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 3gib_1_B DATA FIRST_RESID 4 DATA SEQUENCE GQSLQDPFLN ALRRERVPVS IYLVNGIKLQ GQIESFDQFV ILLKNTVSQM DATA SEQUENCE VYKHAISTVV PSRPV 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.966 3.960 0.009 0.000 0.244 4 G C 0.000 174.895 174.900 -0.009 0.000 0.946 4 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 5 Q N -0.822 118.977 119.800 -0.001 0.000 1.457 5 Q HA 0.035 4.380 4.340 0.009 0.000 0.152 5 Q C 1.577 177.590 176.000 0.021 0.000 0.657 5 Q CA 0.935 56.745 55.803 0.011 0.000 0.669 5 Q CB -0.787 27.961 28.738 0.017 0.000 1.155 5 Q HN 0.573 nan 8.270 nan 0.000 0.353 6 S N 0.316 116.025 115.700 0.015 0.000 2.515 6 S HA 0.103 4.579 4.470 0.009 0.000 0.231 6 S C 1.495 176.109 174.600 0.023 0.000 0.987 6 S CA 0.560 58.772 58.200 0.020 0.000 0.936 6 S CB 0.167 63.375 63.200 0.013 0.000 0.766 6 S HN 0.457 nan 8.310 nan 0.000 0.528 7 L N -0.481 120.750 121.223 0.013 0.000 2.526 7 L HA 0.270 4.616 4.340 0.009 0.000 0.210 7 L C 2.707 179.593 176.870 0.026 0.000 1.048 7 L CA 0.466 55.315 54.840 0.015 0.000 0.852 7 L CB -0.342 41.704 42.059 -0.022 0.000 1.128 7 L HN 0.346 nan 8.230 nan 0.000 0.482 8 Q N 0.181 119.978 119.800 -0.005 0.000 2.050 8 Q HA -0.229 4.117 4.340 0.009 0.000 0.202 8 Q C 1.447 177.440 176.000 -0.013 0.000 0.980 8 Q CA 2.162 57.951 55.803 -0.023 0.000 0.840 8 Q CB 0.234 28.941 28.738 -0.051 0.000 0.898 8 Q HN 0.460 nan 8.270 nan 0.000 0.424 9 D N -0.220 120.200 120.400 0.033 0.000 2.097 9 D HA -0.095 4.551 4.640 0.009 0.000 0.197 9 D C -0.867 175.490 176.300 0.095 0.000 0.984 9 D CA 1.090 55.150 54.000 0.100 0.000 0.826 9 D CB -1.544 39.373 40.800 0.195 0.000 0.973 9 D HN 0.292 nan 8.370 nan 0.000 0.460 10 P HA -0.153 nan 4.420 nan 0.000 0.215 10 P C 1.559 178.893 177.300 0.056 0.000 1.157 10 P CA 0.839 63.982 63.100 0.073 0.000 0.874 10 P CB -0.178 31.565 31.700 0.072 0.000 0.790 11 F N -0.139 119.770 119.950 -0.068 0.000 2.069 11 F HA -0.207 4.320 4.527 -0.001 0.000 0.298 11 F C 2.059 177.778 175.800 -0.136 0.000 1.113 11 F CA 1.632 59.580 58.000 -0.088 0.000 1.214 11 F CB -0.747 38.196 39.000 -0.096 0.000 0.978 11 F HN -0.249 nan 8.300 nan 0.000 0.474 12 L N -0.195 120.957 121.223 -0.117 0.000 2.109 12 L HA -0.190 4.156 4.340 0.009 0.000 0.207 12 L C 2.234 178.955 176.870 -0.249 0.000 1.086 12 L CA 0.894 55.503 54.840 -0.384 0.000 0.760 12 L CB -0.823 40.663 42.059 -0.955 0.000 0.910 12 L HN 0.145 nan 8.230 nan 0.000 0.437 13 N N 0.357 119.039 118.700 -0.031 0.000 2.205 13 N HA -0.159 4.587 4.740 0.009 0.000 0.186 13 N C 1.806 177.337 175.510 0.033 0.000 1.015 13 N CA 1.468 54.630 53.050 0.187 0.000 0.862 13 N CB -0.044 38.587 38.487 0.239 0.000 0.986 13 N HN 0.328 nan 8.380 nan 0.000 0.429 14 A N 0.928 123.708 122.820 -0.067 0.000 1.873 14 A HA -0.045 4.280 4.320 0.009 0.000 0.215 14 A C 2.378 179.882 177.584 -0.134 0.000 1.186 14 A CA 0.839 52.812 52.037 -0.106 0.000 0.616 14 A CB -0.659 18.246 19.000 -0.159 0.000 0.823 14 A HN 0.252 nan 8.150 nan 0.000 0.442 15 L N -1.203 119.892 121.223 -0.213 0.000 2.141 15 L HA -0.137 4.208 4.340 0.009 0.000 0.209 15 L C 2.778 179.601 176.870 -0.078 0.000 1.094 15 L CA 1.527 56.256 54.840 -0.185 0.000 0.763 15 L CB -0.465 41.435 42.059 -0.265 0.000 0.908 15 L HN 0.461 nan 8.230 nan 0.000 0.437 16 R N 0.556 121.043 120.500 -0.022 0.000 2.055 16 R HA -0.106 4.240 4.340 0.009 0.000 0.228 16 R C 2.506 178.817 176.300 0.018 0.000 1.143 16 R CA 1.195 57.319 56.100 0.040 0.000 0.945 16 R CB -0.055 30.335 30.300 0.150 0.000 0.841 16 R HN 0.204 nan 8.270 nan 0.000 0.429 17 R N 0.029 120.539 120.500 0.017 0.000 2.127 17 R HA -0.092 4.254 4.340 0.009 0.000 0.238 17 R C 1.542 177.835 176.300 -0.011 0.000 1.134 17 R CA 1.242 57.344 56.100 0.004 0.000 0.975 17 R CB 0.003 30.306 30.300 0.005 0.000 0.865 17 R HN 0.261 nan 8.270 nan 0.000 0.447 18 E N 0.064 120.249 120.200 -0.026 0.000 2.474 18 E HA 0.062 4.418 4.350 0.009 0.000 0.195 18 E C -0.046 176.536 176.600 -0.030 0.000 1.039 18 E CA -0.064 56.317 56.400 -0.031 0.000 0.881 18 E CB 0.351 30.024 29.700 -0.045 0.000 0.970 18 E HN 0.156 nan 8.360 nan 0.000 0.486 19 R N -0.032 120.452 120.500 -0.027 0.000 3.525 19 R HA -0.132 4.213 4.340 0.009 0.000 0.276 19 R C -0.433 175.850 176.300 -0.029 0.000 1.116 19 R CA 0.257 56.344 56.100 -0.022 0.000 0.745 19 R CB -2.270 28.021 30.300 -0.015 0.000 1.185 19 R HN -0.075 nan 8.270 nan 0.000 0.454 20 V N 1.182 121.070 119.914 -0.044 0.000 2.521 20 V HA 0.138 4.264 4.120 0.009 0.000 0.286 20 V C -1.528 174.543 176.094 -0.038 0.000 1.034 20 V CA -1.267 61.005 62.300 -0.047 0.000 1.045 20 V CB 0.824 32.602 31.823 -0.074 0.000 0.974 20 V HN 0.011 nan 8.190 nan 0.000 0.480 21 P HA 0.150 nan 4.420 nan 0.000 0.263 21 P C -0.487 176.801 177.300 -0.019 0.000 1.195 21 P CA 0.245 63.332 63.100 -0.021 0.000 0.762 21 P CB 0.532 32.222 31.700 -0.016 0.000 0.799 22 V N 0.809 120.712 119.914 -0.019 0.000 2.715 22 V HA 0.641 4.766 4.120 0.009 0.000 0.310 22 V C -0.212 175.867 176.094 -0.026 0.000 1.054 22 V CA -0.685 61.611 