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 2osz_1_B DATA FIRST_RESID 326 DATA SEQUENCE MAPADYFRVL VQQFEVQLQQ YRQQIEELEN HLATQANNSH ITPQDLSMAM DATA SEQUENCE QKIYQTFVAL AAQLQSIHEN VKVLKEQYLS YRKMFL 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 326 M HA 0.000 nan 4.480 nan 0.000 0.227 326 M C 0.000 176.316 176.300 0.027 0.000 1.140 326 M CA 0.000 55.308 55.300 0.013 0.000 0.988 326 M CB 0.000 32.617 32.600 0.029 0.000 1.302 327 A N 1.956 124.797 122.820 0.034 0.000 2.613 327 A HA 0.490 4.809 4.320 -0.000 0.000 0.230 327 A C -1.072 176.562 177.584 0.084 0.000 1.051 327 A CA 0.179 52.240 52.037 0.039 0.000 0.754 327 A CB -0.586 18.432 19.000 0.030 0.000 0.979 327 A HN 1.138 nan 8.150 nan 0.000 0.510 328 P HA 0.029 nan 4.420 nan 0.000 0.247 328 P C 0.649 178.039 177.300 0.150 0.000 1.225 328 P CA 1.315 64.497 63.100 0.136 0.000 0.768 328 P CB 0.203 31.950 31.700 0.078 0.000 1.020 329 A N -0.394 122.498 122.820 0.119 0.000 2.197 329 A HA 0.080 4.400 4.320 -0.000 0.000 0.210 329 A C 1.689 179.366 177.584 0.155 0.000 1.180 329 A CA 0.379 52.494 52.037 0.130 0.000 0.846 329 A CB -0.080 18.959 19.000 0.065 0.000 0.884 329 A HN -0.022 nan 8.150 nan 0.000 0.487 330 D N -1.533 118.953 120.400 0.144 0.000 2.277 330 D HA -0.023 4.617 4.640 -0.000 0.000 0.209 330 D C 1.446 177.849 176.300 0.171 0.000 0.970 330 D CA 0.821 54.895 54.000 0.124 0.000 0.874 330 D CB -0.217 40.641 40.800 0.098 0.000 0.982 330 D HN 0.474 nan 8.370 nan 0.000 0.504 331 Y N 0.713 121.058 120.300 0.075 0.000 2.263 331 Y HA -0.103 4.447 4.550 -0.000 0.000 0.292 331 Y C 1.957 177.917 175.900 0.099 0.000 1.130 331 Y CA 0.664 58.807 58.100 0.073 0.000 1.179 331 Y CB -0.480 38.026 38.460 0.076 0.000 0.998 331 Y HN -0.159 nan 8.280 nan 0.000 0.532 332 F N 1.155 121.056 119.950 -0.081 0.000 2.102 332 F HA -0.132 4.395 4.527 -0.000 0.000 0.298 332 F C 2.694 178.409 175.800 -0.141 0.000 1.105 332 F CA 2.150 60.042 58.000 -0.180 0.000 1.239 332 F CB -0.660 38.288 39.000 -0.085 0.000 0.991 332 F HN -0.010 nan 8.300 nan 0.000 0.474 333 R N -0.147 120.285 120.500 -0.113 0.000 2.127 333 R HA -0.136 4.204 4.340 -0.000 0.000 0.238 333 R C 2.011 178.194 176.300 -0.194 0.000 1.134 333 R CA 1.663 57.657 56.100 -0.177 0.000 0.975 333 R CB -0.515 29.768 30.300 -0.027 0.000 0.865 333 R HN 0.299 nan 8.270 nan 0.000 0.447 334 V N 0.972 120.798 119.914 -0.145 0.000 2.427 334 V HA -0.216 3.904 4.120 -0.000 0.000 0.248 334 V C 2.240 178.216 176.094 -0.196 0.000 1.051 334 V CA 1.503 63.735 62.300 -0.114 0.000 1.048 334 V CB -0.292 31.523 31.823 -0.014 0.000 0.666 334 V HN 0.318 nan 8.190 nan 0.000 0.456 335 L N -0.610 120.399 121.223 -0.357 0.000 1.961 335 L HA -0.142 4.198 4.340 -0.000 0.000 0.210 335 L C 2.497 179.196 176.870 -0.286 0.000 1.072 335 L CA 1.312 55.940 54.840 -0.354 0.000 0.749 335 L CB -0.862 40.912 42.059 -0.476 0.000 0.889 335 L HN 0.138 nan 8.230 nan 0.000 0.432 336 V N -0.316 119.314 119.914 -0.474 0.000 2.439 336 V HA -0.375 3.745 4.120 -0.000 0.000 0.253 336 V C 2.522 178.560 176.094 -0.095 0.000 1.074 