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 2qw6_1_D DATA FIRST_RESID 241 DATA SEQUENCE YDVISAFQKS IRGSDVDAAL HYLARLVEAG DLASICRRLM VIGYEDIXXX DATA SEQUENCE NPAAAARTVN AVLAAEKLGL PEARIPLADV VVDLCLSPK 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 241 Y HA 0.000 nan 4.550 nan 0.000 0.201 241 Y C 0.000 175.906 175.900 0.010 0.000 1.272 241 Y CA 0.000 58.106 58.100 0.010 0.000 1.940 241 Y CB 0.000 38.474 38.460 0.024 0.000 1.050 242 D N 2.765 122.948 120.400 -0.361 0.000 2.552 242 D HA 0.406 5.042 4.640 -0.007 0.000 0.239 242 D C 0.203 176.177 176.300 -0.544 0.000 1.139 242 D CA -0.555 53.285 54.000 -0.266 0.000 0.914 242 D CB 1.559 42.291 40.800 -0.113 0.000 1.461 242 D HN 0.379 nan 8.370 nan 0.000 0.462 243 V N 0.760 120.510 119.914 -0.272 0.000 2.358 243 V HA -0.141 3.975 4.120 -0.007 0.000 0.246 243 V C 1.755 177.649 176.094 -0.333 0.000 1.047 243 V CA 1.483 63.614 62.300 -0.282 0.000 1.035 243 V CB -0.676 31.173 31.823 0.043 0.000 0.658 243 V HN 0.681 nan 8.190 nan 0.000 0.452 244 I N 0.850 121.307 120.570 -0.189 0.000 2.286 244 I HA -0.166 4.000 4.170 -0.007 0.000 0.248 244 I C 2.512 178.588 176.117 -0.068 0.000 1.115 244 I CA 2.231 63.483 61.300 -0.080 0.000 1.392 244 I CB -0.261 37.711 38.000 -0.047 0.000 1.065 244 I HN 0.401 nan 8.210 nan 0.000 0.418 245 S N 0.646 116.242 115.700 -0.174 0.000 2.383 245 S HA -0.050 4.416 4.470 -0.007 0.000 0.227 245 S C 2.164 176.609 174.600 -0.257 0.000 1.026 245 S CA 1.008 59.101 58.200 -0.179 0.000 0.981 245 S CB -0.544 62.550 63.200 -0.176 0.000 0.818 245 S HN 0.634 nan 8.310 nan 0.000 0.472 246 A N 1.215 123.759 122.820 -0.461 0.000 1.930 246 A HA -0.005 4.311 4.320 -0.007 0.000 0.217 246 A C 1.843 179.090 177.584 -0.562 0.000 1.175 246 A CA 1.127 52.831 52.037 -0.555 0.000 0.627 246 A CB -0.838 17.661 19.000 -0.835 0.000 0.815 246 A HN 0.462 nan 8.150 nan 0.000 0.443 247 F N 0.834 120.306 119.950 -0.798 0.000 2.065 247 F HA -0.278 4.249 4.527 0.000 0.000 0.298 247 F C 2.423 178.129 175.800 -0.157 0.000 1.112 247 F CA 2.426 60.201 58.000 -0.375 0.000 1.212 247 F CB -0.697 38.164 39.000 -0.232 0.000 0.975 247 F HN 0.416 nan 8.300 nan 0.000 0.476 248 Q N 0.456 120.121 119.800 -0.224 0.000 2.045 248 Q HA -0.273 4.063 4.340 -0.007 0.000 0.206 248 Q C 2.292 178.168 176.000 -0.207 0.000 0.991 248 Q CA 2.342 57.989 55.803 -0.259 0.000 0.851 248 Q CB -0.216 28.449 28.738 -0.121 0.000 0.911 248 Q HN 0.464 nan 8.270 nan 0.000 0.418 249 K N -0.132 120.179 120.400 -0.149 0.000 2.044 249 K HA -0.155 4.161 4.320 -0.007 0.000 0.210 249 K C 2.260 178.819 176.600 -0.068 0.000 1.049 249 K CA 1.747 57.979 56.287 -0.091 0.000 0.927 249 K CB -0.145 32.319 32.500 -0.060 0.000 0.713 249 K HN 0.158 nan 8.250 nan 0.000 0.443 250 S N 1.205 116.874 115.700 -0.052 0.000 2.383 250 S HA -0.141 4.325 4.470 -0.007 0.000 0.229 250 S C 1.993 176.560 174.600 -0.056 0.000 1.030 250 S CA 1.223 59.431 58.200 0.014 0.000 1.002 250 S CB -0.293 62.994 