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 2caz_1_A DATA FIRST_RESID 325 DATA SEQUENCE LNQLYNLVAQ DYALTDTIEC LSRMLHRGTI PLDTFVKQGR ELARQQFLVR DATA SEQUENCE WHIQRITSP 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 325 L HA 0.000 nan 4.340 nan 0.000 0.249 325 L C 0.000 176.895 176.870 0.041 0.000 1.165 325 L CA 0.000 54.852 54.840 0.021 0.000 0.813 325 L CB 0.000 42.062 42.059 0.005 0.000 0.961 326 N N 1.056 119.769 118.700 0.022 0.000 2.515 326 N HA -0.075 4.665 4.740 -0.000 0.000 0.191 326 N C 1.042 176.584 175.510 0.054 0.000 1.182 326 N CA 0.508 53.580 53.050 0.037 0.000 0.879 326 N CB 0.118 38.559 38.487 -0.076 0.000 0.984 326 N HN 0.344 nan 8.380 nan 0.000 0.453 327 Q N 0.379 120.202 119.800 0.038 0.000 2.030 327 Q HA -0.177 4.163 4.340 -0.000 0.000 0.204 327 Q C 1.973 177.989 176.000 0.027 0.000 0.986 327 Q CA 1.232 57.051 55.803 0.028 0.000 0.843 327 Q CB -0.071 28.691 28.738 0.039 0.000 0.904 327 Q HN 0.444 nan 8.270 nan 0.000 0.420 328 L N -0.398 120.852 121.223 0.044 0.000 1.976 328 L HA -0.214 4.125 4.340 -0.000 0.000 0.209 328 L C 2.379 179.270 176.870 0.035 0.000 1.071 328 L CA 1.906 56.759 54.840 0.022 0.000 0.746 328 L CB -0.790 41.275 42.059 0.010 0.000 0.890 328 L HN 0.341 nan 8.230 nan 0.000 0.432 329 Y N 0.980 121.244 120.300 -0.060 0.000 2.062 329 Y HA -0.439 4.111 4.550 -0.001 0.000 0.276 329 Y C 2.486 178.339 175.900 -0.078 0.000 1.189 329 Y CA 2.239 60.297 58.100 -0.069 0.000 1.130 329 Y CB -0.206 38.223 38.460 -0.051 0.000 0.959 329 Y HN 0.445 nan 8.280 nan 0.000 0.499 330 N N 0.240 119.069 118.700 0.216 0.000 2.166 330 N HA -0.188 4.552 4.740 -0.000 0.000 0.186 330 N C 1.890 177.412 175.510 0.020 0.000 1.019 330 N CA 1.559 54.669 53.050 0.100 0.000 0.856 330 N CB -0.512 37.993 38.487 0.031 0.000 0.993 330 N HN 0.425 nan 8.380 nan 0.000 0.426 331 L N 0.785 121.994 121.223 -0.023 0.000 2.017 331 L HA -0.123 4.216 4.340 -0.000 0.000 0.208 331 L C 2.267 179.085 176.870 -0.087 0.000 1.073 331 L CA 0.907 55.701 54.840 -0.077 0.000 0.745 331 L CB -0.737 41.245 42.059 -0.129 0.000 0.894 331 L HN -0.035 nan 8.230 nan 0.000 0.432 332 V N 0.573 120.413 119.914 -0.122 0.000 2.250 332 V HA -0.394 3.726 4.120 -0.000 0.000 0.253 332 V C 2.859 178.803 176.094 -0.250 0.000 1.065 332 V CA 2.088 64.249 62.300 -0.231 0.000 1.039 332 V CB -1.342 30.276 31.823 -0.342 0.000 0.647 332 V HN 0.533 nan 8.190 nan 0.000 0.446 333 A N -0.621 122.104 122.820 -0.159 0.000 1.927 333 A HA -0.362 3.958 4.320 -0.000 0.000 0.220 333 A C 2.200 179.777 177.584 -0.012 0.000 1.185 333 A CA 2.470 54.459 52.037 -0.080 0.000 0.639 333 A CB -0.622 18.381 19.000 0.006 0.000 0.820 333 A HN 0.697 nan 8.150 nan 0.000 0.451 334 Q N -0.726 119.066 119.800 -0.013 0.000 2.045 334 Q HA -0.239 4.100 4.340 -0.000 