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_D 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 0.000 176.255 176.300 -0.075 0.000 1.140 321 M CA 0.000 55.238 55.300 -0.103 0.000 0.988 321 M CB 0.000 32.500 32.600 -0.166 0.000 1.302 322 T N 0.467 114.987 114.554 -0.056 0.000 2.906 322 T HA 0.029 4.379 4.350 -0.000 0.000 0.320 322 T C 0.681 175.360 174.700 -0.034 0.000 1.088 322 T CA 0.986 63.065 62.100 -0.035 0.000 1.120 322 T CB 0.155 69.010 68.868 -0.022 0.000 1.000 322 T HN 0.682 nan 8.240 nan 0.000 0.550 323 D N 3.387 123.774 120.400 -0.022 0.000 2.116 323 D HA -0.113 4.527 4.640 -0.000 0.000 0.193 323 D C 2.139 178.434 176.300 -0.009 0.000 0.998 323 D CA 1.837 55.828 54.000 -0.015 0.000 0.836 323 D CB -0.827 39.969 40.800 -0.007 0.000 0.951 323 D HN 0.808 nan 8.370 nan 0.000 0.449 324 G N 1.291 110.089 108.800 -0.004 0.000 2.480 324 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.216 324 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.216 324 G C 1.868 176.778 174.900 0.016 0.000 1.200 324 G CA 0.451 45.551 45.100 0.001 0.000 0.782 324 G HN 0.238 nan 8.290 nan 0.000 0.554 325 L N 0.302 121.540 121.223 0.025 0.000 2.051 325 L HA -0.211 4.129 4.340 -0.000 0.000 0.214 325 L C 2.747 179.684 176.870 0.111 0.000 1.076 325 L CA 1.589 56.480 54.840 0.085 0.000 0.758 325 L CB -0.403 41.677 42.059 0.035 0.000 0.890 325 L HN 0.289 nan 8.230 nan 0.000 0.433 326 N N -0.467 118.233 118.700 0.000 0.000 2.069 326 N HA -0.276 4.464 4.740 -0.000 0.000 0.191 326 N C 1.848 177.389 175.510 0.053 0.000 1.031 326 N CA 1.615 54.657 53.050 -0.013 0.000 0.852 326 N CB -0.087 38.375 38.487 -0.041 0.000 1.018 326 N HN 0.292 nan 8.380 nan 0.000 0.423 327 Q N -0.383 119.430 119.800 0.022 0.000 2.030 327 Q HA -0.190 4.150 4.340 -0.000 0.000 0.204 327 Q C 2.027 178.019 176.000 -0.013 0.000 0.986 327 Q CA 1.493 57.290 55.803 -0.009 0.000 0.843 327 Q CB -0.312 28.401 28.738 -0.042 0.000 0.904 327 Q HN 0.401 nan 8.270 nan 0.000 0.420 328 L N 0.128 121.357 121.223 0.009 0.000 1.990 328 L HA -0.235 4.105 4.340 -0.000 0.000 0.213 328 L C 2.078 178.958 176.870 0.016 0.000 1.072 328 L CA 1.965 56.800 54.840 -0.009 0.000 0.755 328 L CB -1.002 41.071 42.059 0.022 0.000 0.889 328 L HN 0.333 nan 8.230 nan 0.000 0.432 329 Y N 0.371 120.638 120.300 -0.055 0.000 2.151 329 Y HA -0.294 4.256 4.550 -0.000 0.000 0.284 329 Y C 2.657 178.534 175.900 -0.038 0.000 1.166 329 Y CA 2.093 60.165 58.100 -0.047 0.000 1.163 329 Y CB -0.617 37.818 38.460 -0.042 0.000 0.974 329 Y HN 0.398 nan 8.280 nan 0.000 0.511 330 N N -0.051 118.721 118.700 