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 2pmz_1_Y DATA FIRST_RESID 1 DATA SEQUENCE MLIPIRCFTc GSLIADKWQS FITRVNAGEN PGKVLDDLGV KRYCcRRMLL DATA SEQUENCE SHVDIINEVI HYTR 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.316 176.300 0.027 0.000 1.140 1 M CA 0.000 55.324 55.300 0.039 0.000 0.988 1 M CB 0.000 32.617 32.600 0.028 0.000 1.302 2 L N 1.726 122.965 121.223 0.026 0.000 0.584 2 L HA -0.198 4.142 4.340 0.000 0.000 0.356 2 L C -0.651 176.083 176.870 -0.226 0.000 0.992 2 L CA -0.066 54.738 54.840 -0.060 0.000 1.223 2 L CB -0.434 41.585 42.059 -0.068 0.000 0.009 2 L HN 0.692 nan 8.230 nan 0.000 0.091 3 I N 1.264 121.522 120.570 -0.519 0.000 2.836 3 I HA 0.245 4.415 4.170 0.000 0.000 0.285 3 I C -1.959 173.799 176.117 -0.598 0.000 1.174 3 I CA -1.189 59.456 61.300 -1.091 0.000 1.405 3 I CB -0.178 37.264 38.000 -0.930 0.000 1.385 3 I HN 0.278 nan 8.210 nan 0.000 0.594 4 P HA 0.244 nan 4.420 nan 0.000 0.287 4 P C -0.495 176.682 177.300 -0.204 0.000 1.281 4 P CA -0.438 62.497 63.100 -0.276 0.000 0.781 4 P CB 0.724 32.260 31.700 -0.273 0.000 0.903 5 I N 4.230 124.738 120.570 -0.103 0.000 2.587 5 I HA 0.164 4.334 4.170 0.000 0.000 0.284 5 I C 0.258 176.350 176.117 -0.041 0.000 1.134 5 I CA 0.050 61.309 61.300 -0.067 0.000 1.410 5 I CB -0.935 37.045 38.000 -0.032 0.000 1.392 5 I HN 0.411 nan 8.210 nan 0.000 0.545 6 R N 3.640 124.105 120.500 -0.058 0.000 1.041 6 R HA -0.179 4.161 4.340 0.000 0.000 0.426 6 R C -0.721 175.537 176.300 -0.070 0.000 1.363 6 R CA 0.692 56.768 56.100 -0.039 0.000 1.277 6 R CB -1.160 29.143 30.300 0.006 0.000 3.597 6 R HN 0.948 nan 8.270 nan 0.000 0.505 7 C N 5.216 124.459 119.300 -0.094 0.000 2.415 7 C HA 0.387 4.847 4.460 0.000 0.000 0.369 7 C C 2.059 177.051 174.990 0.004 0.000 1.279 7 C CA -0.518 58.389 59.018 -0.184 0.000 1.886 7 C CB -0.803 26.835 27.740 -0.171 0.000 2.468 7 C HN 0.678 nan 8.230 nan 0.000 0.553 8 F N 3.176 123.100 119.950 -0.043 0.000 2.048 8 F HA -0.277 4.250 4.527 0.000 0.000 0.296 8 F C 2.428 178.214 175.800 -0.023 0.000 1.109 8 F CA 1.934 59.915 58.000 -0.032 0.000 1.214 8 F CB -1.032 37.952 39.000 -0.027 0.000 0.963 8 F HN 0.665 nan 8.300 nan 0.000 0.491 9 T N 0.158 114.817 114.554 0.174 0.000 2.542 9 T HA -0.277 4.073 4.350 0.000 0.000 0.257 9 T C 2.045 176.764 174.700 0.032 0.000 1.111 9 T CA 1.648 63.799 62.100 0.085 0.000 1.203 9 T CB -1.006 67.895 68.868 0.056 0.000 0.866 9 T HN 0.655 nan 8.240 nan 0.000 0.399 10 c N 1.231 119.827 118.600 -0.006 0.000 2.450 10 c HA 0.450 