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 1sc4_1_B DATA FIRST_RESID 317 DATA SEQUENCE AIKKAHIEKD FIAFCSSTPD NXXXXXXXXG 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 52.035 52.037 -0.004 0.000 0.836 317 A CB 0.000 18.998 19.000 -0.004 0.000 0.831 318 I N -0.255 120.312 120.570 -0.005 0.000 2.692 318 I HA 0.478 4.648 4.170 0.000 0.000 0.284 318 I C 0.192 176.303 176.117 -0.010 0.000 1.159 318 I CA 0.281 61.577 61.300 -0.007 0.000 1.423 318 I CB 0.304 38.300 38.000 -0.006 0.000 1.380 318 I HN 0.513 nan 8.210 nan 0.000 0.580 319 K N 4.495 124.888 120.400 -0.012 0.000 2.318 319 K HA 0.482 4.802 4.320 0.000 0.000 0.249 319 K C -0.809 175.776 176.600 -0.024 0.000 0.942 319 K CA -0.991 55.286 56.287 -0.017 0.000 0.808 319 K CB 1.928 34.420 32.500 -0.014 0.000 1.189 319 K HN 0.506 nan 8.250 nan 0.000 0.428 320 K N 1.291 121.668 120.400 -0.038 0.000 2.249 320 K HA 0.449 4.770 4.320 0.000 0.000 0.280 320 K C -0.881 175.674 176.600 -0.075 0.000 1.033 320 K CA -0.291 55.960 56.287 -0.060 0.000 0.946 320 K CB 1.356 33.806 32.500 -0.083 0.000 1.005 320 K HN 0.631 nan 8.250 nan 0.000 0.469 321 A N 3.012 125.788 122.820 -0.073 0.000 2.449 321 A HA 0.316 4.636 4.320 0.000 0.000 0.302 321 A C -1.014 176.533 177.584 -0.061 0.000 1.048 321 A CA -0.831 51.169 52.037 -0.061 0.000 0.708 321 A CB 0.656 19.655 19.000 -0.001 0.000 1.274 321 A HN 0.733 nan 8.150 nan 0.000 0.410 322 H N 1.977 121.060 119.070 0.022 0.000 3.125 322 H HA -0.028 4.528 4.556 0.000 0.000 0.310 322 H C 1.222 176.576 175.328 0.043 0.000 0.980 322 H CA 1.035 57.102 56.048 0.032 0.000 1.422 322 H CB 0.929 30.713 29.762 0.037 0.000 1.432 322 H HN 0.697 nan 8.280 nan 0.000 0.577 323 I N 2.357 123.023 120.570 0.160 0.000 2.226 323 I HA -0.151 4.019 4.170 0.000 0.000 0.245 323 I C 0.817 177.028 176.117 0.158 0.000 1.100 323 I CA 1.547 62.919 61.300 0.121 0.000 1.374 323 I CB 0.255 38.305 38.000 0.083 0.000 1.057 323 I HN 0.591 nan 8.210 nan 0.000 0.413 324 E N 1.064 121.370 120.200 0.178 0.000 2.220 324 E HA 0.397 4.747 4.350 0.000 0.000 0.256 324 E C -0.870 175.857 176.600 0.212 0.000 0.881 324 E CA -0.632 55.905 56.400 0.228 0.000 0.766 324 E CB 0.718 30.494 29.700 0.127 0.000 1.187 324 E HN 0.088 nan 8.360 nan 0.000 0.419 325 K N 3.053 123.597 120.400 0.240 0.000 2.556 325 K HA 0.195 4.515 4.320 0.000 0.000 0.274 325 K C -1.234 175.370 176.600 0.007 0.000 0.966 325 K CA -0.494 55.851 56.287 0.096 0.000 0.865 325 K CB 1.216 33.732 32.500 0.026 0.000 1.444 325 K HN 0.541 nan 8.250 nan 0.000 0.433 326 D N 1.321 121.704 120.400 -0.028 0.000 2.746 326 D HA -0.210 4.430 4.640 0.000 0.000 0.236 326 D C -0.802 175.366 176.300 -0.220 0.000 1.129 326 D CA 1.098 55.024 54.000 -0.124 0.000 0.691 326 D CB -1.216 39.470 40.800 -0.189 0.000 1.077 326 D HN 0.169 nan 8.370 nan 0.000 0.432 327 F N 0.182 120.134 119.950 0.003 0.000 2.458 327 F HA 0.683 5.210 4.527 0.000 0.000 0.330 327 F C 0.628 176.465 175.800 0.060 0.000 1.082 327 F CA -0.855 57.163 58.000 0.030 0.000 0.995 327 F CB 1.732 40.750 39.000 0.030 0.000 1.170 327 F HN -0.055 nan 8.300 nan 0.000 0.478 328 I N 1.835 122.599 120.570 0.323 0.000 2.644 328 I HA 0.710 4.880 4.170 0.000 0.000 0.291 328 I C -1.523 174.773 176.117 0.298 0.000 1.180 328 I CA -0.404 61.070 61.300 0.290 0.000 1.040 328 I CB 1.397 39.575 38.000 0.297 0.000 1.255 328 I HN 0.643 nan 8.210 nan 0.000 0.422 329 A N 6.390 129.343 122.820 0.222 0.000 2.337 329 A HA 0.770 5.091 4.320 0.000 0.000 0.329 329 A C -1.673 175.988 177.584 0.129 0.000 1.146 329 A CA -0.351 51.781 52.037 0.158 0.000 0.800 329 A CB 1.077 20.128 19.000 0.084 0.000 1.220 329 A HN 0.570 nan 8.150 nan 0.000 0.472 330 F N 2.228 122.056 119.950 -0.204 0.000 2.460 330 F HA 0.560 5.087 4.527 0.000 0.000 0.341 330 F C -0.812 174.859 175.800 -0.215 0.000 1.130 330 F CA -1.543 56.225 58.000 -0.388 0.000 0.962 330 F CB 1.382 39.803 39.000 -0.964 0.000 1.171 330 F HN 0.556 nan 8.300 nan 0.000 0.436 331 C N 3.672 122.703 119.300 -0.449 0.000 2.340 331 C HA 0.663 5.123 4.460 0.000 0.000 0.323 331 C C 0.016 174.574 174.990 -0.721 0.000 1.260 331 C CA -0.902 57.836 59.018 -0.467 0.000 1.464 331 C CB 0.646 28.232 27.740 -0.257 0.000 2.156 331 C HN 0.786 nan 8.230 nan 0.000 0.476 332 S N 1.374 116.536 115.700 -0.897 0.000 2.454 332 S HA 0.537 5.007 4.470 0.000 0.000 0.306 332 S C 0.700 174.967 174.600 -0.556 0.000 1.100 332 S CA -0.326 57.290 58.200 -0.974 0.000 1.087 332 S CB 0.849 62.960 63.200 -1.815 0.000 1.019 332 S HN 0.930 nan 8.310 nan 0.000 0.480 333 S N 2.464 117.918 115.700 -0.409 0.000 2.629 333 S HA 0.203 4.673 4.470 0.000 0.000 0.236 333 S C 0.291 174.757 174.600 -0.222 0.000 1.010 333 S CA -0.424 57.615 58.200 -0.267 0.000 0.981 333 S CB -0.107 62.968 63.200 -0.208 0.000 0.919 333 S HN 0.617 nan 8.310 nan 0.000 0.514 334 T N 5.350 119.748 114.554 -0.260 0.000 2.888 334 T HA 0.319 4.669 4.350 0.000 0.000 0.301 334 T C -2.318 172.301 174.700 -0.134 0.000 1.001 334 T CA -0.517 61.465 62.100 -0.197 0.000 1.147 334 T CB 0.208 68.939 68.868 -0.230 0.000 0.931 334 T HN 0.243 nan 8.240 nan 0.000 0.541 335 P HA 0.104 nan 4.420 nan 0.000 0.267 335 P C -0.524 176.747 177.300 -0.049 0.000 1.195 335 P CA -0.155 62.905 63.100 -0.068 0.000 0.773 335 P CB 0.299 31.965 31.700 -0.057 0.000 0.837 336 D N -0.041 120.339 120.400 -0.033 0.000 2.443 336 D HA 0.182 4.822 4.640 0.000 0.000 0.281 336 D C -0.551 175.744 176.300 -0.007 