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 1u1s_1_C DATA FIRST_RESID 5 DATA SEQUENCE HSLQDPYLNT LRKERVPVSI YLVNGIKLQG QIESFDQFVI LLKNTVSQMV DATA SEQUENCE YKHAISTVVP SRPVR 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 0.000 175.343 175.328 0.025 0.000 0.993 5 H CA 0.000 56.058 56.048 0.016 0.000 1.023 5 H CB 0.000 29.765 29.762 0.005 0.000 1.292 6 S N 0.436 116.117 115.700 -0.033 0.000 2.469 6 S HA -0.120 4.353 4.470 0.006 0.000 0.238 6 S C 1.500 176.134 174.600 0.058 0.000 0.998 6 S CA 1.910 60.106 58.200 -0.007 0.000 0.957 6 S CB -0.023 63.199 63.200 0.038 0.000 0.764 6 S HN 0.336 nan 8.310 nan 0.000 0.514 7 L N 0.353 121.629 121.223 0.088 0.000 2.515 7 L HA 0.378 4.721 4.340 0.006 0.000 0.202 7 L C 2.473 179.382 176.870 0.065 0.000 1.056 7 L CA 1.059 55.935 54.840 0.060 0.000 0.847 7 L CB -1.002 41.068 42.059 0.020 0.000 1.131 7 L HN 0.300 nan 8.230 nan 0.000 0.484 8 Q N -0.144 119.685 119.800 0.050 0.000 2.077 8 Q HA -0.249 4.094 4.340 0.006 0.000 0.206 8 Q C 1.478 177.503 176.000 0.042 0.000 0.989 8 Q CA 2.473 58.294 55.803 0.030 0.000 0.853 8 Q CB -0.061 28.690 28.738 0.022 0.000 0.907 8 Q HN 0.552 nan 8.270 nan 0.000 0.418 9 D N 0.358 120.811 120.400 0.089 0.000 2.078 9 D HA -0.133 4.510 4.640 0.006 0.000 0.193 9 D C -0.820 175.562 176.300 0.136 0.000 0.990 9 D CA 1.712 55.809 54.000 0.161 0.000 0.827 9 D CB -1.550 39.365 40.800 0.191 0.000 0.975 9 D HN 0.407 nan 8.370 nan 0.000 0.451 10 P HA -0.186 nan 4.420 nan 0.000 0.218 10 P C 1.557 178.902 177.300 0.076 0.000 1.148 10 P CA 1.134 64.288 63.100 0.091 0.000 0.822 10 P CB -0.117 31.628 31.700 0.075 0.000 0.784 11 Y N 1.044 121.319 120.300 -0.042 0.000 2.114 11 Y HA -0.144 4.410 4.550 0.006 0.000 0.284 11 Y C 2.542 178.368 175.900 -0.123 0.000 1.143 11 Y CA 1.569 59.628 58.100 -0.067 0.000 1.135 11 Y CB -1.037 37.382 38.460 -0.069 0.000 0.980 11 Y HN -0.263 nan 8.280 nan 0.000 0.499 12 L N -0.156 120.998 121.223 -0.115 0.000 2.093 12 L HA -0.213 4.131 4.340 0.006 0.000 0.208 12 L C 2.127 178.828 176.870 -0.281 0.000 1.085 12 L CA 1.538 56.137 54.840 -0.403 0.000 0.755 12 L CB -0.617 40.831 42.059 -1.018 0.000 0.904 12 L HN 0.249 nan 8.230 nan 0.000 0.435 13 N N -0.481 118.189 118.700 -0.050 0.000 2.244 13 N HA -0.140 4.603 4.740 0.006 0.000 0.183 13 N C 1.708 177.239 175.510 0.035 0.000 1.016 13 N CA 1.517 54.673 53.050 0.177 0.000 0.866 13 N CB 0.042 38.677 38.487 0.246 0.000 0.980 13 N HN 0.110 nan 8.380 nan 0.000 0.430 14 T N 0.532 115.055 114.554 -0.051 0.000 2.777 14 T