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 1rwn_1_B DATA FIRST_RESID 317 DATA SEQUENCE AIKKAHIEKD FIAFCSSTPD NVSWRHPTMG SVFIGRLIEH MQEYACSCDV DATA SEQUENCE EEIFRKVRFS FEQPDGRAQM PTTERVTLTR CFYLFPGH 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 317 A HA 0.000 nan 4.320 nan 0.000 0.244 317 A C 0.000 177.581 177.584 -0.005 0.000 1.274 317 A CA 0.000 52.034 52.037 -0.004 0.000 0.836 317 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 318 I N -0.877 119.689 120.570 -0.007 0.000 2.525 318 I HA 0.815 4.985 4.170 -0.001 0.000 0.301 318 I C -0.250 175.860 176.117 -0.012 0.000 0.992 318 I CA -0.730 60.565 61.300 -0.008 0.000 1.162 318 I CB 1.963 39.959 38.000 -0.008 0.000 1.332 318 I HN 0.504 nan 8.210 nan 0.000 0.458 319 K N 3.569 123.960 120.400 -0.014 0.000 2.435 319 K HA 0.515 4.835 4.320 -0.001 0.000 0.251 319 K C -1.140 175.443 176.600 -0.028 0.000 0.954 319 K CA -1.048 55.227 56.287 -0.020 0.000 0.820 319 K CB 2.777 35.267 32.500 -0.018 0.000 1.292 319 K HN 0.571 nan 8.250 nan 0.000 0.436 320 K N 0.955 121.329 120.400 -0.043 0.000 2.174 320 K HA 0.488 4.808 4.320 -0.001 0.000 0.275 320 K C -0.705 175.843 176.600 -0.086 0.000 1.015 320 K CA -0.406 55.843 56.287 -0.065 0.000 0.933 320 K CB 1.480 33.930 32.500 -0.083 0.000 1.025 320 K HN 0.591 nan 8.250 nan 0.000 0.463 321 A N 2.362 125.131 122.820 -0.085 0.000 2.435 321 A HA 0.360 4.680 4.320 -0.001 0.000 0.304 321 A C -1.019 176.511 177.584 -0.090 0.000 1.064 321 A CA -0.865 51.124 52.037 -0.081 0.000 0.727 321 A CB 0.633 19.627 19.000 -0.010 0.000 1.284 321 A HN 0.726 nan 8.150 nan 0.000 0.415 322 H N 1.691 120.771 119.070 0.017 0.000 3.034 322 H HA 0.023 4.578 4.556 -0.001 0.000 0.324 322 H C 1.221 176.572 175.328 0.038 0.000 1.015 322 H CA 1.101 57.165 56.048 0.027 0.000 1.429 322 H CB 1.179 30.959 29.762 0.030 0.000 1.429 322 H HN 0.697 nan 8.280 nan 0.000 0.585 323 I N 1.500 122.161 120.570 0.153 0.000 2.315 323 I HA -0.121 4.049 4.170 -0.001 0.000 0.248 323 I C 0.694 176.907 176.117 0.160 0.000 1.117 323 I CA 1.241 62.612 61.300 0.118 0.000 1.404 323 I CB 0.289 38.338 38.000 0.083 0.000 1.071 323 I HN 0.559 nan 8.210 nan 0.000 0.419 324 E N 1.569 121.879 120.200 0.183 0.000 2.220 324 E HA 0.369 4.719 4.350 -0.001 0.000 0.256 324 E C -0.977 175.751 176.600 0.212 0.000 0.881 324 E CA -0.639 55.907 56.400 0.242 0.000 0.766 324 E CB 0.944 30.735 29.700 0.152 0.000 1.187 324 E HN 0.083 nan 8.360 nan 0.000 0.419 325 K N 3.177 123.714 120.400 0.228 0.000 2.575 325 K HA 0.178 4.497 4.320 -0.001 0.000 0.279 325 K C -1.273 175.315 176.600 -0.021 0.000 0.969 325 K CA -0.413 55.925 56.287 0.086 0.000 0.868 325 K CB 1.165 33.678 32.500 0.022 0.000 1.457 325 K HN 0.546 nan 8.250 nan 0.000 0.426 326 D N 1.066 121.439 120.400 -0.045 0.000 2.800 326 D HA -0.207 4.432 4.640 -0.001 0.000 0.232 326 D C -0.771 175.404 176.300 -0.208 0.000 1.137 326 D CA 1.076 54.992 54.000 -0.140 0.000 0.718 326 D CB -1.285 39.391 40.800 -0.207 0.000 1.084 326 D HN 0.155 nan 8.370 nan 0.000 0.432 327 F N 0.326 120.268 119.950 -0.013 0.000 2.458 327 F HA 