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_L DATA FIRST_RESID 2 DATA SEQUENCE SKGHSLQDPY LNTLRKERVP VSIYLVNGIK LQGQIESFDQ FVILLKNTVS DATA SEQUENCE QMVYKAAIST VVPSRPVRLP 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 2 S HA 0.000 nan 4.470 nan 0.000 0.000 2 S C 0.000 174.585 174.600 -0.024 0.000 0.000 2 S CA 0.000 58.188 58.200 -0.020 0.000 0.000 2 S CB 0.000 63.193 63.200 -0.012 0.000 0.000 3 K N 2.199 122.588 120.400 -0.018 0.000 2.368 3 K HA 0.479 4.799 4.320 0.000 0.000 0.282 3 K C 0.788 177.369 176.600 -0.032 0.000 1.035 3 K CA 0.257 56.534 56.287 -0.016 0.000 0.973 3 K CB 0.897 33.394 32.500 -0.005 0.000 0.957 3 K HN 0.434 nan 8.250 nan 0.000 0.474 4 G N 1.197 109.970 108.800 -0.046 0.000 3.137 4 G HA2 -0.021 3.939 3.960 0.000 0.000 0.163 4 G HA3 -0.021 3.939 3.960 0.000 0.000 0.163 4 G C 0.066 174.925 174.900 -0.067 0.000 1.602 4 G CA -0.308 44.717 45.100 -0.126 0.000 1.067 4 G HN 0.661 nan 8.290 nan 0.000 0.568 5 H N 0.611 119.682 119.070 0.003 0.000 2.660 5 H HA 0.177 4.733 4.556 0.000 0.000 0.310 5 H C 2.262 177.599 175.328 0.015 0.000 1.080 5 H CA 0.285 56.337 56.048 0.007 0.000 1.145 5 H CB -0.277 29.500 29.762 0.024 0.000 1.432 5 H HN 0.362 nan 8.280 nan 0.000 0.542 6 S N -0.420 115.334 115.700 0.091 0.000 2.469 6 S HA -0.115 4.355 4.470 0.000 0.000 0.238 6 S C 1.797 176.432 174.600 0.058 0.000 0.998 6 S CA 0.742 58.978 58.200 0.061 0.000 0.957 6 S CB 0.009 63.226 63.200 0.028 0.000 0.764 6 S HN 0.321 nan 8.310 nan 0.000 0.514 7 L N 0.570 121.826 121.223 0.055 0.000 2.433 7 L HA 0.366 4.706 4.340 0.000 0.000 0.200 7 L C 2.520 179.415 176.870 0.041 0.000 1.059 7 L CA 1.159 56.019 54.840 0.034 0.000 0.835 7 L CB -1.026 41.026 42.059 -0.012 0.000 1.076 7 L HN 0.303 nan 8.230 nan 0.000 0.481 8 Q N -0.238 119.575 119.800 0.022 0.000 2.077 8 Q HA -0.250 4.090 4.340 0.000 0.000 0.206 8 Q C 1.510 177.485 176.000 -0.041 0.000 0.989 8 Q CA 2.388 58.171 55.803 -0.034 0.000 0.853 8 Q CB -0.032 28.646 28.738 -0.100 0.000 0.907 8 Q HN 0.554 nan 8.270 nan 0.000 0.418 9 D N -0.125 120.304 120.400 0.049 0.000 2.078 9 D HA -0.109 4.532 4.640 0.000 0.000 0.193 9 D C -0.760 175.595 176.300 0.092 0.000 0.990 9 D CA 1.434 55.501 54.000 0.111 0.000 0.827 9 D CB -1.548 39.387 40.800 0.225 0.000 0.975 9 D HN 0.337 nan 8.370 nan 0.000 0.451 10 P HA -0.155 nan 4.420 nan 0.000 0.215 10 P C 1.471 178.808 177.300 0.061 0.000 1.157 10 P CA 1.037 64.187 63.100 0.083 0.000 0.868 10 P CB -0.165 31.584 31.700 0.082 0.000 0.788 11 Y N 0.370 120.635 120.300 -0.059 0.000 2.070 11 Y HA -0.206 4.344 4.550 0.000 0.000 0.280 11 Y C 2.175 177.995 175.900 -0.134 0.000 1.148 11 Y CA 1.669 59.719 58.100 -0.083 0.000 1.125 11 Y CB -1.078 37.328 38.460 -0.089 0.000 0.975 11 Y HN -0.228 nan 8.280 nan 0.000 0.492 12 L N 0.029 121.159 121.223 -0.156 0.000 2.141 12 L HA -0.207 4.133 4.340 0.000 0.000 0.209 12 L C 2.299 179.005 176.870 -0.273 0.000 1.094 12 L CA 1.340 55.937 54.840 -0.404 0.000 0.763 12 L CB -0.672 40.824 42.059 -0.939 0.000 0.908 12 L HN 0.289 nan 8.230 nan 0.000 0.437 13 N N -0.129 118.521 118.700 -0.083 0.000 2.166 13 N HA -0.159 4.581 4.740 0.000 0.000 0.186 13 N C 1.727 177.252 175.510 0.024 0.000 1.019 13 N CA 1.877 55.017 53.050 0.151 0.000 0.856 13 N CB -0.087 38.518 38.487 0.196 0.000 0.993 13 N HN 0.134 nan 8.380 nan 0.000 0.426 14 T N 1.204 115.719 114.554 -0.065 0.000 2.737 14 T HA 0.007 4.357 4.350 0.000 0.000 0.265 14 T C 1.940 176.558 174.700 -0.136 0.000 1.038 14 T CA 0.881 62.922 62.100 -0.098 0.000 1.144 14 T CB -0.194 68.593 68.868 -0.134 0.000 0.866 14 T HN 0.182 nan 8.240 nan 0.000 0.434 15 L N 0.603 121.690 121.223 -0.226 0.000 2.127 15 L HA -0.087 4.254 4.340 0.000 0.000 0.211 15 L C 2.802 179.618 176.870 -0.090 0.000 1.089 15 L CA 1.322 56.044 54.840 -0.196 0.000 0.757 15 L CB -0.544 41.360 42.059 -0.259 0.000 0.899 15 L HN 0.171 nan 8.230 nan 0.000 0.434 16 R N 0.804 121.277 120.500 -0.044 0.000 2.062 16 R HA -0.151 4.189 4.340 0.000 0.000 0.229 16 R C 2.334 178.638 176.300 0.007 0.000 1.128 16 R CA 1.350 57.461 56.100 0.017 0.000 0.960 16 R CB 0.029 30.393 30.300 0.106 0.000 0.855 16 R HN 0.187 nan 8.270 nan 0.000 0.432 17 K N 0.351 120.754 120.400 0.004 0.000 2.009 17 K HA -0.123 4.197 4.320 0.000 0.000 0.210 17 K C 1.906 178.497 176.600 -0.016 0.000 1.049 17 K CA 1.787 58.073 56.287 -0.002 0.000 0.929 17 K CB 0.002 32.502 32.500 0.000 0.000 0.714 17 K HN 0.184 nan 8.250 nan 0.000 0.440 18 E N 0.583 120.763 120.200 -0.032 0.000 2.472 18 E HA -0.107 4.243 4.350 0.000 0.000 0.200 18 E C -0.064 176.518 176.600 -0.030 0.000 1.046 18 E CA 0.364 56.743 56.400 -0.035 0.000 0.871 18 E CB -0.044 29.625 29.700 -0.052 0.000 0.806 18 E HN 0.232 nan 8.360 nan 0.000 0.533 19 R N -0.111 120.372 120.500 -0.028 0.000 3.627 19 R HA -0.157 4.184 4.340 0.000 0.000 0.281 19 R C -0.313 175.970 176.300 -0.028 0.000 1.140 19 R CA 0.340 56.426 56.100 -0.022 0.000 0.761 19 R CB -2.323 27.968 30.300 -0.014 0.000 1.181 19 R HN -0.028 nan 8.270 nan 0.000 0.472 20 V N 1.223 121.112 119.914 -0.041 0.000 2.655 20 V HA 0.098 4.218 4.120 0.000 0.000 0.300 20 V C -1.491 174.583 176.094 -0.033 0.000 1.044 20 V CA -1.060 61.215 62.300 -0.041 0.000 1.095 20 V CB 0.680 32.466 31.823 -0.062 0.000 0.952 20 V HN 0.007 nan 8.190 nan 0.000 0.485 21 P HA 0.219 nan 4.420 nan 0.000 0.267 21 P C -0.559 176.731 177.300 -0.016 0.000 1.205 21 P CA 0.249 63.338 63.100 -0.018 0.000 0.765 21 