63.200 0.146 0.000 0.829 250 S HN 0.220 nan 8.310 nan 0.000 0.467 251 I N 1.174 121.643 120.570 -0.168 0.000 2.233 251 I HA -0.138 4.028 4.170 -0.007 0.000 0.243 251 I C 2.688 178.733 176.117 -0.119 0.000 1.093 251 I CA 0.954 62.142 61.300 -0.186 0.000 1.380 251 I CB -0.341 37.460 38.000 -0.331 0.000 1.067 251 I HN 0.162 nan 8.210 nan 0.000 0.413 252 R N 0.804 121.235 120.500 -0.114 0.000 2.113 252 R HA -0.176 4.160 4.340 -0.007 0.000 0.244 252 R C 2.089 178.360 176.300 -0.047 0.000 1.142 252 R CA 1.723 57.779 56.100 -0.073 0.000 0.953 252 R CB -0.908 29.353 30.300 -0.064 0.000 0.860 252 R HN 0.448 nan 8.270 nan 0.000 0.438 253 G N -0.381 108.397 108.800 -0.036 0.000 3.026 253 G HA2 -0.036 3.920 3.960 -0.007 0.000 0.208 253 G HA3 -0.036 3.920 3.960 -0.007 0.000 0.208 253 G C 0.202 175.094 174.900 -0.013 0.000 1.169 253 G CA 0.301 45.392 45.100 -0.016 0.000 0.788 253 G HN 0.216 nan 8.290 nan 0.000 0.533 254 S N -0.462 115.223 115.700 -0.025 0.000 3.561 254 S HA -0.196 4.270 4.470 -0.007 0.000 0.318 254 S C 0.128 174.725 174.600 -0.005 0.000 1.181 254 S CA 0.917 59.105 58.200 -0.020 0.000 0.916 254 S CB -1.221 61.969 63.200 -0.016 0.000 0.966 254 S HN 0.625 nan 8.310 nan 0.000 0.550 255 D N 1.105 121.508 120.400 0.005 0.000 2.500 255 D HA 0.492 5.128 4.640 -0.007 0.000 0.219 255 D C 1.110 177.434 176.300 0.040 0.000 1.137 255 D CA -0.337 53.679 54.000 0.026 0.000 0.946 255 D CB 0.637 41.463 40.800 0.044 0.000 1.022 255 D HN 0.041 nan 8.370 nan 0.000 0.518 256 V N 3.476 123.408 119.914 0.031 0.000 2.250 256 V HA -0.309 3.807 4.120 -0.007 0.000 0.250 256 V C 1.758 177.894 176.094 0.069 0.000 1.060 256 V CA 2.026 64.352 62.300 0.043 0.000 1.030 256 V CB -0.287 31.554 31.823 0.030 0.000 0.643 256 V HN 0.538 nan 8.190 nan 0.000 0.445 257 D N 0.138 120.570 120.400 0.055 0.000 2.097 257 D HA -0.136 4.500 4.640 -0.007 0.000 0.195 257 D C 2.232 178.581 176.300 0.082 0.000 0.989 257 D CA 1.751 55.784 54.000 0.055 0.000 0.827 257 D CB -0.454 40.360 40.800 0.024 0.000 0.966 257 D HN 0.471 nan 8.370 nan 0.000 0.456 258 A N 1.210 124.081 122.820 0.084 0.000 1.902 258 A HA -0.072 4.244 4.320 -0.007 0.000 0.217 258 A C 2.340 180.101 177.584 0.294 0.000 1.181 258 A CA 2.391 54.501 52.037 0.121 0.000 0.623 258 A CB -0.721 18.379 19.000 0.167 0.000 0.818 258 A HN 0.250 nan 8.150 nan 0.000 0.443 259 A N -0.377 122.615 122.820 0.286 0.000 1.898 259 A HA 0.002 4.318 4.320 -0.007 0.000 0.216 259 A C 2.144 179.995 177.584 0.444 0.000 1.181 259 A CA 1.467 53.738 52.037 0.389 0.000 0.620 259 A CB -0.562 18.524 19.000 0.142 0.000 0.819 259 A HN 0.470 nan 8.150 nan 0.000 0.442 260 L N -1.502 119.875 121.223 0.256 0.000 2.156 260 L HA -0.139 4.197 4.340 -0.007 0.000 0.208 260 L C 2.541 179.488 176.870 0.128 0.000 1.095 260 L CA 1.453 56.401 54.840 0.181 0.000 0.770 260 L CB -0.694 41.434 42.059 0.114 0.000 0.914 260 L HN 0.673 nan 8.230 nan 0.000 0.439 261 H N -0.314 118.770 119.070 0.024 0.000 2.289 