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 3inz_1_C DATA FIRST_RESID 5 DATA SEQUENCE HSLQDPYLNT LRKERVPVSI YLVNGIKLQG QIESFDQFVI LLKNTVSQMV DATA SEQUENCE YKTAISTVVP SRPVRL 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 5 H HA 0.000 nan 4.556 nan 0.000 0.296 5 H C 0.000 175.341 175.328 0.021 0.000 0.993 5 H CA 0.000 56.057 56.048 0.015 0.000 1.023 5 H CB 0.000 29.764 29.762 0.004 0.000 1.292 6 S N 1.041 116.462 115.700 -0.465 0.000 2.442 6 S HA -0.066 4.405 4.470 0.002 0.000 0.236 6 S C 1.784 176.280 174.600 -0.172 0.000 1.007 6 S CA 1.887 59.966 58.200 -0.201 0.000 0.965 6 S CB -0.187 62.944 63.200 -0.116 0.000 0.773 6 S HN 0.376 nan 8.310 nan 0.000 0.504 7 L N 0.515 121.587 121.223 -0.253 0.000 2.433 7 L HA 0.373 4.714 4.340 0.002 0.000 0.200 7 L C 2.513 179.332 176.870 -0.084 0.000 1.059 7 L CA 1.158 55.912 54.840 -0.143 0.000 0.835 7 L CB -1.070 40.881 42.059 -0.180 0.000 1.076 7 L HN 0.319 nan 8.230 nan 0.000 0.481 8 Q N -0.241 119.487 119.800 -0.119 0.000 2.061 8 Q HA -0.243 4.098 4.340 0.002 0.000 0.204 8 Q C 1.493 177.485 176.000 -0.013 0.000 0.984 8 Q CA 2.421 58.184 55.803 -0.066 0.000 0.846 8 Q CB -0.004 28.700 28.738 -0.058 0.000 0.902 8 Q HN 0.543 nan 8.270 nan 0.000 0.421 9 D N -0.115 120.309 120.400 0.041 0.000 2.097 9 D HA -0.096 4.546 4.640 0.002 0.000 0.197 9 D C -0.880 175.496 176.300 0.126 0.000 0.984 9 D CA 1.198 55.286 54.000 0.146 0.000 0.826 9 D CB -1.444 39.476 40.800 0.200 0.000 0.973 9 D HN 0.361 nan 8.370 nan 0.000 0.460 10 P HA -0.114 nan 4.420 nan 0.000 0.220 10 P C 1.269 178.609 177.300 0.066 0.000 1.148 10 P CA 0.867 64.014 63.100 0.079 0.000 0.803 10 P CB -0.065 31.670 31.700 0.058 0.000 0.782 11 Y N 0.450 120.707 120.300 -0.071 0.000 2.153 11 Y HA -0.124 4.428 4.550 0.003 0.000 0.289 11 Y C 2.135 177.948 175.900 -0.144 0.000 1.127 11 Y CA 1.491 59.534 58.100 -0.094 0.000 1.131 11 Y CB -0.950 37.448 38.460 -0.103 0.000 0.995 11 Y HN -0.257 nan 8.280 nan 0.000 0.505 12 L N 0.116 121.261 121.223 -0.130 0.000 2.083 12 L HA -0.264 4.077 4.340 0.002 0.000 0.209 12 L C 2.238 178.943 176.870 -0.276 0.000 1.083 12 L CA 1.321 55.899 54.840 -0.437 0.000 0.752 12 L CB -0.724 40.654 42.059 -1.135 0.000 0.899 12 L HN 0.307 nan 8.230 nan 0.000 0.433 13 N N -0.351 118.327 118.700 -0.037 0.000 2.166 13 N HA -0.146 4.596 4.740 0.002 0.000 0.186 13 N C 1.805 177.339 175.510 0.041 0.000 1.019 13 N CA 1.850 55.010 53.050 0.183 0.000 0.856 13 N CB -0.149 38.474 38.487 0.226 0.000 0.993 13 N HN 0.299 nan 8.380 nan 0.000 0.426 14 T N 1.858 116.381 114.554 -0.051 0.000 