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_K 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 0.000 176.228 176.300 -0.120 0.000 2.045 238 D CA 0.000 53.962 54.000 -0.063 0.000 0.868 238 D CB 0.000 40.778 40.800 -0.037 0.000 0.688 239 A N 0.740 123.416 122.820 -0.241 0.000 2.407 239 A HA 0.183 4.503 4.320 0.000 0.000 0.248 239 A C 1.108 178.482 177.584 -0.351 0.000 1.082 239 A CA 0.320 52.113 52.037 -0.407 0.000 0.785 239 A CB 0.269 18.706 19.000 -0.938 0.000 1.020 239 A HN 0.792 nan 8.150 nan 0.000 0.489 240 H N 1.131 120.018 119.070 -0.305 0.000 2.352 240 H HA -0.251 4.305 4.556 0.000 0.000 0.299 240 H C 1.482 176.746 175.328 -0.106 0.000 1.097 240 H CA 3.249 59.206 56.048 -0.151 0.000 1.311 240 H CB -0.301 29.425 29.762 -0.060 0.000 1.377 240 H HN 0.910 nan 8.280 nan 0.000 0.504 241 Y N -1.285 119.040 120.300 0.043 0.000 2.352 241 Y HA -0.024 4.526 4.550 0.000 0.000 0.292 241 Y C 1.725 177.588 175.900 -0.061 0.000 1.136 241 Y CA 0.826 58.919 58.100 -0.010 0.000 1.227 241 Y CB -0.586 37.898 38.460 0.039 0.000 0.991 241 Y HN 0.129 nan 8.280 nan 0.000 0.545 242 D N 0.690 121.027 120.400 -0.106 0.000 2.149 242 D HA -0.105 4.535 4.640 0.000 0.000 0.201 242 D C 2.333 178.556 176.300 -0.129 0.000 0.972 242 D CA 1.453 55.419 54.000 -0.057 0.000 0.835 242 D CB -0.116 40.623 40.800 -0.101 0.000 0.966 242 D HN 0.375 nan 8.370 nan 0.000 0.476 243 V N 1.490 121.298 119.914 -0.177 0.000 2.358 243 V HA -0.182 3.938 4.120 0.000 0.000 0.246 243 V C 2.491 178.470 176.094 -0.192 0.000 1.047 243 V CA 0.781 62.969 62.300 -0.186 0.000 1.035 243 V CB -0.173 31.557 31.823 -0.155 0.000 0.658 243 V HN 0.158 nan 8.190 nan 0.000 0.452 244 I N 0.398 120.841 120.570 -0.211 0.000 2.151 244 I HA -0.246 3.924 4.170 0.000 0.000 0.243 244 I C 2.730 178.842 176.117 -0.008 0.000 1.080 244 I CA 2.105 63.351 61.300 -0.089 0.000 1.339 244 I CB -1.254 36.674 38.000 -0.120 0.000 1.039 244 I HN 0.395 nan 8.210 nan 0.000 0.409 245 S N 0.421 116.093 115.700 -0.046 0.000 2.348 245 S HA -0.151 4.320 4.470 0.000 0.000 0.221 245 S C 2.228 176.753 174.600 -0.126 0.000 1.033 245 S CA 1.606 59.775 58.200 -0.052 0.000 1.010 245 S CB -0.181 63.008 63.200 -0.018 0.000 0.891 245 S HN 0.488 nan 8.310 nan 0.000 0.442 246 A N 0.577 123.241 122.820 -0.261 0.000 1.933 246 A HA -0.003 4.317 4.320 0.000 0.000 0.218 246 A C 1.968 179.296 177.584 -0.428 0.000 1.175 246 A CA 1.595 53.318 52.037 -0.524 0.000 0.628 246 A CB -1.042 17.285 19.000 -1.122 0.000 0.814 246 A HN 0.645 nan 8.150 nan 0.000 0.444 247 F N 0.742 120.445 119.950 -0.411 0.000 2.095 247 F HA -0.220 4.307 4.527 0.000 0.000 0.298 247 F C 2.446 178.205 175.800 -0.068 0.000 1.104 247 F CA 2.171 60.105 58.000 -0.111 0.000 1.232 247 F CB -0.742 38.222 39.000 -0.061 0.000 0.987 247 F HN 0.434 nan 8.300 nan 0.000 0.475 248 Q N 0.368 120.065 119.800 -0.171 0.000 2.050 248 Q HA -0.220 4.120 4.340 0.000 0.000 0.202 248 Q C 2.184 178.069 176.000 -0.191 0.000 0.980 248 Q CA 2.110 57.765 55.803 -0.248 0.000 0.840 248 Q CB -0.185 28.470 28.738 -0.139 0.000 0.898 248 Q HN 0.410 nan 8.270 nan 0.000 0.424 249 K N -0.113 120.211 120.400 -0.127 0.000 2.097 249 K HA -0.084 4.236 4.320 0.000 0.000 0.206 249 K C 2.304 178.868 176.600 -0.059 0.000 1.049 249 K CA 1.411 57.647 56.287 -0.085 0.000 0.933 249 K CB -0.028 32.431 32.500 -0.069 0.000 0.717 249 K HN 0.109 nan 8.250 nan 0.000 0.442 250 S N 1.310 116.988 115.700 -0.038 0.000 2.348 250 S HA -0.121 4.349 4.470 0.000 0.000 0.221 250 S C 1.985 176.569 174.600 -0.027 0.000 1.033 250 S CA 1.187 59.409 58.200 0.037 0.000 1.010 250 S CB -0.263 63.054 63.200 0.195 0.000 0.891 250 S HN 0.203 nan 8.310 nan 0.000 0.442 251 I N 1.215 121.709 120.570 -0.127 0.000 2.142 251 I HA -0.202 3.968 4.170 0.000 0.000 0.240 251 I C 2.768 178.815 176.117 -0.117 0.000 1.078 251 I CA 1.293 62.496 61.300 -0.161 0.000 1.343 251 I CB -0.438 37.373 38.000 -0.314 0.000 1.046 251 I HN 0.236 nan 8.210 nan 0.000 0.405 252 R N 1.367 121.792 120.500 -0.124 0.000 2.117 252 R HA -0.170 4.170 4.340 0.000 0.000 0.243 252 R C 2.031 178.300 176.300 -0.052 0.000 1.143 252 R CA 1.818 57.865 56.100 -0.088 0.000 0.968 252 R CB -0.480 29.767 30.300 -0.088 0.000 0.863 252 R HN 0.436 nan 8.270 nan 0.000 0.444 253 G N -1.152 107.624 108.800 -0.040 0.000 3.026 253 G HA2 -0.024 3.936 3.960 0.000 0.000 0.208 253 G HA3 -0.024 3.936 3.960 0.000 0.000 0.208 253 G C 0.204 175.099 174.900 -0.009 0.000 1.169 253 G CA 0.439 45.529 45.100 -0.016 0.000 0.788 253 G HN 0.320 nan 8.290 nan 0.000 0.533 254 S N -0.351 115.338 115.700 -0.019 0.000 3.561 254 S HA -0.172 4.298 4.470 0.000 0.000 0.318 254 S C -0.012 174.589 174.600 0.002 0.000 1.181 254 S CA 0.838 59.030 58.200 -0.013 0.000 0.916 254 S CB -1.087 62.106 63.200 -0.011 0.000 0.966 254 S HN 0.584 nan 8.310 nan 0.000 0.550 255 D N 1.171 121.580 120.400 0.015 0.000 2.485 255 D HA 0.441 5.081 4.640 0.000 0.000 0.221 255 D C 1.196 177.525 176.300 0.048 0.000 1.112 255 D CA -0.274 53.747 54.000 0.035 0.000 0.911 255 D CB 0.943 41.777 40.800 0.058 0.000 1.019 255 D HN 0.097 nan 8.370 nan 0.000 0.516 256 V N 3.355 123.289 119.914 0.033 0.000 2.252 256 V HA -0.255 3.865 4.120 0.000 0.000 0.249 256 V C 1.863 177.991 176.094 0.056 0.000 1.056 256 V CA 1.632 63.956 62.300 0.040 0.000 1.022 256 V CB -0.216 31.622 31.823 0.024 0.000 0.641 256 V HN 0.507 nan 8.190 nan 0.000 0.445 257 D N 0.266 120.690 120.400 0.040 0.000 2.117 257 D HA -0.108 4.532 4.640 0.000 0.000 0.197 257 D C 2.230 178.556 176.300 0.043 0.000 0.987 257 D CA 1.662 55.680 54.000 0.030 0.000 0.829 257 D CB -0.209 40.593 40.800 0.004 0.000 0.961 257 D HN 0.474 nan 8.370 nan 0.000 0.460 258 A N 1.424 124.283 122.820 0.064 0.000 1.873 258 A HA -0.009 4.311 4.320 0.000 0.000 0.215 258 A C 2.383 180.104 177.584 0.229 0.000 1.186 258 A CA 2.108 54.206 52.037 0.102 0.000 0.616 258 A CB -0.760 18.358 19.000 0.197 0.000 0.823 258 A HN 0.225 nan 8.150 nan 0.000 0.442 259 A N -0.246 122.732 122.820 0.263 0.000 1.908 259 A HA -0.111 4.209 4.320 0.000 0.000 0.218 259 A C 2.175 179.974 177.584 0.358 0.000 1.181 259 A CA 1.659 53.912 52.037 0.360 0.000 0.627 259 A CB -0.666 18.441 19.000 0.178 0.000 0.818 259 A HN 0.480 nan 8.150 