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 1hk9_1_A DATA FIRST_RESID 6 DATA SEQUENCE SLQDPFLNAL RRERVPVSIY LVNGIKLQGQ IESFDQFVIL LKNTVSQMVY DATA SEQUENCE KHAISTVVPS RPVSH 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 6 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.615 174.600 0.024 0.000 1.055 6 S CA 0.000 58.212 58.200 0.020 0.000 1.107 6 S CB 0.000 63.221 63.200 0.034 0.000 0.593 7 L N 2.950 124.180 121.223 0.013 0.000 2.653 7 L HA 0.446 4.768 4.340 -0.030 0.000 0.230 7 L C 2.405 179.292 176.870 0.029 0.000 1.055 7 L CA 0.903 55.753 54.840 0.016 0.000 0.880 7 L CB -0.676 41.370 42.059 -0.022 0.000 1.195 7 L HN 0.858 nan 8.230 nan 0.000 0.492 8 Q N 0.309 120.108 119.800 -0.002 0.000 2.030 8 Q HA -0.260 4.062 4.340 -0.030 0.000 0.204 8 Q C 1.439 177.449 176.000 0.017 0.000 0.986 8 Q CA 2.373 58.167 55.803 -0.014 0.000 0.843 8 Q CB 0.090 28.805 28.738 -0.038 0.000 0.904 8 Q HN 0.394 nan 8.270 nan 0.000 0.420 9 D N -0.090 120.349 120.400 0.066 0.000 2.104 9 D HA -0.124 4.498 4.640 -0.030 0.000 0.194 9 D C -0.881 175.505 176.300 0.144 0.000 0.994 9 D CA 1.528 55.618 54.000 0.150 0.000 0.830 9 D CB -1.180 39.745 40.800 0.209 0.000 0.959 9 D HN 0.368 nan 8.370 nan 0.000 0.452 10 P HA -0.072 nan 4.420 nan 0.000 0.219 10 P C 1.302 178.658 177.300 0.094 0.000 1.150 10 P CA 0.645 63.807 63.100 0.103 0.000 0.814 10 P CB -0.048 31.704 31.700 0.087 0.000 0.787 11 F N 0.127 120.051 119.950 -0.044 0.000 2.113 11 F HA -0.120 4.390 4.527 -0.028 0.000 0.297 11 F C 1.918 177.653 175.800 -0.108 0.000 1.103 11 F CA 1.453 59.414 58.000 -0.065 0.000 1.248 11 F CB -0.679 38.276 39.000 -0.075 0.000 0.999 11 F HN -0.277 nan 8.300 nan 0.000 0.475 12 L N 0.051 121.242 121.223 -0.054 0.000 2.093 12 L HA -0.208 4.114 4.340 -0.030 0.000 0.208 12 L C 2.187 178.963 176.870 -0.156 0.000 1.085 12 L CA 0.952 55.593 54.840 -0.333 0.000 0.755 12 L CB -0.848 40.607 42.059 -1.006 0.000 0.904 12 L HN 0.175 nan 8.230 nan 0.000 0.435 13 N N 0.375 119.109 118.700 0.056 0.000 2.166 13 N HA -0.134 4.588 4.740 -0.030 0.000 0.186 13 N C 1.866 177.406 175.510 0.051 0.000 1.019 13 N CA 1.484 54.660 53.050 0.211 0.000 0.856 13 N CB -0.113 38.509 38.487 0.226 0.000 0.993 13 N HN 0.301 nan 8.380 nan 0.000 0.426 14 A N 0.816 123.610 122.820 -0.044 0.000 1.877 14 A HA -0.084 4.218 4.320 -0.030 0.000 0.216 14 A C 2.132 179.642 177.584 -0.122 0.000 1.186 14 A CA 0.963 52.946 52.037 -0.090 0.000 0.620 14 A CB -0.620 18.294 19.000 -0.144 0.000 0.822 14 A HN 0.135 nan 8.150 nan 0.000 0.443 15 L