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 1czg_1_D DATA FIRST_RESID 401 DATA SEQUENCE TPDcVTGKVE YTKYNDDDTF TVKVGDKELF TNRWNLQSLL LSAQITGMTV DATA SEQUENCE TIKTNAcHNG GTFSEVIFR 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 401 T HA 0.000 nan 4.350 nan 0.000 0.000 401 T C 0.000 174.689 174.700 -0.019 0.000 0.000 401 T CA 0.000 62.093 62.100 -0.011 0.000 0.000 401 T CB 0.000 68.863 68.868 -0.009 0.000 0.000 402 P HA 0.400 nan 4.420 nan 0.000 0.274 402 P C -0.837 176.438 177.300 -0.042 0.000 1.231 402 P CA -0.313 62.771 63.100 -0.027 0.000 0.790 402 P CB 0.625 32.313 31.700 -0.021 0.000 0.951 403 D N 0.435 120.807 120.400 -0.046 0.000 2.414 403 D HA 0.030 4.665 4.640 -0.008 0.000 0.242 403 D C 0.875 177.133 176.300 -0.069 0.000 1.129 403 D CA -0.108 53.853 54.000 -0.064 0.000 0.885 403 D CB 0.549 41.314 40.800 -0.059 0.000 1.198 403 D HN 0.359 nan 8.370 nan 0.000 0.437 404 c N 2.077 120.619 118.600 -0.096 0.000 2.403 404 c HA 0.404 4.969 4.570 -0.008 0.000 0.380 404 c C -0.098 173.929 174.090 -0.105 0.000 1.490 404 c CA 0.395 56.665 56.329 -0.099 0.000 2.457 404 c CB 0.006 42.440 42.510 -0.127 0.000 2.341 404 c HN 0.517 nan 8.230 nan 0.000 0.626 405 V N -0.364 119.467 119.914 -0.138 0.000 3.049 405 V HA 0.736 4.851 4.120 -0.008 0.000 0.309 405 V C -0.900 175.108 176.094 -0.143 0.000 1.148 405 V CA -0.106 62.116 62.300 -0.130 0.000 0.990 405 V CB 1.195 32.933 31.823 -0.143 0.000 1.039 405 V HN 0.320 nan 8.190 nan 0.000 0.430 406 T N 1.611 116.097 114.554 -0.113 0.000 2.886 406 T HA 0.963 5.309 4.350 -0.008 0.000 0.292 406 T C 0.066 174.713 174.700 -0.089 0.000 1.012 406 T CA 0.156 62.192 62.100 -0.107 0.000 0.982 406 T CB 1.423 70.241 68.868 -0.083 0.000 1.018 406 T HN 1.874 nan 8.240 nan 0.000 0.451 407 G N 1.917 110.664 108.800 -0.089 0.000 2.343 407 G HA2 0.312 4.267 3.960 -0.008 0.000 0.289 407 G HA3 0.312 4.267 3.960 -0.008 0.000 0.289 407 G C -1.890 172.972 174.900 -0.063 0.000 1.295 407 G CA -0.995 44.065 45.100 -0.067 0.000 0.869 407 G HN 0.642 nan 8.290 nan 0.000 0.522 408 K N -0.382 119.992 120.400 -0.044 0.000 2.118 408 K HA 0.528 4.843 4.320 -0.008 0.000 0.264 408 K C -0.040 176.533 176.600 -0.046 0.000 1.000 408 K CA -0.612 55.658 56.287 -0.029 0.000 0.929 408 K CB 2.139 34.634 32.500 -0.009 0.000 1.021 408 K HN 0.234 nan 8.250 nan 0.000 0.463 409 V N 3.224 123.121 119.914 -0.029 0.000 2.397 409 V HA -0.050 4.065 4.120 -0.008 0.000 0.262 409 V C 1.688 177.758 