0.000 0.206 334 Q C 2.017 178.048 176.000 0.051 0.000 0.991 334 Q CA 1.586 57.399 55.803 0.016 0.000 0.851 334 Q CB -0.395 28.340 28.738 -0.005 0.000 0.911 334 Q HN 0.797 nan 8.270 nan 0.000 0.418 335 D N 0.068 120.492 120.400 0.040 0.000 2.137 335 D HA -0.224 4.416 4.640 -0.000 0.000 0.189 335 D C 1.806 178.239 176.300 0.222 0.000 0.998 335 D CA 1.536 55.598 54.000 0.104 0.000 0.839 335 D CB -0.271 40.577 40.800 0.081 0.000 0.962 335 D HN 0.372 nan 8.370 nan 0.000 0.446 336 Y N 0.945 121.243 120.300 -0.004 0.000 2.053 336 Y HA -0.312 4.238 4.550 -0.000 0.000 0.277 336 Y C 2.831 178.735 175.900 0.007 0.000 1.159 336 Y CA 0.839 58.939 58.100 -0.000 0.000 1.125 336 Y CB -0.335 38.121 38.460 -0.006 0.000 0.969 336 Y HN 0.082 nan 8.280 nan 0.000 0.492 337 A N 0.514 123.447 122.820 0.188 0.000 1.873 337 A HA -0.239 4.080 4.320 -0.000 0.000 0.218 337 A C 2.217 179.846 177.584 0.076 0.000 1.193 337 A CA 1.947 54.047 52.037 0.105 0.000 0.629 337 A CB -1.232 17.813 19.000 0.076 0.000 0.826 337 A HN 0.481 nan 8.150 nan 0.000 0.447 338 L N -0.945 120.323 121.223 0.074 0.000 1.989 338 L HA -0.218 4.121 4.340 -0.000 0.000 0.211 338 L C 2.866 179.766 176.870 0.050 0.000 1.071 338 L CA 1.989 56.862 54.840 0.054 0.000 0.749 338 L CB -1.207 40.885 42.059 0.054 0.000 0.890 338 L HN 0.394 nan 8.230 nan 0.000 0.431 339 T N -0.893 113.697 114.554 0.059 0.000 2.653 339 T HA -0.263 4.087 4.350 -0.000 0.000 0.268 339 T C 1.550 176.266 174.700 0.027 0.000 1.035 339 T CA 1.834 63.956 62.100 0.037 0.000 1.154 339 T CB -0.353 68.523 68.868 0.013 0.000 0.862 339 T HN 0.326 nan 8.240 nan 0.000 0.441 340 D N 0.407 120.823 120.400 0.027 0.000 2.149 340 D HA -0.071 4.568 4.640 -0.000 0.000 0.198 340 D C 2.336 178.656 176.300 0.034 0.000 0.990 340 D CA 1.234 55.247 54.000 0.022 0.000 0.839 340 D CB -0.354 40.463 40.800 0.028 0.000 0.948 340 D HN 0.377 nan 8.370 nan 0.000 0.460 341 T N 0.699 115.276 114.554 0.038 0.000 2.737 341 T HA -0.043 4.307 4.350 -0.000 0.000 0.265 341 T C 2.270 176.999 174.700 0.049 0.000 1.038 341 T CA 0.486 62.609 62.100 0.038 0.000 1.144 341 T CB -0.107 68.778 68.868 0.029 0.000 0.866 341 T HN 0.141 nan 8.240 nan 0.000 0.434 342 I N 1.022 121.618 120.570 0.044 0.000 2.163 342 I HA -0.181 3.988 4.170 -0.000 0.000 0.243 342 I C 2.686 178.880 176.117 0.129 0.000 1.085 342 I CA 1.380 62.716 61.300 0.060 0.000 1.347 342 I CB -0.400 37.621 38.000 0.035 0.000 1.044 342 I HN 0.314 nan 8.210 nan 0.000 0.408 343 E N 0.026 120.280 120.200 0.090 0.000 2.065 343 E HA -0.352 3.997 4.350 -0.000 0.000 0.201 343 E C 2.339 178.992 176.600 0.089 0.000 1.016 343 E CA 2.020 58.469 56.400 0.081 0.000 0.818 343 E CB -0.407 29.315 29.700 0.037 0.000 0.749 343 E HN 0.646 nan 8.360 nan 0.000 0.453 344 C N 0.711 120.055 119.300 0.074 