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 1djt_1_B DATA FIRST_RESID 1 DATA SEQUENCE VRDAYIAKPH NcVYEcARNE YcNDLcTKNG AKSGYcQWVG KYGNGcWcIE DATA SEQUENCE LPDNVPIRVP GKcH 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.074 176.094 -0.034 0.000 1.182 1 V CA 0.000 62.282 62.300 -0.031 0.000 1.235 1 V CB 0.000 31.803 31.823 -0.033 0.000 1.184 2 R N 0.338 120.804 120.500 -0.058 0.000 2.680 2 R HA 0.637 4.909 4.340 -0.114 0.000 0.269 2 R C -1.991 174.223 176.300 -0.144 0.000 1.026 2 R CA -0.471 55.589 56.100 -0.066 0.000 0.889 2 R CB 1.528 31.800 30.300 -0.047 0.000 1.241 2 R HN 0.745 nan 8.270 nan 0.000 0.463 3 D N 0.692 120.995 120.400 -0.161 0.000 2.249 3 D HA 0.708 5.279 4.640 -0.114 0.000 0.246 3 D C -0.378 175.500 176.300 -0.704 0.000 1.114 3 D CA 0.148 53.915 54.000 -0.387 0.000 0.854 3 D CB 1.664 42.401 40.800 -0.106 0.000 1.132 3 D HN 0.756 nan 8.370 nan 0.000 0.461 4 A N 1.819 123.915 122.820 -1.206 0.000 2.566 4 A HA 0.422 4.674 4.320 -0.114 0.000 0.290 4 A C -1.726 175.407 177.584 -0.751 0.000 1.071 4 A CA -0.875 50.606 52.037 -0.927 0.000 0.658 4 A CB 0.417 19.258 19.000 -0.265 0.000 1.285 4 A HN 0.404 nan 8.150 nan 0.000 0.427 5 Y N 0.692 120.891 120.300 -0.168 0.000 2.480 5 Y HA 0.359 4.846 4.550 -0.104 0.000 0.341 5 Y C 0.940 176.828 175.900 -0.021 0.000 1.031 5 Y CA 0.417 58.550 58.100 0.056 0.000 1.295 5 Y CB 0.665 39.264 38.460 0.231 0.000 1.162 5 Y HN 0.603 nan 8.280 nan 0.000 0.523 6 I N 3.655 124.298 120.570 0.122 0.000 2.710 6 I HA 0.212 4.314 4.170 -0.114 0.000 0.286 6 I C 0.075 176.317 176.117 0.207 0.000 1.181 6 I CA 0.001 61.366 61.300 0.108 0.000 1.430 6 I CB 0.344 38.371 38.000 0.045 0.000 1.367 6 I HN 0.723 nan 8.210 nan 0.000 0.577 7 A N 7.939 130.833 122.820 0.122 0.000 2.301 7 A HA 0.394 4.645 4.320 -0.114 0.000 0.312 7 A C -0.404 177.207 177.584 0.045 0.000 1.182 7 A CA -0.711 51.353 52.037 0.045 0.000 0.826 7 A CB 0.749 19.729 19.000 -0.033 0.000 1.134 7 A HN 0.793 nan 8.150 nan 0.000 0.501 8 K N 2.465 122.724 120.400 -0.235 0.000 2.143 8 K HA 0.460 4.712 4.320 -0.114 0.000 0.272 8 K C -2.714 173.705 176.600 -0.302 0.000 1.001 8 K CA -1.973 54.044 56.287 -0.450 0.000 0.915 8 K CB 0.794 32.739 32.500 -0.925 0.000 1.047 8 K HN 0.329 nan 8.250 nan 0.000 0.458 9 P HA -0.016 nan 4.420 nan 0.000 0.265 9 P C -1.431 175.571 177.300 -0.498 0.000 1.193 9 P CA 0.235 63.059 63.100 -0.460 0.000 0.765 9 P CB 0.316 31.664 31.700 -0.587 0.000 0.823 10 H N 2.530 121.405 119.070 -0.326 0.000 