261 H HA -0.259 4.293 4.556 -0.007 0.000 0.296 261 H C 2.102 177.384 175.328 -0.077 0.000 1.091 261 H CA 2.237 58.232 56.048 -0.090 0.000 1.274 261 H CB -0.242 29.375 29.762 -0.242 0.000 1.364 261 H HN 0.193 nan 8.280 nan 0.000 0.490 262 Y N -0.430 119.883 120.300 0.021 0.000 2.200 262 Y HA -0.121 4.424 4.550 -0.008 0.000 0.290 262 Y C 2.587 178.346 175.900 -0.236 0.000 1.137 262 Y CA 1.129 59.191 58.100 -0.065 0.000 1.163 262 Y CB -0.808 37.783 38.460 0.217 0.000 0.988 262 Y HN 0.294 nan 8.280 nan 0.000 0.518 263 L N 0.321 121.528 121.223 -0.028 0.000 2.012 263 L HA -0.213 4.123 4.340 -0.007 0.000 0.210 263 L C 2.396 179.168 176.870 -0.163 0.000 1.073 263 L CA 2.156 56.852 54.840 -0.240 0.000 0.748 263 L CB -1.116 40.936 42.059 -0.013 0.000 0.891 263 L HN 0.141 nan 8.230 nan 0.000 0.431 264 A N -0.440 122.317 122.820 -0.105 0.000 1.940 264 A HA -0.253 4.063 4.320 -0.007 0.000 0.219 264 A C 2.403 179.911 177.584 -0.126 0.000 1.176 264 A CA 2.033 54.009 52.037 -0.102 0.000 0.631 264 A CB -0.600 18.347 19.000 -0.089 0.000 0.814 264 A HN 0.558 nan 8.150 nan 0.000 0.446 265 R N -0.778 119.619 120.500 -0.172 0.000 2.092 265 R HA 0.029 4.365 4.340 -0.007 0.000 0.231 265 R C 1.977 178.210 176.300 -0.111 0.000 1.119 265 R CA 1.304 57.320 56.100 -0.139 0.000 0.970 265 R CB -0.403 29.806 30.300 -0.151 0.000 0.864 265 R HN 0.507 nan 8.270 nan 0.000 0.440 266 L N -0.208 120.923 121.223 -0.154 0.000 2.109 266 L HA -0.108 4.228 4.340 -0.007 0.000 0.207 266 L C 2.287 179.078 176.870 -0.132 0.000 1.086 266 L CA 0.650 55.388 54.840 -0.169 0.000 0.760 266 L CB -0.275 41.599 42.059 -0.307 0.000 0.910 266 L HN 0.011 nan 8.230 nan 0.000 0.437 267 V N 0.173 120.011 119.914 -0.127 0.000 2.295 267 V HA -0.303 3.813 4.120 -0.007 0.000 0.246 267 V C 2.555 178.611 176.094 -0.063 0.000 1.049 267 V CA 2.131 64.379 62.300 -0.086 0.000 1.024 267 V CB -0.298 31.482 31.823 -0.073 0.000 0.648 267 V HN 0.487 nan 8.190 nan 0.000 0.447 268 E N 0.751 120.913 120.200 -0.063 0.000 2.058 268 E HA -0.215 4.131 4.350 -0.007 0.000 0.194 268 E C 2.102 178.678 176.600 -0.040 0.000 0.997 268 E CA 1.927 58.299 56.400 -0.046 0.000 0.801 268 E CB -0.540 29.132 29.700 -0.047 0.000 0.746 268 E HN 0.502 nan 8.360 nan 0.000 0.450 269 A N -0.401 122.392 122.820 -0.046 0.000 1.908 269 A HA 0.057 4.373 4.320 -0.007 0.000 0.218 269 A C 2.115 179.678 177.584 -0.035 0.000 1.181 269 A CA 1.959 53.974 52.037 -0.037 0.000 0.627 269 A CB -1.011 17.966 19.000 -0.039 0.000 0.818 269 A HN 0.823 nan 8.150 nan 0.000 0.445 270 G N -1.207 107.566 108.800 -0.045 0.000 2.144 270 G HA2 -0.200 3.756 3.960 -0.007 0.000 0.218 270 G HA3 -0.200 3.756 3.960 -0.007 0.000 0.218 270 G C -0.035 174.845 174.900 -0.034 0.000 0.988 270 G CA 0.463 45.540 45.100 -0.038 0.000 0.659 270 G HN 0.585 nan 8.290 nan 0.000 0.522 271 D N 0.841 121.217 120.400 -0.040 0.000 2.551 271 D HA 0.328 4.964 4.640 -0.007 0.000 0.223 271 D C 1.749 178.028 176.300 -0.036 0.000 