0.119 0.000 2.080 330 N HA -0.160 4.580 4.740 -0.000 0.000 0.189 330 N C 2.031 177.557 175.510 0.026 0.000 1.036 330 N CA 1.384 54.470 53.050 0.061 0.000 0.846 330 N CB -0.716 37.797 38.487 0.042 0.000 1.015 330 N HN 0.311 nan 8.380 nan 0.000 0.423 331 L N 1.095 122.311 121.223 -0.011 0.000 1.997 331 L HA -0.217 4.122 4.340 -0.000 0.000 0.216 331 L C 2.453 179.331 176.870 0.013 0.000 1.074 331 L CA 1.175 55.998 54.840 -0.029 0.000 0.763 331 L CB -0.760 41.230 42.059 -0.116 0.000 0.890 331 L HN -0.022 nan 8.230 nan 0.000 0.434 332 V N -0.004 119.910 119.914 -0.001 0.000 2.282 332 V HA -0.361 3.759 4.120 -0.000 0.000 0.249 332 V C 2.746 178.921 176.094 0.134 0.000 1.057 332 V CA 2.009 64.338 62.300 0.049 0.000 1.032 332 V CB -1.021 30.752 31.823 -0.083 0.000 0.645 332 V HN 0.542 nan 8.190 nan 0.000 0.447 333 A N -0.788 122.064 122.820 0.053 0.000 1.933 333 A HA -0.292 4.028 4.320 -0.000 0.000 0.218 333 A C 2.173 179.825 177.584 0.114 0.000 1.175 333 A CA 2.003 54.084 52.037 0.073 0.000 0.628 333 A CB -0.468 18.558 19.000 0.044 0.000 0.814 333 A HN 0.676 nan 8.150 nan 0.000 0.444 334 Q N -0.795 119.056 119.800 0.085 0.000 2.079 334 Q HA -0.195 4.145 4.340 -0.000 0.000 0.200 334 Q C 1.845 177.891 176.000 0.076 0.000 0.974 334 Q CA 1.326 57.172 55.803 0.072 0.000 0.840 334 Q CB -0.279 28.491 28.738 0.054 0.000 0.898 334 Q HN 0.728 nan 8.270 nan 0.000 0.430 335 D N 0.182 120.634 120.400 0.088 0.000 2.103 335 D HA -0.206 4.433 4.640 -0.000 0.000 0.190 335 D C 1.521 177.804 176.300 -0.029 0.000 0.997 335 D CA 1.477 55.493 54.000 0.028 0.000 0.833 335 D CB -0.181 40.641 40.800 0.038 0.000 0.961 335 D HN 0.228 nan 8.370 nan 0.000 0.447 336 Y N 0.533 120.830 120.300 -0.006 0.000 2.274 336 Y HA 0.019 4.568 4.550 -0.000 0.000 0.290 336 Y C 2.454 178.358 175.900 0.008 0.000 1.145 336 Y CA 1.075 59.174 58.100 -0.001 0.000 1.203 336 Y CB -0.740 37.714 38.460 -0.010 0.000 0.984 336 Y HN 0.061 nan 8.280 nan 0.000 0.533 337 A N 0.143 123.049 122.820 0.144 0.000 1.877 337 A HA -0.160 4.160 4.320 -0.000 0.000 0.216 337 A C 2.262 179.877 177.584 0.052 0.000 1.186 337 A CA 1.569 53.659 52.037 0.088 0.000 0.620 337 A CB -1.130 17.914 19.000 0.074 0.000 0.822 337 A HN 0.446 nan 8.150 nan 0.000 0.443 338 L N -0.744 120.500 121.223 0.035 0.000 2.013 338 L HA -0.229 4.111 4.340 -0.000 0.000 0.212 338 L C 2.829 179.703 176.870 0.007 0.000 1.073 338 L CA 1.984 56.835 54.840 0.017 0.000 0.753 338 L CB -0.989 41.076 42.059 0.009 0.000 0.890 338 L HN 0.355 nan 8.230 nan 0.000 0.432 339 T N -1.109 113.435 114.554 -0.017 0.000 2.746 339 T HA -0.180 4.170 4.350 -0.000 0.000 0.267 339 T C 1.461 176.171 174.700 0.017 0.000 1.039 339 T CA 1.464 63.552 62.100 -0.021 0.000 1.142 339 T CB -0.245 68.573 68.868 -0.083 0.000 0.866 339 T HN 0.316 nan 8.240 nan 0.000 0.444 340 D N 0.773 121.193 120.400 0.033 0.000 2.117 340 D HA -0.063 4.576 4.640 -0.000 0.000 0.197 340 D C 2.319 178.649 176.300 0.051 0.000 0.987 340 D CA 1.217 55.246 54.000 0.049 0.000 0.829 340 D CB -0.504 40.333 40.800 0.061 0.000 0.961 340 D HN 0.334 nan 8.370 nan 0.000 0.460 341 T N 0.795 115.377 114.554 0.047 0.000 2.777 341 T HA -0.014 4.336 4.350 -0.000 0.000 0.266 341 T C 2.223 176.964 174.700 0.069 0.000 1.040 341 T CA 0.399 62.530 62.100 0.051 0.000 1.141 341 T CB -0.060 68.831 68.868 0.039 0.000 0.868 341 T HN 0.152 nan 8.240 nan 0.000 0.444 342 I N 0.983 121.590 120.570 0.062 0.000 2.179 342 I HA -0.130 4.039 4.170 -0.000 0.000 0.242 342 I C 2.764 178.986 176.117 0.176 0.000 1.088 342 I CA 1.122 62.479 61.300 0.095 0.000 1.357 342 I CB -0.329 37.702 38.000 0.052 0.000 1.051 342 I HN 0.129 nan 8.210 nan 0.000 0.409 343 E N 0.908 121.176 120.200 0.112 0.000 2.209 343 E HA -0.196 4.154 4.350 -0.000 0.000 0.196 343 E C 2.218 178.871 176.600 0.088 0.000 0.993 343 E CA 1.344 57.800 56.400 0.094 0.000 0.819 343 E CB -0.121 29.611 29.700 0.053 0.000 0.745 343 E HN 0.514 nan 8.360 nan 0.000 0.477 344 A N 0.841 123.716 122.820 0.092 0.000 1.872 344 A HA -0.090 4.230 4.320 -0.000 0.000 0.214 344 A C 2.349 179.997 177.584 0.108 0.000 1.187 344 A CA 0.820 52.905 52.037 0.080 0.000 0.614 344 A CB -0.662 18.379 19.000 0.069 0.000 0.826 344 A HN 0.198 nan 8.150 nan 0.000 0.442 345 L N 0.785 122.112 121.223 0.173 0.000 2.131 345 L HA -0.191 4.148 4.340 -0.000 0.000 0.210 345 L C 2.946 179.952 176.870 0.227 0.000 1.092 345 L CA 1.528 56.522 54.840 0.256 0.000 0.759 345 L CB -0.503 41.768 42.059 0.355 0.000 0.903 345 L HN 0.633 nan 8.230 nan 0.000 0.435 346 S N -0.170 115.626 115.700 0.160 0.000 2.406 346 S HA -0.135 4.335 4.470 -0.000 0.000 0.228 346 S C 2.047 176.563 174.600 -0.139 0.000 1.020 346 S CA 0.443 58.496 58.200 -0.246 0.000 0.965 346 S CB -0.245 62.868 63.200 -0.144 0.000 0.798 346 S HN 0.394 nan 8.310 nan 0.000 0.488 347 R N 0.641 121.130 120.500 -0.018 0.000 2.075 347 R HA 0.170 4.510 4.340 -0.000 0.000 0.232 347 R C 2.432 178.762 176.300 0.051 0.000 1.126 347 R CA 1.578 57.691 56.100 0.022 0.000 0.963 347 R CB -0.510 29.809 30.300 0.032 0.000 0.858 347 R HN 0.440 nan 8.270 nan 0.000 0.435 348 M N 0.474 120.097 119.600 0.037 0.000 2.358 348 M HA -0.118 4.362 4.480 -0.000 0.000 0.264 348 