0.000 1.210 336 D CA -0.532 53.459 54.000 -0.015 0.000 0.875 336 D CB -0.270 40.523 40.800 -0.011 0.000 1.125 336 D HN 0.272 nan 8.370 nan 0.000 0.503 347 S N -0.665 115.075 115.700 0.066 0.000 2.580 347 S HA 0.413 4.883 4.470 0.000 0.000 0.274 347 S C 1.485 176.156 174.600 0.117 0.000 1.329 347 S CA 0.123 58.376 58.200 0.088 0.000 1.036 347 S CB 1.540 64.802 63.200 0.103 0.000 0.919 347 S HN 1.091 nan 8.310 nan 0.000 0.515 348 V N 2.264 122.262 119.914 0.140 0.000 2.332 348 V HA -0.131 3.990 4.120 0.000 0.000 0.248 348 V C 1.927 178.207 176.094 0.310 0.000 1.055 348 V CA 2.304 64.727 62.300 0.205 0.000 1.038 348 V CB -1.384 30.567 31.823 0.213 0.000 0.651 348 V HN 0.920 nan 8.190 nan 0.000 0.450 349 F N 0.574 120.607 119.950 0.139 0.000 2.075 349 F HA -0.186 4.341 4.527 0.000 0.000 0.297 349 F C 2.233 178.133 175.800 0.167 0.000 1.113 349 F CA 1.698 59.792 58.000 0.158 0.000 1.218 349 F CB -0.328 38.650 39.000 -0.037 0.000 0.984 349 F HN -0.003 nan 8.300 nan 0.000 0.472 350 I N 1.147 121.673 120.570 -0.074 0.000 2.163 350 I HA -0.222 3.948 4.170 0.000 0.000 0.243 350 I C 2.843 178.898 176.117 -0.103 0.000 1.085 350 I CA 1.627 62.827 61.300 -0.168 0.000 1.347 350 I CB -2.268 35.752 38.000 0.033 0.000 1.044 350 I HN 0.356 nan 8.210 nan 0.000 0.408 351 G N 0.433 109.230 108.800 -0.005 0.000 2.446 351 G HA2 -0.334 3.627 3.960 0.000 0.000 0.217 351 G HA3 -0.334 3.627 3.960 0.000 0.000 0.217 351 G C 1.875 176.786 174.900 0.018 0.000 1.168 351 G CA 1.052 46.163 45.100 0.019 0.000 0.771 351 G HN 0.228 nan 8.290 nan 0.000 0.551 352 R N -0.034 120.483 120.500 0.027 0.000 2.096 352 R HA 0.018 4.358 4.340 0.000 0.000 0.235 352 R C 2.402 178.725 176.300 0.038 0.000 1.127 352 R CA 1.213 57.327 56.100 0.022 0.000 0.968 352 R CB -0.718 29.543 30.300 -0.064 0.000 0.861 352 R HN 0.392 nan 8.270 nan 0.000 0.440 353 L N -0.055 121.112 121.223 -0.092 0.000 2.056 353 L HA 0.021 4.362 4.340 0.000 0.000 0.207 353 L C 1.890 178.789 176.870 0.049 0.000 1.078 353 L CA 1.665 56.474 54.840 -0.052 0.000 0.749 353 L CB -0.367 41.518 42.059 -0.290 0.000 0.901 353 L HN 0.250 nan 8.230 nan 0.000 0.433 354 I N -0.287 120.290 120.570 0.012 0.000 2.179 354 I HA -0.298 3.872 4.170 0.000 0.000 0.242 354 I C 2.470 178.614 176.117 0.046 0.000 1.088 354 I CA 1.555 62.873 61.300 0.030 0.000 1.357 354 I CB -0.319 37.689 38.000 0.014 0.000 1.051 354 I HN 0.344 nan 8.210 nan 0.000 0.409 355 E N -0.114 120.124 120.200 0.063 0.000 2.058 355 E HA -0.265 4.085 4.350 0.000 0.000 0.194 355 E C 2.125 178.738 176.600 0.022 0.000 0.997 355 E CA 1.569 57.990 56.400 0.036 0.000 0.801 355 E CB -0.040 29.693 29.700 0.055 0.000 0.746 355 E HN 0.522 nan 8.360 nan 0.000 0.450 356 H N -1.114 