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_F 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 0.000 176.240 176.300 -0.099 0.000 2.045 238 D CA 0.000 53.975 54.000 -0.041 0.000 0.868 238 D CB 0.000 40.799 40.800 -0.001 0.000 0.688 239 A N 2.536 125.234 122.820 -0.203 0.000 2.462 239 A HA 0.205 4.525 4.320 0.000 0.000 0.243 239 A C 1.630 178.965 177.584 -0.415 0.000 1.076 239 A CA 0.196 51.978 52.037 -0.425 0.000 0.773 239 A CB 0.117 18.575 19.000 -0.904 0.000 1.010 239 A HN 0.728 nan 8.150 nan 0.000 0.493 240 H N 1.661 120.492 119.070 -0.398 0.000 2.387 240 H HA -0.258 4.298 4.556 0.000 0.000 0.299 240 H C 1.372 176.616 175.328 -0.141 0.000 1.090 240 H CA 2.436 58.361 56.048 -0.205 0.000 1.332 240 H CB -0.660 29.038 29.762 -0.107 0.000 1.386 240 H HN 0.939 nan 8.280 nan 0.000 0.516 241 Y N 0.519 120.372 120.300 -0.745 0.000 2.457 241 Y HA 0.115 4.665 4.550 0.000 0.000 0.292 241 Y C 1.414 177.179 175.900 -0.225 0.000 1.125 241 Y CA 0.359 58.143 58.100 -0.527 0.000 1.254 241 Y CB -0.168 37.978 38.460 -0.523 0.000 1.012 241 Y HN 0.003 nan 8.280 nan 0.000 0.555 242 D N 0.844 121.159 120.400 -0.142 0.000 2.162 242 D HA -0.100 4.540 4.640 0.000 0.000 0.203 242 D C 2.304 178.543 176.300 -0.101 0.000 0.967 242 D CA 1.229 55.196 54.000 -0.054 0.000 0.840 242 D CB -0.172 40.582 40.800 -0.076 0.000 0.972 242 D HN 0.327 nan 8.370 nan 0.000 0.482 243 V N 1.419 121.269 119.914 -0.106 0.000 2.358 243 V HA -0.181 3.939 4.120 0.000 0.000 0.246 243 V C 2.460 178.515 176.094 -0.065 0.000 1.047 243 V CA 0.822 63.074 62.300 -0.080 0.000 1.035 243 V CB -0.183 31.637 31.823 -0.005 0.000 0.658 243 V HN 0.190 nan 8.190 nan 0.000 0.452 244 I N 0.406 120.965 120.570 -0.018 0.000 2.163 244 I HA -0.244 3.926 4.170 0.000 0.000 0.243 244 I C 2.730 178.888 176.117 0.068 0.000 1.085 244 I CA 2.201 63.542 61.300 0.068 0.000 1.347 244 I CB -1.051 36.984 38.000 0.059 0.000 1.044 244 I HN 0.430 nan 8.210 nan 0.000 0.408 245 S N 0.487 116.181 115.700 -0.009 0.000 2.356 245 S HA -0.123 4.347 4.470 0.000 0.000 0.223 245 S C 2.215 176.754 174.600 -0.102 0.000 1.032 245 S CA 1.496 59.674 58.200 -0.037 0.000 1.005 245 S CB -0.141 63.042 63.200 -0.027 0.000 0.867 245 S HN 0.472 nan 8.310 nan 0.000 0.449 246 A N 0.499 123.180 122.820 -0.232 0.000 1.969 246 A HA 0.044 4.364 4.320 0.000 0.000 0.218 246 A C 1.942 179.300 177.584 -0.376 0.000 1.169 246 A CA 1.416 53.168 52.037 -0.475 0.000 0.635 246 A CB -1.001 17.366 19.000 -1.054 0.000 0.810 246 A HN 0.657 nan 8.150 nan 0.000 0.445 247 F N 0.817 120.556 119.950 -0.351 0.000 2.095 247 F HA -0.223 4.304 4.527 0.000 0.000 0.298 247 F C 2.418 178.195 175.800 -0.038 0.000 1.104 247 F CA 2.213 60.170 58.000 -0.072 0.000 1.232 247 F CB -0.638 38.354 39.000 -0.014 0.000 0.987 247 F HN 0.428 nan 8.300 nan 0.000 0.475 248 Q N 0.312 120.009 119.800 -0.171 0.000 2.046 248 Q HA -0.191 4.149 4.340 0.000 0.000 0.200 248 Q C 2.193 178.086 176.000 -0.177 0.000 0.975 248 Q CA 1.809 57.462 55.803 -0.250 0.000 0.836 248 Q CB -0.179 28.478 28.738 -0.135 0.000 0.896 248 Q HN 0.399 nan 8.270 nan 0.000 0.428 249 K N -0.125 120.206 120.400 -0.114 0.000 2.097 249 K HA -0.089 4.231 4.320 0.000 0.000 0.206 249 K C 2.257 178.827 176.600 -0.050 0.000 1.049 249 K CA 1.514 57.757 56.287 -0.073 0.000 0.933 249 K CB 0.010 32.474 32.500 -0.061 0.000 0.717 249 K HN 0.121 nan 8.250 nan 0.000 0.442 250 S N 1.113 116.795 115.700 -0.031 0.000 2.368 250 S HA -0.065 4.405 4.470 0.000 0.000 0.224 250 S C 1.974 176.561 174.600 -0.020 0.000 1.029 250 S CA 0.989 59.211 58.200 0.036 0.000 0.988 250 S CB -0.194 63.118 63.200 0.186 0.000 0.838 250 S HN 0.195 nan 8.310 nan 0.000 0.462 251 I N 1.366 121.867 120.570 -0.115 0.000 2.163 251 I HA -0.177 3.993 4.170 0.000 0.000 0.240 251 I C 2.747 178.802 176.117 -0.104 0.000 1.081 251 I CA 1.187 62.401 61.300 -0.144 0.000 1.353 251 I CB -0.402 37.428 38.000 -0.283 0.000 1.054 251 I HN 0.213 nan 8.210 nan 0.000 0.407 252 R N 1.370 121.804 120.500 -0.111 0.000 2.117 252 R HA -0.182 4.158 4.340 0.000 0.000 0.243 252 R C 2.034 178.310 176.300 -0.041 0.000 1.143 252 R CA 1.866 57.922 56.100 -0.074 0.000 0.968 252 R CB -0.483 29.773 30.300 -0.072 0.000 0.863 252 R HN 0.449 nan 8.270 nan 0.000 0.444 253 G N -1.323 107.458 108.800 -0.031 0.000 2.920 253 G HA2 -0.019 3.941 3.960 0.000 0.000 0.208 253 G HA3 -0.019 3.941 3.960 0.000 0.000 0.208 253 G C 0.195 175.093 174.900 -0.004 0.000 1.159 253 G CA 0.450 45.544 45.100 -0.010 0.000 0.784 253 G HN 0.320 nan 8.290 nan 0.000 0.535 254 S N -0.320 115.373 115.700 -0.012 0.000 3.672 254 S HA -0.166 4.304 4.470 0.000 0.000 0.319 254 S C -0.164 174.440 174.600 0.008 0.000 1.151 254 S CA 0.710 58.906 58.200 -0.007 0.000 0.911 254 S CB -1.249 61.947 63.200 -0.006 0.000 0.939 254 S HN 0.564 nan 8.310 nan 0.000 0.524 255 D N 1.173 121.586 120.400 0.021 0.000 2.467 255 D HA 0.457 5.097 4.640 0.000 0.000 0.220 255 D C 1.163 177.494 176.300 0.050 0.000 1.103 255 D CA -0.279 53.744 54.000 0.039 0.000 0.886 255 D CB 1.079 41.915 40.800 0.061 0.000 1.025 255 D HN 0.087 nan 8.370 nan 0.000 0.514 256 V N 3.533 123.469 119.914 0.037 0.000 2.287 256 V HA -0.231 3.889 4.120 0.000 0.000 0.248 256 V C 1.802 177.933 176.094 0.061 0.000 1.053 256 V CA 1.618 63.944 62.300 0.043 0.000 1.027 256 V CB -0.167 31.673 31.823 0.028 0.000 0.646 256 V HN 0.535 nan 8.190 nan 0.000 0.447 257 D N 0.251 120.680 120.400 0.049 0.000 2.149 257 D HA -0.069 4.571 4.640 0.000 0.000 0.201 257 D C 2.234 178.572 176.300 0.062 0.000 0.972 257 D CA 1.527 55.552 54.000 0.043 0.000 0.835 257 D CB -0.135 40.675 40.800 0.016 0.000 0.966 257 D HN 0.464 nan 8.370 nan 0.000 0.476 258 A N 1.447 124.317 122.820 0.084 0.000 1.898 258 A HA -0.006 4.314 4.320 0.000 0.000 0.216 258 A C 2.357 180.095 177.584 0.257 0.000 1.181 258 A CA 1.946 54.065 52.037 0.136 0.000 0.620 258 A CB -0.596 18.531 19.000 0.211 0.000 0.819 258 A HN 0.229 nan 8.150 nan 0.000 0.442 259 A N -0.333 122.639 122.820 0.254 0.000 1.933 259 A HA -0.005 4.315 4.320 0.000 0.000 0.218 259 A C 2.134 179.923 177.584 0.341 0.000 1.175 259 A CA 1.442 53.682 52.037 0.337 0.000 0.628 259 A CB -0.539 18.563 19.000 0.169 0.000 0.814 259 A HN 0.469 nan 