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_J DATA FIRST_RESID 4 DATA SEQUENCE GHSLQDPYLN TLRKERVPVS IYLVNGIKLQ GQIESFDQFV ILLKNTVSQM DATA SEQUENCE VYKAAISTVV PSRPVRLP 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 4 G C 0.000 174.736 174.900 -0.273 0.000 0.946 4 G CA 0.000 44.927 45.100 -0.288 0.000 0.502 5 H N 2.072 121.137 119.070 -0.009 0.000 2.362 5 H HA -0.066 4.490 4.556 0.001 0.000 0.294 5 H C 1.414 176.731 175.328 -0.019 0.000 1.113 5 H CA 2.001 58.024 56.048 -0.042 0.000 1.253 5 H CB -0.667 29.070 29.762 -0.042 0.000 1.363 5 H HN 0.891 nan 8.280 nan 0.000 0.494 6 S N -0.873 114.806 115.700 -0.034 0.000 2.849 6 S HA -0.097 4.373 4.470 0.000 0.000 0.290 6 S C 0.703 175.310 174.600 0.011 0.000 1.186 6 S CA -0.101 58.100 58.200 0.001 0.000 1.415 6 S CB -0.218 63.007 63.200 0.041 0.000 1.255 6 S HN 0.215 nan 8.310 nan 0.000 0.391 7 L N 1.883 123.120 121.223 0.024 0.000 2.283 7 L HA -0.166 4.175 4.340 0.000 0.000 0.217 7 L C 2.644 179.556 176.870 0.070 0.000 1.104 7 L CA 2.765 57.624 54.840 0.033 0.000 0.772 7 L CB -0.587 41.478 42.059 0.010 0.000 0.899 7 L HN 0.760 nan 8.230 nan 0.000 0.439 8 Q N -0.780 119.084 119.800 0.108 0.000 2.152 8 Q HA -0.268 4.073 4.340 0.000 0.000 0.206 8 Q C 1.647 177.806 176.000 0.266 0.000 0.985 8 Q CA 2.082 58.006 55.803 0.201 0.000 0.863 8 Q CB -0.045 28.884 28.738 0.318 0.000 0.904 8 Q HN 0.609 nan 8.270 nan 0.000 0.422 9 D N 0.001 120.495 120.400 0.157 0.000 2.088 9 D HA -0.128 4.512 4.640 0.000 0.000 0.191 9 D C -0.821 175.565 176.300 0.142 0.000 0.992 9 D CA 1.583 55.634 54.000 0.084 0.000 0.831 9 D CB -1.439 39.318 40.800 -0.071 0.000 0.973 9 D HN 0.327 nan 8.370 nan 0.000 0.447 10 P HA -0.148 nan 4.420 nan 0.000 0.215 10 P C 1.369 178.726 177.300 0.096 0.000 1.153 10 P CA 1.024 64.182 63.100 0.096 0.000 0.853 10 P CB -0.138 31.609 31.700 0.078 0.000 0.788 11 Y N 0.398 120.690 120.300 -0.013 0.000 2.097 11 Y HA -0.201 4.349 4.550 0.000 0.000 0.282 11 Y C 2.150 178.003 175.900 -0.077 0.000 1.152 11 Y CA 1.645 59.722 58.100 -0.038 0.000 1.136 11 Y CB -1.037 37.397 38.460 -0.044 0.000 0.975 11 Y HN -0.218 nan 8.280 nan 0.000 0.498 12 L N -0.164 121.019 121.223 -0.067 0.000 2.093 12 L HA -0.220 4.120 4.340 0.000 0.000 0.208 12 L C 2.348 179.135 176.870 -0.138 0.000 1.085 12 L CA 1.111 55.762 54.840 -0.316 0.000 0.755 12 L CB -0.661 40.856 42.059 -0.903 0.000 0.904 12 L HN 0.277 nan 8.230 nan 0.000 0.435 13 N N -0.314 118.430 118.700 0.074 0.000 2.104 13 N HA -0.157 4.584 4.740 0.000 0.000 0.190 13 N C 1.780 177.329 175.510 0.065 0.000 1.024 13 N CA 1.961 55.146 53.050 0.224 0.000 0.853 13 