2.638 10 H HA 0.285 4.773 4.556 -0.113 0.000 0.303 10 H C 0.280 175.395 175.328 -0.355 0.000 1.034 10 H CA -0.409 55.366 56.048 -0.455 0.000 1.225 10 H CB 0.166 29.386 29.762 -0.904 0.000 1.394 10 H HN 0.321 nan 8.280 nan 0.000 0.477 11 N N 1.659 120.304 118.700 -0.092 0.000 2.756 11 N HA -0.183 4.489 4.740 -0.114 0.000 0.248 11 N C -1.505 173.944 175.510 -0.101 0.000 1.062 11 N CA 0.321 53.333 53.050 -0.064 0.000 0.696 11 N CB -1.351 37.157 38.487 0.035 0.000 0.946 11 N HN 0.517 nan 8.380 nan 0.000 0.548 12 c N -0.374 118.139 118.600 -0.146 0.000 2.493 12 c HA 0.795 5.297 4.570 -0.114 0.000 0.326 12 c C 1.222 175.214 174.090 -0.164 0.000 1.200 12 c CA -1.040 55.197 56.329 -0.154 0.000 1.739 12 c CB 1.029 43.432 42.510 -0.178 0.000 2.300 12 c HN 0.329 nan 8.230 nan 0.000 0.500 13 V N 0.265 120.113 119.914 -0.110 0.000 3.385 13 V HA 0.423 4.475 4.120 -0.114 0.000 0.301 13 V C -1.005 175.079 176.094 -0.018 0.000 1.082 13 V CA -0.382 61.921 62.300 0.005 0.000 1.085 13 V CB 0.312 32.193 31.823 0.095 0.000 1.152 13 V HN 0.752 nan 8.190 nan 0.000 0.465 14 Y N 0.880 121.254 120.300 0.123 0.000 2.404 14 Y HA 0.430 4.912 4.550 -0.113 0.000 0.344 14 Y C 0.894 176.916 175.900 0.204 0.000 0.970 14 Y CA -0.143 58.051 58.100 0.157 0.000 1.180 14 Y CB 0.459 39.017 38.460 0.165 0.000 1.138 14 Y HN 0.736 nan 8.280 nan 0.000 0.510 15 E N 2.742 123.101 120.200 0.266 0.000 2.409 15 E HA 0.377 4.659 4.350 -0.114 0.000 0.257 15 E C -0.561 176.154 176.600 0.192 0.000 1.150 15 E CA -0.116 56.403 56.400 0.199 0.000 0.942 15 E CB 0.659 30.417 29.700 0.097 0.000 0.979 15 E HN 0.726 nan 8.360 nan 0.000 0.447 16 c N -2.164 116.507 118.600 0.118 0.000 3.285 16 c HA 0.797 5.299 4.570 -0.114 0.000 0.325 16 c C 0.168 174.269 174.090 0.019 0.000 1.304 16 c CA -0.393 55.966 56.329 0.051 0.000 1.319 16 c CB 0.725 43.373 42.510 0.229 0.000 1.640 16 c HN 0.723 nan 8.230 nan 0.000 0.477 17 A N 0.666 123.464 122.820 -0.036 0.000 2.653 17 A HA 0.624 4.876 4.320 -0.114 0.000 0.248 17 A C 0.324 177.954 177.584 0.077 0.000 1.211 17 A CA 0.102 52.134 52.037 -0.008 0.000 0.991 17 A CB 0.172 19.118 19.000 -0.090 0.000 1.252 17 A HN 1.157 nan 8.150 nan 0.000 0.593 18 R N -0.973 119.593 120.500 0.109 0.000 2.643 18 R HA 0.422 4.694 4.340 -0.114 0.000 0.269 18 R C -0.872 175.542 176.300 0.191 0.000 1.037 18 R CA -0.751 55.441 56.100 0.153 0.000 0.894 18 R CB 0.451 30.813 30.300 0.103 0.000 1.238 18 R HN -0.099 nan 8.270 nan 0.000 0.459 19 N N 1.311 120.121 118.700 0.183 