5.020 4.570 0.000 0.000 0.279 10 c C 2.478 176.562 174.090 -0.009 0.000 1.335 10 c CA 0.425 56.739 56.329 -0.025 0.000 1.749 10 c CB -1.310 41.166 42.510 -0.056 0.000 1.963 10 c HN 0.937 nan 8.230 nan 0.000 0.501 11 G N 0.758 109.558 108.800 -0.000 0.000 2.234 11 G HA2 -0.221 3.739 3.960 0.000 0.000 0.235 11 G HA3 -0.221 3.739 3.960 0.000 0.000 0.235 11 G C 0.464 175.361 174.900 -0.004 0.000 0.997 11 G CA 0.854 45.959 45.100 0.008 0.000 0.623 11 G HN 1.390 nan 8.290 nan 0.000 0.514 12 S N 0.051 115.743 115.700 -0.015 0.000 2.641 12 S HA 0.603 5.073 4.470 0.000 0.000 0.251 12 S C 0.459 175.048 174.600 -0.017 0.000 1.332 12 S CA -0.005 58.187 58.200 -0.012 0.000 0.968 12 S CB 0.868 64.061 63.200 -0.011 0.000 0.987 12 S HN 0.755 nan 8.310 nan 0.000 0.587 13 L N 0.731 121.948 121.223 -0.009 0.000 2.357 13 L HA 0.402 4.742 4.340 0.000 0.000 0.273 13 L C 0.733 177.588 176.870 -0.025 0.000 1.080 13 L CA -0.156 54.676 54.840 -0.014 0.000 0.803 13 L CB 0.992 43.053 42.059 0.003 0.000 1.174 13 L HN 0.677 nan 8.230 nan 0.000 0.443 14 I N 0.633 121.169 120.570 -0.057 0.000 3.738 14 I HA 0.186 4.357 4.170 0.000 0.000 0.250 14 I C 2.075 178.140 176.117 -0.086 0.000 1.117 14 I CA 0.798 62.039 61.300 -0.097 0.000 1.624 14 I CB -1.573 36.316 38.000 -0.184 0.000 1.637 14 I HN 0.638 nan 8.210 nan 0.000 0.431 15 A N 2.879 125.632 122.820 -0.112 0.000 1.900 15 A HA -0.395 3.925 4.320 0.000 0.000 0.250 15 A C 1.971 179.587 177.584 0.054 0.000 2.132 15 A CA 3.712 55.710 52.037 -0.066 0.000 0.861 15 A CB -1.803 17.159 19.000 -0.063 0.000 0.830 15 A HN 0.714 nan 8.150 nan 0.000 0.499 16 D N -0.072 120.362 120.400 0.056 0.000 2.370 16 D HA -0.321 4.319 4.640 0.000 0.000 0.190 16 D C 1.617 178.007 176.300 0.150 0.000 1.019 16 D CA 2.380 56.436 54.000 0.094 0.000 0.869 16 D CB -0.838 40.005 40.800 0.071 0.000 0.944 16 D HN 0.728 nan 8.370 nan 0.000 0.456 17 K N -0.594 119.908 120.400 0.170 0.000 2.097 17 K HA -0.140 4.180 4.320 0.000 0.000 0.206 17 K C 2.042 178.891 176.600 0.416 0.000 1.049 17 K CA 1.051 57.540 56.287 0.335 0.000 0.933 17 K CB -0.440 32.324 32.500 0.439 0.000 0.717 17 K HN 0.216 nan 8.250 nan 0.000 0.442 18 W N 2.829 124.015 121.300 -0.191 0.000 2.300 18 W HA -0.318 4.342 4.660 0.000 0.000 0.346 18 W C 0.256 176.857 176.519 0.137 0.000 1.405 18 W CA 1.740 58.888 57.345 -0.329 0.000 1.281 18 W CB -0.717 28.623 29.460 -0.201 0.000 1.097 18 W HN 0.128 nan 8.180 nan 0.000 0.470 19 Q N 0.675 120.513 119.800 0.063 0.000 2.430 19 Q HA 0.044 4.384 4.340 