HA 0.000 4.354 4.350 0.006 0.000 0.266 14 T C 1.865 176.491 174.700 -0.123 0.000 1.040 14 T CA 0.669 62.717 62.100 -0.087 0.000 1.141 14 T CB -0.170 68.620 68.868 -0.129 0.000 0.868 14 T HN 0.163 nan 8.240 nan 0.000 0.444 15 L N 0.509 121.613 121.223 -0.197 0.000 2.083 15 L HA -0.069 4.274 4.340 0.006 0.000 0.209 15 L C 2.859 179.678 176.870 -0.085 0.000 1.083 15 L CA 1.293 56.024 54.840 -0.182 0.000 0.752 15 L CB -0.461 41.453 42.059 -0.242 0.000 0.899 15 L HN 0.174 nan 8.230 nan 0.000 0.433 16 R N 0.745 121.223 120.500 -0.038 0.000 2.061 16 R HA -0.172 4.172 4.340 0.006 0.000 0.230 16 R C 2.342 178.651 176.300 0.014 0.000 1.140 16 R CA 1.542 57.658 56.100 0.027 0.000 0.940 16 R CB -0.043 30.338 30.300 0.136 0.000 0.839 16 R HN 0.216 nan 8.270 nan 0.000 0.429 17 K N 0.053 120.461 120.400 0.014 0.000 2.063 17 K HA -0.123 4.200 4.320 0.006 0.000 0.208 17 K C 1.709 178.301 176.600 -0.012 0.000 1.048 17 K CA 1.385 57.674 56.287 0.003 0.000 0.928 17 K CB 0.031 32.533 32.500 0.004 0.000 0.713 17 K HN 0.210 nan 8.250 nan 0.000 0.442 18 E N 0.586 120.769 120.200 -0.028 0.000 2.489 18 E HA 0.003 4.356 4.350 0.006 0.000 0.193 18 E C -0.324 176.257 176.600 -0.031 0.000 1.057 18 E CA 0.053 56.434 56.400 -0.033 0.000 0.866 18 E CB 0.173 29.845 29.700 -0.047 0.000 0.916 18 E HN 0.192 nan 8.360 nan 0.000 0.500 19 R N 0.013 120.496 120.500 -0.027 0.000 3.405 19 R HA -0.152 4.192 4.340 0.006 0.000 0.258 19 R C -0.292 175.990 176.300 -0.030 0.000 1.030 19 R CA 0.270 56.356 56.100 -0.023 0.000 0.691 19 R CB -2.550 27.741 30.300 -0.016 0.000 1.093 19 R HN -0.060 nan 8.270 nan 0.000 0.448 20 V N 1.602 121.489 119.914 -0.045 0.000 2.508 20 V HA 0.124 4.248 4.120 0.006 0.000 0.281 20 V C -1.501 174.569 176.094 -0.040 0.000 1.041 20 V CA -1.258 61.014 62.300 -0.047 0.000 1.016 20 V CB 1.118 32.898 31.823 -0.071 0.000 0.984 20 V HN 0.059 nan 8.190 nan 0.000 0.478 21 P HA 0.203 nan 4.420 nan 0.000 0.267 21 P C -0.590 176.697 177.300 -0.022 0.000 1.205 21 P CA 0.233 63.319 63.100 -0.024 0.000 0.765 21 P CB 0.687 32.376 31.700 -0.018 0.000 0.828 22 V N 0.506 120.405 119.914 -0.025 0.000 3.046 22 V HA 0.724 4.848 4.120 0.006 0.000 0.316 22 V C -0.384 175.690 176.094 -0.034 0.000 1.104 22 V CA -0.790 61.501 62.300 -0.016 0.000 1.006 22 V CB 2.358 34.172 31.823 -0.016 0.000 1.058 22 V HN 0.261 nan 8.190 nan 0.000 0.440 23 S N 2.382 118.067 115.700 -0.026 0.000 2.530 23 S HA 0.741 5.214 4.470 0.006 0.000 0.322 23 S C -0.678 173.837 174.600 -0.141 0.000 1.085 23 S CA -0.209 57.911 