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_I DATA FIRST_RESID 238 DATA SEQUENCE DAHYDVISAF QKSIRGSDVD AALHYLARLV EAGDLASICR RLMVIGYEDI DATA SEQUENCE GLGNPAAAAR TVNAVLAAEK LGLPEARIPL ADVVVDLCLS PKSNSAYMAL DATA SEQUENCE DAALADIREG KAGDVPDHLR DSHYXXXXXX XXGVGYQYPH 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 0.000 176.231 176.300 -0.114 0.000 2.045 238 D CA 0.000 53.968 54.000 -0.054 0.000 0.868 238 D CB 0.000 40.789 40.800 -0.018 0.000 0.688 239 A N 1.132 123.811 122.820 -0.235 0.000 2.445 239 A HA 0.232 4.552 4.320 0.000 0.000 0.242 239 A C 1.191 178.526 177.584 -0.414 0.000 1.075 239 A CA 0.578 52.345 52.037 -0.450 0.000 0.777 239 A CB 0.061 18.453 19.000 -1.013 0.000 1.013 239 A HN 0.806 nan 8.150 nan 0.000 0.493 240 H N 0.547 119.397 119.070 -0.368 0.000 2.423 240 H HA -0.193 4.363 4.556 0.000 0.000 0.297 240 H C 1.212 176.469 175.328 -0.120 0.000 1.075 240 H CA 2.264 58.207 56.048 -0.175 0.000 1.342 240 H CB -0.540 29.181 29.762 -0.069 0.000 1.395 240 H HN 0.841 nan 8.280 nan 0.000 0.530 241 Y N -0.439 119.480 120.300 -0.635 0.000 2.373 241 Y HA 0.042 4.593 4.550 0.000 0.000 0.293 241 Y C 1.389 177.152 175.900 -0.228 0.000 1.129 241 Y CA 0.536 58.332 58.100 -0.508 0.000 1.226 241 Y CB -0.333 37.904 38.460 -0.371 0.000 1.000 241 Y HN 0.136 nan 8.280 nan 0.000 0.549 242 D N 0.820 121.084 120.400 -0.226 0.000 2.149 242 D HA -0.105 4.536 4.640 0.000 0.000 0.201 242 D C 2.340 178.555 176.300 -0.142 0.000 0.972 242 D CA 1.354 55.287 54.000 -0.112 0.000 0.835 242 D CB -0.159 40.559 40.800 -0.136 0.000 0.966 242 D HN 0.368 nan 8.370 nan 0.000 0.476 243 V N 1.662 121.491 119.914 -0.141 0.000 2.307 243 V HA -0.190 3.930 4.120 0.000 0.000 0.245 243 V C 2.532 178.566 176.094 -0.100 0.000 1.045 243 V CA 0.873 63.107 62.300 -0.109 0.000 1.024 243 V CB -0.178 31.629 31.823 -0.026 0.000 0.651 243 V HN 0.169 nan 8.190 nan 0.000 0.449 244 I N 0.335 120.873 120.570 -0.054 0.000 2.208 244 I HA -0.232 3.938 4.170 0.000 0.000 0.245 244 I C 2.728 178.870 176.117 0.041 0.000 1.097 244 I CA 2.111 63.432 61.300 0.035 0.000 1.363 244 I CB -1.064 36.938 38.000 0.004 0.000 1.051 244 I HN 0.415 nan 8.210 nan 0.000 0.413 245 S N 0.547 116.228 115.700 -0.032 0.000 2.356 245 S HA -0.136 4.334 4.470 0.000 0.000 0.223 245 S C 2.224 176.757 174.600 -0.112 0.000 1.032 245 S CA 1.524 59.694 58.200 -0.049 0.000 1.005 245 S CB -0.130 63.050 63.200 -0.035 0.000 0.867 245 S HN 0.479 nan 8.310 nan 0.000 0.449 246 A N 0.563 123.235 122.820 -0.247 0.000 1.933 246 A HA 0.026 4.346 4.320 0.000 0.000 0.218 246 A C 1.938 179.299 177.584 -0.372 0.000 1.175 246 A CA 1.467 53.206 52.037 -0.496 0.000 0.628 246 A CB -1.006 17.321 19.000 -1.121 0.000 0.814 246 A HN 0.642 nan 8.150 nan 0.000 0.444 247 F N 0.771 120.510 119.950 -0.352 0.000 2.069 247 F HA -0.235 4.292 4.527 0.000 0.000 0.298 247 F C 2.455 178.232 175.800 -0.039 0.000 1.113 247 F CA 2.217 60.176 58.000 -0.068 0.000 1.214 247 F CB -0.787 38.203 39.000 -0.018 0.000 0.978 247 F HN 0.428 nan 8.300 nan 0.000 0.474 248 Q N 0.277 119.986 119.800 -0.152 0.000 2.084 248 Q HA -0.213 4.128 4.340 0.000 0.000 0.202 248 Q C 2.164 178.058 176.000 -0.176 0.000 0.978 248 Q CA 2.011 57.671 55.803 -0.238 0.000 0.844 248 Q CB -0.170 28.488 28.738 -0.132 0.000 0.898 248 Q HN 0.418 nan 8.270 nan 0.000 0.426 249 K N -0.236 120.096 120.400 -0.114 0.000 2.148 249 K HA -0.052 4.268 4.320 0.000 0.000 0.204 249 K C 2.211 178.781 176.600 -0.050 0.000 1.050 249 K CA 1.387 57.628 56.287 -0.077 0.000 0.942 249 K CB 0.080 32.543 32.500 -0.062 0.000 0.724 249 K HN 0.123 nan 8.250 nan 0.000 0.446 250 S N 1.193 116.878 115.700 -0.025 0.000 2.383 250 S HA -0.056 4.414 4.470 0.000 0.000 0.227 250 S C 1.964 176.549 174.600 -0.025 0.000 1.026 250 S CA 0.937 59.161 58.200 0.040 0.000 0.981 250 S CB -0.174 63.144 63.200 0.196 0.000 0.818 250 S HN 0.196 nan 8.310 nan 0.000 0.472 251 I N 1.223 121.718 120.570 -0.125 0.000 2.233 251 I HA -0.120 4.050 4.170 0.000 0.000 0.243 251 I C 2.751 178.799 176.117 -0.116 0.000 1.093 251 I CA 0.978 62.183 61.300 -0.158 0.000 1.380 251 I CB -0.329 37.491 38.000 -0.299 0.000 1.067 251 I HN 0.189 nan 8.210 nan 0.000 0.413 252 R N 1.269 121.696 120.500 -0.121 0.000 2.117 252 R HA -0.177 4.163 4.340 0.000 0.000 0.243 252 R C 1.976 178.245 176.300 -0.052 0.000 1.143 252 R CA 1.803 57.851 56.100 -0.087 0.000 0.968 252 R CB -0.451 29.797 30.300 -0.087 0.000 0.863 252 R HN 0.435 nan 8.270 nan 0.000 0.444 253 G N -1.344 107.432 108.800 -0.039 0.000 3.088 253 G HA2 -0.006 3.954 3.960 0.000 0.000 0.212 253 G HA3 -0.006 3.954 3.960 0.000 0.000 0.212 253 G C 0.189 175.084 174.900 -0.009 0.000 1.173 253 G CA 0.411 45.502 45.100 -0.016 0.000 0.779 253 G HN 0.304 nan 8.290 nan 0.000 0.540 254 S N -0.328 115.360 115.700 -0.019 0.000 3.561 254 S HA -0.173 4.297 4.470 0.000 0.000 0.318 254 S C -0.031 174.570 174.600 0.002 0.000 1.181 254 S CA 0.851 59.043 58.200 -0.014 0.000 0.916 254 S CB -1.092 62.101 63.200 -0.011 0.000 0.966 254 S HN 0.576 nan 8.310 nan 0.000 0.550 255 D N 1.062 121.471 120.400 0.015 0.000 2.467 255 D HA 0.439 5.079 4.640 0.000 0.000 0.220 255 D C 1.175 177.502 176.300 0.045 0.000 1.103 255 D CA -0.245 53.776 54.000 0.034 0.000 0.886 255 D CB 1.132 41.965 40.800 0.055 0.000 1.025 255 D HN 0.088 nan 8.370 nan 0.000 0.514 256 V N 3.524 123.458 119.914 0.032 0.000 2.287 256 V HA -0.232 3.888 4.120 0.000 0.000 0.248 256 V C 1.834 177.962 176.094 0.056 0.000 1.053 256 V CA 1.515 63.838 62.300 0.038 0.000 1.027 256 V CB -0.192 31.645 31.823 0.024 0.000 0.646 256 V HN 0.513 nan 8.190 nan 0.000 0.447 257 D N 0.332 120.757 120.400 0.041 0.000 2.144 257 D HA -0.108 4.532 4.640 0.000 0.000 0.199 257 D C 2.209 178.536 176.300 0.045 0.000 0.984 257 D CA 1.661 55.681 54.000 0.033 0.000 0.834 257 D CB -0.177 40.628 40.800 0.009 0.000 0.955 257 D HN 0.473 nan 8.370 nan 0.000 0.465 258 A N 1.269 124.131 122.820 0.070 0.000 1.872 258 A HA 0.047 4.367 4.320 0.000 0.000 0.214 258 A C 2.360 180.079 177.584 0.226 0.000 1.187 258 A CA 1.869 53.969 52.037 0.105 0.000 0.614 258 A CB -0.670 18.449 19.000 0.198 0.000 0.826 258 A HN 0.214 nan 8.150 nan 0.000 0.442 259 A