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 3m06_1_B DATA FIRST_RESID 267 DATA SEQUENCE ELLQRCESLE KKTATFENIV CVLNREVERV AMTAEACSRQ HRLDQDKIEA DATA SEQUENCE LSSKVQQLER SI 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 267 E HA 0.000 nan 4.350 nan 0.000 0.291 267 E C 0.000 176.601 176.600 0.002 0.000 1.382 267 E CA 0.000 56.401 56.400 0.002 0.000 0.976 267 E CB 0.000 29.701 29.700 0.002 0.000 0.812 268 L N 2.025 123.250 121.223 0.003 0.000 1.991 268 L HA -0.307 4.033 4.340 0.001 0.000 0.221 268 L C 3.196 180.067 176.870 0.003 0.000 1.079 268 L CA 2.377 57.219 54.840 0.003 0.000 0.778 268 L CB -1.118 40.943 42.059 0.003 0.000 0.893 268 L HN 0.385 nan 8.230 nan 0.000 0.437 269 L N -1.003 120.220 121.223 0.001 0.000 2.129 269 L HA -0.237 4.104 4.340 0.001 0.000 0.212 269 L C 2.714 179.583 176.870 -0.000 0.000 1.087 269 L CA 2.857 57.698 54.840 0.000 0.000 0.757 269 L CB -2.206 39.852 42.059 -0.000 0.000 0.896 269 L HN 0.533 nan 8.230 nan 0.000 0.434 270 Q N -0.725 119.075 119.800 -0.000 0.000 2.212 270 Q HA -0.109 4.232 4.340 0.001 0.000 0.199 270 Q C 2.428 178.427 176.000 -0.000 0.000 0.950 270 Q CA 1.084 56.886 55.803 -0.001 0.000 0.863 270 Q CB -0.540 28.197 28.738 -0.001 0.000 0.944 270 Q HN 0.848 nan 8.270 nan 0.000 0.465 271 R N -0.878 119.624 120.500 0.002 0.000 2.161 271 R HA 0.080 4.420 4.340 0.001 0.000 0.213 271 R C 2.281 178.585 176.300 0.007 0.000 1.055 271 R CA 1.071 57.174 56.100 0.005 0.000 0.996 271 R CB -0.177 30.127 30.300 0.007 0.000 0.901 271 R HN 0.567 nan 8.270 nan 0.000 0.456 272 C N 0.232 119.535 119.300 0.005 0.000 2.512 272 C HA 0.070 4.531 4.460 0.001 0.000 0.276 272 C C 2.893 177.884 174.990 0.001 0.000 1.368 272 C CA 0.971 59.993 59.018 0.006 0.000 1.755 272 C CB -0.134 27.610 27.740 0.006 0.000 2.008 272 C HN 0.664 nan 8.230 nan 0.000 0.511 273 E N 1.070 121.268 120.200 -0.003 0.000 2.152 273 E HA -0.163 4.187 4.350 0.001 0.000 0.192 273 E C 1.936 178.527 176.600 -0.015 0.000 0.983 273 E CA 1.543 57.938 56.400 -0.008 0.000 0.818 273 E CB -0.648 29.047 29.700 -0.008 0.000 0.758 273 E HN 0.829 nan 8.360 nan 0.000 0.467 274 S N -0.682 115.011 115.700 -0.012 0.000 2.501 274 S HA 0.185 4.655 4.470 0.001 0.000 0.220 274 S C 2.096 176.686 174.600 -0.016 0.000 0.997 274 S CA 0.545 58.734 58.200 -0.018 0.000 0.919 274 S CB -0.003 63.190 63.200 -0.010 0.000 0.778 274 S HN 0.413 nan 8.310 nan 0.000 0.523 275 L N 1.888 123.111 121.223 -0.000 0.000 2.095 275 L HA 0.022 4.363 4.340 0.001 0.000 0.204 275 L C 3.033 179.906 