2.737 14 T HA 0.006 4.357 4.350 0.002 0.000 0.265 14 T C 2.163 176.791 174.700 -0.120 0.000 1.038 14 T CA 0.573 62.620 62.100 -0.088 0.000 1.144 14 T CB -0.195 68.593 68.868 -0.134 0.000 0.866 14 T HN 0.149 nan 8.240 nan 0.000 0.434 15 L N 0.635 121.739 121.223 -0.200 0.000 2.042 15 L HA -0.136 4.205 4.340 0.002 0.000 0.210 15 L C 2.863 179.685 176.870 -0.080 0.000 1.076 15 L CA 1.479 56.213 54.840 -0.177 0.000 0.749 15 L CB -0.539 41.378 42.059 -0.236 0.000 0.893 15 L HN 0.184 nan 8.230 nan 0.000 0.432 16 R N 0.733 121.214 120.500 -0.030 0.000 2.062 16 R HA -0.170 4.172 4.340 0.002 0.000 0.231 16 R C 2.335 178.646 176.300 0.019 0.000 1.136 16 R CA 1.539 57.659 56.100 0.035 0.000 0.948 16 R CB -0.046 30.341 30.300 0.145 0.000 0.845 16 R HN 0.257 nan 8.270 nan 0.000 0.430 17 K N 0.200 120.610 120.400 0.016 0.000 2.097 17 K HA -0.128 4.194 4.320 0.002 0.000 0.206 17 K C 1.664 178.259 176.600 -0.010 0.000 1.049 17 K CA 1.643 57.934 56.287 0.006 0.000 0.933 17 K CB 0.042 32.546 32.500 0.007 0.000 0.717 17 K HN 0.373 nan 8.250 nan 0.000 0.442 18 E N 0.504 120.688 120.200 -0.025 0.000 2.489 18 E HA 0.035 4.386 4.350 0.002 0.000 0.193 18 E C -0.580 176.003 176.600 -0.029 0.000 1.057 18 E CA -0.139 56.243 56.400 -0.030 0.000 0.866 18 E CB 0.214 29.887 29.700 -0.045 0.000 0.916 18 E HN 0.175 nan 8.360 nan 0.000 0.500 19 R N -0.103 120.382 120.500 -0.025 0.000 3.416 19 R HA -0.152 4.190 4.340 0.002 0.000 0.263 19 R C -0.594 175.689 176.300 -0.028 0.000 1.053 19 R CA 0.167 56.255 56.100 -0.021 0.000 0.705 19 R CB -2.641 27.651 30.300 -0.014 0.000 1.124 19 R HN -0.031 nan 8.270 nan 0.000 0.444 20 V N 1.607 121.495 119.914 -0.043 0.000 2.455 20 V HA 0.165 4.287 4.120 0.002 0.000 0.273 20 V C -1.467 174.603 176.094 -0.040 0.000 1.045 20 V CA -1.542 60.730 62.300 -0.047 0.000 0.976 20 V CB 1.054 32.834 31.823 -0.072 0.000 0.993 20 V HN 0.047 nan 8.190 nan 0.000 0.475 21 P HA 0.143 nan 4.420 nan 0.000 0.264 21 P C -0.485 176.800 177.300 -0.026 0.000 1.193 21 P CA 0.323 63.408 63.100 -0.025 0.000 0.763 21 P CB 0.549 32.238 31.700 -0.019 0.000 0.810 22 V N 0.618 120.516 119.914 -0.028 0.000 2.960 22 V HA 0.730 4.852 4.120 0.002 0.000 0.315 22 V C -0.375 175.698 176.094 -0.035 0.000 1.087 22 V CA -0.788 61.499 62.300 -0.020 0.000 0.982 22 V CB 2.312 34.123 31.823 -0.019 0.000 1.039 22 V HN 0.317 nan 8.190 nan 0.000 0.437 23 S N 3.017 118.699 115.700 -0.029 0.000 2.451 23 S HA 0.738 5.209 4.470 0.002 0.000 0.301 23 S C -0.424 174.109 174.600 -0.111 0.000 1.116 23 S CA -0.418 57.706 58.200 -0.126 0.000 1.093 23 S CB 