0.664 5.191 4.527 -0.001 0.000 0.330 327 F C 0.612 176.437 175.800 0.041 0.000 1.082 327 F CA -0.821 57.188 58.000 0.016 0.000 0.995 327 F CB 1.647 40.660 39.000 0.022 0.000 1.170 327 F HN -0.053 nan 8.300 nan 0.000 0.478 328 I N 2.169 122.928 120.570 0.316 0.000 2.607 328 I HA 0.709 4.879 4.170 -0.001 0.000 0.290 328 I C -1.488 174.818 176.117 0.315 0.000 1.129 328 I CA -0.410 61.055 61.300 0.276 0.000 1.042 328 I CB 1.341 39.487 38.000 0.243 0.000 1.242 328 I HN 0.633 nan 8.210 nan 0.000 0.421 329 A N 6.650 129.621 122.820 0.252 0.000 2.330 329 A HA 0.770 5.090 4.320 -0.001 0.000 0.327 329 A C -1.619 176.126 177.584 0.268 0.000 1.155 329 A CA -0.345 51.826 52.037 0.223 0.000 0.803 329 A CB 1.065 20.137 19.000 0.120 0.000 1.208 329 A HN 0.567 nan 8.150 nan 0.000 0.477 330 F N 2.518 122.463 119.950 -0.008 0.000 2.496 330 F HA 0.522 5.049 4.527 -0.001 0.000 0.341 330 F C -0.520 175.181 175.800 -0.165 0.000 1.134 330 F CA -1.578 56.336 58.000 -0.144 0.000 0.968 330 F CB 1.007 39.696 39.000 -0.519 0.000 1.205 330 F HN 0.610 nan 8.300 nan 0.000 0.436 331 C N 3.026 122.163 119.300 -0.272 0.000 2.365 331 C HA 0.395 4.855 4.460 -0.001 0.000 0.349 331 C C 1.770 176.057 174.990 -1.172 0.000 1.191 331 C CA -0.020 58.663 59.018 -0.559 0.000 2.114 331 C CB 1.466 29.024 27.740 -0.304 0.000 2.367 331 C HN 0.894 nan 8.230 nan 0.000 0.530 332 S N 0.962 115.886 115.700 -1.293 0.000 2.453 332 S HA 0.005 4.475 4.470 -0.001 0.000 0.231 332 S C 0.575 174.649 174.600 -0.877 0.000 1.005 332 S CA 0.711 57.956 58.200 -1.591 0.000 0.949 332 S CB -0.341 62.284 63.200 -0.959 0.000 0.774 332 S HN 0.980 nan 8.310 nan 0.000 0.510 333 S N 0.424 115.778 115.700 -0.576 0.000 2.705 333 S HA 0.624 5.094 4.470 -0.001 0.000 0.280 333 S C -0.483 173.962 174.600 -0.259 0.000 1.174 333 S CA -0.641 57.338 58.200 -0.368 0.000 0.823 333 S CB 0.942 63.980 63.200 -0.271 0.000 1.162 333 S HN 0.389 nan 8.310 nan 0.000 0.487 334 T N -0.414 114.037 114.554 -0.172 0.000 2.882 334 T HA 0.613 4.962 4.350 -0.001 0.000 0.287 334 T C -2.903 171.734 174.700 -0.106 0.000 1.014 334 T CA -1.609 60.422 62.100 -0.114 0.000 1.049 334 T CB -0.223 68.601 68.868 -0.073 0.000 1.001 334 T HN 0.426 nan 8.240 nan 0.000 0.525 335 P HA 0.141 nan 4.420 nan 0.000 0.265 335 P C 0.262 177.522 177.300 -0.068 0.000 1.187 335 P CA 0.588 63.643 63.100 -0.075 0.000 0.766 335 P CB 0.119 31.785 31.700 -0.057 0.000 0.820 336 D N -0.640 119.717 120.400 -0.071 0.000 2.603 336 D HA -0.144 4.496 4.640 -0.001 0.000 0.180 336 D C -0.325 175.930 176.300 -0.074 0.000 0.972 336 D CA 1.183 55.145 54.000 -0.064 0.000 1.022 336 D CB -1.551 39.221 40.800 -0.047 0.000 1.079 336 D HN 0.538 nan 8.370 nan 0.000 0.455 337 N N -0.167 118.479 118.700 -0.090 0.000 2.384 337 N HA 0.492 5.231 4.740 -0.001 0.000 0.301 337 N C -0.013 175.410 175.510 -0.145 0.000 1.133 337 N CA -0.732 52.260 53.050 -0.097 0.000 0.853 337 N CB 2.522 40.965 38.487 -0.074 0.000 1.241 337 N HN -0.023 nan 8.380 nan 0.000 0.502 338 V N -0.807 119.003 119.914 -0.174 0.000 3.051 338 V HA 0.482 4.602 4.120 -0.001 0.000 0.306 338 V