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_G DATA FIRST_RESID 5 DATA SEQUENCE HSLQDPYLNT LRKERVPVSI YLVNGIKLQG QIESFDQFVI LLKNTVSQMV DATA SEQUENCE YKAAISTVVP 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 0.000 175.328 175.328 -0.000 0.000 0.993 5 H CA 0.000 56.041 56.048 -0.012 0.000 1.023 5 H CB 0.000 29.762 29.762 -0.000 0.000 1.292 6 S N 1.118 116.881 115.700 0.105 0.000 2.392 6 S HA -0.144 4.326 4.470 0.000 0.000 0.232 6 S C 1.868 176.492 174.600 0.041 0.000 1.041 6 S CA 2.075 60.313 58.200 0.062 0.000 1.026 6 S CB -0.060 63.162 63.200 0.036 0.000 0.845 6 S HN 0.269 nan 8.310 nan 0.000 0.465 7 L N 0.705 121.933 121.223 0.009 0.000 2.445 7 L HA 0.366 4.706 4.340 0.000 0.000 0.207 7 L C 2.279 179.152 176.870 0.005 0.000 1.053 7 L CA 1.655 56.493 54.840 -0.004 0.000 0.841 7 L CB -1.173 40.850 42.059 -0.059 0.000 1.074 7 L HN 0.404 nan 8.230 nan 0.000 0.479 8 Q N -0.142 119.633 119.800 -0.042 0.000 2.045 8 Q HA -0.253 4.088 4.340 0.000 0.000 0.206 8 Q C 1.512 177.498 176.000 -0.024 0.000 0.991 8 Q CA 2.559 58.319 55.803 -0.071 0.000 0.851 8 Q CB -0.097 28.537 28.738 -0.173 0.000 0.911 8 Q HN 0.535 nan 8.270 nan 0.000 0.418 9 D N 0.077 120.516 120.400 0.066 0.000 2.084 9 D HA -0.089 4.551 4.640 0.000 0.000 0.194 9 D C -0.715 175.655 176.300 0.116 0.000 0.990 9 D CA 1.436 55.516 54.000 0.133 0.000 0.826 9 D CB -1.567 39.381 40.800 0.246 0.000 0.971 9 D HN 0.341 nan 8.370 nan 0.000 0.453 10 P HA -0.170 nan 4.420 nan 0.000 0.215 10 P C 1.434 178.784 177.300 0.084 0.000 1.157 10 P CA 1.067 64.225 63.100 0.096 0.000 0.874 10 P CB -0.149 31.604 31.700 0.088 0.000 0.790 11 Y N 0.335 120.609 120.300 -0.045 0.000 2.070 11 Y HA -0.216 4.334 4.550 0.000 0.000 0.280 11 Y C 2.218 178.059 175.900 -0.099 0.000 1.148 11 Y CA 1.659 59.719 58.100 -0.066 0.000 1.125 11 Y CB -1.102 37.308 38.460 -0.083 0.000 0.975 11 Y HN -0.228 nan 8.280 nan 0.000 0.492 12 L N -0.164 121.007 121.223 -0.088 0.000 2.083 12 L HA -0.245 4.095 4.340 0.000 0.000 0.209 12 L C 2.244 179.029 176.870 -0.141 0.000 1.083 12 L CA 1.711 56.372 54.840 -0.299 0.000 0.752 12 L CB -0.725 40.833 42.059 -0.835 0.000 0.899 12 L HN 0.279 nan 8.230 nan 0.000 0.433 13 N N -0.383 118.334 118.700 0.028 0.000 2.166 13 N HA -0.161 4.579 4.740 0.000 0.000 0.186 13 N C 1.697 177.241 175.510 0.057 0.000 1.019 13 N CA 1.744 54.911 53.050 0.196 0.000 0.856 13 N CB -0.008 38.611 38.487 0.221 0.000 0.993 13 N HN 0.124 nan 8.380 nan 0.000 0.426 14 T N 0.556 115.094 114.554 -0.027 0.000 2.746 14 T HA -0.047 4.303 4.350 0.000 0.000 0.267 