62.300 -0.007 0.000 0.928 22 V CB 2.169 33.993 31.823 0.001 0.000 1.007 22 V HN 0.301 nan 8.190 nan 0.000 0.437 23 S N 4.311 119.999 115.700 -0.020 0.000 2.457 23 S HA 0.681 5.157 4.470 0.009 0.000 0.289 23 S C -0.275 174.276 174.600 -0.083 0.000 1.163 23 S CA -0.328 57.794 58.200 -0.129 0.000 1.078 23 S CB 0.666 63.743 63.200 -0.205 0.000 0.987 23 S HN 0.664 nan 8.310 nan 0.000 0.482 24 I N 3.856 124.341 120.570 -0.142 0.000 2.354 24 I HA 0.293 4.468 4.170 0.009 0.000 0.286 24 I C -1.039 175.011 176.117 -0.111 0.000 1.007 24 I CA -0.596 60.680 61.300 -0.041 0.000 1.167 24 I CB 0.646 38.637 38.000 -0.016 0.000 1.320 24 I HN 0.590 nan 8.210 nan 0.000 0.458 25 Y N 6.176 126.484 120.300 0.014 0.000 2.304 25 Y HA 0.419 4.974 4.550 0.008 0.000 0.328 25 Y C 0.363 176.272 175.900 0.015 0.000 1.123 25 Y CA -0.505 57.603 58.100 0.013 0.000 1.218 25 Y CB 0.849 39.316 38.460 0.011 0.000 1.207 25 Y HN 0.347 nan 8.280 nan 0.000 0.495 26 L N 3.046 124.356 121.223 0.146 0.000 2.399 26 L HA 0.196 4.542 4.340 0.009 0.000 0.265 26 L C 1.416 178.349 176.870 0.104 0.000 1.089 26 L CA -0.779 54.121 54.840 0.101 0.000 0.802 26 L CB 1.025 43.125 42.059 0.069 0.000 1.180 26 L HN 0.653 nan 8.230 nan 0.000 0.454 27 V N -1.196 118.769 119.914 0.085 0.000 2.828 27 V HA -0.228 3.897 4.120 0.009 0.000 0.260 27 V C 1.503 177.634 176.094 0.061 0.000 1.101 27 V CA 1.915 64.257 62.300 0.071 0.000 1.123 27 V CB -1.234 30.631 31.823 0.070 0.000 0.704 27 V HN 1.051 nan 8.190 nan 0.000 0.493 28 N N 0.765 119.504 118.700 0.065 0.000 2.336 28 N HA 0.307 5.052 4.740 0.009 0.000 0.189 28 N C 1.419 176.965 175.510 0.061 0.000 1.113 28 N CA 0.865 53.947 53.050 0.054 0.000 0.858 28 N CB 0.538 39.054 38.487 0.048 0.000 0.970 28 N HN 0.800 nan 8.380 nan 0.000 0.471 29 G N -0.379 108.472 108.800 0.085 0.000 2.213 29 G HA2 -0.219 3.746 3.960 0.009 0.000 0.236 29 G HA3 -0.219 3.746 3.960 0.009 0.000 0.236 29 G C -0.178 174.800 174.900 0.130 0.000 0.991 29 G CA 0.040 45.208 45.100 0.113 0.000 0.629 29 G HN 0.240 nan 8.290 nan 0.000 0.517 30 I N 1.465 122.084 120.570 0.083 0.000 2.775 30 I HA 0.202 4.377 4.170 0.009 0.000 0.290 30 I C 0.825 176.943 176.117 0.001 0.000 1.203 30 I CA 0.236 61.561 61.300 0.041 0.000 1.433 30 I CB 0.912 38.926 38.000 0.024 0.000 1.354 30 I HN 0.184 nan 8.210 nan 0.000 0.579 31 K N 7.127 127.477 120.400 -0.083 0.000 2.265 31 K HA 0.551 4.876 4.320 0.009 0.000 0.267 31 K C -1.196 175.280 176.600 -0.208 0.000 0.994 31 K CA -0.568 55.539 56.287 -0.299 0.000 0.860 31 K CB 0.914 