P CB 0.667 32.359 31.700 -0.012 0.000 0.828 22 V N 0.532 120.436 119.914 -0.016 0.000 3.001 22 V HA 0.734 4.854 4.120 0.000 0.000 0.314 22 V C -0.490 175.596 176.094 -0.013 0.000 1.099 22 V CA -0.773 61.525 62.300 -0.003 0.000 0.989 22 V CB 2.411 34.231 31.823 -0.005 0.000 1.040 22 V HN 0.285 nan 8.190 nan 0.000 0.434 23 S N 2.997 118.700 115.700 0.005 0.000 2.456 23 S HA 0.694 5.164 4.470 0.000 0.000 0.316 23 S C -0.443 174.119 174.600 -0.063 0.000 1.089 23 S CA -0.345 57.810 58.200 -0.075 0.000 1.101 23 S CB 0.846 64.004 63.200 -0.069 0.000 0.995 23 S HN 0.666 nan 8.310 nan 0.000 0.468 24 I N 3.885 124.370 120.570 -0.142 0.000 2.312 24 I HA 0.291 4.462 4.170 0.000 0.000 0.290 24 I C -1.148 174.878 176.117 -0.152 0.000 1.008 24 I CA -0.582 60.684 61.300 -0.056 0.000 1.226 24 I CB 0.688 38.674 38.000 -0.024 0.000 1.371 24 I HN 0.574 nan 8.210 nan 0.000 0.468 25 Y N 6.570 126.879 120.300 0.015 0.000 2.341 25 Y HA 0.402 4.952 4.550 0.000 0.000 0.340 25 Y C 0.351 176.261 175.900 0.016 0.000 0.997 25 Y CA -0.467 57.642 58.100 0.014 0.000 1.149 25 Y CB 0.771 39.237 38.460 0.010 0.000 1.171 25 Y HN 0.347 nan 8.280 nan 0.000 0.494 26 L N 3.222 124.518 121.223 0.122 0.000 2.466 26 L HA 0.149 4.489 4.340 0.000 0.000 0.257 26 L C 1.478 178.403 176.870 0.092 0.000 1.189 26 L CA -0.587 54.306 54.840 0.089 0.000 0.813 26 L CB 0.650 42.744 42.059 0.058 0.000 1.118 26 L HN 0.610 nan 8.230 nan 0.000 0.471 27 V N -1.426 118.529 119.914 0.068 0.000 3.078 27 V HA -0.165 3.955 4.120 0.000 0.000 0.265 27 V C 1.462 177.584 176.094 0.046 0.000 1.122 27 V CA 1.575 63.907 62.300 0.053 0.000 1.141 27 V CB -1.216 30.632 31.823 0.041 0.000 0.735 27 V HN 1.022 nan 8.190 nan 0.000 0.498 28 N N 0.735 119.464 118.700 0.048 0.000 2.336 28 N HA 0.329 5.069 4.740 0.000 0.000 0.189 28 N C 1.391 176.932 175.510 0.051 0.000 1.113 28 N CA 0.916 53.990 53.050 0.041 0.000 0.858 28 N CB 0.656 39.162 38.487 0.032 0.000 0.970 28 N HN 0.714 nan 8.380 nan 0.000 0.471 29 G N 0.030 108.875 108.800 0.076 0.000 2.284 29 G HA2 -0.236 3.725 3.960 0.000 0.000 0.216 29 G HA3 -0.236 3.725 3.960 0.000 0.000 0.216 29 G C -0.042 174.937 174.900 0.132 0.000 1.009 29 G CA -0.033 45.130 45.100 0.105 0.000 0.625 29 G HN 0.320 nan 8.290 nan 0.000 0.501 30 I N 1.937 122.552 120.570 0.074 0.000 2.752 30 I HA 0.239 4.409 4.170 0.000 0.000 0.287 30 I C 0.775 176.874 176.117 -0.030 0.000 1.188 30 I CA 0.354 61.671 61.300 0.029 0.000 1.427 30 I CB 1.009 39.015 38.000 0.010 0.000 1.365 30 I HN 0.249 nan 8.210 nan 0.000 0.585 31 K N 7.212 127.532 120.400 -0.133 0.000 2.185 31 K HA 0.601 4.921 4.320 0.000 0.000 0.269 31 K C -1.303 175.155 176.600 -0.236 0.000 0.987 31 K CA -0.585 55.474 56.287 -0.382 