N CB -0.111 38.510 38.487 0.223 0.000 1.008 13 N HN 0.285 nan 8.380 nan 0.000 0.424 14 T N 1.623 116.164 114.554 -0.021 0.000 2.708 14 T HA -0.081 4.269 4.350 0.000 0.000 0.266 14 T C 1.953 176.594 174.700 -0.099 0.000 1.037 14 T CA 0.642 62.702 62.100 -0.067 0.000 1.146 14 T CB -0.177 68.624 68.868 -0.112 0.000 0.865 14 T HN 0.039 nan 8.240 nan 0.000 0.435 15 L N 0.883 122.003 121.223 -0.172 0.000 2.083 15 L HA 0.018 4.359 4.340 0.000 0.000 0.209 15 L C 2.507 179.342 176.870 -0.058 0.000 1.083 15 L CA 1.527 56.274 54.840 -0.154 0.000 0.752 15 L CB -0.788 41.141 42.059 -0.217 0.000 0.899 15 L HN 0.164 nan 8.230 nan 0.000 0.433 16 R N -0.209 120.288 120.500 -0.004 0.000 2.057 16 R HA -0.129 4.211 4.340 0.000 0.000 0.229 16 R C 2.284 178.601 176.300 0.028 0.000 1.136 16 R CA 1.239 57.368 56.100 0.050 0.000 0.952 16 R CB 0.000 30.392 30.300 0.152 0.000 0.848 16 R HN 0.262 nan 8.270 nan 0.000 0.430 17 K N 0.566 120.982 120.400 0.026 0.000 1.991 17 K HA -0.176 4.144 4.320 0.000 0.000 0.212 17 K C 1.803 178.402 176.600 -0.002 0.000 1.049 17 K CA 2.043 58.338 56.287 0.013 0.000 0.932 17 K CB -0.152 32.355 32.500 0.011 0.000 0.717 17 K HN 0.317 nan 8.250 nan 0.000 0.441 18 E N 0.675 120.866 120.200 -0.015 0.000 2.526 18 E HA -0.021 4.329 4.350 0.000 0.000 0.198 18 E C -0.535 176.053 176.600 -0.019 0.000 1.091 18 E CA -0.088 56.300 56.400 -0.020 0.000 0.880 18 E CB -0.035 29.647 29.700 -0.031 0.000 0.873 18 E HN 0.165 nan 8.360 nan 0.000 0.527 19 R N -0.166 120.325 120.500 -0.015 0.000 3.322 19 R HA -0.167 4.174 4.340 0.000 0.000 0.253 19 R C -0.693 175.594 176.300 -0.020 0.000 0.987 19 R CA 0.058 56.151 56.100 -0.012 0.000 0.666 19 R CB -2.237 28.059 30.300 -0.007 0.000 1.072 19 R HN -0.022 nan 8.270 nan 0.000 0.447 20 V N 1.604 121.498 119.914 -0.034 0.000 2.479 20 V HA 0.108 4.228 4.120 0.000 0.000 0.281 20 V C -1.472 174.603 176.094 -0.032 0.000 1.031 20 V CA -1.238 61.038 62.300 -0.040 0.000 1.038 20 V CB 0.858 32.640 31.823 -0.068 0.000 0.981 20 V HN 0.071 nan 8.190 nan 0.000 0.478 21 P HA 0.130 nan 4.420 nan 0.000 0.263 21 P C -0.585 176.707 177.300 -0.013 0.000 1.195 21 P CA 0.392 63.482 63.100 -0.015 0.000 0.762 21 P CB 0.439 32.133 31.700 -0.010 0.000 0.799 22 V N 0.595 120.501 119.914 -0.013 0.000 2.962 22 V HA 0.711 4.831 4.120 0.000 0.000 0.313 22 V C -0.425 175.662 176.094 -0.011 0.000 1.099 22 V CA -0.792 61.507 62.300 -0.003 0.000 0.971 22 V CB 2.402 34.221 31.823 -0.006 0.000 1.028 22 V HN 0.277 nan 8.190 nan 0.000 0.430 23 S N 3.404 119.108 115.700 0.007 0.000 2.449 23 S HA 0.726 5.196 4.470 0.000 0.000 0.310 23 S C -0.432 174.141 174.600 -0.045 0.000 1.096 23 S CA -0.381 57.781 58.200 -0.063 0.000 1.095 23 S CB 0.944 64.109 63.200 -0.059 0.000 1.007 23 S HN 0.665 nan 8.310 nan 0.000 0.474 24 I N 3.715 124.209 120.570 -0.127 0.000 2.330 24 I HA 0.308 4.478 4.170 0.000 0.000 0.289 24 I C -1.180 174.854 176.117 -0.139 0.000 1.001 24 I CA -0.653 60.620 61.300 -0.045 0.000 1.193 24 I CB 0.806 38.794 38.000 -0.020 0.000 1.345 24 I HN 0.568 nan 8.210 nan 0.000 0.461 25 Y N 6.436 126.742 120.300 0.010 0.000 2.327 25 Y HA 0.416 4.966 4.550 0.000 0.000 0.336 25 Y C 0.318 176.224 175.900 0.010 0.000 1.035 25 Y CA -0.413 57.692 58.100 0.009 0.000 1.165 25 Y CB 0.793 39.257 38.460 0.006 0.000 1.181 25 Y HN 0.345 nan 8.280 nan 0.000 0.494 26 L N 3.237 124.531 121.223 0.118 0.000 2.421 26 L HA 0.203 4.543 4.340 0.000 0.000 0.263 26 L C 1.408 178.329 176.870 0.085 0.000 1.122 26 L CA -0.783 54.106 54.840 0.082 0.000 0.804 26 L CB 0.858 42.947 42.059 0.050 0.000 1.150 26 L HN 0.610 nan 8.230 nan 0.000 0.457 27 V N -1.290 118.661 119.914 0.062 0.000 3.140 27 V HA -0.180 3.940 4.120 0.000 0.000 0.269 27 V C 1.096 177.215 176.094 0.042 0.000 1.149 27 V CA 1.716 64.044 62.300 0.047 0.000 1.162 27 V CB -1.404 30.440 31.823 0.035 0.000 0.756 27 V HN 1.044 nan 8.190 nan 0.000 0.523 28 N N -0.071 118.656 118.700 0.046 0.000 2.275 28 N HA 0.394 5.134 4.740 0.000 0.000 0.236 28 N C 1.187 176.726 175.510 0.048 0.000 1.154 28 N CA 0.301 53.374 53.050 0.038 0.000 0.866 28 N CB 0.671 39.175 38.487 0.028 0.000 1.093 28 N HN 0.617 nan 8.380 nan 0.000 0.515 29 G N 0.517 109.361 108.800 0.074 0.000 2.363 29 G HA2 -0.296 3.664 3.960 0.000 0.000 0.238 29 G HA3 -0.296 3.664 3.960 0.000 0.000 0.238 29 G C 0.036 175.000 174.900 0.107 0.000 1.062 29 G CA 0.120 45.281 45.100 0.102 0.000 0.629 29 G HN 0.388 nan 8.290 nan 0.000 0.514 30 I N 1.978 122.581 120.570 0.055 0.000 2.821 30 I HA 0.123 4.294 4.170 0.000 0.000 0.294 30 I C 0.838 176.930 176.117 -0.041 0.000 1.210 30 I CA 0.664 61.971 61.300 0.013 0.000 1.430 30 I CB 0.708 38.711 38.000 0.005 0.000 1.356 30 I HN 0.202 nan 8.210 nan 0.000 0.563 31 K N 7.747 128.073 120.400 -0.123 0.000 2.213 31 K HA 0.575 4.895 4.320 0.000 0.000 0.270 31 K C -1.090 175.375 176.600 -0.225 0.000 1.002 31 K CA -0.591 55.497 56.287 -0.331 0.000 0.868 31 K CB 0.893 33.079 32.500 -0.524 0.000 1.093 31 K HN 0.522 nan 8.250 nan 0.000 0.454 32 L N 3.323 124.415 121.223 -0.218 0.000 2.334 32 L HA 0.467 4.808 4.340 0.000 0.000 0.272 32 L C -0.235 176.552 176.870 -0.138 0.000 1.020 32 L CA -0.990 53.772 54.840 -0.130 0.000 0.812 32 L CB 1.819 43.831 42.059 -0.077 0.000 1.264 32 L HN 0.643 