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 1pug_1_D DATA FIRST_RESID 21 DATA SEQUENCE MQKMQEEIAQ LEVTGESGAG LVKVTINGAH NCRRVEIDPS LLEDDKEMLE DATA SEQUENCE DLVAAAFNDA ARRIEETQKE KMASV 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 21 M HA 0.000 nan 4.480 nan 0.000 0.000 21 M C 0.000 176.303 176.300 0.005 0.000 0.000 21 M CA 0.000 55.302 55.300 0.003 0.000 0.000 21 M CB 0.000 32.602 32.600 0.003 0.000 0.000 22 Q N 1.597 121.400 119.800 0.004 0.000 2.324 22 Q HA 0.215 4.553 4.340 -0.003 0.000 0.207 22 Q C 1.419 177.422 176.000 0.005 0.000 0.928 22 Q CA 0.860 56.666 55.803 0.005 0.000 0.890 22 Q CB 0.526 29.268 28.738 0.005 0.000 1.001 22 Q HN 0.459 nan 8.270 nan 0.000 0.517 23 K N 0.782 121.184 120.400 0.003 0.000 2.362 23 K HA -0.122 4.196 4.320 -0.003 0.000 0.200 23 K C 1.958 178.558 176.600 0.001 0.000 1.046 23 K CA 1.263 57.551 56.287 0.002 0.000 0.952 23 K CB -0.241 32.259 32.500 0.001 0.000 0.753 23 K HN 0.536 nan 8.250 nan 0.000 0.466 24 M N -0.414 119.187 119.600 0.002 0.000 2.098 24 M HA -0.088 4.390 4.480 -0.003 0.000 0.262 24 M C 1.996 178.297 176.300 0.002 0.000 1.072 24 M CA 1.542 56.843 55.300 0.001 0.000 1.133 24 M CB -0.379 32.221 32.600 0.001 0.000 1.344 24 M HN -0.112 nan 8.290 nan 0.000 0.414 25 Q N 0.491 120.294 119.800 0.006 0.000 2.443 25 Q HA -0.199 4.139 4.340 -0.003 0.000 0.213 25 Q C 1.926 177.931 176.000 0.007 0.000 0.982 25 Q CA 1.526 57.335 55.803 0.009 0.000 0.894 25 Q CB -0.119 28.626 28.738 0.013 0.000 0.947 25 Q HN 0.698 nan 8.270 nan 0.000 0.480 26 E N 0.384 120.587 120.200 0.004 0.000 2.140 26 E HA -0.130 4.219 4.350 -0.003 0.000 0.191 26 E C 1.215 177.814 176.600 -0.002 0.000 0.973 26 E CA 0.477 56.878 56.400 0.002 0.000 0.829 26 E CB 0.278 29.979 29.700 0.002 0.000 0.781 26 E HN 0.402 nan 8.360 nan 0.000 0.466 27 E N 0.438 120.636 120.200 -0.004 0.000 2.031 27 E HA -0.188 4.160 4.350 -0.003 0.000 0.193 27 E C 2.144 178.736 176.600 -0.013 0.000 0.994 27 E CA 1.239 57.634 56.400 -0.008 0.000 0.800 27 E CB -0.060 29.635 29.700 -0.008 0.000 0.752 27 E HN 0.160 nan 8.360 nan 0.000 0.447 28 I N 1.335 121.898 120.570 -0.012 0.000 2.127 28 I HA -0.278 3.890 4.170 -0.003 0.000 0.241 28 I C 2.361 178.463 176.117 -0.026 0.000 1.075 28 I CA 1.401 62.689 61.300 -0.021 0.000 1.334 28 I CB -0.816 37.176 38.000 -0.013 0.000 1.040 28 I HN 0.066 nan 8.210 nan 0.000 0.405 29 A N -0.526 122.287 122.820 -0.011 0.000 1.985 29 A HA -0.341 3.977 4.320 -0.003 0.000 0.223 29 A C 2.166 179.740 177.584 -0.018 0.000 1.189 29 A CA 2.452 54.484 52.037 -0.007 0.000 0.658 29 A CB -0.741 18.262 19.000 0.005 0.000 0.820 29 A HN 0.656 nan 8.150 nan 0.000 0.464 30 Q N -1.590 118.199 119.800 -0.019 0.000 2.352 30 Q HA 0.350 4.688 4.340 -0.003 0.000 0.212 30 Q C 0.360 176.342 176.000 -0.030 0.000 0.888 30 Q CA -0.307 55.483 55.803 -0.021 0.000 0.934 30 Q CB 0.171 28.901 28.738 -0.013 0.000 1.093 30 Q HN 0.650 nan 8.270 