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 2f66_1_A DATA FIRST_RESID 321 DATA SEQUENCE MTDGLNQLYN LVAQDYALTD TIEALSRMLH RGTIPLDTFV KQGRELARQQ DATA SEQUENCE FLVRWHIQRI TSPLS 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 321 M HA 0.000 nan 4.480 nan 0.000 0.227 321 M C 0.000 176.254 176.300 -0.076 0.000 1.140 321 M CA 0.000 55.234 55.300 -0.110 0.000 0.988 321 M CB 0.000 32.499 32.600 -0.168 0.000 1.302 322 T N 0.028 114.548 114.554 -0.056 0.000 2.663 322 T HA 0.202 4.552 4.350 -0.001 0.000 0.325 322 T C 0.622 175.302 174.700 -0.034 0.000 1.059 322 T CA 0.724 62.803 62.100 -0.035 0.000 1.039 322 T CB 0.440 69.296 68.868 -0.021 0.000 0.996 322 T HN 0.665 nan 8.240 nan 0.000 0.539 323 D N 0.618 121.006 120.400 -0.021 0.000 2.123 323 D HA 0.125 4.764 4.640 -0.001 0.000 0.200 323 D C 2.366 178.662 176.300 -0.008 0.000 0.976 323 D CA 1.514 55.505 54.000 -0.014 0.000 0.831 323 D CB -0.743 40.053 40.800 -0.007 0.000 0.974 323 D HN 0.754 nan 8.370 nan 0.000 0.469 324 G N 0.303 109.101 108.800 -0.003 0.000 2.402 324 G HA2 -0.198 3.762 3.960 -0.001 0.000 0.216 324 G HA3 -0.198 3.762 3.960 -0.001 0.000 0.216 324 G C 1.488 176.396 174.900 0.012 0.000 1.162 324 G CA 0.278 45.380 45.100 0.002 0.000 0.777 324 G HN 0.192 nan 8.290 nan 0.000 0.539 325 L N 0.930 122.162 121.223 0.015 0.000 2.141 325 L HA 0.052 4.391 4.340 -0.001 0.000 0.209 325 L C 2.297 179.206 176.870 0.066 0.000 1.094 325 L CA 1.371 56.242 54.840 0.052 0.000 0.763 325 L CB -0.489 41.581 42.059 0.017 0.000 0.908 325 L HN 0.130 nan 8.230 nan 0.000 0.437 326 N N -0.671 118.020 118.700 -0.016 0.000 2.106 326 N HA -0.238 4.501 4.740 -0.001 0.000 0.188 326 N C 1.824 177.359 175.510 0.041 0.000 1.029 326 N CA 1.418 54.446 53.050 -0.038 0.000 0.848 326 N CB -0.029 38.425 38.487 -0.056 0.000 1.007 326 N HN 0.548 nan 8.380 nan 0.000 0.423 327 Q N 0.403 120.215 119.800 0.020 0.000 2.045 327 Q HA -0.192 4.148 4.340 -0.001 0.000 0.206 327 Q C 2.181 178.181 176.000 -0.001 0.000 0.991 327 Q CA 1.441 57.242 55.803 -0.002 0.000 0.851 327 Q CB -0.217 28.503 28.738 -0.031 0.000 0.911 327 Q HN 0.239 nan 8.270 nan 0.000 0.418 328 L N 0.102 121.339 121.223 0.022 0.000 2.013 328 L HA -0.236 4.103 4.340 -0.001 0.000 0.212 328 L C 2.028 178.923 176.870 0.043 0.000 1.073 328 L CA 1.936 56.781 54.840 0.008 0.000 0.753 328 L CB -0.914 41.169 42.059 0.040 0.000 0.890 328 L HN 0.328 nan 8.230 nan 0.000 0.432 329 Y N -0.043 120.226 120.300 -0.051 0.000 2.224 329 Y HA -0.241 4.308 4.550 -0.001 0.000 0.289 329 Y C 2.454 178.334 175.900 -0.033 0.000 1.146 329 Y CA 2.038 60.113 58.100 -0.041 