan 8.290 nan 0.000 0.554 413 Q N -0.764 119.047 119.800 0.017 0.000 2.079 413 Q HA -0.105 4.235 4.340 0.000 0.000 0.200 413 Q C 2.584 178.538 176.000 -0.076 0.000 0.974 413 Q CA 1.522 57.334 55.803 0.016 0.000 0.840 413 Q CB -0.152 28.573 28.738 -0.021 0.000 0.898 413 Q HN 0.496 nan 8.270 nan 0.000 0.430 414 Q N -0.306 119.426 119.800 -0.114 0.000 2.119 414 Q HA -0.208 4.132 4.340 0.000 0.000 0.201 414 Q C 1.603 177.465 176.000 -0.231 0.000 0.972 414 Q CA 1.426 57.108 55.803 -0.201 0.000 0.847 414 Q CB -0.356 28.296 28.738 -0.143 0.000 0.903 414 Q HN 0.503 nan 8.270 nan 0.000 0.433 415 Y N -0.525 119.616 120.300 -0.265 0.000 2.128 415 Y HA -0.281 4.269 4.550 -0.000 0.000 0.284 415 Y C 1.516 177.199 175.900 -0.360 0.000 1.154 415 Y CA 2.078 59.994 58.100 -0.307 0.000 1.149 415 Y CB -0.379 37.880 38.460 -0.336 0.000 0.976 415 Y HN 0.255 nan 8.280 nan 0.000 0.505 416 Y N -0.573 119.649 120.300 -0.130 0.000 2.314 416 Y HA -0.140 4.410 4.550 0.000 0.000 0.293 416 Y C 2.786 178.456 175.900 -0.384 0.000 1.129 416 Y CA 1.043 59.003 58.100 -0.233 0.000 1.201 416 Y CB -0.285 38.117 38.460 -0.098 0.000 0.999 416 Y HN -0.002 nan 8.280 nan 0.000 0.541 417 R N 0.989 121.277 120.500 -0.352 0.000 2.083 417 R HA -0.206 4.134 4.340 0.000 0.000 0.237 417 R C 1.976 177.556 176.300 -1.200 0.000 1.137 417 R CA 2.003 57.656 56.100 -0.745 0.000 0.951 417 R CB -0.546 29.267 30.300 -0.812 0.000 0.851 417 R HN 0.339 nan 8.270 nan 0.000 0.434 418 I N 1.064 121.008 120.570 -1.043 0.000 2.208 418 I HA -0.296 3.874 4.170 0.000 0.000 0.245 418 I C 2.316 178.163 176.117 -0.449 0.000 1.097 418 I CA 1.496 62.274 61.300 -0.870 0.000 1.363 418 I CB -0.170 37.485 38.000 -0.575 0.000 1.051 418 I HN 0.182 nan 8.210 nan 0.000 0.413 419 K N 0.433 120.602 120.400 -0.386 0.000 2.148 419 K HA -0.182 4.138 4.320 0.000 0.000 0.204 419 K C 1.955 178.485 176.600 -0.117 0.000 1.050 419 K CA 1.322 57.486 56.287 -0.205 0.000 0.942 419 K CB -0.147 32.240 32.500 -0.188 0.000 0.724 419 K HN 0.436 nan 8.250 nan 0.000 0.446 420 E N -0.321 119.766 120.200 -0.188 0.000 2.106 420 E HA -0.157 4.193 4.350 0.000 0.000 0.192 420 E C 1.786 178.406 176.600 0.034 0.000 0.984 420 E CA 0.752 57.089 56.400 -0.104 0.000 0.806 420 E CB -0.005 29.597 29.700 -0.162 0.000 0.750 420 E HN 0.350 nan 8.360 nan 0.000 0.458 421 W N 1.480 122.688 121.300 -0.154 0.000 2.363 421 W HA -0.080 4.580 4.660 0.000 0.000 0.296 421 W C 1.619 178.168 176.519 0.050 0.000 1.212 421 W CA 0.741 58.005 57.345 -0.134 0.000 1.260 421 W CB -0.386 28.777 29.460 -0.494 0.000 1.131 421 W HN 0.017 nan 8.180 nan 0.000 0.530 422 K N -0.021 120.552 120.400 0.289 0.000 2.525 422 K HA -0.014 4.306 4.320 0.000 0.000 0.192 422 K C 0.483 177.173 176.600 0.151 0.000 1.029 422 K CA 0.475 56.924 56.287 0.271 0.000 1.029 422 K CB 0.092 32.736 32.500 0.240 0.000 0.814 422 K HN 0.193 nan 8.250 nan 0.000 0.503 423 E N 0.000 120.271 120.200 0.119 0.000 2.725 423 E HA 0.000 4.350 4.350 0.000 0.000 0.291 423 E CA 0.000 56.444 56.400 0.074 0.000 0.976 423 E CB 0.000 29.727 29.700 0.044 0.000 0.812 423 E HN 0.000 nan 8.360 nan 0.000 0.440