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_B DATA FIRST_RESID 6 DATA SEQUENCE SLQDPFLNAL RRERVPVSIY LVNGIKLQGQ IESFDQFVIL LKNTVSQMVY DATA SEQUENCE KHAISTVVPS RPVS 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 0.000 174.606 174.600 0.010 0.000 1.055 6 S CA 0.000 58.203 58.200 0.005 0.000 1.107 6 S CB 0.000 63.210 63.200 0.016 0.000 0.593 7 L N 1.877 123.097 121.223 -0.006 0.000 2.298 7 L HA 0.102 4.438 4.340 -0.005 0.000 0.209 7 L C 2.588 179.465 176.870 0.012 0.000 1.084 7 L CA 0.499 55.338 54.840 -0.001 0.000 0.816 7 L CB -0.218 41.817 42.059 -0.041 0.000 0.967 7 L HN 0.552 nan 8.230 nan 0.000 0.460 8 Q N 0.589 120.374 119.800 -0.025 0.000 2.029 8 Q HA -0.276 4.061 4.340 -0.005 0.000 0.209 8 Q C 1.703 177.688 176.000 -0.024 0.000 0.999 8 Q CA 2.228 58.006 55.803 -0.042 0.000 0.857 8 Q CB -0.166 28.533 28.738 -0.065 0.000 0.926 8 Q HN 0.427 nan 8.270 nan 0.000 0.415 9 D N -0.380 120.039 120.400 0.032 0.000 2.103 9 D HA -0.136 4.501 4.640 -0.005 0.000 0.190 9 D C -0.869 175.495 176.300 0.108 0.000 0.997 9 D CA 1.420 55.491 54.000 0.119 0.000 0.833 9 D CB -1.301 39.604 40.800 0.174 0.000 0.961 9 D HN 0.244 nan 8.370 nan 0.000 0.447 10 P HA -0.069 nan 4.420 nan 0.000 0.218 10 P C 1.317 178.660 177.300 0.073 0.000 1.149 10 P CA 0.664 63.813 63.100 0.082 0.000 0.817 10 P CB -0.067 31.677 31.700 0.073 0.000 0.785 11 F N 0.086 119.996 119.950 -0.067 0.000 2.128 11 F HA -0.083 4.443 4.527 -0.001 0.000 0.295 11 F C 1.929 177.650 175.800 -0.131 0.000 1.100 11 F CA 1.382 59.331 58.000 -0.085 0.000 1.260 11 F CB -0.674 38.272 39.000 -0.090 0.000 1.009 11 F HN -0.281 nan 8.300 nan 0.000 0.476 12 L N 0.059 121.230 121.223 -0.088 0.000 2.072 12 L HA -0.205 4.131 4.340 -0.005 0.000 0.205 12 L C 2.277 179.041 176.870 -0.175 0.000 1.079 12 L CA 0.958 55.593 54.840 -0.342 0.000 0.752 12 L CB -0.876 40.567 42.059 -1.027 0.000 0.906 12 L HN 0.168 nan 8.230 nan 0.000 0.436 13 N N 0.487 119.189 118.700 0.003 0.000 2.104 13 N HA -0.183 4.554 4.740 -0.005 0.000 0.190 13 N C 1.869 177.391 175.510 0.021 0.000 1.024 13 N CA 1.643 54.787 53.050 0.155 0.000 0.853 13 N CB -0.168 38.423 38.487 0.174 0.000 1.008 13 N HN 0.317 nan 8.380 nan 0.000 0.424 14 A N 0.989 123.770 122.820 -0.066 0.000 1.883 14 A HA -0.117 4.200 4.320 -0.005 0.000 0.217 14 A C 2.178 179.680 177.584 -0.137 0.000 1.186 14 A CA 1.087 53.059 52.037 -0.109 0.000 0.624 14 A CB -0.627 18.273 19.000 -0.168 0.000 0.822 14 A HN 0.143 nan 8.150 nan 0.000 0.444 