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_D DATA FIRST_RESID 5 DATA SEQUENCE HSLQDPYLNT LRKERVPVSI YLVNGIKLQG QIESFDQFVI LLKNTVSQMV DATA SEQUENCE YKTAISTVVP SRPVRLP 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 0.000 175.330 175.328 0.004 0.000 0.993 5 H CA 0.000 56.043 56.048 -0.008 0.000 1.023 5 H CB 0.000 29.750 29.762 -0.020 0.000 1.292 6 S N 3.208 118.818 115.700 -0.150 0.000 2.414 6 S HA -0.229 4.241 4.470 0.001 0.000 0.238 6 S C 1.539 176.192 174.600 0.087 0.000 1.055 6 S CA 2.318 60.485 58.200 -0.055 0.000 1.174 6 S CB -0.094 63.025 63.200 -0.135 0.000 1.087 6 S HN 0.595 nan 8.310 nan 0.000 0.428 7 L N 0.069 121.372 121.223 0.133 0.000 2.253 7 L HA 0.122 4.462 4.340 0.001 0.000 0.205 7 L C 2.835 179.835 176.870 0.216 0.000 1.078 7 L CA 0.594 55.536 54.840 0.170 0.000 0.805 7 L CB -0.579 41.531 42.059 0.085 0.000 0.963 7 L HN 0.343 nan 8.230 nan 0.000 0.459 8 Q N 0.392 120.370 119.800 0.296 0.000 2.096 8 Q HA -0.223 4.117 4.340 0.001 0.000 0.204 8 Q C 1.674 177.638 176.000 -0.060 0.000 0.982 8 Q CA 1.812 57.511 55.803 -0.173 0.000 0.850 8 Q CB 0.060 28.282 28.738 -0.860 0.000 0.901 8 Q HN 0.461 nan 8.270 nan 0.000 0.422 9 D N -0.489 119.961 120.400 0.083 0.000 2.084 9 D HA -0.101 4.539 4.640 0.001 0.000 0.196 9 D C -0.900 175.496 176.300 0.159 0.000 0.985 9 D CA 1.092 55.190 54.000 0.164 0.000 0.826 9 D CB -1.535 39.409 40.800 0.239 0.000 0.978 9 D HN 0.231 nan 8.370 nan 0.000 0.456 10 P HA -0.139 nan 4.420 nan 0.000 0.217 10 P C 1.440 178.801 177.300 0.102 0.000 1.150 10 P CA 0.966 64.139 63.100 0.122 0.000 0.832 10 P CB -0.135 31.630 31.700 0.109 0.000 0.787 11 Y N 0.368 120.647 120.300 -0.035 0.000 2.114 11 Y HA -0.173 4.378 4.550 0.002 0.000 0.284 11 Y C 2.123 177.943 175.900 -0.132 0.000 1.143 11 Y CA 1.553 59.612 58.100 -0.069 0.000 1.135 11 Y CB -0.953 37.463 38.460 -0.073 0.000 0.980 11 Y HN -0.235 nan 8.280 nan 0.000 0.499 12 L N -0.050 121.114 121.223 -0.097 0.000 2.093 12 L HA -0.229 4.112 4.340 0.001 0.000 0.208 12 L C 2.181 178.918 176.870 -0.221 0.000 1.085 12 L CA 1.468 56.064 54.840 -0.407 0.000 0.755 12 L CB -0.655 40.700 42.059 -1.173 0.000 0.904 12 L HN 0.242 nan 8.230 nan 0.000 0.435 13 N N -0.463 118.252 118.700 0.026 0.000 2.166 13 N HA -0.150 4.591 4.740 0.001 0.000 0.186 13 N C 1.756 177.304 175.510 0.062 0.000 1.019 13 N CA 1.660 54.843 53.050 0.221 0.000 0.856 13 N CB -0.116 38.525 38.487 0.258 0.000 0.993 13 N HN 0.161 nan 8.380 nan 0.000 0.426 14 T N 0.899 115.439 114.554 -0.023 0.000 2.708 14 T HA -0.063 4.287 4.350 0.001 0.000 0.266 14 T C 1.942 176.582 174.700 -0.100 0.000 1.037 14 T CA 0.864 62.923 62.100 -0.068 0.000 1.146 14 T CB -0.313 68.486 68.868 -0.115 0.000 0.865 14 T HN 0.172 nan 8.240 nan 0.000 0.435 15 L N 0.498 121.618 121.223 -0.172 0.000 2.079 15 L HA -0.124 4.217 4.340 0.001 0.000 0.210 15 L C 2.856 179.689 176.870 -0.062 0.000 1.081 15 L CA 1.445 56.193 54.840 -0.153 0.000 0.752 15 L CB -0.508 41.426 42.059 -0.208 0.000 0.896 15 L HN 0.190 nan 8.230 nan 0.000 0.433 16 R N 0.699 121.194 120.500 -0.007 0.000 2.057 16 R HA -0.142 4.199 4.340 0.001 0.000 0.229 16 R C 2.328 178.644 176.300 0.027 0.000 1.136 16 R CA 1.311 57.440 56.100 0.048 0.000 0.952 16 R CB -0.006 30.387 30.300 0.156 0.000 0.848 16 R HN 0.212 nan 8.270 nan 0.000 0.430 17 K N 0.318 120.734 120.400 0.026 0.000 2.097 17 K HA -0.130 4.191 4.320 0.001 0.000 0.206 17 K C 1.772 178.369 176.600 -0.004 0.000 1.049 17 K CA 1.767 58.061 56.287 0.013 0.000 0.933 17 K CB 0.039 32.547 32.500 0.014 0.000 0.717 17 K HN 0.354 nan 8.250 nan 0.000 0.442 18 E N 0.271 120.461 120.200 -0.017 0.000 2.478 18 E HA 0.032 4.382 4.350 0.001 0.000 0.194 18 E C -0.346 176.240 176.600 -0.024 0.000 1.045 18 E CA -0.053 56.332 56.400 -0.024 0.000 0.868 18 E CB 0.242 29.919 29.700 -0.038 0.000 0.885 18 E HN 0.165 nan 8.360 nan 0.000 0.505 19 R N 0.048 120.536 120.500 -0.020 0.000 3.531 19 R HA -0.139 4.201 4.340 0.001 0.000 0.280 19 R C -0.601 175.684 176.300 -0.025 0.000 1.130 19 R CA 0.123 56.213 56.100 -0.017 0.000 0.757 19 R CB -2.395 27.898 30.300 -0.011 0.000 1.218 19 R HN -0.030 nan 8.270 nan 0.000 0.454 20 V N 1.680 121.570 119.914 -0.040 0.000 2.521 20 V HA 0.108 4.229 4.120 0.001 0.000 0.286 20 V C -1.485 174.586 176.094 -0.038 0.000 1.034 20 V CA -1.043 61.230 62.300 -0.046 0.000 1.045 20 V CB 0.745 32.523 31.823 -0.073 0.000 0.974 20 V HN 0.013 nan 8.190 nan 0.000 0.480 21 P HA 0.216 nan 4.420 nan 0.000 0.267 21 P C -0.625 176.662 177.300 -0.021 0.000 1.205 21 P CA 0.259 63.346 63.100 -0.022 0.000 0.765 21 P CB 0.652 32.343 31.700 -0.016 0.000 0.828 22 V N 0.222 120.123 119.914 -0.021 0.000 3.078 22 V HA 0.730 4.850 4.120 0.001 0.000 0.311 22 V C -0.573 175.508 176.094 -0.023 0.000 1.138 22 V CA -0.795 61.498 62.300 -0.012 0.000 1.007 22 V CB 2.354 34.169 31.823 -0.014 0.000 1.045 22 V HN 0.312 nan 8.190 nan 0.000 0.432 23 S N 3.012 118.705 115.700 -0.011 0.000 2.475 23 S HA 0.777 5.247 4.470 0.001 0.000 0.298 23 S C -0.463 174.100 174.600 -0.061 0.000 1.119 23 S CA -0.440 57.706 58.200 -0.090 0.000 1.085 23 S CB 1.142 64.271 63.200 -0.118 0.000 1.028 23 S HN 0.687 nan 8.310 nan 0.000 0.489 24 I N 3.214 123.700 