176.870 0.005 0.000 1.080 275 L CA 1.656 56.506 54.840 0.017 0.000 0.759 275 L CB -0.377 41.700 42.059 0.030 0.000 0.914 275 L HN 0.560 nan 8.230 nan 0.000 0.439 276 E N 0.568 120.765 120.200 -0.005 0.000 2.208 276 E HA -0.195 4.155 4.350 0.001 0.000 0.193 276 E C 2.091 178.664 176.600 -0.045 0.000 0.988 276 E CA 1.224 57.617 56.400 -0.012 0.000 0.828 276 E CB -0.062 29.634 29.700 -0.006 0.000 0.763 276 E HN 0.356 nan 8.360 nan 0.000 0.478 277 K N 1.360 121.725 120.400 -0.057 0.000 2.097 277 K HA -0.049 4.272 4.320 0.001 0.000 0.205 277 K C 2.353 178.853 176.600 -0.166 0.000 1.050 277 K CA 1.993 58.227 56.287 -0.088 0.000 0.938 277 K CB -1.243 31.215 32.500 -0.070 0.000 0.718 277 K HN 0.373 nan 8.250 nan 0.000 0.442 278 K N 0.296 120.583 120.400 -0.189 0.000 2.103 278 K HA -0.039 4.282 4.320 0.001 0.000 0.204 278 K C 2.481 178.654 176.600 -0.713 0.000 1.052 278 K CA 1.952 58.001 56.287 -0.397 0.000 0.945 278 K CB -1.303 31.081 32.500 -0.192 0.000 0.722 278 K HN 0.465 nan 8.250 nan 0.000 0.443 279 T N 0.244 114.652 114.554 -0.244 0.000 2.995 279 T HA 0.157 4.508 4.350 0.001 0.000 0.269 279 T C 2.270 176.926 174.700 -0.074 0.000 1.091 279 T CA 0.891 62.981 62.100 -0.016 0.000 1.128 279 T CB -0.264 68.672 68.868 0.114 0.000 0.891 279 T HN 0.609 nan 8.240 nan 0.000 0.492 280 A N 1.832 124.571 122.820 -0.136 0.000 1.855 280 A HA -0.107 4.213 4.320 0.001 0.000 0.215 280 A C 2.642 180.147 177.584 -0.132 0.000 1.191 280 A CA 2.207 54.186 52.037 -0.096 0.000 0.613 280 A CB -1.413 17.537 19.000 -0.083 0.000 0.829 280 A HN 0.587 nan 8.150 nan 0.000 0.442 281 T N -2.310 112.088 114.554 -0.261 0.000 2.737 281 T HA -0.215 4.136 4.350 0.001 0.000 0.269 281 T C 1.502 176.109 174.700 -0.155 0.000 1.040 281 T CA 1.854 63.799 62.100 -0.259 0.000 1.142 281 T CB -0.719 67.924 68.868 -0.374 0.000 0.861 281 T HN 0.231 nan 8.240 nan 0.000 0.456 282 F N 2.648 122.598 119.950 -0.000 0.000 2.365 282 F HA 0.195 4.723 4.527 0.001 0.000 0.300 282 F C 3.092 178.892 175.800 -0.000 0.000 1.090 282 F CA 0.259 58.259 58.000 -0.000 0.000 1.408 282 F CB -1.562 37.438 39.000 -0.001 0.000 1.060 282 F HN 0.452 nan 8.300 nan 0.000 0.534 283 E N 0.670 120.958 120.200 0.146 0.000 2.070 283 E HA -0.322 4.028 4.350 0.001 0.000 0.197 283 E C 1.896 178.537 176.600 0.070 0.000 1.004 283 E CA 1.938 58.391 56.400 0.088 0.000 0.805 283 E CB -1.412 28.317 29.700 0.047 0.000 0.744 283 E HN 0.532 nan 8.360 nan 0.000 0.451 284 N N -1.175 117.559 118.700 0.057 0.000 2.424 284 N HA 0.129 4.870 4.740 0.001 