0.000 2.188 19 N HA -0.139 4.533 4.740 -0.114 0.000 0.184 19 N C 0.550 176.156 175.510 0.160 0.000 1.018 19 N CA 1.596 54.755 53.050 0.181 0.000 0.858 19 N CB 0.037 38.633 38.487 0.182 0.000 0.989 19 N HN 0.610 nan 8.380 nan 0.000 0.426 20 E N 0.197 120.482 120.200 0.141 0.000 2.153 20 E HA -0.166 4.116 4.350 -0.114 0.000 0.194 20 E C 1.695 178.368 176.600 0.122 0.000 0.988 20 E CA 0.563 57.029 56.400 0.109 0.000 0.811 20 E CB -0.450 29.304 29.700 0.090 0.000 0.746 20 E HN 0.494 nan 8.360 nan 0.000 0.466 21 Y N 0.325 120.642 120.300 0.029 0.000 2.165 21 Y HA -0.332 4.147 4.550 -0.118 0.000 0.286 21 Y C 1.987 177.879 175.900 -0.013 0.000 1.155 21 Y CA 1.626 59.732 58.100 0.010 0.000 1.164 21 Y CB -0.254 38.222 38.460 0.026 0.000 0.978 21 Y HN 0.084 nan 8.280 nan 0.000 0.513 22 c N -0.071 118.582 118.600 0.089 0.000 2.466 22 c HA -0.095 4.407 4.570 -0.114 0.000 0.278 22 c C 2.526 176.585 174.090 -0.051 0.000 1.288 22 c CA 1.305 57.623 56.329 -0.017 0.000 1.722 22 c CB -1.544 41.017 42.510 0.085 0.000 2.017 22 c HN 0.689 nan 8.230 nan 0.000 0.488 23 N N 1.242 119.948 118.700 0.011 0.000 2.120 23 N HA -0.166 4.506 4.740 -0.114 0.000 0.188 23 N C 1.275 176.751 175.510 -0.056 0.000 1.024 23 N CA 1.943 54.992 53.050 -0.001 0.000 0.852 23 N CB -0.294 38.212 38.487 0.032 0.000 1.003 23 N HN 0.547 nan 8.380 nan 0.000 0.424 24 D N -0.561 119.792 120.400 -0.077 0.000 2.092 24 D HA -0.169 4.403 4.640 -0.114 0.000 0.193 24 D C 1.948 178.143 176.300 -0.175 0.000 0.994 24 D CA 0.990 54.924 54.000 -0.109 0.000 0.828 24 D CB -0.308 40.426 40.800 -0.110 0.000 0.963 24 D HN 0.261 nan 8.370 nan 0.000 0.450 25 L N 0.123 121.175 121.223 -0.286 0.000 2.012 25 L HA -0.145 4.127 4.340 -0.114 0.000 0.210 25 L C 2.283 179.003 176.870 -0.249 0.000 1.073 25 L CA 1.727 56.353 54.840 -0.357 0.000 0.748 25 L CB -0.718 40.988 42.059 -0.588 0.000 0.891 25 L HN 0.286 nan 8.230 nan 0.000 0.431 26 c N -0.622 117.865 118.600 -0.189 0.000 2.432 26 c HA -0.150 4.352 4.570 -0.114 0.000 0.277 26 c C 2.856 176.884 174.090 -0.104 0.000 1.249 26 c CA 1.390 57.639 56.329 -0.133 0.000 1.725 26 c CB -1.505 40.949 42.510 -0.094 0.000 2.028 26 c HN 0.778 nan 8.230 nan 0.000 0.477 27 T N -0.722 113.780 114.554 -0.087 0.000 2.867 27 T HA -0.133 4.148 4.350 -0.114 0.000 0.268 27 T C 1.607 176.265 174.700 -0.070 0.000 1.057 27 T CA 1.202 63.263 62.100 -0.066 0.000 1.136 27 T CB -0.367 68.472 68.868 -0.049 0.000 0.874 27 T HN 0.551 nan 8.240 nan 0.000 0.466 28 K N 1.188 