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_D DATA FIRST_RESID 6 DATA SEQUENCE SLQDPYLNTL RKERVPVSIY LVNGIKLQGQ IESFDQFVIL LKNTVSQMVY DATA SEQUENCE KAAISTVVPS 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 0.000 174.602 174.600 0.002 0.000 1.055 6 S CA 0.000 58.200 58.200 -0.001 0.000 1.107 6 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 7 L N 1.384 122.599 121.223 -0.013 0.000 2.316 7 L HA 0.202 4.543 4.340 0.002 0.000 0.207 7 L C 2.305 179.172 176.870 -0.004 0.000 1.070 7 L CA 0.894 55.727 54.840 -0.012 0.000 0.820 7 L CB -0.345 41.684 42.059 -0.049 0.000 0.992 7 L HN 0.920 nan 8.230 nan 0.000 0.466 8 Q N 0.154 119.931 119.800 -0.038 0.000 2.061 8 Q HA -0.252 4.089 4.340 0.002 0.000 0.204 8 Q C 1.492 177.468 176.000 -0.040 0.000 0.984 8 Q CA 2.424 58.194 55.803 -0.055 0.000 0.846 8 Q CB 0.020 28.713 28.738 -0.076 0.000 0.902 8 Q HN 0.560 nan 8.270 nan 0.000 0.421 9 D N -0.050 120.348 120.400 -0.003 0.000 2.084 9 D HA -0.096 4.545 4.640 0.002 0.000 0.196 9 D C -0.732 175.605 176.300 0.063 0.000 0.985 9 D CA 1.362 55.391 54.000 0.049 0.000 0.826 9 D CB -1.532 39.340 40.800 0.120 0.000 0.978 9 D HN 0.337 nan 8.370 nan 0.000 0.456 10 P HA -0.164 nan 4.420 nan 0.000 0.215 10 P C 1.518 178.850 177.300 0.053 0.000 1.153 10 P CA 1.011 64.150 63.100 0.065 0.000 0.853 10 P CB -0.216 31.521 31.700 0.061 0.000 0.788 11 Y N 0.453 120.713 120.300 -0.066 0.000 2.053 11 Y HA -0.228 4.323 4.550 0.002 0.000 0.277 11 Y C 2.186 178.008 175.900 -0.130 0.000 1.159 11 Y CA 1.711 59.760 58.100 -0.085 0.000 1.125 11 Y CB -1.086 37.319 38.460 -0.092 0.000 0.969 11 Y HN -0.229 nan 8.280 nan 0.000 0.492 12 L N -0.081 121.074 121.223 -0.113 0.000 2.093 12 L HA -0.222 4.119 4.340 0.002 0.000 0.208 12 L C 2.231 178.957 176.870 -0.241 0.000 1.085 12 L CA 1.531 56.148 54.840 -0.372 0.000 0.755 12 L CB -0.664 40.831 42.059 -0.939 0.000 0.904 12 L HN 0.276 nan 8.230 nan 0.000 0.435 13 N N -0.419 118.254 118.700 -0.044 0.000 2.244 13 N HA -0.138 4.603 4.740 0.002 0.000 0.183 13 N C 1.719 177.261 175.510 0.054 0.000 1.016 13 N CA 1.523 54.692 53.050 0.199 0.000 0.866 13 N CB -0.025 38.615 38.487 0.256 0.000 0.980 13 N HN 0.130 nan 8.380 nan 0.000 0.430 14 T N 1.003 115.534 114.554 -0.038 0.000 2.674 14 T HA -0.063 4.288 4.350 0.002 0.000 0.265 14 T C 1.927 176.564 174.700 -0.106 0.000 1.039 14 T CA 1.047 63.100 62.100 -0.079 0.000 1.150 14 T CB -0.344 68.445 68.868 -0.132 0.000 0.864 14 T HN 0.172 nan 8.240 nan 0.000 0.427 15 L N 0.464 121.577 121.223 -0.184 0.000 2.079 15 L HA -0.141 