0.000 0.865 31 K CB 1.008 33.116 32.500 -0.653 0.000 1.090 31 K HN 0.526 nan 8.250 nan 0.000 0.450 32 L N 3.346 124.435 121.223 -0.223 0.000 2.331 32 L HA 0.449 4.789 4.340 0.000 0.000 0.275 32 L C -0.144 176.643 176.870 -0.139 0.000 1.022 32 L CA -0.963 53.799 54.840 -0.131 0.000 0.812 32 L CB 1.860 43.873 42.059 -0.077 0.000 1.257 32 L HN 0.682 nan 8.230 nan 0.000 0.435 33 Q N 0.497 120.243 119.800 -0.090 0.000 2.413 33 Q HA 0.794 5.134 4.340 0.000 0.000 0.276 33 Q C -0.334 175.640 176.000 -0.044 0.000 1.099 33 Q CA -0.610 55.150 55.803 -0.071 0.000 0.814 33 Q CB 3.114 31.814 28.738 -0.064 0.000 1.379 33 Q HN 0.875 nan 8.270 nan 0.000 0.436 34 G N 0.661 109.441 108.800 -0.034 0.000 2.373 34 G HA2 0.033 3.993 3.960 0.000 0.000 0.250 34 G HA3 0.033 3.993 3.960 0.000 0.000 0.250 34 G C -1.790 173.099 174.900 -0.019 0.000 1.304 34 G CA -0.756 44.330 45.100 -0.023 0.000 0.948 34 G HN 0.411 nan 8.290 nan 0.000 0.474 35 Q N -0.538 119.254 119.800 -0.014 0.000 2.375 35 Q HA 0.592 4.933 4.340 0.000 0.000 0.271 35 Q C -0.624 175.374 176.000 -0.004 0.000 1.074 35 Q CA -0.847 54.949 55.803 -0.012 0.000 0.808 35 Q CB 2.896 31.628 28.738 -0.011 0.000 1.327 35 Q HN 0.471 nan 8.270 nan 0.000 0.441 36 I N 2.327 122.896 120.570 -0.002 0.000 2.329 36 I HA -0.026 4.144 4.170 0.000 0.000 0.295 36 I C 1.252 177.394 176.117 0.041 0.000 1.109 36 I CA 0.381 61.694 61.300 0.021 0.000 1.297 36 I CB 0.310 38.318 38.000 0.012 0.000 1.433 36 I HN 0.785 nan 8.210 nan 0.000 0.509 37 E N 3.278 123.500 120.200 0.037 0.000 2.112 37 E HA -0.038 4.312 4.350 0.000 0.000 0.190 37 E C 0.583 177.209 176.600 0.044 0.000 0.979 37 E CA 0.477 56.894 56.400 0.029 0.000 0.814 37 E CB 0.509 30.216 29.700 0.012 0.000 0.762 37 E HN 0.591 nan 8.360 nan 0.000 0.460 38 S N -1.841 113.900 115.700 0.068 0.000 2.625 38 S HA 0.579 5.050 4.470 0.000 0.000 0.271 38 S C -1.922 172.781 174.600 0.171 0.000 1.161 38 S CA -0.794 57.440 58.200 0.057 0.000 0.820 38 S CB 0.931 64.119 63.200 -0.020 0.000 1.137 38 S HN 0.211 nan 8.310 nan 0.000 0.470 39 F N 0.960 120.891 119.950 -0.031 0.000 2.703 39 F HA 0.719 5.246 4.527 0.000 0.000 0.308 39 F C -1.142 174.636 175.800 -0.038 0.000 1.126 39 F CA -0.774 57.203 58.000 -0.039 0.000 0.959 39 F CB 0.880 39.855 39.000 -0.041 0.000 1.297 39 F HN 0.630 nan 8.300 nan 0.000 0.441 40 D N 1.373 121.798 120.400 0.043 0.000 2.801 40 D HA 0.185 4.825 4.640 0.000 0.000 0.277 40 D C 0.194 176.514 176.300 0.033 0.000 1.125 40 D CA -0.364 53.607 54.000 -0.048 0.000 1.102 40 D CB 1.527 42.312 40.800 -0.024 0.000 1.400 40 D HN 0.843 nan 8.370 nan 0.000 0.601 41 Q N -1.124 118.609 119.800 -0.112 0.000 2.181 41 Q HA -0.137 4.203 4.340 0.000 0.000 0.205 41 Q C 1.025 176.738 