117.983 119.070 0.045 0.000 2.428 356 H HA 0.017 4.573 4.556 0.000 0.000 0.296 356 H C 1.781 177.181 175.328 0.119 0.000 1.062 356 H CA 1.056 57.198 56.048 0.156 0.000 1.350 356 H CB 0.151 30.019 29.762 0.177 0.000 1.403 356 H HN 0.118 nan 8.280 nan 0.000 0.533 357 M N 0.143 119.833 119.600 0.150 0.000 2.132 357 M HA -0.149 4.331 4.480 0.000 0.000 0.263 357 M C 1.920 178.214 176.300 -0.009 0.000 1.065 357 M CA 1.463 56.794 55.300 0.053 0.000 1.122 357 M CB -0.701 31.924 32.600 0.043 0.000 1.365 357 M HN 0.384 nan 8.290 nan 0.000 0.411 358 Q N -0.329 119.455 119.800 -0.027 0.000 2.084 358 Q HA -0.233 4.108 4.340 0.000 0.000 0.202 358 Q C 1.944 177.859 176.000 -0.142 0.000 0.978 358 Q CA 1.773 57.534 55.803 -0.070 0.000 0.844 358 Q CB -0.087 28.612 28.738 -0.066 0.000 0.898 358 Q HN 0.496 nan 8.270 nan 0.000 0.426 359 E N -0.790 119.264 120.200 -0.243 0.000 2.122 359 E HA -0.113 4.237 4.350 0.000 0.000 0.190 359 E C 0.530 176.773 176.600 -0.595 0.000 0.977 359 E CA 0.849 56.940 56.400 -0.516 0.000 0.820 359 E CB 0.286 29.480 29.700 -0.842 0.000 0.770 359 E HN 0.355 nan 8.360 nan 0.000 0.462 360 Y N -1.396 118.854 120.300 -0.084 0.000 2.500 360 Y HA 0.471 5.021 4.550 0.000 0.000 0.246 360 Y C 1.530 177.362 175.900 -0.114 0.000 1.146 360 Y CA 0.120 58.166 58.100 -0.089 0.000 1.230 360 Y CB 0.278 38.688 38.460 -0.083 0.000 1.214 360 Y HN 0.111 nan 8.280 nan 0.000 0.526 361 A N 0.102 122.912 122.820 -0.018 0.000 1.978 361 A HA -0.242 4.078 4.320 0.000 0.000 0.220 361 A C 2.207 179.743 177.584 -0.080 0.000 1.170 361 A CA 1.928 53.910 52.037 -0.093 0.000 0.636 361 A CB -1.360 17.583 19.000 -0.095 0.000 0.810 361 A HN 0.686 nan 8.150 nan 0.000 0.448 362 C N -1.051 118.230 119.300 -0.033 0.000 2.435 362 C HA 0.056 4.516 4.460 0.000 0.000 0.279 362 C C 2.666 177.660 174.990 0.006 0.000 1.321 362 C CA 1.193 60.208 59.018 -0.005 0.000 1.752 362 C CB -1.199 26.544 27.740 0.005 0.000 1.959 362 C HN 0.737 nan 8.230 nan 0.000 0.500 363 S N -1.896 113.828 115.700 0.040 0.000 2.604 363 S HA 0.329 4.799 4.470 0.000 0.000 0.235 363 S C 0.197 174.874 174.600 0.129 0.000 1.043 363 S CA -0.027 58.220 58.200 0.078 0.000 0.997 363 S CB -0.462 62.791 63.200 0.088 0.000 0.956 363 S HN 0.677 nan 8.310 nan 0.000 0.535 364 C N 3.135 122.463 119.300 0.046 0.000 2.498 364 C HA 0.691 5.151 4.460 0.000 0.000 0.316 364 C C -0.183 174.534 174.990 -0.455 0.000 1.209 364 C CA -1.353 57.595 59.018 -0.117 0.000 1.518 364 C CB 1.066 28.719 27.740 -0.145 0.000 2.147 364 C HN 0.744 nan 8.230 nan 0.000 0.483 365 D N 0.730 120.597 120.400 -0.889 0.000 2.368 365 D HA 0.235 4.875 4.640 0.000 0.000 0.240 365 D C 1.267 177.150 176.300 -0.694 0.000 1.169 365 D CA -0.451 52.894 