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 3m4g_1_H DATA FIRST_RESID 3 DATA SEQUENCE KGHSLQDPYL NTLRKERVPV SIYLVNGIKL QGQIESFDQF VILLKNTVSQ DATA SEQUENCE MVYKAAISTV VPSRPVRLP 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 3 K HA 0.000 nan 4.320 nan 0.000 0.000 3 K C 0.000 176.627 176.600 0.044 0.000 0.000 3 K CA 0.000 56.304 56.287 0.029 0.000 0.000 3 K CB 0.000 32.519 32.500 0.031 0.000 0.000 4 G N 0.832 109.671 108.800 0.065 0.000 2.490 4 G HA2 -0.051 3.910 3.960 0.001 0.000 0.211 4 G HA3 -0.051 3.910 3.960 0.001 0.000 0.211 4 G C 0.512 175.531 174.900 0.199 0.000 1.159 4 G CA 0.316 45.481 45.100 0.109 0.000 0.819 4 G HN 0.669 nan 8.290 nan 0.000 0.539 5 H N 0.606 119.676 119.070 -0.000 0.000 2.529 5 H HA 0.078 4.634 4.556 0.001 0.000 0.277 5 H C 2.441 177.777 175.328 0.013 0.000 1.004 5 H CA 0.363 56.414 56.048 0.006 0.000 1.167 5 H CB 0.615 30.390 29.762 0.021 0.000 1.445 5 H HN 0.492 nan 8.280 nan 0.000 0.554 6 S N 0.538 116.304 115.700 0.110 0.000 2.440 6 S HA -0.151 4.319 4.470 0.001 0.000 0.240 6 S C 1.845 176.468 174.600 0.040 0.000 1.014 6 S CA 0.985 59.225 58.200 0.066 0.000 0.980 6 S CB -0.113 63.114 63.200 0.045 0.000 0.775 6 S HN 0.283 nan 8.310 nan 0.000 0.499 7 L N 0.445 121.674 121.223 0.010 0.000 2.445 7 L HA 0.353 4.693 4.340 0.001 0.000 0.207 7 L C 2.541 179.390 176.870 -0.036 0.000 1.053 7 L CA 1.131 55.961 54.840 -0.018 0.000 0.841 7 L CB -0.860 41.163 42.059 -0.060 0.000 1.074 7 L HN 0.354 nan 8.230 nan 0.000 0.479 8 Q N -0.224 119.516 119.800 -0.100 0.000 1.993 8 Q HA -0.231 4.109 4.340 0.001 0.000 0.202 8 Q C 1.537 177.462 176.000 -0.125 0.000 0.984 8 Q CA 2.440 58.140 55.803 -0.171 0.000 0.837 8 Q CB -0.037 28.490 28.738 -0.353 0.000 0.902 8 Q HN 0.510 nan 8.270 nan 0.000 0.423 9 D N 0.338 120.703 120.400 -0.058 0.000 2.084 9 D HA -0.122 4.518 4.640 0.001 0.000 0.194 9 D C -0.912 175.427 176.300 0.064 0.000 0.990 9 D CA 1.558 55.595 54.000 0.061 0.000 0.826 9 D CB -1.342 39.619 40.800 0.269 0.000 0.971 9 D HN 0.345 nan 8.370 nan 0.000 0.453 10 P HA -0.183 nan 4.420 nan 0.000 0.215 10 P C 1.242 178.573 177.300 0.052 0.000 1.157 10 P CA 1.075 64.219 63.100 0.073 0.000 0.874 10 P CB -0.095 31.649 31.700 0.073 0.000 0.790 11 Y N 0.291 120.541 120.300 -0.084 0.000 2.070 11 Y HA -0.214 4.336 4.550 0.001 0.000 0.280 11 Y C 2.240 178.047 175.900 -0.155 0.000 1.148 11 Y CA 1.630 59.667 58.100 -0.105 0.000 1.125 11 Y CB -1.112 37.278 38.460 -0.117 0.000 0.975 11 Y HN -0.238 nan 8.280 nan 0.000 0.492 12 L N -0.052 121.080 121.223 -0.152 0.000 1.989 12 L HA -0.298 4.043 4.340 0.001 0.000 0.211 12 L C 2.318 179.019 176.870 -0.281 0.000 1.071 12 L CA 1.911 56.501 