0.000 1.182 329 Y CB -0.647 37.791 38.460 -0.038 0.000 0.983 329 Y HN 0.394 nan 8.280 nan 0.000 0.524 330 N N -0.532 118.241 118.700 0.121 0.000 2.216 330 N HA -0.107 4.633 4.740 -0.001 0.000 0.183 330 N C 1.763 177.289 175.510 0.027 0.000 1.017 330 N CA 0.893 53.979 53.050 0.061 0.000 0.861 330 N CB -0.395 38.117 38.487 0.041 0.000 0.986 330 N HN 0.213 nan 8.380 nan 0.000 0.428 331 L N -0.090 121.125 121.223 -0.013 0.000 1.989 331 L HA -0.159 4.181 4.340 -0.001 0.000 0.211 331 L C 2.020 178.895 176.870 0.007 0.000 1.071 331 L CA 0.949 55.766 54.840 -0.039 0.000 0.749 331 L CB -0.613 41.365 42.059 -0.134 0.000 0.890 331 L HN 0.068 nan 8.230 nan 0.000 0.431 332 V N 0.169 120.084 119.914 0.001 0.000 2.287 332 V HA -0.336 3.783 4.120 -0.001 0.000 0.248 332 V C 2.779 178.955 176.094 0.136 0.000 1.053 332 V CA 1.895 64.229 62.300 0.057 0.000 1.027 332 V CB -0.917 30.869 31.823 -0.062 0.000 0.646 332 V HN 0.510 nan 8.190 nan 0.000 0.447 333 A N -0.940 121.916 122.820 0.060 0.000 1.908 333 A HA -0.332 3.987 4.320 -0.001 0.000 0.218 333 A C 2.162 179.815 177.584 0.115 0.000 1.181 333 A CA 2.215 54.296 52.037 0.073 0.000 0.627 333 A CB -0.546 18.486 19.000 0.052 0.000 0.818 333 A HN 0.638 nan 8.150 nan 0.000 0.445 334 Q N -0.972 118.879 119.800 0.085 0.000 2.124 334 Q HA -0.197 4.142 4.340 -0.001 0.000 0.202 334 Q C 1.877 177.922 176.000 0.074 0.000 0.977 334 Q CA 1.356 57.202 55.803 0.071 0.000 0.850 334 Q CB -0.190 28.577 28.738 0.049 0.000 0.901 334 Q HN 0.747 nan 8.270 nan 0.000 0.429 335 D N -0.129 120.322 120.400 0.086 0.000 2.078 335 D HA -0.190 4.449 4.640 -0.001 0.000 0.193 335 D C 1.510 177.785 176.300 -0.042 0.000 0.990 335 D CA 1.456 55.463 54.000 0.012 0.000 0.827 335 D CB -0.156 40.639 40.800 -0.009 0.000 0.975 335 D HN 0.229 nan 8.370 nan 0.000 0.451 336 Y N 0.880 121.179 120.300 -0.001 0.000 2.224 336 Y HA -0.004 4.546 4.550 -0.001 0.000 0.289 336 Y C 2.559 178.467 175.900 0.012 0.000 1.146 336 Y CA 1.158 59.261 58.100 0.004 0.000 1.182 336 Y CB -0.838 37.619 38.460 -0.005 0.000 0.983 336 Y HN 0.046 nan 8.280 nan 0.000 0.524 337 A N 0.147 123.059 122.820 0.154 0.000 1.877 337 A HA -0.169 4.150 4.320 -0.001 0.000 0.216 337 A C 2.270 179.889 177.584 0.058 0.000 1.186 337 A CA 1.580 53.673 52.037 0.094 0.000 0.620 337 A CB -1.158 17.888 19.000 0.077 0.000 0.822 337 A HN 0.470 nan 8.150 nan 0.000 0.443 338 L N -0.670 120.577 121.223 0.040 0.000 2.081 338 L HA -0.212 4.127 4.340 -0.001 0.000 0.212 338 L C 2.792 179.669 176.870 0.012 0.000 1.080 338 L CA 1.843 56.695 54.840 0.021 0.000 0.754 338 L CB -0.748 41.319 42.059 0.013 0.000 