nan 0.000 0.445 260 L N -1.593 119.745 121.223 0.190 0.000 2.141 260 L HA -0.173 4.168 4.340 0.000 0.000 0.209 260 L C 2.595 179.489 176.870 0.040 0.000 1.094 260 L CA 1.584 56.493 54.840 0.116 0.000 0.763 260 L CB -0.597 41.505 42.059 0.072 0.000 0.908 260 L HN 0.716 nan 8.230 nan 0.000 0.437 261 H N -0.621 118.401 119.070 -0.080 0.000 2.321 261 H HA -0.217 4.339 4.556 0.000 0.000 0.300 261 H C 2.021 177.205 175.328 -0.240 0.000 1.087 261 H CA 1.972 57.890 56.048 -0.216 0.000 1.319 261 H CB -0.204 29.336 29.762 -0.371 0.000 1.379 261 H HN 0.221 nan 8.280 nan 0.000 0.501 262 Y N -0.427 119.747 120.300 -0.210 0.000 2.293 262 Y HA -0.083 4.467 4.550 0.000 0.000 0.291 262 Y C 2.467 178.108 175.900 -0.433 0.000 1.137 262 Y CA 0.915 58.845 58.100 -0.284 0.000 1.202 262 Y CB -0.649 37.837 38.460 0.042 0.000 0.990 262 Y HN 0.284 nan 8.280 nan 0.000 0.537 263 L N 0.432 121.479 121.223 -0.294 0.000 2.012 263 L HA -0.170 4.171 4.340 0.000 0.000 0.210 263 L C 2.367 179.061 176.870 -0.293 0.000 1.073 263 L CA 2.052 56.599 54.840 -0.487 0.000 0.748 263 L CB -1.115 40.825 42.059 -0.198 0.000 0.891 263 L HN 0.132 nan 8.230 nan 0.000 0.431 264 A N -0.563 122.128 122.820 -0.215 0.000 1.933 264 A HA -0.219 4.101 4.320 0.000 0.000 0.218 264 A C 2.442 179.914 177.584 -0.188 0.000 1.175 264 A CA 1.772 53.707 52.037 -0.170 0.000 0.628 264 A CB -0.567 18.358 19.000 -0.125 0.000 0.814 264 A HN 0.515 nan 8.150 nan 0.000 0.444 265 R N -0.775 119.564 120.500 -0.269 0.000 2.096 265 R HA -0.021 4.319 4.340 0.000 0.000 0.235 265 R C 2.014 178.228 176.300 -0.143 0.000 1.127 265 R CA 1.366 57.346 56.100 -0.200 0.000 0.968 265 R CB -0.432 29.734 30.300 -0.224 0.000 0.861 265 R HN 0.530 nan 8.270 nan 0.000 0.440 266 L N -0.087 121.020 121.223 -0.193 0.000 2.072 266 L HA -0.129 4.211 4.340 0.000 0.000 0.205 266 L C 2.379 179.187 176.870 -0.103 0.000 1.079 266 L CA 0.747 55.493 54.840 -0.156 0.000 0.752 266 L CB -0.364 41.521 42.059 -0.290 0.000 0.906 266 L HN 0.002 nan 8.230 nan 0.000 0.436 267 V N -0.305 119.533 119.914 -0.126 0.000 2.287 267 V HA -0.261 3.860 4.120 0.000 0.000 0.248 267 V C 2.566 178.626 176.094 -0.057 0.000 1.053 267 V CA 1.665 63.915 62.300 -0.083 0.000 1.027 267 V CB -0.434 31.340 31.823 -0.083 0.000 0.646 267 V HN 0.426 nan 8.190 nan 0.000 0.447 268 E N 0.124 120.287 120.200 -0.062 0.000 2.110 268 E HA -0.184 4.166 4.350 0.000 0.000 0.193 268 E C 2.302 178.883 176.600 -0.031 0.000 0.988 268 E CA 1.469 57.843 56.400 -0.044 0.000 0.804 268 E CB -0.402 29.270 29.700 -0.047 0.000 0.745 268 E HN 0.593 nan 8.360 nan 0.000 0.458 269 A N -0.056 122.748 122.820 -0.026 0.000 2.015 269 A HA 0.076 4.396 4.320 0.000 0.000 0.219 269 A C 1.857 179.433 177.584 -0.014 0.000 1.163 269 A CA 1.603 53.636 52.037 -0.007 0.000 0.646 269 A CB -0.348 18.672 19.000 0.034 0.000 0.806 269 A HN 0.329 nan 8.150 nan 0.000 0.448 270 G N -0.999 107.790 108.800 -0.018 0.000 2.136 270 G HA2 -0.221 3.740 3.960 0.000 0.000 0.242 270 G HA3 -0.221 3.740 3.960 0.000 0.000 0.242 270 G C -0.071 174.816 174.900 -0.020 0.000 0.989 270 G CA 0.392 45.479 45.100 -0.021 0.000 0.682 270 G HN 0.558 nan 8.290 nan 0.000 0.522 271 D N 0.496 120.887 120.400 -0.014 0.000 2.518 271 D HA 0.384 5.025 4.640 0.000 0.000 0.230 271 D C 1.633 177.936 176.300 0.005 0.000 1.138 271 D CA -0.632 53.358 54.000 -0.017 0.000 0.964 271 D CB 0.537 41.305 40.800 -0.054 0.000 1.011 271 D HN 0.116 nan 8.370 nan 0.000 0.517 272 L N 3.964 125.186 121.223 -0.002 0.000 2.083 272 L HA -0.062 4.279 4.340 0.000 0.000 0.209 272 L C 2.050 178.930 176.870 0.017 0.000 1.083 272 L CA 2.090 56.931 54.840 0.002 0.000 0.752 272 L CB -0.451 41.608 42.059 -0.001 0.000 0.899 272 L HN 0.353 nan 8.230 nan 0.000 0.433 273 A N -1.729 121.100 122.820 0.016 0.000 1.969 273 A HA -0.196 4.124 4.320 0.000 0.000 0.218 273 A C 2.523 180.132 177.584 0.042 0.000 1.169 273 A CA 1.763 53.815 52.037 0.024 0.000 0.635 273 A CB -0.963 18.046 19.000 0.015 0.000 0.810 273 A HN 0.541 nan 8.150 nan 0.000 0.445 274 S N -0.319 115.411 115.700 0.051 0.000 2.371 274 S HA -0.085 4.385 4.470 0.000 0.000 0.224 274 S C 1.908 176.572 174.600 0.106 0.000 1.029 274 S CA 1.197 59.453 58.200 0.094 0.000 0.978 274 S CB -0.547 62.735 63.200 0.137 0.000 0.833 274 S HN 0.488 nan 8.310 nan 0.000 0.466 275 I N 1.133 121.747 120.570 0.074 0.000 2.163 275 I HA -0.232 3.938 4.170 0.000 0.000 0.243 275 I C 2.580 178.757 176.117 0.100 0.000 1.085 275 I CA 1.058 62.388 61.300 0.049 0.000 1.347 275 I CB -0.709 37.275 38.000 -0.027 0.000 1.044 275 I HN 0.408 nan 8.210 nan 0.000 0.408 276 C N 0.607 119.951 119.300 0.074 0.000 2.429 276 C HA -0.129 4.331 4.460 0.000 0.000 0.277 276 C C 2.968 178.009 174.990 0.086 0.000 1.262 276 C CA 0.785 59.848 59.018 0.075 0.000 1.733 276 C CB -1.204 26.567 27.740 0.052 0.000 2.010 276 C HN 0.413 nan 8.230 nan 0.000 0.483 277 R N 0.250 120.799 120.500 0.082 0.000 2.073 277 R HA -0.110 4.230 4.340 0.000 0.000 0.234 277 R C 2.416 178.770 176.300 0.091 0.000 1.134 277 R CA 1.407 57.554 56.100 0.078 0.000 0.952 277 R CB -0.326 30.015 30.300 0.069 0.000 0.850 277 R HN 0.399 nan 8.270 nan 0.000 0.433 278 R N 0.749 121.319 120.500 0.116 0.000 2.083 278 R HA -0.076 4.264 4.340 0.000 0.000 0.237 278 R C 2.243 178.611 176.300 0.114 0.000 1.137 278 R CA 1.194 57.373 56.100 0.132 0.000 0.951 278 R CB -0.646 29.776 30.300 0.205 0.000 0.851 278 R HN 0.192 nan 8.270 nan 0.000 0.434 279 L N -0.327 120.992 121.223 0.161 0.000 2.046 279 L HA -0.220 4.120 4.340 0.000 0.000 0.208 279 L C 2.256 179.142 176.870 0.026 0.000 1.077 279 L CA 1.438 56.334 54.840 0.094 0.000 0.747 279 L CB -0.201 41.945 42.059 0.145 0.000 0.896 279 L HN 0.323 nan 8.230 nan 0.000 0.432 280 M N -1.593 118.050 119.600 0.072 0.000 2.117 280 M HA -0.201 4.279 4.480 0.000 0.000 0.262 280 M C 2.219 178.625 176.300 0.178 0.000 1.065 280 M CA 1.312 56.688 55.300 0.127 0.000 1.114 280 M CB -0.330 32.377 32.600 0.178 0.000 1.361 280 M HN 0.094 nan 8.290 nan 0.000 0.408 281 V N 0.860 120.833 119.914 0.098 0.000 2.295 281 V HA -0.273 3.847 4.120 0.000 0.000 0.246 281 V C 2.196 178.276 176.094 -0.023 0.000 1.049 281 V CA 1.855 64.184 62.300 0.049 0.000 1.024 281 V CB -0.531 31.297 