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_E DATA FIRST_RESID 238 DATA SEQUENCE DAHYDVISAF QKSIRGSDVD AALHYLARLV EAGDLASICR RLMVIGYEDI DATA SEQUENCE GLGNPAAAAR TVNAVLAAEK LGLPEARIPL ADVVVDLCLS PKSNSAYMAL DATA SEQUENCE DAALADIREG KAGDVPDHLR DSHYXXXXXX XRGVGYQYPH HFDQAWVNQQ DATA SEQUENCE YLPDKLKNAQ YYQPKDTGKY EQALGQQYYR IKEWKE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 238 D HA 0.000 nan 4.640 nan 0.000 0.175 238 D C 0.000 176.232 176.300 -0.113 0.000 2.045 238 D CA 0.000 53.968 54.000 -0.053 0.000 0.868 238 D CB 0.000 40.791 40.800 -0.014 0.000 0.688 239 A N 1.397 124.077 122.820 -0.233 0.000 2.366 239 A HA 0.251 4.571 4.320 0.000 0.000 0.249 239 A C 1.149 178.524 177.584 -0.347 0.000 1.084 239 A CA 0.202 51.998 52.037 -0.402 0.000 0.794 239 A CB 0.412 18.856 19.000 -0.926 0.000 1.034 239 A HN 0.801 nan 8.150 nan 0.000 0.491 240 H N 0.683 119.558 119.070 -0.325 0.000 2.353 240 H HA -0.246 4.310 4.556 0.000 0.000 0.300 240 H C 1.500 176.761 175.328 -0.112 0.000 1.090 240 H CA 3.039 58.991 56.048 -0.160 0.000 1.327 240 H CB -0.395 29.325 29.762 -0.070 0.000 1.383 240 H HN 0.872 nan 8.280 nan 0.000 0.508 241 Y N -1.538 118.777 120.300 0.024 0.000 2.421 241 Y HA -0.029 4.521 4.550 0.000 0.000 0.292 241 Y C 1.578 177.436 175.900 -0.069 0.000 1.136 241 Y CA 0.692 58.773 58.100 -0.032 0.000 1.255 241 Y CB -0.269 38.214 38.460 0.038 0.000 0.991 241 Y HN 0.129 nan 8.280 nan 0.000 0.552 242 D N 0.723 121.052 120.400 -0.117 0.000 2.162 242 D HA -0.095 4.545 4.640 0.000 0.000 0.203 242 D C 2.333 178.566 176.300 -0.112 0.000 0.967 242 D CA 1.227 55.195 54.000 -0.052 0.000 0.840 242 D CB -0.111 40.631 40.800 -0.098 0.000 0.972 242 D HN 0.361 nan 8.370 nan 0.000 0.482 243 V N 1.559 121.382 119.914 -0.151 0.000 2.358 243 V HA -0.181 3.939 4.120 0.000 0.000 0.246 243 V C 2.482 178.481 176.094 -0.159 0.000 1.047 243 V CA 0.849 63.070 62.300 -0.133 0.000 1.035 243 V CB -0.114 31.647 31.823 -0.103 0.000 0.658 243 V HN 0.194 nan 8.190 nan 0.000 0.452 244 I N 0.216 120.665 120.570 -0.200 0.000 2.226 244 I HA -0.209 3.961 4.170 0.000 0.000 0.245 244 I C 2.715 178.829 176.117 -0.005 0.000 1.100 244 I CA 2.046 63.283 61.300 -0.106 0.000 1.374 244 I CB -1.006 36.873 38.000 -0.203 0.000 1.057 244 I HN 0.415 nan 8.210 nan 0.000 0.413 245 S N 0.691 116.367 115.700 -0.042 0.000 2.356 245 S HA -0.141 4.329 4.470 0.000 0.000 0.223 245 S C 2.246 176.776 174.600 -0.117 0.000 1.032 245 S CA 1.553 59.727 58.200 -0.044 0.000 1.005 245 S CB -0.135 63.058 63.200 -0.012 0.000 0.867 245 S HN 0.467 nan 8.310 nan 0.000 0.449 246 A N 0.603 123.277 122.820 -0.243 0.000 1.933 246 A HA 0.019 4.339 4.320 0.000 0.000 0.218 246 A C 1.964 179.286 177.584 -0.436 0.000 1.175 246 A CA 1.553 53.289 52.037 -0.502 0.000 0.628 246 A CB -1.066 17.313 19.000 -1.034 0.000 0.814 246 A HN 0.654 nan 8.150 nan 0.000 0.444 247 F N 0.718 120.427 119.950 -0.402 0.000 2.069 247 F HA -0.240 4.287 4.527 0.000 0.000 0.298 247 F C 2.474 178.228 175.800 -0.075 0.000 1.113 247 F CA 2.294 60.222 58.000 -0.120 0.000 1.214 247 F CB -0.739 38.225 39.000 -0.059 0.000 0.978 247 F HN 0.421 nan 8.300 nan 0.000 0.474 248 Q N 0.304 119.995 119.800 -0.182 0.000 2.050 248 Q HA -0.227 4.113 4.340 0.000 0.000 0.202 248 Q C 2.191 178.074 176.000 -0.195 0.000 0.980 248 Q CA 2.076 57.728 55.803 -0.252 0.000 0.840 248 Q CB -0.175 28.486 28.738 -0.130 0.000 0.898 248 Q HN 0.421 nan 8.270 nan 0.000 0.424 249 K N -0.169 120.150 120.400 -0.135 0.000 2.097 249 K HA -0.090 4.230 4.320 0.000 0.000 0.206 249 K C 2.271 178.824 176.600 -0.079 0.000 1.049 249 K CA 1.518 57.747 56.287 -0.096 0.000 0.933 249 K CB -0.015 32.437 32.500 -0.080 0.000 0.717 249 K HN 0.111 nan 8.250 nan 0.000 0.442 250 S N 1.170 116.827 115.700 -0.071 0.000 2.368 250 S HA -0.090 4.380 4.470 0.000 0.000 0.225 250 S C 1.964 176.533 174.600 -0.051 0.000 1.030 250 S CA 1.059 59.259 58.200 -0.001 0.000 0.999 250 S CB -0.237 63.046 63.200 0.139 0.000 0.844 250 S HN 0.204 nan 8.310 nan 0.000 0.459 251 I N 1.253 121.730 120.570 -0.154 0.000 2.163 251 I HA -0.170 4.000 4.170 0.000 0.000 0.240 251 I C 2.752 178.794 176.117 -0.125 0.000 1.081 251 I CA 1.183 62.375 61.300 -0.180 0.000 1.353 251 I CB -0.448 37.351 38.000 -0.334 0.000 1.054 251 I HN 0.227 nan 8.210 nan 0.000 0.407 252 R N 1.358 121.782 120.500 -0.127 0.000 2.139 252 R HA -0.168 4.172 4.340 0.000 0.000 0.243 252 R C 1.984 178.252 176.300 -0.053 0.000 1.145 252 R CA 1.727 57.776 56.100 -0.086 0.000 0.976 252 R CB -0.391 29.860 30.300 -0.082 0.000 0.866 252 R HN 0.440 nan 8.270 nan 0.000 0.449 253 G N -1.355 107.418 108.800 -0.045 0.000 2.985 253 G HA2 -0.007 3.953 3.960 0.000 0.000 0.209 253 G HA3 -0.007 3.953 3.960 0.000 0.000 0.209 253 G C 0.211 175.102 174.900 -0.014 0.000 1.165 253 G CA 0.392 45.479 45.100 -0.022 0.000 0.776 253 G HN 0.292 nan 8.290 nan 0.000 0.541 254 S N -0.308 115.377 115.700 -0.024 0.000 3.561 254 S HA -0.177 4.293 4.470 0.000 0.000 0.318 254 S C 0.012 174.611 174.600 -0.002 0.000 1.181 254 S CA 0.871 59.062 58.200 -0.017 0.000 0.916 254 S CB -1.101 62.092 63.200 -0.013 0.000 0.966 254 S HN 0.578 nan 8.310 nan 0.000 0.550 255 D N 1.148 121.553 120.400 0.008 0.000 2.485 255 D HA 0.457 5.097 4.640 0.000 0.000 0.221 255 D C 1.154 177.479 176.300 0.041 0.000 1.112 255 D CA -0.282 53.735 54.000 0.029 0.000 0.911 255 D CB 0.927 41.757 40.800 0.050 0.000 1.019 255 D HN 0.081 nan 8.370 nan 0.000 0.516 256 V N 3.463 123.395 119.914 0.029 0.000 2.252 256 V HA -0.257 3.863 4.120 0.000 0.000 0.249 256 V C 1.856 177.984 176.094 0.057 0.000 1.056 256 V CA 1.699 64.020 62.300 0.036 0.000 1.022 256 V CB -0.215 31.622 31.823 0.022 0.000 0.641 256 V HN 0.530 nan 8.190 nan 0.000 0.445 257 D N 0.285 120.712 120.400 0.045 0.000 2.144 257 D HA -0.126 4.514 4.640 0.000 0.000 0.199 257 D C 2.204 178.541 176.300 0.061 0.000 0.984 257 D CA 1.667 55.691 54.000 0.040 0.000 0.834 257 D CB -0.191 40.618 40.800 0.015 0.000 0.955 257 D HN 0.483 nan 8.370 nan 0.000 0.465 258 A N 1.302 124.175 122.820 0.087 0.000 1.898 258 A HA 0.030 4.350 4.320 0.000 0.000 0.216 258 A C 2.358 180.117 177.584 0.291 0.000 1.181 258 A CA 1.857 53.989 52.037 0.158 0.000 0.620 258 A CB -0.562 18.573 19.000 