14 T C 1.803 176.443 174.700 -0.100 0.000 1.039 14 T CA 0.979 63.037 62.100 -0.071 0.000 1.142 14 T CB -0.213 68.583 68.868 -0.120 0.000 0.866 14 T HN 0.188 nan 8.240 nan 0.000 0.444 15 L N 0.318 121.444 121.223 -0.161 0.000 2.093 15 L HA 0.003 4.343 4.340 0.000 0.000 0.208 15 L C 2.813 179.652 176.870 -0.050 0.000 1.085 15 L CA 1.133 55.889 54.840 -0.141 0.000 0.755 15 L CB -0.503 41.438 42.059 -0.196 0.000 0.904 15 L HN 0.139 nan 8.230 nan 0.000 0.435 16 R N 1.030 121.531 120.500 0.001 0.000 2.061 16 R HA -0.191 4.149 4.340 0.000 0.000 0.230 16 R C 2.442 178.757 176.300 0.025 0.000 1.140 16 R CA 1.690 57.820 56.100 0.049 0.000 0.940 16 R CB -0.179 30.203 30.300 0.136 0.000 0.839 16 R HN 0.154 nan 8.270 nan 0.000 0.429 17 K N 0.691 121.106 120.400 0.026 0.000 2.089 17 K HA -0.206 4.114 4.320 0.000 0.000 0.210 17 K C 1.199 177.798 176.600 -0.002 0.000 1.048 17 K CA 2.120 58.415 56.287 0.012 0.000 0.926 17 K CB -0.055 32.452 32.500 0.012 0.000 0.714 17 K HN 0.312 nan 8.250 nan 0.000 0.448 18 E N -0.047 120.144 120.200 -0.015 0.000 2.465 18 E HA 0.057 4.408 4.350 0.000 0.000 0.191 18 E C -0.321 176.268 176.600 -0.019 0.000 1.053 18 E CA -0.171 56.217 56.400 -0.021 0.000 0.869 18 E CB 0.230 29.910 29.700 -0.033 0.000 0.977 18 E HN 0.224 nan 8.360 nan 0.000 0.483 19 R N -0.468 120.024 120.500 -0.013 0.000 3.741 19 R HA -0.171 4.169 4.340 0.000 0.000 0.292 19 R C -0.386 175.905 176.300 -0.016 0.000 1.176 19 R CA 0.251 56.345 56.100 -0.010 0.000 0.794 19 R CB -2.204 28.092 30.300 -0.006 0.000 1.213 19 R HN -0.011 nan 8.270 nan 0.000 0.494 20 V N 1.603 121.500 119.914 -0.028 0.000 2.599 20 V HA 0.057 4.177 4.120 0.000 0.000 0.300 20 V C -1.581 174.499 176.094 -0.024 0.000 1.034 20 V CA -0.709 61.571 62.300 -0.033 0.000 1.115 20 V CB 0.657 32.445 31.823 -0.058 0.000 0.934 20 V HN -0.016 nan 8.190 nan 0.000 0.485 21 P HA 0.252 nan 4.420 nan 0.000 0.271 21 P C -0.561 176.738 177.300 -0.003 0.000 1.226 21 P CA 0.153 63.248 63.100 -0.007 0.000 0.765 21 P CB 0.750 32.447 31.700 -0.004 0.000 0.835 22 V N 0.533 120.448 119.914 0.002 0.000 3.046 22 V HA 0.746 4.866 4.120 0.000 0.000 0.316 22 V C -0.277 175.832 176.094 0.024 0.000 1.104 22 V CA -0.949 61.362 62.300 0.018 0.000 1.006 22 V CB 2.174 34.007 31.823 0.017 0.000 1.058 22 V HN 0.352 nan 8.190 nan 0.000 0.440 23 S N 1.421 117.157 115.700 0.059 0.000 2.530 23 S HA 0.695 5.165 4.470 0.000 0.000 0.322 23 S C -0.661 173.997 174.600 0.097 0.000 1.085 23 S CA -0.601 57.623 58.200 0.039 0.000 1.096 23 S CB 0.265 63.521 63.200 0.094 0.000 0.988 