33.187 32.500 -0.378 0.000 1.099 31 K HN 0.485 nan 8.250 nan 0.000 0.448 32 L N 3.594 124.690 121.223 -0.212 0.000 2.331 32 L HA 0.447 4.792 4.340 0.009 0.000 0.275 32 L C -0.288 176.499 176.870 -0.139 0.000 1.022 32 L CA -0.866 53.897 54.840 -0.128 0.000 0.812 32 L CB 1.925 43.940 42.059 -0.074 0.000 1.257 32 L HN 0.598 nan 8.230 nan 0.000 0.435 33 Q N 0.978 120.722 119.800 -0.092 0.000 2.359 33 Q HA 0.765 5.110 4.340 0.009 0.000 0.274 33 Q C -0.396 175.576 176.000 -0.047 0.000 1.074 33 Q CA -0.629 55.129 55.803 -0.076 0.000 0.810 33 Q CB 3.111 31.805 28.738 -0.072 0.000 1.342 33 Q HN 0.868 nan 8.270 nan 0.000 0.427 34 G N 1.089 109.867 108.800 -0.037 0.000 2.399 34 G HA2 0.175 4.140 3.960 0.009 0.000 0.256 34 G HA3 0.175 4.140 3.960 0.009 0.000 0.256 34 G C -1.801 173.087 174.900 -0.020 0.000 1.236 34 G CA -0.622 44.464 45.100 -0.025 0.000 0.914 34 G HN 0.413 nan 8.290 nan 0.000 0.482 35 Q N -0.783 119.009 119.800 -0.014 0.000 2.423 35 Q HA 0.602 4.948 4.340 0.009 0.000 0.278 35 Q C -0.815 175.186 176.000 0.002 0.000 1.097 35 Q CA -0.818 54.979 55.803 -0.010 0.000 0.809 35 Q CB 3.051 31.783 28.738 -0.010 0.000 1.391 35 Q HN 0.467 nan 8.270 nan 0.000 0.428 36 I N 2.411 122.986 120.570 0.008 0.000 2.389 36 I HA -0.054 4.122 4.170 0.009 0.000 0.295 36 I C 1.287 177.438 176.117 0.057 0.000 1.117 36 I CA 0.383 61.707 61.300 0.040 0.000 1.317 36 I CB 0.195 38.219 38.000 0.040 0.000 1.431 36 I HN 0.708 nan 8.210 nan 0.000 0.521 37 E N 3.450 123.678 120.200 0.047 0.000 2.028 37 E HA -0.112 4.244 4.350 0.009 0.000 0.191 37 E C 0.716 177.344 176.600 0.047 0.000 0.988 37 E CA 1.224 57.644 56.400 0.033 0.000 0.799 37 E CB 0.326 30.034 29.700 0.014 0.000 0.755 37 E HN 0.799 nan 8.360 nan 0.000 0.447 38 S N -1.796 113.950 115.700 0.076 0.000 2.694 38 S HA 0.513 4.988 4.470 0.009 0.000 0.273 38 S C -1.285 173.425 174.600 0.183 0.000 1.180 38 S CA -0.945 57.296 58.200 0.069 0.000 0.864 38 S CB 1.128 64.284 63.200 -0.074 0.000 1.198 38 S HN 0.201 nan 8.310 nan 0.000 0.499 39 F N -0.644 119.291 119.950 -0.025 0.000 2.744 39 F HA 0.844 5.376 4.527 0.010 0.000 0.311 39 F C -1.502 174.281 175.800 -0.028 0.000 1.144 39 F CA -0.654 57.329 58.000 -0.027 0.000 0.938 39 F CB 0.480 39.469 39.000 -0.018 0.000 1.292 39 F HN 0.869 nan 8.300 nan 0.000 0.444 40 D N -0.469 120.000 120.400 0.116 0.000 2.904 40 D HA 0.206 4.852 4.640 0.009 0.000 0.290 40 D C 0.627 176.973 176.300 0.076 0.000 1.180 40 D CA -0.285 53.731 54.000 0.026 0.000 1.065 40 D CB 0.444 41.234 40.800 -0.017 0.000 