nan 0.000 0.523 31 L N 2.233 123.434 121.223 -0.036 0.000 2.559 31 L HA 0.021 4.359 4.340 -0.003 0.000 0.274 31 L C -0.495 176.338 176.870 -0.062 0.000 1.205 31 L CA 0.586 55.400 54.840 -0.044 0.000 0.907 31 L CB 0.533 42.565 42.059 -0.044 0.000 1.153 31 L HN -0.026 nan 8.230 nan 0.000 0.490 32 E N 4.824 124.990 120.200 -0.056 0.000 2.191 32 E HA 0.513 4.861 4.350 -0.003 0.000 0.278 32 E C -0.866 175.692 176.600 -0.070 0.000 0.972 32 E CA -0.773 55.588 56.400 -0.066 0.000 0.804 32 E CB 2.073 31.745 29.700 -0.047 0.000 1.110 32 E HN 0.617 nan 8.360 nan 0.000 0.394 33 V N -0.124 119.736 119.914 -0.091 0.000 2.864 33 V HA 0.629 4.747 4.120 -0.003 0.000 0.314 33 V C -0.317 175.727 176.094 -0.084 0.000 1.073 33 V CA -0.639 61.610 62.300 -0.085 0.000 0.956 33 V CB 2.085 33.847 31.823 -0.101 0.000 1.023 33 V HN 0.535 nan 8.190 nan 0.000 0.435 34 T N 3.141 117.657 114.554 -0.064 0.000 2.772 34 T HA 0.696 5.044 4.350 -0.003 0.000 0.288 34 T C 0.330 174.998 174.700 -0.053 0.000 0.994 34 T CA 0.223 62.292 62.100 -0.052 0.000 0.951 34 T CB 0.889 69.737 68.868 -0.033 0.000 0.933 34 T HN 1.311 nan 8.240 nan 0.000 0.447 35 G N 2.406 111.170 108.800 -0.060 0.000 2.451 35 G HA2 0.670 4.629 3.960 -0.003 0.000 0.303 35 G HA3 0.670 4.629 3.960 -0.003 0.000 0.303 35 G C -0.703 174.188 174.900 -0.014 0.000 1.166 35 G CA -0.546 44.528 45.100 -0.044 0.000 0.884 35 G HN 0.634 nan 8.290 nan 0.000 0.514 36 E N -1.189 119.009 120.200 -0.004 0.000 2.416 36 E HA 0.494 4.842 4.350 -0.003 0.000 0.273 36 E C -0.097 176.513 176.600 0.015 0.000 0.935 36 E CA -0.594 55.810 56.400 0.007 0.000 0.784 36 E CB 2.122 31.822 29.700 0.001 0.000 1.301 36 E HN 0.523 nan 8.360 nan 0.000 0.454 37 S N -1.248 114.463 115.700 0.018 0.000 2.546 37 S HA 0.149 4.617 4.470 -0.003 0.000 0.282 37 S C 0.808 175.417 174.600 0.016 0.000 1.074 37 S CA 0.052 58.263 58.200 0.020 0.000 1.254 37 S CB 0.546 63.764 63.200 0.029 0.000 1.103 37 S HN 0.491 nan 8.310 nan 0.000 0.589 38 G N 1.309 110.117 108.800 0.014 0.000 4.232 38 G HA2 0.601 4.559 3.960 -0.003 0.000 0.304 38 G HA3 0.601 4.559 3.960 -0.003 0.000 0.304 38 G C 0.684 175.589 174.900 0.008 0.000 1.295 38 G CA -0.036 45.071 45.100 0.012 0.000 1.398 38 G HN 1.437 nan 8.290 nan 0.000 0.571 39 A N 0.002 122.826 122.820 0.007 0.000 2.704 39 A HA 0.188 4.506 4.320 -0.003 0.000 0.299 39 A C 1.936 179.523 177.584 0.005 0.000 1.507 39 A CA 1.703 53.743 52.037 0.005 0.000 0.776 39 A CB -1.301 17.702 19.000 0.004 0.000 1.027 39 A HN 2.574 nan 8.150 nan 0.000 0.475 40 G N -2.984 105.820 108.800 0.006 0.000 2.175 40 G HA2 -0.250 3.708 3.960 -0.003 0.000 0.244 40 G HA3 -0.250 3.708 3.960 -0.003 0.000 0.244 40 G C 0.670 175.574 174.900 0.007 0.000 0.982 40 G CA 0.544 45.647 45.100 0.005 0.000 0.641 40 G HN 1.272 nan 8.290 nan 0.000 0.527 41 L N -0.128 121.101 121.223 0.009 0.000 2.478 41 L HA 0.298 4.636 4.340 -0.003 0.000 0.223 41 L C 0.632 177.510 176.870 