58.200 -0.134 0.000 1.096 23 S CB 0.776 63.905 63.200 -0.119 0.000 0.988 23 S HN 0.601 nan 8.310 nan 0.000 0.466 24 I N 3.926 124.376 120.570 -0.199 0.000 2.312 24 I HA 0.332 4.505 4.170 0.006 0.000 0.290 24 I C -0.866 175.134 176.117 -0.195 0.000 1.008 24 I CA -0.332 60.910 61.300 -0.097 0.000 1.226 24 I CB 0.427 38.399 38.000 -0.048 0.000 1.371 24 I HN 0.513 nan 8.210 nan 0.000 0.468 25 Y N 6.208 126.518 120.300 0.016 0.000 2.326 25 Y HA 0.516 5.069 4.550 0.006 0.000 0.337 25 Y C 0.191 176.104 175.900 0.022 0.000 1.023 25 Y CA -0.494 57.616 58.100 0.017 0.000 1.143 25 Y CB 0.834 39.303 38.460 0.014 0.000 1.183 25 Y HN 0.332 nan 8.280 nan 0.000 0.485 26 L N 3.288 124.594 121.223 0.139 0.000 2.421 26 L HA 0.228 4.572 4.340 0.006 0.000 0.263 26 L C 1.439 178.377 176.870 0.112 0.000 1.122 26 L CA -0.763 54.141 54.840 0.105 0.000 0.804 26 L CB 0.960 43.063 42.059 0.073 0.000 1.150 26 L HN 0.616 nan 8.230 nan 0.000 0.457 27 V N -1.183 118.787 119.914 0.094 0.000 2.594 27 V HA -0.230 3.893 4.120 0.006 0.000 0.253 27 V C 1.642 177.776 176.094 0.067 0.000 1.069 27 V CA 1.896 64.243 62.300 0.078 0.000 1.082 27 V CB -1.236 30.632 31.823 0.074 0.000 0.680 27 V HN 1.034 nan 8.190 nan 0.000 0.469 28 N N 1.176 119.917 118.700 0.068 0.000 2.463 28 N HA 0.288 5.032 4.740 0.006 0.000 0.181 28 N C 1.452 176.998 175.510 0.060 0.000 1.078 28 N CA 1.242 54.325 53.050 0.055 0.000 0.902 28 N CB 0.359 38.876 38.487 0.050 0.000 0.970 28 N HN 0.791 nan 8.380 nan 0.000 0.451 29 G N -0.861 107.988 108.800 0.082 0.000 2.253 29 G HA2 -0.210 3.753 3.960 0.006 0.000 0.209 29 G HA3 -0.210 3.753 3.960 0.006 0.000 0.209 29 G C -0.245 174.725 174.900 0.117 0.000 0.997 29 G CA -0.089 45.072 45.100 0.101 0.000 0.640 29 G HN 0.222 nan 8.290 nan 0.000 0.496 30 I N 1.945 122.562 120.570 0.078 0.000 2.752 30 I HA 0.299 4.473 4.170 0.006 0.000 0.287 30 I C 0.776 176.897 176.117 0.006 0.000 1.188 30 I CA 0.240 61.566 61.300 0.042 0.000 1.427 30 I CB 1.066 39.080 38.000 0.024 0.000 1.365 30 I HN 0.178 nan 8.210 nan 0.000 0.585 31 K N 7.153 127.512 120.400 -0.068 0.000 2.235 31 K HA 0.553 4.876 4.320 0.006 0.000 0.266 31 K C -1.440 175.030 176.600 -0.216 0.000 0.980 31 K CA -0.534 55.584 56.287 -0.280 0.000 0.849 31 K CB 0.757 33.050 32.500 -0.345 0.000 1.098 31 K HN 0.532 nan 8.250 nan 0.000 0.445 32 L N 3.545 124.624 121.223 -0.240 0.000 2.331 32 L HA 0.449 4.793 4.340 0.006 0.000 0.275 32 L C -0.154 176.620 176.870 -0.161 0.000 1.022 32 L CA -0.875 53.878 54.840 -0.146 0.000 0.812 32 L CB 1.928 