336 V CA 1.816 63.921 62.300 -0.326 0.000 1.076 336 V CB -0.587 30.941 31.823 -0.492 0.000 0.664 336 V HN 0.502 nan 8.190 nan 0.000 0.461 337 Q N -0.276 119.451 119.800 -0.122 0.000 2.050 337 Q HA -0.286 4.054 4.340 -0.000 0.000 0.202 337 Q C 2.474 178.460 176.000 -0.023 0.000 0.980 337 Q CA 2.184 57.953 55.803 -0.057 0.000 0.840 337 Q CB -0.121 28.582 28.738 -0.059 0.000 0.898 337 Q HN 0.903 nan 8.270 nan 0.000 0.424 338 Q N -0.773 119.012 119.800 -0.024 0.000 2.167 338 Q HA -0.183 4.157 4.340 -0.000 0.000 0.202 338 Q C 1.823 177.850 176.000 0.044 0.000 0.970 338 Q CA 1.179 56.982 55.803 -0.000 0.000 0.855 338 Q CB -0.490 28.244 28.738 -0.007 0.000 0.911 338 Q HN 0.327 nan 8.270 nan 0.000 0.438 339 F N 2.374 122.264 119.950 -0.099 0.000 2.046 339 F HA -0.151 4.376 4.527 -0.000 0.000 0.297 339 F C 1.832 177.602 175.800 -0.050 0.000 1.123 339 F CA 2.121 60.074 58.000 -0.079 0.000 1.199 339 F CB -0.252 38.688 39.000 -0.099 0.000 0.972 339 F HN 0.098 nan 8.300 nan 0.000 0.474 340 E N -0.217 119.933 120.200 -0.083 0.000 2.085 340 E HA -0.208 4.142 4.350 -0.000 0.000 0.194 340 E C 2.324 178.836 176.600 -0.147 0.000 0.994 340 E CA 1.743 58.040 56.400 -0.172 0.000 0.801 340 E CB -0.537 29.134 29.700 -0.048 0.000 0.743 340 E HN 0.334 nan 8.360 nan 0.000 0.453 341 V N 1.470 121.334 119.914 -0.084 0.000 2.295 341 V HA -0.258 3.862 4.120 -0.000 0.000 0.246 341 V C 2.358 178.409 176.094 -0.071 0.000 1.049 341 V CA 1.610 63.874 62.300 -0.061 0.000 1.024 341 V CB -0.491 31.311 31.823 -0.034 0.000 0.648 341 V HN 0.211 nan 8.190 nan 0.000 0.447 342 Q N -0.668 119.080 119.800 -0.088 0.000 2.096 342 Q HA -0.187 4.153 4.340 -0.000 0.000 0.204 342 Q C 2.182 178.126 176.000 -0.092 0.000 0.982 342 Q CA 1.571 57.326 55.803 -0.081 0.000 0.850 342 Q CB -0.790 27.902 28.738 -0.078 0.000 0.901 342 Q HN 0.511 nan 8.270 nan 0.000 0.422 343 L N 0.694 121.787 121.223 -0.217 0.000 2.046 343 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 343 L C 2.402 179.251 176.870 -0.035 0.000 1.077 343 L CA 1.845 56.582 54.840 -0.171 0.000 0.747 343 L CB -0.672 41.142 42.059 -0.408 0.000 0.896 343 L HN 0.196 nan 8.230 nan 0.000 0.432 344 Q N -0.710 119.047 119.800 -0.070 0.000 2.030 344 Q HA -0.259 4.081 4.340 -0.000 0.000 0.204 344 Q C 2.305 178.298 176.000 -0.012 0.000 0.986 344 Q CA 2.084 57.863 55.803 -0.040 0.000 0.843 344 Q CB -0.245 28.465 28.738 -0.045 0.000 0.904 344 Q HN 0.557 nan 8.270 nan 0.000 0.420 345 Q N -1.428 118.372 119.800 -0.001 0.000 2.197 345 Q HA -0.235 4.105 4.340 -0.000 0.000 0.207 345 Q C 1.723 177.760 176.000 0.063 0.000 0.984 345 Q CA 1.600 57.414 55.803 0.018 0.000 0.869 345 Q CB -0.245 28.503 28.738 0.017 0.000 0.906 345 Q HN 0.479 nan 8.270 nan 0.000 0.426 346 Y N 0.934 121.204 120.300 -0.051 0.000 2.153 346 Y HA -0.165 4.385 4.550 -0.000 0.000 0.289 346 Y C 2.298 178.186 175.900 -0.019 0.000 1.127 346 Y CA 1.538 59.620 58.100 -0.030 0.000 1.131 346 Y CB -0.234 38.207 38.460 -0.032 0.000 0.995 346 Y HN -0.100 nan 8.280 nan 0.000 0.505 347 R N 0.324 120.742 120.500 -0.136 0.000 