0.226 0.000 0.819 258 A HN 0.229 nan 8.150 nan 0.000 0.442 259 A N -0.274 122.697 122.820 0.251 0.000 1.933 259 A HA -0.022 4.298 4.320 0.000 0.000 0.218 259 A C 2.137 179.931 177.584 0.351 0.000 1.175 259 A CA 1.454 53.681 52.037 0.318 0.000 0.628 259 A CB -0.543 18.534 19.000 0.128 0.000 0.814 259 A HN 0.467 nan 8.150 nan 0.000 0.444 260 L N -1.553 119.786 121.223 0.194 0.000 2.156 260 L HA -0.150 4.190 4.340 0.000 0.000 0.208 260 L C 2.587 179.488 176.870 0.052 0.000 1.095 260 L CA 1.526 56.440 54.840 0.123 0.000 0.770 260 L CB -0.612 41.493 42.059 0.076 0.000 0.914 260 L HN 0.696 nan 8.230 nan 0.000 0.439 261 H N -0.360 118.666 119.070 -0.073 0.000 2.321 261 H HA -0.234 4.322 4.556 0.000 0.000 0.300 261 H C 2.009 177.177 175.328 -0.267 0.000 1.087 261 H CA 2.111 58.019 56.048 -0.234 0.000 1.319 261 H CB -0.234 29.280 29.762 -0.414 0.000 1.379 261 H HN 0.240 nan 8.280 nan 0.000 0.501 262 Y N -0.613 119.588 120.300 -0.164 0.000 2.314 262 Y HA -0.059 4.491 4.550 0.000 0.000 0.293 262 Y C 2.455 178.154 175.900 -0.336 0.000 1.129 262 Y CA 0.792 58.751 58.100 -0.234 0.000 1.201 262 Y CB -0.552 37.946 38.460 0.064 0.000 0.999 262 Y HN 0.264 nan 8.280 nan 0.000 0.541 263 L N 0.451 121.585 121.223 -0.149 0.000 2.012 263 L HA -0.184 4.156 4.340 0.000 0.000 0.210 263 L C 2.391 179.114 176.870 -0.244 0.000 1.073 263 L CA 2.030 56.658 54.840 -0.354 0.000 0.748 263 L CB -1.093 40.922 42.059 -0.073 0.000 0.891 263 L HN 0.147 nan 8.230 nan 0.000 0.431 264 A N -0.493 122.217 122.820 -0.183 0.000 1.902 264 A HA -0.223 4.097 4.320 0.000 0.000 0.217 264 A C 2.400 179.875 177.584 -0.182 0.000 1.181 264 A CA 1.801 53.744 52.037 -0.158 0.000 0.623 264 A CB -0.564 18.360 19.000 -0.128 0.000 0.818 264 A HN 0.517 nan 8.150 nan 0.000 0.443 265 R N -0.647 119.696 120.500 -0.262 0.000 2.081 265 R HA -0.073 4.267 4.340 0.000 0.000 0.235 265 R C 2.076 178.292 176.300 -0.140 0.000 1.131 265 R CA 1.478 57.456 56.100 -0.202 0.000 0.960 265 R CB -0.563 29.599 30.300 -0.231 0.000 0.856 265 R HN 0.523 nan 8.270 nan 0.000 0.436 266 L N 0.105 121.217 121.223 -0.186 0.000 2.027 266 L HA -0.156 4.184 4.340 0.000 0.000 0.206 266 L C 2.482 179.286 176.870 -0.110 0.000 1.074 266 L CA 0.921 55.665 54.840 -0.160 0.000 0.745 266 L CB -0.497 41.378 42.059 -0.306 0.000 0.898 266 L HN 0.002 nan 8.230 nan 0.000 0.433 267 V N -0.207 119.629 119.914 -0.129 0.000 2.282 267 V HA -0.283 3.837 4.120 0.000 0.000 0.249 267 V C 2.569 178.627 176.094 -0.061 0.000 1.057 267 V CA 1.765 64.014 62.300 -0.086 0.000 1.032 267 V CB -0.475 31.299 31.823 -0.081 0.000 0.645 267 V HN 0.449 nan 8.190 nan 0.000 0.447 268 E N 0.044 120.205 120.200 -0.065 0.000 2.153 268 E HA -0.157 4.193 4.350 0.000 0.000 0.194 268 E C 2.299 178.878 176.600 -0.036 0.000 0.988 268 E CA 1.403 57.774 56.400 -0.047 0.000 0.811 268 E CB -0.423 29.247 29.700 -0.050 0.000 0.746 268 E HN 0.605 nan 8.360 nan 0.000 0.466 269 A N 0.118 122.919 122.820 -0.032 0.000 1.969 269 A HA 0.088 4.408 4.320 0.000 0.000 0.218 269 A C 1.896 179.467 177.584 -0.022 0.000 1.169 269 A CA 1.652 53.681 52.037 -0.015 0.000 0.635 269 A CB -0.387 18.628 19.000 0.024 0.000 0.810 269 A HN 0.327 nan 8.150 nan 0.000 0.445 270 G N -1.029 107.756 108.800 -0.025 0.000 2.132 270 G HA2 -0.220 3.740 3.960 0.000 0.000 0.234 270 G HA3 -0.220 3.740 3.960 0.000 0.000 0.234 270 G C -0.042 174.842 174.900 -0.026 0.000 0.989 270 G CA 0.391 45.475 45.100 -0.027 0.000 0.676 270 G HN 0.545 nan 8.290 nan 0.000 0.522 271 D N 0.646 121.032 120.400 -0.022 0.000 2.564 271 D HA 0.334 4.974 4.640 0.000 0.000 0.226 271 D C 1.776 178.075 176.300 -0.002 0.000 1.149 271 D CA -0.544 53.442 54.000 -0.023 0.000 0.994 271 D CB 0.390 41.155 40.800 -0.058 0.000 1.029 271 D HN 0.156 nan 8.370 nan 0.000 0.517 272 L N 3.859 125.077 121.223 -0.009 0.000 2.043 272 L HA -0.178 4.162 4.340 0.000 0.000 0.212 272 L C 2.105 178.980 176.870 0.009 0.000 1.075 272 L CA 2.329 57.166 54.840 -0.005 0.000 0.752 272 L CB -0.522 41.533 42.059 -0.007 0.000 0.891 272 L HN 0.332 nan 8.230 nan 0.000 0.432 273 A N -1.751 121.075 122.820 0.011 0.000 1.933 273 A HA -0.221 4.099 4.320 0.000 0.000 0.218 273 A C 2.530 180.136 177.584 0.037 0.000 1.175 273 A CA 1.888 53.938 52.037 0.020 0.000 0.628 273 A CB -1.069 17.940 19.000 0.014 0.000 0.814 273 A HN 0.564 nan 8.150 nan 0.000 0.444 274 S N -0.326 115.402 115.700 0.046 0.000 2.368 274 S HA -0.104 4.366 4.470 0.000 0.000 0.224 274 S C 1.907 176.560 174.600 0.089 0.000 1.029 274 S CA 1.309 59.561 58.200 0.086 0.000 0.988 274 S CB -0.557 62.725 63.200 0.136 0.000 0.838 274 S HN 0.499 nan 8.310 nan 0.000 0.462 275 I N 0.990 121.592 120.570 0.053 0.000 2.226 275 I HA -0.217 3.953 4.170 0.000 0.000 0.245 275 I C 2.570 178.735 176.117 0.081 0.000 1.100 275 I CA 0.990 62.303 61.300 0.021 0.000 1.374 275 I CB -0.750 37.218 38.000 -0.052 0.000 1.057 275 I HN 0.414 nan 8.210 nan 0.000 0.413 276 C N 0.647 119.984 119.300 0.061 0.000 2.432 276 C HA -0.137 4.323 4.460 0.000 0.000 0.277 276 C C 2.977 178.013 174.990 0.077 0.000 1.249 276 C CA 0.812 59.869 59.018 0.065 0.000 1.725 276 C CB -1.193 26.573 27.740 0.044 0.000 2.028 276 C HN 0.419 nan 8.230 nan 0.000 0.477 277 R N 0.124 120.668 120.500 0.073 0.000 2.083 277 R HA -0.098 4.242 4.340 0.000 0.000 0.237 277 R C 2.590 178.941 176.300 0.085 0.000 1.137 277 R CA 1.213 57.356 56.100 0.072 0.000 0.951 277 R CB -0.279 30.059 30.300 0.064 0.000 0.851 277 R HN 0.401 nan 8.270 nan 0.000 0.434 278 R N 0.557 121.122 120.500 0.109 0.000 2.092 278 R HA -0.091 4.249 4.340 0.000 0.000 0.231 278 R C 2.160 178.532 176.300 0.120 0.000 1.119 278 R CA 0.952 57.127 56.100 0.125 0.000 0.970 278 R CB -0.695 29.716 30.300 0.185 0.000 0.864 278 R HN 0.155 nan 8.270 nan 0.000 0.440 279 L N 0.710 122.032 121.223 0.164 0.000 2.083 279 L HA -0.085 4.255 4.340 0.000 0.000 0.209 279 L C 2.217 179.104 176.870 0.029 0.000 1.083 279 L CA 1.625 56.531 54.840 0.110 0.000 0.752 279 L CB -0.485 41.669 42.059 0.159 0.000 0.899 279 L HN 0.139 nan 8.230 nan 0.000 0.433 280 M N -2.376 117.261 119.600 0.062 0.000 2.132 280 M HA -0.186 4.294 4.480 0.000 0.000 0.263 280 M C 2.104 178.490 176.300 0.143 0.000 1.065 280 M CA 1.265 56.623 55.300 0.096 0.000 1.122 