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 1u1s_1_F DATA FIRST_RESID 5 DATA SEQUENCE HSLQDPYLNT LRKERVPVSI YLVNGIKLQG QIESFDQFVI LLKNTVSQMV DATA SEQUENCE YKHAISTVVP SRPVR 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 0.000 175.344 175.328 0.027 0.000 0.993 5 H CA 0.000 56.059 56.048 0.018 0.000 1.023 5 H CB 0.000 29.778 29.762 0.026 0.000 1.292 6 S N 0.386 116.138 115.700 0.087 0.000 2.469 6 S HA -0.087 4.384 4.470 0.002 0.000 0.238 6 S C 1.724 176.359 174.600 0.058 0.000 0.998 6 S CA 1.272 59.512 58.200 0.067 0.000 0.957 6 S CB 0.141 63.363 63.200 0.036 0.000 0.764 6 S HN 0.274 nan 8.310 nan 0.000 0.514 7 L N 0.277 121.526 121.223 0.043 0.000 2.515 7 L HA 0.379 4.720 4.340 0.002 0.000 0.202 7 L C 2.445 179.350 176.870 0.058 0.000 1.056 7 L CA 0.956 55.815 54.840 0.030 0.000 0.847 7 L CB -0.923 41.119 42.059 -0.028 0.000 1.131 7 L HN 0.281 nan 8.230 nan 0.000 0.484 8 Q N -0.124 119.704 119.800 0.048 0.000 2.030 8 Q HA -0.246 4.095 4.340 0.002 0.000 0.204 8 Q C 1.474 177.533 176.000 0.097 0.000 0.986 8 Q CA 2.461 58.303 55.803 0.065 0.000 0.843 8 Q CB -0.048 28.738 28.738 0.081 0.000 0.904 8 Q HN 0.538 nan 8.270 nan 0.000 0.420 9 D N -0.083 120.420 120.400 0.170 0.000 2.097 9 D HA -0.110 4.531 4.640 0.002 0.000 0.195 9 D C -0.771 175.644 176.300 0.191 0.000 0.989 9 D CA 1.345 55.488 54.000 0.237 0.000 0.827 9 D CB -1.508 39.447 40.800 0.258 0.000 0.966 9 D HN 0.370 nan 8.370 nan 0.000 0.456 10 P HA -0.129 nan 4.420 nan 0.000 0.217 10 P C 1.357 178.721 177.300 0.107 0.000 1.150 10 P CA 0.889 64.062 63.100 0.121 0.000 0.832 10 P CB -0.073 31.689 31.700 0.103 0.000 0.787 11 Y N 0.408 120.694 120.300 -0.024 0.000 2.089 11 Y HA -0.169 4.382 4.550 0.002 0.000 0.282 11 Y C 2.100 177.934 175.900 -0.111 0.000 1.139 11 Y CA 1.567 59.633 58.100 -0.057 0.000 1.123 11 Y CB -1.082 37.339 38.460 -0.064 0.000 0.980 11 Y HN -0.243 nan 8.280 nan 0.000 0.493 12 L N 0.113 121.248 121.223 -0.146 0.000 2.083 12 L HA -0.272 4.069 4.340 0.002 0.000 0.209 12 L C 2.258 178.965 176.870 -0.272 0.000 1.083 12 L CA 1.402 55.971 54.840 -0.451 0.000 0.752 12 L CB -0.694 40.692 42.059 -1.121 0.000 0.899 12 L HN 0.313 nan 8.230 nan 0.000 0.433 13 N N -0.533 118.159 118.700 -0.012 0.000 2.166 13 N HA -0.134 4.608 4.740 0.002 0.000 0.186 13 N C 1.797 177.330 175.510 0.038 0.000 1.019 13 N CA 1.730 54.893 53.050 0.188 0.000 0.856 13 N CB -0.098 38.529 38.487 0.234 0.000 0.993 13 N HN 0.299 nan 8.380 nan 0.000 0.426 14 T N 1.762 116.289 114.554 -0.046 0.000 2.737 14 T HA 