1.144 271 D CA -0.540 53.439 54.000 -0.034 0.000 1.025 271 D CB 0.173 40.953 40.800 -0.033 0.000 1.085 271 D HN 0.134 nan 8.370 nan 0.000 0.506 272 L N 3.605 124.811 121.223 -0.028 0.000 2.042 272 L HA -0.106 4.230 4.340 -0.007 0.000 0.210 272 L C 2.080 178.942 176.870 -0.014 0.000 1.076 272 L CA 2.100 56.926 54.840 -0.024 0.000 0.749 272 L CB -0.724 41.325 42.059 -0.016 0.000 0.893 272 L HN 0.351 nan 8.230 nan 0.000 0.432 273 A N -1.712 121.103 122.820 -0.010 0.000 1.908 273 A HA -0.205 4.111 4.320 -0.007 0.000 0.218 273 A C 2.415 179.999 177.584 0.000 0.000 1.181 273 A CA 2.059 54.095 52.037 -0.002 0.000 0.627 273 A CB -0.941 18.057 19.000 -0.003 0.000 0.818 273 A HN 0.517 nan 8.150 nan 0.000 0.445 274 S N -0.284 115.411 115.700 -0.008 0.000 2.383 274 S HA -0.088 4.378 4.470 -0.007 0.000 0.227 274 S C 1.794 176.394 174.600 0.001 0.000 1.026 274 S CA 1.414 59.610 58.200 -0.007 0.000 0.981 274 S CB -0.481 62.707 63.200 -0.020 0.000 0.818 274 S HN 0.553 nan 8.310 nan 0.000 0.472 275 I N 0.926 121.485 120.570 -0.018 0.000 2.179 275 I HA -0.227 3.939 4.170 -0.007 0.000 0.242 275 I C 2.389 178.540 176.117 0.056 0.000 1.088 275 I CA 0.813 62.106 61.300 -0.012 0.000 1.357 275 I CB -0.619 37.335 38.000 -0.077 0.000 1.051 275 I HN 0.345 nan 8.210 nan 0.000 0.409 276 C N 0.764 120.086 119.300 0.038 0.000 2.413 276 C HA -0.154 4.302 4.460 -0.007 0.000 0.276 276 C C 2.945 177.970 174.990 0.059 0.000 1.236 276 C CA 0.840 59.888 59.018 0.051 0.000 1.735 276 C CB -1.282 26.477 27.740 0.033 0.000 2.031 276 C HN 0.419 nan 8.230 nan 0.000 0.474 277 R N 0.280 120.807 120.500 0.045 0.000 2.083 277 R HA -0.160 4.176 4.340 -0.007 0.000 0.237 277 R C 2.419 178.755 176.300 0.060 0.000 1.137 277 R CA 1.585 57.712 56.100 0.044 0.000 0.951 277 R CB -0.389 29.927 30.300 0.027 0.000 0.851 277 R HN 0.332 nan 8.270 nan 0.000 0.434 278 R N 1.128 121.673 120.500 0.075 0.000 2.081 278 R HA -0.035 4.302 4.340 -0.007 0.000 0.235 278 R C 2.108 178.467 176.300 0.099 0.000 1.131 278 R CA 1.333 57.489 56.100 0.092 0.000 0.960 278 R CB -0.655 29.729 30.300 0.140 0.000 0.856 278 R HN 0.208 nan 8.270 nan 0.000 0.436 279 L N -0.582 120.720 121.223 0.131 0.000 2.083 279 L HA -0.161 4.175 4.340 -0.007 0.000 0.209 279 L C 2.425 179.342 176.870 0.078 0.000 1.083 279 L CA 1.408 56.309 54.840 0.102 0.000 0.752 279 L CB -0.316 41.822 42.059 0.130 0.000 0.899 279 L HN 0.264 nan 8.230 nan 0.000 0.433 280 M N -1.188 118.474 119.600 0.103 0.000 2.132 280 M HA -0.177 4.299 4.480 -0.007 0.000 0.263 280 M C 2.269 178.685 176.300 0.194 0.000 1.065 280 M CA 1.320 56.719 55.300 0.165 0.000 1.122 280 M CB -0.218 32.473 32.600 0.152 0.000 1.365 280 M HN 0.066 nan 8.290 nan 0.000 0.411 281 V N 0.665 120.648 119.914 0.114 0.000 2.295 281 V HA -0.275 3.841 4.120 -0.007 0.000 0.246 281 V C 2.170 178.307 176.094 0.072 0.000 1.049 281 V CA 1.798 64.154 62.300 0.092 0.000 1.024 281 V CB -0.560 31.293 31.823 0.050 0.000 0.648 281 V HN 