121.535 120.400 -0.088 0.000 2.147 28 K HA 0.047 4.298 4.320 -0.114 0.000 0.205 28 K C 1.797 178.353 176.600 -0.074 0.000 1.049 28 K CA 1.059 57.298 56.287 -0.081 0.000 0.936 28 K CB -0.084 32.356 32.500 -0.100 0.000 0.722 28 K HN 0.358 nan 8.250 nan 0.000 0.446 29 N N -0.347 118.302 118.700 -0.086 0.000 2.314 29 N HA 0.012 4.684 4.740 -0.114 0.000 0.200 29 N C 0.567 176.040 175.510 -0.061 0.000 1.135 29 N CA 0.815 53.822 53.050 -0.073 0.000 0.835 29 N CB 1.350 39.787 38.487 -0.084 0.000 0.989 29 N HN 0.373 nan 8.380 nan 0.000 0.478 30 G N 0.265 109.030 108.800 -0.057 0.000 2.175 30 G HA2 -0.260 3.632 3.960 -0.114 0.000 0.244 30 G HA3 -0.260 3.632 3.960 -0.114 0.000 0.244 30 G C 0.326 175.196 174.900 -0.050 0.000 0.982 30 G CA 0.138 45.209 45.100 -0.047 0.000 0.641 30 G HN 0.559 nan 8.290 nan 0.000 0.527 31 A N 0.012 122.795 122.820 -0.061 0.000 2.346 31 A HA 0.688 4.940 4.320 -0.114 0.000 0.252 31 A C 1.419 178.974 177.584 -0.048 0.000 1.089 31 A CA 1.190 53.189 52.037 -0.064 0.000 0.797 31 A CB 0.381 19.330 19.000 -0.084 0.000 1.047 31 A HN 0.477 nan 8.150 nan 0.000 0.494 32 K N -0.339 120.036 120.400 -0.042 0.000 2.097 32 K HA -0.049 4.203 4.320 -0.114 0.000 0.205 32 K C 0.456 177.043 176.600 -0.022 0.000 1.050 32 K CA 1.554 57.824 56.287 -0.028 0.000 0.938 32 K CB -0.123 32.363 32.500 -0.023 0.000 0.718 32 K HN 0.964 nan 8.250 nan 0.000 0.442 33 S N -2.768 112.920 115.700 -0.020 0.000 2.669 33 S HA 0.618 5.019 4.470 -0.114 0.000 0.266 33 S C -0.562 174.048 174.600 0.017 0.000 1.149 33 S CA -0.675 57.525 58.200 0.001 0.000 0.842 33 S CB 1.354 64.562 63.200 0.013 0.000 1.160 33 S HN 0.277 nan 8.310 nan 0.000 0.487 34 G N -0.438 108.402 108.800 0.066 0.000 2.559 34 G HA2 0.721 4.613 3.960 -0.114 0.000 0.291 34 G HA3 0.721 4.613 3.960 -0.114 0.000 0.291 34 G C -1.721 173.333 174.900 0.256 0.000 1.424 34 G CA -0.133 45.052 45.100 0.141 0.000 0.786 34 G HN 1.960 nan 8.290 nan 0.000 0.485 35 Y N -2.338 118.015 120.300 0.089 0.000 2.705 35 Y HA 0.656 5.177 4.550 -0.049 0.000 0.332 35 Y C -0.723 175.245 175.900 0.115 0.000 1.221 35 Y CA -1.561 56.586 58.100 0.080 0.000 1.059 35 Y CB 1.237 39.720 38.460 0.038 0.000 1.298 35 Y HN 0.853 nan 8.280 nan 0.000 0.459 36 c N 3.463 121.895 118.600 -0.280 0.000 2.256 36 c HA 0.392 4.894 4.570 -0.114 0.000 0.333 36 c C -0.166 173.568 174.090 -0.593 0.000 1.183 36 c CA 0.033 56.229 56.329 -0.221 0.000 1.692 36 c CB -1.044 41.542 42.510 0.126 0.000 2.274 36 c HN 0.843 nan 8.230 nan 0.000 