0.011 4.362 4.350 0.002 0.000 0.265 14 T C 2.161 176.789 174.700 -0.120 0.000 1.038 14 T CA 0.576 62.629 62.100 -0.079 0.000 1.144 14 T CB -0.157 68.645 68.868 -0.110 0.000 0.866 14 T HN 0.141 nan 8.240 nan 0.000 0.434 15 L N 0.537 121.632 121.223 -0.213 0.000 2.083 15 L HA -0.085 4.256 4.340 0.002 0.000 0.209 15 L C 2.859 179.671 176.870 -0.098 0.000 1.083 15 L CA 1.326 56.045 54.840 -0.201 0.000 0.752 15 L CB -0.477 41.407 42.059 -0.293 0.000 0.899 15 L HN 0.173 nan 8.230 nan 0.000 0.433 16 R N 0.725 121.194 120.500 -0.051 0.000 2.062 16 R HA -0.172 4.169 4.340 0.002 0.000 0.231 16 R C 2.330 178.635 176.300 0.008 0.000 1.136 16 R CA 1.556 57.666 56.100 0.015 0.000 0.948 16 R CB -0.040 30.331 30.300 0.119 0.000 0.845 16 R HN 0.247 nan 8.270 nan 0.000 0.430 17 K N 0.035 120.441 120.400 0.010 0.000 2.057 17 K HA -0.107 4.214 4.320 0.002 0.000 0.207 17 K C 1.750 178.343 176.600 -0.012 0.000 1.049 17 K CA 1.264 57.552 56.287 0.003 0.000 0.931 17 K CB 0.035 32.538 32.500 0.006 0.000 0.714 17 K HN 0.203 nan 8.250 nan 0.000 0.440 18 E N 0.598 120.783 120.200 -0.026 0.000 2.502 18 E HA -0.005 4.347 4.350 0.002 0.000 0.194 18 E C -0.193 176.389 176.600 -0.030 0.000 1.062 18 E CA 0.081 56.463 56.400 -0.029 0.000 0.867 18 E CB 0.119 29.795 29.700 -0.041 0.000 0.888 18 E HN 0.186 nan 8.360 nan 0.000 0.510 19 R N -0.077 120.406 120.500 -0.028 0.000 3.516 19 R HA -0.152 4.189 4.340 0.002 0.000 0.271 19 R C -0.345 175.936 176.300 -0.032 0.000 1.098 19 R CA 0.234 56.319 56.100 -0.025 0.000 0.732 19 R CB -2.297 27.993 30.300 -0.017 0.000 1.152 19 R HN -0.060 nan 8.270 nan 0.000 0.455 20 V N 1.600 121.485 119.914 -0.047 0.000 2.479 20 V HA 0.087 4.208 4.120 0.002 0.000 0.281 20 V C -1.490 174.578 176.094 -0.043 0.000 1.031 20 V CA -0.951 61.320 62.300 -0.049 0.000 1.038 20 V CB 0.893 32.673 31.823 -0.072 0.000 0.981 20 V HN 0.032 nan 8.190 nan 0.000 0.478 21 P HA 0.236 nan 4.420 nan 0.000 0.268 21 P C -0.615 176.670 177.300 -0.025 0.000 1.205 21 P CA 0.215 63.300 63.100 -0.026 0.000 0.771 21 P CB 0.782 32.471 31.700 -0.018 0.000 0.858 22 V N -0.214 119.684 119.914 -0.026 0.000 3.102 22 V HA 0.749 4.870 4.120 0.002 0.000 0.312 22 V C -0.664 175.416 176.094 -0.023 0.000 1.135 22 V CA -0.798 61.493 62.300 -0.014 0.000 1.022 22 V CB 2.344 34.156 31.823 -0.019 0.000 1.056 22 V HN 0.297 nan 8.190 nan 0.000 0.436 23 S N 2.111 117.807 115.700 -0.006 0.000 2.478 23 S HA 0.785 5.257 4.470 0.002 0.000 0.312 23 S C -0.757 173.802 174.600 -0.068 0.000 1.094 23 S CA -0.230 57.915 