31.823 0.008 0.000 0.648 281 V HN 0.402 nan 8.190 nan 0.000 0.447 282 I N 0.649 121.177 120.570 -0.071 0.000 2.142 282 I HA -0.183 3.987 4.170 0.000 0.000 0.240 282 I C 2.613 178.642 176.117 -0.146 0.000 1.078 282 I CA 1.891 63.102 61.300 -0.148 0.000 1.343 282 I CB -0.975 36.889 38.000 -0.227 0.000 1.046 282 I HN 0.391 nan 8.210 nan 0.000 0.405 283 G N -0.308 108.401 108.800 -0.152 0.000 2.418 283 G HA2 -0.252 3.708 3.960 0.000 0.000 0.217 283 G HA3 -0.252 3.708 3.960 0.000 0.000 0.217 283 G C 1.472 176.225 174.900 -0.245 0.000 1.158 283 G CA 0.697 45.661 45.100 -0.228 0.000 0.771 283 G HN 0.290 nan 8.290 nan 0.000 0.545 284 Y N 0.294 120.544 120.300 -0.084 0.000 2.263 284 Y HA 0.090 4.640 4.550 0.000 0.000 0.292 284 Y C 2.674 178.513 175.900 -0.102 0.000 1.130 284 Y CA 1.161 59.217 58.100 -0.073 0.000 1.179 284 Y CB -0.064 38.365 38.460 -0.053 0.000 0.998 284 Y HN 0.287 nan 8.280 nan 0.000 0.532 285 E N -0.070 120.101 120.200 -0.048 0.000 2.046 285 E HA -0.164 4.186 4.350 0.000 0.000 0.190 285 E C 1.024 177.506 176.600 -0.197 0.000 0.982 285 E CA 1.436 57.672 56.400 -0.273 0.000 0.800 285 E CB 0.107 29.504 29.700 -0.505 0.000 0.756 285 E HN 0.423 nan 8.360 nan 0.000 0.449 286 D N -0.671 119.639 120.400 -0.150 0.000 2.380 286 D HA 0.038 4.678 4.640 0.000 0.000 0.212 286 D C 1.700 177.958 176.300 -0.069 0.000 1.021 286 D CA 0.282 54.217 54.000 -0.109 0.000 0.884 286 D CB 0.492 41.215 40.800 -0.127 0.000 1.001 286 D HN 0.178 nan 8.370 nan 0.000 0.506 287 I N 0.485 121.006 120.570 -0.082 0.000 2.726 287 I HA 0.138 4.308 4.170 0.000 0.000 0.243 287 I C 1.988 178.078 176.117 -0.044 0.000 1.082 287 I CA 0.985 62.241 61.300 -0.073 0.000 1.447 287 I CB -0.630 37.304 38.000 -0.111 0.000 1.250 287 I HN 0.084 nan 8.210 nan 0.000 0.453 288 G N 1.177 109.946 108.800 -0.053 0.000 2.665 288 G HA2 -0.363 3.597 3.960 0.000 0.000 0.326 288 G HA3 -0.363 3.597 3.960 0.000 0.000 0.326 288 G C 1.075 175.978 174.900 0.006 0.000 1.231 288 G CA 0.817 45.927 45.100 0.016 0.000 0.992 288 G HN 0.334 nan 8.290 nan 0.000 0.549 289 L N 2.408 123.664 121.223 0.055 0.000 2.478 289 L HA 0.191 4.531 4.340 0.000 0.000 0.223 289 L C 3.139 180.057 176.870 0.080 0.000 1.140 289 L CA 1.009 55.897 54.840 0.081 0.000 0.842 289 L CB -0.665 41.484 42.059 0.150 0.000 0.953 289 L HN 0.653 nan 8.230 nan 0.000 0.452 290 G N 0.028 108.854 108.800 0.043 0.000 2.462 290 G HA2 -0.255 3.705 3.960 0.000 0.000 0.220 290 G HA3 -0.255 3.705 3.960 0.000 0.000 0.220 290 G C 0.698 175.599 174.900 0.002 0.000 1.121 290 G CA 0.639 45.758 45.100 0.030 0.000 0.758 290 G HN 0.364 nan 8.290 nan 0.000 0.559 291 N N -1.076 117.592 118.700 -0.053 0.000 2.976 291 N HA 0.202 4.943 4.740 0.000 0.000 0.220 291 N C -2.369 173.035 175.510 -0.177 0.000 1.428 291 N CA -1.080 51.906 53.050 -0.106 0.000 0.748 291 N CB 1.390 39.828 38.487 -0.083 0.000 1.484 291 N HN -0.196 nan 8.380 nan 0.000 0.578 292 P HA -0.063 nan 4.420 nan 0.000 0.216 292 P C 1.138 178.304 177.300 -0.223 0.000 1.150 292 P CA 1.284 64.222 63.100 -0.269 0.000 0.837 292 P CB 0.366 31.793 31.700 -0.456 0.000 0.786 293 A N -0.027 122.658 122.820 -0.225 0.000 1.933 293 A HA -0.100 4.220 4.320 0.000 0.000 0.218 293 A C 2.319 179.824 177.584 -0.132 0.000 1.175 293 A CA 2.096 54.044 52.037 -0.147 0.000 0.628 293 A CB -1.536 17.395 19.000 -0.116 0.000 0.814 293 A HN 0.212 nan 8.150 nan 0.000 0.444 294 A N -0.395 122.340 122.820 -0.143 0.000 1.968 294 A HA 0.289 4.610 4.320 0.000 0.000 0.217 294 A C 2.444 179.906 177.584 -0.204 0.000 1.169 294 A CA 1.675 53.629 52.037 -0.139 0.000 0.638 294 A CB -0.822 18.108 19.000 -0.116 0.000 0.812 294 A HN 0.954 nan 8.150 nan 0.000 0.446 295 A N 0.038 122.685 122.820 -0.288 0.000 1.898 295 A HA 0.194 4.514 4.320 0.000 0.000 0.216 295 A C 2.472 179.706 177.584 -0.583 0.000 1.181 295 A CA 1.894 53.608 52.037 -0.538 0.000 0.620 295 A CB -0.945 17.649 19.000 -0.675 0.000 0.819 295 A HN 0.994 nan 8.150 nan 0.000 0.442 296 A N -0.242 122.397 122.820 -0.302 0.000 1.933 296 A HA -0.148 4.173 4.320 0.000 0.000 0.218 296 A C 2.186 179.726 177.584 -0.074 0.000 1.175 296 A CA 1.391 53.368 52.037 -0.099 0.000 0.628 296 A CB -0.452 18.532 19.000 -0.026 0.000 0.814 296 A HN 0.526 nan 8.150 nan 0.000 0.444 297 R N -0.400 120.041 120.500 -0.099 0.000 2.237 297 R HA -0.085 4.255 4.340 0.000 0.000 0.219 297 R C 2.283 178.550 176.300 -0.055 0.000 1.080 297 R CA 1.509 57.572 56.100 -0.062 0.000 0.995 297 R CB -0.544 29.720 30.300 -0.060 0.000 0.875 297 R HN 0.804 nan 8.270 nan 0.000 0.462 298 T N -1.876 112.623 114.554 -0.091 0.000 2.867 298 T HA -0.059 4.291 4.350 0.000 0.000 0.268 298 T C 1.988 176.685 174.700 -0.005 0.000 1.057 298 T CA 1.088 63.152 62.100 -0.060 0.000 1.136 298 T CB -0.330 68.472 68.868 -0.108 0.000 0.874 298 T HN -0.044 nan 8.240 nan 0.000 0.466 299 V N 2.752 122.676 119.914 0.017 0.000 2.358 299 V HA -0.160 3.960 4.120 0.000 0.000 0.246 299 V C 2.593 178.706 176.094 0.032 0.000 1.047 299 V CA 2.079 64.413 62.300 0.056 0.000 1.035 299 V CB -1.123 30.758 31.823 0.097 0.000 0.658 299 V HN 0.456 nan 8.190 nan 0.000 0.452 300 N N 1.092 119.802 118.700 0.017 0.000 2.069 300 N HA -0.157 4.584 4.740 0.000 0.000 0.191 300 N C 1.872 177.389 175.510 0.010 0.000 1.031 300 N CA 1.745 54.802 53.050 0.011 0.000 0.852 300 N CB -0.614 37.875 38.487 0.003 0.000 1.018 300 N HN 0.482 nan 8.380 nan 0.000 0.423 301 A N 0.417 123.241 122.820 0.007 0.000 1.902 301 A HA -0.099 4.221 4.320 0.000 0.000 0.217 301 A C 2.383 179.977 177.584 0.018 0.000 1.181 301 A CA 1.341 53.384 52.037 0.010 0.000 0.623 301 A CB -0.920 18.085 19.000 0.008 0.000 0.818 301 A HN 0.123 nan 8.150 nan 0.000 0.443 302 V N 0.172 120.100 119.914 0.024 0.000 2.343 302 V HA -0.272 3.848 4.120 0.000 0.000 0.247 302 V C 2.575 178.683 176.094 0.024 0.000 1.051 302 V CA 2.041 64.360 62.300 0.030 0.000 1.036 302 V CB -0.752 31.097 31.823 0.042 0.000 0.654 302 V HN 0.580 nan 8.190 nan 0.000 0.451 303 L N -0.072 121.165 121.223 0.022 0.000 2.083 303 L HA -0.146 4.194 4.340 0.000 0.000 0.209 303 L C 2.717 179.595 176.870 0.013 0.000 1.083 303 L CA 1.508 56.359 54.840 0.018 0.000 0.752 303 L CB -0.827 41.242 42.059 0.017 0.000 0.899 303 L HN 0.359 nan 8.230 