2.127 347 R HA -0.218 4.122 4.340 -0.000 0.000 0.238 347 R C 2.099 178.300 176.300 -0.166 0.000 1.134 347 R CA 2.054 58.029 56.100 -0.208 0.000 0.975 347 R CB -0.195 30.050 30.300 -0.093 0.000 0.865 347 R HN 0.563 nan 8.270 nan 0.000 0.447 348 Q N -0.024 119.717 119.800 -0.100 0.000 2.046 348 Q HA -0.195 4.145 4.340 -0.000 0.000 0.200 348 Q C 2.229 178.179 176.000 -0.085 0.000 0.975 348 Q CA 1.633 57.392 55.803 -0.074 0.000 0.836 348 Q CB -0.084 28.629 28.738 -0.042 0.000 0.896 348 Q HN 0.518 nan 8.270 nan 0.000 0.428 349 Q N 0.413 120.161 119.800 -0.087 0.000 2.096 349 Q HA -0.161 4.179 4.340 -0.000 0.000 0.204 349 Q C 2.048 177.979 176.000 -0.115 0.000 0.982 349 Q CA 1.176 56.933 55.803 -0.077 0.000 0.850 349 Q CB -0.145 28.573 28.738 -0.033 0.000 0.901 349 Q HN 0.417 nan 8.270 nan 0.000 0.422 350 I N 0.435 120.881 120.570 -0.207 0.000 2.394 350 I HA -0.228 3.942 4.170 -0.000 0.000 0.251 350 I C 1.990 178.031 176.117 -0.126 0.000 1.136 350 I CA 0.989 62.165 61.300 -0.205 0.000 1.425 350 I CB -0.101 37.694 38.000 -0.341 0.000 1.079 350 I HN 0.246 nan 8.210 nan 0.000 0.425 351 E N 0.550 120.684 120.200 -0.110 0.000 2.046 351 E HA -0.250 4.100 4.350 -0.000 0.000 0.190 351 E C 2.084 178.657 176.600 -0.045 0.000 0.982 351 E CA 0.975 57.333 56.400 -0.069 0.000 0.800 351 E CB -0.024 29.640 29.700 -0.060 0.000 0.756 351 E HN 0.383 nan 8.360 nan 0.000 0.449 352 E N 0.755 120.928 120.200 -0.045 0.000 2.118 352 E HA -0.211 4.139 4.350 -0.000 0.000 0.195 352 E C 2.124 178.721 176.600 -0.004 0.000 0.992 352 E CA 0.603 56.988 56.400 -0.025 0.000 0.804 352 E CB 0.014 29.692 29.700 -0.038 0.000 0.741 352 E HN 0.194 nan 8.360 nan 0.000 0.458 353 L N 1.074 122.283 121.223 -0.022 0.000 2.083 353 L HA -0.172 4.168 4.340 -0.000 0.000 0.209 353 L C 1.882 178.765 176.870 0.022 0.000 1.083 353 L CA 1.759 56.601 54.840 0.003 0.000 0.752 353 L CB -0.473 41.567 42.059 -0.033 0.000 0.899 353 L HN 0.228 nan 8.230 nan 0.000 0.433 354 E N -0.177 120.017 120.200 -0.009 0.000 2.072 354 E HA -0.215 4.134 4.350 -0.000 0.000 0.191 354 E C 1.776 178.377 176.600 0.001 0.000 0.985 354 E CA 1.530 57.923 56.400 -0.012 0.000 0.801 354 E CB -0.023 29.661 29.700 -0.027 0.000 0.750 354 E HN 0.658 nan 8.360 nan 0.000 0.452 355 N N -0.002 118.706 118.700 0.013 0.000 2.039 355 N HA -0.206 4.534 4.740 -0.000 0.000 0.193 355 N C 1.867 177.402 175.510 0.042 0.000 1.044 355 N CA 1.158 54.220 53.050 0.019 0.000 0.847 355 N CB -0.298 38.202 38.487 0.022 0.000 1.030 355 N HN 0.129 nan 8.380 nan 0.000 0.422 356 H N 0.914 119.966 119.070 -0.030 0.000 2.362 356 H HA -0.121 4.435 4.556 -0.000 0.000 0.294 356 H C 1.783 177.093 175.328 -0.029 0.000 1.113 356 H CA 1.567 57.598 56.048 -0.029 0.000 1.253 356 H CB -0.341 29.402 29.762 -0.032 0.000 1.363 356 H HN 0.184 nan 8.280 nan 0.000 0.494 357 L N -0.857 120.321 121.223 -0.076 0.000 2.072 357 L HA -0.064 4.276 4.340 -0.000 0.000 0.205 357 L C 2.747 179.549 176.870 -0.113 0.000 1.079 357 L CA 0.944 55.704 54.840 -0.132 0.000 0.752 357 L CB -0.605 41.420 42.059 -0.057 0.000 0.906 