0.416 nan 8.190 nan 0.000 0.447 282 I N 0.704 121.291 120.570 0.028 0.000 2.127 282 I HA -0.202 3.965 4.170 -0.007 0.000 0.241 282 I C 2.685 178.780 176.117 -0.037 0.000 1.075 282 I CA 1.835 63.121 61.300 -0.024 0.000 1.334 282 I CB -1.102 36.852 38.000 -0.076 0.000 1.040 282 I HN 0.409 nan 8.210 nan 0.000 0.405 283 G N 0.080 108.854 108.800 -0.044 0.000 2.513 283 G HA2 -0.303 3.653 3.960 -0.007 0.000 0.219 283 G HA3 -0.303 3.653 3.960 -0.007 0.000 0.219 283 G C 1.484 176.241 174.900 -0.238 0.000 1.160 283 G CA 1.156 46.166 45.100 -0.150 0.000 0.767 283 G HN 0.360 nan 8.290 nan 0.000 0.571 284 Y N 0.016 120.308 120.300 -0.013 0.000 2.490 284 Y HA 0.192 4.739 4.550 -0.004 0.000 0.285 284 Y C 2.643 178.535 175.900 -0.014 0.000 1.117 284 Y CA 1.099 59.192 58.100 -0.011 0.000 1.262 284 Y CB 0.243 38.698 38.460 -0.007 0.000 1.043 284 Y HN 0.378 nan 8.280 nan 0.000 0.553 285 E N 0.078 120.333 120.200 0.092 0.000 2.057 285 E HA -0.124 4.222 4.350 -0.007 0.000 0.190 285 E C 1.054 177.659 176.600 0.009 0.000 0.969 285 E CA 1.265 57.694 56.400 0.048 0.000 0.812 285 E CB 0.169 29.889 29.700 0.034 0.000 0.777 285 E HN 0.296 nan 8.360 nan 0.000 0.455 286 D N -0.134 120.256 120.400 -0.017 0.000 2.301 286 D HA 0.087 4.723 4.640 -0.007 0.000 0.206 286 D C 0.608 176.881 176.300 -0.045 0.000 0.979 286 D CA 0.231 54.211 54.000 -0.034 0.000 0.874 286 D CB 0.578 41.349 40.800 -0.049 0.000 0.968 286 D HN 0.130 nan 8.370 nan 0.000 0.510 292 P HA -0.055 nan 4.420 nan 0.000 0.218 292 P C 1.094 178.354 177.300 -0.067 0.000 1.146 292 P CA 1.234 64.301 63.100 -0.056 0.000 0.813 292 P CB 0.369 32.062 31.700 -0.012 0.000 0.778 293 A N -0.431 122.360 122.820 -0.050 0.000 2.014 293 A HA 0.033 4.349 4.320 -0.007 0.000 0.218 293 A C 2.218 179.764 177.584 -0.065 0.000 1.163 293 A CA 1.667 53.679 52.037 -0.041 0.000 0.652 293 A CB -1.220 17.764 19.000 -0.026 0.000 0.808 293 A HN 0.216 nan 8.150 nan 0.000 0.449 294 A N -0.330 122.437 122.820 -0.088 0.000 1.935 294 A HA 0.378 4.694 4.320 -0.007 0.000 0.214 294 A C 2.430 179.912 177.584 -0.170 0.000 1.178 294 A CA 1.398 53.374 52.037 -0.100 0.000 0.640 294 A CB -0.835 18.113 19.000 -0.087 0.000 0.825 294 A HN 0.880 nan 8.150 nan 0.000 0.447 295 A N 0.264 122.920 122.820 -0.272 0.000 1.883 295 A HA 0.107 4.423 4.320 -0.007 0.000 0.217 295 A C 2.469 179.735 177.584 -0.530 0.000 1.186 295 A CA 2.184 53.873 52.037 -0.579 0.000 0.624 295 A CB -0.999 17.527 19.000 -0.791 0.000 0.822 295 A HN 1.037 nan 8.150 nan 0.000 0.444 296 A N -0.681 122.000 122.820 -0.231 0.000 1.969 296 A HA -0.095 4.221 4.320 -0.007 0.000 0.218 296 A C 2.187 179.775 177.584 0.005 0.000 1.169 296 A CA 1.253 53.286 52.037 -0.008 0.000 0.635 296 A CB -0.409 18.612 19.000 0.034 0.000 0.810 296 A HN 0.523 nan 8.150 nan 0.000 0.445 297 R N -0.726 119.753 120.500 -0.036 0.000 2.237 297 R HA -0.052 4.284 4.340 -0.007 0.000 0.219 297 R C 1.741 178.040 176.300 -0.001 0.000 1.080 297 R CA 1.408 57.501 