54.000 -1.092 0.000 0.906 365 D CB 0.786 40.881 40.800 -1.176 0.000 1.187 365 D HN 0.414 nan 8.370 nan 0.000 0.435 366 V N -0.811 118.688 119.914 -0.692 0.000 2.332 366 V HA -0.270 3.851 4.120 0.000 0.000 0.248 366 V C 2.063 177.511 176.094 -1.077 0.000 1.055 366 V CA 2.062 63.857 62.300 -0.842 0.000 1.038 366 V CB -1.208 30.185 31.823 -0.716 0.000 0.651 366 V HN 0.775 nan 8.190 nan 0.000 0.450 367 E N 0.616 120.439 120.200 -0.629 0.000 2.085 367 E HA -0.312 4.039 4.350 0.000 0.000 0.194 367 E C 2.231 178.643 176.600 -0.314 0.000 0.994 367 E CA 1.685 57.863 56.400 -0.371 0.000 0.801 367 E CB -0.145 29.463 29.700 -0.153 0.000 0.743 367 E HN 0.817 nan 8.360 nan 0.000 0.453 368 E N 0.396 120.394 120.200 -0.338 0.000 2.106 368 E HA -0.151 4.199 4.350 0.000 0.000 0.192 368 E C 1.888 178.324 176.600 -0.272 0.000 0.984 368 E CA 1.157 57.400 56.400 -0.262 0.000 0.806 368 E CB -0.153 29.391 29.700 -0.260 0.000 0.750 368 E HN 0.354 nan 8.360 nan 0.000 0.458 369 I N 0.094 120.442 120.570 -0.370 0.000 2.286 369 I HA -0.237 3.933 4.170 0.000 0.000 0.248 369 I C 1.598 177.616 176.117 -0.166 0.000 1.115 369 I CA 0.672 61.812 61.300 -0.267 0.000 1.392 369 I CB -0.286 37.532 38.000 -0.303 0.000 1.065 369 I HN 0.141 nan 8.210 nan 0.000 0.418 370 F N 0.822 120.544 119.950 -0.381 0.000 2.134 370 F HA -0.162 4.365 4.527 0.000 0.000 0.299 370 F C 2.660 178.333 175.800 -0.213 0.000 1.097 370 F CA 1.204 58.820 58.000 -0.640 0.000 1.264 370 F CB -1.179 37.269 39.000 -0.920 0.000 1.001 370 F HN 0.035 nan 8.300 nan 0.000 0.479 371 R N 0.982 121.511 120.500 0.048 0.000 2.081 371 R HA -0.169 4.171 4.340 0.000 0.000 0.235 371 R C 2.120 178.469 176.300 0.083 0.000 1.131 371 R CA 1.609 57.753 56.100 0.073 0.000 0.960 371 R CB -0.205 30.097 30.300 0.003 0.000 0.856 371 R HN 0.201 nan 8.270 nan 0.000 0.436 372 K N -0.045 120.355 120.400 0.000 0.000 2.097 372 K HA -0.091 4.229 4.320 0.000 0.000 0.206 372 K C 2.040 178.649 176.600 0.016 0.000 1.049 372 K CA 1.469 57.775 56.287 0.032 0.000 0.933 372 K CB -0.048 32.409 32.500 -0.072 0.000 0.717 372 K HN 0.047 nan 8.250 nan 0.000 0.442 373 V N 1.409 121.247 119.914 -0.126 0.000 2.287 373 V HA -0.281 3.839 4.120 0.000 0.000 0.248 373 V C 2.296 178.443 176.094 0.089 0.000 1.053 373 V CA 1.719 63.862 62.300 -0.262 0.000 1.027 373 V CB -0.450 31.452 31.823 0.132 0.000 0.646 373 V HN 0.303 nan 8.190 nan 0.000 0.447 374 R N -1.207 119.465 120.500 0.286 0.000 2.081 374 R HA -0.178 4.163 4.340 0.000 0.000 0.235 374 R C 2.271 178.730 176.300 0.264 0.000 1.131 374 R CA 2.035 58.338 56.100 0.338 0.000 0.960 374 R CB -0.542 29.934 30.300 0.293 0.000 0.856 374 R HN 0.553 nan 8.270 nan 0.000 0.436 375 F N 1.649 121.644 119.950 