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 1u1t_1_D DATA FIRST_RESID 6 DATA SEQUENCE SLQDPYLNTL RKERVPVSIY LVNGIKLQGQ IESFDQFVIL LKNTVSQMVY DATA SEQUENCE KHAISTVVPS RPVRLP 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 0.000 174.605 174.600 0.008 0.000 1.055 6 S CA 0.000 58.203 58.200 0.005 0.000 1.107 6 S CB 0.000 63.208 63.200 0.013 0.000 0.593 7 L N 3.975 125.195 121.223 -0.005 0.000 2.685 7 L HA 0.506 4.847 4.340 0.002 0.000 0.235 7 L C 2.071 178.942 176.870 0.002 0.000 1.070 7 L CA 1.294 56.130 54.840 -0.006 0.000 0.888 7 L CB -0.552 41.481 42.059 -0.043 0.000 1.203 7 L HN 0.883 nan 8.230 nan 0.000 0.499 8 Q N -0.128 119.658 119.800 -0.024 0.000 2.084 8 Q HA -0.201 4.140 4.340 0.002 0.000 0.202 8 Q C 1.251 177.230 176.000 -0.034 0.000 0.978 8 Q CA 2.177 57.957 55.803 -0.038 0.000 0.844 8 Q CB 0.034 28.732 28.738 -0.067 0.000 0.898 8 Q HN 0.540 nan 8.270 nan 0.000 0.426 9 D N 0.248 120.652 120.400 0.005 0.000 2.078 9 D HA -0.111 4.530 4.640 0.002 0.000 0.193 9 D C -0.729 175.637 176.300 0.110 0.000 0.990 9 D CA 1.378 55.425 54.000 0.078 0.000 0.827 9 D CB -1.552 39.343 40.800 0.158 0.000 0.975 9 D HN 0.345 nan 8.370 nan 0.000 0.451 10 P HA -0.142 nan 4.420 nan 0.000 0.216 10 P C 1.429 178.783 177.300 0.089 0.000 1.150 10 P CA 0.931 64.089 63.100 0.097 0.000 0.837 10 P CB -0.130 31.618 31.700 0.080 0.000 0.786 11 Y N 0.362 120.636 120.300 -0.044 0.000 2.114 11 Y HA -0.180 4.371 4.550 0.002 0.000 0.284 11 Y C 2.089 177.929 175.900 -0.100 0.000 1.143 11 Y CA 1.578 59.640 58.100 -0.065 0.000 1.135 11 Y CB -1.062 37.350 38.460 -0.079 0.000 0.980 11 Y HN -0.228 nan 8.280 nan 0.000 0.499 12 L N 0.036 121.173 121.223 -0.143 0.000 2.131 12 L HA -0.231 4.110 4.340 0.002 0.000 0.210 12 L C 2.153 178.941 176.870 -0.136 0.000 1.092 12 L CA 1.605 56.224 54.840 -0.369 0.000 0.759 12 L CB -0.620 40.841 42.059 -0.997 0.000 0.903 12 L HN 0.272 nan 8.230 nan 0.000 0.435 13 N N -0.644 118.099 118.700 0.071 0.000 2.244 13 N HA -0.144 4.597 4.740 0.002 0.000 0.183 13 N C 1.702 177.249 175.510 0.062 0.000 1.016 13 N CA 1.495 54.686 53.050 0.236 0.000 0.866 13 N CB 0.065 38.696 38.487 0.240 0.000 0.980 13 N HN 0.103 nan 8.380 nan 0.000 0.430 14 T N 0.445 114.979 114.554 -0.034 0.000 2.777 14 T HA -0.004 4.347 4.350 0.002 0.000 0.266 14 T C 1.826 176.460 174.700 -0.110 0.000 1.040 14 T CA 0.720 62.775 62.100 -0.075 0.000 1.141 14 T CB -0.181 68.618 68.868 -0.116 0.000 0.868 14 T HN 0.165 nan 8.240 nan 0.000 0.444 15 L N 0.475 121.585 121.223 -0.188 0.000 2.083 15 L HA -0.056 4.285 