0.985 64.084 63.200 -0.167 0.000 1.017 23 S HN 0.668 nan 8.310 nan 0.000 0.482 24 I N 3.343 123.805 120.570 -0.181 0.000 2.382 24 I HA 0.327 4.498 4.170 0.002 0.000 0.286 24 I C -1.263 174.748 176.117 -0.176 0.000 1.002 24 I CA -0.657 60.594 61.300 -0.081 0.000 1.135 24 I CB 1.009 38.990 38.000 -0.031 0.000 1.288 24 I HN 0.580 nan 8.210 nan 0.000 0.448 25 Y N 6.169 126.479 120.300 0.018 0.000 2.320 25 Y HA 0.454 5.005 4.550 0.002 0.000 0.334 25 Y C 0.336 176.249 175.900 0.021 0.000 1.055 25 Y CA -0.412 57.699 58.100 0.017 0.000 1.143 25 Y CB 1.095 39.563 38.460 0.013 0.000 1.193 25 Y HN 0.345 nan 8.280 nan 0.000 0.477 26 L N 2.931 124.241 121.223 0.145 0.000 2.454 26 L HA 0.229 4.570 4.340 0.002 0.000 0.256 26 L C 1.452 178.383 176.870 0.102 0.000 1.136 26 L CA -0.732 54.170 54.840 0.103 0.000 0.804 26 L CB 0.772 42.873 42.059 0.071 0.000 1.181 26 L HN 0.611 nan 8.230 nan 0.000 0.469 27 V N -1.470 118.490 119.914 0.076 0.000 2.720 27 V HA -0.186 3.936 4.120 0.002 0.000 0.256 27 V C 1.703 177.828 176.094 0.052 0.000 1.082 27 V CA 1.666 64.001 62.300 0.059 0.000 1.101 27 V CB -1.101 30.750 31.823 0.046 0.000 0.693 27 V HN 1.044 nan 8.190 nan 0.000 0.479 28 N N 1.333 120.065 118.700 0.054 0.000 2.467 28 N HA 0.175 4.917 4.740 0.002 0.000 0.184 28 N C 1.510 177.055 175.510 0.058 0.000 1.106 28 N CA 1.198 54.276 53.050 0.047 0.000 0.892 28 N CB 0.481 38.991 38.487 0.038 0.000 0.969 28 N HN 0.879 nan 8.380 nan 0.000 0.454 29 G N -0.157 108.695 108.800 0.087 0.000 2.194 29 G HA2 -0.203 3.759 3.960 0.002 0.000 0.236 29 G HA3 -0.203 3.759 3.960 0.002 0.000 0.236 29 G C -0.138 174.853 174.900 0.152 0.000 0.987 29 G CA 0.020 45.192 45.100 0.120 0.000 0.635 29 G HN 0.258 nan 8.290 nan 0.000 0.520 30 I N 1.443 122.071 120.570 0.095 0.000 2.648 30 I HA 0.217 4.389 4.170 0.002 0.000 0.284 30 I C 0.811 176.933 176.117 0.009 0.000 1.153 30 I CA 0.201 61.533 61.300 0.053 0.000 1.426 30 I CB 1.191 39.208 38.000 0.027 0.000 1.381 30 I HN 0.198 nan 8.210 nan 0.000 0.571 31 K N 7.249 127.602 120.400 -0.078 0.000 2.240 31 K HA 0.523 4.844 4.320 0.002 0.000 0.271 31 K C -1.155 175.316 176.600 -0.216 0.000 1.018 31 K CA -0.557 55.538 56.287 -0.319 0.000 0.874 31 K CB 0.868 33.134 32.500 -0.389 0.000 1.098 31 K HN 0.480 nan 8.250 nan 0.000 0.458 32 L N 3.463 124.554 121.223 -0.221 0.000 2.344 32 L HA 0.443 4.784 4.340 0.002 0.000 0.272 32 L C -0.127 176.654 176.870 -0.148 0.000 1.035 32 L CA -0.870 53.891 54.840 -0.131 0.000 0.807 32 L CB 1.761 43.774 42.059 -0.078 0.000 1.237 32 L HN 0.626 nan 8.230 nan 0.000 0.442 33 Q N 