58.200 -0.091 0.000 1.081 23 S CB 1.022 64.166 63.200 -0.093 0.000 1.007 23 S HN 0.622 nan 8.310 nan 0.000 0.475 24 I N 3.669 124.155 120.570 -0.141 0.000 2.330 24 I HA 0.333 4.504 4.170 0.002 0.000 0.289 24 I C -0.951 175.092 176.117 -0.122 0.000 1.001 24 I CA -0.392 60.882 61.300 -0.042 0.000 1.193 24 I CB 0.377 38.363 38.000 -0.022 0.000 1.345 24 I HN 0.517 nan 8.210 nan 0.000 0.461 25 Y N 6.097 126.408 120.300 0.018 0.000 2.313 25 Y HA 0.512 5.063 4.550 0.002 0.000 0.332 25 Y C 0.263 176.178 175.900 0.024 0.000 1.071 25 Y CA -0.426 57.686 58.100 0.019 0.000 1.169 25 Y CB 0.789 39.259 38.460 0.017 0.000 1.192 25 Y HN 0.339 nan 8.280 nan 0.000 0.487 26 L N 3.196 124.504 121.223 0.142 0.000 2.416 26 L HA 0.235 4.577 4.340 0.002 0.000 0.262 26 L C 1.446 178.385 176.870 0.115 0.000 1.093 26 L CA -0.779 54.126 54.840 0.109 0.000 0.801 26 L CB 0.965 43.070 42.059 0.076 0.000 1.191 26 L HN 0.630 nan 8.230 nan 0.000 0.459 27 V N -1.165 118.808 119.914 0.098 0.000 2.688 27 V HA -0.215 3.906 4.120 0.002 0.000 0.256 27 V C 1.548 177.684 176.094 0.070 0.000 1.084 27 V CA 1.865 64.214 62.300 0.081 0.000 1.103 27 V CB -1.171 30.698 31.823 0.078 0.000 0.688 27 V HN 1.046 nan 8.190 nan 0.000 0.480 28 N N 0.907 119.650 118.700 0.071 0.000 2.398 28 N HA 0.305 5.046 4.740 0.002 0.000 0.188 28 N C 1.419 176.966 175.510 0.062 0.000 1.122 28 N CA 0.990 54.075 53.050 0.058 0.000 0.866 28 N CB 0.509 39.028 38.487 0.052 0.000 0.970 28 N HN 0.812 nan 8.380 nan 0.000 0.462 29 G N -0.660 108.191 108.800 0.086 0.000 2.232 29 G HA2 -0.231 3.730 3.960 0.002 0.000 0.226 29 G HA3 -0.231 3.730 3.960 0.002 0.000 0.226 29 G C -0.255 174.711 174.900 0.111 0.000 0.996 29 G CA 0.001 45.163 45.100 0.104 0.000 0.626 29 G HN 0.254 nan 8.290 nan 0.000 0.509 30 I N 1.732 122.344 120.570 0.071 0.000 2.648 30 I HA 0.359 4.531 4.170 0.002 0.000 0.284 30 I C 0.709 176.815 176.117 -0.018 0.000 1.153 30 I CA 0.069 61.387 61.300 0.030 0.000 1.426 30 I CB 1.300 39.311 38.000 0.017 0.000 1.381 30 I HN 0.213 nan 8.210 nan 0.000 0.571 31 K N 7.017 127.355 120.400 -0.103 0.000 2.265 31 K HA 0.586 4.907 4.320 0.002 0.000 0.267 31 K C -1.421 175.043 176.600 -0.227 0.000 0.994 31 K CA -0.512 55.583 56.287 -0.320 0.000 0.860 31 K CB 0.693 32.930 32.500 -0.438 0.000 1.099 31 K HN 0.535 nan 8.250 nan 0.000 0.448 32 L N 3.561 124.649 121.223 -0.225 0.000 2.331 32 L HA 0.455 4.796 4.340 0.002 0.000 0.275 32 L C -0.194 176.587 176.870 -0.148 0.000 1.022 32 L CA -0.905 53.854 54.840 -0.136 0.000 0.812 32 L CB 1.848 