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_N 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 0.026 0.000 1.140 1 M CA 0.000 55.324 55.300 0.040 0.000 0.988 1 M CB 0.000 32.617 32.600 0.028 0.000 1.302 2 L N 1.671 122.909 121.223 0.025 0.000 0.584 2 L HA -0.197 4.143 4.340 0.000 0.000 0.356 2 L C -0.678 176.053 176.870 -0.230 0.000 0.992 2 L CA -0.067 54.734 54.840 -0.065 0.000 1.223 2 L CB -0.408 41.608 42.059 -0.071 0.000 0.009 2 L HN 0.696 nan 8.230 nan 0.000 0.091 3 I N 1.209 121.467 120.570 -0.519 0.000 2.836 3 I HA 0.257 4.427 4.170 0.000 0.000 0.285 3 I C -1.962 173.800 176.117 -0.591 0.000 1.174 3 I CA -1.230 59.435 61.300 -1.057 0.000 1.405 3 I CB -0.166 37.287 38.000 -0.911 0.000 1.385 3 I HN 0.274 nan 8.210 nan 0.000 0.594 4 P HA 0.246 nan 4.420 nan 0.000 0.287 4 P C -0.485 176.696 177.300 -0.200 0.000 1.281 4 P CA -0.443 62.493 63.100 -0.274 0.000 0.781 4 P CB 0.712 32.252 31.700 -0.265 0.000 0.903 5 I N 4.214 124.724 120.570 -0.101 0.000 2.587 5 I HA 0.162 4.332 4.170 0.000 0.000 0.284 5 I C 0.273 176.367 176.117 -0.039 0.000 1.134 5 I CA 0.070 61.331 61.300 -0.066 0.000 1.410 5 I CB -0.914 37.067 38.000 -0.032 0.000 1.392 5 I HN 0.415 nan 8.210 nan 0.000 0.545 6 R N 3.589 124.056 120.500 -0.055 0.000 1.041 6 R HA -0.178 4.162 4.340 0.000 0.000 0.426 6 R C -0.772 175.489 176.300 -0.065 0.000 1.363 6 R CA 0.669 56.748 56.100 -0.036 0.000 1.277 6 R CB -1.152 29.153 30.300 0.009 0.000 3.597 6 R HN 0.936 nan 8.270 nan 0.000 0.505 7 C N 4.904 124.151 119.300 -0.088 0.000 2.347 7 C HA 0.409 4.869 4.460 0.000 0.000 0.353 7 C C 2.054 177.052 174.990 0.014 0.000 1.273 7 C CA -0.546 58.367 59.018 -0.176 0.000 1.861 7 C CB -0.680 26.960 27.740 -0.168 0.000 2.420 7 C HN 0.673 nan 8.230 nan 0.000 0.542 8 F N 3.080 123.004 119.950 -0.043 0.000 2.048 8 F HA -0.266 4.261 4.527 0.000 0.000 0.296 8 F C 2.424 178.209 175.800 -0.023 0.000 1.109 8 F CA 1.922 59.903 58.000 -0.032 0.000 1.214 8 F CB -0.969 38.014 39.000 -0.027 0.000 0.963 8 F HN 0.669 nan 8.300 nan 0.000 0.491 9 T N 0.123 114.783 114.554 0.178 0.000 2.542 9 T HA -0.275 4.075 4.350 0.000 0.000 0.257 9 T C 2.042 176.761 174.700 0.033 0.000 1.111 9 T CA 1.641 63.792 62.100 0.086 0.000 1.203 9 T CB -1.011 67.890 68.868 0.056 0.000 0.866 9 T HN 0.651 nan 8.240 nan 0.000 0.399 10 c N 1.257 119.854 118.600 -0.005 0.000 2.450 10 c HA 0.466 5.036 4.570 0.000 0.000 0.279 10 c C 2.471 176.556 174.090 -0.008 0.000 1.335 10 c CA 