C 0.015 175.924 176.094 -0.308 0.000 1.083 338 V CA -0.165 61.956 62.300 -0.298 0.000 1.104 338 V CB 1.215 32.752 31.823 -0.477 0.000 1.027 338 V HN 0.547 nan 8.190 nan 0.000 0.483 339 S N 2.283 117.771 115.700 -0.352 0.000 2.503 339 S HA 0.628 5.097 4.470 -0.001 0.000 0.301 339 S C -1.037 173.393 174.600 -0.283 0.000 1.087 339 S CA -0.382 57.669 58.200 -0.249 0.000 1.042 339 S CB 1.257 64.327 63.200 -0.215 0.000 1.043 339 S HN 0.788 nan 8.310 nan 0.000 0.489 340 W N 1.887 123.185 121.300 -0.004 0.000 2.448 340 W HA 0.695 5.355 4.660 -0.000 0.000 0.339 340 W C 0.598 177.157 176.519 0.067 0.000 1.124 340 W CA -0.613 56.756 57.345 0.039 0.000 1.262 340 W CB 0.767 30.269 29.460 0.070 0.000 1.251 340 W HN 0.380 nan 8.180 nan 0.000 0.597 341 R N 1.928 122.633 120.500 0.341 0.000 2.535 341 R HA 0.217 4.557 4.340 -0.001 0.000 0.274 341 R C -1.792 174.658 176.300 0.249 0.000 1.090 341 R CA -0.939 55.301 56.100 0.233 0.000 0.930 341 R CB 1.322 31.691 30.300 0.116 0.000 1.223 341 R HN 0.729 nan 8.270 nan 0.000 0.441 342 H N 4.775 123.927 119.070 0.137 0.000 2.458 342 H HA 0.342 4.898 4.556 -0.001 0.000 0.330 342 H C -1.763 173.609 175.328 0.073 0.000 1.111 342 H CA -1.785 54.325 56.048 0.104 0.000 1.245 342 H CB 2.021 31.831 29.762 0.080 0.000 1.456 342 H HN 0.383 nan 8.280 nan 0.000 0.488 343 P HA -0.144 nan 4.420 nan 0.000 0.219 343 P C 0.787 178.119 177.300 0.053 0.000 1.146 343 P CA 1.855 64.908 63.100 -0.079 0.000 0.808 343 P CB 0.378 31.980 31.700 -0.162 0.000 0.779 344 T N -6.798 107.893 114.554 0.228 0.000 2.955 344 T HA 0.253 4.603 4.350 -0.001 0.000 0.251 344 T C 1.501 176.328 174.700 0.212 0.000 1.002 344 T CA 0.012 62.243 62.100 0.219 0.000 0.970 344 T CB -0.528 68.457 68.868 0.195 0.000 1.091 344 T HN -0.076 nan 8.240 nan 0.000 0.495 345 M N 1.213 121.000 119.600 0.311 0.000 2.465 345 M HA 0.413 4.892 4.480 -0.001 0.000 0.249 345 M C 1.340 177.705 176.300 0.108 0.000 1.130 345 M CA 0.593 55.946 55.300 0.088 0.000 1.067 345 M CB 0.367 32.873 32.600 -0.156 0.000 1.394 345 M HN 0.641 nan 8.290 nan 0.000 0.483 346 G N 0.199 109.096 108.800 0.163 0.000 2.681 346 G HA2 -0.195 3.765 3.960 -0.001 0.000 0.220 346 G HA3 -0.195 3.765 3.960 -0.001 0.000 0.220 346 G C -0.618 174.375 174.900 0.155 0.000 1.353 346 G CA -0.694 44.483 45.100 0.129 0.000 0.872 346 G HN 0.299 nan 8.290 nan 0.000 0.557 347 S N -0.752 115.029 115.700 0.135 0.000 2.528 347 S HA 0.347 4.817 4.470 -0.001 0.000 0.277 347 S C 1.483 176.197 174.600 0.189 0.000 1.297 347 S CA 0.178 58.479 58.200 0.169 0.000 1.052 347 S CB 1.685 64.977 63.200 0.153 0.000 0.917 347 S HN 1.669 nan 8.310 nan 0.000 0.492 348 V N 4.155 124.221 119.914 0.254 0.000 2.343 348 V HA -0.136 3.984 4.120 -0.001 0.000 0.247 348 V C 1.613 177.932 176.094 0.375 0.000 1.051 348 V CA 1.925 64.395 62.300 0.285 0.000 1.036 348 V CB -0.659 31.371 31.823 0.345 0.000 0.654 348 V HN 0.903 nan 8.190 nan 0.000 0.451 349 F N 0.498 120.588 119.950 0.233 0.000 2.134 349 F HA -0.151 4.376 4.527 -0.001 0.000 0.299 349 F C 2.063 177.912 175.800 0.081 0.000 1.097 349 F CA 2.060 60.144 