43.857 42.059 -0.083 0.000 1.257 32 L HN 0.636 nan 8.230 nan 0.000 0.435 33 Q N 0.831 120.572 119.800 -0.099 0.000 2.397 33 Q HA 0.792 5.133 4.340 0.002 0.000 0.275 33 Q C -0.397 175.572 176.000 -0.051 0.000 1.090 33 Q CA -0.664 55.091 55.803 -0.081 0.000 0.809 33 Q CB 3.153 31.846 28.738 -0.074 0.000 1.362 33 Q HN 0.875 nan 8.270 nan 0.000 0.431 34 G N 0.917 109.692 108.800 -0.042 0.000 2.351 34 G HA2 0.070 4.031 3.960 0.002 0.000 0.279 34 G HA3 0.070 4.031 3.960 0.002 0.000 0.279 34 G C -1.843 173.040 174.900 -0.028 0.000 1.297 34 G CA -0.811 44.270 45.100 -0.031 0.000 0.886 34 G HN 0.417 nan 8.290 nan 0.000 0.493 35 Q N -0.552 119.234 119.800 -0.023 0.000 2.342 35 Q HA 0.635 4.976 4.340 0.002 0.000 0.267 35 Q C -0.373 175.618 176.000 -0.015 0.000 1.038 35 Q CA -0.768 55.022 55.803 -0.022 0.000 0.832 35 Q CB 2.819 31.547 28.738 -0.018 0.000 1.323 35 Q HN 0.483 nan 8.270 nan 0.000 0.448 36 I N 2.499 123.060 120.570 -0.015 0.000 2.421 36 I HA -0.051 4.120 4.170 0.002 0.000 0.291 36 I C 1.346 177.483 176.117 0.033 0.000 1.089 36 I CA 0.150 61.455 61.300 0.007 0.000 1.354 36 I CB 0.615 38.608 38.000 -0.011 0.000 1.413 36 I HN 0.753 nan 8.210 nan 0.000 0.513 37 E N 4.713 124.935 120.200 0.037 0.000 2.086 37 E HA -0.041 4.311 4.350 0.002 0.000 0.190 37 E C 0.299 176.933 176.600 0.057 0.000 0.975 37 E CA 0.800 57.219 56.400 0.032 0.000 0.813 37 E CB 0.521 30.228 29.700 0.013 0.000 0.768 37 E HN 0.766 nan 8.360 nan 0.000 0.457 38 S N -1.594 114.164 115.700 0.096 0.000 2.643 38 S HA 0.556 5.027 4.470 0.002 0.000 0.266 38 S C -0.976 173.760 174.600 0.226 0.000 1.130 38 S CA -0.744 57.522 58.200 0.109 0.000 0.817 38 S CB 1.162 64.351 63.200 -0.019 0.000 1.107 38 S HN 0.172 nan 8.310 nan 0.000 0.471 39 F N -0.825 119.100 119.950 -0.041 0.000 2.719 39 F HA 0.876 5.404 4.527 0.002 0.000 0.309 39 F C -1.406 174.360 175.800 -0.056 0.000 1.138 39 F CA -0.651 57.322 58.000 -0.046 0.000 0.943 39 F CB 0.481 39.460 39.000 -0.035 0.000 1.304 39 F HN 0.870 nan 8.300 nan 0.000 0.445 40 D N -0.425 119.981 120.400 0.010 0.000 2.904 40 D HA 0.227 4.868 4.640 0.002 0.000 0.290 40 D C 0.589 176.861 176.300 -0.047 0.000 1.180 40 D CA -0.318 53.617 54.000 -0.109 0.000 1.065 40 D CB 0.494 41.242 40.800 -0.087 0.000 1.386 40 D HN 0.718 nan 8.370 nan 0.000 0.599 41 Q N -1.375 118.294 119.800 -0.219 0.000 2.152 41 Q HA -0.119 4.222 4.340 0.002 0.000 0.206 41 Q C 0.862 176.527 176.000 -0.557 0.000 0.985 41 Q CA 1.802 57.307 55.803 -0.497 0.000 0.863 41 Q CB -0.130 28.105 28.738 -0.838 