280 M CB -0.302 32.392 32.600 0.157 0.000 1.365 280 M HN 0.088 nan 8.290 nan 0.000 0.411 281 V N 0.973 120.940 119.914 0.089 0.000 2.255 281 V HA -0.295 3.825 4.120 0.000 0.000 0.247 281 V C 2.187 178.266 176.094 -0.025 0.000 1.051 281 V CA 1.995 64.320 62.300 0.042 0.000 1.018 281 V CB -0.582 31.242 31.823 0.002 0.000 0.641 281 V HN 0.418 nan 8.190 nan 0.000 0.445 282 I N 0.686 121.216 120.570 -0.067 0.000 2.163 282 I HA -0.206 3.964 4.170 0.000 0.000 0.243 282 I C 2.652 178.688 176.117 -0.135 0.000 1.085 282 I CA 1.875 63.095 61.300 -0.133 0.000 1.347 282 I CB -1.104 36.777 38.000 -0.198 0.000 1.044 282 I HN 0.407 nan 8.210 nan 0.000 0.408 283 G N -0.101 108.609 108.800 -0.150 0.000 2.469 283 G HA2 -0.270 3.690 3.960 0.000 0.000 0.219 283 G HA3 -0.270 3.690 3.960 0.000 0.000 0.219 283 G C 1.465 176.204 174.900 -0.268 0.000 1.150 283 G CA 0.947 45.901 45.100 -0.243 0.000 0.763 283 G HN 0.312 nan 8.290 nan 0.000 0.561 284 Y N -0.007 120.245 120.300 -0.080 0.000 2.397 284 Y HA 0.172 4.722 4.550 0.000 0.000 0.292 284 Y C 2.631 178.474 175.900 -0.096 0.000 1.115 284 Y CA 0.904 58.961 58.100 -0.071 0.000 1.208 284 Y CB -0.042 38.384 38.460 -0.057 0.000 1.046 284 Y HN 0.313 nan 8.280 nan 0.000 0.552 285 E N 0.140 120.322 120.200 -0.030 0.000 2.028 285 E HA -0.167 4.183 4.350 0.000 0.000 0.190 285 E C 1.072 177.589 176.600 -0.138 0.000 0.984 285 E CA 1.519 57.780 56.400 -0.231 0.000 0.800 285 E CB 0.080 29.499 29.700 -0.468 0.000 0.758 285 E HN 0.362 nan 8.360 nan 0.000 0.448 286 D N -0.443 119.886 120.400 -0.118 0.000 2.277 286 D HA 0.009 4.649 4.640 0.000 0.000 0.209 286 D C 1.837 178.107 176.300 -0.051 0.000 0.970 286 D CA 0.430 54.382 54.000 -0.080 0.000 0.874 286 D CB 0.363 41.100 40.800 -0.104 0.000 0.982 286 D HN 0.198 nan 8.370 nan 0.000 0.504 287 I N 0.451 120.980 120.570 -0.068 0.000 2.499 287 I HA 0.123 4.293 4.170 0.000 0.000 0.243 287 I C 1.988 178.087 176.117 -0.030 0.000 1.085 287 I CA 0.978 62.241 61.300 -0.062 0.000 1.422 287 I CB -0.692 37.246 38.000 -0.103 0.000 1.165 287 I HN 0.088 nan 8.210 nan 0.000 0.440 288 G N 1.096 109.877 108.800 -0.031 0.000 2.665 288 G HA2 -0.360 3.600 3.960 0.000 0.000 0.326 288 G HA3 -0.360 3.600 3.960 0.000 0.000 0.326 288 G C 1.009 175.925 174.900 0.028 0.000 1.231 288 G CA 0.740 45.863 45.100 0.039 0.000 0.992 288 G HN 0.337 nan 8.290 nan 0.000 0.549 289 L N 2.490 123.755 121.223 0.071 0.000 2.552 289 L HA 0.210 4.550 4.340 0.000 0.000 0.227 289 L C 3.082 180.010 176.870 0.095 0.000 1.146 289 L CA 0.973 55.871 54.840 0.098 0.000 0.858 289 L CB -0.640 41.514 42.059 0.159 0.000 0.969 289 L HN 0.655 nan 8.230 nan 0.000 0.451 290 G N 0.018 108.850 108.800 0.053 0.000 2.432 290 G HA2 -0.244 3.716 3.960 0.000 0.000 0.219 290 G HA3 -0.244 3.716 3.960 0.000 0.000 0.219 290 G C 0.719 175.626 174.900 0.011 0.000 1.135 290 G CA 0.585 45.708 45.100 0.039 0.000 0.767 290 G HN 0.365 nan 8.290 nan 0.000 0.550 291 N N -0.973 117.701 118.700 -0.043 0.000 2.946 291 N HA 0.216 4.956 4.740 0.000 0.000 0.213 291 N C -2.348 173.064 175.510 -0.163 0.000 1.440 291 N CA -1.127 51.864 53.050 -0.097 0.000 0.745 291 N CB 1.383 39.825 38.487 -0.075 0.000 1.471 291 N HN -0.193 nan 8.380 nan 0.000 0.569 292 P HA -0.083 nan 4.420 nan 0.000 0.216 292 P C 1.118 178.293 177.300 -0.207 0.000 1.150 292 P CA 1.309 64.262 63.100 -0.245 0.000 0.843 292 P CB 0.382 31.823 31.700 -0.432 0.000 0.787 293 A N -0.062 122.629 122.820 -0.216 0.000 1.902 293 A HA -0.098 4.222 4.320 0.000 0.000 0.217 293 A C 2.324 179.831 177.584 -0.127 0.000 1.181 293 A CA 2.067 54.018 52.037 -0.143 0.000 0.623 293 A CB -1.540 17.391 19.000 -0.115 0.000 0.818 293 A HN 0.207 nan 8.150 nan 0.000 0.443 294 A N -0.246 122.492 122.820 -0.137 0.000 1.930 294 A HA 0.230 4.550 4.320 0.000 0.000 0.217 294 A C 2.482 179.949 177.584 -0.195 0.000 1.175 294 A CA 1.869 53.825 52.037 -0.134 0.000 0.627 294 A CB -0.925 18.007 19.000 -0.113 0.000 0.815 294 A HN 0.992 nan 8.150 nan 0.000 0.443 295 A N -0.014 122.642 122.820 -0.272 0.000 1.902 295 A HA 0.170 4.490 4.320 0.000 0.000 0.217 295 A C 2.496 179.755 177.584 -0.542 0.000 1.181 295 A CA 2.022 53.749 52.037 -0.516 0.000 0.623 295 A CB -1.007 17.611 19.000 -0.636 0.000 0.818 295 A HN 1.037 nan 8.150 nan 0.000 0.443 296 A N -0.337 122.322 122.820 -0.269 0.000 1.933 296 A HA -0.155 4.165 4.320 0.000 0.000 0.218 296 A C 2.210 179.751 177.584 -0.070 0.000 1.175 296 A CA 1.442 53.428 52.037 -0.085 0.000 0.628 296 A CB -0.453 18.534 19.000 -0.022 0.000 0.814 296 A HN 0.527 nan 8.150 nan 0.000 0.444 297 R N -0.808 119.635 120.500 -0.095 0.000 2.189 297 R HA -0.056 4.284 4.340 0.000 0.000 0.223 297 R C 1.921 178.186 176.300 -0.059 0.000 1.092 297 R CA 1.407 57.469 56.100 -0.062 0.000 0.989 297 R CB -0.498 29.766 30.300 -0.061 0.000 0.876 297 R HN 0.552 nan 8.270 nan 0.000 0.457 298 T N 0.555 115.049 114.554 -0.099 0.000 2.788 298 T HA -0.094 4.256 4.350 0.000 0.000 0.268 298 T C 1.962 176.650 174.700 -0.020 0.000 1.044 298 T CA 1.245 63.300 62.100 -0.075 0.000 1.139 298 T CB -0.088 68.696 68.868 -0.140 0.000 0.867 298 T HN 0.021 nan 8.240 nan 0.000 0.454 299 V N 2.206 122.120 119.914 0.000 0.000 2.358 299 V HA -0.160 3.960 4.120 0.000 0.000 0.246 299 V C 2.249 178.359 176.094 0.026 0.000 1.047 299 V CA 1.595 63.922 62.300 0.044 0.000 1.035 299 V CB -0.856 31.020 31.823 0.089 0.000 0.658 299 V HN 0.405 nan 8.190 nan 0.000 0.452 300 N N 1.181 119.889 118.700 0.012 0.000 2.104 300 N HA -0.154 4.587 4.740 0.000 0.000 0.190 300 N C 1.857 177.371 175.510 0.007 0.000 1.024 300 N CA 1.727 54.781 53.050 0.008 0.000 0.853 300 N CB -0.591 37.896 38.487 0.000 0.000 1.008 300 N HN 0.492 nan 8.380 nan 0.000 0.424 301 A N 0.316 123.138 122.820 0.003 0.000 1.902 301 A HA -0.074 4.246 4.320 0.000 0.000 0.217 301 A C 2.367 179.959 177.584 0.013 0.000 1.181 301 A CA 1.213 53.254 52.037 0.006 0.000 0.623 301 A CB -0.827 18.175 19.000 0.003 0.000 0.818 301 A HN 0.123 nan 8.150 nan 0.000 0.443 302 V N 0.108 120.033 119.914 0.019 0.000 2.343 302 V HA -0.250 3.870 4.120 0.000 0.000 0.247 302 V C 2.561 178.667 176.094 0.020 0.000 1.051 302 V CA 1.923 64.238 62.300 0.025 0.000 1.036 302 V CB -0.690 31.154 31.823 0.035 0.000 0.654 302 V HN 