4.200 4.340 0.002 0.000 0.210 15 L C 2.856 179.690 176.870 -0.060 0.000 1.081 15 L CA 1.431 56.175 54.840 -0.160 0.000 0.752 15 L CB -0.522 41.405 42.059 -0.221 0.000 0.896 15 L HN 0.192 nan 8.230 nan 0.000 0.433 16 R N 0.748 121.245 120.500 -0.005 0.000 2.064 16 R HA -0.173 4.168 4.340 0.002 0.000 0.228 16 R C 2.372 178.689 176.300 0.027 0.000 1.144 16 R CA 1.576 57.708 56.100 0.054 0.000 0.932 16 R CB -0.101 30.298 30.300 0.165 0.000 0.833 16 R HN 0.173 nan 8.270 nan 0.000 0.429 17 K N 0.388 120.804 120.400 0.028 0.000 2.052 17 K HA -0.201 4.120 4.320 0.002 0.000 0.215 17 K C 1.751 178.349 176.600 -0.004 0.000 1.053 17 K CA 2.325 58.619 56.287 0.011 0.000 0.934 17 K CB -0.122 32.383 32.500 0.009 0.000 0.717 17 K HN 0.417 nan 8.250 nan 0.000 0.450 18 E N 0.407 120.596 120.200 -0.017 0.000 2.494 18 E HA 0.012 4.363 4.350 0.002 0.000 0.193 18 E C -0.413 176.174 176.600 -0.022 0.000 1.074 18 E CA -0.053 56.333 56.400 -0.023 0.000 0.867 18 E CB 0.142 29.820 29.700 -0.036 0.000 0.924 18 E HN 0.207 nan 8.360 nan 0.000 0.502 19 R N 0.216 120.707 120.500 -0.016 0.000 3.416 19 R HA -0.150 4.192 4.340 0.002 0.000 0.263 19 R C -0.565 175.723 176.300 -0.020 0.000 1.053 19 R CA 0.146 56.238 56.100 -0.013 0.000 0.705 19 R CB -2.257 28.038 30.300 -0.008 0.000 1.124 19 R HN -0.019 nan 8.270 nan 0.000 0.444 20 V N 1.584 121.477 119.914 -0.034 0.000 2.470 20 V HA 0.130 4.251 4.120 0.002 0.000 0.276 20 V C -1.543 174.533 176.094 -0.030 0.000 1.040 20 V CA -1.290 60.986 62.300 -0.040 0.000 1.008 20 V CB 1.045 32.828 31.823 -0.068 0.000 0.990 20 V HN 0.020 nan 8.190 nan 0.000 0.477 21 P HA 0.154 nan 4.420 nan 0.000 0.266 21 P C -0.569 176.726 177.300 -0.008 0.000 1.215 21 P CA 0.381 63.474 63.100 -0.012 0.000 0.763 21 P CB 0.563 32.258 31.700 -0.008 0.000 0.806 22 V N 0.783 120.694 119.914 -0.005 0.000 3.001 22 V HA 0.709 4.830 4.120 0.002 0.000 0.314 22 V C -0.460 175.637 176.094 0.005 0.000 1.099 22 V CA -0.787 61.520 62.300 0.010 0.000 0.989 22 V CB 2.468 34.299 31.823 0.013 0.000 1.040 22 V HN 0.243 nan 8.190 nan 0.000 0.434 23 S N 3.164 118.883 115.700 0.031 0.000 2.474 23 S HA 0.690 5.161 4.470 0.002 0.000 0.321 23 S C -0.398 174.204 174.600 0.003 0.000 1.080 23 S CA -0.339 57.842 58.200 -0.032 0.000 1.106 23 S CB 0.643 63.839 63.200 -0.007 0.000 0.984 23 S HN 0.650 nan 8.310 nan 0.000 0.464 24 I N 4.020 124.542 120.570 -0.081 0.000 2.312 24 I HA 0.296 4.468 4.170 0.002 0.000 0.290 24 I C -1.080 174.987 176.117 -0.084 0.000 1.008 24 I CA -0.603 60.696 61.300 -0.001 0.000 1.226 24 I CB 