176.000 -0.478 0.000 0.980 41 Q CA 1.843 57.433 55.803 -0.355 0.000 0.862 41 Q CB -0.067 28.308 28.738 -0.604 0.000 0.905 41 Q HN 0.494 nan 8.270 nan 0.000 0.429 42 F N -1.191 118.797 119.950 0.063 0.000 2.592 42 F HA 0.165 4.692 4.527 0.000 0.000 0.280 42 F C 0.720 176.533 175.800 0.020 0.000 1.083 42 F CA -0.179 57.864 58.000 0.072 0.000 1.365 42 F CB 0.465 39.531 39.000 0.111 0.000 1.100 42 F HN -0.060 nan 8.300 nan 0.000 0.633 43 V N -1.131 118.851 119.914 0.113 0.000 3.113 43 V HA 0.655 4.776 4.120 0.000 0.000 0.316 43 V C -0.617 175.495 176.094 0.030 0.000 1.125 43 V CA -1.323 60.950 62.300 -0.045 0.000 1.026 43 V CB 2.658 34.327 31.823 -0.257 0.000 1.080 43 V HN 0.017 nan 8.190 nan 0.000 0.444 44 I N 2.055 122.626 120.570 0.003 0.000 2.498 44 I HA 0.424 4.594 4.170 0.000 0.000 0.290 44 I C -1.083 175.042 176.117 0.013 0.000 1.032 44 I CA -0.743 60.590 61.300 0.055 0.000 1.073 44 I CB 1.952 39.976 38.000 0.039 0.000 1.251 44 I HN 0.607 nan 8.210 nan 0.000 0.426 45 L N 7.788 129.031 121.223 0.033 0.000 2.261 45 L HA 0.432 4.772 4.340 0.000 0.000 0.289 45 L C -1.013 175.866 176.870 0.015 0.000 1.059 45 L CA -0.127 54.717 54.840 0.008 0.000 0.816 45 L CB 0.875 42.937 42.059 0.004 0.000 1.191 45 L HN 0.472 nan 8.230 nan 0.000 0.431 46 L N 5.751 126.975 121.223 0.001 0.000 2.272 46 L HA 0.451 4.791 4.340 0.000 0.000 0.289 46 L C -0.308 176.559 176.870 -0.005 0.000 1.032 46 L CA -0.101 54.738 54.840 -0.001 0.000 0.810 46 L CB 0.894 42.949 42.059 -0.008 0.000 1.205 46 L HN 0.649 nan 8.230 nan 0.000 0.422 47 K N 4.385 124.782 120.400 -0.004 0.000 2.234 47 K HA 0.310 4.630 4.320 0.000 0.000 0.277 47 K C -0.623 175.971 176.600 -0.010 0.000 1.038 47 K CA -0.160 56.123 56.287 -0.006 0.000 0.888 47 K CB 0.815 33.313 32.500 -0.004 0.000 1.091 47 K HN 0.877 nan 8.250 nan 0.000 0.467 48 N N 0.823 119.517 118.700 -0.010 0.000 2.426 48 N HA 0.039 4.779 4.740 0.000 0.000 0.171 48 N C 1.152 176.657 175.510 -0.009 0.000 1.643 48 N CA 0.102 53.145 53.050 -0.012 0.000 1.131 48 N CB 0.708 39.186 38.487 -0.015 0.000 1.641 48 N HN 0.419 nan 8.380 nan 0.000 0.302 49 T N -0.431 114.118 114.554 -0.009 0.000 2.708 49 T HA -0.019 4.331 4.350 0.000 0.000 0.266 49 T C 0.744 175.440 174.700 -0.006 0.000 1.037 49 T CA 1.797 63.893 62.100 -0.007 0.000 1.146 49 T CB -0.526 68.338 68.868 -0.006 0.000 0.865 49 T HN 0.252 nan 8.240 nan 0.000 0.435 50 V N 0.291 120.202 119.914 -0.005 0.000 3.103 50 V HA 0.811 4.931 4.120 0.000 0.000 0.318 50 V C -0.127 175.963 176.094 -0.005 0.000 1.114 50 V CA -0.679 61.618 62.300 -0.004 0.000 1.020 50 V CB 1.669 33.490 31.823 -0.003 0.000 1.085 50 V HN 0.446 nan 8.190 nan 0.000 0.446 51 S N 2.052 117.749 115.700 -0.005 0.000 