357 L HN 0.409 nan 8.230 nan 0.000 0.436 358 A N -1.077 121.704 122.820 -0.065 0.000 2.172 358 A HA -0.119 4.200 4.320 -0.000 0.000 0.216 358 A C 2.259 179.810 177.584 -0.055 0.000 1.154 358 A CA 1.738 53.746 52.037 -0.048 0.000 0.701 358 A CB -0.554 18.430 19.000 -0.028 0.000 0.789 358 A HN 0.344 nan 8.150 nan 0.000 0.465 359 T N -0.462 114.044 114.554 -0.080 0.000 2.735 359 T HA -0.102 4.248 4.350 -0.000 0.000 0.256 359 T C 2.084 176.723 174.700 -0.101 0.000 1.042 359 T CA 1.509 63.565 62.100 -0.075 0.000 1.147 359 T CB -0.191 68.639 68.868 -0.065 0.000 0.865 359 T HN 0.596 nan 8.240 nan 0.000 0.421 360 Q N 0.625 120.314 119.800 -0.184 0.000 2.096 360 Q HA -0.091 4.249 4.340 -0.000 0.000 0.204 360 Q C 2.586 178.537 176.000 -0.083 0.000 0.982 360 Q CA 1.569 57.274 55.803 -0.162 0.000 0.850 360 Q CB -0.301 28.286 28.738 -0.251 0.000 0.901 360 Q HN 0.516 nan 8.270 nan 0.000 0.422 361 A N 1.181 123.958 122.820 -0.071 0.000 1.933 361 A HA -0.246 4.074 4.320 -0.000 0.000 0.218 361 A C 1.871 179.452 177.584 -0.005 0.000 1.175 361 A CA 1.679 53.704 52.037 -0.021 0.000 0.628 361 A CB -0.645 18.341 19.000 -0.023 0.000 0.814 361 A HN 0.328 nan 8.150 nan 0.000 0.444 362 N N 0.669 119.357 118.700 -0.020 0.000 2.039 362 N HA -0.163 4.577 4.740 -0.000 0.000 0.193 362 N C 1.456 176.963 175.510 -0.004 0.000 1.044 362 N CA 1.921 54.964 53.050 -0.012 0.000 0.847 362 N CB -0.557 37.920 38.487 -0.016 0.000 1.030 362 N HN 0.455 nan 8.380 nan 0.000 0.422 363 N N -0.086 118.609 118.700 -0.009 0.000 2.002 363 N HA -0.138 4.602 4.740 -0.000 0.000 0.199 363 N C 1.628 177.149 175.510 0.019 0.000 1.067 363 N CA 2.384 55.434 53.050 0.000 0.000 0.870 363 N CB -0.709 37.773 38.487 -0.007 0.000 1.073 363 N HN 0.517 nan 8.380 nan 0.000 0.432 364 S N -1.009 114.716 115.700 0.043 0.000 3.152 364 S HA 0.221 4.690 4.470 -0.000 0.000 0.173 364 S C 0.074 174.785 174.600 0.186 0.000 0.751 364 S CA -0.241 58.025 58.200 0.111 0.000 0.933 364 S CB 0.359 63.660 63.200 0.169 0.000 0.877 364 S HN 0.615 nan 8.310 nan 0.000 0.766 365 H N -0.186 118.863 119.070 -0.035 0.000 3.037 365 H HA 0.519 5.075 4.556 -0.000 0.000 0.336 365 H C -1.683 173.620 175.328 -0.042 0.000 1.323 365 H CA -1.321 54.705 56.048 -0.036 0.000 1.159 365 H CB 0.118 29.865 29.762 -0.026 0.000 1.882 365 H HN 0.466 nan 8.280 nan 0.000 0.535 366 I N 2.856 123.336 120.570 -0.150 0.000 2.396 366 I HA 0.146 4.316 4.170 -0.000 0.000 0.289 366 I C 1.146 177.098 176.117 -0.275 0.000 1.056 366 I CA -0.144 61.033 61.300 -0.206 0.000 1.365 366 I CB 1.166 39.101 38.000 -0.109 0.000 1.407 366 I HN 0.725 nan 8.210 nan 0.000 0.509 367 T N 3.049 117.424 114.554 -0.299 0.000 2.862 367 T HA 0.341 4.691 4.350 -0.000 0.000 0.276 367 T C -1.914 172.721 174.700 -0.107 0.000 0.974 367 T CA -1.769 60.195 62.100 -0.227 0.000 0.966 367 T CB 1.497 70.237 68.868 -0.213 0.000 1.072 367 T HN 0.258 nan 8.240 nan 0.000 0.538 368 P HA -0.115 nan 4.420 nan 0.000 0.218 368 P C 1.856 179.136 177.300 -0.033 0.000 1.149 368 P CA 1.195 64.274 63.100 -0.034 0.000 0.817 368 P CB -0.064 