1.386 40 D HN 0.747 nan 8.370 nan 0.000 0.599 41 Q N -1.389 118.351 119.800 -0.101 0.000 2.197 41 Q HA -0.128 4.218 4.340 0.009 0.000 0.207 41 Q C 0.586 176.290 176.000 -0.492 0.000 0.984 41 Q CA 1.778 57.350 55.803 -0.385 0.000 0.869 41 Q CB -0.123 28.188 28.738 -0.710 0.000 0.906 41 Q HN 0.510 nan 8.270 nan 0.000 0.426 42 F N -1.350 118.660 119.950 0.101 0.000 2.740 42 F HA 0.200 4.734 4.527 0.012 0.000 0.304 42 F C 0.470 176.302 175.800 0.054 0.000 1.098 42 F CA -0.248 57.822 58.000 0.116 0.000 1.258 42 F CB 0.875 39.978 39.000 0.171 0.000 1.061 42 F HN -0.042 nan 8.300 nan 0.000 0.598 43 V N -1.308 118.683 119.914 0.129 0.000 3.102 43 V HA 0.691 4.817 4.120 0.009 0.000 0.312 43 V C -0.781 175.331 176.094 0.030 0.000 1.135 43 V CA -1.288 60.986 62.300 -0.042 0.000 1.022 43 V CB 2.838 34.516 31.823 -0.242 0.000 1.056 43 V HN -0.013 nan 8.190 nan 0.000 0.436 44 I N 2.383 122.948 120.570 -0.010 0.000 2.498 44 I HA 0.376 4.552 4.170 0.009 0.000 0.290 44 I C -0.755 175.365 176.117 0.004 0.000 1.032 44 I CA -0.687 60.644 61.300 0.053 0.000 1.073 44 I CB 2.072 40.094 38.000 0.038 0.000 1.251 44 I HN 0.435 nan 8.210 nan 0.000 0.426 45 L N 6.387 127.629 121.223 0.031 0.000 2.325 45 L HA 0.252 4.597 4.340 0.009 0.000 0.284 45 L C -0.436 176.443 176.870 0.014 0.000 1.089 45 L CA -0.338 54.505 54.840 0.006 0.000 0.836 45 L CB 0.920 42.983 42.059 0.006 0.000 1.184 45 L HN 0.431 nan 8.230 nan 0.000 0.444 46 L N 5.947 127.168 121.223 -0.003 0.000 2.272 46 L HA 0.277 4.622 4.340 0.009 0.000 0.284 46 L C 0.229 177.094 176.870 -0.008 0.000 1.045 46 L CA 0.002 54.840 54.840 -0.005 0.000 0.842 46 L CB 0.608 42.659 42.059 -0.013 0.000 1.224 46 L HN 0.426 nan 8.230 nan 0.000 0.430 47 K N 3.952 124.349 120.400 -0.005 0.000 2.276 47 K HA 0.216 4.541 4.320 0.009 0.000 0.285 47 K C -0.419 176.175 176.600 -0.010 0.000 1.062 47 K CA -0.208 56.075 56.287 -0.007 0.000 0.918 47 K CB 0.588 33.085 32.500 -0.004 0.000 1.055 47 K HN 0.723 nan 8.250 nan 0.000 0.477 48 N N 0.684 119.377 118.700 -0.011 0.000 2.562 48 N HA 0.043 4.788 4.740 0.009 0.000 0.176 48 N C 1.158 176.662 175.510 -0.010 0.000 1.694 48 N CA 0.780 53.823 53.050 -0.012 0.000 1.152 48 N CB -0.051 38.426 38.487 -0.016 0.000 1.865 48 N HN 0.524 nan 8.380 nan 0.000 0.301 49 T N -0.688 113.860 114.554 -0.010 0.000 2.746 49 T HA 0.037 4.393 4.350 0.009 0.000 0.267 49 T C 1.083 175.780 174.700 -0.006 0.000 1.039 49 T CA 1.618 63.713 62.100 -0.007 0.000 1.142 49 T CB -0.752 68.112 68.868 -0.007 0.000 0.866 49 T HN 0.241 