0.000 2.398 344 C HA -0.180 4.280 4.460 -0.000 0.000 0.276 344 C C 2.600 177.657 174.990 0.112 0.000 1.222 344 C CA 0.812 59.873 59.018 0.071 0.000 1.746 344 C CB -1.043 26.730 27.740 0.055 0.000 2.039 344 C HN 0.368 nan 8.230 nan 0.000 0.470 345 L N 1.271 122.590 121.223 0.160 0.000 2.043 345 L HA -0.138 4.202 4.340 -0.000 0.000 0.212 345 L C 3.004 180.073 176.870 0.331 0.000 1.075 345 L CA 2.424 57.424 54.840 0.266 0.000 0.752 345 L CB -0.987 41.242 42.059 0.284 0.000 0.891 345 L HN 0.556 nan 8.230 nan 0.000 0.432 346 S N -0.841 115.048 115.700 0.314 0.000 2.353 346 S HA -0.245 4.224 4.470 -0.000 0.000 0.222 346 S C 2.178 176.783 174.600 0.009 0.000 1.035 346 S CA 1.565 59.800 58.200 0.057 0.000 1.025 346 S CB -0.112 63.128 63.200 0.067 0.000 0.902 346 S HN 0.396 nan 8.310 nan 0.000 0.440 347 R N 0.245 120.772 120.500 0.045 0.000 2.096 347 R HA -0.081 4.259 4.340 -0.000 0.000 0.240 347 R C 2.602 178.946 176.300 0.073 0.000 1.139 347 R CA 2.053 58.175 56.100 0.037 0.000 0.952 347 R CB -0.440 29.872 30.300 0.021 0.000 0.854 347 R HN 0.454 nan 8.270 nan 0.000 0.436 348 M N 0.121 119.766 119.600 0.075 0.000 2.080 348 M HA -0.190 4.289 4.480 -0.000 0.000 0.260 348 M C 2.245 178.579 176.300 0.056 0.000 1.068 348 M CA 1.434 56.779 55.300 0.074 0.000 1.109 348 M CB -0.328 32.328 32.600 0.093 0.000 1.342 348 M HN 0.160 nan 8.290 nan 0.000 0.405 349 L N -0.515 120.724 121.223 0.027 0.000 2.046 349 L HA -0.220 4.119 4.340 -0.000 0.000 0.208 349 L C 2.341 179.179 176.870 -0.053 0.000 1.077 349 L CA 2.148 56.955 54.840 -0.055 0.000 0.747 349 L CB -0.833 41.058 42.059 -0.280 0.000 0.896 349 L HN 0.314 nan 8.230 nan 0.000 0.432 350 H N 0.692 119.702 119.070 -0.100 0.000 2.319 350 H HA -0.155 4.401 4.556 -0.000 0.000 0.299 350 H C 1.817 177.117 175.328 -0.046 0.000 1.092 350 H CA 2.120 58.122 56.048 -0.077 0.000 1.302 350 H CB -0.031 29.691 29.762 -0.066 0.000 1.373 350 H HN 0.455 nan 8.280 nan 0.000 0.497 351 R N -0.372 120.175 120.500 0.077 0.000 2.423 351 R HA 0.205 4.544 4.340 -0.000 0.000 0.248 351 R C 1.178 177.467 176.300 -0.018 0.000 1.019 351 R CA 0.546 56.664 56.100 0.029 0.000 1.119 351 R CB -0.039 30.314 30.300 0.087 0.000 1.176 351 R HN 0.480 nan 8.270 nan 0.000 0.526 352 G N 0.480 109.252 108.800 -0.047 0.000 2.284 352 G HA2 -0.405 3.554 3.960 -0.000 0.000 0.261 352 G HA3 -0.405 3.554 3.960 -0.000 0.000 0.261 352 G C 1.005 175.901 174.900 -0.007 0.000 0.997 352 G CA 0.762 45.839 45.100 -0.040 0.000 0.621 352 G HN 0.364 nan 8.290 nan 0.000 0.534 353 T N 1.131 115.691 114.554 0.011 0.000 2.624 353 T HA -0.128 4.221 4.350 -0.000 0.000 0.266 353 T C 1.475 176.193 174.700 0.029 0.000 1.050 353 T CA 1.783 63.897 62.100 0.023 0.000 1.163 353 T CB -0.351 68.538 68.868 0.036 0.000 0.861 353 T HN 1.082 nan 