0.644 120.387 119.800 -0.095 0.000 2.359 33 Q HA 0.756 5.097 4.340 0.002 0.000 0.274 33 Q C -0.539 175.432 176.000 -0.048 0.000 1.074 33 Q CA -0.654 55.102 55.803 -0.079 0.000 0.810 33 Q CB 3.163 31.857 28.738 -0.073 0.000 1.342 33 Q HN 0.874 nan 8.270 nan 0.000 0.427 34 G N 0.952 109.729 108.800 -0.039 0.000 2.336 34 G HA2 0.154 4.115 3.960 0.002 0.000 0.286 34 G HA3 0.154 4.115 3.960 0.002 0.000 0.286 34 G C -1.857 173.029 174.900 -0.022 0.000 1.269 34 G CA -0.741 44.344 45.100 -0.026 0.000 0.873 34 G HN 0.402 nan 8.290 nan 0.000 0.494 35 Q N -0.393 119.398 119.800 -0.015 0.000 2.312 35 Q HA 0.594 4.935 4.340 0.002 0.000 0.263 35 Q C -0.341 175.658 176.000 -0.003 0.000 0.995 35 Q CA -0.718 55.078 55.803 -0.013 0.000 0.853 35 Q CB 2.774 31.506 28.738 -0.010 0.000 1.300 35 Q HN 0.469 nan 8.270 nan 0.000 0.448 36 I N 2.280 122.849 120.570 -0.001 0.000 2.505 36 I HA -0.061 4.111 4.170 0.002 0.000 0.287 36 I C 1.204 177.353 176.117 0.053 0.000 1.104 36 I CA 0.477 61.792 61.300 0.025 0.000 1.387 36 I CB 0.609 38.615 38.000 0.011 0.000 1.404 36 I HN 0.827 nan 8.210 nan 0.000 0.528 37 E N 4.206 124.441 120.200 0.059 0.000 2.127 37 E HA -0.009 4.342 4.350 0.002 0.000 0.191 37 E C 0.184 176.827 176.600 0.072 0.000 0.964 37 E CA 0.435 56.865 56.400 0.049 0.000 0.832 37 E CB 0.513 30.229 29.700 0.027 0.000 0.790 37 E HN 0.784 nan 8.360 nan 0.000 0.465 38 S N -1.422 114.344 115.700 0.110 0.000 2.636 38 S HA 0.549 5.021 4.470 0.002 0.000 0.266 38 S C -1.099 173.630 174.600 0.216 0.000 1.147 38 S CA -0.919 57.337 58.200 0.094 0.000 0.815 38 S CB 1.202 64.389 63.200 -0.021 0.000 1.119 38 S HN 0.252 nan 8.310 nan 0.000 0.470 39 F N -0.852 119.088 119.950 -0.016 0.000 2.719 39 F HA 0.864 5.392 4.527 0.001 0.000 0.309 39 F C -1.305 174.484 175.800 -0.019 0.000 1.138 39 F CA -0.695 57.294 58.000 -0.018 0.000 0.943 39 F CB 0.571 39.564 39.000 -0.012 0.000 1.304 39 F HN 0.836 nan 8.300 nan 0.000 0.445 40 D N -0.064 120.373 120.400 0.062 0.000 2.989 40 D HA 0.208 4.849 4.640 0.002 0.000 0.284 40 D C 0.599 176.911 176.300 0.021 0.000 1.212 40 D CA -0.150 53.831 54.000 -0.033 0.000 1.055 40 D CB 0.354 41.134 40.800 -0.034 0.000 1.351 40 D HN 0.739 nan 8.370 nan 0.000 0.611 41 Q N -1.456 118.246 119.800 -0.163 0.000 2.226 41 Q HA -0.063 4.278 4.340 0.002 0.000 0.204 41 Q C 0.700 176.368 176.000 -0.553 0.000 0.975 41 Q CA 1.607 57.136 55.803 -0.457 0.000 0.866 41 Q CB -0.097 28.120 28.738 -0.869 0.000 0.915 41 Q HN 0.469 nan 8.270 nan 0.000 0.440 42 F N -1.319 118.677 119.950 0.077 0.000 2.667 42 F HA 0.190 4.719 4.527 