15 L N -0.492 120.602 121.223 -0.216 0.000 2.046 15 L HA -0.080 4.257 4.340 -0.005 0.000 0.208 15 L C 2.548 179.370 176.870 -0.081 0.000 1.077 15 L CA 1.958 56.684 54.840 -0.190 0.000 0.747 15 L CB -0.971 40.931 42.059 -0.263 0.000 0.896 15 L HN 0.462 nan 8.230 nan 0.000 0.432 16 R N -0.340 120.144 120.500 -0.027 0.000 2.061 16 R HA -0.181 4.156 4.340 -0.005 0.000 0.230 16 R C 2.466 178.772 176.300 0.011 0.000 1.140 16 R CA 1.584 57.702 56.100 0.030 0.000 0.940 16 R CB -0.209 30.165 30.300 0.123 0.000 0.839 16 R HN 0.227 nan 8.270 nan 0.000 0.429 17 R N 0.462 120.967 120.500 0.010 0.000 2.113 17 R HA -0.155 4.181 4.340 -0.005 0.000 0.244 17 R C 1.317 177.609 176.300 -0.014 0.000 1.142 17 R CA 2.020 58.120 56.100 -0.000 0.000 0.953 17 R CB -0.093 30.206 30.300 -0.001 0.000 0.860 17 R HN 0.216 nan 8.270 nan 0.000 0.438 18 E N 0.517 120.699 120.200 -0.030 0.000 2.489 18 E HA -0.017 4.330 4.350 -0.005 0.000 0.193 18 E C 0.041 176.623 176.600 -0.030 0.000 1.057 18 E CA 0.143 56.523 56.400 -0.033 0.000 0.866 18 E CB 0.114 29.785 29.700 -0.048 0.000 0.916 18 E HN 0.311 nan 8.360 nan 0.000 0.500 19 R N 0.092 120.576 120.500 -0.026 0.000 3.416 19 R HA -0.144 4.193 4.340 -0.005 0.000 0.263 19 R C 0.224 176.507 176.300 -0.028 0.000 1.053 19 R CA 0.610 56.697 56.100 -0.021 0.000 0.705 19 R CB -2.469 27.822 30.300 -0.014 0.000 1.124 19 R HN 0.077 nan 8.270 nan 0.000 0.444 20 V N -1.595 118.294 119.914 -0.042 0.000 2.508 20 V HA 0.397 4.514 4.120 -0.005 0.000 0.281 20 V C -1.757 174.316 176.094 -0.036 0.000 1.041 20 V CA -1.828 60.445 62.300 -0.045 0.000 1.016 20 V CB 0.995 32.776 31.823 -0.070 0.000 0.984 20 V HN -0.091 nan 8.190 nan 0.000 0.478 21 P HA 0.360 nan 4.420 nan 0.000 0.271 21 P C -0.263 177.029 177.300 -0.014 0.000 1.216 21 P CA 0.130 63.220 63.100 -0.017 0.000 0.771 21 P CB 1.126 32.819 31.700 -0.012 0.000 0.864 22 V N 0.296 120.204 119.914 -0.011 0.000 3.155 22 V HA 0.780 4.897 4.120 -0.005 0.000 0.313 22 V C -0.633 175.461 176.094 -0.001 0.000 1.162 22 V CA -0.813 61.491 62.300 0.006 0.000 1.048 22 V CB 2.324 34.155 31.823 0.012 0.000 1.092 22 V HN 0.299 nan 8.190 nan 0.000 0.447 23 S N 1.651 117.364 115.700 0.021 0.000 2.519 23 S HA 0.728 5.194 4.470 -0.005 0.000 0.309 23 S C -0.615 173.978 174.600 -0.012 0.000 1.100 23 S CA -0.349 57.821 58.200 -0.050 0.000 1.059 23 S CB 0.996 64.173 63.200 -0.038 0.000 1.008 23 S HN 0.667 nan 8.310 nan 0.000 0.478 24 I N 3.595 124.108 120.570 -0.095 0.000 2.354 24 I HA 0.325 