0.621 38.626 38.000 0.009 0.000 1.371 24 I HN 0.543 nan 8.210 nan 0.000 0.468 25 Y N 6.393 126.705 120.300 0.020 0.000 2.327 25 Y HA 0.401 4.952 4.550 0.002 0.000 0.336 25 Y C 0.426 176.338 175.900 0.020 0.000 1.035 25 Y CA -0.437 57.673 58.100 0.018 0.000 1.165 25 Y CB 0.787 39.255 38.460 0.013 0.000 1.181 25 Y HN 0.349 nan 8.280 nan 0.000 0.494 26 L N 2.552 123.852 121.223 0.128 0.000 2.475 26 L HA 0.135 4.476 4.340 0.002 0.000 0.253 26 L C 1.340 178.266 176.870 0.094 0.000 1.198 26 L CA -0.485 54.409 54.840 0.091 0.000 0.814 26 L CB 0.546 42.640 42.059 0.059 0.000 1.134 26 L HN 0.483 nan 8.230 nan 0.000 0.478 27 V N 1.476 121.432 119.914 0.071 0.000 3.383 27 V HA -0.140 3.981 4.120 0.002 0.000 0.272 27 V C 1.287 177.409 176.094 0.047 0.000 1.181 27 V CA 1.542 63.875 62.300 0.055 0.000 1.171 27 V CB -1.002 30.849 31.823 0.046 0.000 0.800 27 V HN 0.969 nan 8.190 nan 0.000 0.515 28 N N -0.899 117.832 118.700 0.051 0.000 2.200 28 N HA 0.268 5.009 4.740 0.002 0.000 0.224 28 N C 1.111 176.651 175.510 0.051 0.000 1.179 28 N CA 0.720 53.795 53.050 0.042 0.000 0.877 28 N CB 0.918 39.425 38.487 0.033 0.000 1.072 28 N HN 0.268 nan 8.380 nan 0.000 0.519 29 G N 0.421 109.266 108.800 0.076 0.000 2.258 29 G HA2 -0.248 3.713 3.960 0.002 0.000 0.233 29 G HA3 -0.248 3.713 3.960 0.002 0.000 0.233 29 G C -0.044 174.925 174.900 0.115 0.000 1.006 29 G CA 0.046 45.206 45.100 0.100 0.000 0.620 29 G HN 0.334 nan 8.290 nan 0.000 0.511 30 I N 1.686 122.296 120.570 0.067 0.000 2.752 30 I HA 0.216 4.387 4.170 0.002 0.000 0.287 30 I C 0.780 176.879 176.117 -0.030 0.000 1.188 30 I CA 0.391 61.705 61.300 0.024 0.000 1.427 30 I CB 1.002 39.008 38.000 0.011 0.000 1.365 30 I HN 0.160 nan 8.210 nan 0.000 0.585 31 K N 7.208 127.532 120.400 -0.127 0.000 2.182 31 K HA 0.638 4.959 4.320 0.002 0.000 0.262 31 K C -1.490 174.971 176.600 -0.231 0.000 0.957 31 K CA -0.615 55.457 56.287 -0.359 0.000 0.842 31 K CB 1.232 33.406 32.500 -0.544 0.000 1.099 31 K HN 0.530 nan 8.250 nan 0.000 0.438 32 L N 3.167 124.251 121.223 -0.231 0.000 2.362 32 L HA 0.434 4.775 4.340 0.002 0.000 0.271 32 L C -0.632 176.159 176.870 -0.132 0.000 1.002 32 L CA -0.954 53.808 54.840 -0.129 0.000 0.818 32 L CB 2.087 44.104 42.059 -0.070 0.000 1.298 32 L HN 0.681 nan 8.230 nan 0.000 0.420 33 Q N 1.166 120.915 119.800 -0.086 0.000 2.375 33 Q HA 0.823 5.164 4.340 0.002 0.000 0.271 33 Q C -0.526 175.452 176.000 -0.036 0.000 1.074 33 Q CA -0.117 55.648 55.803 -0.064 0.000 0.808 33 Q CB 2.554 31.256 28.738 -0.060 0.000 1.327 33 Q HN 0.804 nan 8.270 