0.000 0.904 41 Q HN 0.517 nan 8.270 nan 0.000 0.422 42 F N -1.402 118.602 119.950 0.090 0.000 2.727 42 F HA 0.186 4.714 4.527 0.002 0.000 0.302 42 F C 0.495 176.318 175.800 0.039 0.000 1.107 42 F CA -0.367 57.700 58.000 0.113 0.000 1.277 42 F CB 0.806 39.906 39.000 0.168 0.000 1.079 42 F HN -0.083 nan 8.300 nan 0.000 0.594 43 V N -1.556 118.425 119.914 0.112 0.000 3.141 43 V HA 0.687 4.808 4.120 0.002 0.000 0.312 43 V C -0.780 175.331 176.094 0.028 0.000 1.157 43 V CA -1.338 60.937 62.300 -0.041 0.000 1.041 43 V CB 2.887 34.568 31.823 -0.238 0.000 1.071 43 V HN -0.027 nan 8.190 nan 0.000 0.441 44 I N 1.888 122.450 120.570 -0.013 0.000 2.533 44 I HA 0.454 4.625 4.170 0.002 0.000 0.290 44 I C -0.966 175.149 176.117 -0.004 0.000 1.056 44 I CA -0.554 60.773 61.300 0.045 0.000 1.057 44 I CB 2.184 40.196 38.000 0.020 0.000 1.240 44 I HN 0.480 nan 8.210 nan 0.000 0.423 45 L N 6.375 127.612 121.223 0.023 0.000 2.257 45 L HA 0.425 4.766 4.340 0.002 0.000 0.290 45 L C -0.725 176.147 176.870 0.003 0.000 1.044 45 L CA -0.590 54.247 54.840 -0.004 0.000 0.810 45 L CB 1.377 43.435 42.059 -0.002 0.000 1.193 45 L HN 0.376 nan 8.230 nan 0.000 0.425 46 L N 4.903 126.119 121.223 -0.012 0.000 2.296 46 L HA 0.445 4.786 4.340 0.002 0.000 0.286 46 L C -0.274 176.587 176.870 -0.014 0.000 1.023 46 L CA -0.300 54.532 54.840 -0.014 0.000 0.812 46 L CB 1.349 43.395 42.059 -0.022 0.000 1.223 46 L HN 0.415 nan 8.230 nan 0.000 0.421 47 K N 4.292 124.684 120.400 -0.013 0.000 2.206 47 K HA 0.505 4.826 4.320 0.002 0.000 0.264 47 K C -0.729 175.862 176.600 -0.015 0.000 0.967 47 K CA -0.057 56.222 56.287 -0.012 0.000 0.844 47 K CB 1.248 33.743 32.500 -0.009 0.000 1.099 47 K HN 0.786 nan 8.250 nan 0.000 0.441 48 N N 0.950 119.641 118.700 -0.015 0.000 3.234 48 N HA 0.063 4.805 4.740 0.002 0.000 0.237 48 N C 0.198 175.701 175.510 -0.012 0.000 1.372 48 N CA 0.140 53.181 53.050 -0.015 0.000 1.273 48 N CB 0.715 39.190 38.487 -0.019 0.000 0.973 48 N HN 0.580 nan 8.380 nan 0.000 0.898 49 T N 0.343 114.891 114.554 -0.011 0.000 2.925 49 T HA 0.276 4.627 4.350 0.002 0.000 0.245 49 T C 0.487 175.183 174.700 -0.008 0.000 1.025 49 T CA 0.435 62.529 62.100 -0.009 0.000 1.149 49 T CB 0.535 69.398 68.868 -0.008 0.000 0.866 49 T HN 0.005 nan 8.240 nan 0.000 0.437 50 V N 1.401 121.311 119.914 -0.008 0.000 2.823 50 V HA 0.489 4.610 4.120 0.002 0.000 0.312 50 V C -0.377 175.712 176.094 -0.009 0.000 1.072 50 V CA -1.037 61.259 62.300 -0.007 0.000 0.937 50 V CB 2.197 34.017 31.823 -0.005 0.000 1.013 50 V HN 