0.362 56.676 56.329 -0.024 0.000 1.749 10 c CB -1.300 41.177 42.510 -0.055 0.000 1.963 10 c HN 0.933 nan 8.230 nan 0.000 0.501 11 G N 0.815 109.616 108.800 0.002 0.000 2.213 11 G HA2 -0.223 3.737 3.960 0.000 0.000 0.236 11 G HA3 -0.223 3.737 3.960 0.000 0.000 0.236 11 G C 0.436 175.335 174.900 -0.002 0.000 0.991 11 G CA 0.866 45.971 45.100 0.009 0.000 0.629 11 G HN 1.378 nan 8.290 nan 0.000 0.517 12 S N -0.043 115.649 115.700 -0.013 0.000 2.641 12 S HA 0.635 5.105 4.470 0.000 0.000 0.251 12 S C 0.460 175.051 174.600 -0.016 0.000 1.332 12 S CA -0.103 58.091 58.200 -0.011 0.000 0.968 12 S CB 0.949 64.143 63.200 -0.010 0.000 0.987 12 S HN 0.728 nan 8.310 nan 0.000 0.587 13 L N 0.717 121.935 121.223 -0.008 0.000 2.357 13 L HA 0.401 4.741 4.340 0.000 0.000 0.273 13 L C 0.745 177.600 176.870 -0.024 0.000 1.080 13 L CA -0.137 54.695 54.840 -0.013 0.000 0.803 13 L CB 0.928 42.989 42.059 0.004 0.000 1.174 13 L HN 0.682 nan 8.230 nan 0.000 0.443 14 I N 0.533 121.070 120.570 -0.055 0.000 3.738 14 I HA 0.180 4.350 4.170 0.000 0.000 0.250 14 I C 2.063 178.129 176.117 -0.085 0.000 1.117 14 I CA 0.788 62.031 61.300 -0.095 0.000 1.624 14 I CB -1.547 36.345 38.000 -0.180 0.000 1.637 14 I HN 0.638 nan 8.210 nan 0.000 0.431 15 A N 2.892 125.644 122.820 -0.114 0.000 1.900 15 A HA -0.399 3.921 4.320 0.000 0.000 0.250 15 A C 1.967 179.583 177.584 0.053 0.000 2.132 15 A CA 3.741 55.736 52.037 -0.070 0.000 0.861 15 A CB -1.824 17.136 19.000 -0.066 0.000 0.830 15 A HN 0.718 nan 8.150 nan 0.000 0.499 16 D N -0.079 120.355 120.400 0.056 0.000 2.370 16 D HA -0.325 4.315 4.640 0.000 0.000 0.190 16 D C 1.610 178.002 176.300 0.153 0.000 1.019 16 D CA 2.391 56.448 54.000 0.095 0.000 0.869 16 D CB -0.867 39.977 40.800 0.072 0.000 0.944 16 D HN 0.728 nan 8.370 nan 0.000 0.456 17 K N -0.584 119.919 120.400 0.172 0.000 2.097 17 K HA -0.147 4.173 4.320 0.000 0.000 0.206 17 K C 2.055 178.909 176.600 0.424 0.000 1.049 17 K CA 1.112 57.602 56.287 0.338 0.000 0.933 17 K CB -0.447 32.315 32.500 0.436 0.000 0.717 17 K HN 0.229 nan 8.250 nan 0.000 0.442 18 W N 2.813 124.006 121.300 -0.179 0.000 2.300 18 W HA -0.311 4.349 4.660 0.000 0.000 0.346 18 W C 0.284 176.883 176.519 0.133 0.000 1.405 18 W CA 1.721 58.876 57.345 -0.316 0.000 1.281 18 W CB -0.664 28.680 29.460 -0.195 0.000 1.097 18 W HN 0.123 nan 8.180 nan 0.000 0.470 19 Q N 0.635 120.499 119.800 0.108 0.000 2.430 19 Q HA 0.045 4.385 4.340 0.000 0.000 0.263 19 Q C 0.768 176.765 