176.094 -0.039 0.000 1.047 409 V CA 0.373 62.644 62.300 -0.048 0.000 1.003 409 V CB 0.310 32.135 31.823 0.004 0.000 1.037 409 V HN 0.882 nan 8.190 nan 0.000 0.480 410 E N 5.197 125.341 120.200 -0.093 0.000 2.031 410 E HA -0.117 4.228 4.350 -0.008 0.000 0.193 410 E C 0.170 176.810 176.600 0.066 0.000 0.994 410 E CA 1.567 57.945 56.400 -0.037 0.000 0.800 410 E CB 0.231 29.878 29.700 -0.088 0.000 0.752 410 E HN 0.826 nan 8.360 nan 0.000 0.447 411 Y N -2.401 117.893 120.300 -0.009 0.000 2.677 411 Y HA 0.470 5.021 4.550 0.001 0.000 0.334 411 Y C -1.029 174.842 175.900 -0.048 0.000 1.196 411 Y CA -0.802 57.288 58.100 -0.016 0.000 1.059 411 Y CB 0.955 39.402 38.460 -0.022 0.000 1.315 411 Y HN -0.097 nan 8.280 nan 0.000 0.455 412 T N -0.385 114.264 114.554 0.159 0.000 2.916 412 T HA 0.689 5.035 4.350 -0.008 0.000 0.292 412 T C -1.402 173.245 174.700 -0.089 0.000 1.055 412 T CA -0.998 61.042 62.100 -0.101 0.000 1.009 412 T CB 2.369 71.151 68.868 -0.143 0.000 1.118 412 T HN 0.919 nan 8.240 nan 0.000 0.497 413 K N 1.147 121.317 120.400 -0.383 0.000 2.535 413 K HA 0.400 4.716 4.320 -0.008 0.000 0.250 413 K C -1.999 174.435 176.600 -0.277 0.000 0.948 413 K CA -0.876 55.298 56.287 -0.188 0.000 0.796 413 K CB 2.048 34.530 32.500 -0.030 0.000 1.216 413 K HN 0.748 nan 8.250 nan 0.000 0.432 414 Y N 3.976 124.227 120.300 -0.081 0.000 2.313 414 Y HA 0.326 4.870 4.550 -0.010 0.000 0.332 414 Y C -0.538 175.386 175.900 0.039 0.000 1.071 414 Y CA -0.194 57.965 58.100 0.098 0.000 1.169 414 Y CB 0.828 39.393 38.460 0.175 0.000 1.192 414 Y HN 0.566 nan 8.280 nan 0.000 0.487 415 N N 4.355 122.942 118.700 -0.187 0.000 2.466 415 N HA 0.050 4.785 4.740 -0.008 0.000 0.294 415 N C 0.421 175.939 175.510 0.013 0.000 1.129 415 N CA -0.251 52.758 53.050 -0.068 0.000 0.931 415 N CB 1.427 39.829 38.487 -0.141 0.000 1.193 415 N HN 0.883 nan 8.380 nan 0.000 0.500 416 D N 0.493 120.929 120.400 0.060 0.000 2.170 416 D HA -0.234 4.402 4.640 -0.008 0.000 0.193 416 D C 0.703 177.046 176.300 0.072 0.000 1.004 416 D CA 1.610 55.661 54.000 0.086 0.000 0.860 416 D CB 0.137 40.960 40.800 0.040 0.000 0.931 416 D HN 0.629 nan 8.370 nan 0.000 0.448 417 D N -1.275 119.126 120.400 0.002 0.000 2.349 417 D HA -0.062 4.573 4.640 -0.008 0.000 0.224 417 D C 0.145 176.463 176.300 0.030 0.000 1.029 417 D CA 0.470 54.473 54.000 0.005 0.000 0.879 417 D CB -0.099 40.672 40.800 -0.049 0.000 0.906 417 D HN 0.298 nan 8.370 nan 0.000 0.528 418 D N -0.569 