43.931 42.059 -0.094 0.000 1.257 32 L HN 0.608 nan 8.230 nan 0.000 0.435 33 Q N 0.967 120.704 119.800 -0.105 0.000 2.397 33 Q HA 0.791 5.135 4.340 0.006 0.000 0.275 33 Q C -0.390 175.577 176.000 -0.054 0.000 1.090 33 Q CA -0.674 55.078 55.803 -0.085 0.000 0.809 33 Q CB 3.196 31.890 28.738 -0.074 0.000 1.362 33 Q HN 0.874 nan 8.270 nan 0.000 0.431 34 G N 0.909 109.682 108.800 -0.044 0.000 2.368 34 G HA2 0.091 4.055 3.960 0.006 0.000 0.269 34 G HA3 0.091 4.055 3.960 0.006 0.000 0.269 34 G C -1.851 173.033 174.900 -0.028 0.000 1.291 34 G CA -0.764 44.317 45.100 -0.032 0.000 0.903 34 G HN 0.419 nan 8.290 nan 0.000 0.483 35 Q N -0.465 119.323 119.800 -0.021 0.000 2.377 35 Q HA 0.575 4.919 4.340 0.006 0.000 0.271 35 Q C -0.598 175.395 176.000 -0.011 0.000 1.077 35 Q CA -1.046 54.746 55.803 -0.019 0.000 0.820 35 Q CB 2.628 31.357 28.738 -0.015 0.000 1.347 35 Q HN 0.411 nan 8.270 nan 0.000 0.444 36 I N 2.762 123.327 120.570 -0.009 0.000 2.436 36 I HA -0.033 4.141 4.170 0.006 0.000 0.289 36 I C 1.149 177.292 176.117 0.043 0.000 1.083 36 I CA 0.518 61.827 61.300 0.015 0.000 1.372 36 I CB 0.788 38.787 38.000 -0.000 0.000 1.408 36 I HN 0.834 nan 8.210 nan 0.000 0.516 37 E N 5.519 125.747 120.200 0.046 0.000 2.086 37 E HA -0.027 4.326 4.350 0.006 0.000 0.190 37 E C 0.225 176.865 176.600 0.067 0.000 0.975 37 E CA 0.711 57.135 56.400 0.041 0.000 0.813 37 E CB 0.494 30.206 29.700 0.019 0.000 0.768 37 E HN 0.716 nan 8.360 nan 0.000 0.457 38 S N -1.909 113.856 115.700 0.108 0.000 2.636 38 S HA 0.589 5.063 4.470 0.006 0.000 0.266 38 S C -1.108 173.632 174.600 0.234 0.000 1.147 38 S CA -0.607 57.661 58.200 0.112 0.000 0.815 38 S CB 0.825 64.014 63.200 -0.017 0.000 1.119 38 S HN 0.448 nan 8.310 nan 0.000 0.470 39 F N -0.898 119.035 119.950 -0.028 0.000 2.725 39 F HA 0.846 5.375 4.527 0.005 0.000 0.309 39 F C -1.357 174.425 175.800 -0.031 0.000 1.132 39 F CA -0.746 57.235 58.000 -0.031 0.000 0.957 39 F CB 0.386 39.372 39.000 -0.023 0.000 1.286 39 F HN 0.828 nan 8.300 nan 0.000 0.440 40 D N -0.198 120.212 120.400 0.017 0.000 2.898 40 D HA 0.221 4.864 4.640 0.006 0.000 0.266 40 D C 0.627 176.929 176.300 0.003 0.000 1.173 40 D CA -0.240 53.714 54.000 -0.076 0.000 1.078 40 D CB 0.300 41.068 40.800 -0.053 0.000 1.326 40 D HN 0.726 nan 8.370 nan 0.000 0.622 41 Q N -1.445 118.270 119.800 -0.141 0.000 2.226 41 Q HA -0.058 4.285 4.340 0.006 0.000 0.204 41 Q C 0.563 176.260 176.000 -0.504 0.000 0.975 41 Q CA 1.462 57.035 55.803 -0.383 0.000 0.866 41 Q CB -0.082 28.238 28.738 -0.696 