0.076 0.000 2.126 375 F HA -0.285 4.242 4.527 0.000 0.000 0.299 375 F C 2.589 178.412 175.800 0.039 0.000 1.096 375 F CA 1.896 59.927 58.000 0.051 0.000 1.255 375 F CB -0.225 38.789 39.000 0.024 0.000 0.997 375 F HN 0.035 nan 8.300 nan 0.000 0.479 376 S N -0.652 115.041 115.700 -0.011 0.000 2.442 376 S HA -0.199 4.271 4.470 0.000 0.000 0.236 376 S C 1.509 175.952 174.600 -0.261 0.000 1.007 376 S CA 0.945 59.040 58.200 -0.175 0.000 0.965 376 S CB -1.035 62.063 63.200 -0.169 0.000 0.773 376 S HN 0.323 nan 8.310 nan 0.000 0.504 377 F N 1.586 121.513 119.950 -0.038 0.000 2.727 377 F HA 0.442 4.969 4.527 0.000 0.000 0.302 377 F C 1.956 177.721 175.800 -0.059 0.000 1.097 377 F CA -0.915 57.069 58.000 -0.026 0.000 1.330 377 F CB -0.311 38.701 39.000 0.019 0.000 1.084 377 F HN 0.273 nan 8.300 nan 0.000 0.578 378 E N 0.167 120.378 120.200 0.018 0.000 2.097 378 E HA -0.183 4.167 4.350 0.000 0.000 0.196 378 E C 0.600 177.187 176.600 -0.022 0.000 1.000 378 E CA 1.038 57.414 56.400 -0.040 0.000 0.804 378 E CB 0.105 29.678 29.700 -0.211 0.000 0.740 378 E HN 0.115 nan 8.360 nan 0.000 0.454 379 Q N 1.178 120.956 119.800 -0.037 0.000 2.314 379 Q HA 0.201 4.541 4.340 0.000 0.000 0.257 379 Q C -2.277 173.742 176.000 0.031 0.000 0.975 379 Q CA -2.113 53.683 55.803 -0.013 0.000 0.933 379 Q CB 1.095 29.814 28.738 -0.033 0.000 1.195 379 Q HN 0.135 nan 8.270 nan 0.000 0.426 380 P HA 0.105 nan 4.420 nan 0.000 0.268 380 P C -0.868 176.449 177.300 0.028 0.000 1.485 380 P CA 0.041 63.158 63.100 0.029 0.000 1.102 380 P CB 0.360 32.063 31.700 0.006 0.000 1.501 381 D N 2.663 123.093 120.400 0.050 0.000 2.233 381 D HA 0.416 5.056 4.640 0.000 0.000 0.240 381 D C 1.338 177.665 176.300 0.044 0.000 1.074 381 D CA 0.253 54.278 54.000 0.042 0.000 0.838 381 D CB 1.751 42.579 40.800 0.046 0.000 1.124 381 D HN 0.385 nan 8.370 nan 0.000 0.475 382 G N 3.149 111.965 108.800 0.026 0.000 2.536 382 G HA2 -0.310 3.650 3.960 0.000 0.000 0.280 382 G HA3 -0.310 3.650 3.960 0.000 0.000 0.280 382 G C 0.175 175.077 174.900 0.004 0.000 1.152 382 G CA 0.009 45.120 45.100 0.019 0.000 0.970 382 G HN 0.599 nan 8.290 nan 0.000 0.549 383 R N 1.547 122.045 120.500 -0.003 0.000 2.234 383 R HA 0.655 4.996 4.340 0.000 0.000 0.324 383 R C 0.691 176.957 176.300 -0.057 0.000 1.054 383 R CA 0.713 56.794 56.100 -0.032 0.000 0.912 383 R CB 0.556 30.832 30.300 -0.041 0.000 1.030 383 R HN 1.442 nan 8.270 nan 0.000 0.455 384 A N 4.850 127.630 122.820 -0.067 0.000 2.520 384 A HA 0.167 4.488 4.320 0.000 0.000 0.245 384 A C -0.527 176.943 177.584 -0.189 0.000 1.072 384 A CA 0.117 52.099 52.037 -0.091 0.000 0.761 384 A CB 0.192 19.152 19.000 -0.067 0.000 1.004 384 A HN 0.755 nan 8.150 nan 0.000 0.499 385 