58.000 0.140 0.000 1.264 349 F CB -0.309 38.611 39.000 -0.133 0.000 1.001 349 F HN 0.134 nan 8.300 nan 0.000 0.479 350 I N 0.922 121.451 120.570 -0.067 0.000 2.179 350 I HA -0.190 3.980 4.170 -0.001 0.000 0.242 350 I C 2.838 178.897 176.117 -0.096 0.000 1.088 350 I CA 1.575 62.775 61.300 -0.166 0.000 1.357 350 I CB -2.261 35.740 38.000 0.002 0.000 1.051 350 I HN 0.316 nan 8.210 nan 0.000 0.409 351 G N 0.358 109.160 108.800 0.004 0.000 2.418 351 G HA2 -0.301 3.659 3.960 -0.001 0.000 0.217 351 G HA3 -0.301 3.659 3.960 -0.001 0.000 0.217 351 G C 1.908 176.830 174.900 0.037 0.000 1.158 351 G CA 0.808 45.922 45.100 0.024 0.000 0.771 351 G HN 0.214 nan 8.290 nan 0.000 0.545 352 R N -0.217 120.321 120.500 0.063 0.000 2.081 352 R HA 0.037 4.376 4.340 -0.001 0.000 0.235 352 R C 2.443 178.852 176.300 0.182 0.000 1.131 352 R CA 1.109 57.295 56.100 0.143 0.000 0.960 352 R CB -0.759 29.635 30.300 0.157 0.000 0.856 352 R HN 0.378 nan 8.270 nan 0.000 0.436 353 L N 0.117 121.311 121.223 -0.049 0.000 2.017 353 L HA -0.054 4.285 4.340 -0.001 0.000 0.208 353 L C 1.891 178.806 176.870 0.074 0.000 1.073 353 L CA 1.707 56.512 54.840 -0.058 0.000 0.745 353 L CB -0.377 41.434 42.059 -0.414 0.000 0.894 353 L HN 0.248 nan 8.230 nan 0.000 0.432 354 I N -0.326 120.259 120.570 0.025 0.000 2.127 354 I HA -0.325 3.844 4.170 -0.001 0.000 0.241 354 I C 2.483 178.642 176.117 0.069 0.000 1.075 354 I CA 1.707 63.034 61.300 0.045 0.000 1.334 354 I CB -0.382 37.629 38.000 0.018 0.000 1.040 354 I HN 0.344 nan 8.210 nan 0.000 0.405 355 E N -0.180 120.067 120.200 0.077 0.000 2.058 355 E HA -0.278 4.072 4.350 -0.001 0.000 0.194 355 E C 2.160 178.778 176.600 0.030 0.000 0.997 355 E CA 1.728 58.147 56.400 0.032 0.000 0.801 355 E CB -0.105 29.605 29.700 0.018 0.000 0.746 355 E HN 0.544 nan 8.360 nan 0.000 0.450 356 H N -0.909 118.233 119.070 0.120 0.000 2.389 356 H HA -0.037 4.519 4.556 -0.001 0.000 0.299 356 H C 1.915 177.378 175.328 0.224 0.000 1.081 356 H CA 1.228 57.429 56.048 0.255 0.000 1.345 356 H CB 0.122 30.061 29.762 0.295 0.000 1.393 356 H HN 0.115 nan 8.280 nan 0.000 0.520 357 M N 0.200 119.952 119.600 0.252 0.000 2.132 357 M HA -0.161 4.319 4.480 -0.001 0.000 0.263 357 M C 2.000 178.338 176.300 0.063 0.000 1.065 357 M CA 1.481 56.871 55.300 0.151 0.000 1.122 357 M CB -0.774 31.902 32.600 0.126 0.000 1.365 357 M HN 0.394 nan 8.290 nan 0.000 0.411 358 Q N -0.295 119.522 119.800 0.027 0.000 2.096 358 Q HA -0.240 4.100 4.340 -0.001 0.000 0.204 358 Q C 1.993 177.937 176.000 -0.093 0.000 0.982 358 Q CA 1.758 57.544 55.803 -0.028 0.000 0.850 358 Q CB -0.110 28.606 28.738 -0.036 0.000 0.901 358 Q HN 0.403 nan 8.270 nan 0.000 0.422 359 E N -0.440 119.656 120.200 -0.174 0.000 2.076 359 E HA -0.125 4.225 4.350 -0.001 0.000 0.190 359 E C 0.689 177.005 176.600 -0.473 0.000 0.979 359 E CA 1.215 57.357 56.400 -0.430 0.000 0.807 359 E CB 0.128 29.380 29.700 -0.747 0.000 0.761 359 E HN 0.395 nan 8.360 nan 0.000 0.454 360 Y N -1.162 119.134 120.300 -0.008 0.000 2.445 360 Y HA 0.491 5.041 4.550 -0.001 0.000 0.247 360 Y C 1.690 177.566 175.900 -0.040 