0.003 0.000 0.288 42 F C 0.492 176.305 175.800 0.022 0.000 1.086 42 F CA -0.244 57.803 58.000 0.077 0.000 1.297 42 F CB 0.757 39.812 39.000 0.092 0.000 1.059 42 F HN -0.060 nan 8.300 nan 0.000 0.624 43 V N -1.304 118.684 119.914 0.124 0.000 3.102 43 V HA 0.664 4.785 4.120 0.002 0.000 0.312 43 V C -0.749 175.377 176.094 0.054 0.000 1.135 43 V CA -1.329 60.954 62.300 -0.029 0.000 1.022 43 V CB 2.786 34.466 31.823 -0.239 0.000 1.056 43 V HN -0.003 nan 8.190 nan 0.000 0.436 44 I N 2.255 122.840 120.570 0.025 0.000 2.465 44 I HA 0.463 4.634 4.170 0.002 0.000 0.291 44 I C -0.811 175.323 176.117 0.028 0.000 1.014 44 I CA -0.606 60.741 61.300 0.078 0.000 1.093 44 I CB 2.079 40.111 38.000 0.053 0.000 1.267 44 I HN 0.478 nan 8.210 nan 0.000 0.431 45 L N 6.530 127.782 121.223 0.049 0.000 2.264 45 L HA 0.424 4.766 4.340 0.002 0.000 0.289 45 L C -0.798 176.087 176.870 0.025 0.000 1.044 45 L CA -0.595 54.257 54.840 0.019 0.000 0.807 45 L CB 1.404 43.472 42.059 0.015 0.000 1.192 45 L HN 0.378 nan 8.230 nan 0.000 0.425 46 L N 4.879 126.107 121.223 0.010 0.000 2.305 46 L HA 0.441 4.782 4.340 0.002 0.000 0.284 46 L C -0.349 176.522 176.870 0.000 0.000 1.013 46 L CA -0.437 54.405 54.840 0.004 0.000 0.819 46 L CB 1.273 43.330 42.059 -0.004 0.000 1.227 46 L HN 0.338 nan 8.230 nan 0.000 0.417 47 K N 3.919 124.319 120.400 0.000 0.000 2.211 47 K HA 0.537 4.859 4.320 0.002 0.000 0.275 47 K C -0.563 176.034 176.600 -0.006 0.000 1.024 47 K CA -0.017 56.269 56.287 -0.002 0.000 0.887 47 K CB 1.021 33.521 32.500 0.001 0.000 1.084 47 K HN 0.706 nan 8.250 nan 0.000 0.463 48 N N 0.133 118.829 118.700 -0.006 0.000 2.611 48 N HA 0.038 4.780 4.740 0.002 0.000 0.180 48 N C 0.519 176.026 175.510 -0.005 0.000 1.769 48 N CA 1.138 54.184 53.050 -0.007 0.000 1.349 48 N CB -0.034 38.448 38.487 -0.010 0.000 0.860 48 N HN 0.599 nan 8.380 nan 0.000 0.711 49 T N -0.746 113.806 114.554 -0.004 0.000 2.821 49 T HA 0.075 4.427 4.350 0.002 0.000 0.267 49 T C 1.068 175.768 174.700 -0.001 0.000 1.046 49 T CA 1.423 63.522 62.100 -0.003 0.000 1.139 49 T CB -0.623 68.243 68.868 -0.002 0.000 0.871 49 T HN 0.230 nan 8.240 nan 0.000 0.454 50 V N -1.850 118.063 119.914 -0.001 0.000 3.074 50 V HA 0.780 4.901 4.120 0.002 0.000 0.314 50 V C -0.343 175.751 176.094 0.000 0.000 1.117 50 V CA -1.172 61.129 62.300 0.000 0.000 1.014 50 V CB 1.861 33.685 31.823 0.002 0.000 1.057 50 V HN 0.166 nan 8.190 nan 0.000 0.438 51 S N 2.178 117.879 115.700 0.001 0.000 2.430 51 S HA 0.418 4.889 4.470 0.002 0.000 0.289 51 S C -0.186 174.415 174.600 0.001 0.000 1.143 51 S CA -0.560 