0.000 0.178 284 N C 1.706 177.251 175.510 0.058 0.000 1.060 284 N CA 0.459 53.535 53.050 0.043 0.000 0.901 284 N CB -0.046 38.455 38.487 0.023 0.000 0.979 284 N HN 0.455 nan 8.380 nan 0.000 0.451 285 I N -0.024 120.605 120.570 0.098 0.000 2.252 285 I HA -0.216 3.955 4.170 0.001 0.000 0.245 285 I C 1.976 178.141 176.117 0.080 0.000 1.102 285 I CA 0.841 62.208 61.300 0.111 0.000 1.385 285 I CB -0.125 38.003 38.000 0.213 0.000 1.064 285 I HN 0.126 nan 8.210 nan 0.000 0.414 286 V N -2.182 117.781 119.914 0.082 0.000 2.591 286 V HA -0.229 3.892 4.120 0.001 0.000 0.249 286 V C 2.493 178.605 176.094 0.031 0.000 1.053 286 V CA 1.352 63.678 62.300 0.043 0.000 1.068 286 V CB -1.243 30.601 31.823 0.035 0.000 0.689 286 V HN 0.610 nan 8.190 nan 0.000 0.462 287 C N 0.527 119.848 119.300 0.036 0.000 2.413 287 C HA -0.122 4.338 4.460 0.001 0.000 0.276 287 C C 2.643 177.646 174.990 0.021 0.000 1.248 287 C CA 1.595 60.628 59.018 0.025 0.000 1.742 287 C CB -1.135 26.620 27.740 0.024 0.000 2.017 287 C HN 0.495 nan 8.230 nan 0.000 0.481 288 V N 1.032 120.961 119.914 0.025 0.000 2.307 288 V HA -0.153 3.967 4.120 0.001 0.000 0.245 288 V C 2.546 178.650 176.094 0.016 0.000 1.045 288 V CA 1.865 64.177 62.300 0.021 0.000 1.024 288 V CB -0.917 30.921 31.823 0.024 0.000 0.651 288 V HN 0.615 nan 8.190 nan 0.000 0.449 289 L N 1.054 122.287 121.223 0.018 0.000 2.083 289 L HA -0.181 4.159 4.340 0.001 0.000 0.209 289 L C 2.367 179.241 176.870 0.006 0.000 1.083 289 L CA 2.190 57.036 54.840 0.010 0.000 0.752 289 L CB -1.228 40.835 42.059 0.006 0.000 0.899 289 L HN 0.548 nan 8.230 nan 0.000 0.433 290 N N 0.534 119.238 118.700 0.007 0.000 2.106 290 N HA -0.277 4.463 4.740 0.001 0.000 0.188 290 N C 1.992 177.505 175.510 0.005 0.000 1.029 290 N CA 1.404 54.457 53.050 0.004 0.000 0.848 290 N CB -0.044 38.447 38.487 0.006 0.000 1.007 290 N HN 0.235 nan 8.380 nan 0.000 0.423 291 R N 1.299 121.803 120.500 0.007 0.000 2.094 291 R HA -0.134 4.207 4.340 0.001 0.000 0.239 291 R C 2.045 178.348 176.300 0.005 0.000 1.137 291 R CA 2.096 58.200 56.100 0.006 0.000 0.943 291 R CB -0.608 29.697 30.300 0.008 0.000 0.850 291 R HN 0.375 nan 8.270 nan 0.000 0.433 292 E N -0.613 119.590 120.200 0.005 0.000 2.086 292 E HA -0.240 4.111 4.350 0.001 0.000 0.200 292 E C 1.981 178.582 176.600 0.002 0.000 1.012 292 E CA 1.786 58.188 56.400 0.004 0.000 0.812 292 E CB -0.370 29.332 29.700 0.004 0.000 0.743 292 E HN 0.278 nan 8.360 nan 0.000 0.453 293 V N 1.040 120.954 119.914 0.001 0.000 2.379 293 V HA -0.215 3.905 