8.150 nan 0.000 0.444 260 L N -1.534 119.802 121.223 0.188 0.000 2.156 260 L HA -0.140 4.200 4.340 0.000 0.000 0.208 260 L C 2.585 179.487 176.870 0.053 0.000 1.095 260 L CA 1.508 56.419 54.840 0.119 0.000 0.770 260 L CB -0.628 41.477 42.059 0.076 0.000 0.914 260 L HN 0.690 nan 8.230 nan 0.000 0.439 261 H N -0.410 118.621 119.070 -0.065 0.000 2.321 261 H HA -0.220 4.336 4.556 0.000 0.000 0.300 261 H C 2.014 177.202 175.328 -0.233 0.000 1.087 261 H CA 2.002 57.925 56.048 -0.208 0.000 1.319 261 H CB -0.208 29.334 29.762 -0.367 0.000 1.379 261 H HN 0.220 nan 8.280 nan 0.000 0.501 262 Y N -0.497 119.694 120.300 -0.182 0.000 2.314 262 Y HA -0.062 4.488 4.550 0.000 0.000 0.293 262 Y C 2.451 178.157 175.900 -0.323 0.000 1.129 262 Y CA 0.861 58.819 58.100 -0.236 0.000 1.201 262 Y CB -0.619 37.883 38.460 0.069 0.000 0.999 262 Y HN 0.281 nan 8.280 nan 0.000 0.541 263 L N 0.509 121.645 121.223 -0.145 0.000 2.012 263 L HA -0.183 4.157 4.340 0.000 0.000 0.210 263 L C 2.356 179.076 176.870 -0.250 0.000 1.073 263 L CA 2.069 56.683 54.840 -0.377 0.000 0.748 263 L CB -1.158 40.840 42.059 -0.101 0.000 0.891 263 L HN 0.136 nan 8.230 nan 0.000 0.431 264 A N -0.398 122.317 122.820 -0.175 0.000 1.908 264 A HA -0.226 4.094 4.320 0.000 0.000 0.218 264 A C 2.400 179.883 177.584 -0.169 0.000 1.181 264 A CA 1.857 53.806 52.037 -0.147 0.000 0.627 264 A CB -0.555 18.380 19.000 -0.109 0.000 0.818 264 A HN 0.547 nan 8.150 nan 0.000 0.445 265 R N -0.599 119.759 120.500 -0.238 0.000 2.081 265 R HA -0.024 4.316 4.340 0.000 0.000 0.235 265 R C 2.057 178.274 176.300 -0.137 0.000 1.131 265 R CA 1.392 57.384 56.100 -0.180 0.000 0.960 265 R CB -0.533 29.651 30.300 -0.193 0.000 0.856 265 R HN 0.510 nan 8.270 nan 0.000 0.436 266 L N 0.210 121.323 121.223 -0.182 0.000 2.056 266 L HA -0.152 4.188 4.340 0.000 0.000 0.207 266 L C 2.457 179.243 176.870 -0.140 0.000 1.078 266 L CA 0.914 55.648 54.840 -0.177 0.000 0.749 266 L CB -0.485 41.391 42.059 -0.305 0.000 0.901 266 L HN 0.016 nan 8.230 nan 0.000 0.433 267 V N -0.038 119.788 119.914 -0.147 0.000 2.287 267 V HA -0.299 3.821 4.120 0.000 0.000 0.248 267 V C 2.528 178.576 176.094 -0.076 0.000 1.053 267 V CA 2.038 64.277 62.300 -0.101 0.000 1.027 267 V CB -0.367 31.401 31.823 -0.091 0.000 0.646 267 V HN 0.414 nan 8.190 nan 0.000 0.447 268 E N 0.221 120.375 120.200 -0.077 0.000 2.110 268 E HA -0.167 4.183 4.350 0.000 0.000 0.193 268 E C 2.130 178.699 176.600 -0.051 0.000 0.988 268 E CA 1.462 57.827 56.400 -0.058 0.000 0.804 268 E CB -0.443 29.224 29.700 -0.056 0.000 0.745 268 E HN 0.555 nan 8.360 nan 0.000 0.458 269 A N -0.801 121.984 122.820 -0.058 0.000 1.902 269 A HA 0.109 4.429 4.320 0.000 0.000 0.217 269 A C 2.090 179.645 177.584 -0.048 0.000 1.181 269 A CA 1.886 53.893 52.037 -0.050 0.000 0.623 269 A CB -0.648 18.323 19.000 -0.048 0.000 0.818 269 A HN 0.544 nan 8.150 nan 0.000 0.443 270 G N -1.458 107.311 108.800 -0.052 0.000 2.201 270 G HA2 -0.190 3.770 3.960 0.000 0.000 0.212 270 G HA3 -0.190 3.770 3.960 0.000 0.000 0.212 270 G C 0.025 174.900 174.900 -0.042 0.000 0.994 270 G CA 0.414 45.487 45.100 -0.044 0.000 0.644 270 G HN 0.559 nan 8.290 nan 0.000 0.508 271 D N 1.218 121.591 120.400 -0.045 0.000 2.470 271 D HA 0.370 5.010 4.640 0.000 0.000 0.226 271 D C 1.664 177.946 176.300 -0.030 0.000 1.196 271 D CA -0.466 53.512 54.000 -0.036 0.000 0.979 271 D CB 0.519 41.296 40.800 -0.038 0.000 1.059 271 D HN 0.152 nan 8.370 nan 0.000 0.515 272 L N 4.307 125.515 121.223 -0.026 0.000 2.056 272 L HA -0.024 4.316 4.340 0.000 0.000 0.207 272 L C 2.092 178.959 176.870 -0.005 0.000 1.078 272 L CA 2.030 56.858 54.840 -0.020 0.000 0.749 272 L CB -0.652 41.397 42.059 -0.017 0.000 0.901 272 L HN 0.355 nan 8.230 nan 0.000 0.433 273 A N -1.332 121.488 122.820 -0.000 0.000 1.908 273 A HA -0.228 4.092 4.320 0.000 0.000 0.218 273 A C 2.408 180.006 177.584 0.023 0.000 1.181 273 A CA 2.186 54.230 52.037 0.011 0.000 0.627 273 A CB -1.017 17.987 19.000 0.008 0.000 0.818 273 A HN 0.544 nan 8.150 nan 0.000 0.445 274 S N -0.280 115.433 115.700 0.022 0.000 2.368 274 S HA -0.097 4.373 4.470 0.000 0.000 0.224 274 S C 1.799 176.432 174.600 0.055 0.000 1.029 274 S CA 1.432 59.659 58.200 0.045 0.000 0.988 274 S CB -0.507 62.725 63.200 0.053 0.000 0.838 274 S HN 0.562 nan 8.310 nan 0.000 0.462 275 I N 1.033 121.616 120.570 0.022 0.000 2.163 275 I HA -0.253 3.917 4.170 0.000 0.000 0.243 275 I C 2.398 178.571 176.117 0.092 0.000 1.085 275 I CA 0.825 62.138 61.300 0.022 0.000 1.347 275 I CB -0.663 37.298 38.000 -0.065 0.000 1.044 275 I HN 0.346 nan 8.210 nan 0.000 0.408 276 C N 0.650 119.985 119.300 0.060 0.000 2.413 276 C HA -0.148 4.312 4.460 0.000 0.000 0.276 276 C C 2.983 178.019 174.990 0.076 0.000 1.236 276 C CA 0.881 59.938 59.018 0.064 0.000 1.735 276 C CB -1.228 26.537 27.740 0.041 0.000 2.031 276 C HN 0.416 nan 8.230 nan 0.000 0.474 277 R N 0.146 120.688 120.500 0.069 0.000 2.073 277 R HA -0.112 4.228 4.340 0.000 0.000 0.234 277 R C 2.425 178.774 176.300 0.081 0.000 1.134 277 R CA 1.430 57.570 56.100 0.067 0.000 0.952 277 R CB -0.353 29.979 30.300 0.054 0.000 0.850 277 R HN 0.371 nan 8.270 nan 0.000 0.433 278 R N 0.828 121.394 120.500 0.109 0.000 2.096 278 R HA -0.030 4.310 4.340 0.000 0.000 0.235 278 R C 2.178 178.544 176.300 0.109 0.000 1.127 278 R CA 0.979 57.153 56.100 0.123 0.000 0.968 278 R CB -0.421 29.995 30.300 0.193 0.000 0.861 278 R HN 0.182 nan 8.270 nan 0.000 0.440 279 L N -0.442 120.878 121.223 0.162 0.000 2.046 279 L HA -0.221 4.119 4.340 0.000 0.000 0.208 279 L C 2.243 179.132 176.870 0.031 0.000 1.077 279 L CA 1.500 56.400 54.840 0.100 0.000 0.747 279 L CB -0.190 41.960 42.059 0.152 0.000 0.896 279 L HN 0.342 nan 8.230 nan 0.000 0.432 280 M N -1.586 118.055 119.600 0.069 0.000 2.117 280 M HA -0.202 4.278 4.480 0.000 0.000 0.262 280 M C 2.215 178.607 176.300 0.154 0.000 1.065 280 M CA 1.327 56.698 55.300 0.117 0.000 1.114 280 M CB -0.300 32.396 32.600 0.160 0.000 1.361 280 M HN 0.089 nan 8.290 nan 0.000 0.408 281 V N 0.865 120.828 119.914 0.081 0.000 2.255 281 V HA -0.286 3.834 4.120 0.000 0.000 0.247 281 V C 2.198 178.274 176.094 -0.031 0.000 1.051 281 V CA 1.923 64.241 62.300 0.029 0.000 1.018 281 V CB -0.563 