120.570 -0.141 0.000 2.382 24 I HA 0.336 4.506 4.170 0.001 0.000 0.286 24 I C -1.285 174.747 176.117 -0.140 0.000 1.002 24 I CA -0.652 60.619 61.300 -0.048 0.000 1.135 24 I CB 1.017 39.004 38.000 -0.020 0.000 1.288 24 I HN 0.570 nan 8.210 nan 0.000 0.448 25 Y N 6.105 126.412 120.300 0.012 0.000 2.320 25 Y HA 0.466 5.016 4.550 0.001 0.000 0.334 25 Y C 0.313 176.221 175.900 0.015 0.000 1.055 25 Y CA -0.438 57.669 58.100 0.012 0.000 1.143 25 Y CB 1.026 39.492 38.460 0.009 0.000 1.193 25 Y HN 0.323 nan 8.280 nan 0.000 0.477 26 L N 2.930 124.239 121.223 0.143 0.000 2.439 26 L HA 0.223 4.564 4.340 0.001 0.000 0.259 26 L C 1.445 178.374 176.870 0.099 0.000 1.129 26 L CA -0.769 54.130 54.840 0.099 0.000 0.803 26 L CB 0.843 42.941 42.059 0.065 0.000 1.161 26 L HN 0.624 nan 8.230 nan 0.000 0.462 27 V N -1.393 118.564 119.914 0.072 0.000 2.828 27 V HA -0.207 3.914 4.120 0.001 0.000 0.260 27 V C 1.369 177.492 176.094 0.049 0.000 1.101 27 V CA 1.825 64.158 62.300 0.055 0.000 1.123 27 V CB -1.236 30.613 31.823 0.043 0.000 0.704 27 V HN 1.034 nan 8.190 nan 0.000 0.493 28 N N 0.563 119.295 118.700 0.052 0.000 2.270 28 N HA 0.347 5.087 4.740 0.001 0.000 0.198 28 N C 1.333 176.876 175.510 0.055 0.000 1.117 28 N CA 0.613 53.689 53.050 0.044 0.000 0.845 28 N CB 0.571 39.079 38.487 0.035 0.000 0.980 28 N HN 0.753 nan 8.380 nan 0.000 0.486 29 G N -0.002 108.848 108.800 0.083 0.000 2.213 29 G HA2 -0.261 3.700 3.960 0.001 0.000 0.236 29 G HA3 -0.261 3.700 3.960 0.001 0.000 0.236 29 G C -0.046 174.937 174.900 0.139 0.000 0.991 29 G CA 0.002 45.171 45.100 0.115 0.000 0.629 29 G HN 0.362 nan 8.290 nan 0.000 0.517 30 I N 1.284 121.904 120.570 0.083 0.000 2.752 30 I HA 0.219 4.390 4.170 0.001 0.000 0.287 30 I C 0.823 176.932 176.117 -0.013 0.000 1.188 30 I CA 0.396 61.719 61.300 0.038 0.000 1.427 30 I CB 0.946 38.956 38.000 0.016 0.000 1.365 30 I HN 0.094 nan 8.210 nan 0.000 0.585 31 K N 7.118 127.452 120.400 -0.110 0.000 2.265 31 K HA 0.531 4.851 4.320 0.001 0.000 0.267 31 K C -1.164 175.296 176.600 -0.234 0.000 0.994 31 K CA -0.555 55.518 56.287 -0.355 0.000 0.860 31 K CB 0.803 33.037 32.500 -0.442 0.000 1.099 31 K HN 0.496 nan 8.250 nan 0.000 0.448 32 L N 3.470 124.556 121.223 -0.229 0.000 2.343 32 L HA 0.431 4.772 4.340 0.001 0.000 0.275 32 L C -0.064 176.712 176.870 -0.156 0.000 1.056 32 L CA -0.838 53.919 54.840 -0.138 0.000 0.804 32 L CB 1.652 43.660 42.059 -0.085 0.000 1.203 32 L HN 0.621 nan 8.230 nan 0.000 0.440 33 Q N 0.478 120.218 119.800 -0.101 0.000 2.397 33 Q HA 0.746 5.087 4.340 0.001 0.000 0.275 33 Q C -0.315 175.655 176.000 -0.050 0.000 1.090 33 Q CA -0.492 55.262 55.803 -0.081 0.000 0.809 33 Q CB 3.061 31.755 28.738 -0.074 0.000 1.362 33 Q HN 0.878 nan 8.270 nan 0.000 0.431 34 G N 0.874 109.651 108.800 -0.039 0.000 2.564 34 G HA2 0.087 4.048 3.960 0.001 0.000 0.139 34 G HA3 0.087 4.048 3.960 0.001 0.000 0.139 34 G C -1.923 172.964 174.900 -0.022 0.000 1.147 34 G CA -0.420 44.664 45.100 -0.027 0.000 1.031 34 G HN 0.590 nan 8.290 nan 0.000 0.482 35 Q N -0.457 119.333 119.800 -0.016 0.000 2.416 35 Q HA 0.669 5.010 4.340 0.001 0.000 0.281 35 Q C -1.051 174.946 176.000 -0.005 0.000 1.067 35 Q CA -1.081 54.714 55.803 -0.014 0.000 0.809 35 Q CB 2.212 30.943 28.738 -0.012 0.000 1.418 35 Q HN 0.483 nan 8.270 nan 0.000 0.411 36 I N 2.632 123.200 120.570 -0.003 0.000 2.505 36 I HA -0.013 4.158 4.170 0.001 0.000 0.287 36 I C 0.978 177.125 176.117 0.049 0.000 1.104 36 I CA 0.486 61.800 61.300 0.025 0.000 1.387 36 I CB 0.595 38.606 38.000 0.018 0.000 1.404 36 I HN 0.944 nan 8.210 nan 0.000 0.528 37 E N 5.225 125.457 120.200 0.054 0.000 2.102 37 E HA -0.013 4.338 4.350 0.001 0.000 0.190 37 E C 0.218 176.858 176.600 0.067 0.000 0.971 37 E CA 0.627 57.053 56.400 0.045 0.000 0.821 37 E CB 0.515 30.228 29.700 0.022 0.000 0.777 37 E HN 0.778 nan 8.360 nan 0.000 0.460 38 S N -1.909 113.854 115.700 0.105 0.000 2.636 38 S HA 0.613 5.084 4.470 0.001 0.000 0.268 38 S C -0.987 173.751 174.600 0.231 0.000 1.159 38 S CA -0.674 57.585 58.200 0.097 0.000 0.815 38 S CB 0.958 64.140 63.200 -0.031 0.000 1.130 38 S HN 0.313 nan 8.310 nan 0.000 0.471 39 F N -1.002 118.929 119.950 -0.031 0.000 2.741 39 F HA 0.914 5.441 4.527 0.000 0.000 0.313 39 F C -1.239 174.539 175.800 -0.037 0.000 1.153 39 F CA -0.756 57.221 58.000 -0.038 0.000 0.931 39 F CB 0.347 39.323 39.000 -0.040 0.000 1.335 39 F HN 0.830 nan 8.300 nan 0.000 0.460 40 D N -0.909 119.541 120.400 0.084 0.000 2.989 40 D HA 0.204 4.844 4.640 0.001 0.000 0.284 40 D C 0.610 176.937 176.300 0.046 0.000 1.212 40 D CA -0.201 53.793 54.000 -0.010 0.000 1.055 40 D CB 0.327 41.111 40.800 -0.026 0.000 1.351 40 D HN 0.726 nan 8.370 nan 0.000 0.611 41 Q N -1.379 118.362 119.800 -0.099 0.000 2.170 41 Q HA -0.075 4.265 4.340 0.001 0.000 0.203 41 Q C 0.533 176.222 176.000 -0.519 0.000 0.976 41 Q CA 1.672 57.249 55.803 -0.376 0.000 0.858 41 Q CB -0.121 28.208 28.738 -0.682 0.000 0.907 41 Q HN 0.489 nan 8.270 nan 0.000 0.433 42 F N -1.178 118.813 119.950 0.069 0.000 2.740 42 F HA 0.211 4.738 4.527 -0.000 0.000 0.304 42 F C 0.301 176.115 175.800 0.024 0.000 1.098 42 F CA -0.346 57.699 58.000 0.074 0.000 1.258 42 F CB 1.074 40.141 