nan 8.240 nan 0.000 0.444 50 V N -1.272 118.638 119.914 -0.007 0.000 2.960 50 V HA 0.756 4.882 4.120 0.009 0.000 0.315 50 V C -0.112 175.978 176.094 -0.007 0.000 1.087 50 V CA -1.148 61.149 62.300 -0.006 0.000 0.982 50 V CB 1.807 33.628 31.823 -0.004 0.000 1.039 50 V HN 0.207 nan 8.190 nan 0.000 0.437 51 S N 2.884 118.580 115.700 -0.007 0.000 2.399 51 S HA 0.382 4.857 4.470 0.009 0.000 0.301 51 S C -0.124 174.470 174.600 -0.010 0.000 1.093 51 S CA -0.559 57.636 58.200 -0.008 0.000 1.077 51 S CB -0.232 62.963 63.200 -0.008 0.000 0.980 51 S HN 1.034 nan 8.310 nan 0.000 0.494 52 Q N 4.348 124.141 119.800 -0.013 0.000 2.257 52 Q HA 0.549 4.895 4.340 0.009 0.000 0.262 52 Q C -0.653 175.328 176.000 -0.032 0.000 0.997 52 Q CA -0.997 54.797 55.803 -0.016 0.000 0.873 52 Q CB 1.385 30.117 28.738 -0.010 0.000 1.312 52 Q HN 0.669 nan 8.270 nan 0.000 0.450 53 M N 2.829 122.400 119.600 -0.049 0.000 2.113 53 M HA 0.343 4.829 4.480 0.009 0.000 0.352 53 M C -1.633 174.582 176.300 -0.141 0.000 1.170 53 M CA -0.742 54.492 55.300 -0.110 0.000 1.053 53 M CB 1.174 33.684 32.600 -0.150 0.000 1.601 53 M HN 0.595 nan 8.290 nan 0.000 0.459 54 V N 6.012 125.836 119.914 -0.150 0.000 2.384 54 V HA 0.291 4.417 4.120 0.009 0.000 0.287 54 V C -0.941 175.035 176.094 -0.198 0.000 1.020 54 V CA -0.743 61.491 62.300 -0.110 0.000 0.850 54 V CB 0.912 32.709 31.823 -0.043 0.000 0.987 54 V HN 0.654 nan 8.190 nan 0.000 0.436 55 Y N 3.590 123.814 120.300 -0.127 0.000 2.465 55 Y HA 0.145 4.701 4.550 0.009 0.000 0.331 55 Y C 1.626 177.360 175.900 -0.277 0.000 1.102 55 Y CA -0.003 57.931 58.100 -0.276 0.000 1.358 55 Y CB 0.733 38.787 38.460 -0.677 0.000 1.213 55 Y HN 0.595 nan 8.280 nan 0.000 0.525 56 K N 1.566 121.968 120.400 0.004 0.000 2.103 56 K HA -0.230 4.095 4.320 0.009 0.000 0.207 56 K C 1.837 178.472 176.600 0.058 0.000 1.048 56 K CA 1.694 58.006 56.287 0.041 0.000 0.930 56 K CB -0.239 32.318 32.500 0.095 0.000 0.716 56 K HN 0.849 nan 8.250 nan 0.000 0.444 57 H N -0.988 118.201 119.070 0.199 0.000 2.518 57 H HA 0.035 4.597 4.556 0.010 0.000 0.289 57 H C 1.399 176.786 175.328 0.097 0.000 1.051 57 H CA 1.006 57.132 56.048 0.129 0.000 1.280 57 H CB 0.045 29.867 29.762 0.100 0.000 1.380 57 H HN 0.176 nan 8.280 nan 0.000 0.566 58 A N 1.357 124.199 122.820 0.037 0.000 2.303 58 A HA 0.288 4.613 4.320 0.009 0.000 0.217 58 A C 1.040 178.670 177.584 0.076 0.000 1.205 58 A CA -0.431 51.670 52.037 0.107 0.000 0.875 58 A CB 0.189 19.229 19.000 0.066 0.000 0.910 58 A HN 0.236 nan 8.150 nan 0.000 0.501 