4.491 4.170 -0.005 0.000 0.286 24 I C -1.177 174.879 176.117 -0.102 0.000 1.007 24 I CA -0.607 60.686 61.300 -0.011 0.000 1.167 24 I CB 0.887 38.884 38.000 -0.004 0.000 1.320 24 I HN 0.588 nan 8.210 nan 0.000 0.458 25 Y N 6.248 126.560 120.300 0.020 0.000 2.313 25 Y HA 0.405 4.950 4.550 -0.009 0.000 0.332 25 Y C 0.446 176.360 175.900 0.022 0.000 1.071 25 Y CA -0.335 57.776 58.100 0.019 0.000 1.169 25 Y CB 1.011 39.480 38.460 0.015 0.000 1.192 25 Y HN 0.374 nan 8.280 nan 0.000 0.487 26 L N 2.701 124.000 121.223 0.127 0.000 2.488 26 L HA 0.197 4.534 4.340 -0.005 0.000 0.249 26 L C 1.385 178.325 176.870 0.116 0.000 1.151 26 L CA -0.648 54.253 54.840 0.102 0.000 0.806 26 L CB 0.488 42.589 42.059 0.070 0.000 1.261 26 L HN 0.578 nan 8.230 nan 0.000 0.484 27 V N -1.966 118.007 119.914 0.099 0.000 3.141 27 V HA -0.110 4.007 4.120 -0.005 0.000 0.265 27 V C 1.326 177.464 176.094 0.073 0.000 1.126 27 V CA 1.308 63.659 62.300 0.084 0.000 1.141 27 V CB -1.284 30.588 31.823 0.082 0.000 0.743 27 V HN 0.977 nan 8.190 nan 0.000 0.492 28 N N 0.784 119.529 118.700 0.074 0.000 2.336 28 N HA 0.307 5.044 4.740 -0.005 0.000 0.189 28 N C 1.431 176.983 175.510 0.071 0.000 1.113 28 N CA 0.756 53.842 53.050 0.061 0.000 0.858 28 N CB 0.570 39.088 38.487 0.052 0.000 0.970 28 N HN 0.689 nan 8.380 nan 0.000 0.471 29 G N -0.348 108.513 108.800 0.101 0.000 2.234 29 G HA2 -0.236 3.721 3.960 -0.005 0.000 0.235 29 G HA3 -0.236 3.721 3.960 -0.005 0.000 0.235 29 G C -0.203 174.797 174.900 0.166 0.000 0.997 29 G CA 0.105 45.290 45.100 0.141 0.000 0.623 29 G HN 0.247 nan 8.290 nan 0.000 0.514 30 I N 1.853 122.476 120.570 0.089 0.000 2.648 30 I HA 0.266 4.433 4.170 -0.005 0.000 0.284 30 I C 0.833 176.915 176.117 -0.058 0.000 1.153 30 I CA -0.401 60.915 61.300 0.027 0.000 1.426 30 I CB 1.115 39.122 38.000 0.012 0.000 1.381 30 I HN 0.281 nan 8.210 nan 0.000 0.571 31 K N 7.173 127.462 120.400 -0.186 0.000 2.183 31 K HA 0.563 4.880 4.320 -0.005 0.000 0.274 31 K C -1.270 175.177 176.600 -0.255 0.000 1.009 31 K CA -0.522 55.497 56.287 -0.447 0.000 0.888 31 K CB 0.914 33.034 32.500 -0.634 0.000 1.078 31 K HN 0.515 nan 8.250 nan 0.000 0.459 32 L N 3.376 124.460 121.223 -0.232 0.000 2.330 32 L HA 0.447 4.783 4.340 -0.005 0.000 0.271 32 L C -0.423 176.367 176.870 -0.133 0.000 1.013 32 L CA -0.953 53.809 54.840 -0.130 0.000 0.816 32 L CB 2.109 44.121 42.059 -0.078 0.000 1.287 32 L HN 0.710 nan 8.230 nan 0.000 0.435 33 Q N 0.370 120.119 119.800 -0.085 0.000 