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 3inz_1_B DATA FIRST_RESID 5 DATA SEQUENCE HSLQDPYLNT LRKERVPVSI YLVNGIKLQG QIESFDQFVI LLKNTVSQMV DATA SEQUENCE YKTAISTVVP SRPVRLP 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 5 H HA 0.000 nan 4.556 nan 0.000 0.296 5 H C 0.000 175.329 175.328 0.002 0.000 0.993 5 H CA 0.000 56.044 56.048 -0.008 0.000 1.023 5 H CB 0.000 29.751 29.762 -0.019 0.000 1.292 6 S N 0.296 116.045 115.700 0.082 0.000 2.507 6 S HA -0.103 4.362 4.470 -0.009 0.000 0.235 6 S C 1.414 176.060 174.600 0.077 0.000 0.988 6 S CA 1.621 59.849 58.200 0.048 0.000 0.944 6 S CB 0.104 63.330 63.200 0.043 0.000 0.762 6 S HN 0.358 nan 8.310 nan 0.000 0.526 7 L N 0.245 121.524 121.223 0.094 0.000 2.588 7 L HA 0.381 4.715 4.340 -0.009 0.000 0.194 7 L C 2.389 179.284 176.870 0.041 0.000 1.070 7 L CA 0.861 55.731 54.840 0.049 0.000 0.852 7 L CB -0.957 41.104 42.059 0.003 0.000 1.199 7 L HN 0.223 nan 8.230 nan 0.000 0.486 8 Q N -0.102 119.707 119.800 0.016 0.000 2.077 8 Q HA -0.264 4.070 4.340 -0.009 0.000 0.206 8 Q C 1.444 177.441 176.000 -0.005 0.000 0.989 8 Q CA 2.521 58.314 55.803 -0.017 0.000 0.853 8 Q CB -0.018 28.703 28.738 -0.029 0.000 0.907 8 Q HN 0.571 nan 8.270 nan 0.000 0.418 9 D N -0.267 120.158 120.400 0.041 0.000 2.084 9 D HA -0.102 4.532 4.640 -0.009 0.000 0.196 9 D C -0.898 175.462 176.300 0.099 0.000 0.985 9 D CA 1.273 55.325 54.000 0.086 0.000 0.826 9 D CB -1.374 39.511 40.800 0.142 0.000 0.978 9 D HN 0.352 nan 8.370 nan 0.000 0.456 10 P HA -0.124 nan 4.420 nan 0.000 0.218 10 P C 1.241 178.591 177.300 0.083 0.000 1.149 10 P CA 0.901 64.055 63.100 0.089 0.000 0.817 10 P CB -0.062 31.685 31.700 0.078 0.000 0.785 11 Y N 0.391 120.662 120.300 -0.049 0.000 2.114 11 Y HA -0.164 4.379 4.550 -0.012 0.000 0.284 11 Y C 2.163 177.990 175.900 -0.122 0.000 1.143 11 Y CA 1.572 59.629 58.100 -0.071 0.000 1.135 11 Y CB -0.980 37.435 38.460 -0.075 0.000 0.980 11 Y HN -0.242 nan 8.280 nan 0.000 0.499 12 L N -0.017 121.150 121.223 -0.093 0.000 2.046 12 L HA -0.265 4.070 4.340 -0.009 0.000 0.208 12 L C 2.132 178.882 176.870 -0.200 0.000 1.077 12 L CA 1.326 55.935 54.840 -0.384 0.000 0.747 12 L CB -0.669 40.726 42.059 -1.106 0.000 0.896 12 L HN 0.292 nan 8.230 nan 0.000 0.432 13 N N -0.571 118.139 118.700 0.016 0.000 2.244 13 N HA -0.126 4.608 4.740 -0.009 0.000 0.183 13 N C 1.804 177.359 175.510 0.075 0.000 1.016 13 N CA 1.627 54.816 53.050 0.232 0.000 0.866 13 N CB -0.157 38.483 38.487 0.256 0.000 0.980 13 N HN 0.291 nan 8.380 nan 0.000 0.430 14 T N 1.592 116.135 114.554 -0.017 0.000 2.812 14 T HA 0.068 4.412 4.350 -0.009 0.000 0.264 14 T C 2.149 176.794 174.700 -0.092 0.000 1.042 14 T CA 0.423 62.487 62.100 -0.060 0.000 1.140 14 T CB -0.084 68.722 68.868 -0.103 0.000 0.870 14 T HN 0.128 nan 8.240 nan 0.000 0.445 15 L N 0.678 121.808 121.223 -0.155 0.000 2.079 15 L HA -0.102 4.232 4.340 -0.009 0.000 0.210 15 L C 2.846 179.686 176.870 -0.050 0.000 1.081 15 L CA 1.383 56.140 54.840 -0.139 0.000 0.752 15 L CB -0.506 41.441 42.059 -0.187 0.000 0.896 15 L HN 0.176 nan 8.230 nan 0.000 0.433 16 R N 0.817 121.321 120.500 0.005 0.000 2.062 16 R HA -0.164 4.170 4.340 -0.009 0.000 0.231 16 R C 2.315 178.633 176.300 0.029 0.000 1.136 16 R CA 1.504 57.638 56.100 0.056 0.000 0.948 16 R CB -0.056 30.340 30.300 0.159 0.000 0.845 16 R HN 0.241 nan 8.270 nan 0.000 0.430 17 K N 0.134 120.550 120.400 0.027 0.000 2.147 17 K HA -0.139 4.175 4.320 -0.009 0.000 0.205 17 K C 1.399 177.998 176.600 -0.003 0.000 1.049 17 K CA 1.619 57.914 56.287 0.013 0.000 0.936 17 K CB 0.052 32.560 32.500 0.013 0.000 0.722 17 K HN 0.406 nan 8.250 nan 0.000 0.446 18 E N 0.250 120.441 120.200 -0.015 0.000 2.476 18 E HA 0.104 4.449 4.350 -0.009 0.000 0.196 18 E C -0.631 175.955 176.600 -0.022 0.000 1.029 18 E CA -0.199 56.188 56.400 -0.022 0.000 0.896 18 E CB 0.406 30.086 29.700 -0.035 0.000 1.012 18 E HN 0.135 nan 8.360 nan 0.000 0.475 19 R N 0.168 120.658 120.500 -0.016 0.000 3.416 19 R HA -0.147 4.188 4.340 -0.009 0.000 0.263 19 R C -0.570 175.717 176.300 -0.021 0.000 1.053 19 R CA 0.144 56.236 56.100 -0.013 0.000 0.705 19 R CB -2.378 27.916 30.300 -0.009 0.000 1.124 19 R HN -0.021 nan 8.270 nan 0.000 0.444 20 V N 1.507 121.401 119.914 -0.034 0.000 2.508 20 V HA 0.144 4.259 4.120 -0.009 0.000 0.281 20 V C -1.450 174.625 176.094 -0.031 0.000 1.041 20 V CA -1.284 60.992 62.300 -0.041 0.000 1.016 20 V CB 0.956 32.736 31.823 -0.071 0.000 0.984 20 V HN 0.042 nan 8.190 nan 0.000 0.478 21 P HA 0.247 nan 4.420 nan 0.000 0.268 21 P C -0.640 176.651 177.300 -0.014 0.000 1.204 21 P CA 0.167 63.257 63.100 -0.016 0.000 0.768 21 P CB 0.775 32.469 31.700 -0.011 0.000 0.842 22 V N -0.075 119.832 119.914 -0.013 0.000 3.040 22 V HA 0.729 4.844 4.120 -0.009 0.000 0.312 22 V C -0.600 175.484 176.094 -0.016 0.000 1.115 22 V CA -0.776 61.522 62.300 -0.002 0.000 0.998 22 V CB 2.347 34.171 31.823 0.001 0.000 1.042 22 V HN 0.317 nan 8.190 nan 0.000 0.433 23 S N 3.184 118.881 115.700 -0.004 0.000 2.449 23 S HA 0.733 5.197 4.470 -0.009 0.000 0.310 23 S C -0.432 174.114 174.600 -0.090 0.000 1.096 23 S CA -0.400 57.741 58.200 -0.099 0.000 1.095 23 S CB 0.960 64.101 63.200 -0.099 0.000 1.007 23 S HN 0.673 nan 8.310 