54.840 -0.417 0.000 0.749 12 L CB -0.862 40.572 42.059 -1.042 0.000 0.890 12 L HN 0.282 nan 8.230 nan 0.000 0.431 13 N N -0.505 118.132 118.700 -0.105 0.000 2.205 13 N HA -0.165 4.575 4.740 0.001 0.000 0.186 13 N C 1.676 177.201 175.510 0.024 0.000 1.015 13 N CA 1.798 54.935 53.050 0.145 0.000 0.862 13 N CB -0.045 38.577 38.487 0.224 0.000 0.986 13 N HN 0.182 nan 8.380 nan 0.000 0.429 14 T N 0.396 114.915 114.554 -0.059 0.000 2.777 14 T HA 0.005 4.356 4.350 0.001 0.000 0.266 14 T C 1.862 176.485 174.700 -0.128 0.000 1.040 14 T CA 0.767 62.814 62.100 -0.089 0.000 1.141 14 T CB -0.177 68.619 68.868 -0.120 0.000 0.868 14 T HN 0.168 nan 8.240 nan 0.000 0.444 15 L N 0.586 121.684 121.223 -0.209 0.000 2.083 15 L HA -0.069 4.272 4.340 0.001 0.000 0.209 15 L C 2.832 179.648 176.870 -0.090 0.000 1.083 15 L CA 1.296 56.023 54.840 -0.190 0.000 0.752 15 L CB -0.490 41.415 42.059 -0.256 0.000 0.899 15 L HN 0.160 nan 8.230 nan 0.000 0.433 16 R N 0.771 121.244 120.500 -0.045 0.000 2.062 16 R HA -0.162 4.179 4.340 0.001 0.000 0.231 16 R C 2.339 178.644 176.300 0.008 0.000 1.136 16 R CA 1.454 57.563 56.100 0.016 0.000 0.948 16 R CB -0.050 30.312 30.300 0.103 0.000 0.845 16 R HN 0.228 nan 8.270 nan 0.000 0.430 17 K N 0.262 120.667 120.400 0.009 0.000 2.074 17 K HA -0.157 4.164 4.320 0.001 0.000 0.209 17 K C 1.845 178.438 176.600 -0.012 0.000 1.048 17 K CA 1.648 57.936 56.287 0.003 0.000 0.926 17 K CB -0.045 32.457 32.500 0.003 0.000 0.713 17 K HN 0.322 nan 8.250 nan 0.000 0.444 18 E N 0.400 120.583 120.200 -0.028 0.000 2.489 18 E HA 0.000 4.351 4.350 0.001 0.000 0.193 18 E C -0.311 176.271 176.600 -0.030 0.000 1.057 18 E CA -0.011 56.369 56.400 -0.032 0.000 0.866 18 E CB 0.235 29.906 29.700 -0.048 0.000 0.916 18 E HN 0.180 nan 8.360 nan 0.000 0.500 19 R N -0.186 120.297 120.500 -0.027 0.000 3.627 19 R HA -0.158 4.182 4.340 0.001 0.000 0.281 19 R C -0.294 175.988 176.300 -0.030 0.000 1.140 19 R CA 0.239 56.326 56.100 -0.023 0.000 0.761 19 R CB -2.366 27.925 30.300 -0.015 0.000 1.181 19 R HN -0.064 nan 8.270 nan 0.000 0.472 20 V N 1.312 121.198 119.914 -0.046 0.000 2.529 20 V HA 0.092 4.212 4.120 0.001 0.000 0.292 20 V C -1.503 174.567 176.094 -0.041 0.000 1.028 20 V CA -1.025 61.246 62.300 -0.049 0.000 1.074 20 V CB 0.549 32.325 31.823 -0.078 0.000 0.958 20 V HN -0.002 nan 8.190 nan 0.000 0.481 21 P HA 0.225 nan 4.420 nan 0.000 0.271 21 P C -0.498 176.790 177.300 -0.020 0.000 1.226 21 P CA 0.195 63.282 63.100 -0.022 0.000 0.765 21 P CB 0.766 32.456 31.700 -0.015 0.000 0.835 22 V N 0.717 120.619 119.914 -0.020 0.000 2.960 22 V HA 0.699 4.820 4.120 0.001 0.000 0.315 22 V C -0.327 175.759 176.094 -0.013 0.000 1.087 22 