0.893 338 L HN 0.385 nan 8.230 nan 0.000 0.433 339 T N -1.169 113.382 114.554 -0.007 0.000 2.737 339 T HA -0.155 4.194 4.350 -0.001 0.000 0.265 339 T C 1.439 176.156 174.700 0.029 0.000 1.038 339 T CA 1.335 63.429 62.100 -0.009 0.000 1.144 339 T CB -0.194 68.636 68.868 -0.063 0.000 0.866 339 T HN 0.327 nan 8.240 nan 0.000 0.434 340 D N 1.100 121.526 120.400 0.044 0.000 2.123 340 D HA -0.083 4.556 4.640 -0.001 0.000 0.196 340 D C 2.266 178.601 176.300 0.058 0.000 0.992 340 D CA 1.321 55.355 54.000 0.056 0.000 0.833 340 D CB -0.621 40.219 40.800 0.066 0.000 0.954 340 D HN 0.336 nan 8.370 nan 0.000 0.455 341 T N 1.007 115.593 114.554 0.053 0.000 2.821 341 T HA -0.038 4.311 4.350 -0.001 0.000 0.267 341 T C 2.239 176.983 174.700 0.074 0.000 1.046 341 T CA 0.425 62.558 62.100 0.055 0.000 1.139 341 T CB -0.079 68.814 68.868 0.041 0.000 0.871 341 T HN 0.162 nan 8.240 nan 0.000 0.454 342 I N 0.992 121.603 120.570 0.070 0.000 2.142 342 I HA -0.168 4.001 4.170 -0.001 0.000 0.240 342 I C 2.654 178.892 176.117 0.201 0.000 1.078 342 I CA 1.429 62.794 61.300 0.109 0.000 1.343 342 I CB -0.415 37.626 38.000 0.068 0.000 1.046 342 I HN 0.286 nan 8.210 nan 0.000 0.405 343 E N 1.001 121.279 120.200 0.131 0.000 2.086 343 E HA -0.303 4.047 4.350 -0.001 0.000 0.200 343 E C 2.304 178.963 176.600 0.099 0.000 1.012 343 E CA 1.614 58.076 56.400 0.104 0.000 0.812 343 E CB -0.300 29.437 29.700 0.062 0.000 0.743 343 E HN 0.545 nan 8.360 nan 0.000 0.453 344 A N 0.926 123.802 122.820 0.094 0.000 1.917 344 A HA -0.213 4.107 4.320 -0.001 0.000 0.219 344 A C 2.117 179.766 177.584 0.110 0.000 1.182 344 A CA 1.304 53.391 52.037 0.083 0.000 0.633 344 A CB -0.564 18.479 19.000 0.072 0.000 0.819 344 A HN 0.141 nan 8.150 nan 0.000 0.448 345 L N 0.018 121.349 121.223 0.180 0.000 2.131 345 L HA -0.109 4.231 4.340 -0.001 0.000 0.210 345 L C 2.753 179.754 176.870 0.219 0.000 1.092 345 L CA 2.025 57.032 54.840 0.277 0.000 0.759 345 L CB -0.967 41.331 42.059 0.398 0.000 0.903 345 L HN 0.350 nan 8.230 nan 0.000 0.435 346 S N -0.806 114.960 115.700 0.110 0.000 2.368 346 S HA -0.169 4.300 4.470 -0.001 0.000 0.225 346 S C 2.023 176.548 174.600 -0.126 0.000 1.030 346 S CA 1.130 59.178 58.200 -0.254 0.000 0.999 346 S CB -0.151 62.953 63.200 -0.161 0.000 0.844 346 S HN 0.424 nan 8.310 nan 0.000 0.459 347 R N 0.675 121.167 120.500 -0.012 0.000 2.096 347 R HA 0.067 4.407 4.340 -0.001 0.000 0.235 347 R C 2.340 178.672 176.300 0.053 0.000 1.127 347 R CA 1.302 57.426 56.100 0.040 0.000 0.968 347 R CB -0.341 29.986 30.300 0.045 0.000 0.861 347 R HN 0.406 nan 8.270 nan 0.000 0.440 348 M