0.573 nan 8.190 nan 0.000 0.451 303 L N -0.148 121.086 121.223 0.018 0.000 2.046 303 L HA -0.160 4.180 4.340 0.000 0.000 0.208 303 L C 2.731 179.608 176.870 0.011 0.000 1.077 303 L CA 1.524 56.373 54.840 0.015 0.000 0.747 303 L CB -0.798 41.270 42.059 0.015 0.000 0.896 303 L HN 0.369 nan 8.230 nan 0.000 0.432 304 A N 0.151 122.977 122.820 0.009 0.000 1.858 304 A HA -0.213 4.107 4.320 0.000 0.000 0.216 304 A C 2.554 180.142 177.584 0.007 0.000 1.190 304 A CA 1.879 53.920 52.037 0.007 0.000 0.617 304 A CB -0.831 18.172 19.000 0.006 0.000 0.827 304 A HN 0.401 nan 8.150 nan 0.000 0.443 305 A N -0.171 122.654 122.820 0.008 0.000 1.883 305 A HA -0.231 4.089 4.320 0.000 0.000 0.217 305 A C 1.912 179.500 177.584 0.006 0.000 1.186 305 A CA 1.872 53.914 52.037 0.007 0.000 0.624 305 A CB -0.671 18.335 19.000 0.011 0.000 0.822 305 A HN 0.665 nan 8.150 nan 0.000 0.444 306 E N -0.244 119.961 120.200 0.008 0.000 2.058 306 E HA -0.216 4.134 4.350 0.000 0.000 0.194 306 E C 2.114 178.717 176.600 0.005 0.000 0.997 306 E CA 1.566 57.971 56.400 0.007 0.000 0.801 306 E CB -0.187 29.519 29.700 0.009 0.000 0.746 306 E HN 0.607 nan 8.360 nan 0.000 0.450 307 K N 0.402 120.805 120.400 0.005 0.000 2.097 307 K HA -0.100 4.220 4.320 0.000 0.000 0.205 307 K C 2.187 178.788 176.600 0.002 0.000 1.050 307 K CA 0.927 57.216 56.287 0.003 0.000 0.938 307 K CB -0.030 32.472 32.500 0.004 0.000 0.718 307 K HN 0.105 nan 8.250 nan 0.000 0.442 308 L N -0.030 121.194 121.223 0.002 0.000 2.068 308 L HA 0.054 4.394 4.340 0.000 0.000 0.204 308 L C 1.126 177.995 176.870 -0.002 0.000 1.076 308 L CA 0.537 55.377 54.840 0.000 0.000 0.753 308 L CB -0.842 41.217 42.059 0.000 0.000 0.910 308 L HN 0.362 nan 8.230 nan 0.000 0.439 309 G N 0.340 109.139 108.800 -0.002 0.000 2.846 309 G HA2 -0.244 3.716 3.960 0.000 0.000 0.660 309 G HA3 -0.244 3.716 3.960 0.000 0.000 0.660 309 G C -0.574 174.323 174.900 -0.006 0.000 1.464 309 G CA -0.752 44.346 45.100 -0.004 0.000 0.891 309 G HN 0.087 nan 8.290 nan 0.000 0.552 310 L N 1.810 123.027 121.223 -0.009 0.000 2.439 310 L HA 0.283 4.623 4.340 0.000 0.000 0.269 310 L C 0.075 176.939 176.870 -0.011 0.000 1.179 310 L CA -1.039 53.794 54.840 -0.012 0.000 0.828 310 L CB 0.771 42.820 42.059 -0.016 0.000 1.106 310 L HN 0.641 nan 8.230 nan 0.000 0.467 311 P HA -0.038 nan 4.420 nan 0.000 0.227 311 P C 0.865 178.158 177.300 -0.010 0.000 1.161 311 P CA 0.663 63.755 63.100 -0.012 0.000 0.788 311 P CB 0.391 32.084 31.700 -0.012 0.000 0.822 312 E N 0.704 120.900 120.200 -0.007 0.000 2.204 312 E HA -0.069 4.281 4.350 0.000 0.000 0.195 312 E C 2.181 178.779 176.600 -0.004 0.000 0.990 312 E CA 1.191 57.588 56.400 -0.005 0.000 0.821 312 E CB -0.821 28.877 29.700 -0.004 0.000 0.750 312 E HN 0.242 nan 8.360 nan 0.000 0.477 313 A N 1.528 124.345 122.820 -0.005 0.000 2.024 313 A HA -0.267 4.053 4.320 0.000 0.000 0.220 313 A C 2.059 179.642 177.584 -0.003 0.000 1.164 313 A CA 1.775 53.811 52.037 -0.003 0.000 0.643 313 A CB -0.666 18.331 19.000 -0.004 0.000 0.806 313 A HN 0.313 nan 8.150 nan 0.000 0.451 314 R N -0.140 120.355 120.500 -0.008 0.000 2.189 314 R HA -0.022 4.318 4.340 0.000 0.000 0.223 314 R C 1.573 177.873 176.300 -0.000 0.000 1.092 314 R CA 1.617 57.712 56.100 -0.009 0.000 0.989 314 R CB -0.608 29.681 30.300 -0.018 0.000 0.876 314 R HN 0.498 nan 8.270 nan 0.000 0.457 315 I N 2.051 122.622 120.570 0.001 0.000 2.162 315 I HA -0.094 4.076 4.170 0.000 0.000 0.238 315 I C -0.519 175.603 176.117 0.008 0.000 1.076 315 I CA 0.487 61.789 61.300 0.004 0.000 1.353 315 I CB -1.085 36.916 38.000 0.001 0.000 1.063 315 I HN 0.116 nan 8.210 nan 0.000 0.408 316 P HA -0.157 nan 4.420 nan 0.000 0.218 316 P C 1.943 179.252 177.300 0.016 0.000 1.148 316 P CA 1.591 64.697 63.100 0.009 0.000 0.822 316 P CB -0.071 31.634 31.700 0.007 0.000 0.784 317 L N -0.578 120.659 121.223 0.023 0.000 2.046 317 L HA -0.135 4.205 4.340 0.000 0.000 0.208 317 L C 2.780 179.684 176.870 0.057 0.000 1.077 317 L CA 1.593 56.459 54.840 0.044 0.000 0.747 317 L CB -1.340 40.743 42.059 0.040 0.000 0.896 317 L HN -0.056 nan 8.230 nan 0.000 0.432 318 A N 0.104 122.948 122.820 0.041 0.000 1.883 318 A HA -0.256 4.064 4.320 0.000 0.000 0.217 318 A C 1.921 179.526 177.584 0.034 0.000 1.186 318 A CA 2.146 54.209 52.037 0.043 0.000 0.624 318 A CB -0.599 18.417 19.000 0.026 0.000 0.822 318 A HN 0.356 nan 8.150 nan 0.000 0.444 319 D N -0.297 120.115 120.400 0.020 0.000 2.104 319 D HA -0.145 4.495 4.640 0.000 0.000 0.194 319 D C 2.211 178.514 176.300 0.005 0.000 0.994 319 D CA 2.118 56.124 54.000 0.010 0.000 0.830 319 D CB -0.555 40.247 40.800 0.004 0.000 0.959 319 D HN 0.468 nan 8.370 nan 0.000 0.452 320 V N -1.377 118.541 119.914 0.007 0.000 2.548 320 V HA -0.103 4.017 4.120 0.000 0.000 0.249 320 V C 2.385 178.474 176.094 -0.008 0.000 1.055 320 V CA 0.751 63.046 62.300 -0.009 0.000 1.065 320 V CB -0.814 30.999 31.823 -0.016 0.000 0.681 320 V HN -0.009 nan 8.190 nan 0.000 0.462 321 V N 0.571 120.501 119.914 0.027 0.000 2.287 321 V HA -0.228 3.892 4.120 0.000 0.000 0.248 321 V C 2.696 178.790 176.094 0.001 0.000 1.053 321 V CA 2.363 64.680 62.300 0.029 0.000 1.027 321 V CB -0.508 31.391 31.823 0.125 0.000 0.646 321 V HN 0.479 nan 8.190 nan 0.000 0.447 322 V N 0.141 120.062 119.914 0.011 0.000 2.261 322 V HA -0.270 3.850 4.120 0.000 0.000 0.246 322 V C 2.412 178.498 176.094 -0.013 0.000 1.047 322 V CA 2.282 64.584 62.300 0.003 0.000 1.015 322 V CB -0.752 31.076 31.823 0.009 0.000 0.642 322 V HN 0.597 nan 8.190 nan 0.000 0.446 323 D N 0.337 120.726 120.400 -0.019 0.000 2.126 323 D HA -0.196 4.444 4.640 0.000 0.000 0.190 323 D C 2.050 178.323 176.300 -0.045 0.000 1.001 323 D CA 1.764 55.746 54.000 -0.031 0.000 0.841 323 D CB -0.266 40.513 40.800 -0.036 0.000 0.949 323 D HN 0.380 nan 8.370 nan 0.000 0.446 324 L N -0.276 120.912 121.223 -0.058 0.000 2.046 324 L HA -0.185 4.155 4.340 0.000 0.000 0.208 324 L C 2.927 179.754 176.870 -0.071 0.000 1.077 324 L CA 0.844 55.636 54.840 -0.080 0.000 0.747 324 L CB -0.444 41.550 42.059 -0.108 0.000 0.896 324 L HN 0.219 nan 8.230 nan 0.000 0.432 325 C N -0.110 119.155 119.300 -0.059 0.000 2.413 325 C HA -0.138 4.322 4.460 0.000 0.000 0.277 325 C C 2.349 177.321 174.990 -0.031 