4.340 0.002 0.000 0.209 15 L C 2.820 179.649 176.870 -0.068 0.000 1.083 15 L CA 1.247 55.984 54.840 -0.171 0.000 0.752 15 L CB -0.442 41.468 42.059 -0.248 0.000 0.899 15 L HN 0.173 nan 8.230 nan 0.000 0.433 16 R N 0.323 120.817 120.500 -0.009 0.000 2.061 16 R HA -0.133 4.208 4.340 0.002 0.000 0.230 16 R C 2.413 178.721 176.300 0.014 0.000 1.140 16 R CA 1.090 57.215 56.100 0.040 0.000 0.940 16 R CB 0.025 30.406 30.300 0.136 0.000 0.839 16 R HN 0.101 nan 8.270 nan 0.000 0.429 17 K N 0.921 121.329 120.400 0.014 0.000 2.044 17 K HA -0.192 4.128 4.320 0.002 0.000 0.210 17 K C 1.798 178.392 176.600 -0.011 0.000 1.049 17 K CA 1.858 58.145 56.287 0.001 0.000 0.927 17 K CB -0.244 32.256 32.500 0.001 0.000 0.713 17 K HN 0.474 nan 8.250 nan 0.000 0.443 18 E N 0.445 120.631 120.200 -0.023 0.000 2.502 18 E HA 0.014 4.365 4.350 0.002 0.000 0.194 18 E C -0.320 176.265 176.600 -0.025 0.000 1.062 18 E CA -0.175 56.210 56.400 -0.026 0.000 0.867 18 E CB 0.004 29.682 29.700 -0.037 0.000 0.888 18 E HN 0.198 nan 8.360 nan 0.000 0.510 19 R N -0.082 120.404 120.500 -0.023 0.000 3.516 19 R HA -0.158 4.183 4.340 0.002 0.000 0.271 19 R C -0.519 175.766 176.300 -0.026 0.000 1.098 19 R CA 0.162 56.250 56.100 -0.020 0.000 0.732 19 R CB -2.448 27.843 30.300 -0.014 0.000 1.152 19 R HN -0.021 nan 8.270 nan 0.000 0.455 20 V N 1.299 121.190 119.914 -0.039 0.000 2.529 20 V HA 0.100 4.221 4.120 0.002 0.000 0.292 20 V C -1.467 174.606 176.094 -0.035 0.000 1.028 20 V CA -1.054 61.222 62.300 -0.041 0.000 1.074 20 V CB 0.631 32.415 31.823 -0.065 0.000 0.958 20 V HN 0.024 nan 8.190 nan 0.000 0.481 21 P HA 0.274 nan 4.420 nan 0.000 0.271 21 P C -0.566 176.723 177.300 -0.018 0.000 1.220 21 P CA 0.188 63.276 63.100 -0.020 0.000 0.768 21 P CB 0.819 32.511 31.700 -0.014 0.000 0.848 22 V N 0.293 120.195 119.914 -0.020 0.000 3.141 22 V HA 0.766 4.887 4.120 0.002 0.000 0.312 22 V C -0.600 175.480 176.094 -0.024 0.000 1.157 22 V CA -0.808 61.486 62.300 -0.011 0.000 1.041 22 V CB 2.343 34.159 31.823 -0.012 0.000 1.071 22 V HN 0.292 nan 8.190 nan 0.000 0.441 23 S N 1.838 117.530 115.700 -0.013 0.000 2.473 23 S HA 0.768 5.239 4.470 0.002 0.000 0.307 23 S C -0.597 173.954 174.600 -0.081 0.000 1.094 23 S CA -0.438 57.702 58.200 -0.100 0.000 1.070 23 S CB 1.085 64.218 63.200 -0.113 0.000 1.019 23 S HN 0.674 nan 8.310 nan 0.000 0.480 24 I N 3.519 123.992 120.570 -0.163 0.000 2.382 24 I HA 0.334 4.505 4.170 0.002 0.000 0.286 24 I C -1.318 174.711 176.117 -0.146 0.000 1.002 24 I CA -0.630 60.633 61.300 -0.061 0.000 1.135 24 I CB 1.026 