57.641 58.200 0.001 0.000 1.067 51 S CB 0.046 63.246 63.200 0.001 0.000 0.964 51 S HN 1.031 nan 8.310 nan 0.000 0.485 52 Q N 4.211 124.011 119.800 0.001 0.000 2.235 52 Q HA 0.566 4.908 4.340 0.002 0.000 0.256 52 Q C -0.565 175.431 176.000 -0.005 0.000 0.951 52 Q CA -0.854 54.951 55.803 0.003 0.000 0.890 52 Q CB 1.429 30.171 28.738 0.008 0.000 1.279 52 Q HN 0.691 nan 8.270 nan 0.000 0.444 53 M N 3.070 122.663 119.600 -0.012 0.000 2.129 53 M HA 0.399 4.880 4.480 0.002 0.000 0.348 53 M C -1.751 174.511 176.300 -0.063 0.000 1.116 53 M CA -0.783 54.481 55.300 -0.060 0.000 1.022 53 M CB 1.380 33.922 32.600 -0.097 0.000 1.599 53 M HN 0.603 nan 8.290 nan 0.000 0.449 54 V N 5.887 125.758 119.914 -0.073 0.000 2.417 54 V HA 0.332 4.453 4.120 0.002 0.000 0.291 54 V C -0.990 175.077 176.094 -0.044 0.000 1.024 54 V CA -0.639 61.659 62.300 -0.003 0.000 0.861 54 V CB 1.199 33.037 31.823 0.024 0.000 0.985 54 V HN 0.700 nan 8.190 nan 0.000 0.436 55 Y N 3.403 123.742 120.300 0.065 0.000 2.335 55 Y HA 0.197 4.748 4.550 0.002 0.000 0.331 55 Y C 1.555 177.507 175.900 0.087 0.000 1.094 55 Y CA -0.018 58.134 58.100 0.086 0.000 1.253 55 Y CB 1.004 39.506 38.460 0.069 0.000 1.203 55 Y HN 0.580 nan 8.280 nan 0.000 0.508 56 K N 0.474 121.007 120.400 0.223 0.000 2.209 56 K HA -0.142 4.179 4.320 0.002 0.000 0.204 56 K C 1.862 178.556 176.600 0.155 0.000 1.048 56 K CA 1.667 58.046 56.287 0.154 0.000 0.940 56 K CB -0.130 32.447 32.500 0.128 0.000 0.729 56 K HN 0.827 nan 8.250 nan 0.000 0.451 57 T N -1.020 113.654 114.554 0.200 0.000 2.897 57 T HA -0.111 4.240 4.350 0.002 0.000 0.271 57 T C 1.822 176.586 174.700 0.108 0.000 1.084 57 T CA 1.177 63.363 62.100 0.143 0.000 1.123 57 T CB -0.146 68.801 68.868 0.133 0.000 0.865 57 T HN 0.167 nan 8.240 nan 0.000 0.496 58 A N 0.411 123.308 122.820 0.129 0.000 2.308 58 A HA 0.518 4.839 4.320 0.002 0.000 0.217 58 A C 0.862 178.500 177.584 0.091 0.000 1.216 58 A CA -0.442 51.655 52.037 0.100 0.000 0.864 58 A CB -0.199 18.868 19.000 0.112 0.000 0.902 58 A HN 0.597 nan 8.150 nan 0.000 0.499 59 I N -0.007 120.618 120.570 0.092 0.000 2.396 59 I HA 0.170 4.341 4.170 0.002 0.000 0.292 59 I C 1.117 177.278 176.117 0.072 0.000 0.999 59 I CA -0.339 61.010 61.300 0.082 0.000 1.310 59 I CB 1.785 39.828 38.000 0.073 0.000 1.404 59 I HN 0.077 nan 8.210 nan 0.000 0.496 60 S N 2.771 118.522 115.700 0.085 0.000 2.339 60 S HA 0.054 4.525 4.470 0.002 0.000 0.213 60 S C 0.572 175.206 174.600 0.058 0.000 1.033 60 S CA 0.806 59.045 58.200 0.066 0.000 0.950 60 S CB 0.301 63.546 63.200 0.075 0.000 0.893 60 S HN 