2.421 33 Q HA 0.815 5.151 4.340 -0.005 0.000 0.280 33 Q C -0.456 175.521 176.000 -0.039 0.000 1.085 33 Q CA -0.721 55.044 55.803 -0.065 0.000 0.807 33 Q CB 3.109 31.810 28.738 -0.062 0.000 1.405 33 Q HN 0.834 nan 8.270 nan 0.000 0.419 34 G N 0.589 109.372 108.800 -0.028 0.000 2.398 34 G HA2 0.093 4.049 3.960 -0.005 0.000 0.251 34 G HA3 0.093 4.049 3.960 -0.005 0.000 0.251 34 G C -1.831 173.060 174.900 -0.015 0.000 1.277 34 G CA -0.795 44.294 45.100 -0.019 0.000 0.927 34 G HN 0.398 nan 8.290 nan 0.000 0.477 35 Q N -0.470 119.324 119.800 -0.010 0.000 2.365 35 Q HA 0.610 4.947 4.340 -0.005 0.000 0.269 35 Q C -0.478 175.524 176.000 0.003 0.000 1.061 35 Q CA -0.842 54.956 55.803 -0.007 0.000 0.816 35 Q CB 2.852 31.585 28.738 -0.007 0.000 1.325 35 Q HN 0.489 nan 8.270 nan 0.000 0.446 36 I N 2.172 122.747 120.570 0.009 0.000 2.494 36 I HA -0.066 4.100 4.170 -0.005 0.000 0.289 36 I C 1.400 177.552 176.117 0.058 0.000 1.106 36 I CA 0.436 61.760 61.300 0.040 0.000 1.369 36 I CB 0.401 38.427 38.000 0.044 0.000 1.410 36 I HN 0.831 nan 8.210 nan 0.000 0.523 37 E N 4.896 125.130 120.200 0.055 0.000 2.075 37 E HA -0.044 4.303 4.350 -0.005 0.000 0.190 37 E C 0.327 176.958 176.600 0.052 0.000 0.969 37 E CA 0.709 57.133 56.400 0.039 0.000 0.815 37 E CB 0.492 30.202 29.700 0.017 0.000 0.776 37 E HN 0.773 nan 8.360 nan 0.000 0.457 38 S N -1.505 114.245 115.700 0.084 0.000 2.636 38 S HA 0.540 5.007 4.470 -0.005 0.000 0.266 38 S C -1.032 173.661 174.600 0.155 0.000 1.147 38 S CA -0.768 57.455 58.200 0.039 0.000 0.815 38 S CB 1.308 64.470 63.200 -0.063 0.000 1.119 38 S HN 0.304 nan 8.310 nan 0.000 0.470 39 F N -0.979 118.960 119.950 -0.018 0.000 2.744 39 F HA 0.826 5.349 4.527 -0.006 0.000 0.311 39 F C -1.507 174.282 175.800 -0.018 0.000 1.144 39 F CA -0.731 57.257 58.000 -0.019 0.000 0.938 39 F CB 0.331 39.324 39.000 -0.012 0.000 1.292 39 F HN 0.827 nan 8.300 nan 0.000 0.444 40 D N -0.137 120.332 120.400 0.115 0.000 2.898 40 D HA 0.220 4.857 4.640 -0.005 0.000 0.266 40 D C 0.558 176.911 176.300 0.088 0.000 1.173 40 D CA -0.137 53.876 54.000 0.020 0.000 1.078 40 D CB 0.357 41.160 40.800 0.006 0.000 1.326 40 D HN 0.743 nan 8.370 nan 0.000 0.622 41 Q N -1.456 118.288 119.800 -0.092 0.000 2.291 41 Q HA 0.002 4.339 4.340 -0.005 0.000 0.205 41 Q C 0.407 176.084 176.000 -0.538 0.000 0.970 41 Q CA 1.428 57.008 55.803 -0.371 0.000 0.876 41 Q CB -0.095 28.251 28.738 -0.653 0.000 0.935 41 Q HN 0.471 nan 8.270 nan 0.000 0.455 42 F N -0.993 119.016 