31.254 31.823 -0.011 0.000 0.641 281 V HN 0.398 nan 8.190 nan 0.000 0.445 282 I N 0.690 121.217 120.570 -0.072 0.000 2.118 282 I HA -0.235 3.935 4.170 0.000 0.000 0.241 282 I C 2.647 178.685 176.117 -0.132 0.000 1.070 282 I CA 2.006 63.225 61.300 -0.136 0.000 1.327 282 I CB -1.062 36.812 38.000 -0.209 0.000 1.034 282 I HN 0.400 nan 8.210 nan 0.000 0.405 283 G N -0.300 108.414 108.800 -0.144 0.000 2.476 283 G HA2 -0.282 3.678 3.960 0.000 0.000 0.218 283 G HA3 -0.282 3.678 3.960 0.000 0.000 0.218 283 G C 1.495 176.237 174.900 -0.263 0.000 1.164 283 G CA 0.979 45.936 45.100 -0.239 0.000 0.768 283 G HN 0.303 nan 8.290 nan 0.000 0.560 284 Y N 0.247 120.497 120.300 -0.083 0.000 2.286 284 Y HA 0.112 4.662 4.550 0.000 0.000 0.293 284 Y C 2.701 178.540 175.900 -0.102 0.000 1.124 284 Y CA 1.158 59.212 58.100 -0.077 0.000 1.178 284 Y CB -0.155 38.266 38.460 -0.064 0.000 1.010 284 Y HN 0.310 nan 8.280 nan 0.000 0.536 285 E N 0.029 120.207 120.200 -0.037 0.000 2.016 285 E HA -0.180 4.170 4.350 0.000 0.000 0.190 285 E C 1.049 177.567 176.600 -0.136 0.000 0.985 285 E CA 1.569 57.829 56.400 -0.234 0.000 0.802 285 E CB 0.052 29.488 29.700 -0.440 0.000 0.762 285 E HN 0.388 nan 8.360 nan 0.000 0.448 286 D N -0.714 119.619 120.400 -0.113 0.000 2.355 286 D HA 0.041 4.681 4.640 0.000 0.000 0.206 286 D C 1.661 177.932 176.300 -0.049 0.000 1.010 286 D CA 0.265 54.221 54.000 -0.072 0.000 0.875 286 D CB 0.500 41.243 40.800 -0.095 0.000 0.966 286 D HN 0.188 nan 8.370 nan 0.000 0.512 287 I N 0.345 120.874 120.570 -0.069 0.000 2.726 287 I HA 0.143 4.313 4.170 0.000 0.000 0.243 287 I C 1.931 178.025 176.117 -0.038 0.000 1.082 287 I CA 0.953 62.213 61.300 -0.066 0.000 1.447 287 I CB -0.563 37.373 38.000 -0.107 0.000 1.250 287 I HN 0.084 nan 8.210 nan 0.000 0.453 288 G N 1.136 109.907 108.800 -0.049 0.000 2.629 288 G HA2 -0.352 3.608 3.960 0.000 0.000 0.313 288 G HA3 -0.352 3.608 3.960 0.000 0.000 0.313 288 G C 0.943 175.850 174.900 0.012 0.000 1.217 288 G CA 0.640 45.752 45.100 0.020 0.000 0.994 288 G HN 0.330 nan 8.290 nan 0.000 0.549 289 L N 2.569 123.831 121.223 0.065 0.000 2.551 289 L HA 0.213 4.553 4.340 0.000 0.000 0.228 289 L C 3.049 179.976 176.870 0.096 0.000 1.153 289 L CA 0.990 55.889 54.840 0.098 0.000 0.851 289 L CB -0.736 41.422 42.059 0.164 0.000 0.959 289 L HN 0.658 nan 8.230 nan 0.000 0.451 290 G N 0.129 108.958 108.800 0.049 0.000 2.418 290 G HA2 -0.244 3.716 3.960 0.000 0.000 0.217 290 G HA3 -0.244 3.716 3.960 0.000 0.000 0.217 290 G C 0.754 175.656 174.900 0.004 0.000 1.158 290 G CA 0.584 45.705 45.100 0.034 0.000 0.771 290 G HN 0.368 nan 8.290 nan 0.000 0.545 291 N N -0.776 117.889 118.700 -0.058 0.000 2.824 291 N HA 0.242 4.983 4.740 0.000 0.000 0.224 291 N C -2.346 173.053 175.510 -0.185 0.000 1.418 291 N CA -1.226 51.757 53.050 -0.112 0.000 0.743 291 N CB 1.543 39.980 38.487 -0.083 0.000 1.395 291 N HN -0.163 nan 8.380 nan 0.000 0.548 292 P HA -0.028 nan 4.420 nan 0.000 0.218 292 P C 1.072 178.234 177.300 -0.229 0.000 1.149 292 P CA 0.993 63.932 63.100 -0.269 0.000 0.817 292 P CB 0.398 31.847 31.700 -0.418 0.000 0.785 293 A N 0.040 122.721 122.820 -0.232 0.000 1.930 293 A HA -0.037 4.283 4.320 0.000 0.000 0.217 293 A C 2.309 179.812 177.584 -0.136 0.000 1.175 293 A CA 1.865 53.811 52.037 -0.152 0.000 0.627 293 A CB -1.487 17.440 19.000 -0.122 0.000 0.815 293 A HN 0.199 nan 8.150 nan 0.000 0.443 294 A N -0.130 122.602 122.820 -0.146 0.000 1.930 294 A HA 0.229 4.549 4.320 0.000 0.000 0.217 294 A C 2.475 179.938 177.584 -0.201 0.000 1.175 294 A CA 1.818 53.772 52.037 -0.139 0.000 0.627 294 A CB -0.924 18.005 19.000 -0.117 0.000 0.815 294 A HN 0.984 nan 8.150 nan 0.000 0.443 295 A N -0.046 122.602 122.820 -0.287 0.000 1.902 295 A HA 0.151 4.471 4.320 0.000 0.000 0.217 295 A C 2.468 179.711 177.584 -0.568 0.000 1.181 295 A CA 2.063 53.779 52.037 -0.536 0.000 0.623 295 A CB -0.925 17.675 19.000 -0.666 0.000 0.818 295 A HN 1.026 nan 8.150 nan 0.000 0.443 296 A N -0.454 122.191 122.820 -0.291 0.000 1.969 296 A HA -0.092 4.228 4.320 0.000 0.000 0.218 296 A C 2.181 179.725 177.584 -0.066 0.000 1.169 296 A CA 1.231 53.213 52.037 -0.092 0.000 0.635 296 A CB -0.406 18.579 19.000 -0.024 0.000 0.810 296 A HN 0.525 nan 8.150 nan 0.000 0.445 297 R N -0.269 120.175 120.500 -0.093 0.000 2.189 297 R HA -0.089 4.251 4.340 0.000 0.000 0.223 297 R C 2.341 178.611 176.300 -0.050 0.000 1.092 297 R CA 1.550 57.616 56.100 -0.058 0.000 0.989 297 R CB -0.595 29.671 30.300 -0.057 0.000 0.876 297 R HN 0.795 nan 8.270 nan 0.000 0.457 298 T N -1.461 113.042 114.554 -0.085 0.000 2.720 298 T HA -0.101 4.249 4.350 0.000 0.000 0.268 298 T C 2.008 176.708 174.700 -0.001 0.000 1.037 298 T CA 1.410 63.477 62.100 -0.055 0.000 1.144 298 T CB -0.491 68.318 68.868 -0.100 0.000 0.864 298 T HN -0.021 nan 8.240 nan 0.000 0.444 299 V N 2.749 122.676 119.914 0.023 0.000 2.343 299 V HA -0.167 3.953 4.120 0.000 0.000 0.247 299 V C 2.588 178.701 176.094 0.032 0.000 1.051 299 V CA 2.116 64.450 62.300 0.057 0.000 1.036 299 V CB -1.176 30.705 31.823 0.097 0.000 0.654 299 V HN 0.481 nan 8.190 nan 0.000 0.451 300 N N 0.967 119.677 118.700 0.018 0.000 2.069 300 N HA -0.145 4.595 4.740 0.000 0.000 0.191 300 N C 1.885 177.401 175.510 0.010 0.000 1.031 300 N CA 1.667 54.723 53.050 0.011 0.000 0.852 300 N CB -0.534 37.955 38.487 0.003 0.000 1.018 300 N HN 0.479 nan 8.380 nan 0.000 0.423 301 A N 0.339 123.163 122.820 0.007 0.000 1.933 301 A HA -0.082 4.238 4.320 0.000 0.000 0.218 301 A C 2.346 179.940 177.584 0.016 0.000 1.175 301 A CA 1.188 53.230 52.037 0.009 0.000 0.628 301 A CB -0.814 18.191 19.000 0.008 0.000 0.814 301 A HN 0.126 nan 8.150 nan 0.000 0.444 302 V N 0.101 120.028 119.914 0.022 0.000 2.343 302 V HA -0.248 3.872 4.120 0.000 0.000 0.247 302 V C 2.560 178.667 176.094 0.021 0.000 1.051 302 V CA 1.940 64.256 62.300 0.027 0.000 1.036 302 V CB -0.715 31.131 31.823 0.038 0.000 0.654 302 V HN 0.578 nan 8.190 nan 0.000 0.451 303 L N 0.006 121.241 121.223 0.020 0.000 2.083 303 L HA -0.164 4.176 4.340 0.000 0.000 0.209 303 L C 2.724 179.601 176.870 0.011 0.000 1.083 303 L CA 1.548 56.397 54.840 0.015 0.000 0.752 303 L CB -0.823 41.245 42.059 0.015 0.000 0.899 303 