M C 2.018 178.325 176.300 0.011 0.000 1.064 348 M CA 1.002 56.324 55.300 0.037 0.000 1.093 348 M CB -0.103 32.532 32.600 0.059 0.000 1.401 348 M HN 0.127 nan 8.290 nan 0.000 0.440 349 L N -0.822 120.378 121.223 -0.039 0.000 2.131 349 L HA -0.112 4.228 4.340 -0.000 0.000 0.206 349 L C 2.370 179.216 176.870 -0.040 0.000 1.087 349 L CA 1.908 56.695 54.840 -0.089 0.000 0.767 349 L CB -0.696 41.179 42.059 -0.305 0.000 0.917 349 L HN 0.217 nan 8.230 nan 0.000 0.441 350 H N 0.036 119.035 119.070 -0.118 0.000 2.421 350 H HA -0.041 4.515 4.556 -0.000 0.000 0.298 350 H C 1.917 177.214 175.328 -0.052 0.000 1.087 350 H CA 1.777 57.775 56.048 -0.084 0.000 1.330 350 H CB 0.131 29.848 29.762 -0.075 0.000 1.388 350 H HN 0.283 nan 8.280 nan 0.000 0.526 351 R N -0.951 119.508 120.500 -0.070 0.000 2.310 351 R HA 0.138 4.478 4.340 -0.000 0.000 0.202 351 R C 1.241 177.490 176.300 -0.086 0.000 0.933 351 R CA 0.578 56.613 56.100 -0.108 0.000 1.054 351 R CB 0.464 30.747 30.300 -0.028 0.000 0.985 351 R HN 0.537 nan 8.270 nan 0.000 0.489 352 G N 0.593 109.352 108.800 -0.069 0.000 2.179 352 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.260 352 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.260 352 G C 0.967 175.855 174.900 -0.019 0.000 0.977 352 G CA 0.828 45.900 45.100 -0.046 0.000 0.641 352 G HN 0.319 nan 8.290 nan 0.000 0.533 353 T N 0.539 115.087 114.554 -0.010 0.000 2.918 353 T HA 0.170 4.520 4.350 -0.000 0.000 0.271 353 T C 1.210 175.922 174.700 0.019 0.000 1.104 353 T CA 1.563 63.667 62.100 0.007 0.000 1.114 353 T CB -0.285 68.592 68.868 0.015 0.000 0.855 353 T HN 1.321 nan 8.240 nan 0.000 0.518 354 I N -2.923 117.662 120.570 0.024 0.000 3.006 354 I HA 0.609 4.779 4.170 -0.000 0.000 0.306 354 I C -3.381 172.761 176.117 0.043 0.000 1.250 354 I CA -3.299 58.027 61.300 0.044 0.000 0.996 354 I CB 2.096 40.144 38.000 0.078 0.000 1.261 354 I HN -0.371 nan 8.210 nan 0.000 0.442 355 P HA 0.236 nan 4.420 nan 0.000 0.278 355 P C 0.444 177.797 177.300 0.089 0.000 1.238 355 P CA -0.579 62.552 63.100 0.052 0.000 0.794 355 P CB 1.082 32.808 31.700 0.044 0.000 0.955 356 L N 2.544 123.811 121.223 0.073 0.000 2.081 356 L HA -0.203 4.137 4.340 -0.000 0.000 0.212 356 L C 1.694 178.656 176.870 0.152 0.000 1.080 356 L CA 2.016 56.925 54.840 0.115 0.000 0.754 356 L CB -1.189 40.911 42.059 0.068 0.000 0.893 356 L HN 0.420 nan 8.230 nan 0.000 0.433 357 D N -1.287 119.169 120.400 0.092 0.000 2.123 357 D HA -0.204 4.436 4.640 -0.000 0.000 0.196 357 D C 1.686 178.027 176.300 0.069 0.000 0.992 357 D CA 1.998 56.039 54.000 0.069 0.000 0.833 357 