nan 8.230 nan 0.000 0.439 33 Q N 0.404 120.152 119.800 -0.088 0.000 2.389 33 Q HA 0.768 5.108 4.340 0.000 0.000 0.277 33 Q C -0.397 175.578 176.000 -0.041 0.000 1.082 33 Q CA -0.626 55.136 55.803 -0.068 0.000 0.810 33 Q CB 3.124 31.825 28.738 -0.063 0.000 1.374 33 Q HN 0.882 nan 8.270 nan 0.000 0.422 34 G N 0.876 109.657 108.800 -0.031 0.000 2.441 34 G HA2 0.097 4.057 3.960 0.000 0.000 0.222 34 G HA3 0.097 4.057 3.960 0.000 0.000 0.222 34 G C -1.812 173.079 174.900 -0.015 0.000 1.254 34 G CA -0.701 44.387 45.100 -0.020 0.000 0.959 34 G HN 0.407 nan 8.290 nan 0.000 0.474 35 Q N -0.380 119.414 119.800 -0.009 0.000 2.356 35 Q HA 0.577 4.917 4.340 0.000 0.000 0.270 35 Q C -0.570 175.432 176.000 0.004 0.000 1.058 35 Q CA -0.833 54.966 55.803 -0.006 0.000 0.802 35 Q CB 2.947 31.683 28.738 -0.004 0.000 1.303 35 Q HN 0.496 nan 8.270 nan 0.000 0.444 36 I N 2.544 123.118 120.570 0.008 0.000 2.576 36 I HA -0.112 4.058 4.170 0.000 0.000 0.288 36 I C 1.441 177.594 176.117 0.061 0.000 1.126 36 I CA 0.559 61.882 61.300 0.037 0.000 1.362 36 I CB 0.212 38.231 38.000 0.032 0.000 1.419 36 I HN 0.836 nan 8.210 nan 0.000 0.533 37 E N 4.338 124.572 120.200 0.057 0.000 2.086 37 E HA -0.052 4.298 4.350 0.000 0.000 0.190 37 E C 0.630 177.272 176.600 0.070 0.000 0.975 37 E CA 0.496 56.925 56.400 0.048 0.000 0.813 37 E CB 0.496 30.212 29.700 0.026 0.000 0.768 37 E HN 0.599 nan 8.360 nan 0.000 0.457 38 S N -1.965 113.797 115.700 0.104 0.000 2.636 38 S HA 0.557 5.027 4.470 0.000 0.000 0.268 38 S C -1.928 172.806 174.600 0.224 0.000 1.159 38 S CA -0.581 57.678 58.200 0.098 0.000 0.815 38 S CB 0.850 64.046 63.200 -0.007 0.000 1.130 38 S HN 0.275 nan 8.310 nan 0.000 0.471 39 F N 0.585 120.541 119.950 0.010 0.000 2.719 39 F HA 0.790 5.317 4.527 0.001 0.000 0.309 39 F C -1.158 174.667 175.800 0.042 0.000 1.138 39 F CA -0.812 57.196 58.000 0.013 0.000 0.943 39 F CB 0.495 39.506 39.000 0.020 0.000 1.304 39 F HN 0.635 nan 8.300 nan 0.000 0.445 40 D N -0.107 120.391 120.400 0.164 0.000 2.846 40 D HA 0.228 4.868 4.640 0.000 0.000 0.273 40 D C 0.532 176.964 176.300 0.220 0.000 1.145 40 D CA -0.229 53.834 54.000 0.105 0.000 1.091 40 D CB 0.581 41.402 40.800 0.035 0.000 1.364 40 D HN 0.757 nan 8.370 nan 0.000 0.613 41 Q N -1.517 118.305 119.800 0.038 0.000 2.226 41 Q HA -0.035 4.306 4.340 0.000 0.000 0.204 41 Q C 0.508 176.191 176.000 -0.528 0.000 0.975 41 Q CA 1.612 57.289 55.803 -0.209 0.000 0.866 41 Q CB -0.116 28.272 28.738 -0.583 0.000 0.915 41 Q HN 0.492 nan 8.270 nan 0.000 0.440 42 F N -1.402 118.602 119.950 0.091 0.000 2.740 42 F HA 0.216 4.744 4.527 0.000 0.000 0.304 42 F C 0.306 