0.000 1.265 325 C CA 0.641 59.632 59.018 -0.045 0.000 1.752 325 C CB -0.717 27.007 27.740 -0.027 0.000 1.998 325 C HN 0.434 nan 8.230 nan 0.000 0.489 326 L N -0.147 121.060 121.223 -0.026 0.000 2.667 326 L HA 0.151 4.491 4.340 0.000 0.000 0.232 326 L C 0.741 177.600 176.870 -0.019 0.000 1.138 326 L CA 0.009 54.838 54.840 -0.018 0.000 0.921 326 L CB -0.264 41.788 42.059 -0.012 0.000 1.180 326 L HN 0.096 nan 8.230 nan 0.000 0.487 327 S N 0.247 115.930 115.700 -0.029 0.000 2.632 327 S HA 0.343 4.813 4.470 0.000 0.000 0.271 327 S C -2.235 172.352 174.600 -0.021 0.000 1.260 327 S CA -1.013 57.170 58.200 -0.028 0.000 1.010 327 S CB 1.043 64.217 63.200 -0.045 0.000 0.965 327 S HN -0.089 nan 8.310 nan 0.000 0.534 328 P HA 0.082 nan 4.420 nan 0.000 0.266 328 P C -0.801 176.496 177.300 -0.006 0.000 1.195 328 P CA 0.017 63.116 63.100 -0.001 0.000 0.768 328 P CB 0.349 32.057 31.700 0.014 0.000 0.838 329 K N 1.684 122.082 120.400 -0.003 0.000 2.185 329 K HA 0.552 4.872 4.320 0.000 0.000 0.269 329 K C -0.229 176.380 176.600 0.015 0.000 0.987 329 K CA -0.343 55.942 56.287 -0.004 0.000 0.865 329 K CB 1.674 34.168 32.500 -0.010 0.000 1.090 329 K HN 0.249 nan 8.250 nan 0.000 0.450 330 S N 1.926 117.641 115.700 0.025 0.000 2.614 330 S HA 0.214 4.684 4.470 0.000 0.000 0.275 330 S C -0.213 174.432 174.600 0.076 0.000 1.161 330 S CA -0.782 57.450 58.200 0.054 0.000 0.969 330 S CB 0.395 63.639 63.200 0.073 0.000 1.059 330 S HN 0.673 nan 8.310 nan 0.000 0.482 331 N N 2.932 121.693 118.700 0.101 0.000 2.238 331 N HA 0.042 4.782 4.740 0.000 0.000 0.222 331 N C 1.204 176.832 175.510 0.197 0.000 1.133 331 N CA 0.388 53.546 53.050 0.180 0.000 0.854 331 N CB 0.001 38.621 38.487 0.222 0.000 1.041 331 N HN 0.477 nan 8.380 nan 0.000 0.510 332 S N 0.235 116.026 115.700 0.152 0.000 2.356 332 S HA -0.079 4.391 4.470 0.000 0.000 0.223 332 S C 2.049 176.790 174.600 0.235 0.000 1.032 332 S CA 0.938 59.231 58.200 0.155 0.000 1.005 332 S CB -0.681 62.609 63.200 0.151 0.000 0.867 332 S HN 0.375 nan 8.310 nan 0.000 0.449 333 A N 0.814 123.776 122.820 0.236 0.000 1.898 333 A HA 0.033 4.353 4.320 0.000 0.000 0.216 333 A C 2.073 179.745 177.584 0.146 0.000 1.181 333 A CA 1.429 53.561 52.037 0.157 0.000 0.620 333 A CB -1.284 17.766 19.000 0.083 0.000 0.819 333 A HN 0.648 nan 8.150 nan 0.000 0.442 334 Y N 0.368 120.696 120.300 0.048 0.000 2.081 334 Y HA -0.260 4.290 4.550 0.000 0.000 0.280 334 Y C 2.302 178.215 175.900 0.021 0.000 1.163 334 Y CA 2.206 60.322 58.100 0.026 0.000 1.135 334 Y CB -0.462 38.016 38.460 0.029 0.000 0.970 334 Y HN 0.268 nan 8.280 nan 0.000 0.498 335 M N -0.514 118.982 119.600 -0.174 0.000 2.175 335 M HA -0.164 4.316 4.480 0.000 0.000 0.264 335 M C 2.411 178.633 176.300 -0.129 0.000 1.063 335 M CA 1.570 56.718 55.300 -0.254 0.000 1.119 335 M CB -0.564 31.982 32.600 -0.090 0.000 1.377 335 M HN 0.474 nan 8.290 nan 0.000 0.415 336 A N 0.101 122.919 122.820 -0.004 0.000 1.930 336 A HA -0.151 4.169 4.320 0.000 0.000 0.217 336 A C 2.032 179.588 177.584 -0.047 0.000 1.175 336 A CA 1.230 53.310 52.037 0.072 0.000 0.627 336 A CB -0.628 18.498 19.000 0.210 0.000 0.815 336 A HN 0.438 nan 8.150 nan 0.000 0.443 337 L N -0.294 120.877 121.223 -0.088 0.000 2.131 337 L HA -0.053 4.287 4.340 0.000 0.000 0.206 337 L C 1.463 178.212 176.870 -0.202 0.000 1.087 337 L CA 2.160 56.914 54.840 -0.144 0.000 0.767 337 L CB -0.493 41.520 42.059 -0.077 0.000 0.917 337 L HN 0.259 nan 8.230 nan 0.000 0.441 338 D N -0.079 120.192 120.400 -0.215 0.000 2.178 338 D HA -0.114 4.526 4.640 0.000 0.000 0.201 338 D C 2.211 178.396 176.300 -0.191 0.000 0.980 338 D CA 1.319 55.190 54.000 -0.216 0.000 0.842 338 D CB -0.086 40.529 40.800 -0.307 0.000 0.948 338 D HN 0.480 nan 8.370 nan 0.000 0.472 339 A N 0.938 123.648 122.820 -0.182 0.000 1.902 339 A HA -0.039 4.281 4.320 0.000 0.000 0.217 339 A C 2.305 179.678 177.584 -0.352 0.000 1.181 339 A CA 2.078 54.036 52.037 -0.131 0.000 0.623 339 A CB -0.678 18.351 19.000 0.049 0.000 0.818 339 A HN 0.230 nan 8.150 nan 0.000 0.443 340 A N -0.444 121.933 122.820 -0.739 0.000 1.933 340 A HA -0.004 4.316 4.320 0.000 0.000 0.218 340 A C 2.137 179.465 177.584 -0.427 0.000 1.175 340 A CA 1.427 52.827 52.037 -1.062 0.000 0.628 340 A CB -0.549 17.867 19.000 -0.974 0.000 0.814 340 A HN 0.461 nan 8.150 nan 0.000 0.444 341 L N -0.886 120.174 121.223 -0.272 0.000 2.141 341 L HA -0.150 4.190 4.340 0.000 0.000 0.209 341 L C 3.019 179.825 176.870 -0.107 0.000 1.094 341 L CA 0.830 55.579 54.840 -0.151 0.000 0.763 341 L CB -0.378 41.611 42.059 -0.117 0.000 0.908 341 L HN 0.443 nan 8.230 nan 0.000 0.437 342 A N -0.339 122.416 122.820 -0.109 0.000 1.898 342 A HA -0.220 4.100 4.320 0.000 0.000 0.216 342 A C 1.919 179.488 177.584 -0.026 0.000 1.181 342 A CA 1.837 53.840 52.037 -0.056 0.000 0.620 342 A CB -0.444 18.531 19.000 -0.043 0.000 0.819 342 A HN 0.301 nan 8.150 nan 0.000 0.442 343 D N -0.159 120.229 120.400 -0.020 0.000 2.178 343 D HA -0.087 4.553 4.640 0.000 0.000 0.201 343 D C 1.761 178.070 176.300 0.015 0.000 0.980 343 D CA 0.969 54.990 54.000 0.035 0.000 0.842 343 D CB -0.220 40.654 40.800 0.124 0.000 0.948 343 D HN 0.517 nan 8.370 nan 0.000 0.472 344 I N 0.327 120.887 120.570 -0.018 0.000 2.233 344 I HA -0.161 4.009 4.170 0.000 0.000 0.243 344 I C 2.400 178.510 176.117 -0.012 0.000 1.093 344 I CA 0.812 62.104 61.300 -0.014 0.000 1.380 344 I CB 0.002 37.983 38.000 -0.031 0.000 1.067 344 I HN -0.139 nan 8.210 nan 0.000 0.413 345 R N 0.568 121.056 120.500 -0.020 0.000 2.152 345 R HA -0.151 4.189 4.340 0.000 0.000 0.232 345 R C 1.578 177.874 176.300 -0.007 0.000 1.117 345 R CA 1.108 57.199 56.100 -0.016 0.000 0.981 345 R CB -0.214 30.073 30.300 -0.021 0.000 0.870 345 R HN 0.438 nan 8.270 nan 0.000 0.451 346 E N -0.720 119.479 120.200 -0.002 0.000 2.489 346 E HA 0.061 4.411 4.350 0.000 0.000 0.193 346 E C 0.705 177.311 176.600 0.009 0.000 1.057 346 E CA 0.294 56.697 56.400 0.005 0.000 0.866 346 E CB 0.637 30.343 29.700 0.011 0.000 0.916 346 E HN 0.496 nan 8.360 nan 0.000 0.500 347 G N 1.843 110.648 108.800 0.009 0.000 2.148 347 G HA2 -0.362 3.598 3.960 0.000 0.000 0.254 347 G HA3 -0.362 3.598 3.960 0.000 0.000 0.254 347 G C 0.803 175.714 174.900 0.019 0.000 0.981 