N -0.159 122.816 122.820 0.260 0.000 1.908 259 A HA -0.105 4.215 4.320 0.000 0.000 0.218 259 A C 2.156 179.953 177.584 0.355 0.000 1.181 259 A CA 1.635 53.884 52.037 0.354 0.000 0.627 259 A CB -0.627 18.475 19.000 0.170 0.000 0.818 259 A HN 0.478 nan 8.150 nan 0.000 0.445 260 L N -1.661 119.674 121.223 0.187 0.000 2.156 260 L HA -0.153 4.188 4.340 0.000 0.000 0.208 260 L C 2.591 179.485 176.870 0.041 0.000 1.095 260 L CA 1.529 56.437 54.840 0.114 0.000 0.770 260 L CB -0.613 41.489 42.059 0.071 0.000 0.914 260 L HN 0.709 nan 8.230 nan 0.000 0.439 261 H N -0.455 118.564 119.070 -0.085 0.000 2.321 261 H HA -0.226 4.330 4.556 0.000 0.000 0.300 261 H C 2.021 177.209 175.328 -0.234 0.000 1.087 261 H CA 2.039 57.953 56.048 -0.223 0.000 1.319 261 H CB -0.231 29.293 29.762 -0.396 0.000 1.379 261 H HN 0.221 nan 8.280 nan 0.000 0.501 262 Y N -0.471 119.712 120.300 -0.195 0.000 2.314 262 Y HA -0.071 4.479 4.550 0.000 0.000 0.293 262 Y C 2.463 178.133 175.900 -0.383 0.000 1.129 262 Y CA 0.868 58.805 58.100 -0.271 0.000 1.201 262 Y CB -0.650 37.841 38.460 0.052 0.000 0.999 262 Y HN 0.281 nan 8.280 nan 0.000 0.541 263 L N 0.529 121.627 121.223 -0.207 0.000 1.989 263 L HA -0.184 4.156 4.340 0.000 0.000 0.211 263 L C 2.384 179.100 176.870 -0.257 0.000 1.071 263 L CA 2.136 56.741 54.840 -0.392 0.000 0.749 263 L CB -1.216 40.781 42.059 -0.102 0.000 0.890 263 L HN 0.133 nan 8.230 nan 0.000 0.431 264 A N -0.556 122.154 122.820 -0.183 0.000 1.940 264 A HA -0.227 4.093 4.320 0.000 0.000 0.219 264 A C 2.427 179.906 177.584 -0.175 0.000 1.176 264 A CA 1.790 53.738 52.037 -0.149 0.000 0.631 264 A CB -0.594 18.343 19.000 -0.104 0.000 0.814 264 A HN 0.524 nan 8.150 nan 0.000 0.446 265 R N -0.772 119.571 120.500 -0.261 0.000 2.091 265 R HA -0.090 4.250 4.340 0.000 0.000 0.238 265 R C 2.039 178.251 176.300 -0.147 0.000 1.136 265 R CA 1.591 57.567 56.100 -0.207 0.000 0.959 265 R CB -0.507 29.644 30.300 -0.248 0.000 0.856 265 R HN 0.546 nan 8.270 nan 0.000 0.437 266 L N -0.088 121.024 121.223 -0.186 0.000 2.109 266 L HA -0.114 4.226 4.340 0.000 0.000 0.207 266 L C 2.410 179.201 176.870 -0.132 0.000 1.086 266 L CA 0.619 55.359 54.840 -0.166 0.000 0.760 266 L CB -0.326 41.573 42.059 -0.266 0.000 0.910 266 L HN -0.011 nan 8.230 nan 0.000 0.437 267 V N -0.370 119.461 119.914 -0.139 0.000 2.295 267 V HA -0.256 3.864 4.120 0.000 0.000 0.246 267 V C 2.587 178.638 176.094 -0.072 0.000 1.049 267 V CA 1.637 63.880 62.300 -0.095 0.000 1.024 267 V CB -0.410 31.362 31.823 -0.086 0.000 0.648 267 V HN 0.413 nan 8.190 nan 0.000 0.447 268 E N 0.109 120.264 120.200 -0.074 0.000 2.110 268 E HA -0.185 4.165 4.350 0.000 0.000 0.193 268 E C 2.293 178.864 176.600 -0.049 0.000 0.988 268 E CA 1.485 57.851 56.400 -0.056 0.000 0.804 268 E CB -0.381 29.286 29.700 -0.055 0.000 0.745 268 E HN 0.582 nan 8.360 nan 0.000 0.458 269 A N -0.237 122.550 122.820 -0.055 0.000 2.067 269 A HA 0.074 4.394 4.320 0.000 0.000 0.219 269 A C 1.817 179.373 177.584 -0.046 0.000 1.158 269 A CA 1.569 53.578 52.037 -0.047 0.000 0.661 269 A CB -0.338 18.634 19.000 -0.046 0.000 0.801 269 A HN 0.327 nan 8.150 nan 0.000 0.452 270 G N -0.856 107.915 108.800 -0.049 0.000 2.136 270 G HA2 -0.231 3.729 3.960 0.000 0.000 0.242 270 G HA3 -0.231 3.729 3.960 0.000 0.000 0.242 270 G C -0.055 174.821 174.900 -0.041 0.000 0.989 270 G CA 0.416 45.492 45.100 -0.042 0.000 0.682 270 G HN 0.533 nan 8.290 nan 0.000 0.522 271 D N 0.372 120.745 120.400 -0.046 0.000 2.524 271 D HA 0.415 5.055 4.640 0.000 0.000 0.222 271 D C 1.620 177.900 176.300 -0.033 0.000 1.142 271 D CA -0.586 53.390 54.000 -0.039 0.000 0.973 271 D CB 0.379 41.154 40.800 -0.042 0.000 1.025 271 D HN 0.150 nan 8.370 nan 0.000 0.519 272 L N 3.485 124.692 121.223 -0.027 0.000 2.056 272 L HA 0.022 4.362 4.340 0.000 0.000 0.207 272 L C 2.001 178.869 176.870 -0.004 0.000 1.078 272 L CA 1.947 56.775 54.840 -0.020 0.000 0.749 272 L CB -0.499 41.551 42.059 -0.015 0.000 0.901 272 L HN 0.301 nan 8.230 nan 0.000 0.433 273 A N -1.113 121.707 122.820 0.001 0.000 2.070 273 A HA -0.179 4.141 4.320 0.000 0.000 0.220 273 A C 2.482 180.082 177.584 0.028 0.000 1.159 273 A CA 1.752 53.797 52.037 0.013 0.000 0.656 273 A CB -0.897 18.108 19.000 0.009 0.000 0.800 273 A HN 0.662 nan 8.150 nan 0.000 0.453 274 S N -0.621 115.095 115.700 0.027 0.000 2.458 274 S HA 0.039 4.509 4.470 0.000 0.000 0.223 274 S C 1.805 176.441 174.600 0.061 0.000 1.019 274 S CA 0.772 59.005 58.200 0.055 0.000 0.937 274 S CB -0.563 62.682 63.200 0.074 0.000 0.788 274 S HN 0.439 nan 8.310 nan 0.000 0.511 275 I N 1.466 122.049 120.570 0.022 0.000 2.202 275 I HA -0.169 4.001 4.170 0.000 0.000 0.242 275 I C 2.621 178.797 176.117 0.098 0.000 1.091 275 I CA 0.984 62.296 61.300 0.019 0.000 1.368 275 I CB -0.704 37.258 38.000 -0.063 0.000 1.058 275 I HN 0.391 nan 8.210 nan 0.000 0.410 276 C N 0.510 119.849 119.300 0.064 0.000 2.413 276 C HA -0.160 4.300 4.460 0.000 0.000 0.277 276 C C 2.943 177.981 174.990 0.081 0.000 1.228 276 C CA 0.850 59.909 59.018 0.069 0.000 1.731 276 C CB -1.208 26.559 27.740 0.045 0.000 2.042 276 C HN 0.410 nan 8.230 nan 0.000 0.468 277 R N 0.206 120.751 120.500 0.075 0.000 2.096 277 R HA -0.169 4.171 4.340 0.000 0.000 0.240 277 R C 2.451 178.805 176.300 0.090 0.000 1.139 277 R CA 1.734 57.879 56.100 0.075 0.000 0.952 277 R CB -0.321 30.019 30.300 0.067 0.000 0.854 277 R HN 0.319 nan 8.270 nan 0.000 0.436 278 R N 0.931 121.503 120.500 0.119 0.000 2.073 278 R HA -0.002 4.338 4.340 0.000 0.000 0.229 278 R C 2.082 178.449 176.300 0.112 0.000 1.120 278 R CA 1.227 57.407 56.100 0.134 0.000 0.967 278 R CB -0.712 29.719 30.300 0.219 0.000 0.862 278 R HN 0.217 nan 8.270 nan 0.000 0.436 279 L N -0.355 120.966 121.223 0.162 0.000 2.042 279 L HA -0.196 4.144 4.340 0.000 0.000 0.210 279 L C 2.366 179.249 176.870 0.021 0.000 1.076 279 L CA 1.609 56.501 54.840 0.087 0.000 0.749 279 L CB -0.233 41.909 42.059 0.138 0.000 0.893 279 L HN 0.302 nan 8.230 nan 0.000 0.432 280 M N -1.529 118.111 119.600 0.067 0.000 2.117 280 M HA -0.203 4.277 4.480 0.000 0.000 0.262 280 M C 2.212 178.609 176.300 0.162 0.000 1.065 280 M CA 1.354 56.724 55.300 0.117 0.000 1.114 280 