D CB 0.200 41.025 40.800 0.043 0.000 0.954 357 D HN 0.495 nan 8.370 nan 0.000 0.455 358 T N 0.124 114.728 114.554 0.083 0.000 2.701 358 T HA -0.126 4.223 4.350 -0.000 0.000 0.263 358 T C 1.719 176.463 174.700 0.074 0.000 1.040 358 T CA 0.921 63.061 62.100 0.067 0.000 1.147 358 T CB -0.775 68.136 68.868 0.073 0.000 0.865 358 T HN 0.186 nan 8.240 nan 0.000 0.426 359 F N 2.399 122.354 119.950 0.009 0.000 2.115 359 F HA -0.212 4.315 4.527 -0.000 0.000 0.300 359 F C 2.156 177.960 175.800 0.008 0.000 1.092 359 F CA 0.979 58.985 58.000 0.010 0.000 1.245 359 F CB -0.729 38.279 39.000 0.013 0.000 0.995 359 F HN -0.074 nan 8.300 nan 0.000 0.481 360 V N 0.659 120.552 119.914 -0.035 0.000 2.295 360 V HA -0.328 3.792 4.120 -0.000 0.000 0.246 360 V C 2.506 178.497 176.094 -0.173 0.000 1.049 360 V CA 2.370 64.593 62.300 -0.127 0.000 1.024 360 V CB -0.846 30.990 31.823 0.021 0.000 0.648 360 V HN 0.357 nan 8.190 nan 0.000 0.447 361 K N -0.556 119.786 120.400 -0.096 0.000 2.097 361 K HA -0.223 4.097 4.320 -0.000 0.000 0.206 361 K C 2.252 178.783 176.600 -0.116 0.000 1.049 361 K CA 1.432 57.669 56.287 -0.083 0.000 0.933 361 K CB -0.032 32.443 32.500 -0.040 0.000 0.717 361 K HN 0.383 nan 8.250 nan 0.000 0.442 362 Q N -0.599 119.111 119.800 -0.151 0.000 2.137 362 Q HA -0.001 4.339 4.340 -0.000 0.000 0.198 362 Q C 2.156 178.015 176.000 -0.235 0.000 0.960 362 Q CA 1.404 57.116 55.803 -0.152 0.000 0.847 362 Q CB -0.295 28.382 28.738 -0.103 0.000 0.915 362 Q HN 0.486 nan 8.270 nan 0.000 0.448 363 G N 1.406 109.934 108.800 -0.453 0.000 2.433 363 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.216 363 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.216 363 G C 1.591 176.340 174.900 -0.253 0.000 1.186 363 G CA 0.278 45.081 45.100 -0.495 0.000 0.779 363 G HN 0.165 nan 8.290 nan 0.000 0.543 364 R N 0.326 120.696 120.500 -0.217 0.000 2.096 364 R HA -0.124 4.216 4.340 -0.000 0.000 0.240 364 R C 2.443 178.690 176.300 -0.088 0.000 1.139 364 R CA 1.678 57.703 56.100 -0.124 0.000 0.952 364 R CB -0.528 29.710 30.300 -0.102 0.000 0.854 364 R HN 0.404 nan 8.270 nan 0.000 0.436 365 E N 0.966 121.113 120.200 -0.088 0.000 2.023 365 E HA -0.137 4.213 4.350 -0.000 0.000 0.196 365 E C 2.155 178.732 176.600 -0.037 0.000 1.003 365 E CA 1.375 57.742 56.400 -0.054 0.000 0.809 365 E CB -0.473 29.197 29.700 -0.050 0.000 0.755 365 E HN 0.249 nan 8.360 nan 0.000 0.449 366 L N -0.001 121.193 121.223 -0.049 0.000 2.013 366 L HA -0.235 4.105 4.340 -0.000 0.000 0.212 366 L C 2.575 179.439 176.870 -0.010 0.000 1.073 366 L CA 1.455 56.279 54.840 -0.026 0.000 