59 I N 0.992 121.597 120.570 0.058 0.000 2.365 59 I HA 0.113 4.288 4.170 0.009 0.000 0.291 59 I C 1.636 177.791 176.117 0.064 0.000 1.004 59 I CA 0.025 61.361 61.300 0.060 0.000 1.311 59 I CB 1.876 39.901 38.000 0.041 0.000 1.401 59 I HN 0.329 nan 8.210 nan 0.000 0.491 60 S N 3.342 119.087 115.700 0.075 0.000 2.427 60 S HA 0.065 4.541 4.470 0.009 0.000 0.224 60 S C 0.735 175.355 174.600 0.033 0.000 1.047 60 S CA 0.568 58.798 58.200 0.051 0.000 0.953 60 S CB 0.167 63.394 63.200 0.046 0.000 0.824 60 S HN 0.767 nan 8.310 nan 0.000 0.502 61 T N -0.683 113.917 114.554 0.077 0.000 2.956 61 T HA 0.664 5.020 4.350 0.009 0.000 0.312 61 T C -1.251 173.534 174.700 0.141 0.000 1.151 61 T CA -0.782 61.358 62.100 0.067 0.000 1.024 61 T CB 1.775 70.660 68.868 0.029 0.000 1.140 61 T HN 0.069 nan 8.240 nan 0.000 0.473 62 V N 2.992 122.963 119.914 0.095 0.000 2.311 62 V HA 0.468 4.594 4.120 0.009 0.000 0.275 62 V C -0.119 176.108 176.094 0.222 0.000 1.022 62 V CA -0.705 61.692 62.300 0.162 0.000 0.830 62 V CB 1.103 33.041 31.823 0.192 0.000 1.012 62 V HN 0.868 nan 8.190 nan 0.000 0.452 63 V N 8.149 128.201 119.914 0.230 0.000 2.350 63 V HA 0.361 4.487 4.120 0.009 0.000 0.276 63 V C -2.200 173.989 176.094 0.158 0.000 1.028 63 V CA -1.967 60.464 62.300 0.218 0.000 0.860 63 V CB 1.532 33.515 31.823 0.266 0.000 0.990 63 V HN 0.683 nan 8.190 nan 0.000 0.453 64 P HA 0.183 nan 4.420 nan 0.000 0.275 64 P C 0.870 178.199 177.300 0.048 0.000 1.227 64 P CA -0.167 62.964 63.100 0.051 0.000 0.781 64 P CB 1.046 32.746 31.700 0.000 0.000 0.906 65 S N 1.835 117.548 115.700 0.022 0.000 2.345 65 S HA -0.038 4.437 4.470 0.009 0.000 0.219 65 S C 1.224 175.833 174.600 0.015 0.000 1.031 65 S CA 0.611 58.824 58.200 0.021 0.000 0.984 65 S CB -0.982 62.223 63.200 0.008 0.000 0.874 65 S HN 0.620 nan 8.310 nan 0.000 0.451 66 R N 2.296 122.797 120.500 0.001 0.000 2.532 66 R HA 0.589 4.935 4.340 0.009 0.000 0.272 66 R C -2.532 173.767 176.300 -0.003 0.000 1.032 66 R CA -1.805 54.294 56.100 -0.002 0.000 1.089 66 R CB -1.394 28.900 30.300 -0.011 0.000 1.098 66 R HN 0.514 nan 8.270 nan 0.000 0.526 67 P HA 0.196 nan 4.420 nan 0.000 0.249 67 P C -0.403 176.891 177.300 -0.010 0.000 1.686 67 P CA 0.110 63.213 63.100 0.005 0.000 0.873 67 P CB -1.223 30.482 31.700 0.009 0.000 1.828 68 V N 0.000 119.895 119.914 -0.032 0.000 0.000 68 V HA 0.000 4.126 4.120 0.009 0.000 0.000 68 V CA 0.000 62.263 62.300 -0.062 0.000 0.000 68 V CB 0.000 31.773 31.823 -0.083 0.000 0.000 68 V HN 0.000 nan 8.190 nan 0.000 0.000