56.100 -0.013 0.000 0.995 297 R CB -0.434 29.853 30.300 -0.022 0.000 0.875 297 R HN 0.513 nan 8.270 nan 0.000 0.462 298 T N 0.422 114.967 114.554 -0.016 0.000 2.915 298 T HA -0.065 4.281 4.350 -0.007 0.000 0.269 298 T C 1.914 176.650 174.700 0.060 0.000 1.071 298 T CA 0.928 63.037 62.100 0.015 0.000 1.132 298 T CB 0.006 68.872 68.868 -0.003 0.000 0.878 298 T HN 0.009 nan 8.240 nan 0.000 0.479 299 V N 2.240 122.207 119.914 0.087 0.000 2.379 299 V HA -0.153 3.963 4.120 -0.007 0.000 0.245 299 V C 2.259 178.387 176.094 0.057 0.000 1.044 299 V CA 1.546 63.903 62.300 0.094 0.000 1.036 299 V CB -0.737 31.162 31.823 0.126 0.000 0.664 299 V HN 0.407 nan 8.190 nan 0.000 0.453 300 N N 1.256 119.983 118.700 0.044 0.000 2.069 300 N HA -0.147 4.589 4.740 -0.007 0.000 0.191 300 N C 1.870 177.397 175.510 0.027 0.000 1.031 300 N CA 1.760 54.828 53.050 0.031 0.000 0.852 300 N CB -0.693 37.808 38.487 0.023 0.000 1.018 300 N HN 0.469 nan 8.380 nan 0.000 0.423 301 A N 0.452 123.288 122.820 0.028 0.000 1.908 301 A HA -0.100 4.216 4.320 -0.007 0.000 0.218 301 A C 2.399 180.002 177.584 0.031 0.000 1.181 301 A CA 1.367 53.421 52.037 0.028 0.000 0.627 301 A CB -0.902 18.116 19.000 0.029 0.000 0.818 301 A HN 0.129 nan 8.150 nan 0.000 0.445 302 V N 0.121 120.058 119.914 0.038 0.000 2.343 302 V HA -0.252 3.864 4.120 -0.007 0.000 0.247 302 V C 2.578 178.689 176.094 0.028 0.000 1.051 302 V CA 1.922 64.245 62.300 0.038 0.000 1.036 302 V CB -0.706 31.146 31.823 0.048 0.000 0.654 302 V HN 0.578 nan 8.190 nan 0.000 0.451 303 L N -0.031 121.209 121.223 0.028 0.000 2.012 303 L HA -0.200 4.136 4.340 -0.007 0.000 0.210 303 L C 2.765 179.646 176.870 0.017 0.000 1.073 303 L CA 1.759 56.612 54.840 0.021 0.000 0.748 303 L CB -0.894 41.178 42.059 0.022 0.000 0.891 303 L HN 0.376 nan 8.230 nan 0.000 0.431 304 A N 0.059 122.890 122.820 0.018 0.000 1.883 304 A HA -0.212 4.104 4.320 -0.007 0.000 0.217 304 A C 2.540 180.132 177.584 0.013 0.000 1.186 304 A CA 1.908 53.954 52.037 0.014 0.000 0.624 304 A CB -0.801 18.208 19.000 0.015 0.000 0.822 304 A HN 0.424 nan 8.150 nan 0.000 0.444 305 A N -0.259 122.571 122.820 0.016 0.000 1.908 305 A HA -0.206 4.110 4.320 -0.007 0.000 0.218 305 A C 1.924 179.513 177.584 0.009 0.000 1.181 305 A CA 1.766 53.810 52.037 0.013 0.000 0.627 305 A CB -0.555 18.454 19.000 0.016 0.000 0.818 305 A HN 0.666 nan 8.150 nan 0.000 0.445 306 E N -0.380 119.826 120.200 0.010 0.000 2.106 306 E HA -0.149 4.197 4.350 -0.007 0.000 0.192 306 E C 2.034 178.637 176.600 0.006 0.000 0.984 306 E CA 1.149 57.553 56.400 0.007 0.000 0.806 306 E CB -0.113 29.593 29.700 0.009 0.000 0.750 306 E HN 0.588 nan 8.360 nan 0.000 0.458 307 K N 0.484 120.888 120.400 0.007 0.000 2.097 307 K HA -0.062 4.254 4.320 -0.007 0.000 0.205 307 K C 2.148 178.750 176.600 0.004 0.000 1.050 307 K CA 0.789 57.079 56.287 0.005 0.000 0.938 307 K CB 0.024 32.528 32.500 0.007 0.000 0.718 307 K HN 0.098 nan 8.250 nan 0.000 0.442 308 L N 0.137 