nan 0.000 0.441 34 G N 1.721 110.506 108.800 -0.025 0.000 2.368 34 G HA2 0.165 4.126 3.960 0.002 0.000 0.269 34 G HA3 0.165 4.126 3.960 0.002 0.000 0.269 34 G C -1.755 173.140 174.900 -0.009 0.000 1.291 34 G CA -0.794 44.297 45.100 -0.014 0.000 0.903 34 G HN 0.536 nan 8.290 nan 0.000 0.483 35 Q N -0.332 119.466 119.800 -0.003 0.000 2.353 35 Q HA 0.635 4.976 4.340 0.002 0.000 0.268 35 Q C -0.012 175.995 176.000 0.012 0.000 1.045 35 Q CA -0.611 55.192 55.803 0.000 0.000 0.811 35 Q CB 2.405 31.143 28.738 -0.000 0.000 1.305 35 Q HN 0.514 nan 8.270 nan 0.000 0.447 36 I N 2.892 123.472 120.570 0.017 0.000 2.691 36 I HA -0.119 4.052 4.170 0.002 0.000 0.288 36 I C 1.328 177.485 176.117 0.067 0.000 1.143 36 I CA 0.584 61.914 61.300 0.049 0.000 1.364 36 I CB 0.294 38.322 38.000 0.046 0.000 1.435 36 I HN 0.835 nan 8.210 nan 0.000 0.551 37 E N 4.085 124.321 120.200 0.059 0.000 2.076 37 E HA -0.058 4.293 4.350 0.002 0.000 0.190 37 E C 0.583 177.216 176.600 0.055 0.000 0.979 37 E CA 0.510 56.936 56.400 0.043 0.000 0.807 37 E CB 0.515 30.228 29.700 0.021 0.000 0.761 37 E HN 0.606 nan 8.360 nan 0.000 0.454 38 S N -1.922 113.828 115.700 0.084 0.000 2.611 38 S HA 0.535 5.006 4.470 0.002 0.000 0.268 38 S C -1.957 172.737 174.600 0.157 0.000 1.156 38 S CA -0.669 57.558 58.200 0.045 0.000 0.817 38 S CB 0.868 64.036 63.200 -0.053 0.000 1.122 38 S HN 0.251 nan 8.310 nan 0.000 0.466 39 F N 0.712 120.648 119.950 -0.024 0.000 2.719 39 F HA 0.778 5.306 4.527 0.001 0.000 0.309 39 F C -0.987 174.793 175.800 -0.033 0.000 1.138 39 F CA -0.853 57.130 58.000 -0.029 0.000 0.943 39 F CB 0.507 39.494 39.000 -0.021 0.000 1.304 39 F HN 0.612 nan 8.300 nan 0.000 0.445 40 D N 0.033 120.487 120.400 0.090 0.000 2.808 40 D HA 0.220 4.861 4.640 0.002 0.000 0.249 40 D C 0.650 176.992 176.300 0.070 0.000 1.151 40 D CA -0.195 53.812 54.000 0.013 0.000 1.089 40 D CB 0.351 41.137 40.800 -0.022 0.000 1.295 40 D HN 0.755 nan 8.370 nan 0.000 0.631 41 Q N -1.549 118.172 119.800 -0.132 0.000 2.291 41 Q HA -0.046 4.295 4.340 0.002 0.000 0.206 41 Q C 0.514 176.141 176.000 -0.621 0.000 0.976 41 Q CA 1.546 57.075 55.803 -0.456 0.000 0.875 41 Q CB -0.101 28.153 28.738 -0.806 0.000 0.927 41 Q HN 0.496 nan 8.270 nan 0.000 0.450 42 F N -1.498 118.494 119.950 0.071 0.000 2.778 42 F HA 0.202 4.730 4.527 0.001 0.000 0.314 42 F C 0.389 176.193 175.800 0.008 0.000 1.073 42 F CA -0.362 57.676 58.000 0.064 0.000 1.218 42 F CB 0.843 39.896 39.000 0.088 0.000 1.037 42 F HN -0.058 nan 8.300 nan 0.000 0.594 43 V N -1.191 118.781 119.914 0.096 