176.000 -0.006 0.000 1.319 19 Q CA 1.034 56.773 55.803 -0.107 0.000 0.926 19 Q CB -0.385 28.377 28.738 0.040 0.000 1.522 19 Q HN 0.432 nan 8.270 nan 0.000 0.506 20 S N 0.172 115.852 115.700 -0.034 0.000 2.733 20 S HA -0.082 4.388 4.470 0.000 0.000 0.102 20 S C 0.271 174.854 174.600 -0.029 0.000 0.641 20 S CA -0.269 57.923 58.200 -0.013 0.000 1.568 20 S CB -0.731 62.479 63.200 0.017 0.000 0.857 20 S HN 0.363 nan 8.310 nan 0.000 0.521 21 F N 4.307 124.124 119.950 -0.222 0.000 2.037 21 F HA 0.233 4.760 4.527 0.000 0.000 0.291 21 F C 2.679 178.353 175.800 -0.210 0.000 1.137 21 F CA 1.442 59.344 58.000 -0.163 0.000 1.178 21 F CB -0.724 38.212 39.000 -0.106 0.000 0.995 21 F HN 0.377 nan 8.300 nan 0.000 0.472 22 I N -1.016 119.469 120.570 -0.142 0.000 2.194 22 I HA -0.255 3.915 4.170 0.000 0.000 0.246 22 I C 1.919 177.940 176.117 -0.160 0.000 1.093 22 I CA 1.707 62.881 61.300 -0.210 0.000 1.355 22 I CB -2.329 35.378 38.000 -0.488 0.000 1.046 22 I HN 0.144 nan 8.210 nan 0.000 0.413 23 T N 2.078 116.517 114.554 -0.193 0.000 2.529 23 T HA -0.212 4.138 4.350 0.000 0.000 0.261 23 T C 2.043 176.690 174.700 -0.088 0.000 1.110 23 T CA 2.712 64.733 62.100 -0.131 0.000 1.192 23 T CB -0.281 68.515 68.868 -0.121 0.000 0.864 23 T HN 0.421 nan 8.240 nan 0.000 0.407 24 R N 0.258 120.707 120.500 -0.084 0.000 2.094 24 R HA -0.108 4.232 4.340 0.000 0.000 0.239 24 R C 2.515 178.783 176.300 -0.054 0.000 1.137 24 R CA 1.479 57.536 56.100 -0.073 0.000 0.943 24 R CB -1.148 29.094 30.300 -0.097 0.000 0.850 24 R HN 0.228 nan 8.270 nan 0.000 0.433 25 V N 2.250 122.138 119.914 -0.044 0.000 2.231 25 V HA -0.337 3.783 4.120 0.000 0.000 0.250 25 V C 1.894 177.975 176.094 -0.022 0.000 1.058 25 V CA 2.093 64.381 62.300 -0.020 0.000 1.022 25 V CB -0.614 31.213 31.823 0.005 0.000 0.640 25 V HN 0.411 nan 8.190 nan 0.000 0.445 26 N N 0.308 118.989 118.700 -0.032 0.000 2.348 26 N HA -0.093 4.647 4.740 0.000 0.000 0.185 26 N C 1.170 176.664 175.510 -0.026 0.000 1.019 26 N CA 1.447 54.480 53.050 -0.028 0.000 0.880 26 N CB -0.220 38.243 38.487 -0.039 0.000 0.965 26 N HN 0.544 nan 8.380 nan 0.000 0.437 27 A N 0.134 122.935 122.820 -0.032 0.000 3.003 27 A HA 0.586 4.906 4.320 0.000 0.000 0.301 27 A C 1.127 178.695 177.584 -0.026 0.000 1.280 27 A CA 0.222 52.242 52.037 -0.029 0.000 0.973 27 A CB -0.411 18.568 19.000 -0.034 0.000 1.110 27 A HN 0.332 nan 8.150 nan 0.000 0.590 28 G N -0.053 108.734 108.800 -0.021 0.000 2.496 28 G HA2 -0.155 3.805 