31.626 31.700 -0.016 0.000 0.785 369 Q N -0.462 119.316 119.800 -0.037 0.000 2.084 369 Q HA -0.192 4.148 4.340 -0.000 0.000 0.202 369 Q C 1.279 177.262 176.000 -0.029 0.000 0.978 369 Q CA 1.585 57.372 55.803 -0.026 0.000 0.844 369 Q CB -1.089 27.635 28.738 -0.024 0.000 0.898 369 Q HN 0.143 nan 8.270 nan 0.000 0.426 370 D N 1.384 121.754 120.400 -0.049 0.000 2.104 370 D HA -0.147 4.493 4.640 -0.000 0.000 0.194 370 D C 2.031 178.309 176.300 -0.036 0.000 0.994 370 D CA 1.010 54.983 54.000 -0.045 0.000 0.830 370 D CB -0.321 40.425 40.800 -0.091 0.000 0.959 370 D HN 0.223 nan 8.370 nan 0.000 0.452 371 L N 0.585 121.781 121.223 -0.045 0.000 2.012 371 L HA -0.220 4.120 4.340 -0.000 0.000 0.210 371 L C 2.274 179.122 176.870 -0.037 0.000 1.073 371 L CA 1.242 56.059 54.840 -0.039 0.000 0.748 371 L CB -0.167 41.872 42.059 -0.034 0.000 0.891 371 L HN -0.021 nan 8.230 nan 0.000 0.431 372 S N -0.164 115.520 115.700 -0.027 0.000 2.353 372 S HA -0.247 4.223 4.470 -0.000 0.000 0.222 372 S C 1.862 176.440 174.600 -0.037 0.000 1.035 372 S CA 1.935 60.122 58.200 -0.022 0.000 1.025 372 S CB -0.290 62.909 63.200 -0.003 0.000 0.902 372 S HN 0.394 nan 8.310 nan 0.000 0.440 373 M N 1.098 120.684 119.600 -0.023 0.000 2.149 373 M HA -0.154 4.326 4.480 -0.000 0.000 0.261 373 M C 2.469 178.742 176.300 -0.046 0.000 1.064 373 M CA 1.484 56.771 55.300 -0.022 0.000 1.102 373 M CB -0.671 31.929 32.600 0.000 0.000 1.369 373 M HN 0.413 nan 8.290 nan 0.000 0.408 374 A N 0.169 122.964 122.820 -0.042 0.000 1.855 374 A HA -0.195 4.125 4.320 -0.000 0.000 0.215 374 A C 2.122 179.620 177.584 -0.144 0.000 1.191 374 A CA 1.755 53.759 52.037 -0.056 0.000 0.613 374 A CB -0.623 18.359 19.000 -0.031 0.000 0.829 374 A HN 0.425 nan 8.150 nan 0.000 0.442 375 M N -0.283 119.212 119.600 -0.175 0.000 2.106 375 M HA -0.250 4.230 4.480 -0.000 0.000 0.259 375 M C 2.281 178.177 176.300 -0.673 0.000 1.068 375 M CA 2.352 57.450 55.300 -0.336 0.000 1.100 375 M CB -0.367 32.118 32.600 -0.191 0.000 1.351 375 M HN 0.649 nan 8.290 nan 0.000 0.404 376 Q N -0.537 119.041 119.800 -0.369 0.000 2.172 376 Q HA -0.202 4.138 4.340 -0.000 0.000 0.200 376 Q C 2.061 177.948 176.000 -0.187 0.000 0.964 376 Q CA 1.405 57.049 55.803 -0.265 0.000 0.855 376 Q CB -0.189 28.519 28.738 -0.051 0.000 0.918 376 Q HN 0.509 nan 8.270 nan 0.000 0.444 377 K N 0.181 120.494 120.400 -0.144 0.000 2.155 377 K HA -0.089 4.231 4.320 -0.000 0.000 0.203 377 K C 1.942 178.514 176.600 -0.048 0.000 1.052 377 K CA 0.682 56.930 56.287 -0.064 0.000 0.948 377 K CB 0.091 32.560 32.500 -0.051 0.000 0.728 377 K HN 0.280 nan 8.250 nan 0.000 0.448 378 I N 1.115 121.596 120.570 -0.147 0.000 2.179 378 I HA -0.280 3.889 4.170 -0.000 0.000 0.242 378 I C 2.050 178.232 176.117 0.109 0.000 1.088 378 I CA 1.568 62.830 61.300 -0.063 0.000 1.357 378 I CB -1.175 36.720 38.000 -0.175 0.000 1.051 378 I HN 0.158 nan 8.210 nan 0.000 0.409 379 Y N 0.755 121.133 120.300 0.131 0.000 2.263 379 Y HA -0.135 4.415 4.550 -0.000 0.000 0.292 379 Y C 2.705 178.713 175.900 0.181 0.000 1.130 379 Y CA 0.589 58.794 