2.452 51 S HA 0.564 5.034 4.470 0.000 0.000 0.284 51 S C -0.329 174.267 174.600 -0.006 0.000 1.171 51 S CA -0.638 57.559 58.200 -0.006 0.000 1.064 51 S CB 0.584 63.780 63.200 -0.006 0.000 0.967 51 S HN 1.129 nan 8.310 nan 0.000 0.484 52 Q N 3.366 123.162 119.800 -0.007 0.000 2.309 52 Q HA 0.579 4.919 4.340 0.000 0.000 0.264 52 Q C -0.904 175.087 176.000 -0.015 0.000 1.008 52 Q CA -0.971 54.828 55.803 -0.006 0.000 0.853 52 Q CB 1.605 30.343 28.738 -0.001 0.000 1.314 52 Q HN 0.783 nan 8.270 nan 0.000 0.448 53 M N 3.238 122.823 119.600 -0.025 0.000 2.144 53 M HA 0.334 4.814 4.480 0.000 0.000 0.356 53 M C -1.532 174.725 176.300 -0.072 0.000 1.217 53 M CA -0.684 54.574 55.300 -0.071 0.000 1.087 53 M CB 1.069 33.600 32.600 -0.115 0.000 1.609 53 M HN 0.621 nan 8.290 nan 0.000 0.467 54 V N 6.028 125.896 119.914 -0.078 0.000 2.398 54 V HA 0.289 4.409 4.120 0.000 0.000 0.286 54 V C -0.970 175.087 176.094 -0.062 0.000 1.026 54 V CA -0.689 61.601 62.300 -0.017 0.000 0.868 54 V CB 1.069 32.900 31.823 0.014 0.000 0.982 54 V HN 0.659 nan 8.190 nan 0.000 0.443 55 Y N 3.627 123.959 120.300 0.053 0.000 2.393 55 Y HA 0.197 4.748 4.550 0.000 0.000 0.338 55 Y C 1.602 177.542 175.900 0.068 0.000 1.029 55 Y CA -0.077 58.065 58.100 0.071 0.000 1.239 55 Y CB 0.950 39.445 38.460 0.058 0.000 1.170 55 Y HN 0.598 nan 8.280 nan 0.000 0.515 56 K N 2.480 122.997 120.400 0.194 0.000 2.152 56 K HA -0.226 4.094 4.320 0.000 0.000 0.206 56 K C 1.984 178.664 176.600 0.133 0.000 1.048 56 K CA 1.330 57.693 56.287 0.125 0.000 0.933 56 K CB -0.104 32.446 32.500 0.084 0.000 0.721 56 K HN 0.802 nan 8.250 nan 0.000 0.447 57 A N 1.027 123.956 122.820 0.183 0.000 2.125 57 A HA -0.046 4.275 4.320 0.000 0.000 0.219 57 A C 2.037 179.679 177.584 0.096 0.000 1.156 57 A CA 1.626 53.740 52.037 0.129 0.000 0.671 57 A CB -0.332 18.743 19.000 0.125 0.000 0.794 57 A HN 0.324 nan 8.150 nan 0.000 0.459 58 A N -0.938 121.952 122.820 0.117 0.000 2.348 58 A HA 0.499 4.820 4.320 0.000 0.000 0.224 58 A C 0.551 178.183 177.584 0.080 0.000 1.227 58 A CA -0.260 51.830 52.037 0.088 0.000 0.885 58 A CB -0.095 18.965 19.000 0.099 0.000 0.933 58 A HN 0.386 nan 8.150 nan 0.000 0.506 59 I N 0.905 121.523 120.570 0.080 0.000 2.365 59 I HA 0.137 4.307 4.170 0.000 0.000 0.291 59 I C 1.592 177.746 176.117 0.061 0.000 1.004 59 I CA -0.074 61.269 61.300 0.071 0.000 1.311 59 I CB 1.946 39.983 38.000 0.061 0.000 1.401 59 I HN 0.321 nan 8.210 nan 0.000 0.491 60 S N 2.808 118.552 115.700 0.073 0.000 2.412 60 S HA 0.063 4.534 4.470 0.000 0.000 0.223 60 S C 0.793 175.419 174.600 0.043 0.000 1.048 60 S CA 0.227 58.459 58.200 0.053 0.000 0.954 60 S CB 0.405 63.637 63.200 0.053 0.000 0.840 60 S HN 0.696 nan 8.310 nan 0.000 