3.960 0.000 0.000 0.243 28 G HA3 -0.155 3.805 3.960 0.000 0.000 0.243 28 G C -0.124 174.763 174.900 -0.022 0.000 1.176 28 G CA -0.187 44.902 45.100 -0.019 0.000 0.940 28 G HN 1.052 nan 8.290 nan 0.000 0.573 29 E N 0.332 120.518 120.200 -0.025 0.000 5.482 29 E HA -0.197 4.153 4.350 0.000 0.000 0.369 29 E C 0.324 176.911 176.600 -0.021 0.000 1.136 29 E CA 0.671 57.053 56.400 -0.030 0.000 1.145 29 E CB -0.359 29.314 29.700 -0.046 0.000 0.781 29 E HN 0.768 nan 8.360 nan 0.000 0.338 30 N N 4.829 123.520 118.700 -0.016 0.000 2.374 30 N HA -0.053 4.687 4.740 0.000 0.000 0.269 30 N C -1.662 173.847 175.510 -0.001 0.000 1.310 30 N CA -0.776 52.271 53.050 -0.005 0.000 0.877 30 N CB 0.805 39.290 38.487 -0.004 0.000 1.096 30 N HN 0.124 nan 8.380 nan 0.000 0.484 31 P HA -0.194 nan 4.420 nan 0.000 0.219 31 P C 1.187 178.511 177.300 0.040 0.000 1.158 31 P CA 1.813 64.936 63.100 0.039 0.000 0.895 31 P CB -0.093 31.640 31.700 0.054 0.000 0.792 32 G N 0.250 109.070 108.800 0.033 0.000 2.806 32 G HA2 -0.325 3.635 3.960 0.000 0.000 0.214 32 G HA3 -0.325 3.635 3.960 0.000 0.000 0.214 32 G C 1.414 176.323 174.900 0.015 0.000 1.331 32 G CA 1.545 46.665 45.100 0.032 0.000 0.807 32 G HN 0.236 nan 8.290 nan 0.000 0.644 33 K N -0.170 120.229 120.400 -0.002 0.000 2.207 33 K HA -0.154 4.166 4.320 0.000 0.000 0.208 33 K C 2.462 179.032 176.600 -0.050 0.000 1.046 33 K CA 1.401 57.676 56.287 -0.020 0.000 0.929 33 K CB -0.431 32.055 32.500 -0.023 0.000 0.720 33 K HN 0.249 nan 8.250 nan 0.000 0.463 34 V N 1.143 121.016 119.914 -0.067 0.000 2.720 34 V HA -0.206 3.914 4.120 0.000 0.000 0.256 34 V C 1.958 177.921 176.094 -0.218 0.000 1.082 34 V CA 1.466 63.673 62.300 -0.155 0.000 1.101 34 V CB -0.481 31.245 31.823 -0.161 0.000 0.693 34 V HN 0.278 nan 8.190 nan 0.000 0.479 35 L N -0.963 120.215 121.223 -0.075 0.000 2.298 35 L HA 0.045 4.385 4.340 0.000 0.000 0.209 35 L C 2.275 179.141 176.870 -0.007 0.000 1.084 35 L CA 0.743 55.584 54.840 0.000 0.000 0.816 35 L CB -0.377 41.757 42.059 0.126 0.000 0.967 35 L HN 0.259 nan 8.230 nan 0.000 0.460 36 D N 0.266 120.659 120.400 -0.011 0.000 2.097 36 D HA -0.233 4.407 4.640 0.000 0.000 0.195 36 D C 1.323 177.605 176.300 -0.030 0.000 0.989 36 D CA 1.553 55.549 54.000 -0.007 0.000 0.827 36 D CB -0.041 40.755 40.800 -0.005 0.000 0.966 36 D HN 0.251 nan 8.370 nan 0.000 0.456 37 D N -0.334 120.031 120.400 -0.060 0.000 2.350 37 D HA 0.020 4.660 4.640 0.000 0.000 0.216 37 D C 0.433 176.674 