0.000 0.915 41 Q HN 0.495 nan 8.270 nan 0.000 0.440 42 F N -1.192 118.815 119.950 0.094 0.000 2.752 42 F HA 0.191 4.723 4.527 0.007 0.000 0.310 42 F C 0.416 176.234 175.800 0.031 0.000 1.097 42 F CA -0.381 57.682 58.000 0.105 0.000 1.238 42 F CB 0.963 40.059 39.000 0.160 0.000 1.061 42 F HN -0.083 nan 8.300 nan 0.000 0.591 43 V N -1.440 118.548 119.914 0.123 0.000 3.130 43 V HA 0.677 4.800 4.120 0.006 0.000 0.310 43 V C -0.786 175.328 176.094 0.034 0.000 1.158 43 V CA -1.299 60.978 62.300 -0.039 0.000 1.029 43 V CB 2.879 34.561 31.823 -0.234 0.000 1.057 43 V HN -0.017 nan 8.190 nan 0.000 0.436 44 I N 2.228 122.793 120.570 -0.009 0.000 2.498 44 I HA 0.449 4.623 4.170 0.006 0.000 0.290 44 I C -0.876 175.242 176.117 0.001 0.000 1.032 44 I CA -0.546 60.784 61.300 0.051 0.000 1.073 44 I CB 2.124 40.138 38.000 0.022 0.000 1.251 44 I HN 0.489 nan 8.210 nan 0.000 0.426 45 L N 6.473 127.714 121.223 0.029 0.000 2.257 45 L HA 0.378 4.721 4.340 0.006 0.000 0.290 45 L C -0.759 176.116 176.870 0.008 0.000 1.044 45 L CA -0.650 54.191 54.840 0.001 0.000 0.810 45 L CB 1.353 43.413 42.059 0.003 0.000 1.193 45 L HN 0.395 nan 8.230 nan 0.000 0.425 46 L N 6.100 127.318 121.223 -0.009 0.000 2.265 46 L HA 0.354 4.697 4.340 0.006 0.000 0.289 46 L C -0.173 176.689 176.870 -0.012 0.000 1.033 46 L CA -0.187 54.646 54.840 -0.012 0.000 0.814 46 L CB 0.978 43.024 42.059 -0.022 0.000 1.203 46 L HN 0.475 nan 8.230 nan 0.000 0.423 47 K N 2.914 123.309 120.400 -0.009 0.000 2.138 47 K HA 0.664 4.988 4.320 0.006 0.000 0.263 47 K C -0.643 175.950 176.600 -0.012 0.000 0.965 47 K CA -0.693 55.589 56.287 -0.009 0.000 0.868 47 K CB 1.852 34.349 32.500 -0.005 0.000 1.083 47 K HN 0.530 nan 8.250 nan 0.000 0.443 48 N N 0.282 118.975 118.700 -0.011 0.000 2.885 48 N HA 0.102 4.845 4.740 0.006 0.000 0.219 48 N C 0.433 175.937 175.510 -0.009 0.000 1.652 48 N CA 0.527 53.571 53.050 -0.011 0.000 1.229 48 N CB -0.036 38.442 38.487 -0.014 0.000 2.488 48 N HN 0.614 nan 8.380 nan 0.000 0.659 49 T N 0.229 114.778 114.554 -0.009 0.000 2.737 49 T HA 0.124 4.477 4.350 0.006 0.000 0.265 49 T C 0.569 175.265 174.700 -0.006 0.000 1.038 49 T CA 1.047 63.143 62.100 -0.007 0.000 1.144 49 T CB 0.023 68.887 68.868 -0.007 0.000 0.866 49 T HN 0.147 nan 8.240 nan 0.000 0.434 50 V N 1.210 121.120 119.914 -0.007 0.000 2.686 50 V HA 0.435 4.558 4.120 0.006 0.000 0.306 50 V C -0.255 175.834 176.094 -0.008 0.000 1.065 50 V CA -1.013 61.283 62.300 -0.006 0.000 0.894 50 V CB 2.194 34.015 31.823 -0.004 0.000 1.004 50 V HN 0.243 