121.363 121.223 0.004 0.000 2.131 308 L HA 0.006 4.342 4.340 -0.007 0.000 0.206 308 L C 1.162 178.033 176.870 0.001 0.000 1.087 308 L CA 0.574 55.416 54.840 0.003 0.000 0.767 308 L CB -0.789 41.273 42.059 0.004 0.000 0.917 308 L HN 0.379 nan 8.230 nan 0.000 0.441 309 G N 0.209 109.009 108.800 0.000 0.000 2.855 309 G HA2 -0.260 3.696 3.960 -0.007 0.000 0.352 309 G HA3 -0.260 3.696 3.960 -0.007 0.000 0.352 309 G C -0.627 174.270 174.900 -0.005 0.000 1.415 309 G CA -0.683 44.416 45.100 -0.002 0.000 0.871 309 G HN 0.071 nan 8.290 nan 0.000 0.543 310 L N 1.521 122.739 121.223 -0.008 0.000 2.375 310 L HA 0.414 4.750 4.340 -0.007 0.000 0.271 310 L C -0.126 176.739 176.870 -0.009 0.000 1.107 310 L CA -1.336 53.497 54.840 -0.011 0.000 0.806 310 L CB 1.418 43.468 42.059 -0.015 0.000 1.146 310 L HN 0.654 nan 8.230 nan 0.000 0.447 311 P HA -0.025 nan 4.420 nan 0.000 0.235 311 P C 0.940 178.235 177.300 -0.008 0.000 1.177 311 P CA 0.547 63.641 63.100 -0.011 0.000 0.785 311 P CB 0.401 32.095 31.700 -0.010 0.000 0.885 312 E N 0.368 120.566 120.200 -0.005 0.000 2.274 312 E HA -0.025 4.321 4.350 -0.007 0.000 0.194 312 E C 2.012 178.612 176.600 -0.000 0.000 0.996 312 E CA 0.642 57.041 56.400 -0.002 0.000 0.840 312 E CB -0.383 29.316 29.700 -0.000 0.000 0.772 312 E HN 0.176 nan 8.360 nan 0.000 0.491 313 A N 1.652 124.471 122.820 -0.001 0.000 2.042 313 A HA -0.289 4.027 4.320 -0.007 0.000 0.222 313 A C 1.998 179.584 177.584 0.002 0.000 1.167 313 A CA 1.835 53.873 52.037 0.001 0.000 0.649 313 A CB -0.720 18.279 19.000 -0.002 0.000 0.809 313 A HN 0.372 nan 8.150 nan 0.000 0.457 314 R N -0.376 120.123 120.500 -0.003 0.000 2.193 314 R HA -0.034 4.302 4.340 -0.007 0.000 0.229 314 R C 1.656 177.962 176.300 0.010 0.000 1.110 314 R CA 1.613 57.712 56.100 -0.001 0.000 0.988 314 R CB -0.769 29.526 30.300 -0.009 0.000 0.871 314 R HN 0.485 nan 8.270 nan 0.000 0.458 315 I N 2.092 122.668 120.570 0.010 0.000 2.110 315 I HA -0.156 4.010 4.170 -0.007 0.000 0.236 315 I C -0.454 175.675 176.117 0.019 0.000 1.068 315 I CA 1.020 62.328 61.300 0.014 0.000 1.333 315 I CB -1.050 36.956 38.000 0.010 0.000 1.054 315 I HN 0.134 nan 8.210 nan 0.000 0.402 316 P HA -0.164 nan 4.420 nan 0.000 0.216 316 P C 1.980 179.300 177.300 0.033 0.000 1.150 316 P CA 1.646 64.760 63.100 0.023 0.000 0.837 316 P CB -0.063 31.650 31.700 0.021 0.000 0.786 317 L N -0.399 120.847 121.223 0.037 0.000 2.017 317 L HA -0.154 4.182 4.340 -0.007 0.000 0.208 317 L C 2.827 179.744 176.870 0.078 0.000 1.073 317 L CA 1.730 56.605 54.840 0.059 0.000 0.745 317 L CB -1.352 40.733 42.059 0.044 0.000 0.894 317 L HN -0.051 nan 8.230 nan 0.000 0.432 318 A N 0.053 122.909 122.820 0.061 0.000 1.908 318 A HA -0.313 4.003 4.320 -0.007 0.000 0.218 318 A C 1.967 179.584 177.584 0.056 0.000 1.181 318 A CA 2.252 54.328 52.037 0.066 0.000 0.627 318 A CB -0.721 18.306 19.000 0.046 0.000 0.818 318 A HN 0.478 nan 8.150 nan 0.000 0.445 319 D N -0.552 119.872 120.400 