58.100 0.174 0.000 1.179 379 Y CB -1.294 37.234 38.460 0.113 0.000 0.998 379 Y HN 0.266 nan 8.280 nan 0.000 0.532 380 Q N 0.093 120.030 119.800 0.229 0.000 2.002 380 Q HA -0.237 4.103 4.340 -0.000 0.000 0.204 380 Q C 2.252 178.340 176.000 0.146 0.000 0.988 380 Q CA 2.483 58.376 55.803 0.149 0.000 0.843 380 Q CB -0.483 28.305 28.738 0.083 0.000 0.908 380 Q HN 0.431 nan 8.270 nan 0.000 0.420 381 T N -0.003 114.652 114.554 0.169 0.000 2.881 381 T HA -0.156 4.194 4.350 -0.000 0.000 0.270 381 T C 1.326 176.206 174.700 0.299 0.000 1.068 381 T CA 1.306 63.538 62.100 0.220 0.000 1.131 381 T CB -0.333 68.669 68.868 0.224 0.000 0.871 381 T HN 0.390 nan 8.240 nan 0.000 0.479 382 F N 0.869 120.924 119.950 0.174 0.000 2.149 382 F HA 0.111 4.637 4.527 -0.000 0.000 0.294 382 F C 2.178 177.963 175.800 -0.024 0.000 1.095 382 F CA 0.536 58.566 58.000 0.050 0.000 1.276 382 F CB -0.705 38.367 39.000 0.122 0.000 1.023 382 F HN -0.068 nan 8.300 nan 0.000 0.480 383 V N 0.965 120.825 119.914 -0.090 0.000 2.282 383 V HA -0.381 3.739 4.120 -0.000 0.000 0.249 383 V C 2.780 178.740 176.094 -0.222 0.000 1.057 383 V CA 2.051 64.245 62.300 -0.176 0.000 1.032 383 V CB -1.611 30.216 31.823 0.008 0.000 0.645 383 V HN 0.502 nan 8.190 nan 0.000 0.447 384 A N -0.421 122.323 122.820 -0.126 0.000 1.877 384 A HA -0.219 4.101 4.320 -0.000 0.000 0.216 384 A C 2.164 179.637 177.584 -0.186 0.000 1.186 384 A CA 2.173 54.148 52.037 -0.105 0.000 0.620 384 A CB -0.619 18.364 19.000 -0.028 0.000 0.822 384 A HN 0.481 nan 8.150 nan 0.000 0.443 385 L N -0.228 120.812 121.223 -0.305 0.000 2.083 385 L HA -0.080 4.260 4.340 -0.000 0.000 0.209 385 L C 2.620 179.258 176.870 -0.385 0.000 1.083 385 L CA 2.181 56.781 54.840 -0.400 0.000 0.752 385 L CB -0.717 40.890 42.059 -0.754 0.000 0.899 385 L HN 0.345 nan 8.230 nan 0.000 0.433 386 A N -0.411 122.085 122.820 -0.540 0.000 1.902 386 A HA -0.112 4.208 4.320 -0.000 0.000 0.217 386 A C 2.487 179.944 177.584 -0.211 0.000 1.181 386 A CA 1.810 53.589 52.037 -0.430 0.000 0.623 386 A CB -1.200 17.471 19.000 -0.549 0.000 0.818 386 A HN 0.591 nan 8.150 nan 0.000 0.443 387 A N -0.931 121.787 122.820 -0.170 0.000 1.892 387 A HA -0.245 4.075 4.320 -0.000 0.000 0.218 387 A C 2.144 179.692 177.584 -0.060 0.000 1.188 387 A CA 1.831 53.816 52.037 -0.088 0.000 0.631 387 A CB -0.576 18.384 19.000 -0.066 0.000 0.822 387 A HN 0.526 nan 8.150 nan 0.000 0.447 388 Q N -0.193 119.564 119.800 -0.071 0.000 2.030 388 Q HA -0.175 4.165 4.340 -0.000 0.000 0.204 388 Q C 2.294 178.297 176.000 0.006 0.000 0.986 388 Q CA 1.688 57.473 55.803 -0.030 0.000 0.843 388 Q CB -0.648 28.064 28.738 -0.043 0.000 0.904 388 Q HN 0.746 nan 8.270 nan 0.000 0.420 389 L N 0.525 121.742 121.223 -0.010 0.000 1.989 389 L HA -0.251 4.088 4.340 -0.000 0.000 0.211 389 L C 2.663 179.553 176.870 0.033 0.000 1.071 389 L CA 1.490 56.353 54.840 0.038 0.000 0.749 389 L CB -0.712 41.351 42.059 0.007 0.000 0.890 389 L HN 0.244 nan 8.230 nan 0.000 0.431 390 Q N 0.282 120.082 119.800 -0.000 0.000 2.133 390 Q HA -0.252 4.088 4.340 -0.000 0.000 