nan 8.190 nan 0.000 0.424 51 S N 3.468 119.163 115.700 -0.008 0.000 2.614 51 S HA 0.536 5.010 4.470 0.006 0.000 0.265 51 S C -0.333 174.260 174.600 -0.012 0.000 1.303 51 S CA -0.568 57.626 58.200 -0.011 0.000 1.000 51 S CB 0.866 64.060 63.200 -0.010 0.000 0.935 51 S HN 0.858 nan 8.310 nan 0.000 0.551 52 Q N 0.464 120.254 119.800 -0.017 0.000 2.379 52 Q HA 0.581 4.924 4.340 0.006 0.000 0.278 52 Q C -1.327 174.651 176.000 -0.036 0.000 1.068 52 Q CA -0.743 55.048 55.803 -0.020 0.000 0.816 52 Q CB 1.517 30.247 28.738 -0.014 0.000 1.387 52 Q HN 0.629 nan 8.270 nan 0.000 0.413 53 M N 3.223 122.791 119.600 -0.054 0.000 2.084 53 M HA 0.382 4.866 4.480 0.006 0.000 0.351 53 M C -1.611 174.605 176.300 -0.140 0.000 1.240 53 M CA -0.674 54.558 55.300 -0.113 0.000 1.083 53 M CB 1.078 33.586 32.600 -0.153 0.000 1.593 53 M HN 0.620 nan 8.290 nan 0.000 0.463 54 V N 6.116 125.945 119.914 -0.141 0.000 2.398 54 V HA 0.289 4.413 4.120 0.006 0.000 0.286 54 V C -0.873 175.105 176.094 -0.193 0.000 1.026 54 V CA -0.674 61.565 62.300 -0.103 0.000 0.868 54 V CB 1.053 32.850 31.823 -0.044 0.000 0.982 54 V HN 0.649 nan 8.190 nan 0.000 0.443 55 Y N 3.570 123.787 120.300 -0.138 0.000 2.402 55 Y HA 0.173 4.727 4.550 0.005 0.000 0.333 55 Y C 1.597 177.324 175.900 -0.288 0.000 1.076 55 Y CA -0.023 57.893 58.100 -0.307 0.000 1.299 55 Y CB 0.879 38.890 38.460 -0.748 0.000 1.197 55 Y HN 0.595 nan 8.280 nan 0.000 0.517 56 K N 1.543 121.935 120.400 -0.013 0.000 2.113 56 K HA -0.239 4.085 4.320 0.006 0.000 0.208 56 K C 1.825 178.474 176.600 0.083 0.000 1.047 56 K CA 1.763 58.078 56.287 0.047 0.000 0.928 56 K CB -0.241 32.321 32.500 0.104 0.000 0.716 56 K HN 0.857 nan 8.250 nan 0.000 0.446 57 H N -1.118 118.077 119.070 0.208 0.000 2.518 57 H HA 0.036 4.595 4.556 0.006 0.000 0.289 57 H C 1.406 176.798 175.328 0.107 0.000 1.051 57 H CA 0.892 57.025 56.048 0.141 0.000 1.280 57 H CB 0.037 29.870 29.762 0.118 0.000 1.380 57 H HN 0.163 nan 8.280 nan 0.000 0.566 58 A N 1.525 124.452 122.820 0.178 0.000 2.267 58 A HA 0.237 4.560 4.320 0.006 0.000 0.213 58 A C 0.782 178.436 177.584 0.116 0.000 1.192 58 A CA -0.326 51.826 52.037 0.191 0.000 0.851 58 A CB 0.255 19.352 19.000 0.160 0.000 0.881 58 A HN 0.174 nan 8.150 nan 0.000 0.494 59 I N 0.238 120.864 120.570 0.093 0.000 2.428 59 I HA 0.278 4.452 4.170 0.006 0.000 0.289 59 I C 0.929 177.097 176.117 0.084 0.000 1.019 59 I CA 0.251 61.599 61.300 0.081 0.000 1.351 59 I CB 1.184 39.219 38.000 0.059 0.000 1.412 59 I HN 0.049 nan 8.210 nan 0.000 0.513 60 