nan 0.000 0.474 24 I N 3.589 124.054 120.570 -0.175 0.000 2.355 24 I HA 0.323 4.487 4.170 -0.009 0.000 0.288 24 I C -1.211 174.796 176.117 -0.184 0.000 0.999 24 I CA -0.627 60.626 61.300 -0.079 0.000 1.163 24 I CB 0.879 38.861 38.000 -0.030 0.000 1.316 24 I HN 0.574 nan 8.210 nan 0.000 0.454 25 Y N 6.285 126.596 120.300 0.019 0.000 2.326 25 Y HA 0.461 5.005 4.550 -0.010 0.000 0.337 25 Y C 0.314 176.226 175.900 0.020 0.000 1.023 25 Y CA -0.435 57.675 58.100 0.018 0.000 1.143 25 Y CB 1.097 39.565 38.460 0.013 0.000 1.183 25 Y HN 0.342 nan 8.280 nan 0.000 0.485 26 L N 2.911 124.215 121.223 0.136 0.000 2.454 26 L HA 0.250 4.584 4.340 -0.009 0.000 0.256 26 L C 1.411 178.339 176.870 0.096 0.000 1.136 26 L CA -0.791 54.107 54.840 0.096 0.000 0.804 26 L CB 0.757 42.854 42.059 0.063 0.000 1.181 26 L HN 0.592 nan 8.230 nan 0.000 0.469 27 V N -1.631 118.326 119.914 0.070 0.000 2.867 27 V HA -0.174 3.941 4.120 -0.009 0.000 0.260 27 V C 1.401 177.523 176.094 0.047 0.000 1.099 27 V CA 1.659 63.991 62.300 0.054 0.000 1.122 27 V CB -1.241 30.607 31.823 0.042 0.000 0.708 27 V HN 1.021 nan 8.190 nan 0.000 0.490 28 N N 0.693 119.423 118.700 0.051 0.000 2.280 28 N HA 0.319 5.054 4.740 -0.009 0.000 0.192 28 N C 1.384 176.926 175.510 0.054 0.000 1.109 28 N CA 0.695 53.771 53.050 0.043 0.000 0.855 28 N CB 0.558 39.066 38.487 0.035 0.000 0.974 28 N HN 0.735 nan 8.380 nan 0.000 0.482 29 G N -0.042 108.806 108.800 0.080 0.000 2.213 29 G HA2 -0.251 3.704 3.960 -0.009 0.000 0.236 29 G HA3 -0.251 3.704 3.960 -0.009 0.000 0.236 29 G C -0.068 174.914 174.900 0.136 0.000 0.991 29 G CA 0.032 45.198 45.100 0.110 0.000 0.629 29 G HN 0.353 nan 8.290 nan 0.000 0.517 30 I N 1.327 121.948 120.570 0.084 0.000 2.692 30 I HA 0.226 4.390 4.170 -0.009 0.000 0.284 30 I C 0.783 176.896 176.117 -0.006 0.000 1.159 30 I CA 0.213 61.538 61.300 0.043 0.000 1.423 30 I CB 1.108 39.122 38.000 0.022 0.000 1.380 30 I HN 0.096 nan 8.210 nan 0.000 0.580 31 K N 7.368 127.715 120.400 -0.090 0.000 2.235 31 K HA 0.568 4.883 4.320 -0.009 0.000 0.266 31 K C -1.323 175.144 176.600 -0.221 0.000 0.980 31 K CA -0.572 55.525 56.287 -0.317 0.000 0.849 31 K CB 0.937 33.208 32.500 -0.382 0.000 1.098 31 K HN 0.510 nan 8.250 nan 0.000 0.445 32 L N 3.483 124.567 121.223 -0.232 0.000 2.331 32 L HA 0.463 4.797 4.340 -0.009 0.000 0.275 32 L C -0.250 176.532 176.870 -0.147 0.000 1.022 32 L CA -0.917 53.841 54.840 -0.136 0.000 0.812 32 L CB 1.860 43.871 42.059 -0.080 0.000 1.257 32 L HN 0.615 nan 8.230 nan 0.000 0.435 33 Q N 0.875 120.620 119.800 -0.093 0.000 2.372 33 Q HA 0.797 5.131 4.340 -0.009 0.000 