N 0.192 119.817 119.600 0.042 0.000 2.229 348 M HA -0.126 4.354 4.480 -0.001 0.000 0.264 348 M C 2.109 178.421 176.300 0.019 0.000 1.063 348 M CA 1.122 56.446 55.300 0.040 0.000 1.114 348 M CB -0.205 32.434 32.600 0.064 0.000 1.387 348 M HN 0.138 nan 8.290 nan 0.000 0.420 349 L N -0.433 120.782 121.223 -0.014 0.000 2.044 349 L HA -0.172 4.167 4.340 -0.001 0.000 0.205 349 L C 2.466 179.324 176.870 -0.020 0.000 1.075 349 L CA 2.073 56.882 54.840 -0.052 0.000 0.747 349 L CB -0.817 41.109 42.059 -0.222 0.000 0.903 349 L HN 0.239 nan 8.230 nan 0.000 0.435 350 H N 0.032 119.037 119.070 -0.109 0.000 2.353 350 H HA -0.071 4.484 4.556 -0.001 0.000 0.300 350 H C 2.091 177.391 175.328 -0.047 0.000 1.090 350 H CA 1.915 57.915 56.048 -0.080 0.000 1.327 350 H CB 0.014 29.729 29.762 -0.078 0.000 1.383 350 H HN 0.271 nan 8.280 nan 0.000 0.508 351 R N -0.676 119.760 120.500 -0.107 0.000 2.339 351 R HA 0.054 4.394 4.340 -0.001 0.000 0.199 351 R C 1.144 177.379 176.300 -0.109 0.000 1.018 351 R CA 0.595 56.608 56.100 -0.145 0.000 1.036 351 R CB 0.188 30.462 30.300 -0.043 0.000 0.899 351 R HN 0.624 nan 8.270 nan 0.000 0.473 352 G N 0.065 108.814 108.800 -0.085 0.000 2.179 352 G HA2 -0.325 3.634 3.960 -0.001 0.000 0.260 352 G HA3 -0.325 3.634 3.960 -0.001 0.000 0.260 352 G C 0.921 175.806 174.900 -0.024 0.000 0.977 352 G CA 0.793 45.861 45.100 -0.054 0.000 0.641 352 G HN 0.350 nan 8.290 nan 0.000 0.533 353 T N 0.401 114.947 114.554 -0.013 0.000 2.746 353 T HA 0.176 4.526 4.350 -0.001 0.000 0.267 353 T C 1.371 176.082 174.700 0.017 0.000 1.039 353 T CA 1.523 63.626 62.100 0.005 0.000 1.142 353 T CB -0.132 68.745 68.868 0.014 0.000 0.866 353 T HN 1.178 nan 8.240 nan 0.000 0.444 354 I N -0.974 119.612 120.570 0.027 0.000 2.828 354 I HA 0.619 4.788 4.170 -0.001 0.000 0.302 354 I C -3.058 173.085 176.117 0.045 0.000 1.101 354 I CA -3.132 58.196 61.300 0.045 0.000 1.031 354 I CB 2.505 40.552 38.000 0.079 0.000 1.231 354 I HN -0.238 nan 8.210 nan 0.000 0.427 355 P HA 0.136 nan 4.420 nan 0.000 0.278 355 P C 0.483 177.833 177.300 0.083 0.000 1.266 355 P CA -0.538 62.591 63.100 0.048 0.000 0.807 355 P CB 1.729 33.452 31.700 0.038 0.000 1.094 356 L N 1.632 122.899 121.223 0.072 0.000 1.989 356 L HA -0.196 4.144 4.340 -0.001 0.000 0.211 356 L C 2.012 178.969 176.870 0.144 0.000 1.071 356 L CA 2.530 57.437 54.840 0.111 0.000 0.749 356 L CB -1.644 40.458 42.059 0.072 0.000 0.890 356 L HN 0.460 nan 8.230 nan 0.000 0.431 357 D N -2.498 117.954 120.400 0.087 0.000 2.182 357 D HA -0.213 4.426 4.640 -0.001 0.000 0.201 357 D C 1.724 178.062 176.300 0.064 0.000 0.986 357 