V CA -0.734 61.562 62.300 -0.007 0.000 0.982 22 V CB 2.332 34.150 31.823 -0.008 0.000 1.039 22 V HN 0.274 nan 8.190 nan 0.000 0.437 23 S N 3.161 118.866 115.700 0.007 0.000 2.451 23 S HA 0.715 5.185 4.470 0.001 0.000 0.301 23 S C -0.410 174.165 174.600 -0.042 0.000 1.116 23 S CA -0.421 57.740 58.200 -0.064 0.000 1.093 23 S CB 0.765 63.941 63.200 -0.041 0.000 1.017 23 S HN 0.660 nan 8.310 nan 0.000 0.482 24 I N 3.915 124.402 120.570 -0.138 0.000 2.355 24 I HA 0.306 4.476 4.170 0.001 0.000 0.288 24 I C -1.271 174.761 176.117 -0.142 0.000 0.999 24 I CA -0.607 60.663 61.300 -0.050 0.000 1.163 24 I CB 0.920 38.908 38.000 -0.020 0.000 1.316 24 I HN 0.570 nan 8.210 nan 0.000 0.454 25 Y N 6.445 126.754 120.300 0.015 0.000 2.341 25 Y HA 0.445 4.995 4.550 0.000 0.000 0.340 25 Y C 0.270 176.180 175.900 0.017 0.000 0.997 25 Y CA -0.439 57.669 58.100 0.014 0.000 1.149 25 Y CB 0.972 39.438 38.460 0.010 0.000 1.171 25 Y HN 0.348 nan 8.280 nan 0.000 0.494 26 L N 3.168 124.469 121.223 0.130 0.000 2.439 26 L HA 0.222 4.562 4.340 0.001 0.000 0.259 26 L C 1.474 178.400 176.870 0.093 0.000 1.129 26 L CA -0.738 54.158 54.840 0.092 0.000 0.803 26 L CB 0.839 42.934 42.059 0.061 0.000 1.161 26 L HN 0.607 nan 8.230 nan 0.000 0.462 27 V N -1.293 118.663 119.914 0.070 0.000 2.688 27 V HA -0.211 3.910 4.120 0.001 0.000 0.256 27 V C 1.514 177.637 176.094 0.049 0.000 1.084 27 V CA 1.810 64.143 62.300 0.055 0.000 1.103 27 V CB -1.178 30.670 31.823 0.043 0.000 0.688 27 V HN 1.046 nan 8.190 nan 0.000 0.480 28 N N 0.882 119.613 118.700 0.050 0.000 2.322 28 N HA 0.281 5.022 4.740 0.001 0.000 0.194 28 N C 1.409 176.950 175.510 0.052 0.000 1.126 28 N CA 0.769 53.844 53.050 0.042 0.000 0.845 28 N CB 0.441 38.948 38.487 0.034 0.000 0.976 28 N HN 0.816 nan 8.380 nan 0.000 0.475 29 G N -0.285 108.561 108.800 0.076 0.000 2.217 29 G HA2 -0.229 3.731 3.960 0.001 0.000 0.246 29 G HA3 -0.229 3.731 3.960 0.001 0.000 0.246 29 G C -0.141 174.827 174.900 0.114 0.000 0.990 29 G CA 0.030 45.193 45.100 0.104 0.000 0.627 29 G HN 0.279 nan 8.290 nan 0.000 0.522 30 I N 1.456 122.066 120.570 0.067 0.000 2.683 30 I HA 0.194 4.365 4.170 0.001 0.000 0.286 30 I C 0.795 176.893 176.117 -0.032 0.000 1.175 30 I CA 0.404 61.717 61.300 0.023 0.000 1.429 30 I CB 1.105 39.112 38.000 0.012 0.000 1.371 30 I HN 0.275 nan 8.210 nan 0.000 0.569 31 K N 7.326 127.655 120.400 -0.119 0.000 2.235 31 K HA 0.585 4.905 4.320 0.001 0.000 0.266 31 K C -1.144 175.319 176.600 -0.229 0.000 0.980 31 K CA -0.564 55.515 56.287 -0.347 0.000 0.849 31 K CB 0.977 33.169 32.500 -0.513 0.000 1.098 31 K HN 0.479 nan 8.250 nan 0.000 0.445 32 L N 3.197 124.287 121.223 -0.221 0.000 2.334 32 L