0.753 366 L CB -0.745 41.291 42.059 -0.037 0.000 0.890 366 L HN 0.220 nan 8.230 nan 0.000 0.432 367 A N -0.253 122.551 122.820 -0.027 0.000 1.908 367 A HA -0.247 4.073 4.320 -0.000 0.000 0.218 367 A C 2.473 180.080 177.584 0.040 0.000 1.181 367 A CA 1.730 53.768 52.037 0.001 0.000 0.627 367 A CB -0.626 18.360 19.000 -0.022 0.000 0.818 367 A HN 0.325 nan 8.150 nan 0.000 0.445 368 R N -0.395 120.115 120.500 0.017 0.000 2.083 368 R HA -0.209 4.131 4.340 -0.000 0.000 0.237 368 R C 2.399 178.753 176.300 0.090 0.000 1.137 368 R CA 2.072 58.193 56.100 0.035 0.000 0.951 368 R CB -0.360 29.938 30.300 -0.003 0.000 0.851 368 R HN 0.741 nan 8.270 nan 0.000 0.434 369 Q N -0.108 119.730 119.800 0.063 0.000 2.084 369 Q HA -0.251 4.089 4.340 -0.000 0.000 0.202 369 Q C 2.195 178.252 176.000 0.096 0.000 0.978 369 Q CA 1.775 57.623 55.803 0.075 0.000 0.844 369 Q CB -0.151 28.616 28.738 0.048 0.000 0.898 369 Q HN 0.467 nan 8.270 nan 0.000 0.426 370 Q N 0.184 120.033 119.800 0.081 0.000 2.112 370 Q HA -0.229 4.111 4.340 -0.000 0.000 0.206 370 Q C 1.825 177.880 176.000 0.091 0.000 0.987 370 Q CA 1.550 57.393 55.803 0.067 0.000 0.858 370 Q CB -0.183 28.580 28.738 0.042 0.000 0.905 370 Q HN 0.371 nan 8.270 nan 0.000 0.420 371 F N 0.022 119.991 119.950 0.032 0.000 2.134 371 F HA -0.228 4.299 4.527 -0.000 0.000 0.299 371 F C 1.556 177.428 175.800 0.119 0.000 1.097 371 F CA 0.864 58.898 58.000 0.056 0.000 1.264 371 F CB -0.042 38.967 39.000 0.016 0.000 1.001 371 F HN 0.135 nan 8.300 nan 0.000 0.479 372 L N -0.217 121.126 121.223 0.200 0.000 2.056 372 L HA -0.156 4.184 4.340 -0.000 0.000 0.207 372 L C 2.546 179.516 176.870 0.167 0.000 1.078 372 L CA 1.224 56.172 54.840 0.180 0.000 0.749 372 L CB -1.646 40.514 42.059 0.169 0.000 0.901 372 L HN 0.066 nan 8.230 nan 0.000 0.433 373 V N -0.276 119.710 119.914 0.121 0.000 2.295 373 V HA -0.268 3.852 4.120 -0.000 0.000 0.246 373 V C 2.686 178.815 176.094 0.058 0.000 1.049 373 V CA 1.510 63.881 62.300 0.119 0.000 1.024 373 V CB -0.575 31.291 31.823 0.071 0.000 0.648 373 V HN 0.413 nan 8.190 nan 0.000 0.447 374 R N -1.553 118.929 120.500 -0.029 0.000 2.096 374 R HA -0.213 4.127 4.340 -0.000 0.000 0.235 374 R C 2.132 178.366 176.300 -0.111 0.000 1.127 374 R CA 1.978 58.023 56.100 -0.092 0.000 0.968 374 R CB -0.419 29.791 30.300 -0.149 0.000 0.861 374 R HN 0.644 nan 8.270 nan 0.000 0.440 375 W N 0.980 122.063 121.300 -0.361 0.000 2.388 375 W HA -0.157 4.504 4.660 0.000 0.000 0.294 375 W C 2.082 178.560 176.519 -0.068 0.000 1.212 375 W CA 1.607 58.767 57.345 -0.308 0.000 1.271 375 W CB -0.310 28.899 