0.000 0.000 0.263 19 Q C 0.780 176.769 176.000 -0.019 0.000 1.319 19 Q CA 1.043 56.763 55.803 -0.138 0.000 0.926 19 Q CB -0.400 28.348 28.738 0.017 0.000 1.522 19 Q HN 0.441 nan 8.270 nan 0.000 0.506 20 S N 0.200 115.874 115.700 -0.044 0.000 2.733 20 S HA -0.086 4.384 4.470 0.000 0.000 0.102 20 S C 0.284 174.868 174.600 -0.027 0.000 0.641 20 S CA -0.257 57.934 58.200 -0.014 0.000 1.568 20 S CB -0.747 62.466 63.200 0.021 0.000 0.857 20 S HN 0.362 nan 8.310 nan 0.000 0.521 21 F N 4.347 124.162 119.950 -0.225 0.000 2.037 21 F HA 0.229 4.757 4.527 0.001 0.000 0.291 21 F C 2.684 178.361 175.800 -0.205 0.000 1.137 21 F CA 1.455 59.358 58.000 -0.162 0.000 1.178 21 F CB -0.732 38.207 39.000 -0.101 0.000 0.995 21 F HN 0.383 nan 8.300 nan 0.000 0.472 22 I N -1.013 119.478 120.570 -0.131 0.000 2.194 22 I HA -0.253 3.917 4.170 0.000 0.000 0.246 22 I C 1.911 177.936 176.117 -0.154 0.000 1.093 22 I CA 1.699 62.882 61.300 -0.195 0.000 1.355 22 I CB -2.328 35.398 38.000 -0.458 0.000 1.046 22 I HN 0.144 nan 8.210 nan 0.000 0.413 23 T N 2.107 116.546 114.554 -0.191 0.000 2.529 23 T HA -0.213 4.137 4.350 0.000 0.000 0.261 23 T C 2.040 176.689 174.700 -0.087 0.000 1.110 23 T CA 2.715 64.736 62.100 -0.131 0.000 1.192 23 T CB -0.290 68.504 68.868 -0.123 0.000 0.864 23 T HN 0.420 nan 8.240 nan 0.000 0.407 24 R N 0.271 120.721 120.500 -0.084 0.000 2.094 24 R HA -0.109 4.232 4.340 0.000 0.000 0.239 24 R C 2.515 178.783 176.300 -0.052 0.000 1.137 24 R CA 1.460 57.517 56.100 -0.072 0.000 0.943 24 R CB -1.133 29.110 30.300 -0.097 0.000 0.850 24 R HN 0.230 nan 8.270 nan 0.000 0.433 25 V N 2.213 122.102 119.914 -0.041 0.000 2.250 25 V HA -0.333 3.788 4.120 0.000 0.000 0.250 25 V C 1.905 177.988 176.094 -0.019 0.000 1.060 25 V CA 2.070 64.360 62.300 -0.017 0.000 1.030 25 V CB -0.611 31.218 31.823 0.010 0.000 0.643 25 V HN 0.407 nan 8.190 nan 0.000 0.445 26 N N 0.350 119.033 118.700 -0.029 0.000 2.272 26 N HA -0.098 4.642 4.740 0.000 0.000 0.185 26 N C 1.206 176.701 175.510 -0.024 0.000 1.014 26 N CA 1.497 54.532 53.050 -0.025 0.000 0.870 26 N CB -0.233 38.232 38.487 -0.036 0.000 0.975 26 N HN 0.541 nan 8.380 nan 0.000 0.433 27 A N 0.151 122.952 122.820 -0.031 0.000 3.003 27 A HA 0.583 4.903 4.320 0.000 0.000 0.301 27 A C 1.115 178.684 177.584 -0.026 0.000 1.280 27 A CA 0.244 52.264 52.037 -0.028 0.000 0.973 27 A CB -0.434 18.546 19.000 -0.033 0.000 1.110 27 A HN 0.343 nan 8.150 nan 0.000 0.590 28 G N -0.100 108.688 108.800 -0.020 0.000 2.503 28 G HA2 -0.141 3.819 3.960 