0.509 37 Q N 4.940 124.383 119.800 -0.594 0.000 2.296 37 Q HA 0.246 4.517 4.340 -0.114 0.000 0.257 37 Q C 0.088 176.113 176.000 0.042 0.000 0.942 37 Q CA -0.419 55.078 55.803 -0.510 0.000 0.939 37 Q CB 0.581 29.041 28.738 -0.463 0.000 1.198 37 Q HN 0.898 nan 8.270 nan 0.000 0.429 38 W N 3.216 124.481 121.300 -0.059 0.000 2.576 38 W HA 0.170 4.791 4.660 -0.065 0.000 0.270 38 W C -0.095 176.446 176.519 0.037 0.000 1.255 38 W CA -0.069 57.281 57.345 0.007 0.000 1.314 38 W CB 0.118 29.584 29.460 0.010 0.000 1.101 38 W HN 0.286 nan 8.180 nan 0.000 0.595 39 V N -0.602 119.444 119.914 0.220 0.000 2.760 39 V HA 0.915 4.967 4.120 -0.114 0.000 0.309 39 V C 0.279 176.432 176.094 0.098 0.000 1.077 39 V CA -0.369 62.021 62.300 0.149 0.000 0.910 39 V CB 1.288 33.178 31.823 0.112 0.000 1.008 39 V HN 0.068 nan 8.190 nan 0.000 0.424 40 G N 2.851 111.721 108.800 0.117 0.000 2.325 40 G HA2 0.297 4.189 3.960 -0.114 0.000 0.295 40 G HA3 0.297 4.189 3.960 -0.114 0.000 0.295 40 G C -0.205 174.737 174.900 0.069 0.000 1.274 40 G CA -0.454 44.708 45.100 0.104 0.000 0.857 40 G HN 0.374 nan 8.290 nan 0.000 0.499 41 K N -0.738 119.690 120.400 0.048 0.000 2.074 41 K HA -0.079 4.173 4.320 -0.114 0.000 0.209 41 K C 1.160 177.465 176.600 -0.492 0.000 1.048 41 K CA 1.804 57.938 56.287 -0.256 0.000 0.926 41 K CB -0.368 31.940 32.500 -0.319 0.000 0.713 41 K HN 0.539 nan 8.250 nan 0.000 0.444 42 Y N -0.154 120.050 120.300 -0.159 0.000 2.720 42 Y HA 0.277 4.758 4.550 -0.116 0.000 0.268 42 Y C 1.223 176.986 175.900 -0.229 0.000 1.142 42 Y CA -0.120 57.773 58.100 -0.345 0.000 1.193 42 Y CB 0.587 38.621 38.460 -0.709 0.000 1.176 42 Y HN 0.271 nan 8.280 nan 0.000 0.542 43 G N 1.359 110.199 108.800 0.066 0.000 2.539 43 G HA2 -0.347 3.545 3.960 -0.114 0.000 0.256 43 G HA3 -0.347 3.545 3.960 -0.114 0.000 0.256 43 G C -0.225 174.829 174.900 0.256 0.000 1.233 43 G CA -0.248 44.933 45.100 0.135 0.000 0.936 43 G HN 0.421 nan 8.290 nan 0.000 0.571 44 N N 2.184 121.011 118.700 0.212 0.000 2.468 44 N HA 0.495 5.167 4.740 -0.114 0.000 0.265 44 N C 0.323 176.032 175.510 0.331 0.000 1.199 44 N CA 1.596 54.802 53.050 0.261 0.000 0.928 44 N CB 0.385 38.971 38.487 0.164 0.000 1.059 44 N HN 1.814 nan 8.380 nan 0.000 0.467 45 G N 1.754 110.809 108.800 0.425 0.000 2.356 45 G HA2 0.185 4.077 3.960 -0.114 0.000 0.294 45 G HA3 0.185 4.077 3.960 -0.114 0.000 0.294 45 G C -1.325 173.772 174.900 0.329 0.000 1.423 45 G CA -0.645 44.727 45.100 0.452 0.000 0.806 45 G HN 0.655 nan 8.290 