0.273 33 Q C -0.427 175.547 176.000 -0.042 0.000 1.078 33 Q CA -0.712 55.048 55.803 -0.073 0.000 0.806 33 Q CB 3.148 31.846 28.738 -0.066 0.000 1.332 33 Q HN 0.877 nan 8.270 nan 0.000 0.435 34 G N 0.970 109.751 108.800 -0.032 0.000 2.344 34 G HA2 0.133 4.088 3.960 -0.009 0.000 0.282 34 G HA3 0.133 4.088 3.960 -0.009 0.000 0.282 34 G C -2.011 172.881 174.900 -0.014 0.000 1.281 34 G CA -0.737 44.351 45.100 -0.019 0.000 0.877 34 G HN 0.592 nan 8.290 nan 0.000 0.494 35 Q N -0.765 119.030 119.800 -0.008 0.000 2.348 35 Q HA 0.757 5.091 4.340 -0.009 0.000 0.271 35 Q C -0.828 175.176 176.000 0.007 0.000 1.067 35 Q CA -0.996 54.804 55.803 -0.004 0.000 0.839 35 Q CB 2.311 31.046 28.738 -0.005 0.000 1.354 35 Q HN 0.528 nan 8.270 nan 0.000 0.447 36 I N 2.822 123.401 120.570 0.014 0.000 2.379 36 I HA -0.003 4.161 4.170 -0.009 0.000 0.290 36 I C 1.159 177.312 176.117 0.060 0.000 1.063 36 I CA 0.134 61.460 61.300 0.044 0.000 1.351 36 I CB 0.833 38.866 38.000 0.054 0.000 1.410 36 I HN 0.942 nan 8.210 nan 0.000 0.505 37 E N 4.801 125.034 120.200 0.054 0.000 2.086 37 E HA -0.052 4.293 4.350 -0.009 0.000 0.190 37 E C 0.316 176.946 176.600 0.051 0.000 0.975 37 E CA 0.649 57.072 56.400 0.039 0.000 0.813 37 E CB 0.481 30.193 29.700 0.019 0.000 0.768 37 E HN 0.761 nan 8.360 nan 0.000 0.457 38 S N -1.537 114.210 115.700 0.078 0.000 2.636 38 S HA 0.541 5.006 4.470 -0.009 0.000 0.268 38 S C -0.961 173.738 174.600 0.166 0.000 1.159 38 S CA -0.835 57.396 58.200 0.051 0.000 0.815 38 S CB 1.251 64.417 63.200 -0.057 0.000 1.130 38 S HN 0.278 nan 8.310 nan 0.000 0.471 39 F N -0.876 119.063 119.950 -0.018 0.000 2.713 39 F HA 0.898 5.417 4.527 -0.012 0.000 0.311 39 F C -1.298 174.489 175.800 -0.022 0.000 1.141 39 F CA -0.705 57.282 58.000 -0.021 0.000 0.939 39 F CB 0.506 39.498 39.000 -0.013 0.000 1.325 39 F HN 0.841 nan 8.300 nan 0.000 0.453 40 D N -0.776 119.688 120.400 0.107 0.000 2.989 40 D HA 0.197 4.832 4.640 -0.009 0.000 0.284 40 D C 0.491 176.843 176.300 0.086 0.000 1.212 40 D CA -0.264 53.740 54.000 0.007 0.000 1.055 40 D CB 0.386 41.175 40.800 -0.018 0.000 1.351 40 D HN 0.721 nan 8.370 nan 0.000 0.611 41 Q N -1.448 118.300 119.800 -0.087 0.000 2.226 41 Q HA -0.044 4.291 4.340 -0.009 0.000 0.204 41 Q C 0.545 176.248 176.000 -0.496 0.000 0.975 41 Q CA 1.502 57.085 55.803 -0.366 0.000 0.866 41 Q CB -0.086 28.232 28.738 -0.700 0.000 0.915 41 Q HN 0.487 nan 8.270 nan 0.000 0.440 42 F N -1.195 118.809 119.950 0.090 0.000 2.740 42 F HA 0.190 4.713 4.527 -0.006 0.000 0.304 42 F C 0.391 176.213 175.800 0.037 0.000 1.098 42 F CA -0.359 57.693 58.000 0.087 0.000 