HA 0.483 4.824 4.340 0.001 0.000 0.270 32 L C -0.333 176.452 176.870 -0.142 0.000 1.018 32 L CA -1.009 53.752 54.840 -0.132 0.000 0.811 32 L CB 1.872 43.885 42.059 -0.076 0.000 1.271 32 L HN 0.647 nan 8.230 nan 0.000 0.443 33 Q N 0.249 119.995 119.800 -0.090 0.000 2.315 33 Q HA 0.726 5.067 4.340 0.001 0.000 0.273 33 Q C -0.460 175.514 176.000 -0.043 0.000 1.053 33 Q CA -0.523 55.237 55.803 -0.071 0.000 0.817 33 Q CB 2.977 31.675 28.738 -0.066 0.000 1.326 33 Q HN 0.877 nan 8.270 nan 0.000 0.423 34 G N 1.154 109.934 108.800 -0.034 0.000 2.452 34 G HA2 0.120 4.081 3.960 0.001 0.000 0.224 34 G HA3 0.120 4.081 3.960 0.001 0.000 0.224 34 G C -1.761 173.127 174.900 -0.020 0.000 1.208 34 G CA -0.676 44.410 45.100 -0.023 0.000 0.946 34 G HN 0.396 nan 8.290 nan 0.000 0.481 35 Q N -0.337 119.455 119.800 -0.015 0.000 2.365 35 Q HA 0.577 4.917 4.340 0.001 0.000 0.269 35 Q C -0.537 175.460 176.000 -0.005 0.000 1.061 35 Q CA -0.794 55.001 55.803 -0.013 0.000 0.816 35 Q CB 2.894 31.625 28.738 -0.011 0.000 1.325 35 Q HN 0.467 nan 8.270 nan 0.000 0.446 36 I N 2.411 122.977 120.570 -0.006 0.000 2.421 36 I HA -0.062 4.108 4.170 0.001 0.000 0.291 36 I C 1.292 177.433 176.117 0.041 0.000 1.089 36 I CA 0.520 61.830 61.300 0.017 0.000 1.354 36 I CB 0.434 38.433 38.000 -0.001 0.000 1.413 36 I HN 0.833 nan 8.210 nan 0.000 0.513 37 E N 4.402 124.631 120.200 0.048 0.000 2.190 37 E HA 0.008 4.358 4.350 0.001 0.000 0.191 37 E C 0.466 177.106 176.600 0.067 0.000 0.978 37 E CA 0.235 56.661 56.400 0.043 0.000 0.839 37 E CB 0.582 30.295 29.700 0.023 0.000 0.787 37 E HN 0.591 nan 8.360 nan 0.000 0.473 38 S N -1.688 114.077 115.700 0.109 0.000 2.627 38 S HA 0.496 4.966 4.470 0.001 0.000 0.268 38 S C -2.006 172.729 174.600 0.224 0.000 1.130 38 S CA -0.624 57.644 58.200 0.112 0.000 0.819 38 S CB 0.544 63.745 63.200 0.002 0.000 1.100 38 S HN 0.271 nan 8.310 nan 0.000 0.465 39 F N 0.860 120.805 119.950 -0.009 0.000 2.719 39 F HA 0.831 5.359 4.527 0.001 0.000 0.309 39 F C -1.038 174.762 175.800 0.000 0.000 1.138 39 F CA -0.736 57.260 58.000 -0.007 0.000 0.943 39 F CB 0.545 39.542 39.000 -0.004 0.000 1.304 39 F HN 0.647 nan 8.300 nan 0.000 0.445 40 D N -0.340 120.097 120.400 0.063 0.000 2.846 40 D HA 0.210 4.850 4.640 0.001 0.000 0.273 40 D C 0.564 176.927 176.300 0.104 0.000 1.145 40 D CA -0.331 53.657 54.000 -0.020 0.000 1.091 40 D CB 0.436 41.222 40.800 -0.024 0.000 1.364 40 D HN 0.731 nan 8.370 nan 0.000 0.613 41 Q N -1.441 118.327 119.800 -0.052 0.000 2.234 41 Q HA -0.099 4.242 4.340 0.001 0.000 0.206 41 Q C 0.554 176.300 176.000 -0.423 0.000 0.980 41 Q CA 1.567 57.208 55.803 -0.270 0.000 0.869 41 Q CB -0.097 28.257 28.738 -0.640 