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 2k35_1_A DATA FIRST_RESID 1 DATA SEQUENCE QIVDcWETWS RcTKWSQGGT GTLWKScNDR cKELGRKRGQ cEEKPSRcPL DATA SEQUENCE SKKAWTcIcY 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.996 176.000 -0.007 0.000 1.003 1 Q CA 0.000 55.795 55.803 -0.014 0.000 1.022 1 Q CB 0.000 28.722 28.738 -0.027 0.000 1.108 2 I N 2.928 123.499 120.570 0.002 0.000 2.329 2 I HA -0.071 nan 4.170 nan 0.000 0.295 2 I C -0.683 175.441 176.117 0.013 0.000 1.109 2 I CA -0.351 60.951 61.300 0.002 0.000 1.297 2 I CB -1.332 36.669 38.000 0.002 0.000 1.433 2 I HN -0.071 8.537 8.210 0.006 -0.395 0.509 3 V N 5.677 125.594 119.914 0.004 0.000 3.765 3 V HA -0.379 nan 4.120 nan 0.000 0.447 3 V C -2.032 174.072 176.094 0.016 0.000 0.680 3 V CA 0.472 62.773 62.300 0.001 0.000 1.894 3 V CB -1.933 29.894 31.823 0.006 0.000 2.321 3 V HN 0.402 8.589 8.190 -0.006 0.000 0.492 4 D N 3.798 124.194 120.400 -0.006 0.000 2.931 4 D HA 0.109 nan 4.640 nan 0.000 0.215 4 D C -2.639 173.631 176.300 -0.050 0.000 1.297 4 D CA -0.093 53.912 54.000 0.009 0.000 0.892 4 D CB 3.665 44.512 40.800 0.078 0.000 1.642 4 D HN -0.125 8.231 8.370 -0.022 0.000 0.560 5 c N 6.535 125.019 118.600 -0.193 0.000 2.924 5 c HA 0.402 nan 4.570 nan 0.000 0.400 5 c C -2.279 171.546 174.090 -0.441 0.000 1.032 5 c CA -0.640 55.572 56.329 -0.196 0.000 1.236 5 c CB 0.784 43.181 42.510 -0.187 0.000 1.660 5 c HN 0.129 8.154 8.230 -0.341 0.000 0.510 6 W N 6.274 127.641 121.300 0.113 0.000 3.624 6 W HA 0.371 nan 4.660 nan 0.000 0.359 6 W C -1.136 175.447 176.519 0.106 0.000 1.122 6 W CA -0.918 56.481 57.345 0.090 0.000 1.009 6 W CB 2.521 32.041 29.460 0.099 0.000 1.586 6 W HN 0.914 9.142 8.180 0.264 0.110 0.610 7 E N -3.190 117.219 120.200 0.348 0.000 2.564 7 E HA 0.084 nan 4.350 nan 0.000 0.203 7 E C -0.794 175.578 176.600 -0.380 0.000 0.867 7 E CA 0.357 56.745 56.400 -0.021 0.000 1.250 7 E CB 2.573 32.260 29.700 -0.023 0.000 1.215 7 E HN 0.020 8.659 8.360 0.464 0.000 0.566 8 T N 1.284 115.743 114.554 -0.157 0.000 2.882 8 T HA 0.197 nan 4.350 nan 0.000 0.287 8 T C 0.240 174.956 174.700 0.027 0.000 0.992 8 T CA -0.803 61.175 62.100 -0.203 0.000 1.076 8 T CB 0.557 69.369 68.868 -0.093 0.000 0.961 8 T HN -0.383 7.858 8.240 0.001 0.000 0.490 9 W N 5.689 126.938 121.300 -0.084 0.000 2.321 9 W HA -0.395 nan 4.660 nan 0.000 0.306 9 W C 1.145 177.723 176.519 0.099 0.000 1.217 9 W CA 3.647 61.107 57.345 0.192 0.000 1.257 9 W CB -0.119 29.479 29.460 0.229 0.000 1.145 9 W HN 0.571 8.795 8.180 0.073 0.000 0.509 10 S N -2.200 113.676 115.700 0.294 0.000 2.447 10 S HA -0.276 nan 4.470 nan 0.000 0.233 10 S C 1.874 176.463 174.600 -0.019 0.000 1.006 10 S CA 2.444 60.727 58.200 0.138 0.000 0.957 10 S CB -0.747 62.516 63.200 