176.102 175.800 -0.007 0.000 1.098 42 F CA -0.374 57.663 58.000 0.062 0.000 1.258 42 F CB 0.937 40.002 39.000 0.108 0.000 1.061 42 F HN -0.050 nan 8.300 nan 0.000 0.598 43 V N -1.316 118.648 119.914 0.082 0.000 3.102 43 V HA 0.691 4.811 4.120 0.000 0.000 0.312 43 V C -0.795 175.305 176.094 0.010 0.000 1.135 43 V CA -1.321 60.940 62.300 -0.066 0.000 1.022 43 V CB 2.838 34.507 31.823 -0.256 0.000 1.056 43 V HN -0.003 nan 8.190 nan 0.000 0.436 44 I N 2.341 122.901 120.570 -0.018 0.000 2.498 44 I HA 0.452 4.623 4.170 0.000 0.000 0.290 44 I C -1.147 174.979 176.117 0.014 0.000 1.032 44 I CA -0.751 60.576 61.300 0.046 0.000 1.073 44 I CB 2.048 40.056 38.000 0.013 0.000 1.251 44 I HN 0.595 nan 8.210 nan 0.000 0.426 45 L N 7.250 128.500 121.223 0.045 0.000 2.261 45 L HA 0.454 4.794 4.340 0.000 0.000 0.289 45 L C -0.968 175.916 176.870 0.023 0.000 1.059 45 L CA -0.151 54.700 54.840 0.019 0.000 0.816 45 L CB 0.917 42.988 42.059 0.019 0.000 1.191 45 L HN 0.467 nan 8.230 nan 0.000 0.431 46 L N 5.555 126.783 121.223 0.007 0.000 2.296 46 L HA 0.595 4.936 4.340 0.000 0.000 0.286 46 L C -0.764 176.106 176.870 -0.000 0.000 1.023 46 L CA -0.342 54.500 54.840 0.003 0.000 0.812 46 L CB 1.163 43.218 42.059 -0.005 0.000 1.223 46 L HN 0.606 nan 8.230 nan 0.000 0.421 47 K N 3.767 124.168 120.400 0.000 0.000 2.323 47 K HA 0.464 4.784 4.320 0.000 0.000 0.259 47 K C -0.613 175.984 176.600 -0.006 0.000 0.947 47 K CA -0.277 56.009 56.287 -0.002 0.000 0.819 47 K CB 1.449 33.950 32.500 0.001 0.000 1.109 47 K HN 0.727 nan 8.250 nan 0.000 0.429 48 N N 1.227 119.922 118.700 -0.008 0.000 3.039 48 N HA 0.108 4.848 4.740 0.000 0.000 0.188 48 N C 0.658 176.164 175.510 -0.007 0.000 1.310 48 N CA 0.523 53.568 53.050 -0.010 0.000 1.111 48 N CB 0.569 39.048 38.487 -0.014 0.000 1.311 48 N HN 0.478 nan 8.380 nan 0.000 0.490 49 T N -0.798 113.752 114.554 -0.007 0.000 3.038 49 T HA 0.309 4.659 4.350 0.000 0.000 0.244 49 T C -0.290 174.408 174.700 -0.004 0.000 1.016 49 T CA 0.076 62.173 62.100 -0.005 0.000 1.098 49 T CB -0.175 68.690 68.868 -0.005 0.000 0.954 49 T HN 0.041 nan 8.240 nan 0.000 0.469 50 V N 2.075 121.987 119.914 -0.004 0.000 2.435 50 V HA 0.666 4.787 4.120 0.000 0.000 0.290 50 V C -0.073 176.020 176.094 -0.002 0.000 1.030 50 V CA -0.714 61.584 62.300 -0.002 0.000 0.881 50 V CB 1.490 33.313 31.823 -0.001 0.000 0.983 50 V HN 0.385 nan 8.190 nan 0.000 0.445 51 S N 5.543 121.243 115.700 -0.001 0.000 2.580 51 S HA 0.532 5.002 4.470 0.000 0.000 0.274 51 S C -0.494 174.106 174.600 -0.000 0.000 1.329 51 S CA -0.243 57.956 58.200 -0.001 0.000 1.036 51 S CB 0.493 63.693 63.200 -0.000 