D CA 1.887 55.926 54.000 0.065 0.000 0.847 357 D CB -0.814 40.009 40.800 0.038 0.000 0.942 357 D HN 0.388 nan 8.370 nan 0.000 0.467 358 T N 0.019 114.621 114.554 0.081 0.000 2.737 358 T HA -0.080 4.270 4.350 -0.001 0.000 0.265 358 T C 1.468 176.217 174.700 0.082 0.000 1.038 358 T CA 0.972 63.113 62.100 0.068 0.000 1.144 358 T CB -0.613 68.299 68.868 0.073 0.000 0.866 358 T HN 0.181 nan 8.240 nan 0.000 0.434 359 F N 2.259 122.214 119.950 0.009 0.000 2.095 359 F HA -0.165 4.361 4.527 -0.001 0.000 0.298 359 F C 2.201 178.005 175.800 0.007 0.000 1.104 359 F CA 0.923 58.929 58.000 0.010 0.000 1.232 359 F CB -0.739 38.269 39.000 0.013 0.000 0.987 359 F HN -0.082 nan 8.300 nan 0.000 0.475 360 V N 0.991 120.887 119.914 -0.030 0.000 2.287 360 V HA -0.353 3.766 4.120 -0.001 0.000 0.248 360 V C 2.534 178.525 176.094 -0.171 0.000 1.053 360 V CA 2.417 64.642 62.300 -0.124 0.000 1.027 360 V CB -0.961 30.874 31.823 0.020 0.000 0.646 360 V HN 0.363 nan 8.190 nan 0.000 0.447 361 K N -0.432 119.909 120.400 -0.099 0.000 1.985 361 K HA -0.235 4.084 4.320 -0.001 0.000 0.210 361 K C 2.373 178.902 176.600 -0.120 0.000 1.047 361 K CA 1.658 57.894 56.287 -0.085 0.000 0.932 361 K CB -0.152 32.322 32.500 -0.043 0.000 0.716 361 K HN 0.362 nan 8.250 nan 0.000 0.439 362 Q N -0.139 119.580 119.800 -0.135 0.000 2.050 362 Q HA -0.096 4.244 4.340 -0.001 0.000 0.202 362 Q C 2.236 178.108 176.000 -0.213 0.000 0.980 362 Q CA 1.821 57.542 55.803 -0.136 0.000 0.840 362 Q CB -0.941 27.741 28.738 -0.094 0.000 0.898 362 Q HN 0.558 nan 8.270 nan 0.000 0.424 363 G N 1.263 109.812 108.800 -0.419 0.000 2.446 363 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.217 363 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.217 363 G C 1.613 176.352 174.900 -0.269 0.000 1.168 363 G CA 0.527 45.333 45.100 -0.491 0.000 0.771 363 G HN 0.172 nan 8.290 nan 0.000 0.551 364 R N 0.279 120.642 120.500 -0.229 0.000 2.080 364 R HA -0.112 4.227 4.340 -0.001 0.000 0.236 364 R C 2.489 178.734 176.300 -0.093 0.000 1.137 364 R CA 1.699 57.719 56.100 -0.133 0.000 0.943 364 R CB -0.530 29.705 30.300 -0.108 0.000 0.846 364 R HN 0.422 nan 8.270 nan 0.000 0.431 365 E N 1.004 121.150 120.200 -0.089 0.000 2.038 365 E HA -0.150 4.199 4.350 -0.001 0.000 0.195 365 E C 2.117 178.694 176.600 -0.038 0.000 1.000 365 E CA 1.420 57.787 56.400 -0.054 0.000 0.803 365 E CB -0.457 29.213 29.700 -0.049 0.000 0.750 365 E HN 0.283 nan 8.360 nan 0.000 0.448 366 L N -0.173 121.019 121.223 -0.052 0.000 2.083 366 L HA -0.157 4.182 4.340 -0.001 0.000 0.209 366 L C 2.538 179.401 176.870 -0.012 0.000 1.083 366 L CA 