1.258 42 F CB 0.995 40.062 39.000 0.111 0.000 1.061 42 F HN -0.078 nan 8.300 nan 0.000 0.598 43 V N -1.375 118.616 119.914 0.129 0.000 3.102 43 V HA 0.662 4.776 4.120 -0.009 0.000 0.312 43 V C -0.719 175.408 176.094 0.054 0.000 1.135 43 V CA -1.321 60.967 62.300 -0.019 0.000 1.022 43 V CB 2.792 34.481 31.823 -0.223 0.000 1.056 43 V HN -0.013 nan 8.190 nan 0.000 0.436 44 I N 2.589 123.172 120.570 0.022 0.000 2.465 44 I HA 0.459 4.623 4.170 -0.009 0.000 0.291 44 I C -1.114 175.020 176.117 0.028 0.000 1.014 44 I CA -0.761 60.585 61.300 0.076 0.000 1.093 44 I CB 1.973 40.005 38.000 0.054 0.000 1.267 44 I HN 0.580 nan 8.210 nan 0.000 0.431 45 L N 7.511 128.764 121.223 0.049 0.000 2.257 45 L HA 0.484 4.819 4.340 -0.009 0.000 0.290 45 L C -1.081 175.804 176.870 0.026 0.000 1.044 45 L CA -0.181 54.670 54.840 0.018 0.000 0.810 45 L CB 0.977 43.042 42.059 0.011 0.000 1.193 45 L HN 0.452 nan 8.230 nan 0.000 0.425 46 L N 6.252 127.481 121.223 0.011 0.000 2.317 46 L HA 0.646 4.980 4.340 -0.009 0.000 0.281 46 L C -0.499 176.372 176.870 0.002 0.000 1.024 46 L CA -0.097 54.747 54.840 0.007 0.000 0.810 46 L CB 1.224 43.282 42.059 -0.001 0.000 1.240 46 L HN 0.797 nan 8.230 nan 0.000 0.427 47 K N 3.062 123.464 120.400 0.002 0.000 2.444 47 K HA 0.803 5.117 4.320 -0.009 0.000 0.252 47 K C -0.664 175.934 176.600 -0.004 0.000 0.993 47 K CA -0.758 55.528 56.287 -0.001 0.000 0.847 47 K CB 2.091 34.591 32.500 0.001 0.000 1.340 47 K HN 0.569 nan 8.250 nan 0.000 0.446 48 N N -0.541 118.156 118.700 -0.005 0.000 2.962 48 N HA -0.145 4.590 4.740 -0.009 0.000 0.367 48 N C 0.437 175.943 175.510 -0.006 0.000 1.140 48 N CA 0.830 53.877 53.050 -0.006 0.000 0.860 48 N CB -0.991 37.491 38.487 -0.009 0.000 2.341 48 N HN 0.583 nan 8.380 nan 0.000 0.370 49 T N 0.841 115.390 114.554 -0.007 0.000 2.635 49 T HA 0.033 4.378 4.350 -0.009 0.000 0.267 49 T C 0.424 175.120 174.700 -0.006 0.000 1.040 49 T CA 1.824 63.920 62.100 -0.007 0.000 1.156 49 T CB -0.225 68.638 68.868 -0.008 0.000 0.863 49 T HN 0.272 nan 8.240 nan 0.000 0.430 50 V N 1.487 121.396 119.914 -0.008 0.000 2.435 50 V HA 0.445 4.559 4.120 -0.009 0.000 0.290 50 V C -0.242 175.849 176.094 -0.005 0.000 1.030 50 V CA -0.745 61.551 62.300 -0.006 0.000 0.881 50 V CB 1.882 33.700 31.823 -0.008 0.000 0.983 50 V HN 0.134 nan 8.190 nan 0.000 0.445 51 S N 5.135 120.834 115.700 -0.002 0.000 2.442 51 S HA 0.712 5.176 4.470 -0.009 0.000 0.297 51 S C -0.493 174.107 174.600 -0.000 0.000 1.131 51 S CA -0.725 57.474 58.200 -0.002 0.000 1.092 51 S CB 1.032 64.232 63.200 -0.001 0.000 0.998 51 S HN 0.872 nan 8.310 nan 0.000 0.478 52 Q