0.105 0.000 0.773 10 S HN -0.040 8.433 8.310 0.284 0.007 0.507 11 R N 2.048 122.529 120.500 -0.032 0.000 2.057 11 R HA -0.062 nan 4.340 nan 0.000 0.229 11 R C 1.852 177.957 176.300 -0.326 0.000 1.136 11 R CA 2.813 58.788 56.100 -0.208 0.000 0.952 11 R CB -0.059 29.980 30.300 -0.435 0.000 0.848 11 R HN -0.410 7.708 8.270 0.018 0.162 0.430 12 c N -4.915 113.658 118.600 -0.044 0.000 2.456 12 c HA 0.168 nan 4.570 nan 0.000 0.279 12 c C 1.577 175.679 174.090 0.020 0.000 1.427 12 c CA 1.109 57.554 56.329 0.194 0.000 1.778 12 c CB -1.898 40.782 42.510 0.282 0.000 1.842 12 c HN -0.399 7.861 8.230 0.050 0.000 0.531 13 T N -1.931 112.552 114.554 -0.119 0.000 3.035 13 T HA -0.090 nan 4.350 nan 0.000 0.259 13 T C 1.710 176.310 174.700 -0.167 0.000 1.078 13 T CA 2.821 64.836 62.100 -0.142 0.000 1.132 13 T CB -0.198 68.581 68.868 -0.148 0.000 0.900 13 T HN -0.236 7.876 8.240 -0.132 0.049 0.480 14 K N 1.128 121.331 120.400 -0.328 0.000 2.244 14 K HA 0.166 nan 4.320 nan 0.000 0.200 14 K C 0.288 176.510 176.600 -0.630 0.000 1.052 14 K CA 2.316 58.215 56.287 -0.647 0.000 0.980 14 K CB 1.348 33.077 32.500 -1.284 0.000 0.838 14 K HN -0.753 7.208 8.250 -0.314 0.100 0.481 15 W N -2.352 118.854 121.300 -0.157 0.000 3.164 15 W HA 0.174 nan 4.660 nan 0.000 0.325 15 W C -1.821 174.933 176.519 0.392 0.000 1.228 15 W CA -0.797 56.520 57.345 -0.047 0.000 1.024 15 W CB 2.229 31.443 29.460 -0.410 0.000 1.534 15 W HN 0.140 8.098 8.180 -0.194 0.106 0.614 16 S N -3.047 113.193 115.700 0.899 0.000 2.567 16 S HA 0.102 nan 4.470 nan 0.000 0.270 16 S C -1.993 172.864 174.600 0.429 0.000 1.152 16 S CA -0.884 57.717 58.200 0.669 0.000 0.835 16 S CB 2.728 66.193 63.200 0.441 0.000 1.115 16 S HN -0.182 8.605 8.310 0.795 0.000 0.459 17 Q N -2.220 117.628 119.800 0.080 0.000 3.195 17 Q HA -0.236 nan 4.340 nan 0.000 0.038 17 Q C -0.415 175.378 176.000 -0.344 0.000 1.688 17 Q CA 0.402 56.167 55.803 -0.062 0.000 0.257 17 Q CB 0.683 29.486 28.738 0.109 0.000 0.583 17 Q HN 0.435 8.722 8.270 0.028 0.000 0.322 18 G N 1.811 110.381 108.800 -0.383 0.000 2.335 18 G HA2 -0.244 nan 3.960 nan 0.000 0.268 18 G HA3 -0.244 nan 3.960 nan 0.000 0.268 18 G C -0.123 174.603 174.900 -0.290 0.000 1.228 18 G CA 0.821 45.633 45.100 -0.479 0.000 0.968 18 G HN 0.439 8.572 8.290 -0.261 0.000 0.459 19 G N 4.587 113.203 108.800 -0.307 0.000 2.194 19 G HA2 -0.293 nan 3.960 nan 0.000 0.236 19 G HA3 -0.293 nan 3.960 nan 0.000 0.236 19 G C -0.989 173.903 174.900 -0.013 0.000 0.987 19 G CA -0.412 44.627 45.100 -0.102 0.000 0.635 19 G HN -0.049 7.909 8.290 -0.553 0.000 0.520 20 T N -0.603 113.967 114.554 0.026 0.000 1.884 20 T HA -0.360 nan 4.350 nan 0.000 0.603 20 T C 0.281 175.094 174.700 0.189 0.000 0.914 20 T CA 0.346 62.504 62.100 0.097 0.000 