N -0.314 120.785 121.223 -0.207 0.000 2.046 15 L HA -0.111 4.211 4.340 -0.030 0.000 0.208 15 L C 2.556 179.382 176.870 -0.074 0.000 1.077 15 L CA 1.999 56.727 54.840 -0.186 0.000 0.747 15 L CB -0.897 41.004 42.059 -0.263 0.000 0.896 15 L HN 0.467 nan 8.230 nan 0.000 0.432 16 R N -0.383 120.109 120.500 -0.013 0.000 2.062 16 R HA -0.167 4.155 4.340 -0.030 0.000 0.231 16 R C 2.480 178.793 176.300 0.021 0.000 1.136 16 R CA 1.485 57.612 56.100 0.045 0.000 0.948 16 R CB -0.185 30.207 30.300 0.154 0.000 0.845 16 R HN 0.250 nan 8.270 nan 0.000 0.430 17 R N 0.437 120.948 120.500 0.018 0.000 2.091 17 R HA -0.133 4.189 4.340 -0.030 0.000 0.238 17 R C 1.186 177.480 176.300 -0.010 0.000 1.136 17 R CA 1.876 57.980 56.100 0.005 0.000 0.959 17 R CB -0.055 30.248 30.300 0.005 0.000 0.856 17 R HN 0.186 nan 8.270 nan 0.000 0.437 18 E N 0.689 120.873 120.200 -0.026 0.000 2.489 18 E HA -0.008 4.324 4.350 -0.030 0.000 0.193 18 E C -0.053 176.531 176.600 -0.027 0.000 1.057 18 E CA 0.107 56.490 56.400 -0.030 0.000 0.866 18 E CB 0.083 29.756 29.700 -0.045 0.000 0.916 18 E HN 0.301 nan 8.360 nan 0.000 0.500 19 R N 0.009 120.495 120.500 -0.023 0.000 3.322 19 R HA -0.143 4.179 4.340 -0.030 0.000 0.253 19 R C -0.454 175.831 176.300 -0.025 0.000 0.987 19 R CA 0.178 56.267 56.100 -0.019 0.000 0.666 19 R CB -2.353 27.940 30.300 -0.012 0.000 1.072 19 R HN -0.073 nan 8.270 nan 0.000 0.447 20 V N 1.567 121.457 119.914 -0.040 0.000 2.470 20 V HA 0.134 4.236 4.120 -0.030 0.000 0.276 20 V C -1.474 174.600 176.094 -0.034 0.000 1.040 20 V CA -1.280 60.994 62.300 -0.044 0.000 1.008 20 V CB 1.059 32.838 31.823 -0.073 0.000 0.990 20 V HN 0.073 nan 8.190 nan 0.000 0.477 21 P HA 0.228 nan 4.420 nan 0.000 0.268 21 P C -0.585 176.707 177.300 -0.013 0.000 1.204 21 P CA 0.211 63.301 63.100 -0.016 0.000 0.768 21 P CB 0.765 32.458 31.700 -0.011 0.000 0.842 22 V N -0.017 119.890 119.914 -0.011 0.000 3.141 22 V HA 0.755 4.857 4.120 -0.030 0.000 0.312 22 V C -0.568 175.521 176.094 -0.008 0.000 1.157 22 V CA -0.806 61.496 62.300 0.004 0.000 1.041 22 V CB 2.315 34.143 31.823 0.009 0.000 1.071 22 V HN 0.301 nan 8.190 nan 0.000 0.441 23 S N 1.993 117.700 115.700 0.012 0.000 2.478 23 S HA 0.726 5.178 4.470 -0.030 0.000 0.312 23 S C -0.553 174.017 174.600 -0.049 0.000 1.094 23 S CA -0.381 57.775 58.200 -0.073 0.000 1.081 23 S CB 0.931 64.105 63.200 -0.045 0.000 1.007 23 S HN 0.658 nan 8.310 nan 0.000 0.475 24 I N 3.749 124.233 120.570 -0.145 0.000 2.354 24 I HA 0.317 4.469 4.170 -0.030 0.000 0.286 24 I C -1.180 174.840 176.117 -0.162 0.000 1.007 24 I CA -0.600 60.669 61.300 -0.052 0.000 1.167 24 I CB 0.921 38.905 38.000 -0.027 0.000 1.320 24 I HN 0.590 nan 8.210 nan 0.000 0.458 25 Y N 6.209 126.519 120.300 0.017 0.000 2.313 25 Y HA 0.409 4.940 4.550 -0.033 0.000 0.332 25 Y C 0.393 176.305 175.900 0.020 0.000 1.071 25 Y CA -0.374 57.736 58.100 0.016 0.000 1.169 25 Y CB 1.032 39.500 38.460 0.012 0.000 1.192 25 Y HN 0.340 nan 8.280 nan 0.000 0.487 26 L N 3.063 124.361 121.223 0.125 0.000 2.416 26 L HA 0.210 4.532 4.340 -0.030 0.000 0.262 26 L C 1.325 178.263 176.870 0.113 0.000 1.093 26 L CA -0.780 54.120 54.840 0.099 0.000 0.801 26 L CB 0.944 43.043 42.059 0.067 0.000 1.191 26 L HN 0.604 nan 8.230 nan 0.000 0.459 27 V N -1.601 118.370 119.914 0.096 0.000 3.186 27 V HA -0.160 3.942 4.120 -0.030 0.000 0.270 27 V C 1.237 177.372 176.094 0.068 0.000 1.149 27 V CA 1.571 63.919 62.300 0.080 0.000 1.160 27 V CB -1.407 30.462 31.823 0.076 0.000 0.758 27 V HN 1.008 nan 8.190 nan 0.000 0.516 28 N N 0.368 119.111 118.700 0.072 0.000 2.236 28 N HA 0.364 5.086 4.740 -0.030 0.000 0.196 28 N C 1.366 176.916 175.510 0.067 0.000 1.114 28 N CA 0.642 53.727 53.050 0.059 0.000 0.859 28 N CB 0.715 39.233 38.487 0.051 0.000 0.982 28 N HN 0.662 nan 8.380 nan 0.000 0.493 29 G N 0.071 108.929 108.800 0.096 0.000 2.213 29 G HA2 -0.253 3.689 3.960 -0.030 0.000 0.236 29 G HA3 -0.253 3.689 3.960 -0.030 0.000 0.236 29 G C -0.063 174.921 174.900 0.139 0.000 0.991 29 G CA 0.003 45.180 45.100 0.128 0.000 0.629 29 G HN 0.336 nan 8.290 nan 0.000 0.517 30 I N 1.443 122.061 120.570 0.080 0.000 2.692 30 I HA 0.245 4.397 4.170 -0.030 0.000 0.284 30 I C 0.765 176.854 176.117 -0.046 0.000 1.159 30 I CA 0.290 61.606 61.300 0.027 0.000 1.423 30 I CB 1.060 39.069 38.000 0.014 0.000 1.380 30 I HN 0.110 nan 8.210 nan 0.000 0.580 31 K N 7.392 127.707 120.400 -0.142 0.000 2.307 31 K HA 0.557 4.859 4.320 -0.030 0.000 0.263 31 K C -1.356 175.098 176.600 -0.244 0.000 0.973 31 K CA -0.581 55.478 56.287 -0.379 0.000 0.846 31 K CB 0.979 33.181 32.500 -0.497 0.000 1.100 31 K HN 0.536 nan 8.250 nan 0.000 0.438 32 L N 3.515 124.598 121.223 -0.234 0.000 2.334 32 L HA 0.442 4.764 4.340 -0.030 0.000 0.275 32 L C -0.185 176.602 176.870 -0.138 0.000 1.036 32 L CA -0.891 53.868 54.840 -0.135 0.000 0.807 32 L CB 1.831 43.839 42.059 -0.084 0.000 1.231 32 L HN 0.632 nan 8.230 nan 0.000 0.438 33 Q N 0.825 120.572 119.800 -0.088 0.000 2.397 33 Q HA 0.791 5.113 4.340 -0.030 0.000 0.275 33 Q C -0.386 175.590 176.000 -0.041 0.000 1.090 33 Q CA -0.698 55.065 