0.013 0.000 1.140 41 L CA 0.523 55.369 54.840 0.009 0.000 0.842 41 L CB 0.145 42.210 42.059 0.009 0.000 0.953 41 L HN 0.163 nan 8.230 nan 0.000 0.452 42 V N -0.097 119.826 119.914 0.016 0.000 2.638 42 V HA 0.378 4.497 4.120 -0.003 0.000 0.306 42 V C -0.468 175.639 176.094 0.021 0.000 1.052 42 V CA -0.867 61.446 62.300 0.021 0.000 0.885 42 V CB 2.241 34.081 31.823 0.028 0.000 0.999 42 V HN 0.061 nan 8.190 nan 0.000 0.424 43 K N 3.030 123.443 120.400 0.021 0.000 2.427 43 K HA 0.842 5.160 4.320 -0.003 0.000 0.252 43 K C -1.761 174.854 176.600 0.024 0.000 0.931 43 K CA -0.781 55.516 56.287 0.016 0.000 0.793 43 K CB 2.909 35.413 32.500 0.008 0.000 1.211 43 K HN 0.400 nan 8.250 nan 0.000 0.426 44 V N 2.131 122.056 119.914 0.019 0.000 2.524 44 V HA 0.251 4.369 4.120 -0.003 0.000 0.297 44 V C -0.649 175.438 176.094 -0.011 0.000 1.035 44 V CA -0.760 61.558 62.300 0.030 0.000 0.867 44 V CB 2.023 33.894 31.823 0.080 0.000 1.004 44 V HN 0.787 nan 8.190 nan 0.000 0.426 45 T N 6.251 120.800 114.554 -0.009 0.000 2.799 45 T HA 0.764 5.113 4.350 -0.003 0.000 0.286 45 T C -0.515 174.158 174.700 -0.044 0.000 0.973 45 T CA -0.087 61.992 62.100 -0.036 0.000 1.035 45 T CB 1.292 70.147 68.868 -0.022 0.000 0.932 45 T HN 0.391 nan 8.240 nan 0.000 0.469 46 I N 3.438 123.950 120.570 -0.095 0.000 2.769 46 I HA 0.368 4.536 4.170 -0.003 0.000 0.298 46 I C -0.326 175.706 176.117 -0.141 0.000 1.128 46 I CA -0.748 60.478 61.300 -0.122 0.000 1.031 46 I CB 2.314 40.169 38.000 -0.242 0.000 1.235 46 I HN 0.721 nan 8.210 nan 0.000 0.423 47 N N 3.381 122.010 118.700 -0.118 0.000 2.448 47 N HA 0.337 5.075 4.740 -0.003 0.000 0.274 47 N C 0.929 176.315 175.510 -0.206 0.000 1.239 47 N CA -0.082 52.895 53.050 -0.123 0.000 0.982 47 N CB 0.417 38.868 38.487 -0.060 0.000 1.199 47 N HN 0.595 nan 8.380 nan 0.000 0.576 48 G N -1.839 106.870 108.800 -0.153 0.000 2.534 48 G HA2 -0.022 3.936 3.960 -0.003 0.000 0.217 48 G HA3 -0.022 3.936 3.960 -0.003 0.000 0.217 48 G C 1.012 175.892 174.900 -0.033 0.000 1.128 48 G CA 0.595 45.607 45.100 -0.147 0.000 0.784 48 G HN 0.808 nan 8.290 nan 0.000 0.542 49 A N 0.002 122.824 122.820 0.003 0.000 2.238 49 A HA 0.197 4.515 4.320 -0.003 0.000 0.208 49 A C 1.005 178.706 177.584 0.196 0.000 1.177 49 A CA 0.232 52.327 52.037 0.096 0.000 0.804 49 A CB -0.586 18.448 19.000 0.056 0.000 0.823 49 A HN 0.555 nan 8.150 nan 0.000 0.482 50 H N -0.365 118.714 119.070 0.014 0.000 2.655 50 H HA -0.160 4.395 4.556 -0.002 0.000 0.313 50 H C 0.093 175.466 175.328 0.075 0.000 1.141 50 H CA 0.882 56.955 56.048 0.041 0.000 1.138 50 H CB -1.503 28.313 29.762 0.091 0.000 1.446 50 H HN 0.720 nan 8.280 nan 0.000 0.415 51 N N 0.655 119.417 118.700 0.104 0.000 2.455 51 N HA 0.139 4.877 4.740 -0.003 0.000 0.280 51 N C -0.163 175.389 175.510 0.070 0.000 1.055 51 N CA -0.205 52.898 53.050 0.089 0.000 0.961 51 N CB 1.326 39.844 38.487 0.052 0.000 1.121 51 N HN 0.295 nan 8.380 