N 1.827 121.627 119.800 -0.001 0.000 2.527 52 Q HA 0.485 4.820 4.340 -0.009 0.000 0.280 52 Q C -1.511 174.484 176.000 -0.008 0.000 0.977 52 Q CA -0.832 54.971 55.803 0.000 0.000 0.837 52 Q CB 1.414 30.155 28.738 0.005 0.000 1.454 52 Q HN 0.595 nan 8.270 nan 0.000 0.387 53 M N 2.490 122.080 119.600 -0.018 0.000 2.157 53 M HA 0.489 4.963 4.480 -0.009 0.000 0.354 53 M C -1.629 174.630 176.300 -0.069 0.000 1.170 53 M CA -0.692 54.572 55.300 -0.061 0.000 1.060 53 M CB 1.347 33.888 32.600 -0.099 0.000 1.615 53 M HN 0.600 nan 8.290 nan 0.000 0.460 54 V N 5.665 125.532 119.914 -0.079 0.000 2.495 54 V HA 0.335 4.450 4.120 -0.009 0.000 0.298 54 V C -1.060 174.993 176.094 -0.068 0.000 1.031 54 V CA -0.707 61.583 62.300 -0.018 0.000 0.871 54 V CB 1.356 33.190 31.823 0.018 0.000 0.988 54 V HN 0.687 nan 8.190 nan 0.000 0.432 55 Y N 3.272 123.609 120.300 0.061 0.000 2.359 55 Y HA 0.221 4.766 4.550 -0.009 0.000 0.334 55 Y C 1.591 177.541 175.900 0.083 0.000 1.058 55 Y CA -0.087 58.062 58.100 0.081 0.000 1.244 55 Y CB 1.079 39.576 38.460 0.062 0.000 1.187 55 Y HN 0.591 nan 8.280 nan 0.000 0.510 56 K N 0.548 121.079 120.400 0.219 0.000 2.211 56 K HA -0.165 4.149 4.320 -0.009 0.000 0.204 56 K C 1.809 178.504 176.600 0.158 0.000 1.047 56 K CA 1.769 58.150 56.287 0.157 0.000 0.935 56 K CB -0.163 32.420 32.500 0.139 0.000 0.728 56 K HN 0.814 nan 8.250 nan 0.000 0.452 57 T N -0.878 113.798 114.554 0.202 0.000 2.849 57 T HA -0.109 4.236 4.350 -0.009 0.000 0.270 57 T C 1.887 176.648 174.700 0.102 0.000 1.066 57 T CA 1.175 63.358 62.100 0.138 0.000 1.130 57 T CB -0.154 68.781 68.868 0.112 0.000 0.864 57 T HN 0.187 nan 8.240 nan 0.000 0.481 58 A N 0.402 123.296 122.820 0.123 0.000 2.275 58 A HA 0.512 4.826 4.320 -0.009 0.000 0.212 58 A C 0.874 178.509 177.584 0.085 0.000 1.201 58 A CA -0.381 51.713 52.037 0.094 0.000 0.843 58 A CB -0.257 18.807 19.000 0.107 0.000 0.873 58 A HN 0.589 nan 8.150 nan 0.000 0.492 59 I N 0.787 121.409 120.570 0.086 0.000 2.396 59 I HA 0.135 4.300 4.170 -0.009 0.000 0.292 59 I C 1.547 177.705 176.117 0.068 0.000 0.999 59 I CA -0.068 61.278 61.300 0.077 0.000 1.310 59 I CB 1.957 39.999 38.000 0.069 0.000 1.404 59 I HN 0.339 nan 8.210 nan 0.000 0.496 60 S N 2.994 118.743 115.700 0.080 0.000 2.438 60 S HA 0.106 4.571 4.470 -0.009 0.000 0.220 60 S C 0.738 175.370 174.600 0.054 0.000 1.045 60 S CA 0.399 58.635 58.200 0.060 0.000 0.940 60 S CB 0.160 63.396 63.200 0.061 0.000 0.863 60 S HN 0.728 nan 8.310 nan 0.000 0.539 61 T N -0.411 114.204 114.554 0.102 0.000 2.909 61 T HA 0.725 5.069 4.350 -0.009 0.000 0.299 61 T C -1.165 173.628 