1.192 56.015 54.840 -0.028 0.000 0.752 366 L CB -0.622 41.414 42.059 -0.039 0.000 0.899 366 L HN 0.219 nan 8.230 nan 0.000 0.433 367 A N -0.063 122.739 122.820 -0.030 0.000 1.898 367 A HA -0.221 4.099 4.320 -0.001 0.000 0.216 367 A C 2.464 180.069 177.584 0.035 0.000 1.181 367 A CA 1.544 53.579 52.037 -0.004 0.000 0.620 367 A CB -0.540 18.442 19.000 -0.029 0.000 0.819 367 A HN 0.326 nan 8.150 nan 0.000 0.442 368 R N -0.410 120.098 120.500 0.014 0.000 2.073 368 R HA -0.181 4.158 4.340 -0.001 0.000 0.234 368 R C 2.329 178.687 176.300 0.098 0.000 1.134 368 R CA 1.869 57.992 56.100 0.037 0.000 0.952 368 R CB -0.336 29.961 30.300 -0.005 0.000 0.850 368 R HN 0.688 nan 8.270 nan 0.000 0.433 369 Q N -0.029 119.810 119.800 0.064 0.000 2.135 369 Q HA -0.251 4.089 4.340 -0.001 0.000 0.204 369 Q C 2.177 178.235 176.000 0.096 0.000 0.981 369 Q CA 1.842 57.690 55.803 0.075 0.000 0.856 369 Q CB -0.063 28.703 28.738 0.047 0.000 0.902 369 Q HN 0.480 nan 8.270 nan 0.000 0.425 370 Q N 0.004 119.855 119.800 0.085 0.000 2.084 370 Q HA -0.210 4.129 4.340 -0.001 0.000 0.202 370 Q C 1.858 177.926 176.000 0.114 0.000 0.978 370 Q CA 1.392 57.240 55.803 0.076 0.000 0.844 370 Q CB -0.160 28.607 28.738 0.048 0.000 0.898 370 Q HN 0.387 nan 8.270 nan 0.000 0.426 371 F N 0.357 120.323 119.950 0.026 0.000 2.126 371 F HA -0.263 4.264 4.527 -0.000 0.000 0.299 371 F C 1.669 177.535 175.800 0.109 0.000 1.096 371 F CA 0.986 59.015 58.000 0.048 0.000 1.255 371 F CB -0.161 38.844 39.000 0.008 0.000 0.997 371 F HN 0.142 nan 8.300 nan 0.000 0.479 372 L N -0.038 121.300 121.223 0.192 0.000 2.042 372 L HA -0.188 4.151 4.340 -0.001 0.000 0.210 372 L C 2.428 179.375 176.870 0.129 0.000 1.076 372 L CA 1.309 56.237 54.840 0.147 0.000 0.749 372 L CB -1.151 41.015 42.059 0.177 0.000 0.893 372 L HN 0.080 nan 8.230 nan 0.000 0.432 373 V N -0.614 119.360 119.914 0.101 0.000 2.261 373 V HA -0.302 3.817 4.120 -0.001 0.000 0.246 373 V C 2.634 178.756 176.094 0.047 0.000 1.047 373 V CA 1.770 64.127 62.300 0.095 0.000 1.015 373 V CB -0.548 31.308 31.823 0.056 0.000 0.642 373 V HN 0.419 nan 8.190 nan 0.000 0.446 374 R N -1.443 119.043 120.500 -0.024 0.000 2.083 374 R HA -0.245 4.094 4.340 -0.001 0.000 0.237 374 R C 2.128 178.379 176.300 -0.082 0.000 1.137 374 R CA 2.172 58.231 56.100 -0.068 0.000 0.951 374 R CB -0.532 29.710 30.300 -0.096 0.000 0.851 374 R HN 0.642 nan 8.270 nan 0.000 0.434 375 W N 1.239 122.305 121.300 -0.390 0.000 2.338 375 W HA -0.211 4.449 4.660 -0.000 0.000 0.304 375 W C 2.112 178.569 176.519 -0.103 0.000 1.212 375 W CA 1.842 58.974 57.345 -0.355 0.000 1.264 375 W CB -0.504 28.619 29.460 -0.562 0.000 1.142 375 W HN 0.224 nan 8.180 nan 0.000 0.512 376 H N -0.675 118.358 119.070 -0.063 0.000 2.319 376 H HA -0.218 4.338 4.556 -0.001 0.000 0.299 376 H C 2.248 177.452 175.328 -0.207 0.000 1.092 376 H CA 2.274 58.238 56.048 -0.141 0.000 1.302 376 H CB -0.255 29.506 29.762 -0.000 0.000 1.373 376 H HN 0.122 nan 8.280 nan 0.000 0.497 377 I N 0.731 121.271 120.570 -0.051 0.000 2.208 377 I HA -0.296 3.873 4.170 -0.001 0.000 0.245 377 I C 2.418 178.453 176.117 -0.138 0.000 1.097 377 I CA 0.944 62.174 61.300 -0.118 0.000 1.363 377 I CB -0.256 37.689 38.000 -0.092 0.000 1.051 377 I HN 0.435 nan 8.210 nan 0.000 0.413 378 Q N 0.554 120.239 119.800 -0.192 0.000 2.124 378 Q HA -0.156 4.183 4.340 -0.001 0.000 0.202 378 Q C 2.316 178.152 176.000 -0.274 0.000 0.977 378 Q CA 1.367 57.036 55.803 -0.223 0.000 0.850 378 Q CB -0.360 28.221 28.738 -0.261 0.000 0.901 378 Q HN 0.514 nan 8.270 nan 0.000 0.429 379 R N 0.078 120.335 120.500 -0.404 0.000 2.075 379 R HA -0.024 4.315 4.340 -0.001 0.000 0.232 379 R C 2.434 178.623 176.300 -0.185 0.000 1.126 379 R CA 0.863 56.734 56.100 -0.381 0.000 0.963 379 R CB -0.514 29.464 30.300 -0.537 0.000 0.858 379 R HN 0.295 nan 8.270 nan 0.000 0.435 380 I N 0.846 121.347 120.570 -0.114 0.000 2.142 380 I HA -0.233 3.937 4.170 -0.001 0.000 0.240 380 I C 2.073 178.148 176.117 -0.070 0.000 1.078 380 I CA 1.837 63.098 61.300 -0.065 0.000 1.343 380 I CB -0.491 37.475 38.000 -0.057 0.000 1.046 380 I HN 0.247 nan 8.210 nan 0.000 0.405 381 T N -1.764 112.741 114.554 -0.082 0.000 3.380 381 T HA 0.093 4.443 4.350 -0.001 0.000 0.250 381 T C 0.604 175.264 174.700 -0.067 0.000 1.082 381 T CA -0.093 61.968 62.100 -0.066 0.000 0.968 381 T CB -0.646 68.184 68.868 -0.063 0.000 1.027 381 T HN 0.306 nan 8.240 nan 0.000 0.575 382 S N 1.614 117.266 115.700 -0.080 0.000 2.687 382 S HA 0.467 4.937 4.470 -0.001 0.000 0.283 382 S C -2.398 172.171 174.600 -0.050 0.000 1.170 382 S CA -1.541 56.616 58.200 -0.071 0.000 1.008 382 S CB 1.163 64.306 63.200 -0.096 0.000 1.026 382 S HN 0.161 nan 8.310 nan 0.000 0.541 383 P HA 0.130 nan 4.420 nan 0.000 0.237 383 P C -0.097 177.187 177.300 -0.027 0.000 1.701 383 P CA -0.069 63.015 63.100 -0.027 0.000 0.955 383 P CB -0.981 30.708 31.700 -0.019 0.000 1.937 384 L N -0.388 120.815 121.223 -0.035 0.000 4.094 384 L HA -0.301 4.038 4.340 -0.001 0.000 0.486 384 L C 0.370 177.225 176.870 -0.025 0.000 1.030 384 L CA 0.684 55.504 54.840 -0.034 0.000 0.647 384 L CB -2.203 39.841 42.059 -0.025 0.000 1.179 384 L HN 0.405 nan 8.230 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