0.040 0.000 2.117 319 D HA -0.117 4.519 4.640 -0.007 0.000 0.197 319 D C 1.750 178.067 176.300 0.029 0.000 0.987 319 D CA 1.642 55.659 54.000 0.029 0.000 0.829 319 D CB -0.079 40.733 40.800 0.021 0.000 0.961 319 D HN 0.179 nan 8.370 nan 0.000 0.460 320 V N 0.190 120.126 119.914 0.036 0.000 2.407 320 V HA -0.137 3.979 4.120 -0.007 0.000 0.245 320 V C 2.617 178.728 176.094 0.028 0.000 1.041 320 V CA 1.348 63.665 62.300 0.027 0.000 1.040 320 V CB -0.431 31.412 31.823 0.032 0.000 0.671 320 V HN 0.262 nan 8.190 nan 0.000 0.455 321 V N 0.144 120.097 119.914 0.065 0.000 2.324 321 V HA -0.243 3.873 4.120 -0.007 0.000 0.250 321 V C 2.288 178.395 176.094 0.021 0.000 1.060 321 V CA 2.675 65.009 62.300 0.056 0.000 1.042 321 V CB -0.200 31.725 31.823 0.169 0.000 0.650 321 V HN 0.329 nan 8.190 nan 0.000 0.450 322 V N 0.908 120.842 119.914 0.033 0.000 2.295 322 V HA -0.225 3.891 4.120 -0.007 0.000 0.246 322 V C 2.523 178.617 176.094 -0.000 0.000 1.049 322 V CA 2.533 64.844 62.300 0.018 0.000 1.024 322 V CB -0.992 30.844 31.823 0.023 0.000 0.648 322 V HN 0.766 nan 8.190 nan 0.000 0.447 323 D N 0.260 120.659 120.400 -0.002 0.000 2.116 323 D HA -0.192 4.444 4.640 -0.007 0.000 0.193 323 D C 1.986 178.269 176.300 -0.029 0.000 0.998 323 D CA 1.704 55.696 54.000 -0.014 0.000 0.836 323 D CB -0.234 40.557 40.800 -0.014 0.000 0.951 323 D HN 0.404 nan 8.370 nan 0.000 0.449 324 L N -0.445 120.755 121.223 -0.038 0.000 2.156 324 L HA -0.116 4.220 4.340 -0.007 0.000 0.208 324 L C 2.806 179.641 176.870 -0.058 0.000 1.095 324 L CA 0.526 55.331 54.840 -0.059 0.000 0.770 324 L CB -0.366 41.647 42.059 -0.078 0.000 0.914 324 L HN 0.234 nan 8.230 nan 0.000 0.439 325 C N -0.318 118.953 119.300 -0.047 0.000 2.436 325 C HA -0.156 4.300 4.460 -0.007 0.000 0.277 325 C C 2.667 177.640 174.990 -0.028 0.000 1.241 325 C CA 0.410 59.405 59.018 -0.039 0.000 1.721 325 C CB -0.638 27.090 27.740 -0.021 0.000 2.043 325 C HN 0.383 nan 8.230 nan 0.000 0.472 326 L N 1.100 122.310 121.223 -0.021 0.000 2.056 326 L HA 0.040 4.376 4.340 -0.007 0.000 0.207 326 L C 1.684 178.540 176.870 -0.023 0.000 1.078 326 L CA 1.254 56.084 54.840 -0.017 0.000 0.749 326 L CB -1.316 40.736 42.059 -0.012 0.000 0.901 326 L HN 0.333 nan 8.230 nan 0.000 0.433 327 S N 0.454 116.136 115.700 -0.029 0.000 2.571 327 S HA -0.014 4.452 4.470 -0.007 0.000 0.298 327 S C -2.110 172.470 174.600 -0.033 0.000 1.280 327 S CA -1.024 57.155 58.200 -0.034 0.000 1.052 327 S CB 0.052 63.224 63.200 -0.046 0.000 0.799 327 S HN 0.001 nan 8.310 nan 0.000 0.501 328 P HA 0.242 nan 4.420 nan 0.000 0.268 328 P C -0.515 176.766 177.300 -0.032 0.000 1.208 328 P CA -0.144 62.940 63.100 -0.027 0.000 0.777 328 P CB 0.430 32.116 31.700 -0.023 0.000 0.875 329 K N 0.000 120.383 120.400 -0.028 0.000 2.780 329 K HA 0.000 4.316 4.320 -0.007 0.000 0.191 329 K CA 0.000 56.269 56.287 -0.030 0.000 0.838 329 K CB 0.000 32.483 32.500 -0.028 0.000 1.064 329 K HN 0.000 nan 8.250 nan 0.000 0.543