8.240 nan 0.000 0.443 354 I N -0.377 120.218 120.570 0.043 0.000 2.498 354 I HA 0.523 4.693 4.170 -0.000 0.000 0.301 354 I C -2.879 173.264 176.117 0.044 0.000 0.984 354 I CA -3.295 58.039 61.300 0.056 0.000 1.204 354 I CB 1.070 39.129 38.000 0.098 0.000 1.362 354 I HN -0.195 nan 8.210 nan 0.000 0.471 355 P HA 0.120 nan 4.420 nan 0.000 0.270 355 P C 0.334 177.666 177.300 0.054 0.000 1.223 355 P CA -0.314 62.807 63.100 0.034 0.000 0.785 355 P CB 0.497 32.216 31.700 0.032 0.000 0.923 356 L N 0.227 121.469 121.223 0.031 0.000 2.450 356 L HA -0.101 4.239 4.340 -0.000 0.000 0.224 356 L C 1.484 178.407 176.870 0.088 0.000 1.149 356 L CA 1.753 56.611 54.840 0.030 0.000 0.816 356 L CB -0.916 41.142 42.059 -0.002 0.000 0.932 356 L HN 0.381 nan 8.230 nan 0.000 0.449 357 D N -1.428 119.026 120.400 0.089 0.000 2.615 357 D HA -0.008 4.631 4.640 -0.000 0.000 0.259 357 D C 1.945 178.309 176.300 0.107 0.000 0.999 357 D CA 1.113 55.170 54.000 0.095 0.000 0.938 357 D CB 0.276 41.108 40.800 0.053 0.000 1.121 357 D HN 0.205 nan 8.370 nan 0.000 0.487 358 T N 1.500 116.108 114.554 0.090 0.000 2.760 358 T HA -0.219 4.131 4.350 -0.000 0.000 0.269 358 T C 1.676 176.432 174.700 0.093 0.000 1.047 358 T CA 0.914 63.057 62.100 0.072 0.000 1.139 358 T CB -0.473 68.435 68.868 0.067 0.000 0.855 358 T HN 0.140 nan 8.240 nan 0.000 0.471 359 F N 2.115 122.070 119.950 0.008 0.000 2.075 359 F HA -0.157 4.370 4.527 -0.001 0.000 0.297 359 F C 2.237 178.043 175.800 0.010 0.000 1.113 359 F CA 0.964 58.970 58.000 0.011 0.000 1.218 359 F CB -0.650 38.358 39.000 0.013 0.000 0.984 359 F HN -0.051 nan 8.300 nan 0.000 0.472 360 V N 0.980 120.953 119.914 0.099 0.000 2.231 360 V HA -0.379 3.740 4.120 -0.000 0.000 0.248 360 V C 2.485 178.509 176.094 -0.117 0.000 1.054 360 V CA 2.439 64.730 62.300 -0.016 0.000 1.015 360 V CB -0.980 30.891 31.823 0.080 0.000 0.638 360 V HN 0.291 nan 8.190 nan 0.000 0.444 361 K N -0.614 119.750 120.400 -0.060 0.000 1.987 361 K HA -0.258 4.062 4.320 -0.000 0.000 0.216 361 K C 2.430 178.967 176.600 -0.104 0.000 1.051 361 K CA 1.962 58.212 56.287 -0.062 0.000 0.942 361 K CB -0.335 32.148 32.500 -0.029 0.000 0.722 361 K HN 0.359 nan 8.250 nan 0.000 0.444 362 Q N -0.386 119.342 119.800 -0.120 0.000 2.096 362 Q HA -0.125 4.215 4.340 -0.000 0.000 0.204 362 Q C 2.174 178.046 176.000 -0.213 0.000 0.982 362 Q CA 1.799 57.521 55.803 -0.135 0.000 0.850 362 Q CB -0.784 27.893 28.738 -0.101 0.000 0.901 362 Q HN 0.520 nan 8.270 nan 0.000 0.422 363 G N 0.753 109.312 108.800 -0.400 0.000 2.480 363 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.216 363 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.216 363 G C 1.575 176.335 174.900 -0.233 0.000 1.200 363 G CA 0.929 45.747 45.100 -0.471 0.000 0.782 363 G HN 0.303 nan 8.290 