39.000 0.111 0.000 1.061 42 F HN -0.047 nan 8.300 nan 0.000 0.598 43 V N -1.361 118.620 119.914 0.111 0.000 3.102 43 V HA 0.666 4.787 4.120 0.001 0.000 0.312 43 V C -0.711 175.404 176.094 0.035 0.000 1.135 43 V CA -1.319 60.960 62.300 -0.036 0.000 1.022 43 V CB 2.799 34.484 31.823 -0.231 0.000 1.056 43 V HN -0.011 nan 8.190 nan 0.000 0.436 44 I N 2.652 123.224 120.570 0.004 0.000 2.465 44 I HA 0.393 4.564 4.170 0.001 0.000 0.291 44 I C -0.901 175.225 176.117 0.015 0.000 1.014 44 I CA -0.736 60.598 61.300 0.056 0.000 1.093 44 I CB 2.006 40.020 38.000 0.024 0.000 1.267 44 I HN 0.471 nan 8.210 nan 0.000 0.431 45 L N 7.117 128.366 121.223 0.042 0.000 2.255 45 L HA 0.434 4.775 4.340 0.001 0.000 0.289 45 L C -1.057 175.824 176.870 0.019 0.000 1.046 45 L CA -0.535 54.313 54.840 0.013 0.000 0.816 45 L CB 1.217 43.283 42.059 0.012 0.000 1.197 45 L HN 0.485 nan 8.230 nan 0.000 0.427 46 L N 6.425 127.649 121.223 0.003 0.000 2.280 46 L HA 0.379 4.720 4.340 0.001 0.000 0.287 46 L C -0.073 176.794 176.870 -0.004 0.000 1.023 46 L CA -0.147 54.693 54.840 -0.001 0.000 0.819 46 L CB 0.988 43.041 42.059 -0.009 0.000 1.212 46 L HN 0.552 nan 8.230 nan 0.000 0.420 47 K N 4.399 124.797 120.400 -0.002 0.000 2.205 47 K HA 0.327 4.647 4.320 0.001 0.000 0.279 47 K C -0.798 175.797 176.600 -0.009 0.000 1.027 47 K CA -0.196 56.089 56.287 -0.004 0.000 0.932 47 K CB 0.778 33.277 32.500 -0.002 0.000 1.032 47 K HN 0.807 nan 8.250 nan 0.000 0.466 48 N N 0.354 119.048 118.700 -0.009 0.000 2.512 48 N HA -0.070 4.671 4.740 0.001 0.000 0.184 48 N C 0.947 176.452 175.510 -0.008 0.000 1.823 48 N CA 0.611 53.655 53.050 -0.010 0.000 1.376 48 N CB -0.246 38.233 38.487 -0.014 0.000 1.534 48 N HN 0.606 nan 8.380 nan 0.000 0.698 49 T N 1.036 115.585 114.554 -0.008 0.000 2.635 49 T HA -0.040 4.310 4.350 0.001 0.000 0.267 49 T C 0.938 175.635 174.700 -0.005 0.000 1.040 49 T CA 2.376 64.472 62.100 -0.006 0.000 1.156 49 T CB -0.464 68.400 68.868 -0.006 0.000 0.863 49 T HN 0.244 nan 8.240 nan 0.000 0.430 50 V N -1.817 118.094 119.914 -0.005 0.000 3.155 50 V HA 0.723 4.844 4.120 0.001 0.000 0.313 50 V C -0.249 175.843 176.094 -0.004 0.000 1.162 50 V CA -1.233 61.065 62.300 -0.004 0.000 1.048 50 V CB 1.778 33.600 31.823 -0.002 0.000 1.092 50 V HN 0.153 nan 8.190 nan 0.000 0.447 51 S N 2.200 117.898 115.700 -0.004 0.000 2.416 51 S HA 0.369 4.840 4.470 0.001 0.000 0.287 51 S C -0.126 174.471 174.600 -0.006 0.000 1.139 51 S CA -0.532 57.666 58.200 -0.005 0.000 1.058 51 S CB -0.012 63.185 63.200 -0.004 0.000 0.967 51 S HN 0.852 nan 8.310 nan 0.000 0.495 52 Q N 2.858 122.654 