0.000 0.919 51 S HN 0.993 nan 8.310 nan 0.000 0.515 52 Q N 3.384 123.183 119.800 -0.002 0.000 2.386 52 Q HA 0.429 4.769 4.340 0.000 0.000 0.274 52 Q C -1.423 174.571 176.000 -0.010 0.000 1.011 52 Q CA -0.804 54.998 55.803 -0.001 0.000 0.867 52 Q CB 1.250 29.990 28.738 0.003 0.000 1.409 52 Q HN 0.683 nan 8.270 nan 0.000 0.395 53 M N 3.148 122.737 119.600 -0.019 0.000 2.108 53 M HA 0.417 4.897 4.480 0.000 0.000 0.354 53 M C -1.600 174.659 176.300 -0.069 0.000 1.229 53 M CA -0.662 54.600 55.300 -0.062 0.000 1.081 53 M CB 1.199 33.739 32.600 -0.099 0.000 1.606 53 M HN 0.614 nan 8.290 nan 0.000 0.467 54 V N 6.228 126.096 119.914 -0.077 0.000 2.370 54 V HA 0.279 4.399 4.120 0.000 0.000 0.283 54 V C -0.875 175.174 176.094 -0.076 0.000 1.023 54 V CA -0.661 61.625 62.300 -0.023 0.000 0.857 54 V CB 1.043 32.870 31.823 0.006 0.000 0.985 54 V HN 0.665 nan 8.190 nan 0.000 0.443 55 Y N 3.714 124.039 120.300 0.042 0.000 2.465 55 Y HA 0.101 4.651 4.550 0.000 0.000 0.331 55 Y C 1.596 177.526 175.900 0.049 0.000 1.102 55 Y CA 0.151 58.285 58.100 0.057 0.000 1.358 55 Y CB 0.669 39.157 38.460 0.047 0.000 1.213 55 Y HN 0.589 nan 8.280 nan 0.000 0.525 56 K N 2.518 123.018 120.400 0.167 0.000 2.147 56 K HA -0.180 4.140 4.320 0.000 0.000 0.205 56 K C 2.020 178.687 176.600 0.113 0.000 1.049 56 K CA 1.153 57.496 56.287 0.093 0.000 0.936 56 K CB -0.083 32.438 32.500 0.035 0.000 0.722 56 K HN 0.814 nan 8.250 nan 0.000 0.446 57 A N 1.078 123.999 122.820 0.169 0.000 2.125 57 A HA -0.064 4.257 4.320 0.000 0.000 0.219 57 A C 2.058 179.694 177.584 0.086 0.000 1.156 57 A CA 1.653 53.761 52.037 0.118 0.000 0.671 57 A CB -0.365 18.701 19.000 0.111 0.000 0.794 57 A HN 0.313 nan 8.150 nan 0.000 0.459 58 A N -0.877 122.007 122.820 0.107 0.000 2.308 58 A HA 0.471 4.792 4.320 0.000 0.000 0.217 58 A C 0.601 178.227 177.584 0.069 0.000 1.216 58 A CA -0.228 51.856 52.037 0.080 0.000 0.864 58 A CB -0.188 18.868 19.000 0.093 0.000 0.902 58 A HN 0.405 nan 8.150 nan 0.000 0.499 59 I N 0.920 121.529 120.570 0.064 0.000 2.365 59 I HA 0.118 4.288 4.170 0.000 0.000 0.291 59 I C 1.598 177.744 176.117 0.048 0.000 1.004 59 I CA -0.072 61.261 61.300 0.055 0.000 1.311 59 I CB 1.897 39.919 38.000 0.038 0.000 1.401 59 I HN 0.347 nan 8.210 nan 0.000 0.491 60 S N 3.135 118.873 115.700 0.064 0.000 2.371 60 S HA 0.051 4.521 4.470 0.000 0.000 0.219 60 S C 0.803 175.424 174.600 0.034 0.000 1.040 60 S CA 0.289 58.517 58.200 0.047 0.000 0.958 60 S CB 0.403 63.635 63.200 0.054 0.000 0.860 60 S HN 0.695 nan 8.310 nan 0.000 0.487 61 T N 0.494 115.092 114.554 0.073 0.000 2.889 61 T HA 0.582 4.932 4.350 0.000 0.000 