0.208 390 Q C 2.330 178.385 176.000 0.092 0.000 0.991 390 Q CA 2.527 58.355 55.803 0.042 0.000 0.867 390 Q CB -0.525 28.215 28.738 0.003 0.000 0.911 390 Q HN 0.412 nan 8.270 nan 0.000 0.417 391 S N -0.828 114.902 115.700 0.049 0.000 2.343 391 S HA -0.131 4.339 4.470 -0.000 0.000 0.219 391 S C 1.928 176.557 174.600 0.049 0.000 1.033 391 S CA 1.487 59.715 58.200 0.046 0.000 1.014 391 S CB -0.491 62.727 63.200 0.029 0.000 0.915 391 S HN 0.511 nan 8.310 nan 0.000 0.435 392 I N 1.134 121.727 120.570 0.039 0.000 2.315 392 I HA -0.213 3.957 4.170 -0.000 0.000 0.251 392 I C 2.530 178.665 176.117 0.029 0.000 1.125 392 I CA 1.893 63.196 61.300 0.005 0.000 1.392 392 I CB -0.624 37.366 38.000 -0.016 0.000 1.065 392 I HN 0.511 nan 8.210 nan 0.000 0.424 393 H N 1.177 120.231 119.070 -0.027 0.000 2.321 393 H HA -0.145 4.411 4.556 -0.000 0.000 0.300 393 H C 2.086 177.419 175.328 0.009 0.000 1.087 393 H CA 1.939 57.977 56.048 -0.017 0.000 1.319 393 H CB 0.008 29.760 29.762 -0.017 0.000 1.379 393 H HN 0.321 nan 8.280 nan 0.000 0.501 394 E N -0.147 120.002 120.200 -0.085 0.000 2.031 394 E HA -0.179 4.171 4.350 -0.000 0.000 0.193 394 E C 2.111 178.669 176.600 -0.070 0.000 0.994 394 E CA 0.969 57.299 56.400 -0.117 0.000 0.800 394 E CB -0.027 29.673 29.700 0.001 0.000 0.752 394 E HN 0.532 nan 8.360 nan 0.000 0.447 395 N N 0.680 119.383 118.700 0.005 0.000 2.104 395 N HA -0.154 4.586 4.740 -0.000 0.000 0.190 395 N C 2.059 177.607 175.510 0.063 0.000 1.024 395 N CA 1.745 54.841 53.050 0.078 0.000 0.853 395 N CB -0.276 38.265 38.487 0.090 0.000 1.008 395 N HN 0.181 nan 8.380 nan 0.000 0.424 396 V N -0.971 118.945 119.914 0.004 0.000 3.380 396 V HA 0.060 4.180 4.120 -0.000 0.000 0.268 396 V C 2.069 178.130 176.094 -0.055 0.000 1.168 396 V CA 1.086 63.398 62.300 0.019 0.000 1.156 396 V CB -0.438 31.426 31.823 0.069 0.000 0.785 396 V HN 0.113 nan 8.190 nan 0.000 0.487 397 K N 0.328 120.646 120.400 -0.136 0.000 2.076 397 K HA 0.018 4.338 4.320 -0.000 0.000 0.204 397 K C 1.995 178.567 176.600 -0.048 0.000 1.051 397 K CA 1.394 57.586 56.287 -0.159 0.000 0.949 397 K CB 0.006 32.331 32.500 -0.291 0.000 0.726 397 K HN 0.378 nan 8.250 nan 0.000 0.443 398 V N 1.542 121.448 119.914 -0.012 0.000 2.295 398 V HA -0.247 3.873 4.120 -0.000 0.000 0.246 398 V C 2.219 178.355 176.094 0.069 0.000 1.049 398 V CA 1.361 63.682 62.300 0.035 0.000 1.024 398 V CB -0.354 31.505 31.823 0.060 0.000 0.648 398 V HN 0.277 nan 8.190 nan 0.000 0.447 399 L N 0.056 121.332 121.223 0.088 0.000 2.083 399 L HA -0.158 4.182 4.340 -0.000 0.000 0.209 399 L C 2.359 179.279 176.870 0.083 0.000 1.083 399 L CA 1.976 56.877 54.840 0.102 0.000 0.752 399 L CB -0.972 41.146 42.059 0.098 0.000 0.899 399 L HN 0.347 nan 8.230 nan 0.000 0.433 400 K N -0.121 120.304 120.400 0.042 0.000 2.103 400 K HA -0.118 4.202 4.320 -0.000 0.000 0.204 400 K C 1.897 178.586 176.600 0.147 0.000 1.052 400 K CA 1.315 57.640 56.287 0.064 0.000 0.945 400 K CB -0.010 32.493 32.500 0.005 0.000 0.722 400 K HN 0.390 nan 8.250 nan 0.000 0.443 401 E N -0.223 120.032 120.200 