nan 0.000 0.433 304 A N 0.155 122.982 122.820 0.012 0.000 1.877 304 A HA -0.155 4.166 4.320 0.000 0.000 0.216 304 A C 2.562 180.151 177.584 0.009 0.000 1.186 304 A CA 1.711 53.754 52.037 0.009 0.000 0.620 304 A CB -0.727 18.277 19.000 0.008 0.000 0.822 304 A HN 0.384 nan 8.150 nan 0.000 0.443 305 A N -0.145 122.682 122.820 0.011 0.000 1.902 305 A HA -0.199 4.121 4.320 0.000 0.000 0.217 305 A C 1.911 179.500 177.584 0.008 0.000 1.181 305 A CA 1.761 53.804 52.037 0.010 0.000 0.623 305 A CB -0.605 18.403 19.000 0.014 0.000 0.818 305 A HN 0.643 nan 8.150 nan 0.000 0.443 306 E N -0.187 120.019 120.200 0.011 0.000 2.058 306 E HA -0.213 4.138 4.350 0.000 0.000 0.194 306 E C 2.075 178.679 176.600 0.006 0.000 0.997 306 E CA 1.552 57.958 56.400 0.009 0.000 0.801 306 E CB -0.173 29.533 29.700 0.011 0.000 0.746 306 E HN 0.589 nan 8.360 nan 0.000 0.450 307 K N 0.274 120.678 120.400 0.006 0.000 2.148 307 K HA -0.096 4.224 4.320 0.000 0.000 0.204 307 K C 2.124 178.726 176.600 0.003 0.000 1.050 307 K CA 0.831 57.121 56.287 0.005 0.000 0.942 307 K CB 0.028 32.531 32.500 0.005 0.000 0.724 307 K HN 0.116 nan 8.250 nan 0.000 0.446 308 L N -0.228 120.997 121.223 0.003 0.000 2.145 308 L HA 0.087 4.427 4.340 0.000 0.000 0.201 308 L C 1.026 177.896 176.870 -0.000 0.000 1.075 308 L CA 0.440 55.281 54.840 0.001 0.000 0.773 308 L CB -0.565 41.495 42.059 0.001 0.000 0.936 308 L HN 0.334 nan 8.230 nan 0.000 0.451 309 G N 0.400 109.200 108.800 -0.000 0.000 2.787 309 G HA2 -0.236 3.725 3.960 0.000 0.000 0.685 309 G HA3 -0.236 3.725 3.960 0.000 0.000 0.685 309 G C -0.615 174.283 174.900 -0.004 0.000 1.437 309 G CA -0.801 44.298 45.100 -0.002 0.000 0.872 309 G HN 0.070 nan 8.290 nan 0.000 0.566 310 L N 2.009 123.228 121.223 -0.007 0.000 2.439 310 L HA 0.288 4.628 4.340 0.000 0.000 0.269 310 L C 0.081 176.946 176.870 -0.009 0.000 1.179 310 L CA -0.990 53.844 54.840 -0.010 0.000 0.828 310 L CB 0.822 42.872 42.059 -0.014 0.000 1.106 310 L HN 0.647 nan 8.230 nan 0.000 0.467 311 P HA -0.014 nan 4.420 nan 0.000 0.230 311 P C 0.842 178.137 177.300 -0.009 0.000 1.168 311 P CA 0.579 63.672 63.100 -0.011 0.000 0.793 311 P CB 0.401 32.094 31.700 -0.011 0.000 0.851 312 E N 0.920 121.117 120.200 -0.006 0.000 2.204 312 E HA -0.090 4.260 4.350 0.000 0.000 0.195 312 E C 2.173 178.771 176.600 -0.003 0.000 0.990 312 E CA 1.325 57.723 56.400 -0.004 0.000 0.821 312 E CB -0.893 28.805 29.700 -0.002 0.000 0.750 312 E HN 0.262 nan 8.360 nan 0.000 0.477 313 A N 1.526 124.344 122.820 -0.003 0.000 2.076 313 A HA -0.250 4.070 4.320 0.000 0.000 0.220 313 A C 2.055 179.638 177.584 -0.001 0.000 1.160 313 A CA 1.676 53.713 52.037 -0.001 0.000 0.653 313 A CB -0.640 18.359 19.000 -0.001 0.000 0.801 313 A HN 0.316 nan 8.150 nan 0.000 0.455 314 R N -0.098 120.398 120.500 -0.006 0.000 2.148 314 R HA -0.030 4.310 4.340 0.000 0.000 0.227 314 R C 1.585 177.885 176.300 0.000 0.000 1.103 314 R CA 1.662 57.757 56.100 -0.009 0.000 0.983 314 R CB -0.644 29.646 30.300 -0.017 0.000 0.874 314 R HN 0.488 nan 8.270 nan 0.000 0.451 315 I N 2.066 122.637 120.570 0.001 0.000 2.193 315 I HA -0.102 4.069 4.170 0.000 0.000 0.240 315 I C -0.511 175.611 176.117 0.008 0.000 1.084 315 I CA 0.551 61.853 61.300 0.004 0.000 1.365 315 I CB -1.140 36.861 38.000 0.002 0.000 1.064 315 I HN 0.121 nan 8.210 nan 0.000 0.410 316 P HA -0.156 nan 4.420 nan 0.000 0.218 316 P C 1.932 179.243 177.300 0.018 0.000 1.148 316 P CA 1.610 64.716 63.100 0.010 0.000 0.822 316 P CB -0.086 31.619 31.700 0.009 0.000 0.784 317 L N -0.687 120.551 121.223 0.025 0.000 2.056 317 L HA -0.116 4.224 4.340 0.000 0.000 0.207 317 L C 2.775 179.679 176.870 0.057 0.000 1.078 317 L CA 1.498 56.366 54.840 0.046 0.000 0.749 317 L CB -1.395 40.690 42.059 0.043 0.000 0.901 317 L HN -0.061 nan 8.230 nan 0.000 0.433 318 A N 0.323 123.166 122.820 0.039 0.000 1.883 318 A HA -0.262 4.058 4.320 0.000 0.000 0.217 318 A C 1.947 179.552 177.584 0.035 0.000 1.186 318 A CA 2.197 54.258 52.037 0.040 0.000 0.624 318 A CB -0.612 18.401 19.000 0.022 0.000 0.822 318 A HN 0.367 nan 8.150 nan 0.000 0.444 319 D N -0.273 120.139 120.400 0.021 0.000 2.104 319 D HA -0.145 4.495 4.640 0.000 0.000 0.194 319 D C 2.249 178.553 176.300 0.007 0.000 0.994 319 D CA 2.181 56.188 54.000 0.011 0.000 0.830 319 D CB -0.677 40.126 40.800 0.005 0.000 0.959 319 D HN 0.473 nan 8.370 nan 0.000 0.452 320 V N -1.041 118.879 119.914 0.009 0.000 2.453 320 V HA -0.131 3.989 4.120 0.000 0.000 0.247 320 V C 2.467 178.558 176.094 -0.005 0.000 1.048 320 V CA 0.856 63.151 62.300 -0.007 0.000 1.049 320 V CB -0.934 30.881 31.823 -0.013 0.000 0.672 320 V HN -0.014 nan 8.190 nan 0.000 0.457 321 V N 0.591 120.525 119.914 0.033 0.000 2.255 321 V HA -0.243 3.877 4.120 0.000 0.000 0.247 321 V C 2.715 178.814 176.094 0.010 0.000 1.051 321 V CA 2.412 64.736 62.300 0.040 0.000 1.018 321 V CB -0.603 31.306 31.823 0.144 0.000 0.641 321 V HN 0.478 nan 8.190 nan 0.000 0.445 322 V N 0.220 120.145 119.914 0.018 0.000 2.343 322 V HA -0.279 3.841 4.120 0.000 0.000 0.247 322 V C 2.399 178.486 176.094 -0.011 0.000 1.051 322 V CA 2.314 64.618 62.300 0.007 0.000 1.036 322 V CB -0.740 31.089 31.823 0.011 0.000 0.654 322 V HN 0.607 nan 8.190 nan 0.000 0.451 323 D N 0.236 120.626 120.400 -0.018 0.000 2.104 323 D HA -0.161 4.479 4.640 0.000 0.000 0.194 323 D C 2.051 178.323 176.300 -0.045 0.000 0.994 323 D CA 1.575 55.556 54.000 -0.030 0.000 0.830 323 D CB -0.193 40.585 40.800 -0.036 0.000 0.959 323 D HN 0.383 nan 8.370 nan 0.000 0.452 324 L N -0.307 120.880 121.223 -0.059 0.000 2.093 324 L HA -0.146 4.194 4.340 0.000 0.000 0.208 324 L C 2.880 179.707 176.870 -0.072 0.000 1.085 324 L CA 0.599 55.390 54.840 -0.082 0.000 0.755 324 L CB -0.417 41.575 42.059 -0.112 0.000 0.904 324 L HN 0.197 nan 8.230 nan 0.000 0.435 325 C N 0.023 119.288 119.300 -0.057 0.000 2.413 325 C HA -0.164 4.297 4.460 0.000 0.000 0.276 325 C C 2.387 177.358 174.990 -0.031 0.000 1.248 325 C CA 0.790 59.783 59.018 -0.043 0.000 1.742 325 C CB -0.691 27.037 27.740 -0.020 0.000 2.017 325 C HN 0.435 nan 8.230 nan 0.000 0.481 326 L N -0.311 120.896 121.223 -0.026 0.000 2.728 326 L HA 0.150 4.490 4.340 0.000 0.000 0.238 326 L C 0.749 177.607 176.870 -0.020 