0.867 nan 8.310 nan 0.000 0.492 61 T N -0.696 113.921 114.554 0.105 0.000 2.916 61 T HA 0.688 5.039 4.350 0.002 0.000 0.305 61 T C -1.168 173.624 174.700 0.154 0.000 1.119 61 T CA -0.754 61.403 62.100 0.094 0.000 1.008 61 T CB 1.780 70.685 68.868 0.063 0.000 1.129 61 T HN -0.088 nan 8.240 nan 0.000 0.480 62 V N 2.243 122.227 119.914 0.116 0.000 2.384 62 V HA 0.611 4.732 4.120 0.002 0.000 0.287 62 V C -0.511 175.687 176.094 0.173 0.000 1.020 62 V CA -0.708 61.676 62.300 0.140 0.000 0.850 62 V CB 1.595 33.499 31.823 0.135 0.000 0.987 62 V HN 0.889 nan 8.190 nan 0.000 0.436 63 V N 7.332 127.351 119.914 0.175 0.000 2.349 63 V HA 0.367 4.489 4.120 0.002 0.000 0.284 63 V C -2.455 173.705 176.094 0.110 0.000 1.014 63 V CA -1.874 60.525 62.300 0.166 0.000 0.826 63 V CB 1.645 33.603 31.823 0.225 0.000 1.009 63 V HN 0.709 nan 8.190 nan 0.000 0.431 64 P HA 0.136 nan 4.420 nan 0.000 0.271 64 P C 0.968 178.285 177.300 0.027 0.000 1.218 64 P CA -0.070 63.045 63.100 0.025 0.000 0.780 64 P CB 0.781 32.472 31.700 -0.016 0.000 0.901 65 S N 2.475 118.180 115.700 0.008 0.000 2.515 65 S HA -0.064 4.408 4.470 0.002 0.000 0.231 65 S C 0.647 175.252 174.600 0.007 0.000 0.987 65 S CA 0.233 58.440 58.200 0.011 0.000 0.936 65 S CB -0.522 62.678 63.200 0.000 0.000 0.766 65 S HN 0.624 nan 8.310 nan 0.000 0.528 66 R N -0.666 119.833 120.500 -0.001 0.000 2.710 66 R HA 0.567 4.908 4.340 0.002 0.000 0.270 66 R C -3.659 172.637 176.300 -0.008 0.000 1.021 66 R CA -2.033 54.065 56.100 -0.003 0.000 0.889 66 R CB -0.338 29.956 30.300 -0.010 0.000 1.243 66 R HN -0.121 nan 8.270 nan 0.000 0.464 67 P HA -0.024 nan 4.420 nan 0.000 0.260 67 P C -0.666 176.622 177.300 -0.019 0.000 1.172 67 P CA -0.171 62.929 63.100 -0.000 0.000 0.760 67 P CB 0.618 32.320 31.700 0.002 0.000 0.773 68 V N 1.856 121.754 119.914 -0.026 0.000 2.709 68 V HA 0.795 4.917 4.120 0.002 0.000 0.308 68 V C -0.513 175.562 176.094 -0.033 0.000 1.062 68 V CA -1.021 61.241 62.300 -0.063 0.000 0.901 68 V CB 2.490 34.218 31.823 -0.158 0.000 1.003 68 V HN 0.528 nan 8.190 nan 0.000 0.425 69 R N 5.621 126.103 120.500 -0.031 0.000 2.494 69 R HA 0.771 5.112 4.340 0.002 0.000 0.305 69 R C -1.016 175.278 176.300 -0.010 0.000 0.959 69 R CA -0.589 55.508 56.100 -0.005 0.000 0.864 69 R CB 1.759 32.058 30.300 -0.001 0.000 1.159 69 R HN 1.095 nan 8.270 nan 0.000 0.446 70 L N 0.000 121.233 121.223 0.016 0.000 2.949 70 L HA 0.000 4.341 4.340 0.002 0.000 0.249 70 L CA 0.000 54.851 54.840 0.018 0.000 0.813 70 L CB 0.000 42.092 42.059 0.055 0.000 0.961 70 L HN 0.000 nan 8.230 nan 0.000 0.502