0.000 3.141 43 V HA 0.713 4.834 4.120 0.002 0.000 0.312 43 V C -0.726 175.392 176.094 0.039 0.000 1.157 43 V CA -1.357 60.909 62.300 -0.055 0.000 1.041 43 V CB 2.798 34.461 31.823 -0.266 0.000 1.071 43 V HN 0.006 nan 8.190 nan 0.000 0.441 44 I N 1.719 122.299 120.570 0.016 0.000 2.582 44 I HA 0.464 4.635 4.170 0.002 0.000 0.292 44 I C -1.238 174.901 176.117 0.036 0.000 1.066 44 I CA -0.720 60.630 61.300 0.083 0.000 1.053 44 I CB 2.107 40.149 38.000 0.069 0.000 1.241 44 I HN 0.522 nan 8.210 nan 0.000 0.421 45 L N 6.321 127.578 121.223 0.056 0.000 2.265 45 L HA 0.432 4.774 4.340 0.002 0.000 0.288 45 L C -0.869 176.021 176.870 0.034 0.000 1.058 45 L CA -0.279 54.577 54.840 0.026 0.000 0.809 45 L CB 1.140 43.209 42.059 0.017 0.000 1.179 45 L HN 0.435 nan 8.230 nan 0.000 0.429 46 L N 6.137 127.371 121.223 0.018 0.000 2.277 46 L HA 0.431 4.772 4.340 0.002 0.000 0.284 46 L C -0.334 176.541 176.870 0.008 0.000 1.028 46 L CA -0.341 54.508 54.840 0.014 0.000 0.835 46 L CB 0.684 42.747 42.059 0.007 0.000 1.215 46 L HN 0.641 nan 8.230 nan 0.000 0.425 47 K N 2.975 123.380 120.400 0.008 0.000 2.248 47 K HA 0.487 4.809 4.320 0.002 0.000 0.281 47 K C -0.571 176.029 176.600 -0.000 0.000 1.054 47 K CA -0.553 55.737 56.287 0.004 0.000 0.903 47 K CB 1.232 33.735 32.500 0.005 0.000 1.077 47 K HN 0.522 nan 8.250 nan 0.000 0.474 48 N N 1.280 119.979 118.700 -0.002 0.000 3.566 48 N HA 0.240 4.981 4.740 0.002 0.000 0.354 48 N C 0.271 175.779 175.510 -0.004 0.000 1.632 48 N CA -0.746 52.301 53.050 -0.005 0.000 0.690 48 N CB 0.936 39.419 38.487 -0.008 0.000 2.273 48 N HN 0.492 nan 8.380 nan 0.000 0.643 49 T N -0.264 114.287 114.554 -0.004 0.000 2.946 49 T HA 0.071 4.422 4.350 0.002 0.000 0.271 49 T C -0.006 174.693 174.700 -0.002 0.000 1.104 49 T CA 0.911 63.009 62.100 -0.003 0.000 1.114 49 T CB -0.124 68.742 68.868 -0.004 0.000 0.867 49 T HN 0.209 nan 8.240 nan 0.000 0.513 50 V N 0.580 120.493 119.914 -0.002 0.000 2.577 50 V HA 0.462 4.583 4.120 0.002 0.000 0.303 50 V C -0.241 175.853 176.094 0.000 0.000 1.042 50 V CA -1.097 61.203 62.300 -0.000 0.000 0.872 50 V CB 2.044 33.867 31.823 0.000 0.000 0.998 50 V HN 0.062 nan 8.190 nan 0.000 0.423 51 S N 4.071 119.772 115.700 0.002 0.000 2.562 51 S HA 0.682 5.153 4.470 0.002 0.000 0.275 51 S C -0.569 174.034 174.600 0.004 0.000 1.281 51 S CA -0.449 57.753 58.200 0.002 0.000 1.045 51 S CB 0.728 63.929 63.200 0.002 0.000 0.962 51 S HN 0.884 nan 8.310 nan 0.000 0.503 52 Q N 3.316 123.119 119.800 0.005 0.000 2.391 52 Q HA 0.474 4.815 4.340 0.002 0.000 0.279 52 