119.820 120.400 -0.018 0.000 2.981 418 D HA -0.143 4.492 4.640 -0.008 0.000 0.203 418 D C 0.094 176.300 176.300 -0.156 0.000 1.049 418 D CA 1.312 55.270 54.000 -0.070 0.000 1.003 418 D CB -2.015 38.973 40.800 0.313 0.000 1.085 418 D HN 0.554 nan 8.370 nan 0.000 0.432 419 T N -2.014 112.458 114.554 -0.136 0.000 2.816 419 T HA 0.555 4.901 4.350 -0.008 0.000 0.282 419 T C -0.083 174.580 174.700 -0.061 0.000 0.993 419 T CA -0.633 61.460 62.100 -0.013 0.000 0.994 419 T CB 1.736 70.614 68.868 0.017 0.000 1.025 419 T HN 0.049 nan 8.240 nan 0.000 0.529 420 F N 0.249 120.145 119.950 -0.091 0.000 2.529 420 F HA 0.551 5.074 4.527 -0.007 0.000 0.320 420 F C -0.256 175.602 175.800 0.097 0.000 1.118 420 F CA -0.574 57.384 58.000 -0.069 0.000 0.915 420 F CB 2.195 41.161 39.000 -0.055 0.000 1.161 420 F HN 0.724 nan 8.300 nan 0.000 0.445 421 T N 5.179 119.585 114.554 -0.246 0.000 2.823 421 T HA 0.632 4.978 4.350 -0.008 0.000 0.279 421 T C -1.329 173.254 174.700 -0.195 0.000 0.998 421 T CA -0.541 61.523 62.100 -0.061 0.000 0.994 421 T CB 1.670 70.534 68.868 -0.006 0.000 0.960 421 T HN 0.469 nan 8.240 nan 0.000 0.448 422 V N 2.878 122.776 119.914 -0.027 0.000 2.876 422 V HA 0.798 4.913 4.120 -0.008 0.000 0.312 422 V C -1.380 174.558 176.094 -0.260 0.000 1.085 422 V CA -0.944 61.274 62.300 -0.137 0.000 0.945 422 V CB 2.230 34.056 31.823 0.004 0.000 1.017 422 V HN 0.729 nan 8.190 nan 0.000 0.428 423 K N 4.529 124.639 120.400 -0.484 0.000 2.449 423 K HA 0.717 5.032 4.320 -0.008 0.000 0.257 423 K C -1.786 174.604 176.600 -0.350 0.000 0.989 423 K CA -0.289 55.668 56.287 -0.550 0.000 0.916 423 K CB 1.374 33.132 32.500 -1.236 0.000 1.136 423 K HN 0.462 nan 8.250 nan 0.000 0.439 424 V N 4.052 123.819 119.914 -0.244 0.000 2.588 424 V HA 0.730 4.845 4.120 -0.008 0.000 0.304 424 V C 0.850 176.857 176.094 -0.145 0.000 1.042 424 V CA 0.023 62.211 62.300 -0.186 0.000 0.877 424 V CB 1.009 32.710 31.823 -0.205 0.000 0.996 424 V HN 1.007 nan 8.190 nan 0.000 0.425 425 G N 4.287 113.023 108.800 -0.107 0.000 2.591 425 G HA2 -0.285 3.670 3.960 -0.008 0.000 0.298 425 G HA3 -0.285 3.670 3.960 -0.008 0.000 0.298 425 G C 0.440 175.302 174.900 -0.063 0.000 1.195 425 G CA 0.679 45.733 45.100 -0.077 0.000 0.989 425 G HN 1.034 nan 8.290 nan 0.000 0.551 426 D N 0.580 120.949 120.400 -0.052 0.000 2.431 426 D HA 0.200 4.835 4.640 -0.008 0.000 0.213 426 D C 0.385 176.668 176.300 -0.028 0.000 1.130 426 D CA 0.243 54.226 54.000 -0.029 