0.000 1.143 326 L CA -0.011 54.818 54.840 -0.018 0.000 0.937 326 L CB -0.223 41.829 42.059 -0.012 0.000 1.225 326 L HN 0.105 nan 8.230 nan 0.000 0.507 327 S N 0.245 115.927 115.700 -0.030 0.000 2.632 327 S HA 0.343 4.813 4.470 0.000 0.000 0.271 327 S C -2.247 172.339 174.600 -0.024 0.000 1.260 327 S CA -1.025 57.157 58.200 -0.030 0.000 1.010 327 S CB 1.066 64.238 63.200 -0.047 0.000 0.965 327 S HN -0.092 nan 8.310 nan 0.000 0.534 328 P HA 0.083 nan 4.420 nan 0.000 0.265 328 P C -0.785 176.508 177.300 -0.011 0.000 1.193 328 P CA 0.008 63.105 63.100 -0.005 0.000 0.765 328 P CB 0.341 32.047 31.700 0.010 0.000 0.823 329 K N 1.694 122.089 120.400 -0.008 0.000 2.156 329 K HA 0.548 4.868 4.320 0.000 0.000 0.271 329 K C -0.148 176.456 176.600 0.007 0.000 0.995 329 K CA -0.314 55.966 56.287 -0.011 0.000 0.890 329 K CB 1.580 34.070 32.500 -0.016 0.000 1.073 329 K HN 0.279 nan 8.250 nan 0.000 0.454 330 S N 1.959 117.668 115.700 0.014 0.000 2.668 330 S HA 0.199 4.669 4.470 0.000 0.000 0.277 330 S C -0.274 174.362 174.600 0.061 0.000 1.170 330 S CA -0.798 57.427 58.200 0.042 0.000 0.994 330 S CB 0.363 63.600 63.200 0.062 0.000 1.051 330 S HN 0.649 nan 8.310 nan 0.000 0.484 331 N N 3.150 121.902 118.700 0.087 0.000 2.238 331 N HA 0.048 4.788 4.740 0.000 0.000 0.222 331 N C 1.216 176.846 175.510 0.200 0.000 1.133 331 N CA 0.384 53.532 53.050 0.164 0.000 0.854 331 N CB 0.050 38.656 38.487 0.199 0.000 1.041 331 N HN 0.493 nan 8.380 nan 0.000 0.510 332 S N 0.211 116.001 115.700 0.151 0.000 2.356 332 S HA -0.057 4.413 4.470 0.000 0.000 0.223 332 S C 2.066 176.808 174.600 0.235 0.000 1.032 332 S CA 0.875 59.164 58.200 0.148 0.000 1.005 332 S CB -0.728 62.544 63.200 0.121 0.000 0.867 332 S HN 0.362 nan 8.310 nan 0.000 0.449 333 A N 0.908 123.876 122.820 0.247 0.000 1.898 333 A HA -0.003 4.317 4.320 0.000 0.000 0.216 333 A C 2.108 179.782 177.584 0.149 0.000 1.181 333 A CA 1.540 53.680 52.037 0.171 0.000 0.620 333 A CB -1.279 17.777 19.000 0.094 0.000 0.819 333 A HN 0.723 nan 8.150 nan 0.000 0.442 334 Y N 0.087 120.417 120.300 0.051 0.000 2.145 334 Y HA -0.212 4.338 4.550 0.000 0.000 0.286 334 Y C 2.178 178.091 175.900 0.022 0.000 1.145 334 Y CA 2.171 60.287 58.100 0.027 0.000 1.148 334 Y CB -0.259 38.219 38.460 0.029 0.000 0.981 334 Y HN 0.210 nan 8.280 nan 0.000 0.507 335 M N 0.161 119.667 119.600 -0.157 0.000 2.254 335 M HA -0.052 4.429 4.480 0.000 0.000 0.265 335 M C 2.433 178.666 176.300 -0.112 0.000 1.066 335 M CA 1.372 56.530 55.300 -0.237 0.000 1.123 335 M CB -1.666 30.897 32.600 -0.061 0.000 1.388 335 M HN 0.504 nan 8.290 nan 0.000 0.425 336 A N 0.368 123.190 122.820 0.004 0.000 1.873 336 A HA -0.146 4.174 4.320 0.000 0.000 0.215 336 A C 2.210 179.765 177.584 -0.048 0.000 1.186 336 A CA 1.329 53.414 52.037 0.079 0.000 0.616 336 A CB -0.889 18.233 19.000 0.203 0.000 0.823 336 A HN 0.411 nan 8.150 nan 0.000 0.442 337 L N -0.085 121.081 121.223 -0.094 0.000 2.093 337 L HA -0.122 4.218 4.340 0.000 0.000 0.208 337 L C 1.437 178.175 176.870 -0.220 0.000 1.085 337 L CA 2.398 57.138 54.840 -0.167 0.000 0.755 337 L CB -0.596 41.401 42.059 -0.102 0.000 0.904 337 L HN 0.294 nan 8.230 nan 0.000 0.435 338 D N -0.317 119.942 120.400 -0.235 0.000 2.219 338 D HA -0.066 4.574 4.640 0.000 0.000 0.205 338 D C 2.204 178.397 176.300 -0.178 0.000 0.970 338 D CA 1.217 55.076 54.000 -0.235 0.000 0.851 338 D CB -0.037 40.550 40.800 -0.355 0.000 0.943 338 D HN 0.492 nan 8.370 nan 0.000 0.488 339 A N 0.743 123.473 122.820 -0.149 0.000 1.898 339 A HA 0.024 4.344 4.320 0.000 0.000 0.216 339 A C 2.266 179.736 177.584 -0.191 0.000 1.181 339 A CA 1.818 53.823 52.037 -0.053 0.000 0.620 339 A CB -0.609 18.473 19.000 0.137 0.000 0.819 339 A HN 0.216 nan 8.150 nan 0.000 0.442 340 A N -0.497 121.964 122.820 -0.598 0.000 1.969 340 A HA 0.037 4.358 4.320 0.000 0.000 0.218 340 A C 2.136 179.502 177.584 -0.364 0.000 1.169 340 A CA 1.338 52.816 52.037 -0.932 0.000 0.635 340 A CB -0.485 17.831 19.000 -1.140 0.000 0.810 340 A HN 0.457 nan 8.150 nan 0.000 0.445 341 L N -0.963 120.113 121.223 -0.245 0.000 2.109 341 L HA -0.126 4.214 4.340 0.000 0.000 0.207 341 L C 3.065 179.881 176.870 -0.090 0.000 1.086 341 L CA 0.880 55.636 54.840 -0.140 0.000 0.760 341 L CB -0.400 41.589 42.059 -0.118 0.000 0.910 341 L HN 0.428 nan 8.230 nan 0.000 0.437 342 A N -0.187 122.584 122.820 -0.081 0.000 1.902 342 A HA -0.247 4.073 4.320 0.000 0.000 0.217 342 A C 1.875 179.453 177.584 -0.011 0.000 1.181 342 A CA 2.022 54.036 52.037 -0.037 0.000 0.623 342 A CB -0.532 18.453 19.000 -0.025 0.000 0.818 342 A HN 0.333 nan 8.150 nan 0.000 0.443 343 D N -0.023 120.380 120.400 0.004 0.000 2.104 343 D HA -0.131 4.509 4.640 0.000 0.000 0.194 343 D C 1.737 178.049 176.300 0.020 0.000 0.994 343 D CA 1.276 55.303 54.000 0.045 0.000 0.830 343 D CB -0.311 40.563 40.800 0.124 0.000 0.959 343 D HN 0.524 nan 8.370 nan 0.000 0.452 344 I N 0.148 120.712 120.570 -0.010 0.000 2.439 344 I HA -0.149 4.021 4.170 0.000 0.000 0.251 344 I C 2.286 178.397 176.117 -0.011 0.000 1.139 344 I CA 0.750 62.042 61.300 -0.012 0.000 1.438 344 I CB -0.002 37.979 38.000 -0.031 0.000 1.085 344 I HN -0.113 nan 8.210 nan 0.000 0.427 345 R N 0.560 121.050 120.500 -0.017 0.000 2.189 345 R HA -0.087 4.253 4.340 0.000 0.000 0.218 345 R C 1.479 177.777 176.300 -0.005 0.000 1.074 345 R CA 0.831 56.923 56.100 -0.013 0.000 0.991 345 R CB -0.061 30.228 30.300 -0.018 0.000 0.883 345 R HN 0.395 nan 8.270 nan 0.000 0.457 346 E N -0.534 119.667 120.200 0.001 0.000 2.476 346 E HA 0.067 4.418 4.350 0.000 0.000 0.191 346 E C 0.570 177.176 176.600 0.010 0.000 1.064 346 E CA 0.273 56.677 56.400 0.007 0.000 0.866 346 E CB 0.639 30.346 29.700 0.013 0.000 0.952 346 E HN 0.475 nan 8.360 nan 0.000 0.492 347 G N 2.028 110.833 108.800 0.008 0.000 2.143 347 G HA2 -0.360 3.600 3.960 0.000 0.000 0.248 347 G HA3 -0.360 3.600 3.960 0.000 0.000 0.248 347 G C 0.766 175.675 174.900 0.016 0.000 0.991 347 G CA 0.548 45.653 45.100 0.009 0.000 0.689 347 G HN 0.269 nan 8.290 nan 0.000 0.522 348 K N 0.268 120.683 120.400 0.025 0.000 2.525 348 K HA 0.454 4.774 4.320 0.000 0.000 0.192 348 K C 1.754 178.379 176.600 0.041 0.000 1.029 348 K CA 0.413 56.722 56.287 0.036 0.000 1.029 