Q N 1.325 120.944 119.800 -0.302 0.000 2.340 385 Q HA 0.591 4.931 4.340 0.000 0.000 0.268 385 Q C -1.406 174.341 176.000 -0.421 0.000 1.031 385 Q CA -0.617 54.850 55.803 -0.560 0.000 0.804 385 Q CB 2.097 30.082 28.738 -1.256 0.000 1.286 385 Q HN 0.666 nan 8.270 nan 0.000 0.448 386 M N 3.735 123.152 119.600 -0.304 0.000 2.297 386 M HA 0.254 4.734 4.480 0.000 0.000 0.241 386 M C -2.707 173.498 176.300 -0.159 0.000 1.106 386 M CA -1.841 53.380 55.300 -0.131 0.000 0.809 386 M CB 1.065 33.626 32.600 -0.066 0.000 2.236 386 M HN 0.194 nan 8.290 nan 0.000 0.362 387 P HA 0.290 nan 4.420 nan 0.000 0.271 387 P C -0.539 176.668 177.300 -0.155 0.000 1.220 387 P CA 0.090 62.955 63.100 -0.391 0.000 0.768 387 P CB 0.312 31.602 31.700 -0.682 0.000 0.848 388 T N -0.196 114.255 114.554 -0.173 0.000 2.922 388 T HA 0.350 4.700 4.350 0.000 0.000 0.285 388 T C 0.181 174.962 174.700 0.134 0.000 1.005 388 T CA -0.569 61.535 62.100 0.008 0.000 1.061 388 T CB 0.316 69.161 68.868 -0.038 0.000 1.007 388 T HN 0.248 nan 8.240 nan 0.000 0.502 389 T N 3.381 118.062 114.554 0.212 0.000 2.771 389 T HA 0.430 4.780 4.350 0.000 0.000 0.291 389 T C -0.270 174.503 174.700 0.121 0.000 0.954 389 T CA -0.672 61.560 62.100 0.220 0.000 1.045 389 T CB 0.639 69.650 68.868 0.239 0.000 0.917 389 T HN 0.615 nan 8.240 nan 0.000 0.484 390 E N 1.627 121.888 120.200 0.102 0.000 2.343 390 E HA 0.374 4.724 4.350 0.000 0.000 0.270 390 E C -0.113 176.525 176.600 0.063 0.000 0.895 390 E CA -1.071 55.363 56.400 0.056 0.000 0.767 390 E CB 1.670 31.378 29.700 0.014 0.000 1.248 390 E HN 0.532 nan 8.360 nan 0.000 0.440 391 R N 0.499 121.020 120.500 0.036 0.000 3.225 391 R HA -0.162 4.179 4.340 0.000 0.000 0.245 391 R C -0.761 175.583 176.300 0.073 0.000 0.928 391 R CA 0.048 56.164 56.100 0.026 0.000 0.632 391 R CB -1.467 28.819 30.300 -0.023 0.000 1.038 391 R HN 0.236 nan 8.270 nan 0.000 0.461 392 V N 1.576 121.540 119.914 0.083 0.000 2.427 392 V HA 0.079 4.199 4.120 0.000 0.000 0.268 392 V C 1.468 177.612 176.094 0.083 0.000 1.046 392 V CA 0.887 63.250 62.300 0.105 0.000 0.970 392 V CB 1.326 33.205 31.823 0.094 0.000 1.001 392 V HN 0.486 nan 8.190 nan 0.000 0.476 393 T N 2.036 116.656 114.554 0.110 0.000 3.252 393 T HA 0.389 4.740 4.350 0.000 0.000 0.286 393 T C 0.100 174.822 174.700 0.037 0.000 1.013 393 T CA -0.343 61.797 62.100 0.066 0.000 0.914 393 T CB -0.269 68.655 68.868 0.094 0.000 1.131 393 T HN 0.297 nan 8.240 nan 0.000 0.529 394 L N 2.896 124.145 121.223 0.043 0.000 2.462 394 L HA 0.239 4.580 4.340 0.000 0.000 0.272 394 L C 1.857 178.727 176.870 0.001 0.000 1.166 394 L CA -0.082 54.766 54.840 0.013 0.000 0.880 394 L CB 0.610 42.687 42.059 0.030 0.000 1.142 394 L HN 0.435 nan 