4.120 0.001 0.000 0.245 293 V C 1.841 177.935 176.094 -0.001 0.000 1.044 293 V CA 1.774 64.073 62.300 -0.001 0.000 1.036 293 V CB -0.167 31.654 31.823 -0.003 0.000 0.664 293 V HN 0.224 nan 8.190 nan 0.000 0.453 294 E N -0.045 120.155 120.200 0.001 0.000 2.086 294 E HA -0.301 4.049 4.350 0.001 0.000 0.200 294 E C 2.351 178.951 176.600 0.001 0.000 1.012 294 E CA 2.032 58.433 56.400 0.001 0.000 0.812 294 E CB -0.218 29.484 29.700 0.002 0.000 0.743 294 E HN 0.587 nan 8.360 nan 0.000 0.453 295 R N 0.039 120.540 120.500 0.002 0.000 2.148 295 R HA -0.050 4.290 4.340 0.001 0.000 0.227 295 R C 2.251 178.552 176.300 0.001 0.000 1.103 295 R CA 0.630 56.731 56.100 0.002 0.000 0.983 295 R CB -0.133 30.168 30.300 0.002 0.000 0.874 295 R HN 0.053 nan 8.270 nan 0.000 0.451 296 V N 0.482 120.396 119.914 -0.000 0.000 3.406 296 V HA 0.059 4.180 4.120 0.001 0.000 0.263 296 V C 1.702 177.795 176.094 -0.002 0.000 1.172 296 V CA 1.056 63.356 62.300 -0.001 0.000 1.140 296 V CB 0.328 32.150 31.823 -0.003 0.000 0.784 296 V HN 0.347 nan 8.190 nan 0.000 0.467 297 A N -1.192 121.627 122.820 -0.002 0.000 2.208 297 A HA 0.019 4.340 4.320 0.001 0.000 0.209 297 A C 1.863 179.446 177.584 -0.001 0.000 1.161 297 A CA 1.154 53.189 52.037 -0.002 0.000 0.782 297 A CB -0.186 18.813 19.000 -0.002 0.000 0.816 297 A HN 0.475 nan 8.150 nan 0.000 0.477 298 M N -1.180 118.420 119.600 0.000 0.000 2.553 298 M HA 0.066 4.546 4.480 0.001 0.000 0.255 298 M C 2.040 178.342 176.300 0.002 0.000 1.181 298 M CA 2.058 57.359 55.300 0.002 0.000 1.210 298 M CB -0.652 31.949 32.600 0.002 0.000 1.280 298 M HN 0.260 nan 8.290 nan 0.000 0.495 299 T N 0.595 115.150 114.554 0.002 0.000 2.720 299 T HA -0.076 4.274 4.350 0.001 0.000 0.268 299 T C 1.644 176.344 174.700 0.001 0.000 1.037 299 T CA 1.579 63.680 62.100 0.002 0.000 1.144 299 T CB -0.623 68.246 68.868 0.002 0.000 0.864 299 T HN 0.458 nan 8.240 nan 0.000 0.444 300 A N 0.868 123.687 122.820 -0.002 0.000 2.167 300 A HA 0.084 4.405 4.320 0.001 0.000 0.214 300 A C 2.112 179.694 177.584 -0.004 0.000 1.151 300 A CA 1.169 53.202 52.037 -0.006 0.000 0.735 300 A CB -0.316 18.678 19.000 -0.011 0.000 0.802 300 A HN 0.408 nan 8.150 nan 0.000 0.467 301 E N 0.346 120.547 120.200 0.000 0.000 2.170 301 E HA 0.117 4.467 4.350 0.001 0.000 0.191 301 E C 1.904 178.509 176.600 0.009 0.000 0.981 301 E CA 1.198 57.600 56.400 0.003 0.000 0.830 301 E CB -0.345 29.357 29.700 0.003 0.000 0.775 301 E HN 0.403 nan 8.360 nan 0.000 0.470 302 A N 0.137 122.963 122.820 0.010 0.000 1.841 302 