119.950 0.098 0.000 2.740 42 F HA 0.223 4.742 4.527 -0.014 0.000 0.304 42 F C 0.334 176.165 175.800 0.051 0.000 1.098 42 F CA -0.291 57.773 58.000 0.107 0.000 1.258 42 F CB 1.106 40.195 39.000 0.147 0.000 1.061 42 F HN -0.019 nan 8.300 nan 0.000 0.598 43 V N -1.503 118.499 119.914 0.147 0.000 3.159 43 V HA 0.673 4.790 4.120 -0.005 0.000 0.308 43 V C -0.944 175.181 176.094 0.053 0.000 1.190 43 V CA -1.337 60.957 62.300 -0.010 0.000 1.037 43 V CB 2.823 34.525 31.823 -0.202 0.000 1.060 43 V HN -0.021 nan 8.190 nan 0.000 0.437 44 I N 2.298 122.873 120.570 0.009 0.000 2.498 44 I HA 0.458 4.625 4.170 -0.005 0.000 0.290 44 I C -0.764 175.361 176.117 0.014 0.000 1.032 44 I CA -0.612 60.732 61.300 0.072 0.000 1.073 44 I CB 2.101 40.133 38.000 0.053 0.000 1.251 44 I HN 0.478 nan 8.210 nan 0.000 0.426 45 L N 6.469 127.714 121.223 0.038 0.000 2.257 45 L HA 0.397 4.734 4.340 -0.005 0.000 0.290 45 L C -0.641 176.238 176.870 0.016 0.000 1.044 45 L CA -0.601 54.242 54.840 0.004 0.000 0.810 45 L CB 1.233 43.292 42.059 0.000 0.000 1.193 45 L HN 0.383 nan 8.230 nan 0.000 0.425 46 L N 4.818 126.040 121.223 -0.002 0.000 2.295 46 L HA 0.442 4.779 4.340 -0.005 0.000 0.285 46 L C -0.256 176.610 176.870 -0.007 0.000 1.035 46 L CA -0.172 54.667 54.840 -0.002 0.000 0.806 46 L CB 1.317 43.370 42.059 -0.011 0.000 1.214 46 L HN 0.383 nan 8.230 nan 0.000 0.426 47 K N 3.956 124.353 120.400 -0.005 0.000 2.207 47 K HA 0.595 4.912 4.320 -0.005 0.000 0.255 47 K C -0.703 175.891 176.600 -0.010 0.000 0.941 47 K CA -0.257 56.026 56.287 -0.007 0.000 0.825 47 K CB 1.307 33.805 32.500 -0.004 0.000 1.119 47 K HN 0.838 nan 8.250 nan 0.000 0.430 48 N N -0.221 118.473 118.700 -0.010 0.000 3.313 48 N HA 0.079 4.816 4.740 -0.005 0.000 0.257 48 N C 0.194 175.699 175.510 -0.009 0.000 1.427 48 N CA -0.095 52.949 53.050 -0.011 0.000 0.967 48 N CB 0.399 38.878 38.487 -0.014 0.000 3.255 48 N HN 0.435 nan 8.380 nan 0.000 0.507 49 T N 0.552 115.100 114.554 -0.009 0.000 2.652 49 T HA -0.031 4.315 4.350 -0.005 0.000 0.267 49 T C 0.707 175.403 174.700 -0.007 0.000 1.039 49 T CA 1.803 63.899 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 -1.758 118.152 119.914 -0.007 0.000 3.113 50 V HA 0.709 4.826 4.120 -0.005 0.000 0.316 50 V C -0.438 175.650 176.094 -0.009 0.000 1.125 50 V CA -1.248 61.048 62.300 -0.007 0.000 1.026 50 V CB 2.105 33.925 31.823 -0.006 0.000 1.080 50 V HN 0.007 nan 8.190 nan 0.000 0.444 51 S N 2.357 118.052 115.700 -0.009 0.000 2.465 51 S HA 