S N 3.326 119.083 115.700 0.094 0.000 2.433 60 S HA 0.108 4.582 4.470 0.006 0.000 0.216 60 S C 0.642 175.282 174.600 0.066 0.000 1.031 60 S CA 0.497 58.742 58.200 0.076 0.000 0.931 60 S CB 0.496 63.745 63.200 0.082 0.000 0.875 60 S HN 0.866 nan 8.310 nan 0.000 0.553 61 T N -0.598 114.024 114.554 0.112 0.000 2.903 61 T HA 0.730 5.084 4.350 0.006 0.000 0.299 61 T C -1.183 173.617 174.700 0.166 0.000 1.093 61 T CA -0.709 61.453 62.100 0.103 0.000 1.002 61 T CB 1.854 70.760 68.868 0.062 0.000 1.127 61 T HN -0.076 nan 8.240 nan 0.000 0.488 62 V N 2.171 122.160 119.914 0.125 0.000 2.407 62 V HA 0.557 4.681 4.120 0.006 0.000 0.291 62 V C -0.583 175.617 176.094 0.177 0.000 1.018 62 V CA -0.709 61.677 62.300 0.144 0.000 0.842 62 V CB 1.553 33.454 31.823 0.129 0.000 0.996 62 V HN 0.892 nan 8.190 nan 0.000 0.426 63 V N 7.564 127.593 119.914 0.191 0.000 2.326 63 V HA 0.389 4.512 4.120 0.006 0.000 0.281 63 V C -2.402 173.766 176.094 0.124 0.000 1.015 63 V CA -1.944 60.463 62.300 0.178 0.000 0.823 63 V CB 1.665 33.630 31.823 0.237 0.000 1.009 63 V HN 0.691 nan 8.190 nan 0.000 0.436 64 P HA 0.158 nan 4.420 nan 0.000 0.272 64 P C 0.906 178.230 177.300 0.039 0.000 1.223 64 P CA -0.131 62.994 63.100 0.041 0.000 0.784 64 P CB 0.803 32.507 31.700 0.007 0.000 0.923 65 S N 2.082 117.792 115.700 0.017 0.000 2.461 65 S HA -0.041 4.433 4.470 0.006 0.000 0.228 65 S C 0.631 175.239 174.600 0.013 0.000 1.005 65 S CA 0.241 58.452 58.200 0.018 0.000 0.942 65 S CB -0.454 62.750 63.200 0.006 0.000 0.776 65 S HN 0.592 nan 8.310 nan 0.000 0.514 66 R N 0.013 120.515 120.500 0.003 0.000 2.740 66 R HA 0.707 5.050 4.340 0.006 0.000 0.273 66 R C -3.625 172.674 176.300 -0.002 0.000 0.998 66 R CA -2.102 53.998 56.100 0.001 0.000 0.900 66 R CB -0.137 30.159 30.300 -0.007 0.000 1.223 66 R HN -0.117 nan 8.270 nan 0.000 0.466 67 P HA -0.007 nan 4.420 nan 0.000 0.265 67 P C -0.754 176.538 177.300 -0.013 0.000 1.187 67 P CA -0.357 62.748 63.100 0.008 0.000 0.766 67 P CB 0.735 32.443 31.700 0.012 0.000 0.820 68 V N 0.302 120.204 119.914 -0.019 0.000 3.001 68 V HA 0.895 5.019 4.120 0.006 0.000 0.314 68 V C -0.049 176.028 176.094 -0.028 0.000 1.099 68 V CA -1.163 61.103 62.300 -0.058 0.000 0.989 68 V CB 1.672 33.399 31.823 -0.160 0.000 1.040 68 V HN 0.627 nan 8.190 nan 0.000 0.434 69 R N 0.000 120.479 120.500 -0.034 0.000 0.000 69 R HA 0.000 4.344 4.340 0.006 0.000 0.000 69 R CA 0.000 56.094 56.100 -0.009 0.000 0.000 69 R CB 0.000 30.308 30.300 0.014 0.000 0.000 69 R HN 0.000 nan 8.270 nan 0.000 0.000