0.000 0.000 0.235 28 G HA3 -0.141 3.819 3.960 0.000 0.000 0.235 28 G C -0.142 174.746 174.900 -0.021 0.000 1.179 28 G CA -0.206 44.883 45.100 -0.018 0.000 0.944 28 G HN 1.046 nan 8.290 nan 0.000 0.580 29 E N 0.263 120.449 120.200 -0.024 0.000 5.482 29 E HA -0.196 4.154 4.350 0.000 0.000 0.369 29 E C 0.305 176.893 176.600 -0.020 0.000 1.136 29 E CA 0.673 57.055 56.400 -0.029 0.000 1.145 29 E CB -0.357 29.316 29.700 -0.046 0.000 0.781 29 E HN 0.774 nan 8.360 nan 0.000 0.338 30 N N 4.853 123.544 118.700 -0.015 0.000 2.374 30 N HA -0.050 4.691 4.740 0.000 0.000 0.269 30 N C -1.663 173.847 175.510 0.000 0.000 1.310 30 N CA -0.785 52.262 53.050 -0.004 0.000 0.877 30 N CB 0.803 39.288 38.487 -0.003 0.000 1.096 30 N HN 0.125 nan 8.380 nan 0.000 0.484 31 P HA -0.195 nan 4.420 nan 0.000 0.219 31 P C 1.186 178.510 177.300 0.041 0.000 1.158 31 P CA 1.796 64.920 63.100 0.040 0.000 0.895 31 P CB -0.084 31.650 31.700 0.056 0.000 0.792 32 G N 0.243 109.063 108.800 0.033 0.000 2.806 32 G HA2 -0.324 3.637 3.960 0.000 0.000 0.214 32 G HA3 -0.324 3.637 3.960 0.000 0.000 0.214 32 G C 1.412 176.321 174.900 0.015 0.000 1.331 32 G CA 1.531 46.651 45.100 0.033 0.000 0.807 32 G HN 0.234 nan 8.290 nan 0.000 0.644 33 K N -0.183 120.216 120.400 -0.002 0.000 2.207 33 K HA -0.157 4.163 4.320 0.000 0.000 0.208 33 K C 2.459 179.029 176.600 -0.050 0.000 1.046 33 K CA 1.412 57.688 56.287 -0.020 0.000 0.929 33 K CB -0.443 32.043 32.500 -0.023 0.000 0.720 33 K HN 0.244 nan 8.250 nan 0.000 0.463 34 V N 1.165 121.039 119.914 -0.068 0.000 2.720 34 V HA -0.206 3.914 4.120 0.000 0.000 0.256 34 V C 1.958 177.918 176.094 -0.223 0.000 1.082 34 V CA 1.459 63.665 62.300 -0.157 0.000 1.101 34 V CB -0.478 31.247 31.823 -0.163 0.000 0.693 34 V HN 0.279 nan 8.190 nan 0.000 0.479 35 L N -0.982 120.195 121.223 -0.077 0.000 2.253 35 L HA 0.044 4.384 4.340 0.000 0.000 0.205 35 L C 2.281 179.147 176.870 -0.007 0.000 1.078 35 L CA 0.753 55.593 54.840 0.001 0.000 0.805 35 L CB -0.383 41.752 42.059 0.127 0.000 0.963 35 L HN 0.256 nan 8.230 nan 0.000 0.459 36 D N 0.265 120.659 120.400 -0.011 0.000 2.097 36 D HA -0.235 4.405 4.640 0.000 0.000 0.195 36 D C 1.346 177.628 176.300 -0.030 0.000 0.989 36 D CA 1.569 55.564 54.000 -0.007 0.000 0.827 36 D CB -0.050 40.747 40.800 -0.005 0.000 0.966 36 D HN 0.252 nan 8.370 nan 0.000 0.456 37 D N -0.351 120.013 120.400 -0.060 0.000 2.350 37 D HA 0.017 4.657 4.640 0.000 0.000 0.216 37 D C 0.471 176.713 176.300 -0.097 0.000 0.968 37 D CA 0.298 54.252 54.000 -0.076 0.000 0.894 37 D CB 0.317 41.060 40.800 -0.096 0.000 0.909 37 D HN 0.064 nan 8.370 nan 0.000 0.520 38 L N -1.290 119.866 121.223 -0.112 0.000 2.279 38 L HA 0.577 4.918 4.340 0.000 0.000 0.262 38 L C 0.219 177.086 176.870 -0.006 0.000 1.019 38 L CA -1.129 53.647 54.840 -0.107 0.000 0.823 38 L CB 1.735 43.619 42.059 -0.292 0.000 1.358 38 L HN -0.110 nan 8.230 nan 0.000 0.432 39 G N 1.351 110.176 108.800 0.042 0.000 2.305 39 G HA2 0.388 4.348 3.960 0.000 0.000 0.281 39 G HA3 0.388 4.348 3.960 0.000 0.000 0.281 39 G C -0.934 174.023 174.900 0.095 0.000 1.085 39 G CA 0.113 45.251 45.100 0.064 0.000 1.211 39 G HN 0.318 nan 8.290 nan 0.000 0.421 40 V N 4.139 124.093 119.914 0.066 0.000 2.795 40 V HA 0.141 4.262 4.120 0.000 0.000 0.272 40 V C 0.389 176.509 176.094 0.043 0.000 1.130 40 V CA -0.885 61.458 62.300 0.072 0.000 0.931 40 V CB 1.281 33.170 31.823 0.111 0.000 1.062 40 V HN 0.781 nan 8.190 nan 0.000 0.476 41 K N 2.289 122.703 120.400 0.023 0.000 2.074 41 K HA 0.211 4.531 4.320 0.000 0.000 0.214 41 K C 1.168 177.771 176.600 0.005 0.000 1.029 41 K CA 0.131 56.423 56.287 0.008 0.000 0.966 41 K CB 0.273 32.767 32.500 -0.010 0.000 0.945 41 K HN 0.441 nan 8.250 nan 0.000 0.453 42 R N 0.235 120.713 120.500 -0.036 0.000 2.811 42 R HA -0.041 4.299 4.340 0.000 0.000 0.237 42 R C 1.808 178.094 176.300 -0.022 0.000 1.231 42 R CA 0.745 56.796 56.100 -0.082 0.000 1.070 42 R CB -0.122 30.032 30.300 -0.244 0.000 1.126 42 R HN 0.389 nan 8.270 nan 0.000 0.540 43 Y N -1.653 118.657 120.300 0.016 0.000 2.535 43 Y HA 0.123 4.674 4.550 0.000 0.000 0.266 43 Y C 2.033 177.936 175.900 0.006 0.000 1.088 43 Y CA -0.282 57.827 58.100 0.015 0.000 1.285 43 Y CB -1.392 37.077 38.460 0.015 0.000 1.166 43 Y HN 0.557 nan 8.280 nan 0.000 0.525 44 C N -0.276 118.813 119.300 -0.353 0.000 2.375 44 C HA -0.291 4.169 4.460 0.000 0.000 0.274 44 C C 2.350 177.325 174.990 -0.024 0.000 1.190 44 C CA 1.168 60.103 59.018 -0.138 0.000 1.775 44 C CB -1.774 25.807 27.740 -0.264 0.000 2.067 44 C HN 0.689 nan 8.230 nan 0.000 0.463 45 c N 0.076 118.642 118.600 -0.057 0.000 2.791 45 c HA 0.253 4.823 4.570 0.000 0.000 0.270 45 c C 2.929 177.016 174.090 -0.005 0.000 1.257 45 c CA 0.261 56.562 56.329 -0.045 0.000 1.699 45 c CB -1.657 40.824 42.510 -0.049 0.000 1.904 45 c HN 0.695 nan 8.230 nan 0.000 0.603 46 R N 0.350 120.880 120.500 0.050 0.000 2.210 46 R HA 0.049 4.389 4.340 0.000 0.000 0.203 46 R C 2.247 178.599 176.300 0.088 0.000 1.010 46 R CA 0.548 56.703 56.100 0.092 0.000 1.008 46 