0.447 4.914 4.470 -0.005 0.000 0.279 51 S C -0.225 174.366 174.600 -0.015 0.000 1.201 51 S CA -0.538 57.655 58.200 -0.012 0.000 1.053 51 S CB 0.279 63.472 63.200 -0.012 0.000 0.953 51 S HN 0.912 nan 8.310 nan 0.000 0.488 52 Q N 2.560 122.349 119.800 -0.019 0.000 2.309 52 Q HA 0.643 4.980 4.340 -0.005 0.000 0.264 52 Q C -0.836 175.139 176.000 -0.042 0.000 1.008 52 Q CA -0.828 54.961 55.803 -0.024 0.000 0.853 52 Q CB 1.508 30.236 28.738 -0.017 0.000 1.314 52 Q HN 0.605 nan 8.270 nan 0.000 0.448 53 M N 3.389 122.949 119.600 -0.067 0.000 2.080 53 M HA 0.352 4.829 4.480 -0.005 0.000 0.350 53 M C -1.666 174.527 176.300 -0.178 0.000 1.173 53 M CA -0.746 54.473 55.300 -0.135 0.000 1.052 53 M CB 1.064 33.554 32.600 -0.183 0.000 1.577 53 M HN 0.617 nan 8.290 nan 0.000 0.455 54 V N 6.148 125.964 119.914 -0.164 0.000 2.370 54 V HA 0.278 4.395 4.120 -0.005 0.000 0.283 54 V C -0.852 175.119 176.094 -0.205 0.000 1.023 54 V CA -0.638 61.588 62.300 -0.124 0.000 0.857 54 V CB 0.870 32.665 31.823 -0.045 0.000 0.985 54 V HN 0.641 nan 8.190 nan 0.000 0.443 55 Y N 3.671 123.893 120.300 -0.130 0.000 2.402 55 Y HA 0.172 4.721 4.550 -0.001 0.000 0.333 55 Y C 1.562 177.308 175.900 -0.257 0.000 1.076 55 Y CA -0.069 57.863 58.100 -0.281 0.000 1.299 55 Y CB 0.812 38.848 38.460 -0.707 0.000 1.197 55 Y HN 0.583 nan 8.280 nan 0.000 0.517 56 K N 1.494 121.904 120.400 0.016 0.000 2.152 56 K HA -0.215 4.102 4.320 -0.005 0.000 0.206 56 K C 1.822 178.473 176.600 0.085 0.000 1.048 56 K CA 1.563 57.880 56.287 0.049 0.000 0.933 56 K CB -0.191 32.356 32.500 0.078 0.000 0.721 56 K HN 0.852 nan 8.250 nan 0.000 0.447 57 H N -1.298 117.894 119.070 0.203 0.000 2.518 57 H HA 0.058 4.616 4.556 0.005 0.000 0.289 57 H C 1.307 176.697 175.328 0.104 0.000 1.051 57 H CA 0.898 57.027 56.048 0.136 0.000 1.280 57 H CB 0.096 29.927 29.762 0.117 0.000 1.380 57 H HN 0.135 nan 8.280 nan 0.000 0.566 58 A N 1.303 124.228 122.820 0.176 0.000 2.348 58 A HA 0.303 4.619 4.320 -0.005 0.000 0.224 58 A C 0.804 178.460 177.584 0.119 0.000 1.227 58 A CA -0.463 51.699 52.037 0.208 0.000 0.885 58 A CB 0.051 19.161 19.000 0.183 0.000 0.933 58 A HN 0.248 nan 8.150 nan 0.000 0.506 59 I N 0.903 121.529 120.570 0.093 0.000 2.353 59 I HA 0.137 4.304 4.170 -0.005 0.000 0.293 59 I C 1.545 177.708 176.117 0.076 0.000 0.992 59 I CA -0.051 61.296 61.300 0.078 0.000 1.268 59 I CB 1.977 40.009 38.000 0.054 0.000 1.387 59 I HN 0.327 nan 8.210 nan 0.000 0.478 60 S N 2.726 118.479 115.700 0.088 0.000 