M CB -0.287 32.410 32.600 0.162 0.000 1.361 280 M HN 0.094 nan 8.290 nan 0.000 0.408 281 V N 0.838 120.807 119.914 0.092 0.000 2.261 281 V HA -0.276 3.844 4.120 0.000 0.000 0.246 281 V C 2.175 178.255 176.094 -0.023 0.000 1.047 281 V CA 1.898 64.227 62.300 0.048 0.000 1.015 281 V CB -0.573 31.257 31.823 0.012 0.000 0.642 281 V HN 0.412 nan 8.190 nan 0.000 0.446 282 I N 0.789 121.315 120.570 -0.073 0.000 2.163 282 I HA -0.178 3.992 4.170 0.000 0.000 0.243 282 I C 2.640 178.672 176.117 -0.142 0.000 1.085 282 I CA 1.831 63.044 61.300 -0.145 0.000 1.347 282 I CB -1.062 36.806 38.000 -0.220 0.000 1.044 282 I HN 0.389 nan 8.210 nan 0.000 0.408 283 G N -0.027 108.682 108.800 -0.152 0.000 2.446 283 G HA2 -0.265 3.696 3.960 0.000 0.000 0.217 283 G HA3 -0.265 3.696 3.960 0.000 0.000 0.217 283 G C 1.488 176.233 174.900 -0.259 0.000 1.168 283 G CA 0.864 45.819 45.100 -0.241 0.000 0.771 283 G HN 0.297 nan 8.290 nan 0.000 0.551 284 Y N 0.275 120.530 120.300 -0.075 0.000 2.286 284 Y HA 0.110 4.660 4.550 0.000 0.000 0.293 284 Y C 2.679 178.528 175.900 -0.084 0.000 1.124 284 Y CA 1.136 59.199 58.100 -0.062 0.000 1.178 284 Y CB -0.114 38.321 38.460 -0.041 0.000 1.010 284 Y HN 0.328 nan 8.280 nan 0.000 0.536 285 E N 0.052 120.239 120.200 -0.021 0.000 2.028 285 E HA -0.172 4.178 4.350 0.000 0.000 0.190 285 E C 1.050 177.544 176.600 -0.178 0.000 0.984 285 E CA 1.548 57.812 56.400 -0.228 0.000 0.800 285 E CB 0.062 29.471 29.700 -0.485 0.000 0.758 285 E HN 0.383 nan 8.360 nan 0.000 0.448 286 D N -0.542 119.769 120.400 -0.148 0.000 2.338 286 D HA 0.032 4.672 4.640 0.000 0.000 0.208 286 D C 1.787 178.044 176.300 -0.072 0.000 0.997 286 D CA 0.313 54.246 54.000 -0.112 0.000 0.880 286 D CB 0.425 41.147 40.800 -0.131 0.000 0.980 286 D HN 0.203 nan 8.370 nan 0.000 0.509 287 I N 0.563 121.083 120.570 -0.083 0.000 2.681 287 I HA 0.113 4.283 4.170 0.000 0.000 0.247 287 I C 1.972 178.063 176.117 -0.043 0.000 1.091 287 I CA 0.920 62.176 61.300 -0.074 0.000 1.442 287 I CB -0.598 37.335 38.000 -0.111 0.000 1.219 287 I HN 0.063 nan 8.210 nan 0.000 0.451 288 G N 1.169 109.944 108.800 -0.043 0.000 2.685 288 G HA2 -0.372 3.589 3.960 0.000 0.000 0.329 288 G HA3 -0.372 3.589 3.960 0.000 0.000 0.329 288 G C 1.084 175.993 174.900 0.015 0.000 1.271 288 G CA 0.846 45.961 45.100 0.025 0.000 1.003 288 G HN 0.340 nan 8.290 nan 0.000 0.549 289 L N 2.380 123.640 121.223 0.063 0.000 2.465 289 L HA 0.161 4.501 4.340 0.000 0.000 0.224 289 L C 3.145 180.067 176.870 0.086 0.000 1.145 289 L CA 1.038 55.932 54.840 0.091 0.000 0.834 289 L CB -0.720 41.436 42.059 0.161 0.000 0.944 289 L HN 0.663 nan 8.230 nan 0.000 0.451 290 G N 0.043 108.870 108.800 0.045 0.000 2.450 290 G HA2 -0.265 3.695 3.960 0.000 0.000 0.220 290 G HA3 -0.265 3.695 3.960 0.000 0.000 0.220 290 G C 0.713 175.613 174.900 0.001 0.000 1.130 290 G CA 0.688 45.806 45.100 0.030 0.000 0.760 290 G HN 0.383 nan 8.290 nan 0.000 0.557 291 N N -1.040 117.627 118.700 -0.056 0.000 2.976 291 N HA 0.221 4.961 4.740 0.000 0.000 0.220 291 N C -2.371 173.033 175.510 -0.177 0.000 1.428 291 N CA -1.160 51.824 53.050 -0.110 0.000 0.748 291 N CB 1.374 39.812 38.487 -0.083 0.000 1.484 291 N HN -0.191 nan 8.380 nan 0.000 0.578 292 P HA -0.055 nan 4.420 nan 0.000 0.218 292 P C 1.087 178.262 177.300 -0.208 0.000 1.148 292 P CA 1.227 64.176 63.100 -0.251 0.000 0.822 292 P CB 0.398 31.851 31.700 -0.410 0.000 0.784 293 A N 0.105 122.797 122.820 -0.214 0.000 1.898 293 A HA -0.080 4.240 4.320 0.000 0.000 0.216 293 A C 2.337 179.844 177.584 -0.130 0.000 1.181 293 A CA 1.997 53.948 52.037 -0.142 0.000 0.620 293 A CB -1.586 17.344 19.000 -0.116 0.000 0.819 293 A HN 0.192 nan 8.150 nan 0.000 0.442 294 A N -0.183 122.555 122.820 -0.138 0.000 1.933 294 A HA 0.159 4.479 4.320 0.000 0.000 0.218 294 A C 2.459 179.925 177.584 -0.197 0.000 1.175 294 A CA 2.053 54.009 52.037 -0.136 0.000 0.628 294 A CB -0.883 18.048 19.000 -0.116 0.000 0.814 294 A HN 1.008 nan 8.150 nan 0.000 0.444 295 A N -0.243 122.411 122.820 -0.277 0.000 1.898 295 A HA 0.236 4.556 4.320 0.000 0.000 0.216 295 A C 2.478 179.724 177.584 -0.563 0.000 1.181 295 A CA 1.836 53.560 52.037 -0.522 0.000 0.620 295 A CB -0.926 17.680 19.000 -0.656 0.000 0.819 295 A HN 1.012 nan 8.150 nan 0.000 0.442 296 A N -0.267 122.384 122.820 -0.283 0.000 1.969 296 A HA -0.115 4.205 4.320 0.000 0.000 0.218 296 A C 2.182 179.726 177.584 -0.066 0.000 1.169 296 A CA 1.284 53.271 52.037 -0.083 0.000 0.635 296 A CB -0.430 18.566 19.000 -0.007 0.000 0.810 296 A HN 0.515 nan 8.150 nan 0.000 0.445 297 R N -0.317 120.127 120.500 -0.093 0.000 2.189 297 R HA -0.089 4.252 4.340 0.000 0.000 0.223 297 R C 2.299 178.565 176.300 -0.057 0.000 1.092 297 R CA 1.548 57.612 56.100 -0.060 0.000 0.989 297 R CB -0.586 29.678 30.300 -0.059 0.000 0.876 297 R HN 0.795 nan 8.270 nan 0.000 0.457 298 T N -1.731 112.765 114.554 -0.097 0.000 2.833 298 T HA -0.075 4.275 4.350 0.000 0.000 0.269 298 T C 1.984 176.678 174.700 -0.012 0.000 1.054 298 T CA 1.177 63.235 62.100 -0.069 0.000 1.135 298 T CB -0.362 68.433 68.868 -0.121 0.000 0.869 298 T HN -0.038 nan 8.240 nan 0.000 0.466 299 V N 2.630 122.551 119.914 0.011 0.000 2.358 299 V HA -0.135 3.985 4.120 0.000 0.000 0.246 299 V C 2.591 178.704 176.094 0.031 0.000 1.047 299 V CA 2.014 64.347 62.300 0.054 0.000 1.035 299 V CB -1.062 30.821 31.823 0.100 0.000 0.658 299 V HN 0.453 nan 8.190 nan 0.000 0.452 300 N N 0.990 119.700 118.700 0.016 0.000 2.104 300 N HA -0.142 4.598 4.740 0.000 0.000 0.190 300 N C 1.830 177.346 175.510 0.009 0.000 1.024 300 N CA 1.671 54.727 53.050 0.010 0.000 0.853 300 N CB -0.524 37.964 38.487 0.002 0.000 1.008 300 N HN 0.486 nan 8.380 nan 0.000 0.424 301 A N 0.217 123.040 122.820 0.005 0.000 1.930 301 A HA -0.042 4.278 4.320 0.000 0.000 0.217 301 A C 2.351 179.944 177.584 0.016 0.000 1.175 301 A CA 1.045 53.087 52.037 0.008 0.000 0.627 301 A CB -0.737 18.266 19.000 0.005 0.000 0.815 301 A HN 0.113 nan 8.150 nan 0.000 0.443 302 V N 0.198 120.125 119.914 0.022 0.000 2.295 302 V HA -0.256 3.864 4.120 0.000 0.000 0.246 302 V C 2.574 178.681 176.094 0.022 0.000 1.049 302 V CA 1.981 64.298 62.300 0.028 0.000 1.024 302 V CB -0.741 31.106 31.823 0.040 0.000 0.648 302 V HN 0.579 nan 8.190 nan 0.000 0.447 303 L N -0.034 121.202 121.223 0.021 0.000 2.042 303 L HA -0.191 4.149 4.340 0.000 0.000 0.210 303 L C 2.718 179.595 176.870 0.012 0.000 1.076 303 L CA 1.597 56.447 54.840 0.017 0.000 0.749 303 L CB -0.823 41.246 42.059 0.017 0.000 0.893 303 L HN 0.375 nan 8.230 nan 0.000 0.432 304 A N 0.101 122.927 122.820 0.011 0.000 1.877 304 A HA -0.190 4.130 4.320 0.000 0.000 0.216 304 A C 2.569 180.157 177.584 0.007 0.000 1.186 304 A CA 1.792 53.834 52.037 0.008 0.000 0.620 304 A CB -0.828 18.176 19.000 0.007 0.000 0.822 304 A HN 0.393 nan 8.150 nan 0.000 0.443 305 A N -0.213 122.613 122.820 0.009 0.000 1.917 305 A HA -0.240 4.080 4.320 0.000 0.000 0.219 305 A C 1.925 179.512 177.584 0.006 0.000 1.182 305 A CA 1.909 53.951 52.037 0.008 0.000 0.633 305 A CB -0.631 18.376 19.000 0.012 0.000 0.819 305 A HN 0.665 nan 8.150 nan 0.000 0.448 306 E N -0.424 119.781 120.200 0.008 0.000 2.077 306 E HA -0.183 4.167 4.350 0.000 0.000 0.193 306 E C 2.060 178.662 176.600 0.004 0.000 0.989 306 E CA 1.455 57.859 56.400 0.007 0.000 0.800 306 E CB -0.130 29.575 29.700 0.010 0.000 0.746 306 E HN 0.621 nan 8.360 nan 0.000 0.452 307 K N 0.263 120.666 120.400 0.005 0.000 2.217 307 K HA -0.038 4.282 4.320 0.000 0.000 0.202 307 K C 2.065 178.665 176.600 0.001 0.000 1.051 307 K CA 0.630 56.919 56.287 0.003 0.000 0.952 307 K CB 0.111 32.613 32.500 0.004 0.000 0.736 307 K HN 0.082 nan 8.250 nan 0.000 0.453 308 L N 0.094 121.318 121.223 0.001 0.000 2.049 308 L HA 0.058 4.398 4.340 0.000 0.000 0.203 308 L C 1.081 177.949 176.870 -0.002 0.000 1.074 308 L CA 0.590 55.429 54.840 -0.000 0.000 0.749 308 L CB -0.765 41.294 42.059 -0.000 0.000 0.907 308 L HN 0.357 nan 8.230 nan 0.000 0.439 309 G N 0.257 109.056 108.800 -0.003 0.000 2.846 309 G HA2 -0.251 3.709 3.960 0.000 0.000 0.660 309 G HA3 -0.251 3.709 3.960 0.000 0.000 0.660 309 G C -0.580 174.316 174.900 -0.008 0.000 1.464 309 G CA -0.774 44.323 45.100 -0.005 0.000 0.891 309 G HN 0.089 nan 8.290 nan 0.000 0.552 310 L N 1.909 123.125 121.223 -0.011 0.000 2.456 310 L HA 0.255 4.595 4.340 0.000 0.000 0.272 310 L C 0.191 177.054 176.870 -0.013 0.000 1.189 310 L CA -0.907 53.924 54.840 -0.015 0.000 0.846 310 L CB 0.821 42.868 42.059 -0.020 0.000 1.111 310 L HN 0.681 nan 8.230 nan 0.000 0.475 311 P HA -0.013 nan 4.420 nan 0.000 0.230 311 P C 0.830 178.124 177.300 -0.011 0.000 1.168 311 P CA 0.686 63.778 63.100 -0.014 0.000 0.793 311 P CB 0.353 32.045 31.700 -0.013 0.000 0.851 312 E N 0.622 120.817 120.200 -0.008 0.000 2.204 312 E HA -0.082 4.268 4.350 0.000 0.000 0.195 312 E C 2.063 178.660 176.600 -0.005 0.000 0.990 312 E CA 0.914 57.311 56.400 -0.006 0.000 0.821 312 E CB -0.367 29.331 29.700 -0.004 0.000 0.750 312 E HN 0.247 nan 8.360 nan 0.000 0.477 313 A N 2.297 125.114 122.820 -0.005 0.000 2.024 313 A HA -0.247 4.073 4.320 0.000 0.000 0.220 313 A C 2.124 179.706 177.584 -0.003 0.000 1.164 313 A CA 1.603 53.638 52.037 -0.003 0.000 0.643 313 A CB -0.688 18.309 19.000 -0.005 0.000 0.806 313 A HN 0.272 nan 8.150 nan 0.000 0.451 314 R N -0.027 120.468 120.500 -0.008 0.000 2.189 314 R HA -0.035 4.305 4.340 0.000 0.000 0.223 314 R C 1.590 177.890 176.300 0.000 0.000 1.092 314 R CA 1.635 57.730 56.100 -0.009 0.000 0.989 314 R CB -0.656 29.634 30.300 -0.017 0.000 0.876 314 R HN 0.508 nan 8.270 nan 0.000 0.457 315 I N 2.147 122.717 120.570 0.001 0.000 2.162 315 I HA -0.104 4.066 4.170 0.000 0.000 0.238 315 I C -0.469 175.652 176.117 0.008 0.000 1.076 315 I CA 0.565 61.867 61.300 0.004 0.000 1.353 315 I CB -1.277 36.724 38.000 0.001 0.000 1.063 315 I HN 0.118 nan 8.210 nan 0.000 0.408 316 P HA -0.155 nan 4.420 nan 0.000 0.216 316 P C 1.951 179.261 177.300 0.017 0.000 1.150 316 P CA 1.620 64.726 63.100 0.009 0.000 0.837 316 P CB -0.085 31.620 31.700 0.008 0.000 0.786 317 L N -0.780 120.457 121.223 0.024 0.000 2.093 317 L HA -0.109 4.231 4.340 0.000 0.000 0.208 317 L C 2.768 179.673 176.870 0.057 0.000 1.085 317 L CA 1.403 56.269 54.840 0.044 0.000 0.755 317 L CB -1.285 40.799 42.059 0.042 0.000 0.904 317 L HN -0.057 nan 8.230 nan 0.000 0.435 318 A N 0.361 123.204 122.820 0.039 0.000 1.865 318 A HA -0.246 4.074 4.320 0.000 0.000 0.217 318 A C 1.935 179.539 177.584 0.034 0.000 1.191 318 A CA 2.100 54.161 52.037 0.040 0.000 0.623 318 A CB -0.583 18.431 19.000 0.024 0.000 0.826 318 A HN 0.349 nan 8.150 nan 0.000 0.444 319 D N -0.183 120.229 120.400 0.020 0.000 2.104 319 D HA -0.152 4.488 4.640 0.000 0.000 0.194 319 D C 2.213 178.517 176.300 0.005 0.000 0.994 319 D CA 2.170 56.176 54.000 0.010 0.000 0.830 319 D CB -0.705 40.097 40.800 0.004 0.000 0.959 319 D HN 0.475 nan 8.370 nan 0.000 0.452 320 V N -1.157 118.761 119.914 0.007 0.000 2.548 320 V HA -0.122 3.998 4.120 0.000 0.000 0.249 320 V C 2.436 178.526 176.094 -0.007 0.000 1.055 320 V CA 0.817 63.112 62.300 -0.009 0.000 1.065 320 V CB -0.884 30.929 31.823 -0.016 0.000 0.681 320 V HN -0.007 nan 8.190 nan 0.000 0.462 321 V N 0.588 120.520 119.914 0.030 0.000 2.287 321 V HA -0.232 3.888 4.120 0.000 0.000 0.248 321 V C 2.701 178.801 176.094 0.009 0.000 1.053 321 V CA 2.381 64.704 62.300 0.038 0.000 1.027 321 V CB -0.515 31.393 31.823 0.142 0.000 0.646 321 V HN 0.480 nan 8.190 nan 0.000 0.447 322 V N 0.204 120.128 119.914 0.017 0.000 2.261 322 V HA -0.286 3.834 4.120 0.000 0.000 0.246 322 V C 2.421 178.507 176.094 -0.012 0.000 1.047 322 V CA 2.337 64.641 62.300 0.006 0.000 1.015 322 V CB -0.788 31.041 31.823 0.009 0.000 0.642 322 V HN 0.606 nan 8.190 nan 0.000 0.446 323 D N 0.297 120.687 120.400 -0.018 0.000 2.106 323 D HA -0.190 4.450 4.640 0.000 0.000 0.191 323 D C 2.068 178.341 176.300 -0.046 0.000 0.997 323 D CA 1.735 55.716 54.000 -0.031 0.000 0.834 323 D CB -0.267 40.511 40.800 -0.035 0.000 0.956 323 D HN 0.381 nan 8.370 nan 0.000 0.448 324 L N -0.209 120.978 121.223 -0.060 0.000 2.046 324 L HA -0.197 4.143 4.340 0.000 0.000 0.208 324 L C 2.944 179.770 176.870 -0.073 0.000 1.077 324 L CA 0.895 55.685 54.840 -0.083 0.000 0.747 324 L CB -0.455 41.537 42.059 -0.112 0.000 0.896 324 L HN 0.223 nan 8.230 nan 0.000 0.432 325 C N -0.131 119.134 119.300 -0.059 0.000 2.413 325 C HA -0.151 4.309 4.460 0.000 0.000 0.276 325 C C 2.370 177.341 174.990 -0.032 0.000 1.248 325 C CA 0.661 59.652 59.018 -0.045 0.000 1.742 325 C CB -0.719 27.007 27.740 -0.023 0.000 2.017 325 C HN 0.434 nan 8.230 nan 0.000 0.481 326 L N -0.140 121.067 121.223 -0.027 0.000 2.667 326 L HA 0.147 4.487 4.340 0.000 0.000 0.232 326 L C 0.751 177.608 176.870 -0.021 0.000 1.138 326 L CA 0.001 54.830 54.840 -0.019 0.000 0.921 326 L CB -0.263 41.789 42.059 -0.012 0.000 1.180 326 L HN 0.118 nan 8.230 nan 0.000 0.487 327 S N 0.125 115.806 115.700 -0.031 0.000 2.632 327 S HA 0.360 4.831 4.470 0.000 0.000 0.271 327 S C -2.214 172.371 174.600 -0.025 0.000 1.260 327 S CA -0.987 57.194 58.200 -0.031 0.000 1.010 327 S CB 1.092 64.263 63.200 -0.049 0.000 0.965 327 S HN -0.078 nan 8.310 nan 0.000 0.534 328 P HA 0.119 nan 4.420 nan 0.000 0.266 328 P C -0.802 176.491 177.300 -0.012 0.000 1.195 328 P CA -0.066 63.030 63.100 -0.006 0.000 0.768 328 P CB 0.371 32.077 31.700 0.010 0.000 0.838 329 K N 1.604 121.999 120.400 -0.009 0.000 2.159 329 K HA 0.582 4.902 4.320 0.000 0.000 0.266 329 K C -0.227 176.377 176.600 0.006 0.000 0.975 329 K CA -0.341 55.938 56.287 -0.013 0.000 0.865 329 K CB 1.692 34.181 32.500 -0.018 0.000 1.087 329 K HN 0.269 nan 8.250 nan 0.000 0.446 330 S N 1.717 117.425 115.700 0.012 0.000 2.614 330 S HA 0.237 4.707 4.470 0.000 0.000 0.275 330 S C -0.272 174.362 174.600 0.056 0.000 1.161 330 S CA -0.765 57.459 58.200 0.040 0.000 0.969 330 S CB 0.433 63.671 63.200 0.063 0.000 1.059 330 S HN 0.685 nan 8.310 nan 0.000 0.482 331 N N 2.724 121.474 118.700 0.082 0.000 2.204 331 N HA 0.040 4.780 4.740 0.000 0.000 0.219 331 N C 1.270 176.897 175.510 0.196 0.000 1.151 331 N CA 0.468 53.609 53.050 0.152 0.000 0.867 331 N CB -0.064 38.528 38.487 0.174 0.000 1.043 331 N HN 0.485 nan 8.380 nan 0.000 0.516 332 S N 0.549 116.337 115.700 0.146 0.000 2.365 332 S HA -0.137 4.333 4.470 0.000 0.000 0.225 332 S C 2.073 176.814 174.600 0.236 0.000 1.039 332 S CA 1.118 59.408 58.200 0.149 0.000 1.033 332 S CB -0.746 62.529 63.200 0.126 0.000 0.887 332 S HN 0.388 nan 8.310 nan 0.000 0.447 333 A N 0.870 123.835 122.820 0.241 0.000 1.898 333 A HA 0.016 4.336 4.320 0.000 0.000 0.216 333 A C 2.086 179.756 177.584 0.143 0.000 1.181 333 A CA 1.492 53.627 52.037 0.163 0.000 0.620 333 A CB -1.335 17.717 19.000 0.088 0.000 0.819 333 A HN 0.697 nan 8.150 nan 0.000 0.442 334 Y N 0.448 120.776 120.300 0.047 0.000 2.081 334 Y HA -0.276 4.274 4.550 0.000 0.000 0.280 334 Y C 2.285 178.198 175.900 0.021 0.000 1.163 334 Y CA 2.369 60.484 58.100 0.025 0.000 1.135 334 Y CB -0.310 38.167 38.460 0.028 0.000 0.970 334 Y HN 0.228 nan 8.280 nan 0.000 0.498 335 M N 0.037 119.576 119.600 -0.101 0.000 2.175 335 M HA -0.127 4.353 4.480 0.000 0.000 0.264 335 M C 2.497 178.740 176.300 -0.095 0.000 1.063 335 M CA 1.523 56.712 55.300 -0.185 0.000 1.119 335 M CB -1.625 30.956 32.600 -0.031 0.000 1.377 335 M HN 0.503 nan 8.290 nan 0.000 0.415 336 A N 0.602 123.433 122.820 0.019 0.000 1.865 336 A HA -0.186 4.135 4.320 0.000 0.000 0.217 336 A C 2.223 179.776 177.584 -0.052 0.000 1.191 336 A CA 1.572 53.659 52.037 0.083 0.000 0.623 336 A CB -0.991 18.132 19.000 0.206 0.000 0.826 336 A HN 0.417 nan 8.150 nan 0.000 0.444 337 L N -0.055 121.111 121.223 -0.095 0.000 2.046 337 L HA -0.148 4.193 4.340 0.000 0.000 0.208 337 L C 1.541 178.277 176.870 -0.222 0.000 1.077 337 L CA 2.425 57.165 54.840 -0.166 0.000 0.747 337 L CB -0.637 41.358 42.059 -0.106 0.000 0.896 337 L HN 0.322 nan 8.230 nan 0.000 0.432 338 D N -0.322 119.935 120.400 -0.239 0.000 2.178 338 D HA -0.109 4.531 4.640 0.000 0.000 0.201 338 D C 2.181 178.369 176.300 -0.187 0.000 0.980 338 D CA 1.289 55.144 54.000 -0.241 0.000 0.842 338 D CB -0.042 40.544 40.800 -0.357 0.000 0.948 338 D HN 0.503 nan 8.370 nan 0.000 0.472 339 A N 0.869 123.591 122.820 -0.163 0.000 1.898 339 A HA 0.028 4.348 4.320 0.000 0.000 0.216 339 A C 2.303 179.719 177.584 -0.280 0.000 1.181 339 A CA 1.837 53.823 52.037 -0.084 0.000 0.620 339 A CB -0.607 18.464 19.000 0.119 0.000 0.819 339 A HN 0.215 nan 8.150 nan 0.000 0.442 340 A N -0.273 122.125 122.820 -0.703 0.000 1.902 340 A HA -0.048 4.272 4.320 0.000 0.000 0.217 340 A C 2.152 179.503 177.584 -0.387 0.000 1.181 340 A CA 1.494 52.943 52.037 -0.980 0.000 0.623 340 A CB -0.584 17.843 19.000 -0.953 0.000 0.818 340 A HN 0.461 nan 8.150 nan 0.000 0.443 341 L N -0.896 120.171 121.223 -0.259 0.000 2.141 341 L HA -0.169 4.171 4.340 0.000 0.000 0.209 341 L C 3.059 179.869 176.870 -0.100 0.000 1.094 341 L CA 0.894 55.644 54.840 -0.149 0.000 0.763 341 L CB -0.408 41.576 42.059 -0.125 0.000 0.908 341 L HN 0.448 nan 8.230 nan 0.000 0.437 342 A N -0.206 122.557 122.820 -0.095 0.000 1.902 342 A HA -0.235 4.085 4.320 0.000 0.000 0.217 342 A C 1.887 179.461 177.584 -0.016 0.000 1.181 342 A CA 1.974 53.984 52.037 -0.045 0.000 0.623 342 A CB -0.507 18.475 19.000 -0.030 0.000 0.818 342 A HN 0.328 nan 8.150 nan 0.000 0.443 343 D N -0.178 120.221 120.400 -0.002 0.000 2.144 343 D HA -0.101 4.539 4.640 0.000 0.000 0.199 343 D C 1.707 178.019 176.300 0.019 0.000 0.984 343 D CA 1.058 55.084 54.000 0.043 0.000 0.834 343 D CB -0.262 40.614 40.800 0.126 0.000 0.955 343 D HN 0.519 nan 8.370 nan 0.000 0.465 344 I N 0.179 120.742 120.570 -0.012 0.000 2.353 344 I HA -0.131 4.039 4.170 0.000 0.000 0.248 344 I C 2.298 178.408 176.117 -0.011 0.000 1.119 344 I CA 0.755 62.047 61.300 -0.012 0.000 1.417 344 I CB 0.056 38.038 38.000 -0.031 0.000 1.078 344 I HN -0.146 nan 8.210 nan 0.000 0.421 345 R N 0.513 121.002 120.500 -0.018 0.000 2.148 345 R HA -0.110 4.230 4.340 0.000 0.000 0.227 345 R C 1.536 177.832 176.300 -0.006 0.000 1.103 345 R CA 0.969 57.060 56.100 -0.015 0.000 0.983 345 R CB -0.128 30.160 30.300 -0.021 0.000 0.874 345 R HN 0.385 nan 8.270 nan 0.000 0.451 346 E N -0.494 119.706 120.200 0.000 0.000 2.489 346 E HA 0.075 4.425 4.350 0.000 0.000 0.193 346 E C 0.507 177.113 176.600 0.011 0.000 1.057 346 E CA 0.257 56.661 56.400 0.007 0.000 0.866 346 E CB 0.647 30.355 29.700 0.013 0.000 0.916 346 E HN 0.457 nan 8.360 nan 0.000 0.500 347 G N 2.073 110.879 108.800 