nan 0.000 0.554 364 R N 0.125 120.516 120.500 -0.181 0.000 2.094 364 R HA -0.086 4.253 4.340 -0.000 0.000 0.239 364 R C 2.536 178.793 176.300 -0.072 0.000 1.137 364 R CA 1.474 57.516 56.100 -0.097 0.000 0.943 364 R CB -0.440 29.816 30.300 -0.073 0.000 0.850 364 R HN 0.481 nan 8.270 nan 0.000 0.433 365 E N 0.783 120.938 120.200 -0.074 0.000 2.171 365 E HA -0.222 4.127 4.350 -0.000 0.000 0.197 365 E C 1.864 178.443 176.600 -0.034 0.000 0.997 365 E CA 1.109 57.480 56.400 -0.048 0.000 0.810 365 E CB 0.040 29.712 29.700 -0.046 0.000 0.738 365 E HN 0.332 nan 8.360 nan 0.000 0.467 366 L N -0.073 121.120 121.223 -0.051 0.000 2.049 366 L HA -0.087 4.253 4.340 -0.000 0.000 0.203 366 L C 2.701 179.572 176.870 0.002 0.000 1.074 366 L CA 0.919 55.743 54.840 -0.027 0.000 0.749 366 L CB -0.533 41.498 42.059 -0.046 0.000 0.907 366 L HN 0.123 nan 8.230 nan 0.000 0.439 367 A N 0.209 123.024 122.820 -0.008 0.000 1.859 367 A HA -0.303 4.017 4.320 -0.000 0.000 0.217 367 A C 2.418 180.046 177.584 0.072 0.000 1.198 367 A CA 2.145 54.202 52.037 0.033 0.000 0.629 367 A CB -0.842 18.167 19.000 0.014 0.000 0.830 367 A HN 0.352 nan 8.150 nan 0.000 0.446 368 R N -0.991 119.529 120.500 0.034 0.000 2.159 368 R HA -0.266 4.074 4.340 -0.000 0.000 0.249 368 R C 2.322 178.684 176.300 0.103 0.000 1.136 368 R CA 2.348 58.471 56.100 0.038 0.000 0.951 368 R CB -0.587 29.703 30.300 -0.017 0.000 0.876 368 R HN 0.623 nan 8.270 nan 0.000 0.440 369 Q N 0.599 120.441 119.800 0.070 0.000 2.045 369 Q HA -0.235 4.104 4.340 -0.000 0.000 0.206 369 Q C 2.105 178.176 176.000 0.119 0.000 0.991 369 Q CA 1.838 57.689 55.803 0.081 0.000 0.851 369 Q CB -0.356 28.409 28.738 0.046 0.000 0.911 369 Q HN 0.506 nan 8.270 nan 0.000 0.418 370 Q N -0.681 119.185 119.800 0.110 0.000 2.029 370 Q HA -0.213 4.126 4.340 -0.000 0.000 0.209 370 Q C 2.079 178.175 176.000 0.159 0.000 0.999 370 Q CA 1.944 57.816 55.803 0.114 0.000 0.857 370 Q CB -0.409 28.388 28.738 0.099 0.000 0.926 370 Q HN 0.369 nan 8.270 nan 0.000 0.415 371 F N 1.092 121.080 119.950 0.063 0.000 2.063 371 F HA -0.328 4.199 4.527 -0.000 0.000 0.298 371 F C 1.947 177.835 175.800 0.147 0.000 1.105 371 F CA 1.893 59.946 58.000 0.088 0.000 1.215 371 F CB -0.409 38.617 39.000 0.044 0.000 0.972 371 F HN 0.072 nan 8.300 nan 0.000 0.483 372 L N -0.424 121.036 121.223 0.395 0.000 2.043 372 L HA -0.272 4.067 4.340 -0.000 0.000 0.212 372 L C 2.369 179.393 176.870 0.256 0.000 1.075 372 L CA 1.387 56.426 54.840 0.330 0.000 0.752 372 L CB -1.134 41.086 42.059 0.268 0.000 0.891 372 L HN 0.126 nan 8.230 nan 0.000 0.432 373 V N -0.148 119.856 119.914 0.151 0.000 2.233 373 V HA -0.310 3.810 4.120 -0.000 0.000 0.247 373 V C 2.681 178.818 176.094 0.072 0.000 1.050 373 V CA 2.118 64.471 62.300 0.087 0.000 1.010 373 V CB -0.659 31.182 31.823 0.030 0.000 0.637 373 V HN 0.405 nan 8.190 nan 0.000 0.444 374 R N -0.380 120.124 120.500 0.007 0.000 2.094 374 R HA -0.267 4.073 4.340 -0.000 0.000 0.239 374 R C 2.024 178.280 176.300 -0.072 0.000 1.137 374 R CA 2.570 58.641 56.100 -0.049 0.000 0.943 374 R CB -1.146 29.106 30.300 -0.080 0.000 0.850 374 R HN 0.640 nan 8.270 nan 0.000 0.433 375 W N 0.633 121.705 121.300 -0.380 0.000 2.342 375 W HA -0.231 4.428 4.660 -0.000 0.000 0.297 375 W C 2.260 178.707 176.519 -0.120 0.000 1.213 375 W CA 2.049 59.184 57.345 -0.351 0.000 1.251 375 W CB -0.562 28.549 29.460 -0.582 0.000 1.136 375 W HN 0.344 nan 8.180 nan 0.000 0.526 376 H N 0.509 119.623 119.070 0.073 0.000 2.387 376 H HA -0.199 4.357 4.556 -0.000 0.000 0.299 376 H C 2.030 177.210 175.328 -0.246 0.000 1.099 376 H CA 2.428 58.432 56.048 -0.073 0.000 1.315 376 H CB -0.453 29.371 29.762 0.104 0.000 1.380 376 H HN 0.280 nan 8.280 nan 0.000 0.513 377 I N 0.695 121.275 120.570 0.015 0.000 2.252 377 I HA -0.267 3.903 4.170 -0.000 0.000 0.245 377 I C 2.594 178.594 176.117 -0.196 0.000 1.102 377 I CA 0.836 62.104 61.300 -0.054 0.000 1.385 377 I CB -0.123 37.842 38.000 -0.057 0.000 1.064 377 I HN 0.198 nan 8.210 nan 0.000 0.414 378 Q N 0.579 120.193 119.800 -0.311 0.000 2.112 378 Q HA -0.219 4.120 4.340 -0.000 0.000 0.206 378 Q C 2.267 178.013 176.000 -0.422 0.000 0.987 378 Q CA 1.460 57.047 55.803 -0.362 0.000 0.858 378 Q CB -0.571 27.898 28.738 -0.448 0.000 0.905 378 Q HN 0.446 nan 8.270 nan 0.000 0.420 379 R N 0.145 120.262 120.500 -0.639 0.000 2.112 379 R HA -0.123 4.217 4.340 -0.000 0.000 0.242 379 R C 2.418 178.536 176.300 -0.304 0.000 1.137 379 R CA 1.362 57.137 56.100 -0.542 0.000 0.944 379 R CB -0.799 29.078 30.300 -0.704 0.000 0.857 379 R HN 0.358 nan 8.270 nan 0.000 0.435 380 I N -0.468 119.962 120.570 -0.234 0.000 2.193 380 I HA -0.188 3.982 4.170 -0.000 0.000 0.240 380 I C 2.440 178.490 176.117 -0.112 0.000 1.084 380 I CA 1.315 62.538 61.300 -0.128 0.000 1.365 380 I CB -0.430 37.536 38.000 -0.057 0.000 1.064 380 I HN 0.153 nan 8.210 nan 0.000 0.410 381 T N -0.753 113.730 114.554 -0.119 0.000 3.072 381 T HA -0.109 4.241 4.350 -0.000 0.000 0.266 381 T C 1.965 176.606 174.700 -0.098 0.000 1.127 381 T CA 1.370 63.412 62.100 -0.098 0.000 1.107 381 T CB -0.153 68.658 68.868 -0.094 0.000 0.910 381 T HN 0.275 nan 8.240 nan 0.000 0.513 382 S N 0.585 116.210 115.700 -0.125 0.000 2.436 382 S HA 0.381 4.851 4.470 -0.000 0.000 0.228 382 S C -0.653 173.895 174.600 -0.086 0.000 1.014 382 S CA 0.848 58.984 58.200 -0.107 0.000 0.950 382 S CB -0.239 62.881 63.200 -0.134 0.000 0.784 382 S HN 0.681 nan 8.310 nan 0.000 0.504 383 P HA 0.000 nan 4.420 nan 0.000 0.000 383 P CA 0.000 nan 63.100 nan 0.000 0.000 383 P CB 0.000 nan 31.700 nan 0.000 0.000