3.205 20 T CB -1.074 67.719 68.868 -0.125 0.000 1.886 20 T HN -0.304 7.696 8.240 -0.085 0.189 0.439 21 G N 4.645 113.646 108.800 0.335 0.000 3.348 21 G HA2 0.175 nan 3.960 nan 0.000 0.180 21 G HA3 0.175 nan 3.960 nan 0.000 0.180 21 G C -0.747 174.467 174.900 0.524 0.000 1.915 21 G CA 0.872 46.168 45.100 0.326 0.000 0.937 21 G HN -0.008 8.597 8.290 0.382 -0.086 0.564 22 T N 0.017 114.759 114.554 0.313 0.000 3.130 22 T HA 0.294 nan 4.350 nan 0.000 0.288 22 T C -0.921 173.614 174.700 -0.275 0.000 0.936 22 T CA 0.830 62.958 62.100 0.046 0.000 0.897 22 T CB 0.160 69.042 68.868 0.023 0.000 1.178 22 T HN -0.315 8.172 8.240 0.228 -0.110 0.543 23 L N 3.160 124.338 121.223 -0.075 0.000 2.892 23 L HA 0.501 nan 4.340 nan 0.000 0.251 23 L C -0.776 176.130 176.870 0.060 0.000 1.339 23 L CA -1.158 53.627 54.840 -0.093 0.000 0.900 23 L CB 0.289 42.346 42.059 -0.004 0.000 1.246 23 L HN -0.683 7.869 8.230 0.166 -0.222 0.524 24 W N 0.428 121.800 121.300 0.121 0.000 2.720 24 W HA 0.007 nan 4.660 nan 0.000 0.301 24 W C 0.004 176.571 176.519 0.081 0.000 1.097 24 W CA 0.429 57.864 57.345 0.150 0.000 1.573 24 W CB -0.547 29.066 29.460 0.254 0.000 1.160 24 W HN -0.108 7.543 8.180 -0.881 0.000 0.520 25 K N -2.732 117.739 120.400 0.118 0.000 3.274 25 K HA -0.347 nan 4.320 nan 0.000 0.300 25 K C -1.333 175.327 176.600 0.101 0.000 1.230 25 K CA 0.604 56.907 56.287 0.027 0.000 0.884 25 K CB -1.062 31.415 32.500 -0.038 0.000 1.242 25 K HN 0.129 8.317 8.250 -0.103 0.000 0.467 26 S N -4.426 111.389 115.700 0.191 0.000 3.799 26 S HA -0.402 nan 4.470 nan 0.000 0.726 26 S C 0.992 175.630 174.600 0.063 0.000 1.480 26 S CA 0.845 59.091 58.200 0.076 0.000 1.488 26 S CB -0.422 62.778 63.200 0.001 0.000 0.408 26 S HN -0.466 8.006 8.310 0.367 0.058 0.868 27 c N 2.623 121.235 118.600 0.020 0.000 2.419 27 c HA -0.352 nan 4.570 nan 0.000 0.281 27 c C 1.436 175.535 174.090 0.015 0.000 1.336 27 c CA 2.785 59.121 56.329 0.013 0.000 1.770 27 c CB -1.183 41.307 42.510 -0.033 0.000 1.929 27 c HN 0.615 8.723 8.230 -0.016 0.112 0.509 28 N N -0.007 118.701 118.700 0.013 0.000 2.006 28 N HA -0.376 nan 4.740 nan 0.000 0.196 28 N C 1.749 177.267 175.510 0.015 0.000 1.057 28 N CA 3.250 56.309 53.050 0.015 0.000 0.853 28 N CB -0.420 38.073 38.487 0.011 0.000 1.051 28 N HN -0.145 8.212 8.380 0.007 0.027 0.423 29 D N -0.421 119.987 120.400 0.014 0.000 2.219 29 D HA -0.184 nan 4.640 nan 0.000 0.205 29 D C 2.336 178.644 176.300 0.014 0.000 0.970 29 D CA 2.835 56.840 54.000 0.008 0.000 0.851 29 D CB 0.249 41.047 40.800 -0.003 0.000 0.943 29 D HN -0.656 7.724 8.370 0.015 0.000 0.488 30 R N -1.932 118.587 120.500 0.030 0.000 2.237 30 R HA -0.097 nan 4.340 nan 0.000 0.219 30 R C 0.652 176.962 176.300 0.017 0.000 1.080 30 R CA 1.703 