0.009 0.000 2.198 347 G HA2 -0.356 3.604 3.960 0.000 0.000 0.260 347 G HA3 -0.356 3.604 3.960 0.000 0.000 0.260 347 G C 0.653 175.564 174.900 0.019 0.000 1.025 347 G CA 0.594 45.701 45.100 0.011 0.000 0.769 347 G HN 0.274 nan 8.290 nan 0.000 0.507 348 K N -0.128 120.288 120.400 0.028 0.000 2.404 348 K HA 0.490 4.810 4.320 0.000 0.000 0.194 348 K C 1.689 178.317 176.600 0.046 0.000 1.023 348 K CA 0.409 56.719 56.287 0.039 0.000 1.094 348 K CB 0.404 32.936 32.500 0.053 0.000 0.841 348 K HN 0.635 nan 8.250 nan 0.000 0.523 349 A N 1.286 124.130 122.820 0.039 0.000 2.425 349 A HA 0.456 4.776 4.320 0.000 0.000 0.242 349 A C 0.597 178.201 177.584 0.034 0.000 1.077 349 A CA 0.247 52.308 52.037 0.040 0.000 0.781 349 A CB 0.311 19.326 19.000 0.025 0.000 1.020 349 A HN 0.304 nan 8.150 nan 0.000 0.494 350 G N -0.283 108.539 108.800 0.037 0.000 3.108 350 G HA2 0.545 4.505 3.960 0.000 0.000 0.268 350 G HA3 0.545 4.505 3.960 0.000 0.000 0.268 350 G C -1.227 173.688 174.900 0.024 0.000 1.361 350 G CA -0.580 44.538 45.100 0.030 0.000 1.047 350 G HN 0.612 nan 8.290 nan 0.000 0.540 351 D N -0.329 120.083 120.400 0.020 0.000 2.341 351 D HA 0.299 4.939 4.640 0.000 0.000 0.245 351 D C 0.531 176.838 176.300 0.012 0.000 1.106 351 D CA -0.138 53.870 54.000 0.013 0.000 0.905 351 D CB 1.797 42.605 40.800 0.013 0.000 1.202 351 D HN 0.035 nan 8.370 nan 0.000 0.426 352 V N 4.175 124.089 119.914 0.000 0.000 2.493 352 V HA 0.045 4.166 4.120 0.000 0.000 0.292 352 V C -1.859 174.221 176.094 -0.024 0.000 1.016 352 V CA -0.919 61.372 62.300 -0.014 0.000 1.097 352 V CB 0.169 31.977 31.823 -0.026 0.000 0.947 352 V HN 0.444 nan 8.190 nan 0.000 0.479 353 P HA 0.051 nan 4.420 nan 0.000 0.265 353 P C 0.572 177.833 177.300 -0.065 0.000 1.193 353 P CA -0.029 63.053 63.100 -0.030 0.000 0.765 353 P CB 0.490 32.159 31.700 -0.051 0.000 0.823 354 D N 1.419 121.849 120.400 0.050 0.000 2.172 354 D HA -0.218 4.422 4.640 0.000 0.000 0.196 354 D C 1.534 177.870 176.300 0.060 0.000 0.999 354 D CA 1.566 55.599 54.000 0.055 0.000 0.856 354 D CB -0.429 40.420 40.800 0.083 0.000 0.934 354 D HN 0.642 nan 8.370 nan 0.000 0.453 355 H N -0.248 118.839 119.070 0.028 0.000 2.563 355 H HA 0.054 4.610 4.556 0.000 0.000 0.272 355 H C 1.643 177.008 175.328 0.062 0.000 1.005 355 H CA 0.364 56.450 56.048 0.063 0.000 1.171 355 H CB -0.368 29.439 29.762 0.076 0.000 1.351 355 H HN 0.210 nan 8.280 nan 0.000 0.602 356 L N 0.376 121.402 121.223 -0.329 0.000 2.766 356 L HA 0.262 4.602 4.340 0.000 0.000 0.242 356 L C 0.780 177.557 176.870 -0.156 0.000 1.136 356 L CA -0.228 54.456 54.840 -0.260 0.000 0.933 356 L CB 0.322 42.230 42.059 -0.252 0.000 1.241 356 L HN -0.023 nan 8.230 nan 0.000 0.522 357 R N 0.629 121.066 120.500 -0.104 0.000 2.679 357 R HA 0.074 4.414 4.340 0.000 0.000 0.269 357 R C -0.215 176.054 176.300 -0.051 0.000 1.076 357 R CA -0.532 55.535 56.100 -0.055 0.000 1.160 357 R CB 0.509 30.797 30.300 -0.021 0.000 1.054 357 R HN -0.142 nan 8.270 nan 0.000 0.507 358 D N 0.569 120.969 120.400 0.000 0.000 2.358 358 D HA -0.033 4.607 4.640 0.000 0.000 0.258 358 D C 0.883 177.206 176.300 0.038 0.000 1.223 358 D CA 0.209 54.240 54.000 0.052 0.000 0.886 358 D CB 0.881 41.783 40.800 0.170 0.000 1.120 358 D HN 0.501 nan 8.370 nan 0.000 0.482 359 S N 3.488 119.132 115.700 -0.094 0.000 2.481 359 S HA -0.143 4.327 4.470 0.000 0.000 0.231 359 S C 1.482 175.961 174.600 -0.203 0.000 0.996 359 S CA 0.525 58.626 58.200 -0.165 0.000 0.942 359 S CB -0.274 62.779 63.200 -0.245 0.000 0.768 359 S HN 0.592 nan 8.310 nan 0.000 0.520 360 H N -0.349 118.718 119.070 -0.005 0.000 2.529 360 H HA 0.245 4.801 4.556 0.000 0.000 0.277 360 H C -0.009 175.158 175.328 -0.270 0.000 0.999 360 H CA 0.726 56.697 56.048 -0.129 0.000 1.256 360 H CB -0.064 29.602 29.762 -0.159 0.000 1.402 360 H HN 0.490 nan 8.280 nan 0.000 0.566 371 V N -0.994 118.974 119.914 0.089 0.000 2.637 371 V HA 0.734 4.854 4.120 0.000 0.000 0.296 371 V C 1.368 177.533 176.094 0.118 0.000 1.046 371 V CA 0.746 63.099 62.300 0.089 0.000 1.066 371 V CB 0.980 32.834 31.823 0.052 0.000 0.968 371 V HN 1.655 nan 8.190 nan 0.000 0.483 372 G N 2.362 111.225 108.800 0.105 0.000 2.195 372 G HA2 -0.284 3.676 3.960 0.000 0.000 0.224 372 G HA3 -0.284 3.676 3.960 0.000 0.000 0.224 372 G C -0.105 174.854 174.900 0.100 0.000 0.990 372 G CA 0.160 45.295 45.100 0.059 0.000 0.639 372 G HN 1.569 nan 8.290 nan 0.000 0.514 373 Y N 3.406 123.764 120.300 0.096 0.000 2.569 373 Y HA 0.481 5.031 4.550 0.000 0.000 0.332 373 Y C 0.569 176.555 175.900 0.143 0.000 1.120 373 Y CA -0.012 58.173 58.100 0.141 0.000 1.416 373 Y CB 0.564 39.114 38.460 0.149 0.000 1.210 373 Y HN 0.271 nan 8.280 nan 0.000 0.528 374 Q N 6.497 125.953 119.800 -0.573 0.000 2.278 374 Q HA 0.073 4.413 4.340 0.000 0.000 0.257 374 Q C -1.463 174.109 176.000 -0.714 0.000 0.928 374 Q CA -0.699 54.859 55.803 -0.408 0.000 0.932 374 Q CB 1.709 30.245 28.738 -0.337 0.000 1.221 374 Q HN 0.785 nan 8.270 nan 0.000 0.434 375 Y N 5.035 125.146 120.300 -0.316 0.000 2.454 375 Y HA 0.218 4.768 4.550 0.000 0.000 0.345 375 Y C -1.858 174.057 175.900 0.025 0.000 0.970 375 Y CA -2.395 55.595 58.100 -0.183 0.000 1.204 375 Y CB 1.032 39.431 38.460 -0.101 0.000 1.122 375 Y HN 0.478 nan 8.280 nan 0.000 0.514 376 P HA -0.222 nan 4.420 nan 0.000 0.217 376 P C 1.169 178.351 177.300 -0.197 0.000 1.148 376 P CA 1.837 64.792 63.100 -0.242 0.000 0.828 376 P CB 0.161 31.635 31.700 -0.376 0.000 0.783 377 H N -2.055 116.765 119.070 -0.417 0.000 2.489 377 H HA -0.066 4.490 4.556 0.000 0.000 0.293 377 H C 1.611 176.936 175.328 -0.004 0.000 1.066 377 H CA 1.145 57.046 56.048 -0.245 0.000 1.305 377 H CB -0.691 28.842 29.762 -0.381 0.000 1.386 377 H HN 0.485 nan 8.280 nan 0.000 0.551 378 H N -1.202 117.964 119.070 0.160 0.000 2.547 378 H HA 0.038 4.594 4.556 0.000 0.000 0.272 378 H C 0.058 175.238 175.328 -0.247 0.000 0.989 378 H CA -0.355 55.680 56.048 -0.022 0.000 1.214 378 H CB 0.269 29.962 29.762 -0.115 0.000 1.389 378 H HN 0.059 nan 8.280 nan 0.000 0.577 379 F N 0.292 120.288 119.950 0.076 0.000 2.509 379 F HA 0.141 4.668 4.527 0.000 0.000 0.334 379 F C 0.497 176.302 175.800 0.009 0.000 1.060 379 F CA -1.357 56.650 58.000 0.011 0.000 0.997 379 F CB 0.811 39.775 39.000 -0.059 0.000 1.271 379 F HN -0.097 nan 8.300 nan 0.000 0.488 380 D N 0.712 121.226 120.400 0.190 0.000 2.455 380 D HA 0.059 4.699 4.640 0.000 0.000 0.241 380 D C 0.041 176.387 176.300 0.078 0.000 1.138 380 D CA 0.755 54.807 54.000 0.088 0.000 0.877 380 D CB 0.470 41.287 40.800 0.028 0.000 1.187 380 D HN 0.442 nan 8.370 nan 0.000 0.451 381 Q N 2.321 122.163 119.800 0.069 0.000 2.406 381 Q HA -0.321 4.019 4.340 0.000 0.000 0.236 381 Q C 0.620 176.715 176.000 0.158 0.000 0.799 381 Q CA 1.032 56.897 55.803 0.104 0.000 1.286 381 Q CB -2.376 26.398 28.738 0.061 0.000 1.615 381 Q HN 1.073 nan 8.270 nan 0.000 0.621 382 A N -1.819 121.081 122.820 0.134 0.000 2.783 382 A HA -0.129 4.191 4.320 0.000 0.000 0.292 382 A C -0.220 177.427 177.584 0.104 0.000 1.495 382 A CA 1.853 53.933 52.037 0.072 0.000 0.787 382 A CB -2.173 16.833 19.000 0.010 0.000 1.017 382 A HN 0.594 nan 8.150 nan 0.000 0.516 383 W N -1.158 120.117 121.300 -0.041 0.000 2.998 383 W HA 0.590 5.250 4.660 0.000 0.000 0.335 383 W C -1.070 175.343 176.519 -0.177 0.000 1.110 383 W CA -0.379 56.931 57.345 -0.059 0.000 1.230 383 W CB 1.597 31.101 29.460 0.073 0.000 1.405 383 W HN 0.680 nan 8.180 nan 0.000 0.493 384 V N 6.616 125.815 119.914 -1.191 0.000 2.735 384 V HA 0.411 4.531 4.120 0.000 0.000 0.310 384 V C -0.804 174.173 176.094 -1.862 0.000 1.061 384 V CA -0.903 60.502 62.300 -1.491 0.000 0.913 384 V CB 1.856 32.777 31.823 -1.504 0.000 1.005 384 V HN 0.540 nan 8.190 nan 0.000 0.428 385 N N 4.985 122.791 118.700 -1.490 0.000 2.438 385 N HA 0.269 5.009 4.740 0.000 0.000 0.267 385 N C -0.675 174.507 175.510 -0.547 0.000 1.222 385 N CA 0.604 53.163 53.050 -0.819 0.000 0.930 385 N CB 0.378 38.675 38.487 -0.317 0.000 1.083 385 N HN 0.850 nan 8.380 nan 0.000 0.476 386 Q N 1.804 121.352 119.800 -0.420 0.000 2.386 386 Q HA 0.148 4.488 4.340 0.000 0.000 0.274 386 Q C -1.602 174.125 176.000 -0.454 0.000 1.011 386 Q CA -0.695 54.825 55.803 -0.472 0.000 0.867 386 Q CB 1.215 29.575 28.738 -0.630 0.000 1.409 386 Q HN 0.583 nan 8.270 nan 0.000 0.395 387 Q N 2.130 121.743 119.800 -0.312 0.000 2.313 387 Q HA 0.104 4.444 4.340 0.000 0.000 0.266 387 Q C -0.881 174.965 176.000 -0.257 0.000 0.989 387 Q CA 0.531 56.249 55.803 -0.141 0.000 0.890 387 Q CB 0.531 29.269 28.738 -0.001 0.000 1.200 387 Q HN 0.776 nan 8.270 nan 0.000 0.396 388 Y N 2.003 122.376 120.300 0.122 0.000 2.652 388 Y HA 0.200 4.750 4.550 0.000 0.000 0.275 388 Y C 0.291 176.226 175.900 0.058 0.000 1.133 388 Y CA -0.275 57.873 58.100 0.080 0.000 1.246 388 Y CB 0.567 39.075 38.460 0.081 0.000 1.334 388 Y HN 0.453 nan 8.280 nan 0.000 0.493 389 L N 2.949 124.300 121.223 0.214 0.000 2.483 389 L HA 0.123 4.463 4.340 0.000 0.000 0.276 389 L C -2.130 174.801 176.870 0.103 0.000 1.213 389 L CA -1.691 53.237 54.840 0.147 0.000 0.843 389 L CB 0.178 42.314 42.059 0.128 0.000 1.107 389 L HN -0.109 nan 8.230 nan 0.000 0.487 390 P HA 0.001 nan 4.420 nan 0.000 0.270 390 P C -0.112 177.224 177.300 0.059 0.000 1.223 390 P CA -0.275 62.862 63.100 0.062 0.000 0.785 390 P CB 0.502 32.235 31.700 0.055 0.000 0.923 391 D N 1.270 121.700 120.400 0.050 0.000 2.116 391 D HA -0.192 4.448 4.640 0.000 0.000 0.193 391 D C 1.486 177.808 176.300 0.037 0.000 0.998 391 D CA 1.655 55.680 54.000 0.041 0.000 0.836 391 D CB -0.238 40.583 40.800 0.035 0.000 0.951 391 D HN 0.463 nan 8.370 nan 0.000 0.449 392 K N -0.251 120.171 120.400 0.037 0.000 2.211 392 K HA -0.079 4.241 4.320 0.000 0.000 0.204 392 K C 1.381 178.005 176.600 0.040 0.000 1.047 392 K CA 0.642 56.950 56.287 0.035 0.000 0.935 392 K CB 0.046 32.568 32.500 0.035 0.000 0.728 392 K HN 0.181 nan 8.250 nan 0.000 0.452 393 L N 0.795 122.048 121.223 0.050 0.000 3.014 393 L HA 0.094 4.434 4.340 0.000 0.000 0.263 393 L C 1.591 178.484 176.870 0.038 0.000 1.207 393 L CA -0.291 54.582 54.840 0.055 0.000 1.017 393 L CB 0.443 42.561 42.059 0.098 0.000 1.360 393 L HN -0.037 nan 8.230 nan 0.000 0.560 394 K N -0.007 120.414 120.400 0.036 0.000 2.360 394 K HA -0.092 4.228 4.320 0.000 0.000 0.201 394 K C 0.538 177.147 176.600 0.015 0.000 1.046 394 K CA 1.353 57.661 56.287 0.035 0.000 0.945 394 K CB -0.026 32.495 32.500 0.036 0.000 0.750 394 K HN 0.332 nan 8.250 nan 0.000 0.464 395 N N 1.073 119.772 118.700 -0.003 0.000 2.280 395 N HA 0.082 4.822 4.740 0.000 0.000 0.192 395 N C -0.051 175.420 175.510 -0.066 0.000 1.109 395 N CA 0.310 53.349 53.050 -0.020 0.000 0.855 395 N CB 0.600 39.080 38.487 -0.011 0.000 0.974 395 N HN 0.271 nan 8.380 nan 0.000 0.482 396 A N 0.880 123.633 122.820 -0.111 0.000 2.477 396 A HA 0.214 4.534 4.320 0.000 0.000 0.246 396 A C 0.177 177.526 177.584 -0.393 0.000 1.078 396 A CA 0.230 52.088 52.037 -0.298 0.000 0.770 396 A CB 0.403 19.174 19.000 -0.383 0.000 1.011 396 A HN 0.195 nan 8.150 nan 0.000 0.494 397 Q N 0.642 120.163 119.800 -0.465 0.000 2.304 397 Q HA 0.492 4.832 4.340 0.000 0.000 0.270 397 Q C -1.139 174.647 176.000 -0.357 0.000 1.035 397 Q CA -0.446 55.172 55.803 -0.308 0.000 0.781 397 Q CB 1.642 30.343 28.738 -0.061 0.000 1.261 397 Q HN 0.838 nan 8.270 nan 0.000 0.444 398 Y N 0.050 120.412 120.300 0.103 0.000 2.664 398 Y HA 0.114 4.665 4.550 0.000 0.000 0.278 398 Y C 0.007 175.954 175.900 0.078 0.000 1.130 398 Y CA -0.247 57.896 58.100 0.072 0.000 1.260 398 Y CB 0.362 38.862 38.460 0.066 0.000 1.369 398 Y HN 0.583 nan 8.280 nan 0.000 0.499 399 Y N 4.433 124.779 120.300 0.077 0.000 2.404 399 Y HA 0.349 4.899 4.550 0.000 0.000 0.344 399 Y C -0.436 175.303 175.900 -0.269 0.000 0.995 399 Y CA -1.329 56.699 58.100 -0.119 0.000 1.201 399 Y CB 0.237 38.565 38.460 -0.219 0.000 1.151 399 Y HN 0.160 nan 8.280 nan 0.000 0.517 400 Q N 8.322 127.709 119.800 -0.687 0.000 2.413 400 Q HA 0.404 4.744 4.340 0.000 0.000 0.258 400 Q C -2.876 172.555 176.000 -0.947 0.000 1.037 400 Q CA -2.410 52.983 55.803 -0.683 0.000 0.764 400 Q CB 1.599 30.186 28.738 -0.252 0.000 1.217 400 Q HN 0.453 nan 8.270 nan 0.000 0.490 401 P HA -0.004 nan 4.420 nan 0.000 0.268 401 P C -0.652 176.471 177.300 -0.295 0.000 1.204 401 P CA 0.182 62.795 63.100 -0.811 0.000 0.768 401 P CB 1.013 32.361 31.700 -0.586 