8.230 nan 0.000 0.473 395 T N -0.375 114.172 114.554 -0.012 0.000 3.037 395 T HA 0.190 4.540 4.350 0.000 0.000 0.251 395 T C 0.880 175.586 174.700 0.009 0.000 1.079 395 T CA -0.073 62.023 62.100 -0.007 0.000 1.067 395 T CB 0.323 69.181 68.868 -0.015 0.000 0.948 395 T HN 0.508 nan 8.240 nan 0.000 0.496 396 R N -0.696 119.813 120.500 0.015 0.000 2.930 396 R HA 0.673 5.013 4.340 0.000 0.000 0.257 396 R C -1.039 175.291 176.300 0.050 0.000 1.107 396 R CA -0.955 55.170 56.100 0.041 0.000 0.999 396 R CB 1.245 31.576 30.300 0.052 0.000 1.209 396 R HN 0.114 nan 8.270 nan 0.000 0.486 397 C N 1.712 121.061 119.300 0.083 0.000 2.499 397 C HA 0.273 4.733 4.460 0.000 0.000 0.386 397 C C -0.275 174.783 174.990 0.113 0.000 1.293 397 C CA -0.436 58.602 59.018 0.034 0.000 1.884 397 C CB -0.799 26.989 27.740 0.080 0.000 2.509 397 C HN 0.480 nan 8.230 nan 0.000 0.566 398 F N 4.893 124.721 119.950 -0.204 0.000 2.335 398 F HA 0.443 4.970 4.527 0.000 0.000 0.365 398 F C -0.555 175.047 175.800 -0.330 0.000 1.122 398 F CA -1.383 56.517 58.000 -0.166 0.000 1.151 398 F CB -0.389 38.529 39.000 -0.136 0.000 1.282 398 F HN 0.576 nan 8.300 nan 0.000 0.513 399 Y N 5.829 126.013 120.300 -0.193 0.000 2.320 399 Y HA 0.216 4.767 4.550 0.000 0.000 0.334 399 Y C 0.894 176.392 175.900 -0.670 0.000 1.055 399 Y CA -0.809 56.910 58.100 -0.635 0.000 1.143 399 Y CB 1.287 39.134 38.460 -1.021 0.000 1.193 399 Y HN 0.353 nan 8.280 nan 0.000 0.477 400 L N 2.798 123.687 121.223 -0.557 0.000 2.291 400 L HA -0.037 4.304 4.340 0.000 0.000 0.214 400 L C 0.422 177.299 176.870 0.012 0.000 1.120 400 L CA 0.742 55.389 54.840 -0.321 0.000 0.799 400 L CB -1.238 40.639 42.059 -0.303 0.000 0.925 400 L HN 0.738 nan 8.230 nan 0.000 0.446 401 F N 0.114 120.082 119.950 0.031 0.000 2.738 401 F HA -0.190 4.337 4.527 0.000 0.000 0.232 401 F C -1.559 174.328 175.800 0.146 0.000 1.025 401 F CA -0.827 57.207 58.000 0.057 0.000 0.895 401 F CB -1.945 37.043 39.000 -0.020 0.000 0.839 401 F HN 0.176 nan 8.300 nan 0.000 0.850 402 P HA 0.273 nan 4.420 nan 0.000 0.268 402 P C 1.077 178.485 177.300 0.179 0.000 1.204 402 P CA 1.400 64.589 63.100 0.148 0.000 0.768 402 P CB 1.348 33.083 31.700 0.059 0.000 0.842 403 G N 1.597 110.447 108.800 0.084 0.000 2.232 403 G HA2 -0.166 3.794 3.960 0.000 0.000 0.226 403 G HA3 -0.166 3.794 3.960 0.000 0.000 0.226 403 G C 0.023 174.778 174.900 -0.242 0.000 0.996 403 G CA -0.041 45.017 45.100 -0.071 0.000 0.626 403 G HN 0.684 nan 8.290 nan 0.000 0.509 404 H N 0.000 119.111 119.070 0.069 0.000 2.539 404 H HA 0.000 4.556 4.556 0.000 0.000 0.296 404 H CA 0.000 56.076 56.048 0.047 0.000 1.023 404 H CB 0.000 29.776 29.762 0.024 0.000 1.292 404 H HN 0.000 nan 8.280 nan 0.000 0.496