23 S HN 0.643 nan 8.310 nan 0.000 0.466 24 I N 5.763 126.344 120.570 0.019 0.000 2.337 24 I HA 0.273 4.443 4.170 0.000 0.000 0.285 24 I C -1.020 175.123 176.117 0.043 0.000 1.041 24 I CA -0.643 60.704 61.300 0.078 0.000 1.199 24 I CB 0.550 38.578 38.000 0.047 0.000 1.370 24 I HN 0.577 nan 8.210 nan 0.000 0.470 25 Y N 6.231 126.542 120.300 0.017 0.000 2.335 25 Y HA 0.322 4.872 4.550 0.000 0.000 0.331 25 Y C 0.492 176.403 175.900 0.018 0.000 1.094 25 Y CA -0.181 57.928 58.100 0.015 0.000 1.253 25 Y CB 0.571 39.037 38.460 0.010 0.000 1.203 25 Y HN 0.361 nan 8.280 nan 0.000 0.508 26 L N 3.084 124.386 121.223 0.132 0.000 2.439 26 L HA 0.210 4.550 4.340 0.000 0.000 0.259 26 L C 1.432 178.358 176.870 0.094 0.000 1.129 26 L CA -0.739 54.158 54.840 0.095 0.000 0.803 26 L CB 0.847 42.943 42.059 0.061 0.000 1.161 26 L HN 0.606 nan 8.230 nan 0.000 0.462 27 V N -1.424 118.531 119.914 0.069 0.000 2.720 27 V HA -0.199 3.921 4.120 0.000 0.000 0.256 27 V C 1.589 177.712 176.094 0.047 0.000 1.082 27 V CA 1.754 64.086 62.300 0.054 0.000 1.101 27 V CB -1.195 30.652 31.823 0.041 0.000 0.693 27 V HN 1.036 nan 8.190 nan 0.000 0.479 28 N N 0.983 119.711 118.700 0.048 0.000 2.412 28 N HA 0.304 5.044 4.740 0.000 0.000 0.184 28 N C 1.381 176.920 175.510 0.049 0.000 1.101 28 N CA 1.187 54.261 53.050 0.039 0.000 0.881 28 N CB 0.688 39.193 38.487 0.030 0.000 0.969 28 N HN 0.735 nan 8.380 nan 0.000 0.459 29 G N 0.376 109.221 108.800 0.074 0.000 2.391 29 G HA2 -0.213 3.748 3.960 0.000 0.000 0.204 29 G HA3 -0.213 3.748 3.960 0.000 0.000 0.204 29 G C 0.080 175.047 174.900 0.112 0.000 1.012 29 G CA -0.120 45.041 45.100 0.102 0.000 0.651 29 G HN 0.601 nan 8.290 nan 0.000 0.494 30 I N 0.843 121.444 120.570 0.052 0.000 2.696 30 I HA 0.662 4.832 4.170 0.000 0.000 0.284 30 I C 0.187 176.261 176.117 -0.072 0.000 1.129 30 I CA -0.344 60.953 61.300 -0.006 0.000 1.410 30 I CB 0.997 38.991 38.000 -0.010 0.000 1.399 30 I HN 0.363 nan 8.210 nan 0.000 0.579 31 K N 6.725 126.995 120.400 -0.218 0.000 2.270 31 K HA 0.682 5.002 4.320 0.000 0.000 0.255 31 K C -1.457 175.001 176.600 -0.237 0.000 0.936 31 K CA -0.832 55.213 56.287 -0.403 0.000 0.809 31 K CB 1.877 33.717 32.500 -1.099 0.000 1.131 31 K HN 0.744 nan 8.250 nan 0.000 0.427 32 L N 2.278 123.403 121.223 -0.162 0.000 2.360 32 L HA 0.379 4.720 4.340 0.000 0.000 0.271 32 L C -0.083 176.735 176.870 -0.087 0.000 1.057 32 L CA -1.145 53.641 54.840 -0.091 0.000 0.803 32 L CB 1.472 43.508 42.059 -0.039 0.000 1.207 32 L HN 0.602 nan 8.230 nan 0.000 0.445 33 Q N 1.307 121.072 119.800 -0.059 0.000 2.353 33 Q HA 0.766 5.106 4.340 0.000 0.000 0.268 33 Q C -0.166 175.822 176.000 -0.021 0.000 1.045 33 Q CA -0.403 55.375 55.803 -0.042 0.000 0.811 33 Q CB 2.843 31.555 28.738 -0.044 0.000 1.305 33 Q HN 0.918 nan 8.270 nan 0.000 0.447 34 G N 1.058 109.851 108.800 -0.011 0.000 2.392 34 G HA2 0.198 4.158 3.960 0.000 0.000 0.260 34 G HA3 0.198 4.158 3.960 0.000 0.000 0.260 34 G C -1.646 173.254 174.900 -0.000 0.000 1.226 34 G CA -0.628 44.470 45.100 -0.004 0.000 0.913 34 G HN 0.365 nan 8.290 nan 0.000 0.483 35 Q N -0.199 119.603 119.800 0.004 0.000 2.340 35 Q HA 0.514 4.854 4.340 0.000 0.000 0.268 35 Q C -0.522 175.488 176.000 0.017 0.000 1.031 35 Q CA -0.760 55.047 55.803 0.006 0.000 0.804 35 Q CB 2.854 31.594 28.738 0.004 0.000 1.286 35 Q HN 0.469 nan 8.270 nan 0.000 0.448 36 I N 2.912 123.494 120.570 0.021 0.000 2.576 36 I HA -0.120 4.050 4.170 0.000 0.000 0.288 36 I C 1.313 177.469 176.117 0.065 0.000 1.126 36 I CA 0.408 61.737 61.300 0.048 0.000 1.362 36 I CB 0.344 38.372 38.000 0.046 0.000 1.419 36 I HN 0.774 nan 8.210 nan 0.000 0.533 37 E N 4.404 124.641 120.200 0.062 0.000 2.060 37 E HA -0.028 4.322 4.350 0.000 0.000 0.189 37 E C 0.526 177.163 176.600 0.061 0.000 0.974 37 E CA 0.599 57.027 56.400 0.047 0.000 0.808 37 E CB 0.426 30.142 29.700 0.027 0.000 0.768 37 E HN 0.579 nan 8.360 nan 0.000 0.453 38 S N -2.248 113.507 115.700 0.093 0.000 2.636 38 S HA 0.585 5.055 4.470 0.000 0.000 0.268 38 S C -2.036 172.672 174.600 0.181 0.000 1.159 38 S CA -0.439 57.797 58.200 0.061 0.000 0.815 38 S CB 0.363 63.544 63.200 -0.032 0.000 1.130 38 S HN 0.299 nan 8.310 nan 0.000 0.471 39 F N 0.736 120.684 119.950 -0.003 0.000 2.690 39 F HA 0.700 5.228 4.527 0.000 0.000 0.311 39 F C -1.047 174.755 175.800 0.003 0.000 1.111 39 F CA -0.828 57.172 58.000 -0.001 0.000 1.003 39 F CB 0.304 39.310 39.000 0.009 0.000 1.283 39 F HN 0.626 nan 8.300 nan 0.000 0.442 40 D N 0.568 121.044 120.400 0.126 0.000 2.668 40 D HA 0.237 4.877 4.640 0.000 0.000 0.249 40 D C 0.712 177.119 176.300 0.179 0.000 1.150 40 D CA -0.238 53.801 54.000 0.064 0.000 1.090 40 D CB 0.380 41.199 40.800 0.032 0.000 1.244 40 D HN 0.742 nan 8.370 nan 0.000 0.636 41 Q N -1.650 118.175 119.800 0.042 0.000 2.291 41 Q HA -0.035 4.305 4.340 0.000 0.000 0.206 41 Q C 0.564 176.341 176.000 -0.371 0.000 0.976 41 Q CA 1.378 57.089 55.803 -0.154 0.000 0.875 41 Q CB -0.063 28.426 28.738 -0.414 0.000 0.927 41 Q HN 0.511 nan 8.270 nan 0.000 0.450 42 F N -1.469 118.564 119.950 0.138 0.000 2.778 42 F HA 0.184 4.711 4.527 0.000 0.000 0.314 42 