Q C -1.266 174.735 176.000 0.002 0.000 1.028 52 Q CA -0.838 54.970 55.803 0.007 0.000 0.836 52 Q CB 1.428 30.173 28.738 0.012 0.000 1.414 52 Q HN 0.660 nan 8.270 nan 0.000 0.397 53 M N 3.061 122.659 119.600 -0.003 0.000 2.108 53 M HA 0.430 4.911 4.480 0.002 0.000 0.354 53 M C -1.603 174.672 176.300 -0.041 0.000 1.229 53 M CA -0.669 54.606 55.300 -0.040 0.000 1.081 53 M CB 1.135 33.691 32.600 -0.073 0.000 1.606 53 M HN 0.631 nan 8.290 nan 0.000 0.467 54 V N 6.002 125.885 119.914 -0.052 0.000 2.417 54 V HA 0.295 4.416 4.120 0.002 0.000 0.291 54 V C -0.919 175.138 176.094 -0.061 0.000 1.024 54 V CA -0.690 61.610 62.300 0.000 0.000 0.861 54 V CB 1.169 33.012 31.823 0.033 0.000 0.985 54 V HN 0.677 nan 8.190 nan 0.000 0.436 55 Y N 3.530 123.868 120.300 0.063 0.000 2.496 55 Y HA 0.125 4.676 4.550 0.001 0.000 0.334 55 Y C 1.621 177.570 175.900 0.081 0.000 1.080 55 Y CA 0.107 58.255 58.100 0.080 0.000 1.355 55 Y CB 0.674 39.172 38.460 0.064 0.000 1.193 55 Y HN 0.604 nan 8.280 nan 0.000 0.523 56 K N 2.578 123.094 120.400 0.192 0.000 2.113 56 K HA -0.252 4.069 4.320 0.002 0.000 0.208 56 K C 2.069 178.760 176.600 0.152 0.000 1.047 56 K CA 1.402 57.775 56.287 0.143 0.000 0.928 56 K CB -0.138 32.434 32.500 0.120 0.000 0.716 56 K HN 0.832 nan 8.250 nan 0.000 0.446 57 A N 1.052 123.993 122.820 0.201 0.000 2.076 57 A HA -0.092 4.229 4.320 0.002 0.000 0.220 57 A C 2.073 179.720 177.584 0.106 0.000 1.160 57 A CA 1.760 53.883 52.037 0.143 0.000 0.653 57 A CB -0.394 18.688 19.000 0.135 0.000 0.801 57 A HN 0.335 nan 8.150 nan 0.000 0.455 58 A N -0.991 121.905 122.820 0.127 0.000 2.345 58 A HA 0.489 4.810 4.320 0.002 0.000 0.225 58 A C 0.571 178.206 177.584 0.086 0.000 1.243 58 A CA -0.258 51.836 52.037 0.095 0.000 0.875 58 A CB -0.212 18.849 19.000 0.102 0.000 0.929 58 A HN 0.404 nan 8.150 nan 0.000 0.502 59 I N 0.844 121.466 120.570 0.086 0.000 2.365 59 I HA 0.119 4.290 4.170 0.002 0.000 0.291 59 I C 1.601 177.757 176.117 0.065 0.000 1.004 59 I CA -0.104 61.242 61.300 0.077 0.000 1.311 59 I CB 1.941 39.982 38.000 0.069 0.000 1.401 59 I HN 0.341 nan 8.210 nan 0.000 0.491 60 S N 2.873 118.619 115.700 0.076 0.000 2.371 60 S HA 0.054 4.525 4.470 0.002 0.000 0.219 60 S C 0.802 175.425 174.600 0.039 0.000 1.040 60 S CA 0.272 58.504 58.200 0.053 0.000 0.958 60 S CB 0.353 63.587 63.200 0.056 0.000 0.860 60 S HN 0.698 nan 8.310 nan 0.000 0.487 61 T N 0.600 115.200 114.554 0.077 0.000 2.932 61 T HA 0.570 4.921 4.350 0.002 0.000 0.318 61 T C -2.015 172.764 174.700 0.131 0.000 1.265 61 T CA -0.616 61.518 