348 K CB 0.152 32.683 32.500 0.052 0.000 0.814 348 K HN 0.692 nan 8.250 nan 0.000 0.503 349 A N 1.225 124.064 122.820 0.033 0.000 2.448 349 A HA 0.424 4.744 4.320 0.000 0.000 0.239 349 A C 0.632 178.232 177.584 0.027 0.000 1.080 349 A CA 0.377 52.433 52.037 0.032 0.000 0.779 349 A CB 0.285 19.296 19.000 0.017 0.000 1.026 349 A HN 0.319 nan 8.150 nan 0.000 0.499 350 G N -0.316 108.501 108.800 0.028 0.000 3.015 350 G HA2 0.536 4.496 3.960 0.000 0.000 0.281 350 G HA3 0.536 4.496 3.960 0.000 0.000 0.281 350 G C -1.225 173.684 174.900 0.014 0.000 1.386 350 G CA -0.612 44.501 45.100 0.022 0.000 0.959 350 G HN 0.616 nan 8.290 nan 0.000 0.522 351 D N -0.202 120.204 120.400 0.010 0.000 2.399 351 D HA 0.230 4.871 4.640 0.000 0.000 0.241 351 D C 0.555 176.854 176.300 -0.003 0.000 1.133 351 D CA 0.029 54.030 54.000 0.001 0.000 0.890 351 D CB 1.726 42.527 40.800 0.002 0.000 1.201 351 D HN 0.014 nan 8.370 nan 0.000 0.432 352 V N 4.651 124.555 119.914 -0.017 0.000 2.485 352 V HA 0.060 4.181 4.120 0.000 0.000 0.287 352 V C -1.842 174.222 176.094 -0.051 0.000 1.022 352 V CA -1.060 61.219 62.300 -0.034 0.000 1.067 352 V CB 0.407 32.203 31.823 -0.045 0.000 0.967 352 V HN 0.434 nan 8.190 nan 0.000 0.479 353 P HA 0.026 nan 4.420 nan 0.000 0.264 353 P C 0.561 177.779 177.300 -0.137 0.000 1.183 353 P CA 0.046 63.092 63.100 -0.090 0.000 0.763 353 P CB 0.491 32.098 31.700 -0.154 0.000 0.807 354 D N 1.388 121.783 120.400 -0.007 0.000 2.158 354 D HA -0.205 4.435 4.640 0.000 0.000 0.197 354 D C 1.576 177.890 176.300 0.023 0.000 0.995 354 D CA 1.510 55.520 54.000 0.018 0.000 0.846 354 D CB -0.419 40.418 40.800 0.061 0.000 0.941 354 D HN 0.646 nan 8.370 nan 0.000 0.456 355 H N -0.099 118.985 119.070 0.023 0.000 2.546 355 H HA 0.039 4.596 4.556 0.000 0.000 0.277 355 H C 1.820 177.174 175.328 0.043 0.000 1.004 355 H CA 0.391 56.474 56.048 0.059 0.000 1.231 355 H CB -0.369 29.443 29.762 0.084 0.000 1.382 355 H HN 0.204 nan 8.280 nan 0.000 0.580 356 L N 0.433 121.440 121.223 -0.360 0.000 2.616 356 L HA 0.211 4.551 4.340 0.000 0.000 0.229 356 L C 0.888 177.655 176.870 -0.171 0.000 1.110 356 L CA -0.153 54.528 54.840 -0.266 0.000 0.884 356 L CB 0.189 42.098 42.059 -0.249 0.000 1.115 356 L HN 0.004 nan 8.230 nan 0.000 0.481 357 R N 0.796 121.222 120.500 -0.124 0.000 2.694 357 R HA 0.028 4.368 4.340 0.000 0.000 0.268 357 R C -0.117 176.146 176.300 -0.061 0.000 1.061 357 R CA -0.399 55.658 56.100 -0.072 0.000 1.133 357 R CB 0.416 30.692 30.300 -0.041 0.000 1.020 357 R HN -0.117 nan 8.270 nan 0.000 0.475 358 D N 0.737 121.134 120.400 -0.005 0.000 2.401 358 D HA -0.037 4.603 4.640 0.000 0.000 0.254 358 D C 0.862 177.198 176.300 0.061 0.000 1.192 358 D CA 0.217 54.257 54.000 0.068 0.000 0.885 358 D CB 0.919 41.855 40.800 0.227 0.000 1.147 358 D HN 0.520 nan 8.370 nan 0.000 0.478 359 S N 3.449 119.097 115.700 -0.088 0.000 2.481 359 S HA -0.137 4.334 4.470 0.000 0.000 0.231 359 S C 1.435 175.931 174.600 -0.173 0.000 0.996 359 S CA 0.478 58.587 58.200 -0.151 0.000 0.942 359 S CB -0.241 62.818 63.200 -0.236 0.000 0.768 359 S HN 0.581 nan 8.310 nan 0.000 0.520 360 H N -0.045 119.027 119.070 0.003 0.000 2.563 360 H HA 0.251 4.807 4.556 0.000 0.000 0.272 360 H C -0.214 174.928 175.328 -0.311 0.000 1.005 360 H CA 0.590 56.546 56.048 -0.153 0.000 1.171 360 H CB -0.148 29.478 29.762 -0.227 0.000 1.351 360 H HN 0.513 nan 8.280 nan 0.000 0.602 369 R N 0.902 121.419 120.500 0.028 0.000 2.540 369 R HA 0.333 4.673 4.340 0.000 0.000 0.317 369 R C 0.826 177.137 176.300 0.018 0.000 1.233 369 R CA 1.067 57.179 56.100 0.022 0.000 1.003 369 R CB -0.619 29.695 30.300 0.023 0.000 1.034 369 R HN 0.358 nan 8.270 nan 0.000 0.483 370 G N 1.254 110.072 108.800 0.030 0.000 2.194 370 G HA2 -0.268 3.692 3.960 0.000 0.000 0.236 370 G HA3 -0.268 3.692 3.960 0.000 0.000 0.236 370 G C 0.135 175.102 174.900 0.112 0.000 0.987 370 G CA -0.099 45.023 45.100 0.038 0.000 0.635 370 G HN 0.495 nan 8.290 nan 0.000 0.520 371 V N 0.861 120.834 119.914 0.098 0.000 2.583 371 V HA 0.548 4.668 4.120 0.000 0.000 0.287 371 V C 1.607 177.771 176.094 0.117 0.000 1.051 371 V CA 2.083 64.441 62.300 0.095 0.000 1.010 371 V CB 1.012 32.868 31.823 0.054 0.000 0.988 371 V HN 2.123 nan 8.190 nan 0.000 0.478 372 G N 4.737 113.596 108.800 0.099 0.000 2.232 372 G HA2 -0.288 3.672 3.960 0.000 0.000 0.226 372 G HA3 -0.288 3.672 3.960 0.000 0.000 0.226 372 G C 0.085 175.031 174.900 0.077 0.000 0.996 372 G CA 0.227 45.355 45.100 0.047 0.000 0.626 372 G HN 1.177 nan 8.290 nan 0.000 0.509 373 Y N 3.581 123.930 120.300 0.080 0.000 2.632 373 Y HA 0.448 4.998 4.550 0.000 0.000 0.329 373 Y C 0.643 176.623 175.900 0.134 0.000 1.174 373 Y CA 0.320 58.496 58.100 0.128 0.000 1.469 373 Y CB 0.472 39.022 38.460 0.150 0.000 1.242 373 Y HN 0.358 nan 8.280 nan 0.000 0.540 374 Q N 6.597 126.042 119.800 -0.592 0.000 2.307 374 Q HA 0.104 4.444 4.340 0.000 0.000 0.262 374 Q C -1.505 174.089 176.000 -0.675 0.000 0.961 374 Q CA -0.939 54.632 55.803 -0.386 0.000 0.882 374 Q CB 1.881 30.489 28.738 -0.216 0.000 1.264 374 Q HN 0.743 nan 8.270 nan 0.000 0.446 375 Y N 4.916 125.010 120.300 -0.345 0.000 2.452 375 Y HA 0.176 4.727 4.550 0.000 0.000 0.348 375 Y C -1.889 174.001 175.900 -0.016 0.000 0.985 375 Y CA -2.302 55.668 58.100 -0.217 0.000 1.214 375 Y CB 0.890 39.243 38.460 -0.178 0.000 1.136 375 Y HN 0.514 nan 8.280 nan 0.000 0.523 376 P HA -0.227 nan 4.420 nan 0.000 0.217 376 P C 1.208 178.399 177.300 -0.181 0.000 1.148 376 P CA 1.860 64.820 63.100 -0.235 0.000 0.828 376 P CB 0.168 31.646 31.700 -0.370 0.000 0.783 377 H N -1.918 116.894 119.070 -0.431 0.000 2.489 377 H HA -0.081 4.475 4.556 0.000 0.000 0.293 377 H C 1.733 177.031 175.328 -0.049 0.000 1.066 377 H CA 1.201 57.068 56.048 -0.302 0.000 1.305 377 H CB -0.883 28.566 29.762 -0.522 0.000 1.386 377 H HN 0.476 nan 8.280 nan 0.000 0.551 378 H N -1.155 117.994 119.070 0.132 0.000 2.546 378 H HA 0.009 4.565 4.556 0.000 0.000 0.277 378 H C 0.105 175.284 175.328 -0.248 0.000 1.004 378 H CA -0.231 55.791 56.048 -0.045 0.000 1.231 378 H CB 0.188 29.847 29.762 -0.172 0.000 1.382 378 H HN 0.072 nan 8.280 nan 0.000 0.580 379 F N 0.091 120.094 119.950 0.089 0.000 2.518 379 F HA 0.141 4.669 4.527 