0.000 0.912 41 Q HN 0.515 nan 8.270 nan 0.000 0.436 42 F N -1.484 118.550 119.950 0.141 0.000 2.740 42 F HA 0.175 4.702 4.527 0.001 0.000 0.304 42 F C 0.484 176.337 175.800 0.087 0.000 1.098 42 F CA -0.316 57.765 58.000 0.135 0.000 1.258 42 F CB 0.872 39.963 39.000 0.151 0.000 1.061 42 F HN -0.093 nan 8.300 nan 0.000 0.598 43 V N -1.461 118.556 119.914 0.171 0.000 3.160 43 V HA 0.687 4.808 4.120 0.001 0.000 0.310 43 V C -0.763 175.374 176.094 0.071 0.000 1.181 43 V CA -1.366 60.941 62.300 0.011 0.000 1.047 43 V CB 2.827 34.536 31.823 -0.189 0.000 1.068 43 V HN -0.020 nan 8.190 nan 0.000 0.441 44 I N 1.871 122.457 120.570 0.026 0.000 2.582 44 I HA 0.474 4.644 4.170 0.001 0.000 0.292 44 I C -1.288 174.844 176.117 0.025 0.000 1.066 44 I CA -0.779 60.566 61.300 0.076 0.000 1.053 44 I CB 2.107 40.141 38.000 0.057 0.000 1.241 44 I HN 0.560 nan 8.210 nan 0.000 0.421 45 L N 6.691 127.942 121.223 0.046 0.000 2.257 45 L HA 0.460 4.801 4.340 0.001 0.000 0.290 45 L C -1.022 175.860 176.870 0.020 0.000 1.044 45 L CA -0.265 54.586 54.840 0.017 0.000 0.810 45 L CB 1.095 43.163 42.059 0.015 0.000 1.193 45 L HN 0.460 nan 8.230 nan 0.000 0.425 46 L N 5.901 127.127 121.223 0.005 0.000 2.277 46 L HA 0.449 4.789 4.340 0.001 0.000 0.284 46 L C -0.302 176.566 176.870 -0.003 0.000 1.028 46 L CA -0.099 54.742 54.840 0.001 0.000 0.835 46 L CB 0.722 42.778 42.059 -0.006 0.000 1.215 46 L HN 0.630 nan 8.230 nan 0.000 0.425 47 K N 4.224 124.623 120.400 -0.002 0.000 2.201 47 K HA 0.438 4.759 4.320 0.001 0.000 0.278 47 K C -0.699 175.897 176.600 -0.007 0.000 1.027 47 K CA -0.238 56.047 56.287 -0.003 0.000 0.909 47 K CB 0.817 33.316 32.500 -0.001 0.000 1.062 47 K HN 0.809 nan 8.250 nan 0.000 0.465 48 N N 0.321 119.017 118.700 -0.008 0.000 3.439 48 N HA 0.064 4.805 4.740 0.001 0.000 0.313 48 N C 0.407 175.913 175.510 -0.007 0.000 1.598 48 N CA -0.362 52.682 53.050 -0.010 0.000 0.830 48 N CB 1.461 39.940 38.487 -0.013 0.000 1.849 48 N HN 0.387 nan 8.380 nan 0.000 0.598 49 T N -0.896 113.653 114.554 -0.008 0.000 2.737 49 T HA -0.049 4.302 4.350 0.001 0.000 0.269 49 T C 0.032 174.729 174.700 -0.005 0.000 1.040 49 T CA 1.318 63.415 62.100 -0.006 0.000 1.142 49 T CB -0.229 68.635 68.868 -0.006 0.000 0.861 49 T HN 0.206 nan 8.240 nan 0.000 0.456 50 V N 1.843 121.753 119.914 -0.006 0.000 2.378 50 V HA 0.506 4.627 4.120 0.001 0.000 0.288 50 V C 0.053 176.144 176.094 -0.005 0.000 1.016 50 V CA -0.981 61.316 62.300 -0.004 0.000 0.840 50 V CB 1.593 33.413 31.823 -0.004 0.000 0.994 50 V HN 0.165 nan 8.190 nan 0.000 0.431 51 S N 4.101 119.799 115.700 -0.004 0.000 2.652 51 S HA 0.734 5.205 4.470 0.001 0.000 0.270 51 S C -0.331 174.267 174.600 -0.003 0.000 1.243 51 S CA -0.654 57.544 58.200 -0.004 0.000 0.999 51 S CB 1.121 64.319 63.200 -0.003 0.000 0.973 51 S HN 0.944 nan 8.310 nan 0.000 0.544 52 Q N 0.345 120.143 119.800 -0.004 0.000 2.617 52 Q HA 0.391 4.732 4.340 0.001 0.000 0.270 52 Q C -1.496 174.495 176.000 -0.014 0.000 0.967 52 Q CA -0.607 55.194 55.803 -0.004 0.000 0.887 52 Q CB 1.078 29.816 28.738 0.001 0.000 1.516 52 Q HN 0.614 nan 8.270 nan 0.000 0.395 53 M N 2.811 122.395 119.600 -0.027 0.000 2.144 53 M HA 0.474 4.954 4.480 0.001 0.000 0.356 53 M C -1.500 174.749 176.300 -0.085 0.000 1.217 53 M CA -0.657 54.600 55.300 -0.072 0.000 1.087 53 M CB 1.227 33.759 32.600 -0.113 0.000 1.609 53 M HN 0.617 nan 8.290 nan 0.000 0.467 54 V N 5.770 125.631 119.914 -0.087 0.000 2.459 54 V HA 0.308 4.428 4.120 0.001 0.000 0.295 54 V C -0.913 175.126 176.094 -0.092 0.000 1.029 54 V CA -0.741 61.539 62.300 -0.033 0.000 0.874 54 V CB 1.118 32.949 31.823 0.012 0.000 0.985 54 V HN 0.679 nan 8.190 nan 0.000 0.438 55 Y N 3.218 123.556 120.300 0.063 0.000 2.377 55 Y HA 0.158 4.708 4.550 0.001 0.000 0.330 55 Y C 1.622 177.572 175.900 0.084 0.000 1.108 55 Y CA 0.063 58.213 58.100 0.083 0.000 1.308 55 Y CB 0.789 39.289 38.460 0.066 0.000 1.216 55 Y HN 0.594 nan 8.280 nan 0.000 0.518 56 K N 2.461 122.997 120.400 0.227 0.000 2.147 56 K HA -0.187 4.133 4.320 0.001 0.000 0.205 56 K C 1.984 178.679 176.600 0.158 0.000 1.049 56 K CA 1.231 57.614 56.287 0.160 0.000 0.936 56 K CB -0.105 32.480 32.500 0.141 0.000 0.722 56 K HN 0.813 nan 8.250 nan 0.000 0.446 57 A N 1.098 124.041 122.820 0.205 0.000 2.125 57 A HA -0.045 4.275 4.320 0.001 0.000 0.219 57 A C 2.075 179.724 177.584 0.107 0.000 1.156 57 A CA 1.580 53.703 52.037 0.142 0.000 0.671 57 A CB -0.339 18.738 19.000 0.129 0.000 0.794 57 A HN 0.316 nan 8.150 nan 0.000 0.459 58 A N -0.841 122.059 122.820 0.132 0.000 2.275 58 A HA 0.451 4.771 4.320 0.001 0.000 0.212 58 A C 0.648 178.284 177.584 0.087 0.000 1.201 58 A CA -0.136 51.961 52.037 0.100 0.000 0.843 58 A CB -0.186 18.884 19.000 0.117 0.000 0.873 58 A HN 0.411 nan 8.150 nan 0.000 0.492 59 I N 0.868 121.489 120.570 0.086 0.000 2.353 59 I HA 0.129 4.300 4.170 0.001 0.000 0.293 59 I C 1.510 177.664 176.117 0.062 0.000 0.992 59 I CA -0.128 61.216 61.300 0.074 0.000 1.268 59 I CB 1.937 39.976 38.000 0.065 0.000 1.387 59 I HN 0.317 nan 8.210 nan 0.000 0.478 60 S N 2.841 118.584 115.700 0.071 0.000 2.398 60 S HA 0.072 4.542 4.470 0.001 0.000 0.220 60 S C 0.802 175.426 174.600 0.040 0.000 1.046 60 S CA 0.202 58.432 58.200 0.051 0.000 0.953 60 S CB 0.400 63.632 63.200 0.053 0.000 0.856 60 S HN 0.683 nan 8.310 nan 0.000 0.506 61 T N 0.487 115.090 114.554 0.080 