L HN 0.362 nan 8.230 nan 0.000 0.433 304 A N 0.121 122.947 122.820 0.010 0.000 1.877 304 A HA -0.183 4.137 4.320 0.000 0.000 0.216 304 A C 2.554 180.142 177.584 0.006 0.000 1.186 304 A CA 1.801 53.842 52.037 0.007 0.000 0.620 304 A CB -0.758 18.246 19.000 0.006 0.000 0.822 304 A HN 0.395 nan 8.150 nan 0.000 0.443 305 A N -0.193 122.632 122.820 0.008 0.000 1.902 305 A HA -0.192 4.128 4.320 0.000 0.000 0.217 305 A C 1.908 179.494 177.584 0.004 0.000 1.181 305 A CA 1.729 53.770 52.037 0.006 0.000 0.623 305 A CB -0.590 18.416 19.000 0.010 0.000 0.818 305 A HN 0.648 nan 8.150 nan 0.000 0.443 306 E N -0.189 120.015 120.200 0.007 0.000 2.085 306 E HA -0.205 4.145 4.350 0.000 0.000 0.194 306 E C 2.015 178.616 176.600 0.003 0.000 0.994 306 E CA 1.510 57.913 56.400 0.005 0.000 0.801 306 E CB -0.161 29.543 29.700 0.008 0.000 0.743 306 E HN 0.598 nan 8.360 nan 0.000 0.453 307 K N 0.191 120.593 120.400 0.004 0.000 2.217 307 K HA -0.045 4.275 4.320 0.000 0.000 0.202 307 K C 2.020 178.620 176.600 0.001 0.000 1.051 307 K CA 0.676 56.964 56.287 0.002 0.000 0.952 307 K CB 0.138 32.640 32.500 0.003 0.000 0.736 307 K HN 0.110 nan 8.250 nan 0.000 0.453 308 L N -0.329 120.895 121.223 0.000 0.000 2.221 308 L HA 0.131 4.471 4.340 0.000 0.000 0.202 308 L C 0.999 177.867 176.870 -0.003 0.000 1.074 308 L CA 0.292 55.131 54.840 -0.001 0.000 0.795 308 L CB -0.428 41.631 42.059 -0.001 0.000 0.960 308 L HN 0.311 nan 8.230 nan 0.000 0.458 309 G N 0.645 109.442 108.800 -0.004 0.000 2.846 309 G HA2 -0.252 3.708 3.960 0.000 0.000 0.660 309 G HA3 -0.252 3.708 3.960 0.000 0.000 0.660 309 G C -0.573 174.322 174.900 -0.009 0.000 1.464 309 G CA -0.747 44.349 45.100 -0.007 0.000 0.891 309 G HN 0.065 nan 8.290 nan 0.000 0.552 310 L N 1.837 123.052 121.223 -0.013 0.000 2.417 310 L HA 0.298 4.638 4.340 0.000 0.000 0.268 310 L C 0.090 176.951 176.870 -0.014 0.000 1.158 310 L CA -1.085 53.745 54.840 -0.016 0.000 0.819 310 L CB 0.989 43.034 42.059 -0.022 0.000 1.112 310 L HN 0.665 nan 8.230 nan 0.000 0.458 311 P HA -0.020 nan 4.420 nan 0.000 0.230 311 P C 0.852 178.145 177.300 -0.012 0.000 1.168 311 P CA 0.688 63.779 63.100 -0.015 0.000 0.793 311 P CB 0.404 32.096 31.700 -0.014 0.000 0.851 312 E N 0.516 120.710 120.200 -0.009 0.000 2.204 312 E HA -0.043 4.307 4.350 0.000 0.000 0.194 312 E C 2.126 178.723 176.600 -0.005 0.000 0.989 312 E CA 0.916 57.312 56.400 -0.006 0.000 0.824 312 E CB -0.462 29.236 29.700 -0.005 0.000 0.756 312 E HN 0.230 nan 8.360 nan 0.000 0.477 313 A N 1.837 124.653 122.820 -0.006 0.000 2.076 313 A HA -0.248 4.072 4.320 0.000 0.000 0.220 313 A C 2.056 179.638 177.584 -0.005 0.000 1.160 313 A CA 1.586 53.620 52.037 -0.004 0.000 0.653 313 A CB -0.642 18.355 19.000 -0.006 0.000 0.801 313 A HN 0.278 nan 8.150 nan 0.000 0.455 314 R N -0.087 120.408 120.500 -0.010 0.000 2.189 314 R HA -0.023 4.317 4.340 0.000 0.000 0.223 314 R C 1.576 177.875 176.300 -0.001 0.000 1.092 314 R CA 1.593 57.687 56.100 -0.011 0.000 0.989 314 R CB -0.653 29.635 30.300 -0.019 0.000 0.876 314 R HN 0.492 nan 8.270 nan 0.000 0.457 315 I N 2.126 122.696 120.570 0.000 0.000 2.162 315 I HA -0.112 4.058 4.170 0.000 0.000 0.238 315 I C -0.497 175.625 176.117 0.008 0.000 1.076 315 I CA 0.625 61.928 61.300 0.004 0.000 1.353 315 I CB -1.243 36.758 38.000 0.001 0.000 1.063 315 I HN 0.116 nan 8.210 nan 0.000 0.408 316 P HA -0.172 nan 4.420 nan 0.000 0.216 316 P C 2.001 179.312 177.300 0.018 0.000 1.150 316 P CA 1.669 64.775 63.100 0.010 0.000 0.837 316 P CB -0.118 31.587 31.700 0.009 0.000 0.786 317 L N -0.562 120.675 121.223 0.024 0.000 2.012 317 L HA -0.181 4.159 4.340 0.000 0.000 0.210 317 L C 2.759 179.665 176.870 0.060 0.000 1.073 317 L CA 1.833 56.700 54.840 0.046 0.000 0.748 317 L CB -1.420 40.663 42.059 0.040 0.000 0.891 317 L HN -0.040 nan 8.230 nan 0.000 0.431 318 A N -0.043 122.802 122.820 0.042 0.000 1.908 318 A HA -0.245 4.075 4.320 0.000 0.000 0.218 318 A C 1.896 179.503 177.584 0.037 0.000 1.181 318 A CA 2.105 54.169 52.037 0.046 0.000 0.627 318 A CB -0.556 18.460 19.000 0.028 0.000 0.818 318 A HN 0.364 nan 8.150 nan 0.000 0.445 319 D N -0.718 119.696 120.400 0.023 0.000 2.097 319 D HA -0.129 4.512 4.640 0.000 0.000 0.195 319 D C 2.026 178.331 176.300 0.009 0.000 0.989 319 D CA 1.578 55.586 54.000 0.013 0.000 0.827 319 D CB -0.591 40.212 40.800 0.006 0.000 0.966 319 D HN 0.256 nan 8.370 nan 0.000 0.456 320 V N 0.110 120.030 119.914 0.011 0.000 2.453 320 V HA -0.159 3.961 4.120 0.000 0.000 0.247 320 V C 2.173 178.267 176.094 0.000 0.000 1.048 320 V CA 1.166 63.465 62.300 -0.003 0.000 1.049 320 V CB -0.200 31.618 31.823 -0.008 0.000 0.672 320 V HN 0.017 nan 8.190 nan 0.000 0.457 321 V N 0.209 120.145 119.914 0.037 0.000 2.287 321 V HA -0.222 3.898 4.120 0.000 0.000 0.248 321 V C 2.584 178.687 176.094 0.016 0.000 1.053 321 V CA 2.332 64.660 62.300 0.047 0.000 1.027 321 V CB -0.537 31.375 31.823 0.149 0.000 0.646 321 V HN 0.482 nan 8.190 nan 0.000 0.447 322 V N 0.313 120.240 119.914 0.022 0.000 2.343 322 V HA -0.279 3.841 4.120 0.000 0.000 0.247 322 V C 2.388 178.478 176.094 -0.006 0.000 1.051 322 V CA 2.337 64.643 62.300 0.011 0.000 1.036 322 V CB -0.729 31.102 31.823 0.014 0.000 0.654 322 V HN 0.612 nan 8.190 nan 0.000 0.451 323 D N 0.174 120.566 120.400 -0.014 0.000 2.097 323 D HA -0.150 4.490 4.640 0.000 0.000 0.195 323 D C 2.070 178.345 176.300 -0.041 0.000 0.989 323 D CA 1.496 55.480 54.000 -0.027 0.000 0.827 323 D CB -0.195 40.585 40.800 -0.032 0.000 0.966 323 D HN 0.374 nan 8.370 nan 0.000 0.456 324 L N -0.242 120.949 121.223 -0.053 0.000 2.056 324 L HA -0.179 4.161 4.340 0.000 0.000 0.207 324 L C 2.862 179.694 176.870 -0.064 0.000 1.078 324 L CA 0.806 55.601 54.840 -0.075 0.000 0.749 324 L CB -0.458 41.540 42.059 -0.102 0.000 0.901 324 L HN 0.215 nan 8.230 nan 0.000 0.433 325 C N -0.027 119.243 119.300 -0.049 0.000 2.413 325 C HA -0.170 4.290 4.460 0.000 0.000 0.276 325 C C 2.423 177.399 174.990 -0.024 0.000 1.248 325 C CA 0.738 59.735 59.018 -0.035 0.000 1.742 325 C CB -0.776 26.956 27.740 -0.014 0.000 2.017 325 C HN 0.437 nan 8.230 nan 0.000 0.481 326 L N -0.116 121.095 121.223 -0.020 0.000 2.640 326 L HA 0.137 4.477 4.340 0.000 0.000 0.230 326 L C 