55.803 -0.067 0.000 0.809 33 Q CB 3.099 31.802 28.738 -0.059 0.000 1.362 33 Q HN 0.862 nan 8.270 nan 0.000 0.431 34 G N 0.822 109.604 108.800 -0.030 0.000 2.367 34 G HA2 0.126 4.068 3.960 -0.030 0.000 0.272 34 G HA3 0.126 4.068 3.960 -0.030 0.000 0.272 34 G C -1.837 173.054 174.900 -0.015 0.000 1.271 34 G CA -0.712 44.376 45.100 -0.020 0.000 0.893 34 G HN 0.403 nan 8.290 nan 0.000 0.485 35 Q N -0.551 119.243 119.800 -0.010 0.000 2.377 35 Q HA 0.594 4.916 4.340 -0.030 0.000 0.271 35 Q C -0.677 175.326 176.000 0.005 0.000 1.077 35 Q CA -0.841 54.958 55.803 -0.006 0.000 0.820 35 Q CB 2.973 31.707 28.738 -0.006 0.000 1.347 35 Q HN 0.474 nan 8.270 nan 0.000 0.444 36 I N 2.105 122.682 120.570 0.012 0.000 2.363 36 I HA -0.031 4.121 4.170 -0.030 0.000 0.292 36 I C 1.387 177.544 176.117 0.066 0.000 1.075 36 I CA 0.350 61.678 61.300 0.045 0.000 1.333 36 I CB 0.519 38.549 38.000 0.050 0.000 1.415 36 I HN 0.815 nan 8.210 nan 0.000 0.502 37 E N 4.110 124.347 120.200 0.060 0.000 2.086 37 E HA -0.052 4.280 4.350 -0.030 0.000 0.190 37 E C 0.560 177.193 176.600 0.055 0.000 0.975 37 E CA 0.516 56.941 56.400 0.042 0.000 0.813 37 E CB 0.520 30.232 29.700 0.019 0.000 0.768 37 E HN 0.618 nan 8.360 nan 0.000 0.457 38 S N -1.899 113.856 115.700 0.092 0.000 2.636 38 S HA 0.513 4.965 4.470 -0.030 0.000 0.266 38 S C -1.955 172.750 174.600 0.175 0.000 1.147 38 S CA -0.605 57.622 58.200 0.046 0.000 0.815 38 S CB 0.754 63.926 63.200 -0.047 0.000 1.119 38 S HN 0.237 nan 8.310 nan 0.000 0.470 39 F N 0.511 120.460 119.950 -0.001 0.000 2.725 39 F HA 0.760 5.268 4.527 -0.031 0.000 0.309 39 F C -1.153 174.662 175.800 0.025 0.000 1.132 39 F CA -0.769 57.235 58.000 0.007 0.000 0.957 39 F CB 0.348 39.356 39.000 0.013 0.000 1.286 39 F HN 0.659 nan 8.300 nan 0.000 0.440 40 D N -0.042 120.482 120.400 0.208 0.000 2.846 40 D HA 0.272 4.894 4.640 -0.030 0.000 0.273 40 D C 0.282 176.742 176.300 0.266 0.000 1.145 40 D CA -0.364 53.733 54.000 0.162 0.000 1.091 40 D CB 0.520 41.400 40.800 0.133 0.000 1.364 40 D HN 0.661 nan 8.370 nan 0.000 0.613 41 Q N -1.409 118.519 119.800 0.213 0.000 2.291 41 Q HA 0.061 4.383 4.340 -0.030 0.000 0.205 41 Q C 0.878 176.813 176.000 -0.107 0.000 0.970 41 Q CA 1.254 57.064 55.803 0.011 0.000 0.876 41 Q CB -0.152 28.475 28.738 -0.184 0.000 0.935 41 Q HN 0.413 nan 8.270 nan 0.000 0.455 42 F N -1.276 118.729 119.950 0.091 0.000 2.653 42 F HA 0.142 4.647 4.527 -0.036 0.000 0.288 42 F C 0.729 176.548 175.800 0.032 0.000 1.121 42 F CA -0.441 57.619 58.000 0.101 0.000 1.384 42 F CB 0.593 