nan 0.000 0.527 46 c N 1.196 119.987 118.600 0.318 0.000 2.632 46 c HA 0.486 4.988 4.570 -0.114 0.000 0.415 46 c C 0.164 174.323 174.090 0.115 0.000 1.332 46 c CA -0.257 56.172 56.329 0.166 0.000 1.874 46 c CB -0.452 42.138 42.510 0.132 0.000 2.596 46 c HN 0.492 nan 8.230 nan 0.000 0.590 47 W N 4.349 125.518 121.300 -0.219 0.000 2.417 47 W HA 0.543 5.133 4.660 -0.117 0.000 0.315 47 W C -1.169 175.323 176.519 -0.045 0.000 1.045 47 W CA -0.672 56.524 57.345 -0.248 0.000 1.221 47 W CB 1.453 30.711 29.460 -0.337 0.000 1.309 47 W HN 0.590 nan 8.180 nan 0.000 0.453 48 c N 7.164 125.500 118.600 -0.439 0.000 2.376 48 c HA 0.472 4.974 4.570 -0.114 0.000 0.335 48 c C 0.620 174.459 174.090 -0.419 0.000 1.229 48 c CA -0.779 55.376 56.329 -0.291 0.000 1.867 48 c CB 1.033 43.411 42.510 -0.219 0.000 2.319 48 c HN 0.583 nan 8.230 nan 0.000 0.515 49 I N 2.822 123.289 120.570 -0.172 0.000 2.304 49 I HA 0.182 4.283 4.170 -0.114 0.000 0.291 49 I C 0.196 176.254 176.117 -0.098 0.000 1.018 49 I CA 0.371 61.608 61.300 -0.105 0.000 1.260 49 I CB 0.261 38.261 38.000 -0.000 0.000 1.390 49 I HN 0.944 nan 8.210 nan 0.000 0.475 50 E N 4.349 124.486 120.200 -0.105 0.000 2.246 50 E HA -0.227 4.055 4.350 -0.114 0.000 0.211 50 E C -0.853 175.696 176.600 -0.084 0.000 1.278 50 E CA -0.021 56.333 56.400 -0.076 0.000 0.694 50 E CB -0.963 28.711 29.700 -0.044 0.000 1.166 50 E HN 0.428 nan 8.360 nan 0.000 0.370 51 L N 1.090 122.243 121.223 -0.116 0.000 2.410 51 L HA 0.235 4.507 4.340 -0.114 0.000 0.273 51 L C -2.056 174.772 176.870 -0.070 0.000 1.152 51 L CA -1.248 53.532 54.840 -0.100 0.000 0.855 51 L CB 0.400 42.381 42.059 -0.130 0.000 1.129 51 L HN -0.115 nan 8.230 nan 0.000 0.463 52 P HA 0.061 nan 4.420 nan 0.000 0.269 52 P C -0.210 177.069 177.300 -0.034 0.000 1.215 52 P CA -0.076 63.000 63.100 -0.039 0.000 0.780 52 P CB 0.511 32.191 31.700 -0.033 0.000 0.898 53 D N 1.155 121.540 120.400 -0.025 0.000 2.221 53 D HA -0.149 4.423 4.640 -0.114 0.000 0.204 53 D C 1.294 177.585 176.300 -0.015 0.000 0.982 53 D CA 1.266 55.255 54.000 -0.019 0.000 0.857 53 D CB -0.468 40.325 40.800 -0.012 0.000 0.934 53 D HN 0.503 nan 8.370 nan 0.000 0.475 54 N N 0.459 119.150 118.700 -0.015 0.000 2.398 54 N HA -0.059 4.613 4.740 -0.114 0.000 0.188 54 N C -0.135 175.368 175.510 -0.012 0.000 1.122 54 N CA 0.073 53.116 53.050 -0.011 0.000 0.866 54 N CB 0.279 38.760 38.487 -0.010 0.000 0.970 54 N HN -0.066 nan 8.380 nan 0.000 0.462 55 V N 2.372 122.276 119.914 -0.018 0.000 2.350 55 