0.786 177.646 176.870 -0.016 0.000 1.123 326 L CA 0.030 54.862 54.840 -0.014 0.000 0.900 326 L CB -0.271 41.783 42.059 -0.008 0.000 1.146 326 L HN 0.108 nan 8.230 nan 0.000 0.484 327 S N 0.182 115.867 115.700 -0.026 0.000 2.610 327 S HA 0.347 4.817 4.470 0.000 0.000 0.273 327 S C -2.221 172.366 174.600 -0.021 0.000 1.274 327 S CA -1.026 57.158 58.200 -0.027 0.000 1.023 327 S CB 1.012 64.186 63.200 -0.044 0.000 0.962 327 S HN -0.091 nan 8.310 nan 0.000 0.523 328 P HA 0.083 nan 4.420 nan 0.000 0.264 328 P C -0.777 176.520 177.300 -0.006 0.000 1.183 328 P CA -0.013 63.087 63.100 -0.001 0.000 0.763 328 P CB 0.336 32.045 31.700 0.015 0.000 0.807 329 K N 1.708 122.107 120.400 -0.002 0.000 2.183 329 K HA 0.537 4.857 4.320 0.000 0.000 0.274 329 K C -0.116 176.494 176.600 0.017 0.000 1.009 329 K CA -0.243 56.043 56.287 -0.002 0.000 0.888 329 K CB 1.417 33.913 32.500 -0.006 0.000 1.078 329 K HN 0.259 nan 8.250 nan 0.000 0.459 330 S N 1.956 117.671 115.700 0.026 0.000 2.668 330 S HA 0.210 4.680 4.470 0.000 0.000 0.277 330 S C -0.023 174.625 174.600 0.080 0.000 1.170 330 S CA -0.771 57.462 58.200 0.055 0.000 0.994 330 S CB 0.362 63.607 63.200 0.074 0.000 1.051 330 S HN 0.650 nan 8.310 nan 0.000 0.484 331 N N 3.086 121.851 118.700 0.108 0.000 2.203 331 N HA 0.010 4.750 4.740 0.000 0.000 0.207 331 N C 1.349 176.982 175.510 0.205 0.000 1.130 331 N CA 0.575 53.742 53.050 0.196 0.000 0.861 331 N CB -0.102 38.529 38.487 0.240 0.000 1.005 331 N HN 0.505 nan 8.380 nan 0.000 0.507 332 S N 0.224 116.016 115.700 0.152 0.000 2.370 332 S HA -0.095 4.375 4.470 0.000 0.000 0.226 332 S C 2.026 176.771 174.600 0.241 0.000 1.033 332 S CA 0.998 59.288 58.200 0.150 0.000 1.011 332 S CB -0.637 62.637 63.200 0.123 0.000 0.852 332 S HN 0.403 nan 8.310 nan 0.000 0.457 333 A N 0.749 123.716 122.820 0.245 0.000 1.897 333 A HA 0.075 4.395 4.320 0.000 0.000 0.215 333 A C 2.073 179.743 177.584 0.144 0.000 1.181 333 A CA 1.287 53.420 52.037 0.160 0.000 0.620 333 A CB -1.239 17.806 19.000 0.075 0.000 0.821 333 A HN 0.693 nan 8.150 nan 0.000 0.443 334 Y N 0.391 120.719 120.300 0.047 0.000 2.128 334 Y HA -0.222 4.328 4.550 0.000 0.000 0.284 334 Y C 2.142 178.054 175.900 0.020 0.000 1.154 334 Y CA 2.182 60.297 58.100 0.024 0.000 1.149 334 Y CB -0.295 38.181 38.460 0.027 0.000 0.976 334 Y HN 0.213 nan 8.280 nan 0.000 0.505 335 M N -0.073 119.396 119.600 -0.219 0.000 2.319 335 M HA -0.031 4.449 4.480 0.000 0.000 0.265 335 M C 2.380 178.604 176.300 -0.126 0.000 1.068 335 M CA 1.283 56.404 55.300 -0.298 0.000 1.118 335 M CB -1.334 31.175 32.600 -0.152 0.000 1.395 335 M HN 0.513 nan 8.290 nan 0.000 0.435 336 A N 0.357 123.175 122.820 -0.003 0.000 1.898 336 A HA -0.124 4.196 4.320 0.000 0.000 0.216 336 A C 2.160 179.722 177.584 -0.037 0.000 1.181 336 A CA 1.140 53.222 52.037 0.075 0.000 0.620 336 A CB -0.719 18.405 19.000 0.207 0.000 0.819 336 A HN 0.414 nan 8.150 nan 0.000 0.442 337 L N -0.205 120.973 121.223 -0.075 0.000 2.109 337 L HA -0.083 4.257 4.340 0.000 0.000 0.207 337 L C 1.462 178.220 176.870 -0.187 0.000 1.086 337 L CA 2.267 57.028 54.840 -0.131 0.000 0.760 337 L CB -0.526 41.493 42.059 -0.067 0.000 0.910 337 L HN 0.266 nan 8.230 nan 0.000 0.437 338 D N -0.048 120.235 120.400 -0.195 0.000 2.178 338 D HA -0.102 4.538 4.640 0.000 0.000 0.202 338 D C 2.211 178.402 176.300 -0.181 0.000 0.974 338 D CA 1.346 55.227 54.000 -0.200 0.000 0.841 338 D CB -0.078 40.552 40.800 -0.283 0.000 0.953 338 D HN 0.493 nan 8.370 nan 0.000 0.478 339 A N 0.686 123.403 122.820 -0.171 0.000 1.969 339 A HA 0.011 4.331 4.320 0.000 0.000 0.218 339 A C 2.248 179.629 177.584 -0.338 0.000 1.169 339 A CA 1.850 53.817 52.037 -0.117 0.000 0.635 339 A CB -0.455 18.582 19.000 0.062 0.000 0.810 339 A HN 0.226 nan 8.150 nan 0.000 0.445 340 A N -0.512 121.895 122.820 -0.688 0.000 1.929 340 A HA 0.109 4.429 4.320 0.000 0.000 0.216 340 A C 2.101 179.445 177.584 -0.400 0.000 1.176 340 A CA 1.179 52.628 52.037 -0.980 0.000 0.628 340 A CB -0.451 17.986 19.000 -0.938 0.000 0.816 340 A HN 0.440 nan 8.150 nan 0.000 0.444 341 L N -0.756 120.313 121.223 -0.257 0.000 2.093 341 L HA -0.147 4.193 4.340 0.000 0.000 0.208 341 L C 3.055 179.863 176.870 -0.103 0.000 1.085 341 L CA 0.881 55.635 54.840 -0.145 0.000 0.755 341 L CB -0.394 41.599 42.059 -0.110 0.000 0.904 341 L HN 0.435 nan 8.230 nan 0.000 0.435 342 A N -0.164 122.594 122.820 -0.103 0.000 1.902 342 A HA -0.255 4.065 4.320 0.000 0.000 0.217 342 A C 1.892 179.459 177.584 -0.028 0.000 1.181 342 A CA 2.091 54.095 52.037 -0.055 0.000 0.623 342 A CB -0.558 18.417 19.000 -0.042 0.000 0.818 342 A HN 0.330 nan 8.150 nan 0.000 0.443 343 D N -0.359 120.026 120.400 -0.025 0.000 2.178 343 D HA -0.087 4.553 4.640 0.000 0.000 0.201 343 D C 1.705 178.011 176.300 0.011 0.000 0.980 343 D CA 0.970 54.987 54.000 0.028 0.000 0.842 343 D CB -0.216 40.648 40.800 0.107 0.000 0.948 343 D HN 0.525 nan 8.370 nan 0.000 0.472 344 I N 0.071 120.628 120.570 -0.022 0.000 2.333 344 I HA -0.121 4.049 4.170 0.000 0.000 0.246 344 I C 2.302 178.411 176.117 -0.014 0.000 1.106 344 I CA 0.728 62.018 61.300 -0.017 0.000 1.411 344 I CB 0.076 38.055 38.000 -0.034 0.000 1.082 344 I HN -0.156 nan 8.210 nan 0.000 0.420 345 R N 0.524 121.012 120.500 -0.021 0.000 2.148 345 R HA -0.121 4.219 4.340 0.000 0.000 0.227 345 R C 1.589 177.884 176.300 -0.008 0.000 1.103 345 R CA 1.022 57.112 56.100 -0.017 0.000 0.983 345 R CB -0.145 30.142 30.300 -0.022 0.000 0.874 345 R HN 0.384 nan 8.270 nan 0.000 0.451 346 E N -0.534 119.664 120.200 -0.003 0.000 2.489 346 E HA 0.065 4.416 4.350 0.000 0.000 0.193 346 E C 0.583 177.187 176.600 0.008 0.000 1.057 346 E CA 0.290 56.692 56.400 0.003 0.000 0.866 346 E CB 0.589 30.294 29.700 0.009 0.000 0.916 346 E HN 0.474 nan 8.360 nan 0.000 0.500 347 G N 1.985 110.789 108.800 0.007 0.000 2.160 347 G HA2 -0.361 3.599 3.960 0.000 0.000 0.251 347 G HA3 -0.361 3.599 3.960 0.000 0.000 0.251 347 G C 0.694 175.604 174.900 0.017 0.000 1.008 347 G CA 0.634 45.740 45.100 0.009 0.000 0.724 347 G HN 0.277 nan 8.290 nan 0.000 0.514 348 K N -0.111 120.304 120.400 0.025 0.000 2.444 348 K HA 0.485 4.805 4.320 0.000 0.000 0.193 348 K C 1.594 178.221 176.600 0.045 0.000 1.024 348 