176.300 -0.097 0.000 0.968 37 D CA 0.293 54.247 54.000 -0.076 0.000 0.894 37 D CB 0.307 41.050 40.800 -0.095 0.000 0.909 37 D HN 0.063 nan 8.370 nan 0.000 0.520 38 L N -1.327 119.829 121.223 -0.111 0.000 2.279 38 L HA 0.576 4.916 4.340 0.000 0.000 0.262 38 L C 0.206 177.072 176.870 -0.007 0.000 1.019 38 L CA -1.146 53.630 54.840 -0.107 0.000 0.823 38 L CB 1.752 43.636 42.059 -0.292 0.000 1.358 38 L HN -0.115 nan 8.230 nan 0.000 0.432 39 G N 1.341 110.166 108.800 0.041 0.000 2.305 39 G HA2 0.386 4.346 3.960 0.000 0.000 0.281 39 G HA3 0.386 4.346 3.960 0.000 0.000 0.281 39 G C -0.919 174.038 174.900 0.095 0.000 1.085 39 G CA 0.117 45.256 45.100 0.065 0.000 1.211 39 G HN 0.316 nan 8.290 nan 0.000 0.421 40 V N 4.172 124.126 119.914 0.067 0.000 2.795 40 V HA 0.136 4.256 4.120 0.000 0.000 0.272 40 V C 0.415 176.535 176.094 0.044 0.000 1.130 40 V CA -0.884 61.460 62.300 0.073 0.000 0.931 40 V CB 1.230 33.120 31.823 0.111 0.000 1.062 40 V HN 0.781 nan 8.190 nan 0.000 0.476 41 K N 2.246 122.661 120.400 0.024 0.000 2.027 41 K HA 0.199 4.519 4.320 0.000 0.000 0.215 41 K C 1.187 177.791 176.600 0.007 0.000 1.027 41 K CA 0.156 56.448 56.287 0.009 0.000 0.967 41 K CB 0.267 32.762 32.500 -0.009 0.000 0.867 41 K HN 0.438 nan 8.250 nan 0.000 0.449 42 R N 0.241 120.721 120.500 -0.034 0.000 2.811 42 R HA -0.048 4.292 4.340 0.000 0.000 0.237 42 R C 1.812 178.102 176.300 -0.017 0.000 1.231 42 R CA 0.782 56.835 56.100 -0.078 0.000 1.070 42 R CB -0.129 30.027 30.300 -0.240 0.000 1.126 42 R HN 0.398 nan 8.270 nan 0.000 0.540 43 Y N -1.680 118.630 120.300 0.016 0.000 2.535 43 Y HA 0.127 4.677 4.550 0.000 0.000 0.266 43 Y C 2.020 177.924 175.900 0.005 0.000 1.088 43 Y CA -0.299 57.810 58.100 0.015 0.000 1.285 43 Y CB -1.376 37.093 38.460 0.015 0.000 1.166 43 Y HN 0.555 nan 8.280 nan 0.000 0.525 44 C N -0.310 118.788 119.300 -0.337 0.000 2.375 44 C HA -0.284 4.176 4.460 0.000 0.000 0.274 44 C C 2.331 177.307 174.990 -0.023 0.000 1.190 44 C CA 1.164 60.102 59.018 -0.133 0.000 1.775 44 C CB -1.754 25.830 27.740 -0.259 0.000 2.067 44 C HN 0.686 nan 8.230 nan 0.000 0.463 45 c N 0.088 118.655 118.600 -0.055 0.000 2.791 45 c HA 0.259 4.829 4.570 0.000 0.000 0.270 45 c C 2.915 177.002 174.090 -0.005 0.000 1.257 45 c CA 0.246 56.548 56.329 -0.045 0.000 1.699 45 c CB -1.665 40.816 42.510 -0.048 0.000 1.904 45 c HN 0.697 nan 8.230 nan 0.000 0.603 46 R N 0.342 120.872 120.500 0.050 0.000 2.210 46 R HA 0.055 4.395 4.340 0.000 0.000 