39.007 38.000 -0.032 0.000 1.288 24 I HN 0.568 nan 8.210 nan 0.000 0.448 25 Y N 6.173 126.483 120.300 0.016 0.000 2.313 25 Y HA 0.448 4.999 4.550 0.002 0.000 0.332 25 Y C 0.318 176.231 175.900 0.021 0.000 1.071 25 Y CA -0.416 57.694 58.100 0.017 0.000 1.169 25 Y CB 1.027 39.496 38.460 0.015 0.000 1.192 25 Y HN 0.330 nan 8.280 nan 0.000 0.487 26 L N 3.251 124.559 121.223 0.142 0.000 2.439 26 L HA 0.209 4.550 4.340 0.002 0.000 0.259 26 L C 1.449 178.386 176.870 0.113 0.000 1.129 26 L CA -0.729 54.174 54.840 0.105 0.000 0.803 26 L CB 0.988 43.091 42.059 0.073 0.000 1.161 26 L HN 0.637 nan 8.230 nan 0.000 0.462 27 V N -1.174 118.797 119.914 0.096 0.000 2.867 27 V HA -0.197 3.923 4.120 0.002 0.000 0.260 27 V C 1.377 177.512 176.094 0.069 0.000 1.099 27 V CA 1.771 64.119 62.300 0.080 0.000 1.122 27 V CB -1.190 30.680 31.823 0.079 0.000 0.708 27 V HN 1.036 nan 8.190 nan 0.000 0.490 28 N N 0.621 119.364 118.700 0.071 0.000 2.268 28 N HA 0.332 5.073 4.740 0.002 0.000 0.204 28 N C 1.358 176.907 175.510 0.064 0.000 1.124 28 N CA 0.608 53.693 53.050 0.058 0.000 0.838 28 N CB 0.473 38.991 38.487 0.051 0.000 0.994 28 N HN 0.766 nan 8.380 nan 0.000 0.489 29 G N 0.026 108.879 108.800 0.088 0.000 2.241 29 G HA2 -0.273 3.688 3.960 0.002 0.000 0.244 29 G HA3 -0.273 3.688 3.960 0.002 0.000 0.244 29 G C -0.028 174.948 174.900 0.128 0.000 0.998 29 G CA 0.073 45.240 45.100 0.111 0.000 0.621 29 G HN 0.379 nan 8.290 nan 0.000 0.519 30 I N 1.536 122.156 120.570 0.082 0.000 2.648 30 I HA 0.206 4.377 4.170 0.002 0.000 0.284 30 I C 0.811 176.922 176.117 -0.011 0.000 1.153 30 I CA 0.319 61.642 61.300 0.039 0.000 1.426 30 I CB 0.996 39.009 38.000 0.023 0.000 1.381 30 I HN 0.079 nan 8.210 nan 0.000 0.571 31 K N 7.693 128.037 120.400 -0.094 0.000 2.265 31 K HA 0.545 4.866 4.320 0.002 0.000 0.267 31 K C -1.320 175.147 176.600 -0.222 0.000 0.994 31 K CA -0.563 55.537 56.287 -0.312 0.000 0.860 31 K CB 0.896 33.156 32.500 -0.401 0.000 1.099 31 K HN 0.539 nan 8.250 nan 0.000 0.448 32 L N 3.534 124.620 121.223 -0.229 0.000 2.331 32 L HA 0.447 4.788 4.340 0.002 0.000 0.275 32 L C -0.202 176.578 176.870 -0.150 0.000 1.022 32 L CA -0.890 53.867 54.840 -0.138 0.000 0.812 32 L CB 1.924 43.931 42.059 -0.087 0.000 1.257 32 L HN 0.617 nan 8.230 nan 0.000 0.435 33 Q N 0.707 120.448 119.800 -0.098 0.000 2.397 33 Q HA 0.772 5.113 4.340 0.002 0.000 0.275 33 Q C -0.300 175.670 176.000 -0.050 0.000 1.090 33 Q CA -0.538 55.217 55.803 -0.079 0.000 0.809 33 Q CB 3.085 31.780 28.738 -0.071 0.000 1.362 33 Q HN 0.871 nan 8.270 nan 