57.826 56.100 0.037 0.000 0.995 30 R CB -0.291 30.051 30.300 0.071 0.000 0.875 30 R HN -0.272 8.000 8.270 0.038 0.021 0.462 31 c N -2.870 115.736 118.600 0.010 0.000 2.935 31 c HA 0.231 nan 4.570 nan 0.000 0.308 31 c C 1.284 175.375 174.090 0.002 0.000 1.263 31 c CA 0.482 56.811 56.329 -0.001 0.000 1.738 31 c CB 0.068 42.579 42.510 0.001 0.000 2.237 31 c HN -0.460 7.603 8.230 0.014 0.176 0.600 32 K N 0.598 121.001 120.400 0.005 0.000 2.288 32 K HA -0.263 nan 4.320 nan 0.000 0.201 32 K C 2.422 179.022 176.600 -0.001 0.000 1.048 32 K CA 3.296 59.585 56.287 0.004 0.000 0.956 32 K CB -0.355 32.147 32.500 0.003 0.000 0.746 32 K HN -0.096 8.033 8.250 0.008 0.126 0.461 33 E N -0.059 120.140 120.200 -0.002 0.000 2.265 33 E HA -0.227 nan 4.350 nan 0.000 0.196 33 E C 0.847 177.443 176.600 -0.006 0.000 0.996 33 E CA 2.535 58.933 56.400 -0.004 0.000 0.832 33 E CB -0.557 29.142 29.700 -0.002 0.000 0.756 33 E HN -0.299 8.024 8.360 0.001 0.037 0.491 34 L N -2.438 118.780 121.223 -0.008 0.000 2.808 34 L HA 0.217 nan 4.340 nan 0.000 0.246 34 L C -0.608 176.258 176.870 -0.007 0.000 1.153 34 L CA -0.865 53.968 54.840 -0.011 0.000 0.956 34 L CB 0.682 42.729 42.059 -0.020 0.000 1.270 34 L HN -0.736 7.333 8.230 -0.007 0.156 0.528 35 G N -0.613 108.186 108.800 -0.002 0.000 2.256 35 G HA2 -0.405 nan 3.960 nan 0.000 0.272 35 G HA3 -0.405 nan 3.960 nan 0.000 0.272 35 G C -0.111 174.793 174.900 0.007 0.000 1.076 35 G CA 0.340 45.441 45.100 0.002 0.000 0.882 35 G HN -0.577 7.502 8.290 -0.002 0.210 0.497 36 R N -2.104 118.401 120.500 0.009 0.000 2.758 36 R HA 0.258 nan 4.340 nan 0.000 0.265 36 R C -0.513 175.806 176.300 0.032 0.000 1.016 36 R CA -2.652 53.460 56.100 0.020 0.000 1.040 36 R CB 1.836 32.141 30.300 0.009 0.000 1.152 36 R HN -0.469 7.804 8.270 0.005 0.000 0.503 37 K N 0.855 121.286 120.400 0.052 0.000 2.021 37 K HA -0.102 nan 4.320 nan 0.000 0.205 37 K C -0.196 176.441 176.600 0.062 0.000 1.047 37 K CA 2.395 58.714 56.287 0.053 0.000 0.943 37 K CB 0.193 32.728 32.500 0.058 0.000 0.725 37 K HN 0.365 8.655 8.250 0.066 0.000 0.439 38 R N -4.524 116.033 120.500 0.094 0.000 2.870 38 R HA 0.273 nan 4.340 nan 0.000 0.262 38 R C -2.245 174.135 176.300 0.133 0.000 1.112 38 R CA -1.593 54.568 56.100 0.101 0.000 0.976 38 R CB 3.133 33.497 30.300 0.107 0.000 1.261 38 R HN -0.539 7.805 8.270 0.122 0.000 0.453 39 G N -2.263 106.610 108.800 0.120 0.000 2.719 39 G HA2 0.348 nan 3.960 nan 0.000 0.298 39 G HA3 0.348 nan 3.960 nan 0.000 0.298 39 G C -1.811 173.135 174.900 0.078 0.000 1.411 39 G CA -0.092 45.064 45.100 0.094 0.000 0.991 39 G HN 0.026 8.375 8.290 0.099 0.000 0.509 40 Q N 0.607 120.477 119.800 0.117 0.000 2.340 40 Q HA 0.308 nan 4.340 nan 0.000 0.268 40 Q C -0.213 175.607 176.000 -0.301 0.000 