119.800 -0.006 0.000 2.235 52 Q HA 0.602 4.943 4.340 0.001 0.000 0.256 52 Q C -0.601 175.389 176.000 -0.017 0.000 0.951 52 Q CA -0.760 55.039 55.803 -0.006 0.000 0.890 52 Q CB 1.261 29.998 28.738 -0.001 0.000 1.279 52 Q HN 0.581 nan 8.270 nan 0.000 0.444 53 M N 3.263 122.845 119.600 -0.030 0.000 2.113 53 M HA 0.350 4.831 4.480 0.001 0.000 0.352 53 M C -1.669 174.574 176.300 -0.095 0.000 1.170 53 M CA -0.763 54.488 55.300 -0.081 0.000 1.053 53 M CB 1.164 33.690 32.600 -0.123 0.000 1.601 53 M HN 0.604 nan 8.290 nan 0.000 0.459 54 V N 6.075 125.933 119.914 -0.093 0.000 2.398 54 V HA 0.299 4.419 4.120 0.001 0.000 0.286 54 V C -0.852 175.195 176.094 -0.079 0.000 1.026 54 V CA -0.637 61.645 62.300 -0.029 0.000 0.868 54 V CB 0.990 32.818 31.823 0.007 0.000 0.982 54 V HN 0.682 nan 8.190 nan 0.000 0.443 55 Y N 3.383 123.714 120.300 0.052 0.000 2.377 55 Y HA 0.167 4.717 4.550 0.001 0.000 0.330 55 Y C 1.577 177.520 175.900 0.071 0.000 1.108 55 Y CA 0.009 58.152 58.100 0.071 0.000 1.308 55 Y CB 0.895 39.389 38.460 0.056 0.000 1.216 55 Y HN 0.582 nan 8.280 nan 0.000 0.518 56 K N 0.464 120.993 120.400 0.214 0.000 2.209 56 K HA -0.148 4.173 4.320 0.001 0.000 0.204 56 K C 1.806 178.496 176.600 0.149 0.000 1.048 56 K CA 1.679 58.051 56.287 0.141 0.000 0.940 56 K CB -0.150 32.413 32.500 0.105 0.000 0.729 56 K HN 0.821 nan 8.250 nan 0.000 0.451 57 T N -0.948 113.725 114.554 0.199 0.000 2.897 57 T HA -0.107 4.244 4.350 0.001 0.000 0.271 57 T C 1.793 176.554 174.700 0.101 0.000 1.084 57 T CA 1.162 63.343 62.100 0.135 0.000 1.123 57 T CB -0.136 68.796 68.868 0.108 0.000 0.865 57 T HN 0.173 nan 8.240 nan 0.000 0.496 58 A N 0.299 123.193 122.820 0.122 0.000 2.308 58 A HA 0.548 4.869 4.320 0.001 0.000 0.217 58 A C 0.745 178.379 177.584 0.083 0.000 1.216 58 A CA -0.459 51.635 52.037 0.094 0.000 0.864 58 A CB -0.173 18.892 19.000 0.109 0.000 0.902 58 A HN 0.576 nan 8.150 nan 0.000 0.499 59 I N 0.631 121.250 120.570 0.081 0.000 2.392 59 I HA 0.168 4.338 4.170 0.001 0.000 0.295 59 I C 1.460 177.614 176.117 0.062 0.000 0.985 59 I CA -0.122 61.220 61.300 0.070 0.000 1.221 59 I CB 2.105 40.138 38.000 0.055 0.000 1.366 59 I HN 0.318 nan 8.210 nan 0.000 0.467 60 S N 2.467 118.212 115.700 0.076 0.000 2.510 60 S HA 0.114 4.585 4.470 0.001 0.000 0.230 60 S C 0.711 175.337 174.600 0.044 0.000 1.066 60 S CA 0.032 58.264 58.200 0.054 0.000 0.941 60 S CB 0.585 63.817 63.200 0.053 0.000 0.829 60 S HN 0.675 nan 8.310 nan 0.000 0.530 61 T N 0.744 115.352 114.554 0.090 0.000 2.923 61 T HA 0.601 4.951 4.350 0.001 0.000 0.311 61 T C -2.110 172.678 174.700 