F C 0.299 176.132 175.800 0.056 0.000 1.073 42 F CA -0.400 57.671 58.000 0.119 0.000 1.218 42 F CB 1.097 40.182 39.000 0.142 0.000 1.037 42 F HN -0.091 nan 8.300 nan 0.000 0.594 43 V N -1.357 118.644 119.914 0.144 0.000 3.130 43 V HA 0.664 4.784 4.120 0.000 0.000 0.310 43 V C -0.745 175.387 176.094 0.063 0.000 1.158 43 V CA -1.295 60.994 62.300 -0.018 0.000 1.029 43 V CB 2.786 34.472 31.823 -0.229 0.000 1.057 43 V HN -0.012 nan 8.190 nan 0.000 0.436 44 I N 2.357 122.945 120.570 0.030 0.000 2.465 44 I HA 0.436 4.607 4.170 0.000 0.000 0.291 44 I C -0.716 175.425 176.117 0.040 0.000 1.014 44 I CA -0.610 60.741 61.300 0.086 0.000 1.093 44 I CB 2.109 40.149 38.000 0.067 0.000 1.267 44 I HN 0.471 nan 8.210 nan 0.000 0.431 45 L N 6.436 127.696 121.223 0.061 0.000 2.261 45 L HA 0.322 4.662 4.340 0.000 0.000 0.289 45 L C -0.654 176.239 176.870 0.039 0.000 1.059 45 L CA -0.615 54.243 54.840 0.031 0.000 0.816 45 L CB 1.155 43.227 42.059 0.022 0.000 1.191 45 L HN 0.388 nan 8.230 nan 0.000 0.431 46 L N 5.823 127.060 121.223 0.024 0.000 2.257 46 L HA 0.308 4.648 4.340 0.000 0.000 0.290 46 L C -0.043 176.835 176.870 0.014 0.000 1.044 46 L CA 0.073 54.926 54.840 0.021 0.000 0.810 46 L CB 0.911 42.980 42.059 0.017 0.000 1.193 46 L HN 0.403 nan 8.230 nan 0.000 0.425 47 K N 3.731 124.140 120.400 0.014 0.000 2.183 47 K HA 0.275 4.595 4.320 0.000 0.000 0.274 47 K C -0.164 176.439 176.600 0.005 0.000 1.009 47 K CA -0.224 56.069 56.287 0.009 0.000 0.888 47 K CB 0.953 33.459 32.500 0.010 0.000 1.078 47 K HN 0.819 nan 8.250 nan 0.000 0.459 48 N N 1.376 120.078 118.700 0.003 0.000 3.400 48 N HA -0.012 4.728 4.740 0.000 0.000 0.246 48 N C 0.553 176.063 175.510 -0.000 0.000 1.034 48 N CA 0.939 53.989 53.050 0.000 0.000 1.158 48 N CB 0.573 39.059 38.487 -0.002 0.000 1.349 48 N HN 0.505 nan 8.380 nan 0.000 0.865 49 T N -2.115 112.439 114.554 0.000 0.000 2.969 49 T HA 0.461 4.811 4.350 0.000 0.000 0.258 49 T C -0.007 174.694 174.700 0.001 0.000 0.962 49 T CA 0.067 62.168 62.100 0.000 0.000 0.903 49 T CB 0.455 69.323 68.868 -0.000 0.000 1.177 49 T HN 0.187 nan 8.240 nan 0.000 0.511 50 V N 0.788 120.704 119.914 0.002 0.000 3.120 50 V HA 0.708 4.828 4.120 0.000 0.000 0.303 50 V C -1.323 174.773 176.094 0.004 0.000 1.238 50 V CA -0.803 61.499 62.300 0.003 0.000 1.008 50 V CB 2.222 34.047 31.823 0.004 0.000 1.064 50 V HN 0.286 nan 8.190 nan 0.000 0.434 51 S N 4.415 120.117 115.700 0.004 0.000 2.481 51 S HA 0.403 4.874 4.470 0.000 0.000 0.276 51 S C -0.299 174.304 174.600 0.005 0.000 1.247 51 S CA -0.198 58.005 58.200 