0.000 0.431 34 G N 0.967 109.743 108.800 -0.040 0.000 2.513 34 G HA2 0.121 4.082 3.960 0.002 0.000 0.182 34 G HA3 0.121 4.082 3.960 0.002 0.000 0.182 34 G C -1.956 172.929 174.900 -0.024 0.000 1.190 34 G CA -0.457 44.626 45.100 -0.028 0.000 0.987 34 G HN 0.604 nan 8.290 nan 0.000 0.479 35 Q N -0.639 119.149 119.800 -0.019 0.000 2.416 35 Q HA 0.671 5.012 4.340 0.002 0.000 0.281 35 Q C -1.213 174.783 176.000 -0.007 0.000 1.067 35 Q CA -1.084 54.709 55.803 -0.017 0.000 0.809 35 Q CB 2.190 30.919 28.738 -0.015 0.000 1.418 35 Q HN 0.477 nan 8.270 nan 0.000 0.411 36 I N 2.457 123.025 120.570 -0.002 0.000 2.421 36 I HA 0.016 4.187 4.170 0.002 0.000 0.291 36 I C 1.090 177.235 176.117 0.046 0.000 1.089 36 I CA 0.544 61.861 61.300 0.028 0.000 1.354 36 I CB 0.515 38.535 38.000 0.034 0.000 1.413 36 I HN 1.001 nan 8.210 nan 0.000 0.513 37 E N 4.649 124.874 120.200 0.042 0.000 2.140 37 E HA -0.028 4.323 4.350 0.002 0.000 0.191 37 E C 0.193 176.814 176.600 0.036 0.000 0.973 37 E CA 0.536 56.952 56.400 0.027 0.000 0.829 37 E CB 0.565 30.269 29.700 0.007 0.000 0.781 37 E HN 0.806 nan 8.360 nan 0.000 0.466 38 S N -1.610 114.131 115.700 0.068 0.000 2.636 38 S HA 0.525 4.995 4.470 0.002 0.000 0.266 38 S C -1.029 173.658 174.600 0.145 0.000 1.147 38 S CA -0.839 57.376 58.200 0.024 0.000 0.815 38 S CB 1.184 64.341 63.200 -0.071 0.000 1.119 38 S HN 0.270 nan 8.310 nan 0.000 0.470 39 F N -1.016 118.913 119.950 -0.035 0.000 2.770 39 F HA 0.863 5.391 4.527 0.001 0.000 0.313 39 F C -1.570 174.206 175.800 -0.039 0.000 1.154 39 F CA -0.646 57.330 58.000 -0.040 0.000 0.923 39 F CB 0.422 39.401 39.000 -0.035 0.000 1.301 39 F HN 0.875 nan 8.300 nan 0.000 0.449 40 D N -0.562 119.937 120.400 0.166 0.000 2.867 40 D HA 0.209 4.850 4.640 0.002 0.000 0.308 40 D C 0.485 176.839 176.300 0.091 0.000 1.202 40 D CA -0.263 53.771 54.000 0.057 0.000 1.035 40 D CB 0.603 41.404 40.800 0.003 0.000 1.427 40 D HN 0.754 nan 8.370 nan 0.000 0.570 41 Q N -1.440 118.309 119.800 -0.085 0.000 2.234 41 Q HA -0.082 4.259 4.340 0.002 0.000 0.206 41 Q C 0.446 176.066 176.000 -0.633 0.000 0.980 41 Q CA 1.668 57.234 55.803 -0.395 0.000 0.869 41 Q CB -0.117 28.236 28.738 -0.641 0.000 0.912 41 Q HN 0.502 nan 8.270 nan 0.000 0.436 42 F N -1.435 118.573 119.950 0.095 0.000 2.789 42 F HA 0.213 4.740 4.527 0.001 0.000 0.320 42 F C 0.292 176.110 175.800 0.029 0.000 1.079 42 F CA -0.363 57.698 58.000 0.102 0.000 1.205 42 F CB 1.077 40.175 39.000 0.162 0.000 1.046 42 F HN -0.050 nan 8.300 nan 0.000 0.586 43 V N -1.574 118.401 119.914 0.102 0.000 