174.700 0.155 0.000 1.073 61 T CA -0.780 61.376 62.100 0.093 0.000 0.999 61 T CB 1.884 70.784 68.868 0.053 0.000 1.098 61 T HN 0.108 nan 8.240 nan 0.000 0.477 62 V N 2.809 122.791 119.914 0.114 0.000 2.357 62 V HA 0.502 4.617 4.120 -0.009 0.000 0.284 62 V C -0.375 175.822 176.094 0.173 0.000 1.018 62 V CA -0.688 61.697 62.300 0.141 0.000 0.841 62 V CB 1.449 33.351 31.823 0.131 0.000 0.991 62 V HN 0.878 nan 8.190 nan 0.000 0.437 63 V N 8.032 128.060 119.914 0.190 0.000 2.293 63 V HA 0.343 4.458 4.120 -0.009 0.000 0.275 63 V C -2.330 173.840 176.094 0.127 0.000 1.021 63 V CA -1.887 60.518 62.300 0.175 0.000 0.815 63 V CB 1.390 33.352 31.823 0.231 0.000 1.025 63 V HN 0.704 nan 8.190 nan 0.000 0.448 64 P HA 0.125 nan 4.420 nan 0.000 0.271 64 P C 0.988 178.311 177.300 0.038 0.000 1.218 64 P CA -0.081 63.043 63.100 0.040 0.000 0.780 64 P CB 0.768 32.461 31.700 -0.011 0.000 0.901 65 S N 2.206 117.917 115.700 0.018 0.000 2.515 65 S HA -0.076 4.389 4.470 -0.009 0.000 0.231 65 S C 0.598 175.206 174.600 0.013 0.000 0.987 65 S CA 0.215 58.426 58.200 0.020 0.000 0.936 65 S CB -0.602 62.603 63.200 0.010 0.000 0.766 65 S HN 0.628 nan 8.310 nan 0.000 0.528 66 R N -0.750 119.752 120.500 0.003 0.000 2.680 66 R HA 0.677 5.011 4.340 -0.009 0.000 0.269 66 R C -3.666 172.631 176.300 -0.006 0.000 1.026 66 R CA -1.982 54.118 56.100 0.000 0.000 0.889 66 R CB -0.146 30.149 30.300 -0.008 0.000 1.241 66 R HN -0.079 nan 8.270 nan 0.000 0.463 67 P HA 0.070 nan 4.420 nan 0.000 0.269 67 P C -0.741 176.542 177.300 -0.028 0.000 1.215 67 P CA -0.532 62.574 63.100 0.009 0.000 0.780 67 P CB 0.658 32.371 31.700 0.022 0.000 0.898 68 V N 3.351 123.236 119.914 -0.049 0.000 2.472 68 V HA 0.320 4.435 4.120 -0.009 0.000 0.290 68 V C 0.728 176.803 176.094 -0.033 0.000 1.037 68 V CA -0.557 61.679 62.300 -0.106 0.000 0.908 68 V CB 1.116 32.752 31.823 -0.311 0.000 0.985 68 V HN 0.456 nan 8.190 nan 0.000 0.454 69 R N 5.023 125.504 120.500 -0.031 0.000 2.198 69 R HA 0.482 4.816 4.340 -0.009 0.000 0.339 69 R C -0.935 175.364 176.300 -0.001 0.000 1.020 69 R CA -0.508 55.589 56.100 -0.004 0.000 0.864 69 R CB 0.455 30.753 30.300 -0.004 0.000 1.105 69 R HN 0.681 nan 8.270 nan 0.000 0.463 70 L N 6.046 127.284 121.223 0.025 0.000 2.371 70 L HA 0.340 4.675 4.340 -0.009 0.000 0.272 70 L C -1.224 175.662 176.870 0.026 0.000 1.124 70 L CA -1.886 52.974 54.840 0.035 0.000 0.816 70 L CB 0.675 42.778 42.059 0.072 0.000 1.129 70 L HN 0.608 nan 8.230 nan 0.000 0.448 71 P HA 0.000 nan 4.420 nan 0.000 0.216 71 P CA 0.000 63.112 63.100 0.019 0.000 0.800 71 P CB 0.000 31.713 31.700 0.022 0.000 0.726