A HA -0.174 4.146 4.320 0.001 0.000 0.214 302 A C 2.533 180.131 177.584 0.025 0.000 1.195 302 A CA 1.469 53.516 52.037 0.015 0.000 0.611 302 A CB -1.115 17.893 19.000 0.012 0.000 0.835 302 A HN 0.493 nan 8.150 nan 0.000 0.443 303 C N -0.728 118.586 119.300 0.023 0.000 2.403 303 C HA -0.095 4.366 4.460 0.001 0.000 0.277 303 C C 3.218 178.241 174.990 0.055 0.000 1.248 303 C CA 1.409 60.448 59.018 0.036 0.000 1.762 303 C CB -1.443 26.305 27.740 0.013 0.000 2.014 303 C HN 0.664 nan 8.230 nan 0.000 0.486 304 S N -0.170 115.547 115.700 0.029 0.000 2.423 304 S HA -0.089 4.382 4.470 0.001 0.000 0.231 304 S C 2.033 176.673 174.600 0.066 0.000 1.014 304 S CA 1.131 59.353 58.200 0.037 0.000 0.965 304 S CB -0.211 62.994 63.200 0.009 0.000 0.785 304 S HN 0.665 nan 8.310 nan 0.000 0.495 305 R N -0.161 120.370 120.500 0.050 0.000 2.090 305 R HA 0.162 4.502 4.340 0.001 0.000 0.219 305 R C 2.241 178.571 176.300 0.049 0.000 1.100 305 R CA 0.987 57.113 56.100 0.043 0.000 0.991 305 R CB -0.291 30.024 30.300 0.026 0.000 0.893 305 R HN 0.283 nan 8.270 nan 0.000 0.443 306 Q N -0.176 119.658 119.800 0.056 0.000 2.444 306 Q HA -0.094 4.246 4.340 0.001 0.000 0.206 306 Q C 1.090 177.132 176.000 0.070 0.000 0.948 306 Q CA 1.206 57.038 55.803 0.048 0.000 0.946 306 Q CB -0.001 28.762 28.738 0.042 0.000 1.027 306 Q HN 0.386 nan 8.270 nan 0.000 0.513 307 H N -1.627 117.443 119.070 -0.000 0.000 2.520 307 H HA 0.230 4.787 4.556 0.000 0.000 0.279 307 H C 1.843 177.171 175.328 -0.000 0.000 0.990 307 H CA 1.469 57.517 56.048 -0.000 0.000 1.288 307 H CB 0.490 30.252 29.762 -0.000 0.000 1.446 307 H HN 0.200 nan 8.280 nan 0.000 0.538 308 R N 0.601 121.126 120.500 0.041 0.000 2.200 308 R HA 0.136 4.476 4.340 0.001 0.000 0.208 308 R C 1.809 178.088 176.300 -0.035 0.000 1.033 308 R CA 0.873 56.969 56.100 -0.006 0.000 1.000 308 R CB -0.937 29.381 30.300 0.030 0.000 0.906 308 R HN 0.293 nan 8.270 nan 0.000 0.462 309 L N 1.014 122.221 121.223 -0.026 0.000 2.395 309 L HA 0.046 4.386 4.340 0.001 0.000 0.218 309 L C 0.322 177.161 176.870 -0.052 0.000 1.130 309 L CA 1.666 56.489 54.840 -0.028 0.000 0.826 309 L CB -0.110 41.943 42.059 -0.011 0.000 0.941 309 L HN 0.340 nan 8.230 nan 0.000 0.451 310 D N -1.403 118.940 120.400 -0.094 0.000 2.407 310 D HA 0.051 4.692 4.640 0.001 0.000 0.208 310 D C 2.099 178.303 176.300 -0.160 0.000 1.083 310 D CA 0.644 54.575 54.000 -0.114 0.000 0.844 310 D CB 0.518 41.251 40.800 -0.111 0.000 0.967 310 D HN 0.313 nan 8.370 nan 0.000 0.506 311 Q N 0.814 120.502 119.800 -0.187 0.000 2.392 311 Q HA 0.033 4.373 4.340 0.001 0.000 0.219 311 Q C 1.424 177.374 176.000 -0.083 0.000 0.895 311 Q CA 0.991 56.694 55.803 -0.166 0.000 0.929 311 Q CB -0.247 28.365 28.738 -0.211 0.000 1.077 311 Q HN 0.341 nan 8.270 nan 0.000 0.532 312 D N -0.605 119.758 120.400 -0.063 0.000 2.259 312 D HA 0.031 4.672 4.640 0.001 0.000 0.216 312 D C 1.876 178.156 176.300 -0.032 0.000 0.961 312 D CA 1.658 55.636 54.000 -0.037 0.000 0.878 312 D CB -0.415 40.370 40.800 -0.025 0.000 1.009 312 D HN 0.404 nan 8.370 nan 0.000 0.490 313 K N 0.998 121.377 120.400 -0.035 0.000 2.365 313 K HA 0.156 4.477 4.320 0.001 0.000 0.199 313 K C 2.063 178.646 176.600 -0.029 0.000 1.045 313 K CA 0.565 56.836 56.287 -0.028 0.000 0.962 313 K CB -0.822 31.663 32.500 -0.025 0.000 0.759 313 K HN 0.297 nan 8.250 nan 0.000 0.469 314 I N 0.635 121.181 120.570 -0.039 0.000 3.030 314 I HA -0.062 4.108 4.170 0.001 0.000 0.270 314 I C 2.518 178.618 176.117 -0.028 0.000 1.211 314 I CA 1.596 62.875 61.300 -0.036 0.000 1.479 314 I CB -0.193 37.778 38.000 -0.048 0.000 1.105 314 I HN 0.543 nan 8.210 nan 0.000 0.447 315 E N 0.847 121.030 120.200 -0.028 0.000 2.122 315 E HA -0.005 4.346 4.350 0.001 0.000 0.190 315 E C 2.206 178.797 176.600 -0.015 0.000 0.977 315 E CA 0.977 57.365 56.400 -0.020 0.000 0.820 315 E CB -0.596 29.092 29.700 -0.019 0.000 0.770 315 E HN 0.588 nan 8.360 nan 0.000 0.462 316 A N 0.469 123.279 122.820 -0.016 0.000 1.930 316 A HA 0.106 4.426 4.320 0.001 0.000 0.217 316 A C 2.342 179.920 177.584 -0.011 0.000 1.175 316 A CA 1.353 53.382 52.037 -0.012 0.000 0.627 316 A CB -0.264 18.728 19.000 -0.012 0.000 0.815 316 A HN 0.441 nan 8.150 nan 0.000 0.443 317 L N -0.851 120.365 121.223 -0.012 0.000 2.554 317 L HA 0.026 4.366 4.340 0.001 0.000 0.226 317 L C 2.450 179.314 176.870 -0.009 0.000 1.137 317 L CA 0.770 55.604 54.840 -0.010 0.000 0.863 317 L CB -0.128 41.925 42.059 -0.011 0.000 0.985 317 L HN 0.392 nan 8.230 nan 0.000 0.451 318 S N -0.841 114.853 115.700 -0.010 0.000 2.446 318 S HA -0.050 4.420 4.470 0.001 0.000 0.225 318 S C 2.053 176.648 174.600 -0.007 0.000 1.016 318 S CA 0.849 59.043 58.200 -0.009 0.000 0.943 318 S CB 0.156 63.350 63.200 -0.010 0.000 0.786 318 S HN 0.358 nan 8.310 nan 0.000 0.508 319 S N 0.682 116.377 115.700 -0.007 0.000 2.496 319 S HA 0.130 4.601 4.470 0.001 0.000 0.224 319 S C 1.636 176.233 174.600 -0.005 0.000 0.996 319 S CA 0.410 58.606 58.200 -0.006 0.000 0.927 319 S CB 0.052 63.248 63.200 -0.006 0.000 0.774 319 S HN 0.456 nan 8.310 nan 0.000 