0.315 61 T C -2.039 172.740 174.700 0.132 0.000 1.291 61 T CA -0.604 61.531 62.100 0.058 0.000 1.028 61 T CB 1.880 70.751 68.868 0.006 0.000 1.235 61 T HN 0.136 nan 8.240 nan 0.000 0.491 62 V N 4.242 124.215 119.914 0.099 0.000 2.384 62 V HA 0.602 4.722 4.120 0.000 0.000 0.287 62 V C -0.389 175.813 176.094 0.180 0.000 1.020 62 V CA -0.612 61.776 62.300 0.146 0.000 0.850 62 V CB 1.567 33.477 31.823 0.145 0.000 0.987 62 V HN 0.769 nan 8.190 nan 0.000 0.436 63 V N 7.216 127.247 119.914 0.195 0.000 2.350 63 V HA 0.388 4.508 4.120 0.000 0.000 0.285 63 V C -2.439 173.732 176.094 0.128 0.000 1.014 63 V CA -2.004 60.401 62.300 0.175 0.000 0.831 63 V CB 1.608 33.557 31.823 0.209 0.000 1.000 63 V HN 0.701 nan 8.190 nan 0.000 0.433 64 P HA 0.162 nan 4.420 nan 0.000 0.271 64 P C 1.062 178.386 177.300 0.041 0.000 1.218 64 P CA -0.097 63.028 63.100 0.042 0.000 0.780 64 P CB 0.891 32.595 31.700 0.006 0.000 0.901 65 S N 2.809 118.522 115.700 0.021 0.000 2.383 65 S HA -0.169 4.301 4.470 0.000 0.000 0.229 65 S C 0.728 175.339 174.600 0.018 0.000 1.030 65 S CA 0.803 59.015 58.200 0.021 0.000 1.002 65 S CB -0.590 62.616 63.200 0.009 0.000 0.829 65 S HN 0.588 nan 8.310 nan 0.000 0.467 66 R N 0.518 121.024 120.500 0.008 0.000 2.888 66 R HA 0.778 5.118 4.340 0.000 0.000 0.266 66 R C -3.548 172.756 176.300 0.008 0.000 1.020 66 R CA -2.442 53.663 56.100 0.008 0.000 0.963 66 R CB -0.957 29.343 30.300 0.001 0.000 1.197 66 R HN -0.091 nan 8.270 nan 0.000 0.481 67 P HA 0.030 nan 4.420 nan 0.000 0.265 67 P C -0.947 176.355 177.300 0.003 0.000 1.187 67 P CA -0.233 62.877 63.100 0.017 0.000 0.766 67 P CB 0.523 32.232 31.700 0.015 0.000 0.820 68 V N 5.111 125.029 119.914 0.007 0.000 2.487 68 V HA 0.317 4.437 4.120 0.000 0.000 0.298 68 V C 0.186 176.281 176.094 0.000 0.000 1.028 68 V CA -0.769 61.516 62.300 -0.026 0.000 0.860 68 V CB 1.839 33.598 31.823 -0.107 0.000 0.991 68 V HN 0.420 nan 8.190 nan 0.000 0.427 69 R N 3.964 124.459 120.500 -0.009 0.000 2.216 69 R HA 0.395 4.735 4.340 0.000 0.000 0.332 69 R C -0.832 175.473 176.300 0.008 0.000 1.056 69 R CA -0.652 55.452 56.100 0.006 0.000 0.901 69 R CB 1.054 31.355 30.300 0.002 0.000 1.039 69 R HN 0.420 nan 8.270 nan 0.000 0.456 70 L N 6.067 127.310 121.223 0.034 0.000 2.255 70 L HA 0.356 4.696 4.340 0.000 0.000 0.289 70 L C -1.718 175.171 176.870 0.032 0.000 1.046 70 L CA -1.596 53.270 54.840 0.044 0.000 0.816 70 L CB 0.614 42.726 42.059 0.089 0.000 1.197 70 L HN 0.489 nan 8.230 nan 0.000 0.427 71 P HA 0.000 nan 4.420 nan 0.000 0.000 71 P CA 0.000 63.110 63.100 0.017 0.000 0.000 71 P CB 0.000 31.708 31.700 0.013 0.000 0.000