K CA 0.503 56.812 56.287 0.037 0.000 1.077 348 K CB 0.396 32.925 32.500 0.049 0.000 0.833 348 K HN 0.612 nan 8.250 nan 0.000 0.517 349 A N 0.950 123.794 122.820 0.039 0.000 2.322 349 A HA 0.554 4.874 4.320 0.000 0.000 0.269 349 A C 0.625 178.228 177.584 0.031 0.000 1.094 349 A CA -0.114 51.948 52.037 0.042 0.000 0.807 349 A CB 0.583 19.601 19.000 0.031 0.000 1.047 349 A HN 0.277 nan 8.150 nan 0.000 0.487 350 G N -0.375 108.445 108.800 0.033 0.000 3.039 350 G HA2 0.535 4.495 3.960 0.000 0.000 0.159 350 G HA3 0.535 4.495 3.960 0.000 0.000 0.159 350 G C -0.936 173.973 174.900 0.016 0.000 1.284 350 G CA -0.338 44.776 45.100 0.024 0.000 0.996 350 G HN 0.627 nan 8.290 nan 0.000 0.592 351 D N -0.547 119.860 120.400 0.012 0.000 2.272 351 D HA 0.416 5.056 4.640 0.000 0.000 0.247 351 D C 0.045 176.344 176.300 -0.001 0.000 0.990 351 D CA -0.298 53.704 54.000 0.003 0.000 0.931 351 D CB 2.217 43.017 40.800 0.001 0.000 1.195 351 D HN 0.031 nan 8.370 nan 0.000 0.477 352 V N 3.099 123.005 119.914 -0.014 0.000 2.493 352 V HA 0.064 4.184 4.120 0.000 0.000 0.292 352 V C -1.909 174.153 176.094 -0.053 0.000 1.016 352 V CA -0.872 61.408 62.300 -0.033 0.000 1.097 352 V CB 0.101 31.899 31.823 -0.041 0.000 0.947 352 V HN 0.379 nan 8.190 nan 0.000 0.479 353 P HA 0.031 nan 4.420 nan 0.000 0.265 353 P C 0.674 177.870 177.300 -0.173 0.000 1.187 353 P CA 0.032 63.058 63.100 -0.123 0.000 0.766 353 P CB 0.506 32.070 31.700 -0.226 0.000 0.820 354 D N 1.219 121.598 120.400 -0.035 0.000 2.149 354 D HA -0.188 4.452 4.640 0.000 0.000 0.198 354 D C 1.580 177.890 176.300 0.016 0.000 0.990 354 D CA 1.389 55.393 54.000 0.007 0.000 0.839 354 D CB -0.236 40.600 40.800 0.060 0.000 0.948 354 D HN 0.641 nan 8.370 nan 0.000 0.460 355 H N -0.069 119.025 119.070 0.040 0.000 2.546 355 H HA 0.024 4.580 4.556 0.000 0.000 0.277 355 H C 1.934 177.313 175.328 0.085 0.000 1.004 355 H CA 0.384 56.479 56.048 0.079 0.000 1.231 355 H CB -0.391 29.427 29.762 0.092 0.000 1.382 355 H HN 0.202 nan 8.280 nan 0.000 0.580 356 L N 0.393 121.426 121.223 -0.317 0.000 2.554 356 L HA 0.195 4.535 4.340 0.000 0.000 0.225 356 L C 1.031 177.813 176.870 -0.146 0.000 1.104 356 L CA -0.133 54.578 54.840 -0.214 0.000 0.866 356 L CB 0.103 42.036 42.059 -0.210 0.000 1.047 356 L HN -0.008 nan 8.230 nan 0.000 0.468 357 R N 0.674 121.112 120.500 -0.103 0.000 2.774 357 R HA 0.025 4.365 4.340 0.000 0.000 0.269 357 R C -0.118 176.156 176.300 -0.044 0.000 1.068 357 R CA -0.375 55.691 56.100 -0.056 0.000 1.180 357 R CB 0.325 30.609 30.300 -0.027 0.000 1.077 357 R HN -0.141 nan 8.270 nan 0.000 0.513 358 D N 0.330 120.734 120.400 0.006 0.000 2.358 358 D HA -0.022 4.618 4.640 0.000 0.000 0.258 358 D C 0.818 177.151 176.300 0.055 0.000 1.223 358 D CA 0.203 54.241 54.000 0.063 0.000 0.886 358 D CB 0.912 41.834 40.800 0.203 0.000 1.120 358 D HN 0.488 nan 8.370 nan 0.000 0.482 359 S N 3.467 119.112 115.700 -0.092 0.000 2.453 359 S HA -0.160 4.310 4.470 0.000 0.000 0.231 359 S C 1.557 176.055 174.600 -0.170 0.000 1.005 359 S CA 0.564 58.674 58.200 -0.150 0.000 0.949 359 S CB -0.302 62.762 63.200 -0.227 0.000 0.774 359 S HN 0.593 nan 8.310 nan 0.000 0.510 360 H N 0.029 119.096 119.070 -0.005 0.000 2.491 360 H HA 0.185 4.741 4.556 0.000 0.000 0.290 360 H C 0.089 175.254 175.328 -0.271 0.000 1.050 360 H CA 0.847 56.806 56.048 -0.147 0.000 1.309 360 H CB -0.165 29.464 29.762 -0.221 0.000 1.392 360 H HN 0.511 nan 8.280 nan 0.000 0.554 369 R N 0.913 121.417 120.500 0.007 0.000 2.532 369 R HA 0.888 5.228 4.340 0.000 0.000 0.272 369 R C 0.558 176.855 176.300 -0.005 0.000 1.032 369 R CA -0.246 55.855 56.100 0.002 0.000 1.089 369 R CB 1.315 31.614 30.300 -0.002 0.000 1.098 369 R HN 0.588 nan 8.270 nan 0.000 0.526 370 G N -0.497 108.298 108.800 -0.008 0.000 2.346 370 G HA2 -0.170 3.790 3.960 0.000 0.000 0.294 370 G HA3 -0.170 3.790 3.960 0.000 0.000 0.294 370 G C -0.137 174.753 174.900 -0.017 0.000 1.294 370 G CA -0.380 44.708 45.100 -0.021 0.000 0.962 370 G HN 0.431 nan 8.290 nan 0.000 0.508 371 V N 1.125 121.019 119.914 -0.034 0.000 2.759 371 V HA 0.366 4.486 4.120 0.000 0.000 0.256 371 V C 2.065 178.159 176.094 -0.001 0.000 1.080 371 V CA 3.224 65.510 62.300 -0.024 0.000 1.101 371 V CB -1.019 30.779 31.823 -0.041 0.000 0.698 371 V HN 2.826 nan 8.190 nan 0.000 0.477 372 G N -0.980 107.823 108.800 0.005 0.000 2.645 372 G HA2 -0.355 3.605 3.960 0.000 0.000 0.246 372 G HA3 -0.355 3.605 3.960 0.000 0.000 0.246 372 G C -0.377 174.591 174.900 0.113 0.000 1.322 372 G CA 0.225 45.372 45.100 0.078 0.000 0.898 372 G HN 0.846 nan 8.290 nan 0.000 0.573 373 Y N 2.601 122.961 120.300 0.101 0.000 2.569 373 Y HA 0.438 4.988 4.550 0.000 0.000 0.332 373 Y C 1.042 177.028 175.900 0.143 0.000 1.120 373 Y CA 0.465 58.650 58.100 0.142 0.000 1.416 373 Y CB 0.305 38.857 38.460 0.154 0.000 1.210 373 Y HN 0.509 nan 8.280 nan 0.000 0.528 374 Q N 6.115 125.576 119.800 -0.565 0.000 2.257 374 Q HA 0.122 4.462 4.340 0.000 0.000 0.255 374 Q C -1.553 174.030 176.000 -0.695 0.000 0.920 374 Q CA -0.869 54.697 55.803 -0.395 0.000 0.927 374 Q CB 1.782 30.422 28.738 -0.163 0.000 1.229 374 Q HN 0.749 nan 8.270 nan 0.000 0.433 375 Y N 4.688 124.800 120.300 -0.314 0.000 2.454 375 Y HA 0.238 4.788 4.550 0.000 0.000 0.345 375 Y C -2.052 173.865 175.900 0.028 0.000 0.970 375 Y CA -2.561 55.420 58.100 -0.198 0.000 1.204 375 Y CB 1.097 39.500 38.460 -0.095 0.000 1.122 375 Y HN 0.523 nan 8.280 nan 0.000 0.514 376 P HA -0.225 nan 4.420 nan 0.000 0.217 376 P C 1.155 178.343 177.300 -0.187 0.000 1.148 376 P CA 1.844 64.784 63.100 -0.266 0.000 0.828 376 P CB 0.171 31.624 31.700 -0.411 0.000 0.783 377 H N -2.073 116.725 119.070 -0.453 0.000 2.489 377 H HA -0.069 4.487 4.556 0.000 0.000 0.293 377 H C 1.646 176.929 175.328 -0.075 0.000 1.066 377 H CA 1.169 57.023 56.048 -0.323 0.000 1.305 377 H CB -0.829 28.611 29.762 -0.538 0.000 1.386 377 H HN 0.482 nan 8.280 nan 0.000 0.551 378 H N -1.149 118.007 119.070 0.144 0.000 2.546 378 H HA 0.027 4.583 4.556 0.000 0.000 0.277 378 H C 0.080 175.287 175.328 -0.202 0.000 1.004 378 H CA -0.274 55.756 56.048 -0.029 0.000 1.231 378 H CB 0.183 29.849 29.762 -0.160 0.000 1.382 378 H HN 0.065 nan 8.280 nan 0.000 0.580 379 F N 