3.160 43 V HA 0.682 4.803 4.120 0.002 0.000 0.310 43 V C -0.861 175.245 176.094 0.019 0.000 1.181 43 V CA -1.280 60.988 62.300 -0.053 0.000 1.047 43 V CB 2.914 34.585 31.823 -0.254 0.000 1.068 43 V HN -0.032 nan 8.190 nan 0.000 0.441 44 I N 2.035 122.593 120.570 -0.020 0.000 2.582 44 I HA 0.453 4.624 4.170 0.002 0.000 0.292 44 I C -1.297 174.820 176.117 0.001 0.000 1.066 44 I CA -0.765 60.562 61.300 0.045 0.000 1.053 44 I CB 2.083 40.094 38.000 0.017 0.000 1.241 44 I HN 0.590 nan 8.210 nan 0.000 0.421 45 L N 7.109 128.351 121.223 0.031 0.000 2.261 45 L HA 0.440 4.781 4.340 0.002 0.000 0.289 45 L C -0.955 175.919 176.870 0.007 0.000 1.059 45 L CA -0.211 54.630 54.840 0.000 0.000 0.816 45 L CB 0.981 43.040 42.059 -0.000 0.000 1.191 45 L HN 0.463 nan 8.230 nan 0.000 0.431 46 L N 5.839 127.056 121.223 -0.009 0.000 2.272 46 L HA 0.468 4.809 4.340 0.002 0.000 0.289 46 L C -0.333 176.529 176.870 -0.012 0.000 1.032 46 L CA -0.086 54.747 54.840 -0.010 0.000 0.810 46 L CB 0.827 42.875 42.059 -0.019 0.000 1.205 46 L HN 0.666 nan 8.230 nan 0.000 0.422 47 K N 4.382 124.776 120.400 -0.010 0.000 2.183 47 K HA 0.477 4.798 4.320 0.002 0.000 0.274 47 K C -0.700 175.892 176.600 -0.014 0.000 1.009 47 K CA -0.319 55.961 56.287 -0.011 0.000 0.888 47 K CB 0.966 33.461 32.500 -0.009 0.000 1.078 47 K HN 0.831 nan 8.250 nan 0.000 0.459 48 N N 0.634 119.325 118.700 -0.014 0.000 3.687 48 N HA 0.129 4.870 4.740 0.002 0.000 0.348 48 N C 0.284 175.786 175.510 -0.013 0.000 1.430 48 N CA 0.033 53.073 53.050 -0.016 0.000 0.697 48 N CB 0.377 38.852 38.487 -0.021 0.000 3.045 48 N HN 0.384 nan 8.380 nan 0.000 0.516 49 T N -0.184 114.362 114.554 -0.013 0.000 2.685 49 T HA -0.035 4.316 4.350 0.002 0.000 0.268 49 T C 0.623 175.318 174.700 -0.009 0.000 1.034 49 T CA 2.020 64.113 62.100 -0.011 0.000 1.149 49 T CB -0.478 68.384 68.868 -0.010 0.000 0.860 49 T HN 0.510 nan 8.240 nan 0.000 0.449 50 V N -2.196 117.712 119.914 -0.010 0.000 3.049 50 V HA 0.780 4.901 4.120 0.002 0.000 0.309 50 V C -0.358 175.730 176.094 -0.010 0.000 1.148 50 V CA -1.329 60.966 62.300 -0.008 0.000 0.990 50 V CB 2.108 33.927 31.823 -0.006 0.000 1.039 50 V HN 0.030 nan 8.190 nan 0.000 0.430 51 S N 2.090 117.784 115.700 -0.009 0.000 2.617 51 S HA 0.718 5.189 4.470 0.002 0.000 0.269 51 S C -0.437 174.156 174.600 -0.012 0.000 1.292 51 S CA 0.080 58.274 58.200 -0.011 0.000 1.010 51 S CB 0.702 63.895 63.200 -0.011 0.000 0.944 51 S HN 1.356 nan 8.310 nan 0.000 0.536 52 Q N 2.260 122.051 119.800 -0.016 0.000 2.527 52 Q HA 0.399 4.740 4.340 0.002 0.000 