347 G CA 0.562 45.669 45.100 0.011 0.000 0.670 347 G HN 0.262 nan 8.290 nan 0.000 0.528 348 K N 0.292 120.708 120.400 0.027 0.000 2.525 348 K HA 0.473 4.793 4.320 0.000 0.000 0.192 348 K C 1.632 178.260 176.600 0.047 0.000 1.029 348 K CA 0.482 56.793 56.287 0.039 0.000 1.029 348 K CB 0.218 32.749 32.500 0.052 0.000 0.814 348 K HN 0.654 nan 8.250 nan 0.000 0.503 349 A N 1.119 123.963 122.820 0.040 0.000 2.386 349 A HA 0.485 4.805 4.320 0.000 0.000 0.248 349 A C 0.619 178.223 177.584 0.034 0.000 1.082 349 A CA -0.018 52.045 52.037 0.043 0.000 0.789 349 A CB 0.444 19.462 19.000 0.030 0.000 1.025 349 A HN 0.291 nan 8.150 nan 0.000 0.490 350 G N -0.127 108.696 108.800 0.038 0.000 2.938 350 G HA2 0.539 4.499 3.960 0.000 0.000 0.258 350 G HA3 0.539 4.499 3.960 0.000 0.000 0.258 350 G C -0.997 173.917 174.900 0.023 0.000 1.356 350 G CA -0.537 44.581 45.100 0.030 0.000 1.052 350 G HN 0.631 nan 8.290 nan 0.000 0.550 351 D N -0.442 119.970 120.400 0.019 0.000 2.283 351 D HA 0.310 4.950 4.640 0.000 0.000 0.248 351 D C 0.469 176.776 176.300 0.011 0.000 1.072 351 D CA -0.237 53.770 54.000 0.011 0.000 0.929 351 D CB 1.843 42.648 40.800 0.009 0.000 1.182 351 D HN 0.032 nan 8.370 nan 0.000 0.433 352 V N 3.633 123.547 119.914 -0.000 0.000 2.539 352 V HA 0.008 4.128 4.120 0.000 0.000 0.300 352 V C -1.852 174.230 176.094 -0.021 0.000 1.019 352 V CA -0.797 61.494 62.300 -0.014 0.000 1.160 352 V CB -0.225 31.582 31.823 -0.027 0.000 0.901 352 V HN 0.421 nan 8.190 nan 0.000 0.481 353 P HA 0.019 nan 4.420 nan 0.000 0.265 353 P C 0.652 177.922 177.300 -0.051 0.000 1.187 353 P CA 0.052 63.141 63.100 -0.018 0.000 0.766 353 P CB 0.481 32.156 31.700 -0.042 0.000 0.820 354 D N 1.160 121.597 120.400 0.061 0.000 2.182 354 D HA -0.187 4.453 4.640 0.000 0.000 0.201 354 D C 1.518 177.861 176.300 0.071 0.000 0.986 354 D CA 1.422 55.458 54.000 0.061 0.000 0.847 354 D CB -0.298 40.551 40.800 0.082 0.000 0.942 354 D HN 0.638 nan 8.370 nan 0.000 0.467 355 H N -0.189 118.899 119.070 0.029 0.000 2.556 355 H HA 0.066 4.622 4.556 0.000 0.000 0.268 355 H C 1.735 177.106 175.328 0.070 0.000 0.996 355 H CA 0.300 56.386 56.048 0.064 0.000 1.157 355 H CB -0.347 29.459 29.762 0.074 0.000 1.355 355 H HN 0.196 nan 8.280 nan 0.000 0.597 356 L N 0.323 121.352 121.223 -0.324 0.000 2.664 356 L HA 0.242 4.582 4.340 0.000 0.000 0.233 356 L C 0.844 177.619 176.870 -0.159 0.000 1.113 356 L CA -0.215 54.466 54.840 -0.264 0.000 0.896 356 L CB 0.257 42.156 42.059 -0.266 0.000 1.163 356 L HN -0.024 nan 8.230 nan 0.000 0.497 357 R N 0.703 121.141 120.500 -0.102 0.000 2.738 357 R HA 0.047 4.387 4.340 0.000 0.000 0.268 357 R C -0.191 176.082 176.300 -0.046 0.000 1.062 357 R CA -0.422 55.646 56.100 -0.054 0.000 1.158 357 R CB 0.400 30.687 30.300 -0.022 0.000 1.046 357 R HN -0.139 nan 8.270 nan 0.000 0.493 358 D N 0.589 120.998 120.400 0.014 0.000 2.358 358 D HA -0.022 4.618 4.640 0.000 0.000 0.258 358 D C 0.838 177.169 176.300 0.051 0.000 1.223 358 D CA 0.155 54.199 54.000 0.073 0.000 0.886 358 D CB 0.912 41.871 40.800 0.264 0.000 1.120 358 D HN 0.508 nan 8.370 nan 0.000 0.482 359 S N 3.363 118.988 115.700 -0.124 0.000 2.481 359 S HA -0.153 4.317 4.470 0.000 0.000 0.231 359 S C 1.400 175.871 174.600 -0.216 0.000 0.996 359 S CA 0.552 58.642 58.200 -0.183 0.000 0.942 359 S CB -0.262 62.783 63.200 -0.257 0.000 0.768 359 S HN 0.577 nan 8.310 nan 0.000 0.520 360 H N -0.054 118.989 119.070 -0.045 0.000 2.556 360 H HA 0.265 4.822 4.556 0.000 0.000 0.268 360 H C -0.224 174.878 175.328 -0.377 0.000 0.996 360 H CA 0.536 56.455 56.048 -0.217 0.000 1.157 360 H CB -0.164 29.411 29.762 -0.311 0.000 1.355 360 H HN 0.515 nan 8.280 nan 0.000 0.597 370 G N -0.241 108.584 108.800 0.043 0.000 2.175 370 G HA2 -0.302 3.658 3.960 0.000 0.000 0.244 370 G HA3 -0.302 3.658 3.960 0.000 0.000 0.244 370 G C 0.191 175.164 174.900 0.121 0.000 0.982 370 G CA 0.127 45.260 45.100 0.056 0.000 0.641 370 G HN 0.257 nan 8.290 nan 0.000 0.527 371 V N 0.926 120.899 119.914 0.098 0.000 2.529 371 V HA 0.447 4.567 4.120 0.000 0.000 0.292 371 V C 1.805 177.970 176.094 0.118 0.000 1.028 371 V CA 1.805 64.159 62.300 0.090 0.000 1.074 371 V CB 0.724 32.580 31.823 0.054 0.000 0.958 371 V HN 1.982 nan 8.190 nan 0.000 0.481 372 G N 4.094 112.956 108.800 0.103 0.000 2.175 372 G HA2 -0.295 3.665 3.960 0.000 0.000 0.244 372 G HA3 -0.295 3.665 3.960 0.000 0.000 0.244 372 G C 0.015 174.980 174.900 0.109 0.000 0.982 372 G CA 0.110 45.248 45.100 0.063 0.000 0.641 372 G HN 0.930 nan 8.290 nan 0.000 0.527 373 Y N 2.764 123.124 120.300 0.102 0.000 2.544 373 Y HA 0.491 5.041 4.550 0.000 0.000 0.330 373 Y C 0.604 176.592 175.900 0.146 0.000 1.136 373 Y CA 0.208 58.394 58.100 0.143 0.000 1.417 373 Y CB 0.492 39.033 38.460 0.135 0.000 1.229 373 Y HN 0.370 nan 8.280 nan 0.000 0.532 374 Q N 6.035 125.448 119.800 -0.645 0.000 2.307 374 Q HA 0.140 4.480 4.340 0.000 0.000 0.262 374 Q C -1.593 173.964 176.000 -0.739 0.000 0.961 374 Q CA -0.951 54.593 55.803 -0.432 0.000 0.882 374 Q CB 1.780 30.407 28.738 -0.186 0.000 1.264 374 Q HN 0.727 nan 8.270 nan 0.000 0.446 375 Y N 4.856 124.933 120.300 -0.371 0.000 2.452 375 Y HA 0.199 4.749 4.550 0.000 0.000 0.348 375 Y C -1.971 173.911 175.900 -0.029 0.000 0.985 375 Y CA -2.428 55.542 58.100 -0.216 0.000 1.214 375 Y CB 0.962 39.321 38.460 -0.169 0.000 1.136 375 Y HN 0.556 nan 8.280 nan 0.000 0.523 376 P HA -0.243 nan 4.420 nan 0.000 0.217 376 P C 1.232 178.407 177.300 -0.208 0.000 1.151 376 P CA 1.904 64.826 63.100 -0.297 0.000 0.849 376 P CB 0.163 31.613 31.700 -0.417 0.000 0.787 377 H N -1.947 116.859 119.070 -0.440 0.000 2.489 377 H HA -0.092 4.464 4.556 0.000 0.000 0.293 377 H C 1.780 177.095 175.328 -0.021 0.000 1.066 377 H CA 1.224 57.096 56.048 -0.294 0.000 1.305 377 H CB -0.859 28.597 29.762 -0.511 0.000 1.386 377 H HN 0.485 nan 8.280 nan 0.000 0.551 378 H N -1.216 117.971 119.070 0.195 0.000 2.524 378 H HA 0.010 4.566 4.556 0.000 0.000 0.282 378 H C 0.136 175.386 175.328 -0.130 0.000 1.016 378 H CA -0.289 55.779 56.048 0.034 0.000 1.270 378 H CB 0.195 29.907 29.762 -0.082 0.000 1.394 378 H HN 0.065 nan 8.280 nan 0.000 0.568 379 F N 0.420 120.418 119.950 0.080 0.000 2.457 379 F HA 0.141 4.668 4.527 0.000 