0.000 0.842 402 K N 1.745 122.054 120.400 -0.151 0.000 2.132 402 K HA 0.257 4.577 4.320 0.000 0.000 0.241 402 K C 0.458 177.056 176.600 -0.004 0.000 1.000 402 K CA -0.488 55.769 56.287 -0.051 0.000 0.911 402 K CB 0.683 33.170 32.500 -0.021 0.000 1.093 402 K HN 0.447 nan 8.250 nan 0.000 0.460 403 D N -0.781 119.625 120.400 0.009 0.000 2.673 403 D HA -0.038 4.602 4.640 0.000 0.000 0.278 403 D C 0.696 177.009 176.300 0.023 0.000 1.393 403 D CA -0.168 53.845 54.000 0.022 0.000 0.805 403 D CB -0.109 40.704 40.800 0.022 0.000 1.110 403 D HN 0.549 nan 8.370 nan 0.000 0.476 404 T N -3.072 111.496 114.554 0.023 0.000 3.035 404 T HA 0.262 4.613 4.350 0.000 0.000 0.268 404 T C 1.077 175.793 174.700 0.027 0.000 1.109 404 T CA 0.626 62.738 62.100 0.020 0.000 1.119 404 T CB 0.171 69.049 68.868 0.016 0.000 0.900 404 T HN 0.258 nan 8.240 nan 0.000 0.503 405 G N -0.490 108.335 108.800 0.043 0.000 2.660 405 G HA2 0.498 4.458 3.960 0.000 0.000 0.294 405 G HA3 0.498 4.458 3.960 0.000 0.000 0.294 405 G C 0.057 175.000 174.900 0.071 0.000 1.369 405 G CA -0.924 44.209 45.100 0.054 0.000 0.912 405 G HN -0.005 nan 8.290 nan 0.000 0.479 406 K N -0.267 120.177 120.400 0.073 0.000 2.283 406 K HA -0.089 4.231 4.320 0.000 0.000 0.202 406 K C 1.580 178.227 176.600 0.077 0.000 1.048 406 K CA 0.950 57.275 56.287 0.063 0.000 0.948 406 K CB -0.044 32.489 32.500 0.055 0.000 0.742 406 K HN 0.552 nan 8.250 nan 0.000 0.458 407 Y N 1.762 122.069 120.300 0.013 0.000 2.163 407 Y HA -0.180 4.370 4.550 0.000 0.000 0.288 407 Y C 2.277 178.190 175.900 0.022 0.000 1.136 407 Y CA 1.571 59.680 58.100 0.015 0.000 1.147 407 Y CB 0.166 38.634 38.460 0.012 0.000 0.987 407 Y HN 0.046 nan 8.280 nan 0.000 0.509 408 E N -0.499 119.807 120.200 0.177 0.000 2.274 408 E HA -0.199 4.151 4.350 0.000 0.000 0.194 408 E C 2.000 178.621 176.600 0.035 0.000 0.996 408 E CA 0.623 57.093 56.400 0.117 0.000 0.840 408 E CB 0.046 29.834 29.700 0.148 0.000 0.772 408 E HN 0.632 nan 8.360 nan 0.000 0.491 409 Q N -0.047 119.766 119.800 0.022 0.000 2.030 409 Q HA -0.197 4.143 4.340 0.000 0.000 0.204 409 Q C 2.193 178.179 176.000 -0.025 0.000 0.986 409 Q CA 1.690 57.497 55.803 0.008 0.000 0.843 409 Q CB -0.175 28.570 28.738 0.011 0.000 0.904 409 Q HN 0.285 nan 8.270 nan 0.000 0.420 410 A N 0.614 123.385 122.820 -0.081 0.000 1.933 410 A HA -0.141 4.179 4.320 0.000 0.000 0.218 410 A C 2.051 179.554 177.584 -0.135 0.000 1.175 410 A CA 1.030 52.992 52.037 -0.124 0.000 0.628 410 A CB -0.598 18.287 19.000 -0.193 0.000 0.814 410 A HN 0.283 nan 8.150 nan 0.000 0.444 411 L N -0.881 120.249 121.223 -0.155 0.000 2.056 411 L HA -0.104 4.236 4.340 0.000 0.000 0.207 411 L C 2.832 179.697 176.870 -0.009 0.000 1.078 411 L CA 1.123 55.908 54.840 -0.092 0.000 0.749 411 L CB -0.818 41.212 42.059 -0.048 0.000 0.901 411 L HN 0.490 nan 8.230 nan 0.000 0.433 412 G N -0.984 107.819 108.800 0.005 0.000 2.408 412 G HA2 -0.242 3.718 3.960 0.000 0.000 0.217 412 G HA3 -0.242 3.718 3.960 0.000 0.000 0.217 412 G C 1.501 176.410 174.900 0.016 0.000 1.150 412 G CA 0.262 45.351 45.100 -0.019 0.000 0.776 412 G HN 0.355 nan 8.290 nan 0.000 0.542 413 Q N -0.711 119.108 119.800 0.032 0.000 2.124 413 Q HA -0.152 4.188 4.340 0.000 0.000 0.202 413 Q C 2.568 178.527 176.000 -0.070 0.000 0.977 413 Q CA 1.573 57.391 55.803 0.025 0.000 0.850 413 Q CB -0.099 28.630 28.738 -0.014 0.000 0.901 413 Q HN 0.509 nan 8.270 nan 0.000 0.429 414 Q N -0.423 119.314 119.800 -0.104 0.000 2.123 414 Q HA -0.184 4.156 4.340 0.000 0.000 0.199 414 Q C 1.583 177.447 176.000 -0.227 0.000 0.966 414 Q CA 1.283 56.969 55.803 -0.196 0.000 0.845 414 Q CB -0.325 28.329 28.738 -0.141 0.000 0.907 414 Q HN 0.482 nan 8.270 nan 0.000 0.439 415 Y N -0.411 119.735 120.300 -0.257 0.000 2.128 415 Y HA -0.298 4.252 4.550 0.000 0.000 0.284 415 Y C 1.508 177.208 175.900 -0.333 0.000 1.154 415 Y CA 2.140 60.065 58.100 -0.291 0.000 1.149 415 Y CB -0.404 37.868 38.460 -0.313 0.000 0.976 415 Y HN 0.254 nan 8.280 nan 0.000 0.505 416 Y N -0.659 119.558 120.300 -0.140 0.000 2.337 416 Y HA -0.125 4.425 4.550 0.000 0.000 0.293 416 Y C 2.776 178.447 175.900 -0.382 0.000 1.123 416 Y CA 1.003 58.959 58.100 -0.240 0.000 1.201 416 Y CB -0.301 38.101 38.460 -0.096 0.000 1.011 416 Y HN -0.009 nan 8.280 nan 0.000 0.545 417 R N 0.920 121.214 120.500 -0.343 0.000 2.091 417 R HA -0.204 4.136 4.340 0.000 0.000 0.238 417 R C 1.937 177.533 176.300 -1.173 0.000 1.136 417 R CA 1.886 57.549 56.100 -0.728 0.000 0.959 417 R CB -0.477 29.329 30.300 -0.822 0.000 0.856 417 R HN 0.358 nan 8.270 nan 0.000 0.437 418 I N 0.820 120.788 120.570 -1.003 0.000 2.315 418 I HA -0.265 3.905 4.170 0.000 0.000 0.248 418 I C 2.173 178.028 176.117 -0.436 0.000 1.117 418 I CA 1.331 62.107 61.300 -0.872 0.000 1.404 418 I CB -0.140 37.497 38.000 -0.605 0.000 1.071 418 I HN 0.151 nan 8.210 nan 0.000 0.419 419 K N 0.564 120.746 120.400 -0.363 0.000 2.148 419 K HA -0.177 4.143 4.320 0.000 0.000 0.204 419 K C 1.913 178.450 176.600 -0.106 0.000 1.050 419 K CA 1.289 57.465 56.287 -0.186 0.000 0.942 419 K CB -0.163 32.233 32.500 -0.173 0.000 0.724 419 K HN 0.422 nan 8.250 nan 0.000 0.446 420 E N -0.272 119.824 120.200 -0.173 0.000 2.106 420 E HA -0.154 4.196 4.350 0.000 0.000 0.192 420 E C 1.746 178.375 176.600 0.049 0.000 0.984 420 E CA 0.754 57.100 56.400 -0.089 0.000 0.806 420 E CB 0.005 29.618 29.700 -0.144 0.000 0.750 420 E HN 0.357 nan 8.360 nan 0.000 0.458 421 W N 1.351 122.554 121.300 -0.162 0.000 2.425 421 W HA -0.046 4.614 4.660 0.000 0.000 0.277 421 W C 1.584 178.136 176.519 0.056 0.000 1.231 421 W CA 0.632 57.889 57.345 -0.147 0.000 1.248 421 W CB -0.312 28.823 29.460 -0.542 0.000 1.117 421 W HN 0.016 nan 8.180 nan 0.000 0.568 422 K N -0.086 120.485 120.400 0.284 0.000 2.459 422 K HA -0.009 4.311 4.320 0.000 0.000 0.193 422 K C 0.491 177.183 176.600 0.153 0.000 1.030 422 K CA 0.509 56.960 56.287 0.274 0.000 1.026 422 K CB 0.157 32.798 32.500 0.236 0.000 0.809 422 K HN 0.175 nan 8.250 nan 0.000 0.504 423 E N 0.000 120.272 120.200 0.120 0.000 2.725 423 E HA 0.000 4.350 4.350 0.000 0.000 0.291 423 E CA 0.000 56.446 56.400 0.076 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