29.460 -0.418 0.000 1.126 375 W HN 0.191 nan 8.180 nan 0.000 0.535 376 H N -0.524 118.544 119.070 -0.002 0.000 2.293 376 H HA -0.205 4.351 4.556 -0.000 0.000 0.300 376 H C 2.259 177.478 175.328 -0.181 0.000 1.082 376 H CA 2.325 58.330 56.048 -0.072 0.000 1.308 376 H CB -0.279 29.509 29.762 0.044 0.000 1.375 376 H HN 0.051 nan 8.280 nan 0.000 0.495 377 I N 0.835 121.381 120.570 -0.040 0.000 2.248 377 I HA -0.323 3.847 4.170 -0.000 0.000 0.248 377 I C 2.390 178.414 176.117 -0.154 0.000 1.107 377 I CA 1.064 62.292 61.300 -0.120 0.000 1.373 377 I CB -0.290 37.654 38.000 -0.093 0.000 1.055 377 I HN 0.481 nan 8.210 nan 0.000 0.418 378 Q N 0.213 119.878 119.800 -0.225 0.000 2.083 378 Q HA -0.196 4.143 4.340 -0.000 0.000 0.198 378 Q C 2.277 178.066 176.000 -0.351 0.000 0.969 378 Q CA 1.204 56.838 55.803 -0.282 0.000 0.838 378 Q CB -0.422 28.111 28.738 -0.342 0.000 0.900 378 Q HN 0.321 nan 8.270 nan 0.000 0.436 379 R N 0.996 121.184 120.500 -0.521 0.000 2.152 379 R HA -0.020 4.320 4.340 -0.000 0.000 0.232 379 R C 1.960 178.127 176.300 -0.221 0.000 1.117 379 R CA 1.002 56.809 56.100 -0.490 0.000 0.981 379 R CB -0.513 29.377 30.300 -0.684 0.000 0.870 379 R HN 0.261 nan 8.270 nan 0.000 0.451 380 I N -0.343 120.140 120.570 -0.146 0.000 2.162 380 I HA -0.206 3.963 4.170 -0.000 0.000 0.238 380 I C 1.893 177.958 176.117 -0.086 0.000 1.076 380 I CA 1.800 63.050 61.300 -0.084 0.000 1.353 380 I CB -0.498 37.456 38.000 -0.077 0.000 1.063 380 I HN 0.335 nan 8.210 nan 0.000 0.408 381 T N -2.005 112.491 114.554 -0.097 0.000 3.072 381 T HA -0.022 4.328 4.350 -0.000 0.000 0.266 381 T C 1.125 175.779 174.700 -0.078 0.000 1.127 381 T CA 0.092 62.145 62.100 -0.078 0.000 1.107 381 T CB -0.365 68.457 68.868 -0.076 0.000 0.910 381 T HN 0.164 nan 8.240 nan 0.000 0.513 382 S N 3.420 119.058 115.700 -0.103 0.000 2.568 382 S HA 0.236 4.706 4.470 -0.000 0.000 0.282 382 S C -1.937 172.626 174.600 -0.063 0.000 1.338 382 S CA -1.366 56.779 58.200 -0.091 0.000 1.045 382 S CB 0.158 63.284 63.200 -0.123 0.000 0.873 382 S HN 0.332 nan 8.310 nan 0.000 0.516 383 P HA -0.062 nan 4.420 nan 0.000 0.269 383 P C 1.421 178.702 177.300 -0.031 0.000 1.211 383 P CA -0.224 62.857 63.100 -0.032 0.000 0.781 383 P CB 0.325 32.011 31.700 -0.023 0.000 0.877 384 L N 0.070 121.280 121.223 -0.023 0.000 2.149 384 L HA -0.276 4.064 4.340 -0.000 0.000 0.223 384 L C 0.747 177.606 176.870 -0.018 0.000 1.089 384 L CA 2.107 56.936 54.840 -0.018 0.000 0.800 384 L CB -0.242 41.810 42.059 -0.012 0.000 0.897 384 L HN 0.475 nan 8.230 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