0.000 0.834 426 D CB 0.288 41.079 40.800 -0.014 0.000 0.985 426 D HN 0.345 nan 8.370 nan 0.000 0.504 427 K N 0.962 121.327 120.400 -0.057 0.000 2.156 427 K HA 0.377 4.692 4.320 -0.008 0.000 0.254 427 K C -0.478 176.080 176.600 -0.071 0.000 0.950 427 K CA -0.525 55.732 56.287 -0.050 0.000 0.849 427 K CB 2.489 34.945 32.500 -0.074 0.000 1.100 427 K HN 0.117 nan 8.250 nan 0.000 0.434 428 E N 3.571 123.759 120.200 -0.020 0.000 2.145 428 E HA 0.348 4.693 4.350 -0.008 0.000 0.262 428 E C -1.162 175.470 176.600 0.053 0.000 0.883 428 E CA -0.410 55.984 56.400 -0.009 0.000 0.748 428 E CB 0.639 30.370 29.700 0.053 0.000 1.140 428 E HN 0.382 nan 8.360 nan 0.000 0.417 429 L N 4.600 125.860 121.223 0.062 0.000 2.341 429 L HA 0.644 4.979 4.340 -0.008 0.000 0.267 429 L C -0.572 176.522 176.870 0.373 0.000 1.009 429 L CA -1.256 53.688 54.840 0.172 0.000 0.819 429 L CB 1.311 43.426 42.059 0.093 0.000 1.323 429 L HN 0.537 nan 8.230 nan 0.000 0.425 430 F N -0.848 119.233 119.950 0.218 0.000 2.593 430 F HA 0.867 5.390 4.527 -0.007 0.000 0.320 430 F C -0.480 175.189 175.800 -0.218 0.000 1.060 430 F CA -0.629 57.416 58.000 0.075 0.000 0.940 430 F CB 2.025 41.033 39.000 0.013 0.000 1.268 430 F HN 0.355 nan 8.300 nan 0.000 0.475 431 T N 1.011 115.434 114.554 -0.220 0.000 2.906 431 T HA 0.343 4.688 4.350 -0.008 0.000 0.295 431 T C -0.319 174.376 174.700 -0.009 0.000 1.061 431 T CA -0.567 61.218 62.100 -0.525 0.000 1.000 431 T CB 1.186 69.448 68.868 -1.010 0.000 1.103 431 T HN 0.917 nan 8.240 nan 0.000 0.486 432 N N 1.867 120.559 118.700 -0.014 0.000 2.187 432 N HA 0.095 4.830 4.740 -0.008 0.000 0.212 432 N C -0.332 175.265 175.510 0.145 0.000 1.152 432 N CA -0.464 52.664 53.050 0.131 0.000 0.872 432 N CB 0.279 38.846 38.487 0.133 0.000 1.025 432 N HN 0.264 nan 8.380 nan 0.000 0.514 433 R N 0.578 121.120 120.500 0.071 0.000 2.234 433 R HA 0.110 4.446 4.340 -0.008 0.000 0.324 433 R C 0.331 176.784 176.300 0.254 0.000 1.054 433 R CA -0.579 55.591 56.100 0.116 0.000 0.912 433 R CB 0.075 30.397 30.300 0.036 0.000 1.030 433 R HN 0.177 nan 8.270 nan 0.000 0.455 434 W N 2.524 123.803 121.300 -0.035 0.000 2.355 434 W HA -0.097 4.559 4.660 -0.006 0.000 0.309 434 W C 1.499 177.984 176.519 -0.056 0.000 1.206 434 W CA 0.795 58.116 57.345 -0.040 0.000 1.284 434 W CB -0.402 29.048 29.460 -0.016 0.000 1.145 434 W HN 0.561 nan 8.180 nan 0.000 0.502 435 N N 0.205 119.032 118.700 0.213 0.000 2.258 435 N HA -0.178 4.558 4.740 -0.008 0.000 0.187 435 N C 1.705 177.233 175.510 0.029 0.000 1.012 435 N CA 1.495 54.602 53.050 0.095 0.000 0.870 435 N CB -0.896 37.643 38.487 0.086 0.000 0.977 435 N HN 0.247 nan 8.380 nan 0.000 0.434 436 L N 1.177 122.426 121.223 0.044 0.000 2.376 436 L HA -0.119 4.217 4.340 -0.008 0.000 0.219 436 L C 2.359 179.179 176.870 -0.085 0.000 1.133 436 L CA 0.607 55.486 54.840 0.065 0.000 0.816 436 L CB -0.237 41.904 42.059 0.136 0.000 0.933 436 L HN 0.188 nan 8.230 nan 0.000 0.449 437 Q N -0.194 119.395 119.800 -0.352 0.000 1.993 437 Q HA -0.208 4.127 4.340 -0.008 0.000 0.202 437 Q C 2.466 178.137 176.000 -0.549 0.000 0.984 437 Q CA 2.142 57.400 55.803 -0.907 0.000 0.837 437 Q CB -0.260 27.884 28.738 -0.990 0.000 0.902 437 Q HN 0.585 nan 8.270 nan 0.000 0.423 438 S N 0.691 116.213 115.700 -0.297 0.000 2.402 438 S HA -0.069 4.397 4.470 -0.008 0.000 0.229 438 S C 2.040 176.589 174.600 -0.086 0.000 1.021 438 S CA 0.636 58.741 58.200 -0.159 0.000 0.974 438 S CB -0.488 62.641 63.200 -0.118 0.000 0.800 438 S HN 0.247 nan 8.310 nan 0.000 0.484 439 L N 0.650 121.829 121.223 -0.074 0.000 2.017 439 L HA -0.030 4.305 4.340 -0.008 0.000 0.208 439 L C 2.665 179.583 176.870 0.080 0.000 1.073 439 L CA 1.282 56.077 54.840 -0.075 0.000 0.745 439 L CB -0.698 41.313 42.059 -0.080 0.000 0.894 439 L HN 0.312 nan 8.230 nan 0.000 0.432 440 L N -0.747 120.599 121.223 0.206 0.000 2.141 440 L HA -0.219 4.116 4.340 -0.008 0.000 0.209 440 L C 2.516 179.548 176.870 0.269 0.000 1.094 440 L CA 0.628 55.672 54.840 0.341 0.000 0.763 440 L CB -0.335 41.989 42.059 0.442 0.000 0.908 440 L HN 0.237 nan 8.230 nan 0.000 0.437 441 L N -0.856 120.484 121.223 0.194 0.000 2.056 441 L HA -0.146 4.190 4.340 -0.008 0.000 0.207 441 L C 2.595 179.531 176.870 0.110 0.000 1.078 441 L CA 1.637 56.585 54.840 0.180 0.000 0.749 441 L CB -0.382 41.759 42.059 0.137 0.000 0.901 441 L HN 0.081 nan 8.230 nan 0.000 0.433 442 S N -0.097 115.639 115.700 0.060 0.000 2.370 442 S HA -0.196 4.269 4.470 -0.008 0.000 0.226 442 S C 2.120 176.754 174.600 0.056 0.000 1.033 442 S CA 1.149 59.366 58.200 0.027 0.000 1.011 442 S CB -0.686 62.494 63.200 -0.033 0.000 0.852 442 S HN 0.657 nan 8.310 nan 0.000 0.457 443 A N 1.349 124.235 122.820 0.109 0.000 1.883 443 A HA -0.241 4.074 4.320 -0.008 0.000 0.217 443 A C 2.148 179.806 177.584 0.124 0.000 1.186 443 A CA 1.924 54.063 52.037 0.170 0.000 0.624 443 A CB -0.807 18.399 19.000 0.342 0.000 0.822 443 A HN 0.580 nan 