R CB -0.075 30.304 30.300 0.132 0.000 0.923 46 R HN 0.249 nan 8.270 nan 0.000 0.469 47 R N 0.698 121.251 120.500 0.088 0.000 2.078 47 R HA -0.013 4.327 4.340 0.000 0.000 0.224 47 R C 2.027 178.328 176.300 0.002 0.000 1.149 47 R CA 1.852 57.990 56.100 0.062 0.000 0.916 47 R CB -0.570 29.779 30.300 0.080 0.000 0.821 47 R HN 0.077 nan 8.270 nan 0.000 0.434 48 M N 0.129 119.685 119.600 -0.074 0.000 2.211 48 M HA -0.339 4.141 4.480 0.000 0.000 0.244 48 M C 2.151 178.361 176.300 -0.150 0.000 1.077 48 M CA 1.883 57.066 55.300 -0.195 0.000 1.053 48 M CB -0.961 31.442 32.600 -0.328 0.000 1.347 48 M HN 0.252 nan 8.290 nan 0.000 0.395 49 L N -0.836 120.339 121.223 -0.080 0.000 2.022 49 L HA -0.182 4.158 4.340 0.000 0.000 0.204 49 L C 2.431 179.366 176.870 0.109 0.000 1.076 49 L CA 0.735 55.565 54.840 -0.018 0.000 0.749 49 L CB -0.616 41.418 42.059 -0.041 0.000 0.903 49 L HN 0.250 nan 8.230 nan 0.000 0.439 50 L N -0.073 121.217 121.223 0.111 0.000 2.085 50 L HA -0.305 4.035 4.340 0.000 0.000 0.218 50 L C 2.312 179.245 176.870 0.106 0.000 1.080 50 L CA 1.938 56.851 54.840 0.122 0.000 0.776 50 L CB -0.665 41.452 42.059 0.096 0.000 0.891 50 L HN 0.455 nan 8.230 nan 0.000 0.437 51 S N -2.645 113.104 115.700 0.082 0.000 2.582 51 S HA -0.003 4.467 4.470 0.000 0.000 0.234 51 S C 0.461 175.113 174.600 0.086 0.000 0.961 51 S CA -0.527 57.714 58.200 0.069 0.000 0.953 51 S CB -0.470 62.759 63.200 0.049 0.000 0.800 51 S HN 0.425 nan 8.310 nan 0.000 0.471 52 H N 2.558 121.618 119.070 -0.016 0.000 2.934 52 H HA 0.436 4.992 4.556 0.000 0.000 0.273 52 H C 1.195 176.510 175.328 -0.021 0.000 1.121 52 H CA -0.171 55.830 56.048 -0.077 0.000 1.451 52 H CB 0.900 30.537 29.762 -0.208 0.000 1.469 52 H HN 0.085 nan 8.280 nan 0.000 0.476 53 V N 1.201 120.958 119.914 -0.261 0.000 2.379 53 V HA -0.042 4.078 4.120 0.000 0.000 0.245 53 V C 0.699 176.512 176.094 -0.469 0.000 1.044 53 V CA 1.103 63.251 62.300 -0.253 0.000 1.036 53 V CB -0.620 31.148 31.823 -0.093 0.000 0.664 53 V HN 0.979 nan 8.190 nan 0.000 0.453 54 D N 1.243 121.197 120.400 -0.744 0.000 3.437 54 D HA -0.173 4.467 4.640 0.000 0.000 0.243 54 D C 0.199 176.414 176.300 -0.143 0.000 1.104 54 D CA 0.866 54.552 54.000 -0.523 0.000 1.009 54 D CB -1.056 39.298 40.800 -0.743 0.000 0.937 54 D HN 0.755 nan 8.370 nan 0.000 0.417 55 I N 0.315 120.851 120.570 -0.055 0.000 3.826 55 I HA 0.155 4.325 4.170 0.000 0.000 0.319 55 I C 1.541 177.681 176.117 0.039 0.000 1.394 55 I CA -0.249 61.054 61.300 0.004 0.000 1.197 55 I CB -0.886 