2.460 60 S HA 0.109 4.576 4.470 -0.005 0.000 0.226 60 S C 0.733 175.357 174.600 0.041 0.000 1.057 60 S CA 0.091 58.328 58.200 0.062 0.000 0.948 60 S CB 0.560 63.799 63.200 0.066 0.000 0.822 60 S HN 0.673 nan 8.310 nan 0.000 0.512 61 T N 0.577 115.183 114.554 0.087 0.000 2.889 61 T HA 0.576 4.923 4.350 -0.005 0.000 0.315 61 T C -2.151 172.632 174.700 0.138 0.000 1.291 61 T CA -0.525 61.612 62.100 0.062 0.000 1.028 61 T CB 1.923 70.797 68.868 0.010 0.000 1.235 61 T HN 0.089 nan 8.240 nan 0.000 0.491 62 V N 4.283 124.257 119.914 0.100 0.000 2.378 62 V HA 0.558 4.675 4.120 -0.005 0.000 0.288 62 V C -0.362 175.872 176.094 0.234 0.000 1.016 62 V CA -0.600 61.805 62.300 0.176 0.000 0.840 62 V CB 1.495 33.447 31.823 0.215 0.000 0.994 62 V HN 0.750 nan 8.190 nan 0.000 0.431 63 V N 8.056 128.107 119.914 0.229 0.000 2.334 63 V HA 0.416 4.532 4.120 -0.005 0.000 0.281 63 V C -2.090 174.093 176.094 0.148 0.000 1.016 63 V CA -1.782 60.643 62.300 0.208 0.000 0.832 63 V CB 1.780 33.742 31.823 0.231 0.000 0.999 63 V HN 0.684 nan 8.190 nan 0.000 0.439 64 P HA 0.156 nan 4.420 nan 0.000 0.274 64 P C 0.792 178.118 177.300 0.043 0.000 1.231 64 P CA -0.214 62.909 63.100 0.038 0.000 0.790 64 P CB 1.187 32.872 31.700 -0.025 0.000 0.951 65 S N 1.680 117.392 115.700 0.021 0.000 2.481 65 S HA -0.052 4.415 4.470 -0.005 0.000 0.231 65 S C 0.827 175.436 174.600 0.015 0.000 0.996 65 S CA 0.103 58.317 58.200 0.022 0.000 0.942 65 S CB -0.454 62.752 63.200 0.010 0.000 0.768 65 S HN 0.691 nan 8.310 nan 0.000 0.520 66 R N -0.582 119.921 120.500 0.004 0.000 2.710 66 R HA 0.618 4.955 4.340 -0.005 0.000 0.270 66 R C -3.659 172.638 176.300 -0.006 0.000 1.021 66 R CA -2.032 54.069 56.100 0.001 0.000 0.889 66 R CB -0.389 29.908 30.300 -0.005 0.000 1.243 66 R HN -0.123 nan 8.270 nan 0.000 0.464 67 P HA 0.004 nan 4.420 nan 0.000 0.264 67 P C -1.039 176.247 177.300 -0.024 0.000 1.179 67 P CA -0.218 62.880 63.100 -0.004 0.000 0.763 67 P CB 0.564 32.265 31.700 0.001 0.000 0.806 68 V N 1.594 121.487 119.914 -0.036 0.000 2.525 68 V HA 0.788 4.905 4.120 -0.005 0.000 0.299 68 V C 0.322 176.387 176.094 -0.049 0.000 1.034 68 V CA 0.241 62.503 62.300 -0.064 0.000 0.863 68 V CB 0.774 32.517 31.823 -0.132 0.000 0.999 68 V HN 0.886 nan 8.190 nan 0.000 0.423 69 S N 0.000 115.678 115.700 -0.037 0.000 2.498 69 S HA 0.000 4.467 4.470 -0.005 0.000 0.327 69 S CA 0.000 nan 58.200 nan 0.000 1.107 69 S CB 0.000 nan 63.200 nan 0.000 0.593 69 S HN 0.000 nan 8.310 nan 0.000 0.517