8.150 nan 0.000 0.444 444 Q N -0.389 119.487 119.800 0.126 0.000 2.020 444 Q HA -0.151 4.184 4.340 -0.008 0.000 0.202 444 Q C 2.037 178.082 176.000 0.075 0.000 0.982 444 Q CA 1.860 57.722 55.803 0.098 0.000 0.838 444 Q CB -0.268 28.541 28.738 0.118 0.000 0.899 444 Q HN 0.688 nan 8.270 nan 0.000 0.423 445 I N 0.812 121.426 120.570 0.072 0.000 2.208 445 I HA -0.252 3.913 4.170 -0.008 0.000 0.245 445 I C 2.269 178.411 176.117 0.041 0.000 1.097 445 I CA 1.748 63.079 61.300 0.053 0.000 1.363 445 I CB -0.405 37.621 38.000 0.045 0.000 1.051 445 I HN 0.436 nan 8.210 nan 0.000 0.413 446 T N -1.855 112.724 114.554 0.042 0.000 3.129 446 T HA 0.236 4.581 4.350 -0.008 0.000 0.251 446 T C 1.399 176.121 174.700 0.037 0.000 1.117 446 T CA 0.347 62.467 62.100 0.033 0.000 1.034 446 T CB 0.099 68.983 68.868 0.027 0.000 0.968 446 T HN 0.556 nan 8.240 nan 0.000 0.526 447 G N 1.923 110.750 108.800 0.044 0.000 2.246 447 G HA2 -0.262 3.694 3.960 -0.008 0.000 0.273 447 G HA3 -0.262 3.694 3.960 -0.008 0.000 0.273 447 G C -0.006 174.920 174.900 0.043 0.000 1.055 447 G CA 0.244 45.368 45.100 0.039 0.000 0.851 447 G HN 0.603 nan 8.290 nan 0.000 0.500 448 M N 0.259 119.898 119.600 0.064 0.000 2.240 448 M HA 0.304 4.779 4.480 -0.008 0.000 0.333 448 M C 0.828 177.161 176.300 0.055 0.000 1.110 448 M CA 0.470 55.816 55.300 0.077 0.000 1.173 448 M CB 0.531 33.216 32.600 0.142 0.000 1.458 448 M HN 0.116 nan 8.290 nan 0.000 0.458 449 T N 2.361 116.938 114.554 0.038 0.000 2.806 449 T HA 0.508 4.853 4.350 -0.008 0.000 0.290 449 T C -0.447 174.239 174.700 -0.023 0.000 0.966 449 T CA -0.746 61.354 62.100 -0.001 0.000 1.060 449 T CB 0.682 69.545 68.868 -0.009 0.000 0.927 449 T HN 0.549 nan 8.240 nan 0.000 0.485 450 V N 1.246 121.110 119.914 -0.084 0.000 2.914 450 V HA 0.869 4.984 4.120 -0.008 0.000 0.314 450 V C -0.377 175.594 176.094 -0.206 0.000 1.084 450 V CA -0.695 61.491 62.300 -0.190 0.000 0.963 450 V CB 2.221 33.876 31.823 -0.280 0.000 1.025 450 V HN 0.752 nan 8.190 nan 0.000 0.432 451 T N 5.129 119.536 114.554 -0.245 0.000 2.792 451 T HA 0.665 5.010 4.350 -0.008 0.000 0.280 451 T C -0.345 174.188 174.700 -0.279 0.000 0.990 451 T CA -0.122 61.849 62.100 -0.214 0.000 0.960 451 T CB 1.034 69.812 68.868 -0.150 0.000 0.939 451 T HN 0.665 nan 8.240 nan 0.000 0.439 452 I N 3.491 123.881 120.570 -0.300 0.000 2.336 452 I HA 0.391 4.556 4.170 -0.008 0.000 0.292 452 I C 0.117 176.093 176.117 -0.234 0.000 0.991 452 I CA -0.806 60.269 