37.120 38.000 0.010 0.000 1.096 55 I HN 0.246 nan 8.210 nan 0.000 0.409 56 I N 2.164 122.759 120.570 0.041 0.000 2.761 56 I HA -0.060 4.110 4.170 0.000 0.000 0.261 56 I C 1.940 178.117 176.117 0.100 0.000 1.198 56 I CA 1.237 62.576 61.300 0.066 0.000 1.482 56 I CB -0.536 37.498 38.000 0.057 0.000 1.100 56 I HN 0.304 nan 8.210 nan 0.000 0.445 57 N N -0.118 118.645 118.700 0.104 0.000 2.309 57 N HA -0.151 4.589 4.740 0.000 0.000 0.182 57 N C 1.458 177.077 175.510 0.182 0.000 1.018 57 N CA 1.027 54.153 53.050 0.127 0.000 0.876 57 N CB 0.079 38.634 38.487 0.114 0.000 0.972 57 N HN 0.508 nan 8.380 nan 0.000 0.434 58 E N 0.158 120.459 120.200 0.167 0.000 2.079 58 E HA -0.012 4.339 4.350 0.000 0.000 0.191 58 E C 2.023 178.729 176.600 0.176 0.000 0.961 58 E CA 0.474 56.997 56.400 0.205 0.000 0.823 58 E CB 0.228 30.007 29.700 0.131 0.000 0.789 58 E HN 0.082 nan 8.360 nan 0.000 0.459 59 V N 2.177 122.183 119.914 0.154 0.000 2.594 59 V HA -0.242 3.878 4.120 0.000 0.000 0.253 59 V C 2.314 178.553 176.094 0.241 0.000 1.069 59 V CA 1.044 63.459 62.300 0.191 0.000 1.082 59 V CB -0.643 31.240 31.823 0.100 0.000 0.680 59 V HN 0.222 nan 8.190 nan 0.000 0.469 60 I N 1.792 122.476 120.570 0.190 0.000 2.148 60 I HA -0.305 3.865 4.170 0.000 0.000 0.229 60 I C 1.923 178.116 176.117 0.128 0.000 0.993 60 I CA 1.981 63.386 61.300 0.175 0.000 1.295 60 I CB -0.826 37.287 38.000 0.187 0.000 1.004 60 I HN 0.692 nan 8.210 nan 0.000 0.386 61 H N -0.638 118.336 119.070 -0.160 0.000 4.524 61 H HA 0.014 4.571 4.556 0.000 0.000 0.196 61 H C -0.522 174.367 175.328 -0.731 0.000 1.267 61 H CA 0.640 56.477 56.048 -0.352 0.000 1.489 61 H CB -1.115 28.424 29.762 -0.372 0.000 1.733 61 H HN 0.620 nan 8.280 nan 0.000 0.815 62 Y N 0.365 120.678 120.300 0.022 0.000 3.297 62 Y HA -0.013 4.537 4.550 0.000 0.000 0.165 62 Y C 1.649 177.551 175.900 0.002 0.000 0.957 62 Y CA 1.394 59.481 58.100 -0.021 0.000 1.825 62 Y CB -0.140 38.276 38.460 -0.073 0.000 1.403 62 Y HN 0.691 nan 8.280 nan 0.000 0.297 63 T N -0.054 114.603 114.554 0.173 0.000 14.226 63 T HA -0.189 4.161 4.350 0.000 0.000 0.419 63 T C -0.035 174.708 174.700 0.071 0.000 1.441 63 T CA 0.655 62.813 62.100 0.096 0.000 2.330 63 T CB -1.146 67.764 68.868 0.069 0.000 2.755 63 T HN 0.642 nan 8.240 nan 0.000 0.201 64 R N 0.000 120.531 120.500 0.052 0.000 2.786 64 R HA 0.000 4.340 4.340 0.000 0.000 0.208 64 R CA 0.000 56.121 56.100 0.035 0.000 0.921 64 R CB 0.000 30.316 30.300 0.026 0.000 0.687 64 R HN 0.000 nan 8.270 nan 0.000 0.535