39.682 39.000 0.149 0.000 1.115 42 F HN -0.170 nan 8.300 nan 0.000 0.599 43 V N -1.668 118.354 119.914 0.180 0.000 3.160 43 V HA 0.663 4.765 4.120 -0.030 0.000 0.310 43 V C -0.894 175.240 176.094 0.067 0.000 1.181 43 V CA -1.400 60.894 62.300 -0.010 0.000 1.047 43 V CB 2.865 34.559 31.823 -0.216 0.000 1.068 43 V HN -0.028 nan 8.190 nan 0.000 0.441 44 I N 1.960 122.539 120.570 0.015 0.000 2.533 44 I HA 0.447 4.600 4.170 -0.030 0.000 0.290 44 I C -0.896 175.231 176.117 0.017 0.000 1.056 44 I CA -0.574 60.773 61.300 0.079 0.000 1.057 44 I CB 2.127 40.155 38.000 0.046 0.000 1.240 44 I HN 0.477 nan 8.210 nan 0.000 0.423 45 L N 6.462 127.710 121.223 0.042 0.000 2.257 45 L HA 0.431 4.753 4.340 -0.030 0.000 0.290 45 L C -0.657 176.224 176.870 0.017 0.000 1.044 45 L CA -0.596 54.247 54.840 0.004 0.000 0.810 45 L CB 1.300 43.359 42.059 -0.000 0.000 1.193 45 L HN 0.378 nan 8.230 nan 0.000 0.425 46 L N 4.527 125.749 121.223 -0.002 0.000 2.307 46 L HA 0.473 4.795 4.340 -0.030 0.000 0.284 46 L C -0.294 176.572 176.870 -0.006 0.000 1.023 46 L CA -0.240 54.599 54.840 -0.002 0.000 0.810 46 L CB 1.432 43.484 42.059 -0.012 0.000 1.231 46 L HN 0.389 nan 8.230 nan 0.000 0.423 47 K N 3.761 124.158 120.400 -0.004 0.000 2.207 47 K HA 0.600 4.903 4.320 -0.030 0.000 0.255 47 K C -0.745 175.850 176.600 -0.009 0.000 0.941 47 K CA -0.255 56.028 56.287 -0.006 0.000 0.825 47 K CB 1.338 33.836 32.500 -0.003 0.000 1.119 47 K HN 0.810 nan 8.250 nan 0.000 0.430 48 N N -0.173 118.521 118.700 -0.010 0.000 3.313 48 N HA 0.084 4.806 4.740 -0.030 0.000 0.257 48 N C 0.198 175.703 175.510 -0.009 0.000 1.427 48 N CA -0.088 52.956 53.050 -0.010 0.000 0.967 48 N CB 0.403 38.882 38.487 -0.013 0.000 3.255 48 N HN 0.430 nan 8.380 nan 0.000 0.507 49 T N 0.557 115.106 114.554 -0.008 0.000 2.652 49 T HA -0.032 4.300 4.350 -0.030 0.000 0.267 49 T C 0.708 175.404 174.700 -0.007 0.000 1.039 49 T CA 1.801 63.897 62.100 -0.007 0.000 1.153 49 T CB -0.212 68.652 68.868 -0.006 0.000 0.863 49 T HN 0.354 nan 8.240 nan 0.000 0.428 50 V N -1.752 118.158 119.914 -0.007 0.000 3.113 50 V HA 0.709 4.811 4.120 -0.030 0.000 0.316 50 V C -0.427 175.662 176.094 -0.009 0.000 1.125 50 V CA -1.254 61.041 62.300 -0.008 0.000 1.026 50 V CB 2.096 33.915 31.823 -0.007 0.000 1.080 50 V HN 0.010 nan 8.190 nan 0.000 0.444 51 S N 2.338 118.032 115.700 -0.011 0.000 2.474 51 S HA 0.437 4.889 4.470 -0.030 0.000 0.276 51 S C -0.208 174.382 174.600 -0.016 0.000 1.227 51 S CA -0.549 57.643 58.200 -0.013 0.000 1.050 51 S CB 0.308 63.500 63.200 -0.014 