0.005 0.000 1.053 51 S CB 0.144 63.346 63.200 0.004 0.000 0.925 51 S HN 0.908 nan 8.310 nan 0.000 0.491 52 Q N 4.608 124.412 119.800 0.006 0.000 2.282 52 Q HA 0.543 4.883 4.340 0.000 0.000 0.260 52 Q C -0.647 175.353 176.000 0.000 0.000 0.964 52 Q CA -0.836 54.971 55.803 0.008 0.000 0.880 52 Q CB 1.401 30.146 28.738 0.013 0.000 1.286 52 Q HN 0.702 nan 8.270 nan 0.000 0.445 53 M N 3.627 123.221 119.600 -0.010 0.000 2.108 53 M HA 0.336 4.817 4.480 0.000 0.000 0.354 53 M C -1.594 174.671 176.300 -0.058 0.000 1.229 53 M CA -0.726 54.541 55.300 -0.056 0.000 1.081 53 M CB 1.113 33.655 32.600 -0.097 0.000 1.606 53 M HN 0.623 nan 8.290 nan 0.000 0.467 54 V N 6.138 126.016 119.914 -0.060 0.000 2.398 54 V HA 0.281 4.401 4.120 0.000 0.000 0.286 54 V C -0.901 175.165 176.094 -0.047 0.000 1.026 54 V CA -0.667 61.634 62.300 0.001 0.000 0.868 54 V CB 1.063 32.908 31.823 0.036 0.000 0.982 54 V HN 0.647 nan 8.190 nan 0.000 0.443 55 Y N 3.666 124.009 120.300 0.072 0.000 2.402 55 Y HA 0.150 4.701 4.550 0.000 0.000 0.333 55 Y C 1.590 177.543 175.900 0.090 0.000 1.076 55 Y CA 0.028 58.184 58.100 0.092 0.000 1.299 55 Y CB 0.778 39.283 38.460 0.075 0.000 1.197 55 Y HN 0.590 nan 8.280 nan 0.000 0.517 56 K N 2.498 123.027 120.400 0.215 0.000 2.152 56 K HA -0.208 4.112 4.320 0.000 0.000 0.206 56 K C 2.012 178.701 176.600 0.147 0.000 1.048 56 K CA 1.221 57.595 56.287 0.145 0.000 0.933 56 K CB -0.086 32.478 32.500 0.108 0.000 0.721 56 K HN 0.818 nan 8.250 nan 0.000 0.447 57 A N 1.052 123.994 122.820 0.203 0.000 2.070 57 A HA -0.064 4.257 4.320 0.000 0.000 0.220 57 A C 2.055 179.702 177.584 0.104 0.000 1.159 57 A CA 1.683 53.806 52.037 0.142 0.000 0.656 57 A CB -0.338 18.746 19.000 0.140 0.000 0.800 57 A HN 0.317 nan 8.150 nan 0.000 0.453 58 A N -0.962 121.934 122.820 0.126 0.000 2.308 58 A HA 0.502 4.822 4.320 0.000 0.000 0.217 58 A C 0.547 178.183 177.584 0.086 0.000 1.216 58 A CA -0.241 51.853 52.037 0.096 0.000 0.864 58 A CB -0.143 18.922 19.000 0.109 0.000 0.902 58 A HN 0.392 nan 8.150 nan 0.000 0.499 59 I N 0.755 121.376 120.570 0.085 0.000 2.353 59 I HA 0.147 4.317 4.170 0.000 0.000 0.293 59 I C 1.545 177.697 176.117 0.058 0.000 0.992 59 I CA -0.123 61.223 61.300 0.077 0.000 1.268 59 I CB 2.007 40.049 38.000 0.070 0.000 1.387 59 I HN 0.307 nan 8.210 nan 0.000 0.478 60 S N 2.701 118.442 115.700 0.068 0.000 2.412 60 S HA 0.078 4.548 4.470 0.000 0.000 0.223 60 S C 0.779 175.384 174.600 0.009 0.000 1.048 60 S CA 0.191 58.411 58.200 0.034 0.000 0.954 60 S CB 0.422 63.643 63.200 0.036 0.000 0.840 60 S HN 0.692 