61.300 -0.375 0.000 1.227 452 I CB 1.374 39.004 38.000 -0.616 0.000 1.366 452 I HN 0.335 nan 8.210 nan 0.000 0.466 453 K N 4.299 124.607 120.400 -0.153 0.000 2.274 453 K HA 0.680 4.996 4.320 -0.008 0.000 0.262 453 K C -0.543 176.031 176.600 -0.042 0.000 0.961 453 K CA -0.549 55.687 56.287 -0.085 0.000 0.833 453 K CB 2.169 34.636 32.500 -0.055 0.000 1.102 453 K HN 0.555 nan 8.250 nan 0.000 0.436 454 T N 0.701 115.225 114.554 -0.048 0.000 2.893 454 T HA 0.161 4.506 4.350 -0.008 0.000 0.337 454 T C -0.317 174.358 174.700 -0.042 0.000 1.587 454 T CA -0.677 61.405 62.100 -0.030 0.000 1.066 454 T CB 1.095 69.951 68.868 -0.020 0.000 1.414 454 T HN 0.685 nan 8.240 nan 0.000 0.488 455 N N 1.167 119.849 118.700 -0.030 0.000 2.300 455 N HA 0.169 4.904 4.740 -0.008 0.000 0.179 455 N C 1.049 176.550 175.510 -0.014 0.000 1.016 455 N CA 0.526 53.568 53.050 -0.014 0.000 0.876 455 N CB 0.142 38.628 38.487 -0.001 0.000 0.979 455 N HN 0.614 nan 8.380 nan 0.000 0.432 456 A N 0.767 123.546 122.820 -0.068 0.000 3.118 456 A HA 0.160 4.476 4.320 -0.008 0.000 0.256 456 A C -0.021 177.318 177.584 -0.408 0.000 1.667 456 A CA -0.264 51.669 52.037 -0.173 0.000 1.338 456 A CB -0.693 18.186 19.000 -0.202 0.000 1.127 456 A HN 0.405 nan 8.150 nan 0.000 0.634 457 c N 3.285 121.787 118.600 -0.163 0.000 2.518 457 c HA 0.573 5.138 4.570 -0.008 0.000 0.456 457 c C 0.001 174.056 174.090 -0.059 0.000 1.016 457 c CA -0.138 56.108 56.329 -0.138 0.000 1.210 457 c CB -2.506 39.971 42.510 -0.055 0.000 1.542 457 c HN 0.864 nan 8.230 nan 0.000 0.545 458 H N 0.898 119.968 119.070 -0.001 0.000 3.024 458 H HA 0.386 4.937 4.556 -0.009 0.000 0.324 458 H C -0.869 174.476 175.328 0.028 0.000 1.347 458 H CA -0.920 55.134 56.048 0.010 0.000 1.182 458 H CB -0.309 29.462 29.762 0.015 0.000 1.889 458 H HN 0.180 nan 8.280 nan 0.000 0.528 459 N N 0.666 119.491 118.700 0.210 0.000 2.357 459 N HA 0.253 4.989 4.740 -0.008 0.000 0.257 459 N C 1.329 177.010 175.510 0.285 0.000 1.250 459 N CA 2.250 55.404 53.050 0.173 0.000 0.862 459 N CB 0.711 39.276 38.487 0.130 0.000 1.066 459 N HN 1.158 nan 8.380 nan 0.000 0.468 460 G N 0.709 109.644 108.800 0.225 0.000 2.175 460 G HA2 -0.213 3.742 3.960 -0.008 0.000 0.244 460 G HA3 -0.213 3.742 3.960 -0.008 0.000 0.244 460 G C 0.535 175.620 174.900 0.309 0.000 0.982 460 G CA 0.080 45.366 45.100 0.310 0.000 0.641 460 G HN 0.873 nan 8.290 nan 0.000 0.527 461 G N -0.348 108.450 108.800 -0.003 0.000 2.527 461 G HA2 