0.261 nan 8.190 nan 0.000 0.430 51 S N 3.131 118.825 115.700 -0.009 0.000 2.565 51 S HA 0.437 4.908 4.470 0.002 0.000 0.276 51 S C -0.344 174.249 174.600 -0.013 0.000 1.326 51 S CA -0.510 57.683 58.200 -0.011 0.000 1.045 51 S CB 0.647 63.840 63.200 -0.011 0.000 0.918 51 S HN 0.786 nan 8.310 nan 0.000 0.505 52 Q N 1.727 121.517 119.800 -0.017 0.000 2.394 52 Q HA 0.620 4.961 4.340 0.002 0.000 0.273 52 Q C -1.082 174.897 176.000 -0.035 0.000 1.089 52 Q CA -0.825 54.966 55.803 -0.019 0.000 0.812 52 Q CB 1.592 30.323 28.738 -0.012 0.000 1.353 52 Q HN 0.625 nan 8.270 nan 0.000 0.438 53 M N 3.179 122.747 119.600 -0.053 0.000 2.108 53 M HA 0.369 4.850 4.480 0.002 0.000 0.354 53 M C -1.617 174.600 176.300 -0.138 0.000 1.229 53 M CA -0.684 54.548 55.300 -0.113 0.000 1.081 53 M CB 1.075 33.582 32.600 -0.155 0.000 1.606 53 M HN 0.620 nan 8.290 nan 0.000 0.467 54 V N 6.133 125.962 119.914 -0.140 0.000 2.398 54 V HA 0.292 4.414 4.120 0.002 0.000 0.286 54 V C -0.914 175.070 176.094 -0.182 0.000 1.026 54 V CA -0.671 61.569 62.300 -0.100 0.000 0.868 54 V CB 1.077 32.876 31.823 -0.039 0.000 0.982 54 V HN 0.662 nan 8.190 nan 0.000 0.443 55 Y N 3.578 123.799 120.300 -0.132 0.000 2.402 55 Y HA 0.174 4.724 4.550 0.001 0.000 0.333 55 Y C 1.581 177.310 175.900 -0.285 0.000 1.076 55 Y CA -0.025 57.893 58.100 -0.304 0.000 1.299 55 Y CB 0.887 38.908 38.460 -0.730 0.000 1.197 55 Y HN 0.592 nan 8.280 nan 0.000 0.517 56 K N 1.570 121.967 120.400 -0.004 0.000 2.152 56 K HA -0.222 4.100 4.320 0.002 0.000 0.206 56 K C 1.816 178.471 176.600 0.092 0.000 1.048 56 K CA 1.636 57.958 56.287 0.058 0.000 0.933 56 K CB -0.206 32.367 32.500 0.121 0.000 0.721 56 K HN 0.848 nan 8.250 nan 0.000 0.447 57 H N -1.142 118.062 119.070 0.223 0.000 2.518 57 H HA 0.036 4.593 4.556 0.002 0.000 0.289 57 H C 1.435 176.830 175.328 0.113 0.000 1.051 57 H CA 0.952 57.090 56.048 0.151 0.000 1.280 57 H CB 0.028 29.864 29.762 0.124 0.000 1.380 57 H HN 0.155 nan 8.280 nan 0.000 0.566 58 A N 1.071 123.998 122.820 0.179 0.000 2.308 58 A HA 0.250 4.571 4.320 0.002 0.000 0.217 58 A C 0.424 178.079 177.584 0.117 0.000 1.216 58 A CA -0.291 51.858 52.037 0.187 0.000 0.864 58 A CB 0.097 19.195 19.000 0.164 0.000 0.902 58 A HN 0.130 nan 8.150 nan 0.000 0.499 59 I N 0.632 121.261 120.570 0.097 0.000 2.396 59 I HA 0.225 4.397 4.170 0.002 0.000 0.292 59 I C 1.544 177.715 176.117 0.089 0.000 0.999 59 I CA -0.071 61.281 61.300 0.086 0.000 1.310 59 I CB 1.586 39.626 38.000 0.067 0.000 1.404 59 I HN 0.235 nan 8.210 nan 0.000 