nan 8.310 nan 0.000 0.503 61 T N 0.580 115.161 114.554 0.045 0.000 2.932 61 T HA 0.562 4.913 4.350 0.000 0.000 0.318 61 T C -2.113 172.653 174.700 0.110 0.000 1.265 61 T CA -0.559 61.547 62.100 0.011 0.000 1.036 61 T CB 1.896 70.698 68.868 -0.111 0.000 1.209 61 T HN 0.091 nan 8.240 nan 0.000 0.484 62 V N 4.272 124.237 119.914 0.086 0.000 2.357 62 V HA 0.573 4.694 4.120 0.000 0.000 0.284 62 V C -0.368 175.830 176.094 0.172 0.000 1.018 62 V CA -0.632 61.758 62.300 0.150 0.000 0.841 62 V CB 1.494 33.406 31.823 0.149 0.000 0.991 62 V HN 0.734 nan 8.190 nan 0.000 0.437 63 V N 7.361 127.393 119.914 0.197 0.000 2.350 63 V HA 0.389 4.510 4.120 0.000 0.000 0.285 63 V C -2.413 173.761 176.094 0.133 0.000 1.014 63 V CA -2.027 60.374 62.300 0.170 0.000 0.831 63 V CB 1.599 33.546 31.823 0.206 0.000 1.000 63 V HN 0.690 nan 8.190 nan 0.000 0.433 64 P HA 0.170 nan 4.420 nan 0.000 0.271 64 P C 1.024 178.350 177.300 0.043 0.000 1.218 64 P CA -0.135 62.991 63.100 0.043 0.000 0.780 64 P CB 0.906 32.606 31.700 0.001 0.000 0.901 65 S N 2.590 118.305 115.700 0.026 0.000 2.382 65 S HA -0.145 4.325 4.470 0.000 0.000 0.228 65 S C 0.714 175.325 174.600 0.019 0.000 1.027 65 S CA 0.717 58.931 58.200 0.024 0.000 0.991 65 S CB -0.568 62.640 63.200 0.013 0.000 0.823 65 S HN 0.583 nan 8.310 nan 0.000 0.469 66 R N 0.642 121.147 120.500 0.008 0.000 2.854 66 R HA 0.777 5.118 4.340 0.000 0.000 0.271 66 R C -3.574 172.727 176.300 0.002 0.000 0.994 66 R CA -2.414 53.689 56.100 0.006 0.000 0.945 66 R CB -0.974 29.326 30.300 -0.000 0.000 1.194 66 R HN -0.091 nan 8.270 nan 0.000 0.476 67 P HA 0.018 nan 4.420 nan 0.000 0.265 67 P C -0.906 176.390 177.300 -0.007 0.000 1.187 67 P CA -0.222 62.884 63.100 0.010 0.000 0.766 67 P CB 0.518 32.225 31.700 0.011 0.000 0.820 68 V N 4.123 124.031 119.914 -0.008 0.000 2.604 68 V HA 0.425 4.545 4.120 0.000 0.000 0.305 68 V C -0.126 175.961 176.094 -0.013 0.000 1.043 68 V CA -0.749 61.526 62.300 -0.043 0.000 0.888 68 V CB 2.056 33.796 31.823 -0.138 0.000 0.995 68 V HN 0.520 nan 8.190 nan 0.000 0.429 69 R N 4.264 124.753 120.500 -0.017 0.000 2.368 69 R HA 0.743 5.084 4.340 0.000 0.000 0.302 69 R C -0.883 175.421 176.300 0.007 0.000 1.002 69 R CA -0.458 55.644 56.100 0.003 0.000 0.929 69 R CB 0.527 30.827 30.300 0.000 0.000 1.073 69 R HN 0.424 nan 8.270 nan 0.000 0.464 70 L N 0.000 121.241 121.223 0.030 0.000 2.949 70 L HA 0.000 4.340 4.340 0.000 0.000 0.249 70 L CA 0.000 54.863 54.840 0.039 0.000 0.813 70 L CB 0.000 42.100 42.059 0.069 0.000 0.961 70 L HN 0.000 nan 8.230 nan 0.000 0.502