0.539 4.494 3.960 -0.008 0.000 0.248 461 G HA3 0.539 4.494 3.960 -0.008 0.000 0.248 461 G C 0.270 174.983 174.900 -0.312 0.000 1.231 461 G CA 1.051 45.964 45.100 -0.312 0.000 0.838 461 G HN 0.802 nan 8.290 nan 0.000 0.570 462 T N -0.321 113.949 114.554 -0.473 0.000 2.881 462 T HA 0.721 5.066 4.350 -0.008 0.000 0.278 462 T C -0.676 173.857 174.700 -0.278 0.000 0.982 462 T CA -0.446 61.186 62.100 -0.780 0.000 0.989 462 T CB 0.411 68.795 68.868 -0.806 0.000 1.058 462 T HN 0.934 nan 8.240 nan 0.000 0.529 463 F N -0.287 119.446 119.950 -0.361 0.000 2.741 463 F HA 0.608 5.129 4.527 -0.009 0.000 0.311 463 F C -0.034 175.687 175.800 -0.132 0.000 1.149 463 F CA -0.405 57.472 58.000 -0.204 0.000 0.930 463 F CB 1.049 39.944 39.000 -0.175 0.000 1.312 463 F HN 0.454 nan 8.300 nan 0.000 0.450 464 S N -1.608 114.117 115.700 0.042 0.000 2.904 464 S HA 0.353 4.818 4.470 -0.008 0.000 0.260 464 S C -0.799 173.881 174.600 0.133 0.000 1.000 464 S CA -0.356 57.837 58.200 -0.011 0.000 1.274 464 S CB -0.295 62.867 63.200 -0.064 0.000 1.196 464 S HN 0.695 nan 8.310 nan 0.000 0.678 465 E N 1.223 121.548 120.200 0.208 0.000 2.199 465 E HA 0.693 5.038 4.350 -0.008 0.000 0.265 465 E C -1.473 175.158 176.600 0.051 0.000 0.882 465 E CA -0.822 55.642 56.400 0.106 0.000 0.759 465 E CB 2.452 32.178 29.700 0.044 0.000 1.148 465 E HN 0.198 nan 8.360 nan 0.000 0.412 466 V N 3.747 123.642 119.914 -0.032 0.000 2.888 466 V HA 0.469 4.584 4.120 -0.008 0.000 0.309 466 V C -0.592 175.293 176.094 -0.348 0.000 1.114 466 V CA -0.765 61.374 62.300 -0.268 0.000 0.940 466 V CB 2.031 33.604 31.823 -0.417 0.000 1.021 466 V HN 0.606 nan 8.190 nan 0.000 0.426 467 I N 3.570 123.892 120.570 -0.413 0.000 2.406 467 I HA 0.518 4.683 4.170 -0.008 0.000 0.290 467 I C -1.312 174.590 176.117 -0.357 0.000 0.999 467 I CA -0.254 60.895 61.300 -0.252 0.000 1.124 467 I CB 1.657 39.586 38.000 -0.118 0.000 1.289 467 I HN 0.446 nan 8.210 nan 0.000 0.441 468 F N 5.729 125.677 119.950 -0.002 0.000 2.411 468 F HA 0.576 5.098 4.527 -0.009 0.000 0.352 468 F C 0.563 176.361 175.800 -0.003 0.000 1.123 468 F CA -0.557 57.442 58.000 -0.002 0.000 1.044 468 F CB 0.959 39.964 39.000 0.007 0.000 1.135 468 F HN 0.307 nan 8.300 nan 0.000 0.461 469 R N 0.000 120.584 120.500 0.140 0.000 2.786 469 R HA 0.000 4.335 4.340 -0.008 0.000 0.208 469 R CA 0.000 56.152 56.100 0.087 0.000 0.921 469 R CB 0.000 30.323 30.300 0.038 0.000 0.687 469 R HN 0.000 nan 8.270 nan 0.000 0.535