0.524 320 K N 1.594 121.990 120.400 -0.006 0.000 2.044 320 K HA -0.020 4.300 4.320 0.001 0.000 0.204 320 K C 2.082 178.679 176.600 -0.004 0.000 1.045 320 K CA 1.252 57.536 56.287 -0.005 0.000 0.951 320 K CB -0.246 32.251 32.500 -0.005 0.000 0.738 320 K HN 0.257 nan 8.250 nan 0.000 0.443 321 V N -0.796 119.115 119.914 -0.005 0.000 2.469 321 V HA -0.226 3.894 4.120 0.001 0.000 0.251 321 V C 2.456 178.548 176.094 -0.004 0.000 1.064 321 V CA 2.231 64.528 62.300 -0.004 0.000 1.066 321 V CB -1.837 29.983 31.823 -0.004 0.000 0.667 321 V HN 0.483 nan 8.190 nan 0.000 0.461 322 Q N -0.066 119.731 119.800 -0.004 0.000 2.226 322 Q HA -0.160 4.180 4.340 0.001 0.000 0.204 322 Q C 2.177 178.175 176.000 -0.003 0.000 0.975 322 Q CA 3.267 59.068 55.803 -0.003 0.000 0.866 322 Q CB -1.132 27.604 28.738 -0.003 0.000 0.915 322 Q HN 1.007 nan 8.270 nan 0.000 0.440 323 Q N -0.661 119.138 119.800 -0.003 0.000 2.259 323 Q HA 0.356 4.697 4.340 0.001 0.000 0.201 323 Q C 2.291 178.289 176.000 -0.002 0.000 0.938 323 Q CA 1.067 56.868 55.803 -0.002 0.000 0.872 323 Q CB -0.172 28.564 28.738 -0.003 0.000 0.971 323 Q HN 0.590 nan 8.270 nan 0.000 0.494 324 L N 1.676 122.897 121.223 -0.003 0.000 2.083 324 L HA -0.154 4.186 4.340 0.001 0.000 0.209 324 L C 2.629 179.498 176.870 -0.002 0.000 1.083 324 L CA 2.413 57.252 54.840 -0.002 0.000 0.752 324 L CB -0.183 41.874 42.059 -0.003 0.000 0.899 324 L HN 0.801 nan 8.230 nan 0.000 0.433 325 E N -1.245 118.953 120.200 -0.002 0.000 2.299 325 E HA -0.177 4.173 4.350 0.001 0.000 0.193 325 E C 2.253 178.853 176.600 -0.002 0.000 0.998 325 E CA 0.301 56.700 56.400 -0.002 0.000 0.851 325 E CB -0.260 29.439 29.700 -0.002 0.000 0.795 325 E HN 0.381 nan 8.360 nan 0.000 0.492 326 R N 1.484 121.983 120.500 -0.002 0.000 2.115 326 R HA -0.027 4.314 4.340 0.001 0.000 0.226 326 R C 1.706 178.005 176.300 -0.001 0.000 1.100 326 R CA 1.395 57.494 56.100 -0.002 0.000 0.980 326 R CB 0.033 30.332 30.300 -0.002 0.000 0.875 326 R HN 0.227 nan 8.270 nan 0.000 0.445 327 S N -0.321 115.378 115.700 -0.001 0.000 2.677 327 S HA 0.269 4.740 4.470 0.001 0.000 0.246 327 S C 0.357 174.956 174.600 -0.001 0.000 1.005 327 S CA -0.534 57.665 58.200 -0.001 0.000 1.062 327 S CB -0.338 62.861 63.200 -0.001 0.000 0.778 327 S HN 0.164 nan 8.310 nan 0.000 0.461 328 I N 0.000 120.569 120.570 -0.001 0.000 0.000 328 I HA 0.000 4.171 4.170 0.001 0.000 0.000 328 I CA 0.000 61.299 61.300 -0.001 0.000 0.000 328 I CB 0.000 37.999 38.000 -0.001 0.000 0.000 328 I HN 0.000 nan 8.210 nan 0.000 0.000