0.000 1.129 360 Y CA 0.202 58.295 58.100 -0.011 0.000 1.251 360 Y CB 0.039 38.507 38.460 0.013 0.000 1.176 360 Y HN 0.122 nan 8.280 nan 0.000 0.522 361 A N 0.076 122.931 122.820 0.060 0.000 2.024 361 A HA -0.248 4.072 4.320 -0.001 0.000 0.220 361 A C 2.193 179.763 177.584 -0.024 0.000 1.164 361 A CA 1.898 53.920 52.037 -0.025 0.000 0.643 361 A CB -1.391 17.586 19.000 -0.039 0.000 0.806 361 A HN 0.692 nan 8.150 nan 0.000 0.451 362 C N -1.183 118.125 119.300 0.013 0.000 2.450 362 C HA 0.086 4.546 4.460 -0.001 0.000 0.279 362 C C 2.616 177.636 174.990 0.050 0.000 1.335 362 C CA 1.120 60.158 59.018 0.033 0.000 1.749 362 C CB -1.111 26.646 27.740 0.029 0.000 1.963 362 C HN 0.713 nan 8.230 nan 0.000 0.501 363 S N -1.785 113.965 115.700 0.084 0.000 2.589 363 S HA 0.319 4.789 4.470 -0.001 0.000 0.235 363 S C 0.264 174.980 174.600 0.192 0.000 1.051 363 S CA -0.006 58.266 58.200 0.118 0.000 0.978 363 S CB -0.489 62.781 63.200 0.117 0.000 0.929 363 S HN 0.663 nan 8.310 nan 0.000 0.523 364 C N 3.175 122.546 119.300 0.118 0.000 2.561 364 C HA 0.729 5.188 4.460 -0.001 0.000 0.319 364 C C -0.099 174.651 174.990 -0.400 0.000 1.198 364 C CA -1.283 57.710 59.018 -0.042 0.000 1.665 364 C CB 1.165 28.860 27.740 -0.075 0.000 2.258 364 C HN 0.735 nan 8.230 nan 0.000 0.493 365 D N 0.438 120.329 120.400 -0.849 0.000 2.358 365 D HA 0.270 4.909 4.640 -0.001 0.000 0.244 365 D C 1.208 177.119 176.300 -0.647 0.000 1.163 365 D CA -0.544 52.824 54.000 -1.053 0.000 0.945 365 D CB 0.715 40.822 40.800 -1.155 0.000 1.152 365 D HN 0.401 nan 8.370 nan 0.000 0.451 366 V N -1.253 118.264 119.914 -0.661 0.000 2.392 366 V HA -0.245 3.874 4.120 -0.001 0.000 0.249 366 V C 1.971 177.457 176.094 -1.015 0.000 1.059 366 V CA 1.952 63.773 62.300 -0.799 0.000 1.051 366 V CB -1.125 30.250 31.823 -0.748 0.000 0.658 366 V HN 0.724 nan 8.190 nan 0.000 0.455 367 E N 0.297 120.107 120.200 -0.651 0.000 2.072 367 E HA -0.212 4.138 4.350 -0.001 0.000 0.191 367 E C 2.311 178.706 176.600 -0.343 0.000 0.985 367 E CA 1.501 57.622 56.400 -0.465 0.000 0.801 367 E CB -0.138 29.408 29.700 -0.256 0.000 0.750 367 E HN 0.783 nan 8.360 nan 0.000 0.452 368 E N 0.143 120.147 120.200 -0.326 0.000 2.077 368 E HA -0.201 4.148 4.350 -0.001 0.000 0.193 368 E C 2.142 178.612 176.600 -0.218 0.000 0.989 368 E CA 1.117 57.371 56.400 -0.243 0.000 0.800 368 E CB -0.071 29.483 29.700 -0.243 0.000 0.746 368 E HN 0.345 nan 8.360 nan 0.000 0.452 369 I N 0.528 120.947 120.570 -0.251 0.000 2.226 369 I HA -0.263 3.907 4.170 -0.001 0.000 0.245 369 I C 2.046 178.205 176.117 0.070 0.000 1.100 369 I CA 0.864 62.108 61.300 -0.093 0.000 1.374 369 I CB -0.239 37.722 38.000 -0.064 0.000 1.057 369 I HN 0.059 nan 8.210 nan 0.000 0.413 370 F N 0.885 120.688 119.950 -0.246 0.000 2.171 370 F HA -0.148 4.379 4.527 -0.001 0.000 0.300 370 F C 2.651 178.295 175.800 -0.261 0.000 1.090 370 F CA 1.159 58.865 58.000 -0.490 0.000 1.293 370 F CB -1.186 37.166 39.000 -1.080 0.000 1.013 370 F HN 0.057 nan 8.300 nan 0.000 0.486 371 R N 0.911 121.411 120.500 0.001 0.000 2.081 371 R HA -0.157 4.182 4.340 -0.001 0.000 0.235 371 R C 2.119 178.471 176.300 0.087 0.000 1.131 371 R CA 1.398 57.519 56.100 0.036 0.000 0.960 371 R CB -0.107 30.178 30.300 -0.025 0.000 0.856 371 R HN 0.207 nan 8.270 nan 0.000 0.436 372 K N -0.190 120.221 120.400 0.018 0.000 2.097 372 K HA -0.082 4.237 4.320 -0.001 0.000 0.206 372 K C 2.027 178.641 176.600 0.023 0.000 1.049 372 K CA 1.392 57.702 56.287 0.037 0.000 0.933 372 K CB -0.025 32.436 32.500 -0.066 0.000 0.717 372 K HN 0.033 nan 8.250 nan 0.000 0.442 373 V N 1.408 121.261 119.914 -0.102 0.000 2.287 373 V HA -0.271 3.848 4.120 -0.001 0.000 0.248 373 V C 2.332 178.616 176.094 0.317 0.000 1.053 373 V CA 1.671 63.894 62.300 -0.127 0.000 1.027 373 V CB -0.464 31.498 31.823 0.232 0.000 0.646 373 V HN 0.300 nan 8.190 nan 0.000 0.447 374 R N -1.121 119.617 120.500 0.396 0.000 2.083 374 R HA -0.212 4.128 4.340 -0.001 0.000 0.237 374 R C 2.271 178.783 176.300 0.353 0.000 1.137 374 R CA 2.240 58.577 56.100 0.394 0.000 0.951 374 R CB -0.565 29.916 30.300 0.302 0.000 0.851 374 R HN 0.551 nan 8.270 nan 0.000 0.434 375 F N 1.488 121.529 119.950 0.152 0.000 2.161 375 F HA -0.257 4.269 4.527 -0.001 0.000 0.300 375 F C 2.522 178.389 175.800 0.112 0.000 1.089 375 F CA 1.828 59.895 58.000 0.111 0.000 1.282 375 F CB -0.211 38.830 39.000 0.068 0.000 1.010 375 F HN 0.038 nan 8.300 nan 0.000 0.485 376 S N -0.766 115.027 115.700 0.155 0.000 2.474 376 S HA -0.188 4.282 4.470 -0.001 0.000 0.235 376 S C 1.580 176.053 174.600 -0.212 0.000 0.997 376 S CA 0.922 59.108 58.200 -0.023 0.000 0.949 376 S CB -1.165 62.071 63.200 0.060 0.000 0.766 376 S HN 0.369 nan 8.310 nan 0.000 0.517 377 F N 1.567 121.506 119.950 -0.018 0.000 2.727 377 F HA 0.372 4.898 4.527 -0.001 0.000 0.302 377 F C 2.120 177.878 175.800 -0.071 0.000 1.097 377 F CA -0.068 57.921 58.000 -0.018 0.000 1.330 377 F CB -0.142 38.879 39.000 0.033 0.000 1.084 377 F HN 0.263 nan 8.300 nan 0.000 0.578 378 E N 0.432 120.617 120.200 -0.025 0.000 2.065 378 E HA -0.204 4.146 4.350 -0.001 0.000 0.201 378 E C 0.655 177.212 176.600 -0.072 0.000 1.016 378 E CA 1.127 57.469 56.400 -0.097 0.000 0.818 378 E CB 0.010 29.510 29.700 -0.333 0.000 0.749 378 E HN 0.132 nan 8.360 nan 0.000 0.453 379 Q N 1.756 121.490 119.800 -0.111 0.000 2.323 379 Q HA 0.225 4.565 4.340 -0.001 0.000 0.257 379 Q C -2.207 173.774 176.000 -0.031 0.000 1.022 379 Q CA -1.740 54.020 55.803 -0.072 0.000 0.919 379 Q CB 1.035 29.717 28.738 -0.093 0.000 1.220 379 Q HN 0.221 nan 8.270 nan 0.000 0.427 380 P HA 0.082 nan 4.420 nan 0.000 0.280 380 P C -0.725 176.563 177.300 -0.019 0.000 1.244 380 P CA -0.244 62.861 63.100 0.008 0.000 0.784 380 P CB 0.813 32.522 31.700 0.016 0.000 0.913 381 D N 0.514 120.895 120.400 -0.033 0.000 2.538 381 D HA 0.340 4.979 4.640 -0.001 0.000 0.262 381 D C 1.634 177.883 176.300 -0.085 0.000 1.186 381 D CA -0.707 53.254 54.000 -0.065 0.000 1.090 381 D CB -0.518 40.228 40.800 -0.089 0.000 1.187 381 D HN 0.229 nan 8.370 nan 0.000 0.614 382 G N -1.530 107.192 108.800 -0.130 0.000 2.484 382 G HA2 -0.099 3.861 3.960 -0.001 0.000 0.218 382 G HA3 -0.099 3.861 3.960 -0.001 