0.203 46 R C 2.246 178.598 176.300 0.088 0.000 1.010 46 R CA 0.533 56.689 56.100 0.092 0.000 1.008 46 R CB -0.073 30.306 30.300 0.132 0.000 0.923 46 R HN 0.245 nan 8.270 nan 0.000 0.469 47 R N 0.695 121.247 120.500 0.087 0.000 2.078 47 R HA -0.006 4.334 4.340 0.000 0.000 0.224 47 R C 2.024 178.324 176.300 0.001 0.000 1.149 47 R CA 1.846 57.982 56.100 0.061 0.000 0.916 47 R CB -0.567 29.781 30.300 0.079 0.000 0.821 47 R HN 0.077 nan 8.270 nan 0.000 0.434 48 M N 0.139 119.694 119.600 -0.074 0.000 2.191 48 M HA -0.335 4.145 4.480 0.000 0.000 0.246 48 M C 2.141 178.352 176.300 -0.147 0.000 1.085 48 M CA 1.862 57.045 55.300 -0.194 0.000 1.063 48 M CB -0.921 31.482 32.600 -0.328 0.000 1.336 48 M HN 0.252 nan 8.290 nan 0.000 0.398 49 L N -0.881 120.297 121.223 -0.075 0.000 2.022 49 L HA -0.173 4.167 4.340 0.000 0.000 0.204 49 L C 2.420 179.358 176.870 0.112 0.000 1.076 49 L CA 0.669 55.501 54.840 -0.013 0.000 0.749 49 L CB -0.594 41.441 42.059 -0.040 0.000 0.903 49 L HN 0.243 nan 8.230 nan 0.000 0.439 50 L N -0.069 121.221 121.223 0.111 0.000 2.054 50 L HA -0.305 4.035 4.340 0.000 0.000 0.220 50 L C 2.307 179.241 176.870 0.106 0.000 1.081 50 L CA 1.951 56.864 54.840 0.121 0.000 0.780 50 L CB -0.670 41.446 42.059 0.095 0.000 0.893 50 L HN 0.450 nan 8.230 nan 0.000 0.438 51 S N -2.611 113.139 115.700 0.082 0.000 2.614 51 S HA -0.004 4.466 4.470 0.000 0.000 0.230 51 S C 0.458 175.111 174.600 0.090 0.000 0.952 51 S CA -0.520 57.721 58.200 0.070 0.000 0.949 51 S CB -0.499 62.730 63.200 0.049 0.000 0.786 51 S HN 0.423 nan 8.310 nan 0.000 0.478 52 H N 2.557 121.620 119.070 -0.012 0.000 2.934 52 H HA 0.433 4.989 4.556 0.000 0.000 0.273 52 H C 1.193 176.514 175.328 -0.012 0.000 1.121 52 H CA -0.182 55.824 56.048 -0.069 0.000 1.451 52 H CB 0.889 30.533 29.762 -0.197 0.000 1.469 52 H HN 0.083 nan 8.280 nan 0.000 0.476 53 V N 1.233 120.999 119.914 -0.246 0.000 2.379 53 V HA -0.045 4.075 4.120 0.000 0.000 0.245 53 V C 0.699 176.511 176.094 -0.470 0.000 1.044 53 V CA 1.131 63.283 62.300 -0.247 0.000 1.036 53 V CB -0.628 31.143 31.823 -0.087 0.000 0.664 53 V HN 0.984 nan 8.190 nan 0.000 0.453 54 D N 1.193 121.162 120.400 -0.720 0.000 3.437 54 D HA -0.171 4.469 4.640 0.000 0.000 0.243 54 D C 0.180 176.401 176.300 -0.133 0.000 1.104 54 D CA 0.859 54.560 54.000 -0.499 0.000 1.009 54 D CB -1.086 39.281 40.800 -0.722 0.000 0.937 54 D HN 0.761 nan 8.370 nan 0.000 0.417 55 I N 0.295 120.837 120.570 -0.046 0.000 3.826 55 