0.280 52 Q C -1.469 174.512 176.000 -0.033 0.000 0.977 52 Q CA -0.804 54.988 55.803 -0.018 0.000 0.837 52 Q CB 1.164 29.895 28.738 -0.012 0.000 1.454 52 Q HN 0.690 nan 8.270 nan 0.000 0.387 53 M N 2.744 122.314 119.600 -0.050 0.000 2.157 53 M HA 0.491 4.972 4.480 0.002 0.000 0.354 53 M C -1.664 174.560 176.300 -0.127 0.000 1.170 53 M CA -0.677 54.560 55.300 -0.104 0.000 1.060 53 M CB 1.332 33.843 32.600 -0.148 0.000 1.615 53 M HN 0.600 nan 8.290 nan 0.000 0.460 54 V N 5.904 125.737 119.914 -0.135 0.000 2.417 54 V HA 0.320 4.441 4.120 0.002 0.000 0.291 54 V C -0.974 175.010 176.094 -0.183 0.000 1.024 54 V CA -0.667 61.574 62.300 -0.099 0.000 0.861 54 V CB 1.236 33.034 31.823 -0.041 0.000 0.985 54 V HN 0.692 nan 8.190 nan 0.000 0.436 55 Y N 3.448 123.666 120.300 -0.138 0.000 2.402 55 Y HA 0.182 4.733 4.550 0.001 0.000 0.333 55 Y C 1.586 177.317 175.900 -0.281 0.000 1.076 55 Y CA -0.003 57.920 58.100 -0.295 0.000 1.299 55 Y CB 0.923 38.943 38.460 -0.733 0.000 1.197 55 Y HN 0.589 nan 8.280 nan 0.000 0.517 56 K N 1.546 121.941 120.400 -0.008 0.000 2.152 56 K HA -0.215 4.106 4.320 0.002 0.000 0.206 56 K C 1.841 178.488 176.600 0.078 0.000 1.048 56 K CA 1.619 57.929 56.287 0.039 0.000 0.933 56 K CB -0.216 32.330 32.500 0.078 0.000 0.721 56 K HN 0.855 nan 8.250 nan 0.000 0.447 57 H N -1.038 118.158 119.070 0.211 0.000 2.518 57 H HA 0.030 4.587 4.556 0.002 0.000 0.289 57 H C 1.346 176.738 175.328 0.107 0.000 1.051 57 H CA 0.948 57.081 56.048 0.142 0.000 1.280 57 H CB 0.041 29.873 29.762 0.116 0.000 1.380 57 H HN 0.140 nan 8.280 nan 0.000 0.566 58 A N 1.371 124.276 122.820 0.142 0.000 2.308 58 A HA 0.298 4.619 4.320 0.002 0.000 0.217 58 A C 0.905 178.555 177.584 0.109 0.000 1.216 58 A CA -0.443 51.703 52.037 0.183 0.000 0.864 58 A CB 0.056 19.149 19.000 0.157 0.000 0.902 58 A HN 0.250 nan 8.150 nan 0.000 0.499 59 I N 0.848 121.470 120.570 0.086 0.000 2.353 59 I HA 0.147 4.318 4.170 0.002 0.000 0.293 59 I C 1.522 177.688 176.117 0.081 0.000 0.992 59 I CA -0.077 61.269 61.300 0.076 0.000 1.268 59 I CB 1.977 40.008 38.000 0.053 0.000 1.387 59 I HN 0.331 nan 8.210 nan 0.000 0.478 60 S N 2.987 118.743 115.700 0.093 0.000 2.444 60 S HA 0.114 4.585 4.470 0.002 0.000 0.223 60 S C 0.745 175.382 174.600 0.061 0.000 1.054 60 S CA 0.445 58.689 58.200 0.073 0.000 0.947 60 S CB 0.228 63.473 63.200 0.074 0.000 0.850 60 S HN 0.749 nan 8.310 nan 0.000 0.527 61 T N -0.791 113.827 114.554 0.108 0.000 2.900 61 T HA 0.713 5.064 4.350 0.002 0.000 0.303 61 T C -1.374 173.427 174.700 0.169 0.000 1.142 61 T CA -0.782 61.377 62.100 0.098 0.000 1.007 61 T CB 1.882 70.775 68.868 0.041 0.000 1.156 61 T HN 0.138 nan 8.240 nan 0.000 0.490 62 V N 2.198 122.193 119.914 0.135 0.000 2.407 62 V HA 0.572 4.693 4.120 0.002 0.000 0.291 62 V C -0.545 175.661 176.094 0.187 0.000 1.018 62 V CA -0.722 61.674 62.300 0.160 0.000 0.842 62 V CB 1.523 33.442 31.823 0.160 0.000 0.996 62 V HN 0.889 nan 8.190 nan 0.000 0.426 63 V N 7.596 127.628 119.914 0.196 0.000 2.326 63 V HA 0.377 4.498 4.120 0.002 0.000 0.281 63 V C -2.327 173.840 176.094 0.121 0.000 1.015 63 V CA -1.888 60.518 62.300 0.177 0.000 0.823 63 V CB 1.621 33.586 31.823 0.237 0.000 1.009 63 V HN 0.691 nan 8.190 nan 0.000 0.436 64 P HA 0.121 nan 4.420 nan 0.000 0.272 64 P C 0.901 178.226 177.300 0.041 0.000 1.230 64 P CA -0.095 63.030 63.100 0.041 0.000 0.788 64 P CB 0.647 32.358 31.700 0.019 0.000 0.949 65 S N 1.215 116.927 115.700 0.019 0.000 2.527 65 S HA 0.006 4.477 4.470 0.002 0.000 0.222 65 S C 0.588 175.198 174.600 0.017 0.000 0.985 65 S CA 0.088 58.300 58.200 0.020 0.000 0.921 65 S CB -0.483 62.722 63.200 0.007 0.000 0.772 65 S HN 0.595 nan 8.310 nan 0.000 0.529 66 R N -0.740 119.768 120.500 0.013 0.000 2.692 66 R HA 0.604 4.945 4.340 0.002 0.000 0.269 66 R C -3.677 172.631 176.300 0.013 0.000 1.030 66 R CA -1.990 54.117 56.100 0.011 0.000 0.882 66 R CB -0.450 29.852 30.300 0.003 0.000 1.250 66 R HN -0.102 nan 8.270 nan 0.000 0.465 67 P HA 0.049 nan 4.420 nan 0.000 0.266 67 P C -0.736 176.570 177.300 0.010 0.000 1.195 67 P CA -0.357 62.757 63.100 0.023 0.000 0.768 67 P CB 0.794 32.506 31.700 0.020 0.000 0.838 68 V N 0.207 120.130 119.914 0.015 0.000 3.078 68 V HA 0.549 4.670 4.120 0.002 0.000 0.311 68 V C -0.160 175.942 176.094 0.013 0.000 1.138 68 V CA -1.441 60.852 62.300 -0.011 0.000 1.007 68 V CB 2.103 33.881 31.823 -0.075 0.000 1.045 68 V HN 0.305 nan 8.190 nan 0.000 0.432 69 R N 1.701 122.201 120.500 0.001 0.000 2.583 69 R HA 0.352 4.693 4.340 0.002 0.000 0.274 69 R C -0.765 175.566 176.300 0.053 0.000 0.998 69 R CA 0.075 56.187 56.100 0.020 0.000 1.081 69 R CB 0.131 30.436 30.300 0.009 0.000 0.940 69 R HN 0.632 nan 8.270 nan 0.000 0.413 70 L N 4.609 125.877 121.223 0.075 0.000 2.325 70 L HA 0.412 4.753 4.340 0.002 0.000 0.278 70 L C -1.553 175.372 176.870 0.091 0.000 1.023 70 L CA -2.210 52.704 54.840 0.123 0.000 0.811 70 L CB 1.123 43.241 42.059 0.098 0.000 1.249 70 L HN 0.435 nan 8.230 nan 0.000 0.431 71 P HA 0.000 nan 4.420 nan 0.000 0.216 71 P CA 0.000 63.144 63.100 0.073 0.000 0.800 71 P CB 0.000 31.752 31.700 0.086 0.000 0.726