0.000 0.218 382 G C 0.514 175.247 174.900 -0.278 0.000 1.130 382 G CA 0.114 45.119 45.100 -0.159 0.000 0.784 382 G HN 0.216 nan 8.290 nan 0.000 0.543 383 R N 0.411 120.660 120.500 -0.418 0.000 2.651 383 R HA 0.531 4.871 4.340 -0.001 0.000 0.282 383 R C -0.097 176.018 176.300 -0.308 0.000 1.565 383 R CA -0.288 55.315 56.100 -0.828 0.000 1.661 383 R CB 1.295 30.612 30.300 -1.638 0.000 1.189 383 R HN 0.178 nan 8.270 nan 0.000 0.621 384 A N 2.129 124.951 122.820 0.004 0.000 2.388 384 A HA 0.388 4.708 4.320 -0.001 0.000 0.257 384 A C -0.084 177.632 177.584 0.221 0.000 1.095 384 A CA -0.125 51.985 52.037 0.121 0.000 0.791 384 A CB 0.420 19.471 19.000 0.087 0.000 1.029 384 A HN 0.618 nan 8.150 nan 0.000 0.489 385 Q N 0.715 120.614 119.800 0.164 0.000 2.435 385 Q HA 0.671 5.010 4.340 -0.001 0.000 0.282 385 Q C -1.619 174.280 176.000 -0.169 0.000 1.020 385 Q CA -0.947 54.855 55.803 -0.001 0.000 0.820 385 Q CB 1.505 30.221 28.738 -0.035 0.000 1.436 385 Q HN 0.559 nan 8.270 nan 0.000 0.395 386 M N 2.121 121.593 119.600 -0.213 0.000 1.999 386 M HA 0.477 4.956 4.480 -0.001 0.000 0.299 386 M C -2.773 173.363 176.300 -0.273 0.000 0.900 386 M CA -2.092 53.092 55.300 -0.195 0.000 0.904 386 M CB 1.565 34.132 32.600 -0.055 0.000 1.477 386 M HN 0.395 nan 8.290 nan 0.000 0.403 387 P HA 0.176 nan 4.420 nan 0.000 0.264 387 P C -1.001 176.268 177.300 -0.052 0.000 1.183 387 P CA 0.254 63.091 63.100 -0.438 0.000 0.763 387 P CB 0.467 31.901 31.700 -0.444 0.000 0.807 388 T N 2.193 116.709 114.554 -0.065 0.000 2.824 388 T HA 0.357 4.707 4.350 -0.001 0.000 0.282 388 T C -0.206 174.656 174.700 0.270 0.000 0.993 388 T CA -0.486 61.673 62.100 0.099 0.000 0.967 388 T CB 0.813 69.670 68.868 -0.017 0.000 0.960 388 T HN 0.134 nan 8.240 nan 0.000 0.441 389 T N 4.338 119.045 114.554 0.255 0.000 2.817 389 T HA 0.380 4.730 4.350 -0.001 0.000 0.293 389 T C -0.123 174.648 174.700 0.119 0.000 0.964 389 T CA -0.612 61.609 62.100 0.202 0.000 1.085 389 T CB 0.568 69.488 68.868 0.086 0.000 0.921 389 T HN 0.478 nan 8.240 nan 0.000 0.502 390 E N 1.786 122.056 120.200 0.115 0.000 2.317 390 E HA 0.342 4.692 4.350 -0.001 0.000 0.270 390 E C -0.283 176.352 176.600 0.058 0.000 0.885 390 E CA -1.017 55.420 56.400 0.062 0.000 0.760 390 E CB 1.794 31.514 29.700 0.033 0.000 1.227 390 E HN 0.520 nan 8.360 nan 0.000 0.434 391 R N 0.753 121.269 120.500 0.027 0.000 3.158 391 R HA -0.162 4.177 4.340 -0.001 0.000 0.244 391 R C -0.918 175.414 176.300 0.053 0.000 0.900 391 R CA 0.044 56.151 56.100 0.010 0.000 0.618 391 R CB -1.383 28.890 30.300 -0.044 0.000 1.061 391 R HN 0.246 nan 8.270 nan 0.000 0.471 392 V N 1.640 121.591 119.914 0.061 0.000 2.432 392 V HA 0.157 4.277 4.120 -0.001 0.000 0.271 392 V C 1.358 177.491 176.094 0.065 0.000 1.046 392 V CA 0.598 62.947 62.300 0.081 0.000 0.945 392 V CB 1.522 33.380 31.823 0.059 0.000 0.992 392 V HN 0.526 nan 8.190 nan 0.000 0.471 393 T N 1.771 116.383 114.554 0.096 0.000 3.252 393 T HA 0.392 4.742 4.350 -0.001 0.000 0.286 393 T C 0.059 174.772 174.700 0.022 0.000 1.013 393 T CA -0.334 61.800 62.100 0.055 0.000 