0.000 2.889 61 T HA 0.584 4.935 4.350 0.001 0.000 0.315 61 T C -2.141 172.641 174.700 0.136 0.000 1.291 61 T CA -0.563 61.578 62.100 0.068 0.000 1.028 61 T CB 1.921 70.801 68.868 0.021 0.000 1.235 61 T HN 0.104 nan 8.240 nan 0.000 0.491 62 V N 3.961 123.938 119.914 0.105 0.000 2.444 62 V HA 0.604 4.725 4.120 0.001 0.000 0.294 62 V C -0.509 175.689 176.094 0.173 0.000 1.022 62 V CA -0.636 61.750 62.300 0.144 0.000 0.850 62 V CB 1.665 33.573 31.823 0.142 0.000 0.992 62 V HN 0.747 nan 8.190 nan 0.000 0.426 63 V N 7.213 127.237 119.914 0.184 0.000 2.325 63 V HA 0.369 4.489 4.120 0.001 0.000 0.280 63 V C -2.388 173.777 176.094 0.119 0.000 1.016 63 V CA -1.926 60.473 62.300 0.165 0.000 0.818 63 V CB 1.553 33.497 31.823 0.202 0.000 1.019 63 V HN 0.695 nan 8.190 nan 0.000 0.434 64 P HA 0.098 nan 4.420 nan 0.000 0.269 64 P C 0.992 178.313 177.300 0.035 0.000 1.215 64 P CA 0.026 63.145 63.100 0.033 0.000 0.780 64 P CB 0.653 32.351 31.700 -0.003 0.000 0.898 65 S N 1.330 117.039 115.700 0.015 0.000 2.515 65 S HA -0.027 4.443 4.470 0.001 0.000 0.231 65 S C 0.594 175.202 174.600 0.012 0.000 0.987 65 S CA 0.258 58.468 58.200 0.017 0.000 0.936 65 S CB -0.544 62.659 63.200 0.006 0.000 0.766 65 S HN 0.580 nan 8.310 nan 0.000 0.528 66 R N -0.945 119.558 120.500 0.005 0.000 2.734 66 R HA 0.681 5.022 4.340 0.001 0.000 0.271 66 R C -3.717 172.584 176.300 0.002 0.000 1.021 66 R CA -1.984 54.118 56.100 0.004 0.000 0.893 66 R CB -1.062 29.236 30.300 -0.003 0.000 1.244 66 R HN -0.162 nan 8.270 nan 0.000 0.464 67 P HA 0.062 nan 4.420 nan 0.000 0.261 67 P C -0.895 176.403 177.300 -0.004 0.000 1.173 67 P CA -0.194 62.912 63.100 0.010 0.000 0.760 67 P CB 0.493 32.198 31.700 0.009 0.000 0.783 68 V N 4.434 124.349 119.914 0.001 0.000 2.680 68 V HA 0.523 4.644 4.120 0.001 0.000 0.309 68 V C 0.186 176.282 176.094 0.002 0.000 1.052 68 V CA -0.734 61.547 62.300 -0.031 0.000 0.908 68 V CB 2.108 33.861 31.823 -0.116 0.000 1.001 68 V HN 0.544 nan 8.190 nan 0.000 0.431 69 R N 4.190 124.685 120.500 -0.009 0.000 2.460 69 R HA 0.395 4.735 4.340 0.001 0.000 0.303 69 R C 0.124 176.433 176.300 0.014 0.000 0.968 69 R CA -0.531 55.575 56.100 0.010 0.000 0.889 69 R CB 1.165 31.468 30.300 0.005 0.000 1.123 69 R HN 0.539 nan 8.270 nan 0.000 0.455 70 L N 2.739 123.986 121.223 0.039 0.000 2.131 70 L HA 0.050 4.390 4.340 0.001 0.000 0.210 70 L C -1.111 175.777 176.870 0.030 0.000 1.092 70 L CA 1.276 56.147 54.840 0.051 0.000 0.759 70 L CB -1.451 40.644 42.059 0.060 0.000 0.903 70 L HN 0.681 nan 8.230 nan 0.000 0.435 71 P HA 0.000 nan 4.420 nan 0.000 0.216 71 P CA 0.000 63.109 63.100 0.014 0.000 0.800 71 P CB 0.000 31.706 31.700 0.010 0.000 0.726