0.360 120.354 119.950 0.073 0.000 2.450 379 F HA 0.133 4.660 4.527 0.000 0.000 0.328 379 F C 0.545 176.359 175.800 0.024 0.000 1.068 379 F CA -1.407 56.606 58.000 0.022 0.000 1.007 379 F CB 0.735 39.712 39.000 -0.039 0.000 1.251 379 F HN -0.084 nan 8.300 nan 0.000 0.492 380 D N 0.791 121.316 120.400 0.208 0.000 2.455 380 D HA 0.048 4.688 4.640 0.000 0.000 0.241 380 D C 0.045 176.412 176.300 0.111 0.000 1.138 380 D CA 0.736 54.801 54.000 0.110 0.000 0.877 380 D CB 0.446 41.273 40.800 0.046 0.000 1.187 380 D HN 0.464 nan 8.370 nan 0.000 0.451 381 Q N 2.280 122.139 119.800 0.099 0.000 2.406 381 Q HA -0.315 4.025 4.340 0.000 0.000 0.236 381 Q C 0.492 176.606 176.000 0.192 0.000 0.799 381 Q CA 0.962 56.844 55.803 0.131 0.000 1.286 381 Q CB -2.371 26.422 28.738 0.092 0.000 1.615 381 Q HN 1.074 nan 8.270 nan 0.000 0.621 382 A N -1.570 121.355 122.820 0.176 0.000 2.640 382 A HA -0.098 4.222 4.320 0.000 0.000 0.300 382 A C -0.256 177.421 177.584 0.154 0.000 1.499 382 A CA 1.896 54.014 52.037 0.135 0.000 0.759 382 A CB -2.090 16.973 19.000 0.106 0.000 1.048 382 A HN 0.594 nan 8.150 nan 0.000 0.450 383 W N -1.073 120.207 121.300 -0.033 0.000 3.138 383 W HA 0.574 5.234 4.660 0.000 0.000 0.331 383 W C -1.233 175.110 176.519 -0.292 0.000 1.166 383 W CA -0.258 57.033 57.345 -0.089 0.000 1.212 383 W CB 1.604 31.102 29.460 0.064 0.000 1.399 383 W HN 0.792 nan 8.180 nan 0.000 0.514 384 V N 6.727 125.793 119.914 -1.413 0.000 2.760 384 V HA 0.407 4.527 4.120 0.000 0.000 0.309 384 V C -0.901 174.024 176.094 -1.947 0.000 1.077 384 V CA -0.887 60.417 62.300 -1.660 0.000 0.910 384 V CB 1.825 32.577 31.823 -1.785 0.000 1.008 384 V HN 0.553 nan 8.190 nan 0.000 0.424 385 N N 5.349 123.137 118.700 -1.520 0.000 2.416 385 N HA 0.185 4.925 4.740 0.000 0.000 0.271 385 N C -0.628 174.533 175.510 -0.581 0.000 1.245 385 N CA 0.646 53.214 53.050 -0.803 0.000 0.940 385 N CB 0.363 38.693 38.487 -0.261 0.000 1.175 385 N HN 0.877 nan 8.380 nan 0.000 0.483 386 Q N 2.015 121.496 119.800 -0.532 0.000 2.353 386 Q HA 0.147 4.487 4.340 0.000 0.000 0.275 386 Q C -1.553 174.073 176.000 -0.622 0.000 1.029 386 Q CA -0.732 54.719 55.803 -0.587 0.000 0.848 386 Q CB 1.479 29.787 28.738 -0.716 0.000 1.390 386 Q HN 0.546 nan 8.270 nan 0.000 0.401 387 Q N 2.560 122.106 119.800 -0.423 0.000 2.296 387 Q HA 0.124 4.464 4.340 0.000 0.000 0.262 387 Q C -0.970 174.878 176.000 -0.254 0.000 0.981 387 Q CA 0.347 56.025 55.803 -0.210 0.000 0.905 387 Q CB 0.543 29.260 28.738 -0.035 0.000 1.186 387 Q HN 0.813 nan 8.270 nan 0.000 0.399 388 Y N 2.421 122.796 120.300 0.124 0.000 2.638 388 Y HA 0.204 4.754 4.550 0.000 0.000 0.275 388 Y C 0.352 176.288 175.900 0.059 0.000 1.122 388 Y CA -0.291 57.864 58.100 0.091 0.000 1.266 388 Y CB 0.535 39.046 38.460 0.085 0.000 1.317 388 Y HN 0.457 nan 8.280 nan 0.000 0.501 389 L N 3.185 124.533 121.223 0.207 0.000 2.485 389 L HA 0.119 4.459 4.340 0.000 0.000 0.275 389 L C -2.128 174.798 176.870 0.093 0.000 1.207 389 L CA -1.709 53.214 54.840 0.140 0.000 0.855 389 L CB 0.158 42.287 42.059 0.117 0.000 1.114 389 L HN -0.103 nan 8.230 nan 0.000 0.485 390 P HA -0.010 nan 4.420 nan 0.000 0.268 390 P C -0.195 177.136 177.300 0.051 0.000 1.208 390 P CA -0.187 62.945 63.100 0.053 0.000 0.777 390 P CB 0.500 32.230 31.700 0.050 0.000 0.875 391 D N 1.227 121.652 120.400 0.042 0.000 2.133 391 D HA -0.190 4.450 4.640 0.000 0.000 0.195 391 D C 1.509 177.829 176.300 0.033 0.000 0.997 391 D CA 1.624 55.646 54.000 0.036 0.000 0.840 391 D CB -0.309 40.510 40.800 0.031 0.000 0.947 391 D HN 0.455 nan 8.370 nan 0.000 0.452 392 K N -0.352 120.068 120.400 0.034 0.000 2.280 392 K HA -0.007 4.313 4.320 0.000 0.000 0.202 392 K C 1.104 177.728 176.600 0.040 0.000 1.047 392 K CA 0.577 56.884 56.287 0.034 0.000 0.942 392 K CB 0.102 32.623 32.500 0.034 0.000 0.739 392 K HN 0.216 nan 8.250 nan 0.000 0.457 393 L N 1.350 122.602 121.223 0.049 0.000 3.110 393 L HA 0.104 4.444 4.340 0.000 0.000 0.266 393 L C 1.593 178.479 176.870 0.027 0.000 1.257 393 L CA -0.361 54.510 54.840 0.051 0.000 1.038 393 L CB 0.364 42.483 42.059 0.101 0.000 1.395 393 L HN -0.009 nan 8.230 nan 0.000 0.566 394 K N -0.106 120.310 120.400 0.026 0.000 2.280 394 K HA -0.108 4.212 4.320 0.000 0.000 0.202 394 K C 0.572 177.174 176.600 0.004 0.000 1.047 394 K CA 1.416 57.717 56.287 0.023 0.000 0.942 394 K CB -0.014 32.501 32.500 0.025 0.000 0.739 394 K HN 0.316 nan 8.250 nan 0.000 0.457 395 N N 0.986 119.679 118.700 -0.011 0.000 2.236 395 N HA 0.109 4.849 4.740 0.000 0.000 0.196 395 N C -0.033 175.435 175.510 -0.070 0.000 1.114 395 N CA 0.336 53.371 53.050 -0.025 0.000 0.859 395 N CB 0.645 39.124 38.487 -0.013 0.000 0.982 395 N HN 0.282 nan 8.380 nan 0.000 0.493 396 A N 0.758 123.502 122.820 -0.127 0.000 2.462 396 A HA 0.188 4.508 4.320 0.000 0.000 0.243 396 A C 0.218 177.568 177.584 -0.389 0.000 1.076 396 A CA 0.246 52.095 52.037 -0.313 0.000 0.773 396 A CB 0.424 19.140 19.000 -0.472 0.000 1.010 396 A HN 0.168 nan 8.150 nan 0.000 0.493 397 Q N 1.191 120.743 119.800 -0.414 0.000 2.337 397 Q HA 0.356 4.696 4.340 0.000 0.000 0.264 397 Q C -1.000 174.877 176.000 -0.205 0.000 1.007 397 Q CA -0.381 55.283 55.803 -0.230 0.000 0.727 397 Q CB 1.222 29.938 28.738 -0.036 0.000 1.256 397 Q HN 0.871 nan 8.270 nan 0.000 0.467 398 Y N 0.523 120.881 120.300 0.097 0.000 2.396 398 Y HA 0.029 4.579 4.550 0.000 0.000 0.292 398 Y C 0.462 176.403 175.900 0.068 0.000 1.128 398 Y CA 0.045 58.185 58.100 0.065 0.000 1.194 398 Y CB 0.195 38.692 38.460 0.062 0.000 1.124 398 Y HN 0.538 nan 8.280 nan 0.000 0.543 399 Y N 3.970 124.299 120.300 0.050 0.000 2.350 399 Y HA 0.329 4.879 4.550 0.000 0.000 0.340 399 Y C -0.447 175.284 175.900 -0.282 0.000 1.006 399 Y CA -1.486 56.523 58.100 -0.151 0.000 1.166 399 Y CB 0.212 38.502 38.460 -0.284 0.000 1.168 399 Y HN 0.156 nan 8.280 nan 0.000 0.502 400 Q N 7.747 127.143 119.800 -0.675 0.000 2.357 400 Q HA 0.451 4.791 4.340 0.000 0.000 0.266 400 Q C -2.902 172.543 176.000 -0.925 0.000 1.021 400 Q CA -2.381 53.024 55.803 -0.663 0.000 0.784 400 Q CB 1.718 30.312 28.738 -0.241 0.000 1.243 400 Q HN 0.445 nan 8.270 nan 0.000 0.465 401 P HA 0.057 nan 4.420 nan 0.000 0.268 401 P C -0.596 176.552 177.300 -0.252 0.000 1.205 401 P CA 0.025 62.702 63.100 -0.706 0.000 0.771 401 P CB 0.789 32.229 31.700 -0.433 0.000 0.858 402 K N 1.678 122.005 120.400 -0.122 0.000 2.245 402 K HA 0.320 4.640 4.320 0.000 0.000 0.234 402 K C 0.001 176.606 176.600 0.009 0.000 1.021 402 K CA -0.548 55.718 56.287 -0.035 0.000 0.898 402 K CB 0.848 33.341 32.500 -0.011 0.000 1.163 402 K HN 0.429 nan 8.250 nan 0.000 0.459 403 D N -1.340 119.070 120.400 0.017 0.000 2.582 403 D HA -0.057 4.583 4.640 0.000 0.000 0.246 403 D C 0.960 177.276 176.300 0.027 0.000 1.334 403 D CA -0.105 53.911 54.000 0.027 0.000 0.805 403 D CB -0.172 40.642 40.800 0.023 0.000 1.087 403 D HN 0.556 nan 8.370 nan 0.000 0.499 404 T N -2.594 111.976 114.554 0.027 0.000 2.881 404 T HA 0.131 4.481 4.350 0.000 0.000 0.270 404 T C 1.140 175.858 174.700 0.031 0.000 1.068 404 T CA 0.904 63.019 62.100 0.024 0.000 1.131 404 T CB -0.157 68.724 68.868 0.021 0.000 0.871 404 T HN 0.250 nan 8.240 nan 0.000 0.479 405 G N -0.683 108.145 108.800 0.047 0.000 2.605 405 G HA2 0.526 4.486 3.960 0.000 0.000 0.296 405 G HA3 0.526 4.486 3.960 0.000 0.000 0.296 405 G C 0.113 175.056 174.900 0.073 0.000 1.304 405 G CA -0.933 44.202 45.100 0.058 0.000 0.941 405 G HN 0.048 nan 8.290 nan 0.000 0.475 406 K N -0.369 120.076 120.400 0.076 0.000 2.211 406 K HA -0.073 4.247 4.320 0.000 0.000 0.203 406 K C 1.605 178.253 176.600 0.080 0.000 1.050 406 K CA 0.878 57.204 56.287 0.065 0.000 0.945 406 K CB -0.065 32.469 32.500 0.056 0.000 0.732 406 K HN 0.551 nan 8.250 nan 0.000 0.451 407 Y N 1.797 122.107 120.300 0.016 0.000 2.133 407 Y HA -0.201 4.349 4.550 0.000 0.000 0.287 407 Y C 2.307 178.223 175.900 0.027 0.000 1.134 407 Y CA 1.640 59.751 58.100 0.018 0.000 1.133 407 Y CB 0.135 38.603 38.460 0.014 0.000 0.987 407 Y HN 0.051 nan 8.280 nan 0.000 0.502 408 E N -0.491 119.828 120.200 0.198 0.000 2.208 408 E HA -0.217 4.133 4.350 0.000 0.000 0.193 408 E C 2.064 178.696 176.600 0.054 0.000 0.988 408 E CA 0.707 57.186 56.400 0.131 0.000 0.828 408 E CB 0.002 29.797 29.700 0.158 0.000 0.763 408 E HN 0.616 nan 8.360 nan 0.000 0.478 409 Q N -0.181 119.641 119.800 0.037 0.000 2.061 409 Q HA -0.212 4.128 4.340 0.000 0.000 0.204 409 Q C 2.150 178.144 176.000 -0.010 0.000 0.984 409 Q CA 1.690 57.504 55.803 0.019 0.000 0.846 409 Q CB -0.149 28.599 28.738 0.017 0.000 0.902 409 Q HN 0.310 nan 8.270 nan 0.000 0.421 410 A N 0.450 123.231 122.820 -0.065 0.000 1.929 410 A HA -0.106 4.214 4.320 0.000 0.000 0.216 410 A C 2.032 179.545 177.584 -0.118 0.000 1.176 410 A CA 0.838 52.810 52.037 -0.108 0.000 0.628 410 A CB -0.524 18.369 19.000 -0.178 0.000 0.816 410 A HN 0.275 nan 8.150 nan 0.000 0.444 411 L N -0.696 120.445 121.223 -0.137 0.000 2.046 411 L HA -0.120 4.220 4.340 0.000 0.000 0.208 411 L C 2.845 179.723 176.870 0.015 0.000 1.077 411 L CA 1.147 55.942 54.840 -0.075 0.000 0.747 411 L CB -0.932 41.108 42.059 -0.032 0.000 0.896 411 L HN 0.487 nan 8.230 nan 0.000 0.432 412 G N -0.718 108.103 108.800 0.036 0.000 2.440 412 G HA2 -0.274 3.686 3.960 0.000 0.000 0.218 412 G HA3 -0.274 3.686 3.960 0.000 0.000 0.218 412 G C 1.514 176.462 174.900 0.081 0.000 1.154 412 G CA 0.464 45.589 45.100 0.041 0.000 0.767 412 G HN 0.381 nan 8.290 nan 0.000 0.552 413 Q N -0.749 119.088 119.800 0.063 0.000 2.119 413 Q HA -0.110 4.230 4.340 0.000 0.000 0.201 413 Q C 2.585 178.553 176.000 -0.054 0.000 0.972 413 Q CA 1.467 57.298 55.803 0.047 0.000 0.847 413 Q CB -0.134 28.602 28.738 -0.004 0.000 0.903 413 Q HN 0.492 nan 8.270 nan 0.000 0.433 414 Q N -0.184 119.559 119.800 -0.095 0.000 2.079 414 Q HA -0.211 4.129 4.340 0.000 0.000 0.200 414 Q C 1.630 177.492 176.000 -0.231 0.000 0.974 414 Q CA 1.499 57.185 55.803 -0.195 0.000 0.840 414 Q CB -0.403 28.251 28.738 -0.140 0.000 0.898 414 Q HN 0.502 nan 8.270 nan 0.000 0.430 415 Y N -0.550 119.602 120.300 -0.247 0.000 2.165 415 Y HA -0.282 4.268 4.550 0.000 0.000 0.286 415 Y C 1.455 177.137 175.900 -0.363 0.000 1.155 415 Y CA 2.027 59.952 58.100 -0.293 0.000 1.164 415 Y CB -0.310 37.981 38.460 -0.282 0.000 0.978 415 Y HN 0.264 nan 8.280 nan 0.000 0.513 416 Y N -0.772 119.440 120.300 -0.148 0.000 2.395 416 Y HA -0.069 4.481 4.550 0.000 0.000 0.293 416 Y C 2.717 178.389 175.900 -0.380 0.000 1.123 416 Y CA 0.858 58.813 58.100 -0.242 0.000 1.227 416 Y CB -0.213 38.187 38.460 -0.101 0.000 1.012 416 Y HN -0.015 nan 8.280 nan 0.000 0.552 417 R N 0.911 121.194 120.500 -0.362 0.000 2.081 417 R HA -0.172 4.168 4.340 0.000 0.000 0.235 417 R C 1.903 177.462 176.300 -1.235 0.000 1.131 417 R CA 1.765 57.418 56.100 -0.745 0.000 0.960 417 R CB -0.428 29.380 30.300 -0.820 0.000 0.856 417 R HN 0.336 nan 8.270 nan 0.000 0.436 418 I N 0.826 120.751 120.570 -1.076 0.000 2.226 418 I HA -0.271 3.899 4.170 0.000 0.000 0.245 418 I C 2.337 178.194 176.117 -0.432 0.000 1.100 418 I CA 1.418 62.179 61.300 -0.897 0.000 1.374 418 I CB -0.183 37.457 38.000 -0.599 0.000 1.057 418 I HN 0.162 nan 8.210 nan 0.000 0.413 419 K N 0.509 120.682 120.400 -0.378 0.000 2.097 419 K HA -0.203 4.117 4.320 0.000 0.000 0.206 419 K C 2.015 178.555 176.600 -0.101 0.000 1.049 419 K CA 1.458 57.628 56.287 -0.195 0.000 0.933 419 K CB -0.091 32.299 32.500 -0.183 0.000 0.717 419 K HN 0.359 nan 8.250 nan 0.000 0.442 420 E N -0.601 119.504 120.200 -0.160 0.000 2.150 420 E HA -0.161 4.189 4.350 0.000 0.000 0.193 420 E C 1.723 178.360 176.600 0.062 0.000 0.985 420 E CA 0.730 57.087 56.400 -0.072 0.000 0.814 420 E CB 0.040 29.670 29.700 -0.116 0.000 0.752 420 E HN 0.359 nan 8.360 nan 0.000 0.466 421 W N 1.354 122.561 121.300 -0.155 0.000 2.358 421 W HA -0.077 4.583 4.660 0.000 0.000 0.303 421 W C 1.669 178.202 176.519 0.024 0.000 1.208 421 W CA 0.709 57.965 57.345 -0.149 0.000 1.274 421 W CB -0.482 28.678 29.460 -0.501 0.000 1.138 421 W HN -0.005 nan 8.180 nan 0.000 0.515 422 K N 0.091 120.658 120.400 0.279 0.000 2.555 422 K HA -0.036 4.284 4.320 0.000 0.000 0.193 422 K C 0.475 177.163 176.600 0.147 0.000 1.032 422 K CA 0.537 56.983 56.287 0.264 0.000 1.004 422 K CB 0.024 32.664 32.500 0.233 0.000 0.804 422 K HN 0.210 nan 8.250 nan 0.000 0.496 423 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 0.047 0.000 0.812 423 E HN 0.000 nan 8.360 nan 0.000 0.440