I HA 0.159 4.329 4.170 0.000 0.000 0.319 55 I C 1.530 177.672 176.117 0.042 0.000 1.394 55 I CA -0.259 61.046 61.300 0.009 0.000 1.197 55 I CB -0.877 37.131 38.000 0.014 0.000 1.096 55 I HN 0.243 nan 8.210 nan 0.000 0.409 56 I N 2.184 122.780 120.570 0.044 0.000 2.761 56 I HA -0.062 4.108 4.170 0.000 0.000 0.261 56 I C 1.947 178.124 176.117 0.101 0.000 1.198 56 I CA 1.247 62.587 61.300 0.067 0.000 1.482 56 I CB -0.531 37.503 38.000 0.056 0.000 1.100 56 I HN 0.307 nan 8.210 nan 0.000 0.445 57 N N -0.118 118.645 118.700 0.105 0.000 2.309 57 N HA -0.153 4.587 4.740 0.000 0.000 0.182 57 N C 1.462 177.082 175.510 0.184 0.000 1.018 57 N CA 1.047 54.175 53.050 0.129 0.000 0.876 57 N CB 0.075 38.631 38.487 0.115 0.000 0.972 57 N HN 0.506 nan 8.380 nan 0.000 0.434 58 E N 0.176 120.477 120.200 0.167 0.000 2.079 58 E HA -0.015 4.335 4.350 0.000 0.000 0.191 58 E C 2.037 178.737 176.600 0.166 0.000 0.961 58 E CA 0.501 57.022 56.400 0.202 0.000 0.823 58 E CB 0.214 29.992 29.700 0.129 0.000 0.789 58 E HN 0.086 nan 8.360 nan 0.000 0.459 59 V N 2.170 122.173 119.914 0.149 0.000 2.594 59 V HA -0.243 3.877 4.120 0.000 0.000 0.253 59 V C 2.317 178.554 176.094 0.238 0.000 1.069 59 V CA 1.066 63.479 62.300 0.189 0.000 1.082 59 V CB -0.649 31.233 31.823 0.098 0.000 0.680 59 V HN 0.220 nan 8.190 nan 0.000 0.469 60 I N 1.779 122.460 120.570 0.185 0.000 2.224 60 I HA -0.308 3.862 4.170 0.000 0.000 0.223 60 I C 1.919 178.108 176.117 0.120 0.000 0.979 60 I CA 2.004 63.407 61.300 0.172 0.000 1.295 60 I CB -0.824 37.289 38.000 0.189 0.000 1.002 60 I HN 0.692 nan 8.210 nan 0.000 0.381 61 H N -0.628 118.344 119.070 -0.164 0.000 4.524 61 H HA 0.011 4.567 4.556 0.000 0.000 0.196 61 H C -0.519 174.363 175.328 -0.745 0.000 1.267 61 H CA 0.656 56.491 56.048 -0.356 0.000 1.489 61 H CB -1.126 28.413 29.762 -0.372 0.000 1.733 61 H HN 0.626 nan 8.280 nan 0.000 0.815 62 Y N 0.355 120.668 120.300 0.022 0.000 3.297 62 Y HA -0.014 4.536 4.550 0.000 0.000 0.165 62 Y C 1.644 177.545 175.900 0.003 0.000 0.957 62 Y CA 1.377 59.464 58.100 -0.021 0.000 1.825 62 Y CB -0.135 38.283 38.460 -0.071 0.000 1.403 62 Y HN 0.693 nan 8.280 nan 0.000 0.297 63 T N -0.047 114.609 114.554 0.170 0.000 14.226 63 T HA -0.190 4.160 4.350 0.000 0.000 0.419 63 T C -0.026 174.717 174.700 0.071 0.000 1.441 63 T CA 0.634 62.791 62.100 0.095 0.000 2.330 63 T CB -1.141 67.767 68.868 0.067 0.000 2.755 63 T HN 0.631 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