62.100 0.057 0.000 1.036 61 T CB 1.854 70.721 68.868 -0.003 0.000 1.209 61 T HN 0.128 nan 8.240 nan 0.000 0.484 62 V N 4.203 124.175 119.914 0.097 0.000 2.384 62 V HA 0.631 4.752 4.120 0.002 0.000 0.287 62 V C -0.385 175.816 176.094 0.178 0.000 1.020 62 V CA -0.624 61.766 62.300 0.150 0.000 0.850 62 V CB 1.569 33.488 31.823 0.160 0.000 0.987 62 V HN 0.760 nan 8.190 nan 0.000 0.436 63 V N 6.995 127.026 119.914 0.195 0.000 2.349 63 V HA 0.365 4.486 4.120 0.002 0.000 0.284 63 V C -2.443 173.729 176.094 0.130 0.000 1.014 63 V CA -1.918 60.484 62.300 0.170 0.000 0.826 63 V CB 1.581 33.520 31.823 0.193 0.000 1.009 63 V HN 0.707 nan 8.190 nan 0.000 0.431 64 P HA 0.118 nan 4.420 nan 0.000 0.269 64 P C 1.109 178.433 177.300 0.039 0.000 1.209 64 P CA 0.050 63.174 63.100 0.040 0.000 0.776 64 P CB 0.792 32.491 31.700 -0.000 0.000 0.876 65 S N 2.661 118.374 115.700 0.021 0.000 2.382 65 S HA -0.158 4.313 4.470 0.002 0.000 0.228 65 S C 0.749 175.358 174.600 0.016 0.000 1.027 65 S CA 0.779 58.991 58.200 0.021 0.000 0.991 65 S CB -0.538 62.668 63.200 0.009 0.000 0.823 65 S HN 0.585 nan 8.310 nan 0.000 0.469 66 R N 0.552 121.055 120.500 0.005 0.000 2.912 66 R HA 0.808 5.149 4.340 0.002 0.000 0.262 66 R C -3.554 172.747 176.300 0.000 0.000 1.057 66 R CA -2.367 53.734 56.100 0.003 0.000 0.981 66 R CB -0.895 29.403 30.300 -0.004 0.000 1.201 66 R HN -0.057 nan 8.270 nan 0.000 0.484 67 P HA 0.155 nan 4.420 nan 0.000 0.269 67 P C -0.901 176.392 177.300 -0.012 0.000 1.209 67 P CA -0.532 62.572 63.100 0.006 0.000 0.776 67 P CB 0.776 32.481 31.700 0.008 0.000 0.876 68 V N -0.196 119.710 119.914 -0.013 0.000 3.078 68 V HA 0.902 5.023 4.120 0.002 0.000 0.311 68 V C -0.815 175.270 176.094 -0.015 0.000 1.138 68 V CA -1.292 60.983 62.300 -0.042 0.000 1.007 68 V CB 2.421 34.171 31.823 -0.122 0.000 1.045 68 V HN 0.634 nan 8.190 nan 0.000 0.432 69 R N 2.157 122.645 120.500 -0.020 0.000 2.686 69 R HA 0.858 5.199 4.340 0.002 0.000 0.283 69 R C -1.964 174.335 176.300 -0.002 0.000 0.978 69 R CA -0.721 55.380 56.100 0.001 0.000 0.897 69 R CB 1.607 31.908 30.300 0.003 0.000 1.192 69 R HN 0.575 nan 8.270 nan 0.000 0.457 70 L N 3.297 124.531 121.223 0.019 0.000 2.295 70 L HA 0.569 4.910 4.340 0.002 0.000 0.285 70 L C -1.707 175.173 176.870 0.017 0.000 1.035 70 L CA -1.712 53.141 54.840 0.021 0.000 0.806 70 L CB 0.416 42.504 42.059 0.048 0.000 1.214 70 L HN 0.725 nan 8.230 nan 0.000 0.426 71 P HA 0.000 nan 4.420 nan 0.000 0.216 71 P CA 0.000 63.106 63.100 0.010 0.000 0.800 71 P CB 0.000 31.705 31.700 0.008 0.000 0.726