0.000 0.330 379 F C 0.546 176.360 175.800 0.023 0.000 1.069 379 F CA -1.344 56.670 58.000 0.024 0.000 1.009 379 F CB 0.687 39.663 39.000 -0.041 0.000 1.276 379 F HN -0.095 nan 8.300 nan 0.000 0.492 380 D N 0.705 121.229 120.400 0.207 0.000 2.424 380 D HA 0.078 4.718 4.640 0.000 0.000 0.244 380 D C -0.016 176.340 176.300 0.093 0.000 1.134 380 D CA 0.679 54.742 54.000 0.104 0.000 0.881 380 D CB 0.453 41.278 40.800 0.043 0.000 1.191 380 D HN 0.446 nan 8.370 nan 0.000 0.445 381 Q N 2.342 122.191 119.800 0.082 0.000 2.452 381 Q HA -0.314 4.026 4.340 0.000 0.000 0.248 381 Q C 0.541 176.648 176.000 0.178 0.000 0.874 381 Q CA 0.965 56.836 55.803 0.113 0.000 1.208 381 Q CB -2.462 26.305 28.738 0.048 0.000 1.569 381 Q HN 1.017 nan 8.270 nan 0.000 0.579 382 A N -1.656 121.261 122.820 0.163 0.000 2.704 382 A HA -0.108 4.212 4.320 0.000 0.000 0.299 382 A C -0.179 177.482 177.584 0.128 0.000 1.507 382 A CA 1.917 54.024 52.037 0.118 0.000 0.776 382 A CB -2.125 16.927 19.000 0.088 0.000 1.027 382 A HN 0.624 nan 8.150 nan 0.000 0.475 383 W N -1.231 120.039 121.300 -0.051 0.000 3.032 383 W HA 0.596 5.256 4.660 0.000 0.000 0.335 383 W C -1.137 175.219 176.519 -0.272 0.000 1.154 383 W CA -0.307 56.982 57.345 -0.093 0.000 1.204 383 W CB 1.570 31.061 29.460 0.052 0.000 1.416 383 W HN 0.747 nan 8.180 nan 0.000 0.521 384 V N 6.265 125.318 119.914 -1.434 0.000 2.841 384 V HA 0.415 4.535 4.120 0.000 0.000 0.310 384 V C -1.019 173.885 176.094 -1.983 0.000 1.090 384 V CA -0.936 60.348 62.300 -1.694 0.000 0.930 384 V CB 1.966 32.764 31.823 -1.707 0.000 1.014 384 V HN 0.567 nan 8.190 nan 0.000 0.425 385 N N 5.083 122.866 118.700 -1.527 0.000 2.406 385 N HA 0.230 4.970 4.740 0.000 0.000 0.265 385 N C -0.669 174.521 175.510 -0.532 0.000 1.203 385 N CA 0.517 53.105 53.050 -0.770 0.000 0.945 385 N CB 0.471 38.794 38.487 -0.272 0.000 1.165 385 N HN 0.854 nan 8.380 nan 0.000 0.485 386 Q N 2.000 121.525 119.800 -0.458 0.000 2.353 386 Q HA 0.149 4.489 4.340 0.000 0.000 0.275 386 Q C -1.503 174.195 176.000 -0.504 0.000 1.029 386 Q CA -0.728 54.775 55.803 -0.500 0.000 0.848 386 Q CB 1.618 29.972 28.738 -0.641 0.000 1.390 386 Q HN 0.513 nan 8.270 nan 0.000 0.401 387 Q N 2.546 122.144 119.800 -0.338 0.000 2.304 387 Q HA 0.117 4.457 4.340 0.000 0.000 0.260 387 Q C -0.954 174.898 176.000 -0.247 0.000 0.965 387 Q CA 0.363 56.070 55.803 -0.161 0.000 0.898 387 Q CB 0.555 29.279 28.738 -0.023 0.000 1.196 387 Q HN 0.827 nan 8.270 nan 0.000 0.402 388 Y N 2.350 122.717 120.300 0.111 0.000 2.638 388 Y HA 0.213 4.763 4.550 0.000 0.000 0.275 388 Y C 0.278 176.209 175.900 0.052 0.000 1.122 388 Y CA -0.267 57.876 58.100 0.071 0.000 1.266 388 Y CB 0.677 39.176 38.460 0.066 0.000 1.317 388 Y HN 0.457 nan 8.280 nan 0.000 0.501 389 L N 3.160 124.505 121.223 0.203 0.000 2.456 389 L HA 0.167 4.507 4.340 0.000 0.000 0.272 389 L C -2.138 174.790 176.870 0.098 0.000 1.189 389 L CA -1.796 53.128 54.840 0.139 0.000 0.846 389 L CB 0.347 42.475 42.059 0.115 0.000 1.111 389 L HN -0.116 nan 8.230 nan 0.000 0.475 390 P HA -0.003 nan 4.420 nan 0.000 0.269 390 P C -0.228 177.107 177.300 0.057 0.000 1.217 390 P CA -0.206 62.931 63.100 0.062 0.000 0.783 390 P CB 0.531 32.264 31.700 0.055 0.000 0.898 391 D N 0.756 121.185 120.400 0.048 0.000 2.123 391 D HA -0.169 4.471 4.640 0.000 0.000 0.196 391 D C 1.499 177.820 176.300 0.034 0.000 0.992 391 D CA 1.558 55.581 54.000 0.039 0.000 0.833 391 D CB -0.294 40.526 40.800 0.033 0.000 0.954 391 D HN 0.438 nan 8.370 nan 0.000 0.455 392 K N -0.331 120.091 120.400 0.036 0.000 2.283 392 K HA 0.023 4.343 4.320 0.000 0.000 0.202 392 K C 0.998 177.623 176.600 0.041 0.000 1.048 392 K CA 0.558 56.866 56.287 0.035 0.000 0.948 392 K CB 0.163 32.684 32.500 0.035 0.000 0.742 392 K HN 0.206 nan 8.250 nan 0.000 0.458 393 L N 1.434 122.687 121.223 0.050 0.000 3.110 393 L HA 0.111 4.451 4.340 0.000 0.000 0.266 393 L C 1.540 178.428 176.870 0.029 0.000 1.257 393 L CA -0.358 54.514 54.840 0.052 0.000 1.038 393 L CB 0.419 42.538 42.059 0.100 0.000 1.395 393 L HN -0.020 nan 8.230 nan 0.000 0.566 394 K N -0.297 120.119 120.400 0.027 0.000 2.283 394 K HA -0.071 4.249 4.320 0.000 0.000 0.202 394 K C 0.565 177.169 176.600 0.005 0.000 1.048 394 K CA 1.311 57.613 56.287 0.024 0.000 0.948 394 K CB 0.049 32.565 32.500 0.026 0.000 0.742 394 K HN 0.301 nan 8.250 nan 0.000 0.458 395 N N 0.985 119.679 118.700 -0.011 0.000 2.236 395 N HA 0.106 4.846 4.740 0.000 0.000 0.196 395 N C -0.185 175.282 175.510 -0.071 0.000 1.114 395 N CA 0.272 53.306 53.050 -0.025 0.000 0.859 395 N CB 0.740 39.220 38.487 -0.013 0.000 0.982 395 N HN 0.265 nan 8.380 nan 0.000 0.493 396 A N 0.946 123.691 122.820 -0.125 0.000 2.488 396 A HA 0.184 4.504 4.320 0.000 0.000 0.249 396 A C 0.151 177.490 177.584 -0.409 0.000 1.083 396 A CA 0.254 52.103 52.037 -0.312 0.000 0.768 396 A CB 0.295 19.037 19.000 -0.430 0.000 1.017 396 A HN 0.185 nan 8.150 nan 0.000 0.496 397 Q N 1.324 120.881 119.800 -0.405 0.000 2.320 397 Q HA 0.418 4.758 4.340 0.000 0.000 0.268 397 Q C -0.982 174.877 176.000 -0.235 0.000 1.023 397 Q CA -0.439 55.219 55.803 -0.242 0.000 0.744 397 Q CB 1.388 30.108 28.738 -0.029 0.000 1.246 397 Q HN 0.846 nan 8.270 nan 0.000 0.462 398 Y N 0.342 120.706 120.300 0.107 0.000 2.464 398 Y HA 0.047 4.597 4.550 0.000 0.000 0.288 398 Y C 0.350 176.298 175.900 0.079 0.000 1.133 398 Y CA -0.099 58.046 58.100 0.074 0.000 1.223 398 Y CB 0.237 38.739 38.460 0.069 0.000 1.187 398 Y HN 0.564 nan 8.280 nan 0.000 0.539 399 Y N 4.198 124.542 120.300 0.073 0.000 2.365 399 Y HA 0.313 4.863 4.550 0.000 0.000 0.340 399 Y C -0.373 175.365 175.900 -0.269 0.000 1.016 399 Y CA -1.439 56.590 58.100 -0.120 0.000 1.196 399 Y CB 0.206 38.534 38.460 -0.220 0.000 1.167 399 Y HN 0.161 nan 8.280 nan 0.000 0.509 400 Q N 8.314 127.708 119.800 -0.676 0.000 2.381 400 Q HA 0.416 4.756 4.340 0.000 0.000 0.263 400 Q C -2.891 172.521 176.000 -0.980 0.000 1.030 400 Q CA -2.357 53.035 55.803 -0.685 0.000 0.772 400 Q CB 1.621 30.207 28.738 -0.253 0.000 1.232 400 Q HN 0.453 nan 8.270 nan 0.000 0.476 401 P HA 0.005 nan 4.420 nan 0.000 0.268 401 P C -0.584 176.537 177.300 -0.299 0.000 1.205 401 P CA 0.177 62.778 63.100 -0.833 0.000 0.771 401 P CB 1.025 32.393 