1.031 40 Q CA -2.249 53.530 55.803 -0.040 0.000 0.804 40 Q CB 3.731 32.701 28.738 0.387 0.000 1.286 40 Q HN 0.396 8.666 8.270 0.164 0.098 0.448 41 c N 5.522 123.600 118.600 -0.869 0.000 2.667 41 c HA -0.024 nan 4.570 nan 0.000 0.385 41 c C -0.202 173.654 174.090 -0.389 0.000 1.299 41 c CA 0.591 56.616 56.329 -0.507 0.000 1.554 41 c CB -2.213 40.072 42.510 -0.376 0.000 2.275 41 c HN 0.593 7.761 8.230 -1.770 0.000 0.588 42 E N 5.284 125.281 120.200 -0.338 0.000 2.249 42 E HA 0.254 nan 4.350 nan 0.000 0.263 42 E C -1.180 175.098 176.600 -0.537 0.000 0.950 42 E CA -2.405 53.757 56.400 -0.398 0.000 0.827 42 E CB 3.170 32.771 29.700 -0.165 0.000 1.220 42 E HN 0.561 8.773 8.360 -0.247 0.000 0.411 43 E N 2.002 121.874 120.200 -0.546 0.000 1.852 43 E HA -0.085 nan 4.350 nan 0.000 0.276 43 E C -1.038 175.457 176.600 -0.175 0.000 1.163 43 E CA -0.075 56.081 56.400 -0.408 0.000 1.117 43 E CB -0.427 29.102 29.700 -0.285 0.000 1.124 43 E HN 0.220 8.303 8.360 -0.463 0.000 0.458 44 K N 2.678 122.998 120.400 -0.134 0.000 2.530 44 K HA 0.402 nan 4.320 nan 0.000 0.230 44 K C -1.277 175.300 176.600 -0.037 0.000 1.002 44 K CA -3.871 52.371 56.287 -0.075 0.000 1.014 44 K CB -0.195 32.255 32.500 -0.083 0.000 1.286 44 K HN -0.378 7.747 8.250 -0.154 0.032 0.480 45 P HA 0.047 nan 4.420 nan 0.000 0.237 45 P C 0.625 177.919 177.300 -0.011 0.000 1.178 45 P CA 1.211 64.311 63.100 -0.001 0.000 0.766 45 P CB -0.149 31.557 31.700 0.010 0.000 0.876 46 S N 0.256 115.944 115.700 -0.020 0.000 2.507 46 S HA -0.106 nan 4.470 nan 0.000 0.235 46 S C 0.749 175.335 174.600 -0.024 0.000 0.988 46 S CA 2.258 60.445 58.200 -0.021 0.000 0.944 46 S CB -0.585 62.600 63.200 -0.026 0.000 0.762 46 S HN 0.274 8.487 8.310 -0.025 0.082 0.526 47 R N -2.079 118.406 120.500 -0.025 0.000 2.592 47 R HA 0.296 nan 4.340 nan 0.000 0.439 47 R C -2.228 174.056 176.300 -0.027 0.000 0.995 47 R CA -0.573 55.511 56.100 -0.027 0.000 1.141 47 R CB 1.741 32.022 30.300 -0.031 0.000 1.495 47 R HN -0.693 7.500 8.270 -0.025 0.061 0.579 48 c N 2.079 120.666 118.600 -0.022 0.000 2.291 48 c HA 0.514 nan 4.570 nan 0.000 0.322 48 c C -1.757 172.314 174.090 -0.031 0.000 1.205 48 c CA -3.002 53.312 56.329 -0.024 0.000 1.495 48 c CB 1.051 43.565 42.510 0.007 0.000 2.127 48 c HN -0.478 7.624 8.230 -0.017 0.118 0.452 49 P HA -0.133 nan 4.420 nan 0.000 0.225 49 P C -0.908 176.362 177.300 -0.049 0.000 1.148 49 P CA 1.357 64.426 63.100 -0.052 0.000 0.779 49 P CB 0.130 31.788 31.700 -0.071 0.000 0.780 50 L N 0.179 121.370 121.223 -0.055 0.000 2.417 50 L HA 0.277 nan 4.340 nan 0.000 0.258 50 L C 0.023 176.894 176.870 0.001 0.000 1.088 50 L CA -1.262 53.555 54.840 -0.038 0.000 0.975 50 L CB -0.703 41.316 42.059 -0.068 0.000 1.341 50 L HN -0.826 7.314 8.230 -0.065 0.051 0.431 51 S N 4.465 120.170 115.700 0.008 0.000 2.442 51 S HA -0.247 nan 4.470 nan 0.000 0.236 51 S C 0.682 175.311 174.600 0.049 0.000 1.007 51 S CA 2.775 60.991 58.200 0.028 0.000 0.965 51 S CB -0.297 62.914 63.200 0.017 0.000 0.773 51 S HN 0.340 8.648 8.310 -0.003 0.000 0.504 52 K N -0.032 120.390 120.400 0.038 0.000 2.280 52 K HA -0.128 nan 4.320 nan 0.000 0.202 52 K C 0.284 176.930 176.600 0.076 0.000 1.047 52 K CA 1.459 57.774 56.287 0.046 0.000 0.942 52 K CB -0.353 32.163 32.500 0.026 0.000 0.739 52 K HN -0.192 8.034 8.250 0.021 0.037 0.457 53 K N -2.064 118.391 120.400 0.092 0.000 2.157 53 K HA 0.031 nan 4.320 nan 0.000 0.207 53 K C 0.356 177.132 176.600 0.294 0.000 1.030 53 K CA -0.335 56.041 56.287 0.150 0.000 0.965 53 K CB 0.940 33.510 32.500 0.117 0.000 0.877 53 K HN -0.531 7.601 8.250 0.068 0.159 0.460 54 A N -3.213 119.736 122.820 0.215 0.000 2.872 54 A HA -0.311 nan 4.320 nan 0.000 0.273 54 A C -1.105 176.632 177.584 0.254 0.000 1.442 54 A CA 1.002 53.152 52.037 0.189 0.000 0.801 54 A CB -1.233 17.847 19.000 0.134 0.000 1.031 54 A HN -0.144 8.088 8.150 0.136 0.000 0.582 55 W N -2.782 118.551 121.300 0.056 0.000 2.417 55 W HA 0.269 nan 4.660 nan 0.000 0.315 55 W C -1.774 174.783 176.519 0.063 0.000 1.045 55 W CA -1.368 56.023 57.345 0.076 0.000 1.221 55 W CB 1.435 30.970 29.460 0.125 0.000 1.309 55 W HN -0.617 7.793 8.180 0.423 0.024 0.453 56 T N 5.302 119.925 114.554 0.115 0.000 2.900 56 T HA 0.616 nan 4.350 nan 0.000 0.303 56 T C -2.020 172.660 174.700 -0.033 0.000 1.142 56 T CA -0.941 61.199 62.100 0.068 0.000 1.007 56 T CB 3.547 72.425 68.868 0.018 0.000 1.156 56 T HN 0.691 8.912 8.240 -0.031 0.000 0.490 57 c N 7.814 126.397 118.600 -0.028 0.000 2.619 57 c HA 0.303 nan 4.570 nan 0.000 0.389 57 c C 0.050 174.069 174.090 -0.118 0.000 1.314 57 c CA 0.195 56.461 56.329 -0.105 0.000 1.678 57 c CB -1.291 41.175 42.510 -0.074 0.000 2.398 57 c HN 0.438 9.087 8.230 0.037 -0.396 0.582 58 I N 8.720 129.188 120.570 -0.171 0.000 2.337 58 I HA 0.029 nan 4.170 nan 0.000 0.291 58 I C -0.369 175.511 176.117 -0.394 0.000 1.046 58 I CA -1.899 59.229 61.300 -0.286 0.000 1.324 58 I CB -0.197 37.586 38.000 -0.363 0.000 1.409 58 I HN 0.951 8.938 8.210 -0.164 0.125 0.494 59 c N 8.580 126.995 118.600 -0.307 0.000 2.632 59 c HA 0.012 nan 4.570 nan 0.000 0.415 59 c C -0.857 173.026 174.090 -0.344 0.000 1.332 59 c CA 0.686 56.885 56.329 -0.217 0.000 1.874 59 c CB -1.873 40.570 42.510 -0.112 0.000 2.596 59 c HN 0.597 8.834 8.230 -0.239 -0.151 0.590 60 Y N 0.000 120.298 120.300 -0.003 0.000 2.660 60 Y HA 0.000 nan 4.550 nan 0.000 0.201 60 Y CA 0.000 58.102 58.100 0.004 0.000 1.940 60 Y CB 0.000 38.467 38.460 0.012 0.000 1.050 60 Y HN 0.000 8.229 8.280 0.115 0.120 0.758