0.091 0.000 2.072 401 E HA -0.197 4.153 4.350 -0.000 0.000 0.190 401 E C 2.013 178.665 176.600 0.087 0.000 0.982 401 E CA 0.906 57.351 56.400 0.075 0.000 0.803 401 E CB -0.069 29.651 29.700 0.033 0.000 0.755 401 E HN 0.284 nan 8.360 nan 0.000 0.453 402 Q N 0.563 120.431 119.800 0.113 0.000 2.152 402 Q HA -0.240 4.099 4.340 -0.000 0.000 0.206 402 Q C 1.837 177.985 176.000 0.246 0.000 0.985 402 Q CA 1.583 57.471 55.803 0.142 0.000 0.863 402 Q CB -0.438 28.412 28.738 0.188 0.000 0.904 402 Q HN 0.418 nan 8.270 nan 0.000 0.422 403 Y N 0.135 120.516 120.300 0.134 0.000 2.089 403 Y HA -0.168 4.382 4.550 -0.000 0.000 0.282 403 Y C 1.658 177.635 175.900 0.129 0.000 1.139 403 Y CA 1.940 60.124 58.100 0.140 0.000 1.123 403 Y CB -0.497 37.992 38.460 0.048 0.000 0.980 403 Y HN 0.151 nan 8.280 nan 0.000 0.493 404 L N -0.321 120.825 121.223 -0.129 0.000 2.263 404 L HA -0.259 4.081 4.340 -0.000 0.000 0.216 404 L C 2.437 179.212 176.870 -0.159 0.000 1.111 404 L CA 1.354 56.053 54.840 -0.235 0.000 0.773 404 L CB -0.746 41.295 42.059 -0.031 0.000 0.906 404 L HN 0.244 nan 8.230 nan 0.000 0.439 405 S N -1.171 114.473 115.700 -0.093 0.000 2.335 405 S HA -0.146 4.324 4.470 -0.000 0.000 0.217 405 S C 1.875 176.416 174.600 -0.098 0.000 1.032 405 S CA 0.942 59.072 58.200 -0.118 0.000 0.985 405 S CB -0.347 62.748 63.200 -0.176 0.000 0.896 405 S HN 0.295 nan 8.310 nan 0.000 0.445 406 Y N 1.769 122.054 120.300 -0.024 0.000 2.256 406 Y HA -0.095 4.455 4.550 -0.000 0.000 0.288 406 Y C 2.561 178.511 175.900 0.083 0.000 1.155 406 Y CA 1.289 59.441 58.100 0.087 0.000 1.203 406 Y CB -0.254 38.242 38.460 0.060 0.000 0.980 406 Y HN 0.128 nan 8.280 nan 0.000 0.530 407 R N 0.582 121.064 120.500 -0.030 0.000 2.073 407 R HA -0.150 4.190 4.340 -0.000 0.000 0.229 407 R C 2.362 178.659 176.300 -0.004 0.000 1.120 407 R CA 1.541 57.568 56.100 -0.121 0.000 0.967 407 R CB -0.162 29.864 30.300 -0.456 0.000 0.862 407 R HN 0.215 nan 8.270 nan 0.000 0.436 408 K N 0.367 120.743 120.400 -0.040 0.000 2.057 408 K HA -0.191 4.129 4.320 -0.000 0.000 0.207 408 K C 2.147 178.733 176.600 -0.022 0.000 1.049 408 K CA 1.769 58.035 56.287 -0.034 0.000 0.931 408 K CB -0.140 32.325 32.500 -0.057 0.000 0.714 408 K HN 0.171 nan 8.250 nan 0.000 0.440 409 M N -0.281 119.304 119.600 -0.026 0.000 2.106 409 M HA -0.193 4.286 4.480 -0.000 0.000 0.259 409 M C 1.014 177.166 176.300 -0.247 0.000 1.068 409 M CA 1.904 57.110 55.300 -0.157 0.000 1.100 409 M CB 0.015 32.494 32.600 -0.202 0.000 1.351 409 M HN 0.148 nan 8.290 nan 0.000 0.404 410 F N -0.661 119.285 119.950 -0.008 0.000 2.717 410 F HA 0.379 4.906 4.527 -0.000 0.000 0.295 410 F C 0.728 176.520 175.800 -0.014 0.000 1.117 410 F CA -0.224 57.775 58.000 -0.002 0.000 1.361 410 F CB -0.116 38.891 39.000 0.012 0.000 1.112 410 F HN 0.011 nan 8.300 nan 0.000 0.594 411 L N 0.000 121.306 121.223 0.139 0.000 2.949 411 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 411 L CA 0.000 54.880 54.840 0.067 0.000 0.813 411 L CB 0.000 42.081 42.059 0.037 0.000 0.961 411 L HN 0.000 nan 8.230 nan 0.000 0.502