0.000 0.939 51 S HN 0.906 nan 8.310 nan 0.000 0.490 52 Q N 2.516 122.305 119.800 -0.019 0.000 2.306 52 Q HA 0.642 4.964 4.340 -0.030 0.000 0.265 52 Q C -0.815 175.160 176.000 -0.042 0.000 1.022 52 Q CA -0.838 54.950 55.803 -0.024 0.000 0.853 52 Q CB 1.497 30.225 28.738 -0.016 0.000 1.327 52 Q HN 0.606 nan 8.270 nan 0.000 0.449 53 M N 3.226 122.787 119.600 -0.065 0.000 2.080 53 M HA 0.352 4.814 4.480 -0.030 0.000 0.350 53 M C -1.666 174.537 176.300 -0.162 0.000 1.173 53 M CA -0.772 54.450 55.300 -0.131 0.000 1.052 53 M CB 1.117 33.606 32.600 -0.185 0.000 1.577 53 M HN 0.613 nan 8.290 nan 0.000 0.455 54 V N 6.071 125.897 119.914 -0.146 0.000 2.394 54 V HA 0.267 4.369 4.120 -0.030 0.000 0.282 54 V C -0.860 175.125 176.094 -0.182 0.000 1.031 54 V CA -0.594 61.644 62.300 -0.103 0.000 0.881 54 V CB 0.912 32.711 31.823 -0.040 0.000 0.982 54 V HN 0.647 nan 8.190 nan 0.000 0.451 55 Y N 3.857 124.084 120.300 -0.121 0.000 2.393 55 Y HA 0.182 4.720 4.550 -0.019 0.000 0.338 55 Y C 1.589 177.315 175.900 -0.291 0.000 1.029 55 Y CA -0.093 57.836 58.100 -0.285 0.000 1.239 55 Y CB 0.813 38.876 38.460 -0.661 0.000 1.170 55 Y HN 0.593 nan 8.280 nan 0.000 0.515 56 K N 1.589 121.972 120.400 -0.028 0.000 2.160 56 K HA -0.249 4.053 4.320 -0.030 0.000 0.206 56 K C 1.834 178.448 176.600 0.024 0.000 1.047 56 K CA 1.788 58.077 56.287 0.002 0.000 0.930 56 K CB -0.226 32.290 32.500 0.027 0.000 0.720 56 K HN 0.867 nan 8.250 nan 0.000 0.450 57 H N -1.198 117.967 119.070 0.158 0.000 2.518 57 H HA 0.056 4.611 4.556 -0.002 0.000 0.289 57 H C 1.417 176.795 175.328 0.083 0.000 1.051 57 H CA 0.881 56.987 56.048 0.097 0.000 1.280 57 H CB 0.064 29.877 29.762 0.085 0.000 1.380 57 H HN 0.146 nan 8.280 nan 0.000 0.566 58 A N 1.402 124.340 122.820 0.198 0.000 2.308 58 A HA 0.287 4.589 4.320 -0.030 0.000 0.217 58 A C 0.927 178.583 177.584 0.120 0.000 1.216 58 A CA -0.426 51.745 52.037 0.224 0.000 0.864 58 A CB 0.014 19.136 19.000 0.205 0.000 0.902 58 A HN 0.257 nan 8.150 nan 0.000 0.499 59 I N 0.683 121.305 120.570 0.087 0.000 2.396 59 I HA 0.151 4.303 4.170 -0.030 0.000 0.292 59 I C 1.529 177.688 176.117 0.070 0.000 0.999 59 I CA -0.001 61.342 61.300 0.071 0.000 1.310 59 I CB 1.969 39.996 38.000 0.045 0.000 1.404 59 I HN 0.310 nan 8.210 nan 0.000 0.496 60 S N 2.707 118.457 115.700 0.084 0.000 2.506 60 S HA 0.125 4.577 4.470 -0.030 0.000 0.230 60 S C 0.689 175.315 174.600 0.042 0.000 1.066 60 S CA 0.068 58.303 58.200 0.060 0.000 0.940 60 S CB 0.655 63.894 63.200 0.065 0.000 0.818 60 S HN 0.687 nan 8.310 nan 