31.700 -0.553 0.000 0.858 402 K N 1.670 121.986 120.400 -0.141 0.000 2.168 402 K HA 0.248 4.568 4.320 0.000 0.000 0.239 402 K C 0.339 176.939 176.600 0.001 0.000 0.999 402 K CA -0.511 55.748 56.287 -0.046 0.000 0.900 402 K CB 0.897 33.388 32.500 -0.015 0.000 1.111 402 K HN 0.471 nan 8.250 nan 0.000 0.452 403 D N -0.520 119.887 120.400 0.012 0.000 2.740 403 D HA -0.034 4.606 4.640 0.000 0.000 0.301 403 D C 0.725 177.040 176.300 0.024 0.000 1.408 403 D CA -0.152 53.862 54.000 0.024 0.000 0.808 403 D CB -0.058 40.756 40.800 0.023 0.000 1.128 403 D HN 0.530 nan 8.370 nan 0.000 0.465 404 T N -3.033 111.536 114.554 0.025 0.000 2.995 404 T HA 0.229 4.579 4.350 0.000 0.000 0.269 404 T C 1.132 175.850 174.700 0.029 0.000 1.091 404 T CA 0.700 62.813 62.100 0.022 0.000 1.128 404 T CB 0.155 69.035 68.868 0.019 0.000 0.891 404 T HN 0.256 nan 8.240 nan 0.000 0.492 405 G N -0.452 108.375 108.800 0.045 0.000 2.605 405 G HA2 0.522 4.482 3.960 0.000 0.000 0.296 405 G HA3 0.522 4.482 3.960 0.000 0.000 0.296 405 G C 0.080 175.023 174.900 0.071 0.000 1.304 405 G CA -0.934 44.200 45.100 0.056 0.000 0.941 405 G HN 0.026 nan 8.290 nan 0.000 0.475 406 K N -0.501 119.944 120.400 0.075 0.000 2.217 406 K HA -0.055 4.265 4.320 0.000 0.000 0.202 406 K C 1.630 178.281 176.600 0.084 0.000 1.051 406 K CA 0.870 57.197 56.287 0.066 0.000 0.952 406 K CB -0.049 32.486 32.500 0.058 0.000 0.736 406 K HN 0.542 nan 8.250 nan 0.000 0.453 407 Y N 1.790 122.099 120.300 0.015 0.000 2.184 407 Y HA -0.168 4.382 4.550 0.000 0.000 0.290 407 Y C 2.293 178.208 175.900 0.025 0.000 1.129 407 Y CA 1.532 59.642 58.100 0.017 0.000 1.144 407 Y CB 0.188 38.657 38.460 0.015 0.000 0.995 407 Y HN 0.038 nan 8.280 nan 0.000 0.513 408 E N -0.365 119.954 120.200 0.197 0.000 2.208 408 E HA -0.227 4.123 4.350 0.000 0.000 0.193 408 E C 2.059 178.685 176.600 0.044 0.000 0.988 408 E CA 0.728 57.204 56.400 0.127 0.000 0.828 408 E CB 0.001 29.796 29.700 0.157 0.000 0.763 408 E HN 0.624 nan 8.360 nan 0.000 0.478 409 Q N -0.160 119.658 119.800 0.031 0.000 2.077 409 Q HA -0.217 4.123 4.340 0.000 0.000 0.206 409 Q C 2.114 178.103 176.000 -0.018 0.000 0.989 409 Q CA 1.790 57.601 55.803 0.014 0.000 0.853 409 Q CB -0.149 28.598 28.738 0.015 0.000 0.907 409 Q HN 0.303 nan 8.270 nan 0.000 0.418 410 A N 0.315 123.090 122.820 -0.075 0.000 1.929 410 A HA -0.108 4.212 4.320 0.000 0.000 0.216 410 A C 1.993 179.503 177.584 -0.123 0.000 1.176 410 A CA 0.854 52.822 52.037 -0.115 0.000 0.628 410 A CB -0.491 18.401 19.000 -0.181 0.000 0.816 410 A HN 0.294 nan 8.150 nan 0.000 0.444 411 L N -0.789 120.350 121.223 -0.142 0.000 2.093 411 L HA -0.099 4.241 4.340 0.000 0.000 0.208 411 L C 2.811 179.682 176.870 0.002 0.000 1.085 411 L CA 1.088 55.878 54.840 -0.083 0.000 0.755 411 L CB -0.893 41.138 42.059 -0.048 0.000 0.904 411 L HN 0.488 nan 8.230 nan 0.000 0.435 412 G N -0.687 108.124 108.800 0.017 0.000 2.422 412 G HA2 -0.257 3.703 3.960 0.000 0.000 0.218 412 G HA3 -0.257 3.703 3.960 0.000 0.000 0.218 412 G C 1.515 176.441 174.900 0.043 0.000 1.146 412 G CA 0.354 45.457 45.100 0.004 0.000 0.769 412 G HN 0.369 nan 8.290 nan 0.000 0.547 413 Q N -0.776 119.050 119.800 0.043 0.000 2.124 413 Q HA -0.113 4.227 4.340 0.000 0.000 0.202 413 Q C 2.595 178.557 176.000 -0.063 0.000 0.977 413 Q CA 1.457 57.280 55.803 0.033 0.000 0.850 413 Q CB -0.126 28.606 28.738 -0.010 0.000 0.901 413 Q HN 0.452 nan 8.270 nan 0.000 0.429 414 Q N -0.281 119.460 119.800 -0.098 0.000 2.119 414 Q HA -0.193 4.147 4.340 0.000 0.000 0.201 414 Q C 1.579 177.448 176.000 -0.219 0.000 0.972 414 Q CA 1.409 57.099 55.803 -0.188 0.000 0.847 414 Q CB -0.372 28.286 28.738 -0.133 0.000 0.903 414 Q HN 0.494 nan 8.270 nan 0.000 0.433 415 Y N -0.440 119.707 120.300 -0.256 0.000 2.097 415 Y HA -0.308 4.242 4.550 0.000 0.000 0.282 415 Y C 1.582 177.268 175.900 -0.356 0.000 1.152 415 Y CA 2.191 60.110 58.100 -0.302 0.000 1.136 415 Y CB -0.465 37.800 38.460 -0.325 0.000 0.975 415 Y HN 0.252 nan 8.280 nan 0.000 0.498 416 Y N -0.608 119.614 120.300 -0.129 0.000 2.314 416 Y HA -0.119 4.431 4.550 0.000 0.000 0.293 416 Y C 2.764 178.436 175.900 -0.381 0.000 1.129 416 Y CA 1.051 59.008 58.100 -0.238 0.000 1.201 416 Y CB -0.300 38.104 38.460 -0.094 0.000 0.999 416 Y HN 0.015 nan 8.280 nan 0.000 0.541 417 R N 0.887 121.174 120.500 -0.354 0.000 2.091 417 R HA -0.186 4.154 4.340 0.000 0.000 0.238 417 R C 1.957 177.533 176.300 -1.206 0.000 1.136 417 R CA 1.820 57.474 56.100 -0.744 0.000 0.959 417 R CB -0.463 29.346 30.300 -0.818 0.000 0.856 417 R HN 0.340 nan 8.270 nan 0.000 0.437 418 I N 1.009 120.966 120.570 -1.022 0.000 2.226 418 I HA -0.283 3.887 4.170 0.000 0.000 0.245 418 I C 2.263 178.114 176.117 -0.442 0.000 1.100 418 I CA 1.403 62.193 61.300 -0.851 0.000 1.374 418 I CB -0.155 37.518 38.000 -0.545 0.000 1.057 418 I HN 0.146 nan 8.210 nan 0.000 0.413 419 K N 0.484 120.652 120.400 -0.387 0.000 2.147 419 K HA -0.200 4.120 4.320 0.000 0.000 0.205 419 K C 1.958 178.487 176.600 -0.119 0.000 1.049 419 K CA 1.416 57.576 56.287 -0.212 0.000 0.936 419 K CB -0.163 32.220 32.500 -0.195 0.000 0.722 419 K HN 0.431 nan 8.250 nan 0.000 0.446 420 E N -0.428 119.661 120.200 -0.185 0.000 2.107 420 E HA -0.145 4.205 4.350 0.000 0.000 0.191 420 E C 1.776 178.397 176.600 0.034 0.000 0.982 420 E CA 0.720 57.060 56.400 -0.099 0.000 0.809 420 E CB 0.010 29.617 29.700 -0.154 0.000 0.756 420 E HN 0.341 nan 8.360 nan 0.000 0.459 421 W N 1.498 122.692 121.300 -0.177 0.000 2.402 421 W HA -0.055 4.605 4.660 0.000 0.000 0.286 421 W C 1.671 178.204 176.519 0.023 0.000 1.221 421 W CA 0.678 57.914 57.345 -0.181 0.000 1.257 421 W CB -0.376 28.717 29.460 -0.612 0.000 1.120 421 W HN 0.038 nan 8.180 nan 0.000 0.551 422 K N -0.021 120.539 120.400 0.265 0.000 2.366 422 K HA -0.041 4.279 4.320 0.000 0.000 0.198 422 K C 0.629 177.322 176.600 0.155 0.000 1.044 422 K CA 0.609 57.058 56.287 0.271 0.000 0.973 422 K CB 0.054 32.693 32.500 0.230 0.000 0.767 422 K HN 0.190 nan 8.250 nan 0.000 0.475 423 E N 0.000 120.267 120.200 0.112 0.000 2.725 423 E HA 0.000 4.350 4.350 0.000 0.000 0.291 423 E CA 0.000 56.443 56.400 0.072 0.000 0.976 423 E CB 0.000 29.725 29.700 0.042 0.000 0.812 423 E HN 0.000 nan 8.360 nan 0.000 0.440