0.000 0.000 0.338 379 F C 0.485 176.302 175.800 0.028 0.000 1.065 379 F CA -1.399 56.619 58.000 0.030 0.000 1.012 379 F CB 0.738 39.719 39.000 -0.031 0.000 1.297 379 F HN -0.109 nan 8.300 nan 0.000 0.489 380 D N 0.727 121.259 120.400 0.219 0.000 2.424 380 D HA 0.078 4.718 4.640 0.000 0.000 0.244 380 D C 0.067 176.428 176.300 0.103 0.000 1.134 380 D CA 0.733 54.800 54.000 0.111 0.000 0.881 380 D CB 0.483 41.312 40.800 0.047 0.000 1.191 380 D HN 0.456 nan 8.370 nan 0.000 0.445 381 Q N 2.455 122.315 119.800 0.099 0.000 2.362 381 Q HA -0.306 4.034 4.340 0.000 0.000 0.220 381 Q C 0.607 176.722 176.000 0.193 0.000 0.713 381 Q CA 1.034 56.919 55.803 0.136 0.000 1.345 381 Q CB -2.397 26.409 28.738 0.113 0.000 1.570 381 Q HN 1.156 nan 8.270 nan 0.000 0.701 382 A N -1.689 121.236 122.820 0.175 0.000 2.745 382 A HA -0.117 4.203 4.320 0.000 0.000 0.296 382 A C -0.231 177.441 177.584 0.147 0.000 1.500 382 A CA 1.865 53.981 52.037 0.132 0.000 0.766 382 A CB -2.185 16.882 19.000 0.111 0.000 1.030 382 A HN 0.603 nan 8.150 nan 0.000 0.489 383 W N -1.285 120.005 121.300 -0.016 0.000 3.032 383 W HA 0.611 5.271 4.660 0.000 0.000 0.335 383 W C -1.141 175.262 176.519 -0.193 0.000 1.154 383 W CA -0.321 56.998 57.345 -0.045 0.000 1.204 383 W CB 1.622 31.140 29.460 0.095 0.000 1.416 383 W HN 0.711 nan 8.180 nan 0.000 0.521 384 V N 6.076 125.221 119.914 -1.280 0.000 2.760 384 V HA 0.362 4.482 4.120 0.000 0.000 0.309 384 V C -0.978 174.006 176.094 -1.849 0.000 1.077 384 V CA -0.913 60.470 62.300 -1.528 0.000 0.910 384 V CB 1.920 32.912 31.823 -1.385 0.000 1.008 384 V HN 0.537 nan 8.190 nan 0.000 0.424 385 N N 5.037 122.845 118.700 -1.487 0.000 2.427 385 N HA 0.256 4.996 4.740 0.000 0.000 0.269 385 N C -0.652 174.540 175.510 -0.531 0.000 1.235 385 N CA 0.624 53.203 53.050 -0.785 0.000 0.934 385 N CB 0.345 38.657 38.487 -0.292 0.000 1.121 385 N HN 0.841 nan 8.380 nan 0.000 0.480 386 Q N 1.862 121.406 119.800 -0.427 0.000 2.386 386 Q HA 0.154 4.494 4.340 0.000 0.000 0.274 386 Q C -1.588 174.136 176.000 -0.461 0.000 1.011 386 Q CA -0.705 54.810 55.803 -0.480 0.000 0.867 386 Q CB 1.302 29.663 28.738 -0.628 0.000 1.409 386 Q HN 0.552 nan 8.270 nan 0.000 0.395 387 Q N 2.219 121.823 119.800 -0.328 0.000 2.304 387 Q HA 0.131 4.471 4.340 0.000 0.000 0.260 387 Q C -0.903 174.931 176.000 -0.277 0.000 0.965 387 Q CA 0.437 56.149 55.803 -0.152 0.000 0.898 387 Q CB 0.543 29.282 28.738 0.001 0.000 1.196 387 Q HN 0.801 nan 8.270 nan 0.000 0.402 388 Y N 2.071 122.445 120.300 0.123 0.000 2.652 388 Y HA 0.202 4.753 4.550 0.000 0.000 0.275 388 Y C 0.242 176.175 175.900 0.055 0.000 1.133 388 Y CA -0.326 57.823 58.100 0.082 0.000 1.246 388 Y CB 0.592 39.100 38.460 0.080 0.000 1.334 388 Y HN 0.442 nan 8.280 nan 0.000 0.493 389 L N 3.222 124.574 121.223 0.215 0.000 2.485 389 L HA 0.131 4.471 4.340 0.000 0.000 0.275 389 L C -2.176 174.752 176.870 0.096 0.000 1.207 389 L CA -1.725 53.203 54.840 0.145 0.000 0.855 389 L CB 0.169 42.307 42.059 0.131 0.000 1.114 389 L HN -0.124 nan 8.230 nan 0.000 0.485 390 P HA -0.013 nan 4.420 nan 0.000 0.268 390 P C -0.125 177.206 177.300 0.052 0.000 1.208 390 P CA -0.215 62.917 63.100 0.053 0.000 0.777 390 P CB 0.491 32.220 31.700 0.047 0.000 0.875 391 D N 1.831 122.257 120.400 0.043 0.000 2.116 391 D HA -0.197 4.443 4.640 0.000 0.000 0.193 391 D C 1.424 177.744 176.300 0.033 0.000 0.998 391 D CA 1.648 55.671 54.000 0.037 0.000 0.836 391 D CB -0.276 40.543 40.800 0.031 0.000 0.951 391 D HN 0.482 nan 8.370 nan 0.000 0.449 392 K N -0.383 120.037 120.400 0.033 0.000 2.281 392 K HA -0.095 4.225 4.320 0.000 0.000 0.203 392 K C 0.816 177.439 176.600 0.038 0.000 1.046 392 K CA 0.614 56.920 56.287 0.032 0.000 0.938 392 K CB 0.088 32.606 32.500 0.031 0.000 0.737 392 K HN 0.147 nan 8.250 nan 0.000 0.458 393 L N 0.203 121.455 121.223 0.047 0.000 3.347 393 L HA 0.116 4.457 4.340 0.000 0.000 0.306 393 L C 0.987 177.883 176.870 0.043 0.000 1.301 393 L CA -0.180 54.692 54.840 0.053 0.000 0.985 393 L CB 0.756 42.870 42.059 0.092 0.000 1.400 393 L HN -0.045 nan 8.230 nan 0.000 0.601 394 K N -1.607 118.815 120.400 0.037 0.000 2.432 394 K HA 0.072 4.392 4.320 0.000 0.000 0.196 394 K C 0.695 177.307 176.600 0.021 0.000 1.038 394 K CA 0.872 57.182 56.287 0.038 0.000 0.986 394 K CB 0.074 32.597 32.500 0.039 0.000 0.782 394 K HN 0.196 nan 8.250 nan 0.000 0.485 395 N N 1.078 119.780 118.700 0.002 0.000 2.230 395 N HA 0.104 4.845 4.740 0.000 0.000 0.202 395 N C -0.396 175.076 175.510 -0.064 0.000 1.119 395 N CA 0.146 53.186 53.050 -0.017 0.000 0.851 395 N CB 0.912 39.392 38.487 -0.011 0.000 0.990 395 N HN 0.275 nan 8.380 nan 0.000 0.497 396 A N 0.957 123.716 122.820 -0.101 0.000 2.488 396 A HA 0.184 4.504 4.320 0.000 0.000 0.249 396 A C 0.195 177.552 177.584 -0.379 0.000 1.083 396 A CA 0.268 52.131 52.037 -0.290 0.000 0.768 396 A CB 0.353 19.166 19.000 -0.312 0.000 1.017 396 A HN 0.185 nan 8.150 nan 0.000 0.496 397 Q N 1.094 120.603 119.800 -0.485 0.000 2.292 397 Q HA 0.472 4.812 4.340 0.000 0.000 0.270 397 Q C -1.097 174.658 176.000 -0.408 0.000 1.024 397 Q CA -0.423 55.193 55.803 -0.311 0.000 0.768 397 Q CB 1.605 30.300 28.738 -0.071 0.000 1.250 397 Q HN 0.851 nan 8.270 nan 0.000 0.447 398 Y N 0.066 120.426 120.300 0.101 0.000 2.664 398 Y HA 0.099 4.649 4.550 0.000 0.000 0.278 398 Y C 0.128 176.075 175.900 0.079 0.000 1.130 398 Y CA -0.232 57.910 58.100 0.070 0.000 1.260 398 Y CB 0.350 38.846 38.460 0.061 0.000 1.369 398 Y HN 0.582 nan 8.280 nan 0.000 0.499 399 Y N 3.264 123.604 120.300 0.067 0.000 2.365 399 Y HA 0.381 4.931 4.550 0.000 0.000 0.340 399 Y C -0.525 175.226 175.900 -0.248 0.000 1.016 399 Y CA -0.967 57.058 58.100 -0.124 0.000 1.196 399 Y CB 0.276 38.589 38.460 -0.245 0.000 1.167 399 Y HN 0.094 nan 8.280 nan 0.000 0.509 400 Q N 8.975 128.390 119.800 -0.642 0.000 2.413 400 Q HA 0.318 4.658 4.340 0.000 0.000 0.258 400 Q C -2.466 172.978 176.000 -0.927 0.000 1.037 400 Q CA -2.357 53.073 55.803 -0.622 0.000 0.764 400 Q CB 1.273 29.868 28.738 -0.238 0.000 1.217 400 Q HN 0.513 nan 8.270 nan 0.000 0.490 401 P HA -0.015 nan 4.420 nan 0.000 0.268 401 P C -0.607 176.520 177.300 -0.288 0.000 1.204 401 P CA 0.170 62.781 63.100 -0.815 0.000 0.768 401 P