0.914 393 T CB -0.324 68.596 68.868 0.085 0.000 1.131 393 T HN 0.297 nan 8.240 nan 0.000 0.529 394 L N 3.071 124.306 121.223 0.021 0.000 2.534 394 L HA 0.212 4.551 4.340 -0.001 0.000 0.271 394 L C 1.900 178.759 176.870 -0.020 0.000 1.178 394 L CA -0.076 54.757 54.840 -0.012 0.000 0.907 394 L CB 0.429 42.483 42.059 -0.008 0.000 1.164 394 L HN 0.436 nan 8.230 nan 0.000 0.482 395 T N -0.209 114.328 114.554 -0.029 0.000 3.057 395 T HA 0.169 4.519 4.350 -0.001 0.000 0.254 395 T C 0.861 175.557 174.700 -0.006 0.000 1.094 395 T CA 0.004 62.091 62.100 -0.023 0.000 1.088 395 T CB 0.259 69.110 68.868 -0.030 0.000 0.934 395 T HN 0.512 nan 8.240 nan 0.000 0.497 396 R N -0.741 119.759 120.500 -0.001 0.000 2.905 396 R HA 0.670 5.010 4.340 -0.001 0.000 0.260 396 R C -1.037 175.281 176.300 0.030 0.000 1.086 396 R CA -0.918 55.198 56.100 0.026 0.000 0.978 396 R CB 1.080 31.406 30.300 0.043 0.000 1.215 396 R HN 0.100 nan 8.270 nan 0.000 0.480 397 C N 1.612 120.949 119.300 0.061 0.000 2.585 397 C HA 0.252 4.712 4.460 -0.001 0.000 0.406 397 C C -0.262 174.785 174.990 0.096 0.000 1.312 397 C CA -0.319 58.707 59.018 0.014 0.000 1.924 397 C CB -0.829 26.938 27.740 0.045 0.000 2.578 397 C HN 0.484 nan 8.230 nan 0.000 0.580 398 F N 4.836 124.655 119.950 -0.218 0.000 2.334 398 F HA 0.433 4.959 4.527 -0.001 0.000 0.365 398 F C -0.528 175.081 175.800 -0.318 0.000 1.124 398 F CA -1.438 56.459 58.000 -0.171 0.000 1.166 398 F CB -0.437 38.470 39.000 -0.155 0.000 1.355 398 F HN 0.582 nan 8.300 nan 0.000 0.532 399 Y N 5.756 125.959 120.300 -0.161 0.000 2.320 399 Y HA 0.205 4.754 4.550 -0.001 0.000 0.334 399 Y C 0.878 176.414 175.900 -0.607 0.000 1.055 399 Y CA -0.676 57.073 58.100 -0.584 0.000 1.143 399 Y CB 1.284 39.164 38.460 -0.967 0.000 1.193 399 Y HN 0.376 nan 8.280 nan 0.000 0.477 400 L N 3.063 123.988 121.223 -0.497 0.000 2.313 400 L HA 0.019 4.359 4.340 -0.001 0.000 0.214 400 L C 0.364 177.263 176.870 0.049 0.000 1.119 400 L CA 0.654 55.325 54.840 -0.281 0.000 0.809 400 L CB -1.196 40.690 42.059 -0.287 0.000 0.933 400 L HN 0.745 nan 8.230 nan 0.000 0.449 401 F N 0.126 120.121 119.950 0.076 0.000 2.829 401 F HA -0.193 4.334 4.527 -0.001 0.000 0.237 401 F C -1.547 174.331 175.800 0.130 0.000 1.017 401 F CA -0.776 57.294 58.000 0.118 0.000 0.882 401 F CB -1.985 37.086 39.000 0.118 0.000 0.795 401 F HN 0.179 nan 8.300 nan 0.000 0.848 402 P HA 0.236 nan 4.420 nan 0.000 0.264 402 P C 1.096 178.442 177.300 0.076 0.000 1.193 402 P CA 1.527 64.689 63.100 0.104 0.000 0.763 402 P CB 1.209 32.936 31.700 0.045 0.000 0.810 403 G N 1.665 110.461 108.800 -0.006 0.000 2.234 403 G HA2 -0.174 3.786 3.960 -0.001 0.000 0.235 403 G HA3 -0.174 3.786 3.960 -0.001 0.000 0.235 403 G C 0.029 174.721 174.900 -0.347 0.000 0.997 403 G CA 0.018 45.014 45.100 -0.174 0.000 0.623 403 G HN 0.697 nan 8.290 nan 0.000 0.514 404 H N 0.000 119.117 119.070 0.078 0.000 2.539 404 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 404 H CA 0.000 56.081 56.048 0.055 0.000 1.023 404 H CB 0.000 29.777 29.762 0.025 0.000 1.292 404 H HN 0.000 nan 8.280 nan 0.000 0.496