0.503 61 T N 0.591 115.196 114.554 0.085 0.000 2.932 61 T HA 0.575 4.926 4.350 0.000 0.000 0.318 61 T C -2.092 172.695 174.700 0.145 0.000 1.265 61 T CA -0.587 61.557 62.100 0.073 0.000 1.036 61 T CB 1.893 70.771 68.868 0.017 0.000 1.209 61 T HN 0.113 nan 8.240 nan 0.000 0.484 62 V N 4.375 124.355 119.914 0.109 0.000 2.378 62 V HA 0.578 4.698 4.120 0.000 0.000 0.288 62 V C -0.400 175.800 176.094 0.176 0.000 1.016 62 V CA -0.642 61.746 62.300 0.147 0.000 0.840 62 V CB 1.474 33.383 31.823 0.143 0.000 0.994 62 V HN 0.752 nan 8.190 nan 0.000 0.431 63 V N 7.221 127.248 119.914 0.190 0.000 2.326 63 V HA 0.383 4.504 4.120 0.000 0.000 0.281 63 V C -2.357 173.813 176.094 0.126 0.000 1.015 63 V CA -1.958 60.445 62.300 0.172 0.000 0.823 63 V CB 1.538 33.493 31.823 0.221 0.000 1.009 63 V HN 0.681 nan 8.190 nan 0.000 0.436 64 P HA 0.207 nan 4.420 nan 0.000 0.269 64 P C 0.878 178.203 177.300 0.042 0.000 1.215 64 P CA 0.094 63.222 63.100 0.046 0.000 0.780 64 P CB 0.782 32.495 31.700 0.023 0.000 0.898 65 S N 0.442 116.154 115.700 0.020 0.000 2.406 65 S HA -0.062 4.409 4.470 0.000 0.000 0.228 65 S C 0.694 175.304 174.600 0.017 0.000 1.020 65 S CA 1.037 59.249 58.200 0.020 0.000 0.965 65 S CB -0.355 62.849 63.200 0.008 0.000 0.798 65 S HN 0.546 nan 8.310 nan 0.000 0.488 66 R N 0.138 120.644 120.500 0.010 0.000 2.740 66 R HA 0.594 4.934 4.340 0.000 0.000 0.273 66 R C -3.592 172.712 176.300 0.008 0.000 0.998 66 R CA -2.205 53.900 56.100 0.008 0.000 0.900 66 R CB -0.915 29.386 30.300 0.001 0.000 1.223 66 R HN -0.243 nan 8.270 nan 0.000 0.466 67 P HA 0.006 nan 4.420 nan 0.000 0.264 67 P C -0.673 176.630 177.300 0.004 0.000 1.173 67 P CA -0.268 62.843 63.100 0.018 0.000 0.761 67 P CB 0.432 32.141 31.700 0.016 0.000 0.794 68 V N 1.073 120.992 119.914 0.008 0.000 2.962 68 V HA 0.837 4.957 4.120 0.000 0.000 0.313 68 V C -0.650 175.449 176.094 0.007 0.000 1.099 68 V CA -1.051 61.236 62.300 -0.021 0.000 0.971 68 V CB 2.593 34.358 31.823 -0.097 0.000 1.028 68 V HN 0.572 nan 8.190 nan 0.000 0.430 69 R N 2.946 123.444 120.500 -0.003 0.000 2.637 69 R HA 0.778 5.118 4.340 0.000 0.000 0.291 69 R C -1.912 174.396 176.300 0.014 0.000 0.963 69 R CA -0.672 55.438 56.100 0.017 0.000 0.901 69 R CB 1.703 32.011 30.300 0.012 0.000 1.160 69 R HN 0.676 nan 8.270 nan 0.000 0.457 70 L N 2.204 123.450 121.223 0.039 0.000 2.331 70 L HA 0.526 4.866 4.340 0.000 0.000 0.275 70 L C -1.611 175.277 176.870 0.030 0.000 1.022 70 L CA -1.667 53.197 54.840 0.041 0.000 0.812 70 L CB 0.222 42.329 42.059 0.080 0.000 1.257 70 L HN 0.606 nan 8.230 nan 0.000 0.435 71 P HA 0.000 nan 4.420 nan 0.000 0.216 71 P CA 0.000 63.113 63.100 0.021 0.000 0.800 71 P CB 0.000 31.712 31.700 0.021 0.000 0.726