0.000 0.518 61 T N 0.568 115.177 114.554 0.092 0.000 2.942 61 T HA 0.559 4.891 4.350 -0.030 0.000 0.327 61 T C -2.233 172.562 174.700 0.157 0.000 1.360 61 T CA -0.494 61.648 62.100 0.071 0.000 1.055 61 T CB 1.902 70.778 68.868 0.014 0.000 1.261 61 T HN 0.096 nan 8.240 nan 0.000 0.485 62 V N 4.410 124.390 119.914 0.110 0.000 2.350 62 V HA 0.533 4.635 4.120 -0.030 0.000 0.285 62 V C -0.327 175.901 176.094 0.223 0.000 1.014 62 V CA -0.619 61.783 62.300 0.170 0.000 0.831 62 V CB 1.483 33.421 31.823 0.193 0.000 1.000 62 V HN 0.742 nan 8.190 nan 0.000 0.433 63 V N 7.786 127.840 119.914 0.233 0.000 2.334 63 V HA 0.376 4.478 4.120 -0.030 0.000 0.281 63 V C -2.309 173.883 176.094 0.164 0.000 1.016 63 V CA -2.041 60.388 62.300 0.215 0.000 0.832 63 V CB 1.594 33.563 31.823 0.244 0.000 0.999 63 V HN 0.681 nan 8.190 nan 0.000 0.439 64 P HA 0.112 nan 4.420 nan 0.000 0.271 64 P C 0.920 178.252 177.300 0.052 0.000 1.218 64 P CA -0.057 63.076 63.100 0.055 0.000 0.780 64 P CB 0.723 32.427 31.700 0.006 0.000 0.901 65 S N 2.517 118.233 115.700 0.026 0.000 2.481 65 S HA -0.046 4.406 4.470 -0.030 0.000 0.231 65 S C 0.637 175.248 174.600 0.018 0.000 0.996 65 S CA 0.189 58.404 58.200 0.026 0.000 0.942 65 S CB -0.464 62.743 63.200 0.012 0.000 0.768 65 S HN 0.626 nan 8.310 nan 0.000 0.520 66 R N -0.657 119.848 120.500 0.008 0.000 2.710 66 R HA 0.604 4.926 4.340 -0.030 0.000 0.270 66 R C -3.648 172.651 176.300 -0.001 0.000 1.021 66 R CA -1.995 54.108 56.100 0.005 0.000 0.889 66 R CB -0.338 29.960 30.300 -0.003 0.000 1.243 66 R HN -0.104 nan 8.270 nan 0.000 0.464 67 P HA 0.013 nan 4.420 nan 0.000 0.265 67 P C -1.014 176.275 177.300 -0.019 0.000 1.187 67 P CA -0.236 62.866 63.100 0.004 0.000 0.766 67 P CB 0.583 32.288 31.700 0.008 0.000 0.820 68 V N 2.353 122.249 119.914 -0.030 0.000 2.482 68 V HA 0.206 4.309 4.120 -0.030 0.000 0.295 68 V C 0.180 176.250 176.094 -0.039 0.000 1.026 68 V CA -0.687 61.576 62.300 -0.062 0.000 0.856 68 V CB 1.603 33.338 31.823 -0.148 0.000 1.001 68 V HN 0.483 nan 8.190 nan 0.000 0.424 69 S N 3.014 118.697 115.700 -0.027 0.000 2.566 69 S HA 0.612 5.064 4.470 -0.030 0.000 0.280 69 S C 0.302 174.896 174.600 -0.010 0.000 1.343 69 S CA 0.809 59.002 58.200 -0.011 0.000 1.036 69 S CB 0.283 63.477 63.200 -0.010 0.000 0.866 69 S HN 1.502 nan 8.310 nan 0.000 0.526 70 H N 0.000 119.074 119.070 0.007 0.000 0.000 70 H HA 0.000 4.538 4.556 -0.030 0.000 0.000 70 H CA 0.000 nan 56.048 nan 0.000 0.000 70 H CB 0.000 nan 29.762 nan 0.000 0.000 70 H HN 0.000 nan 8.280 nan 0.000 0.000