0.146 0.000 1.183 61 T CA -0.530 61.615 62.100 0.075 0.000 1.020 61 T CB 1.939 70.818 68.868 0.018 0.000 1.165 61 T HN 0.100 nan 8.240 nan 0.000 0.482 62 V N 4.314 124.292 119.914 0.106 0.000 2.409 62 V HA 0.591 4.712 4.120 0.001 0.000 0.291 62 V C -0.461 175.740 176.094 0.179 0.000 1.020 62 V CA -0.613 61.772 62.300 0.141 0.000 0.848 62 V CB 1.622 33.527 31.823 0.136 0.000 0.990 62 V HN 0.769 nan 8.190 nan 0.000 0.430 63 V N 7.578 127.604 119.914 0.188 0.000 2.326 63 V HA 0.388 4.509 4.120 0.001 0.000 0.281 63 V C -2.355 173.808 176.094 0.116 0.000 1.015 63 V CA -1.927 60.475 62.300 0.171 0.000 0.823 63 V CB 1.630 33.584 31.823 0.218 0.000 1.009 63 V HN 0.701 nan 8.190 nan 0.000 0.436 64 P HA 0.139 nan 4.420 nan 0.000 0.272 64 P C 0.907 178.225 177.300 0.029 0.000 1.223 64 P CA -0.138 62.977 63.100 0.024 0.000 0.784 64 P CB 0.701 32.389 31.700 -0.020 0.000 0.923 65 S N 1.495 117.200 115.700 0.009 0.000 2.522 65 S HA -0.001 4.470 4.470 0.001 0.000 0.227 65 S C 0.636 175.241 174.600 0.008 0.000 0.986 65 S CA 0.074 58.282 58.200 0.012 0.000 0.929 65 S CB -0.471 62.730 63.200 0.003 0.000 0.769 65 S HN 0.611 nan 8.310 nan 0.000 0.529 66 R N -0.784 119.716 120.500 -0.000 0.000 2.752 66 R HA 0.639 4.980 4.340 0.001 0.000 0.271 66 R C -3.644 172.653 176.300 -0.006 0.000 1.026 66 R CA -2.017 54.082 56.100 -0.002 0.000 0.901 66 R CB -0.499 29.797 30.300 -0.008 0.000 1.243 66 R HN -0.081 nan 8.270 nan 0.000 0.463 67 P HA 0.102 nan 4.420 nan 0.000 0.269 67 P C -0.714 176.573 177.300 -0.021 0.000 1.209 67 P CA -0.515 62.584 63.100 -0.001 0.000 0.776 67 P CB 0.878 32.581 31.700 0.005 0.000 0.876 68 V N 0.216 120.112 119.914 -0.030 0.000 2.864 68 V HA 0.639 4.760 4.120 0.001 0.000 0.314 68 V C 0.135 176.207 176.094 -0.036 0.000 1.073 68 V CA -1.400 60.861 62.300 -0.065 0.000 0.956 68 V CB 1.807 33.535 31.823 -0.160 0.000 1.023 68 V HN 0.578 nan 8.190 nan 0.000 0.435 69 R N 2.750 123.227 120.500 -0.039 0.000 2.734 69 R HA 0.440 4.781 4.340 0.001 0.000 0.266 69 R C -0.488 175.817 176.300 0.008 0.000 1.044 69 R CA -0.601 55.492 56.100 -0.012 0.000 1.128 69 R CB 0.262 30.554 30.300 -0.013 0.000 1.010 69 R HN 0.753 nan 8.270 nan 0.000 0.461 70 L N 2.890 124.125 121.223 0.020 0.000 2.490 70 L HA 0.166 4.507 4.340 0.001 0.000 0.274 70 L C -1.509 175.383 176.870 0.036 0.000 1.201 70 L CA -1.611 53.249 54.840 0.035 0.000 0.869 70 L CB 0.058 42.133 42.059 0.027 0.000 1.123 70 L HN 0.638 nan 8.230 nan 0.000 0.484 71 P HA 0.000 nan 4.420 nan 0.000 0.216 71 P CA 0.000 63.149 63.100 0.082 0.000 0.800 71 P CB 0.000 31.749 31.700 0.082 0.000 0.726