V HA 0.347 4.399 4.120 -0.114 0.000 0.276 55 V C -2.126 173.960 176.094 -0.013 0.000 1.028 55 V CA -1.683 60.606 62.300 -0.018 0.000 0.860 55 V CB 1.276 33.082 31.823 -0.029 0.000 0.990 55 V HN 0.012 nan 8.190 nan 0.000 0.453 56 P HA 0.244 nan 4.420 nan 0.000 0.267 56 P C -0.396 176.902 177.300 -0.003 0.000 1.200 56 P CA 0.197 63.295 63.100 -0.004 0.000 0.772 56 P CB 0.462 32.160 31.700 -0.003 0.000 0.855 57 I N -1.688 118.875 120.570 -0.010 0.000 2.957 57 I HA 0.712 4.814 4.170 -0.114 0.000 0.310 57 I C -0.023 176.064 176.117 -0.050 0.000 1.063 57 I CA -1.924 59.370 61.300 -0.011 0.000 1.033 57 I CB 1.965 39.961 38.000 -0.006 0.000 1.230 57 I HN -0.060 nan 8.210 nan 0.000 0.447 58 R N 2.636 123.075 120.500 -0.101 0.000 2.442 58 R HA 0.530 4.802 4.340 -0.114 0.000 0.291 58 R C -0.782 175.310 176.300 -0.347 0.000 1.069 58 R CA -0.008 55.889 56.100 -0.337 0.000 1.022 58 R CB 0.410 30.328 30.300 -0.636 0.000 0.976 58 R HN 0.677 nan 8.270 nan 0.000 0.443 59 V N 1.745 121.492 119.914 -0.278 0.000 3.141 59 V HA 0.763 4.815 4.120 -0.114 0.000 0.312 59 V C -2.511 173.582 176.094 -0.002 0.000 1.157 59 V CA -2.943 59.324 62.300 -0.055 0.000 1.041 59 V CB 1.964 33.795 31.823 0.014 0.000 1.071 59 V HN 0.676 nan 8.190 nan 0.000 0.441 60 P HA 0.522 nan 4.420 nan 0.000 0.266 60 P C 0.307 177.656 177.300 0.082 0.000 1.195 60 P CA 1.760 64.960 63.100 0.165 0.000 0.768 60 P CB 0.354 32.136 31.700 0.137 0.000 0.838 61 G N 0.765 109.615 108.800 0.083 0.000 2.343 61 G HA2 0.090 3.982 3.960 -0.114 0.000 0.465 61 G HA3 0.090 3.982 3.960 -0.114 0.000 0.465 61 G C -1.471 173.458 174.900 0.048 0.000 1.282 61 G CA -0.775 44.353 45.100 0.048 0.000 0.996 61 G HN 0.726 nan 8.290 nan 0.000 0.521 62 K N -1.173 119.250 120.400 0.039 0.000 2.110 62 K HA 0.621 4.873 4.320 -0.114 0.000 0.263 62 K C 0.373 177.070 176.600 0.161 0.000 0.975 62 K CA -0.349 55.972 56.287 0.057 0.000 0.895 62 K CB 1.574 34.083 32.500 0.015 0.000 1.060 62 K HN 1.183 nan 8.250 nan 0.000 0.448 63 c N 5.999 124.671 118.600 0.121 0.000 2.585 63 c HA 0.440 4.942 4.570 -0.114 0.000 0.406 63 c C -0.276 173.940 174.090 0.210 0.000 1.312 63 c CA 0.111 56.513 56.329 0.121 0.000 1.924 63 c CB -1.175 41.343 42.510 0.014 0.000 2.578 63 c HN 1.062 nan 8.230 nan 0.000 0.580 64 H N 0.000 119.092 119.070 0.037 0.000 2.539 64 H HA 0.000 4.488 4.556 -0.114 0.000 0.296 64 H CA 0.000 56.085 56.048 0.062 0.000 1.023 64 H CB 0.000 29.779 29.762 0.028 0.000 1.292 64 H HN 0.000 nan 8.280 nan 0.000 0.496