0.496 60 S N 2.735 118.494 115.700 0.097 0.000 2.444 60 S HA 0.212 4.683 4.470 0.002 0.000 0.223 60 S C 0.708 175.346 174.600 0.063 0.000 1.054 60 S CA 0.566 58.811 58.200 0.075 0.000 0.947 60 S CB -0.014 63.230 63.200 0.074 0.000 0.850 60 S HN 0.728 nan 8.310 nan 0.000 0.527 61 T N -0.873 113.745 114.554 0.105 0.000 2.883 61 T HA 0.719 5.070 4.350 0.002 0.000 0.301 61 T C -1.383 173.412 174.700 0.159 0.000 1.158 61 T CA -0.778 61.379 62.100 0.095 0.000 1.007 61 T CB 1.892 70.787 68.868 0.045 0.000 1.186 61 T HN 0.122 nan 8.240 nan 0.000 0.499 62 V N 2.110 122.105 119.914 0.134 0.000 2.407 62 V HA 0.563 4.685 4.120 0.002 0.000 0.291 62 V C -0.575 175.634 176.094 0.191 0.000 1.018 62 V CA -0.700 61.696 62.300 0.160 0.000 0.842 62 V CB 1.515 33.434 31.823 0.161 0.000 0.996 62 V HN 0.896 nan 8.190 nan 0.000 0.426 63 V N 7.888 127.918 119.914 0.193 0.000 2.350 63 V HA 0.426 4.547 4.120 0.002 0.000 0.285 63 V C -2.102 174.065 176.094 0.121 0.000 1.014 63 V CA -1.747 60.657 62.300 0.174 0.000 0.831 63 V CB 1.929 33.882 31.823 0.217 0.000 1.000 63 V HN 0.690 nan 8.190 nan 0.000 0.433 64 P HA 0.155 nan 4.420 nan 0.000 0.275 64 P C 0.810 178.133 177.300 0.038 0.000 1.228 64 P CA -0.194 62.927 63.100 0.034 0.000 0.786 64 P CB 1.389 33.089 31.700 -0.001 0.000 0.927 65 S N 2.374 118.084 115.700 0.017 0.000 2.447 65 S HA -0.096 4.376 4.470 0.002 0.000 0.233 65 S C 0.898 175.508 174.600 0.015 0.000 1.006 65 S CA 0.223 58.435 58.200 0.019 0.000 0.957 65 S CB -0.452 62.752 63.200 0.007 0.000 0.773 65 S HN 0.697 nan 8.310 nan 0.000 0.507 66 R N 0.583 121.087 120.500 0.008 0.000 2.740 66 R HA 0.613 4.954 4.340 0.002 0.000 0.273 66 R C -3.435 172.870 176.300 0.008 0.000 0.998 66 R CA -2.124 53.980 56.100 0.007 0.000 0.900 66 R CB 0.481 30.781 30.300 -0.001 0.000 1.223 66 R HN -0.052 nan 8.270 nan 0.000 0.466 67 P HA 0.054 nan 4.420 nan 0.000 0.269 67 P C -0.391 176.913 177.300 0.007 0.000 1.209 67 P CA -0.313 62.800 63.100 0.022 0.000 0.776 67 P CB 1.143 32.857 31.700 0.023 0.000 0.876 68 V N 0.060 119.981 119.914 0.012 0.000 2.962 68 V HA 0.691 4.813 4.120 0.002 0.000 0.313 68 V C -0.079 176.026 176.094 0.018 0.000 1.099 68 V CA -1.162 61.131 62.300 -0.012 0.000 0.971 68 V CB 2.259 34.035 31.823 -0.078 0.000 1.028 68 V HN 0.624 nan 8.190 nan 0.000 0.430 69 R N 0.000 120.505 120.500 0.008 0.000 0.000 69 R HA 0.000 4.341 4.340 0.002 0.000 0.000 69 R CA 0.000 56.115 56.100 0.025 0.000 0.000 69 R CB 0.000 30.310 30.300 0.016 0.000 0.000 69 R HN 0.000 nan 8.270 nan 0.000 0.000