CB 1.077 32.426 31.700 -0.585 0.000 0.842 402 K N 1.700 122.012 120.400 -0.146 0.000 2.177 402 K HA 0.271 4.591 4.320 0.000 0.000 0.238 402 K C 0.521 177.122 176.600 0.001 0.000 1.015 402 K CA -0.440 55.820 56.287 -0.046 0.000 0.922 402 K CB 0.666 33.157 32.500 -0.016 0.000 1.127 402 K HN 0.452 nan 8.250 nan 0.000 0.469 403 D N -1.123 119.285 120.400 0.013 0.000 2.636 403 D HA -0.048 4.592 4.640 0.000 0.000 0.270 403 D C 0.713 177.027 176.300 0.024 0.000 1.430 403 D CA -0.085 53.929 54.000 0.024 0.000 0.796 403 D CB -0.213 40.602 40.800 0.024 0.000 1.117 403 D HN 0.555 nan 8.370 nan 0.000 0.480 404 T N -2.845 111.723 114.554 0.024 0.000 2.995 404 T HA 0.239 4.589 4.350 0.000 0.000 0.269 404 T C 1.120 175.836 174.700 0.027 0.000 1.091 404 T CA 0.753 62.866 62.100 0.020 0.000 1.128 404 T CB 0.104 68.982 68.868 0.016 0.000 0.891 404 T HN 0.230 nan 8.240 nan 0.000 0.492 405 G N -0.467 108.359 108.800 0.042 0.000 2.569 405 G HA2 0.524 4.484 3.960 0.000 0.000 0.300 405 G HA3 0.524 4.484 3.960 0.000 0.000 0.300 405 G C 0.131 175.072 174.900 0.068 0.000 1.269 405 G CA -0.919 44.213 45.100 0.054 0.000 0.959 405 G HN 0.051 nan 8.290 nan 0.000 0.478 406 K N -0.374 120.070 120.400 0.073 0.000 2.217 406 K HA -0.055 4.265 4.320 0.000 0.000 0.202 406 K C 1.678 178.324 176.600 0.078 0.000 1.051 406 K CA 0.793 57.118 56.287 0.063 0.000 0.952 406 K CB -0.064 32.468 32.500 0.053 0.000 0.736 406 K HN 0.547 nan 8.250 nan 0.000 0.453 407 Y N 1.931 122.239 120.300 0.012 0.000 2.163 407 Y HA -0.204 4.347 4.550 0.000 0.000 0.288 407 Y C 2.263 178.175 175.900 0.021 0.000 1.136 407 Y CA 1.614 59.723 58.100 0.015 0.000 1.147 407 Y CB 0.190 38.657 38.460 0.011 0.000 0.987 407 Y HN 0.057 nan 8.280 nan 0.000 0.509 408 E N -0.566 119.748 120.200 0.191 0.000 2.285 408 E HA -0.189 4.161 4.350 0.000 0.000 0.194 408 E C 2.024 178.653 176.600 0.047 0.000 0.997 408 E CA 0.473 56.950 56.400 0.129 0.000 0.845 408 E CB 0.048 29.841 29.700 0.155 0.000 0.782 408 E HN 0.626 nan 8.360 nan 0.000 0.491 409 Q N -0.053 119.766 119.800 0.031 0.000 2.030 409 Q HA -0.199 4.141 4.340 0.000 0.000 0.204 409 Q C 2.154 178.145 176.000 -0.016 0.000 0.986 409 Q CA 1.720 57.531 55.803 0.014 0.000 0.843 409 Q CB -0.145 28.602 28.738 0.015 0.000 0.904 409 Q HN 0.280 nan 8.270 nan 0.000 0.420 410 A N 0.522 123.301 122.820 -0.068 0.000 1.930 410 A HA -0.139 4.182 4.320 0.000 0.000 0.217 410 A C 2.033 179.546 177.584 -0.119 0.000 1.175 410 A CA 0.981 52.952 52.037 -0.110 0.000 0.627 410 A CB -0.603 18.290 19.000 -0.177 0.000 0.815 410 A HN 0.298 nan 8.150 nan 0.000 0.443 411 L N -0.778 120.365 121.223 -0.133 0.000 2.046 411 L HA -0.128 4.212 4.340 0.000 0.000 0.208 411 L C 2.831 179.703 176.870 0.003 0.000 1.077 411 L CA 1.149 55.945 54.840 -0.073 0.000 0.747 411 L CB -0.883 41.162 42.059 -0.024 0.000 0.896 411 L HN 0.495 nan 8.230 nan 0.000 0.432 412 G N -0.885 107.924 108.800 0.014 0.000 2.422 412 G HA2 -0.252 3.708 3.960 0.000 0.000 0.218 412 G HA3 -0.252 3.708 3.960 0.000 0.000 0.218 412 G C 1.508 176.417 174.900 0.014 0.000 1.146 412 G CA 0.336 45.430 45.100 -0.010 0.000 0.769 412 G HN 0.378 nan 8.290 nan 0.000 0.547 413 Q N -0.735 119.082 119.800 0.028 0.000 2.084 413 Q HA -0.138 4.203 4.340 0.000 0.000 0.202 413 Q C 2.598 178.554 176.000 -0.074 0.000 0.978 413 Q CA 1.510 57.324 55.803 0.019 0.000 0.844 413 Q CB -0.138 28.590 28.738 -0.016 0.000 0.898 413 Q HN 0.469 nan 8.270 nan 0.000 0.426 414 Q N -0.202 119.534 119.800 -0.107 0.000 2.119 414 Q HA -0.199 4.141 4.340 0.000 0.000 0.201 414 Q C 1.605 177.469 176.000 -0.227 0.000 0.972 414 Q CA 1.421 57.107 55.803 -0.195 0.000 0.847 414 Q CB -0.357 28.299 28.738 -0.137 0.000 0.903 414 Q HN 0.488 nan 8.270 nan 0.000 0.433 415 Y N -0.525 119.617 120.300 -0.263 0.000 2.145 415 Y HA -0.275 4.276 4.550 0.000 0.000 0.286 415 Y C 1.497 177.184 175.900 -0.355 0.000 1.145 415 Y CA 2.039 59.958 58.100 -0.303 0.000 1.148 415 Y CB -0.391 37.878 38.460 -0.320 0.000 0.981 415 Y HN 0.249 nan 8.280 nan 0.000 0.507 416 Y N -0.619 119.594 120.300 -0.145 0.000 2.395 416 Y HA -0.108 4.442 4.550 0.000 0.000 0.293 416 Y C 2.738 178.409 175.900 -0.382 0.000 1.123 416 Y CA 0.929 58.881 58.100 -0.247 0.000 1.227 416 Y CB -0.251 38.150 38.460 -0.098 0.000 1.012 416 Y HN 0.004 nan 8.280 nan 0.000 0.552 417 R N 0.877 121.160 120.500 -0.362 0.000 2.081 417 R HA -0.179 4.161 4.340 0.000 0.000 0.235 417 R C 1.909 177.497 176.300 -1.186 0.000 1.131 417 R CA 1.757 57.407 56.100 -0.749 0.000 0.960 417 R CB -0.416 29.380 30.300 -0.841 0.000 0.856 417 R HN 0.343 nan 8.270 nan 0.000 0.436 418 I N 0.852 120.829 120.570 -0.989 0.000 2.252 418 I HA -0.261 3.909 4.170 0.000 0.000 0.245 418 I C 2.228 178.099 176.117 -0.409 0.000 1.102 418 I CA 1.352 62.152 61.300 -0.833 0.000 1.385 418 I CB -0.138 37.534 38.000 -0.546 0.000 1.064 418 I HN 0.145 nan 8.210 nan 0.000 0.414 419 K N 0.622 120.805 120.400 -0.361 0.000 2.057 419 K HA -0.205 4.115 4.320 0.000 0.000 0.207 419 K C 1.994 178.532 176.600 -0.103 0.000 1.049 419 K CA 1.519 57.695 56.287 -0.186 0.000 0.931 419 K CB -0.214 32.180 32.500 -0.176 0.000 0.714 419 K HN 0.388 nan 8.250 nan 0.000 0.440 420 E N -0.292 119.809 120.200 -0.165 0.000 2.110 420 E HA -0.181 4.169 4.350 0.000 0.000 0.193 420 E C 1.817 178.448 176.600 0.051 0.000 0.988 420 E CA 0.935 57.284 56.400 -0.085 0.000 0.804 420 E CB -0.028 29.588 29.700 -0.141 0.000 0.745 420 E HN 0.384 nan 8.360 nan 0.000 0.458 421 W N 1.191 122.388 121.300 -0.172 0.000 2.402 421 W HA -0.036 4.624 4.660 0.000 0.000 0.286 421 W C 1.652 178.183 176.519 0.020 0.000 1.221 421 W CA 0.594 57.836 57.345 -0.173 0.000 1.257 421 W CB -0.347 28.766 29.460 -0.579 0.000 1.120 421 W HN -0.007 nan 8.180 nan 0.000 0.551 422 K N 0.083 120.643 120.400 0.265 0.000 2.525 422 K HA -0.011 4.309 4.320 0.000 0.000 0.192 422 K C 0.454 177.144 176.600 0.151 0.000 1.029 422 K CA 0.438 56.886 56.287 0.269 0.000 1.029 422 K CB 0.114 32.761 32.500 0.244 0.000 0.814 422 K HN 0.187 nan 8.250 nan 0.000 0.503 423 E N 0.000 120.270 120.200 0.116 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 0.073 0.000 0.976 423 E CB 0.000 29.728 29.700 0.046 0.000 0.812 423 E HN 0.000 nan 8.360 nan 0.000 0.440