nan 0.000 0.476 52 C N 5.002 124.363 119.300 0.101 0.000 2.415 52 C HA 0.407 4.865 4.460 -0.003 0.000 0.369 52 C C 1.628 176.650 174.990 0.052 0.000 1.279 52 C CA -0.513 58.559 59.018 0.090 0.000 1.886 52 C CB -0.406 27.423 27.740 0.148 0.000 2.468 52 C HN 0.772 nan 8.230 nan 0.000 0.553 53 R N 2.705 123.223 120.500 0.030 0.000 2.195 53 R HA 0.216 4.554 4.340 -0.003 0.000 0.197 53 R C 0.438 176.749 176.300 0.019 0.000 0.990 53 R CA 0.281 56.392 56.100 0.017 0.000 1.048 53 R CB -0.159 30.142 30.300 0.002 0.000 0.997 53 R HN 0.734 nan 8.270 nan 0.000 0.502 54 R N -0.156 120.358 120.500 0.023 0.000 2.579 54 R HA 0.320 4.658 4.340 -0.003 0.000 0.260 54 R C -2.010 174.308 176.300 0.030 0.000 1.103 54 R CA -0.277 55.836 56.100 0.022 0.000 0.942 54 R CB 1.473 31.780 30.300 0.011 0.000 1.251 54 R HN -0.160 nan 8.270 nan 0.000 0.450 55 V N 4.063 123.996 119.914 0.032 0.000 2.495 55 V HA 0.521 4.639 4.120 -0.003 0.000 0.298 55 V C -0.695 175.414 176.094 0.025 0.000 1.031 55 V CA -0.627 61.695 62.300 0.037 0.000 0.871 55 V CB 1.800 33.649 31.823 0.044 0.000 0.988 55 V HN 0.814 nan 8.190 nan 0.000 0.432 56 E N 5.559 125.772 120.200 0.022 0.000 2.199 56 E HA 0.684 5.032 4.350 -0.003 0.000 0.265 56 E C -1.359 175.252 176.600 0.017 0.000 0.882 56 E CA -0.631 55.779 56.400 0.017 0.000 0.759 56 E CB 2.839 32.546 29.700 0.012 0.000 1.148 56 E HN 0.509 nan 8.360 nan 0.000 0.412 57 I N 2.060 122.639 120.570 0.015 0.000 2.439 57 I HA 0.120 4.289 4.170 -0.003 0.000 0.285 57 I C -0.083 176.040 176.117 0.010 0.000 1.021 57 I CA -0.815 60.493 61.300 0.014 0.000 1.091 57 I CB 1.560 39.568 38.000 0.014 0.000 1.242 57 I HN 0.534 nan 8.210 nan 0.000 0.439 58 D N 9.029 129.435 120.400 0.010 0.000 2.583 58 D HA -0.030 4.608 4.640 -0.003 0.000 0.232 58 D C -1.389 174.915 176.300 0.007 0.000 1.128 58 D CA -0.715 53.289 54.000 0.008 0.000 0.859 58 D CB 1.485 42.289 40.800 0.007 0.000 1.169 58 D HN 0.295 nan 8.370 nan 0.000 0.481 59 P HA -0.165 nan 4.420 nan 0.000 0.222 59 P C 1.386 178.689 177.300 0.005 0.000 1.147 59 P CA 0.791 63.894 63.100 0.005 0.000 0.790 59 P CB -0.019 31.684 31.700 0.004 0.000 0.780 60 S N 0.156 115.859 115.700 0.005 0.000 2.420 60 S HA -0.156 4.313 4.470 -0.003 0.000 0.237 60 S C 1.936 176.539 174.600 0.005 0.000 1.023 60 S CA 1.032 59.234 58.200 0.004 0.000 0.991 60 S CB -1.665 61.537 63.200 0.004 0.000 0.792 60 S HN 0.153 nan 8.310 nan 0.000 0.488 61 L N 0.086 121.312 121.223 0.006 0.000 2.552 61 L HA 0.250 4.588 4.340 -0.003 0.000 0.227 61 L C 1.614 178.487 176.870 0.005 0.000 1.146 61 L CA 0.423 55.267 54.840 0.006 0.000 0.858 61 L CB -0.281 41.783 42.059 0.008 0.000 0.969 61 L HN 0.341 nan 8.230 nan 0.000 0.451 62 L N -1.150 120.076 121.223 0.005 0.000 2.592 62 L HA 0.046 4.385 4.340 -0.003 0.000 0.227 62 L C 1.492 178.364 176.870 0.003 0.000 1.127 62 L CA 0.203 55.046 54.840 0.004 0.000 0.884 62 L CB 0.106 42.167 42.059 0.004 0.000 1.065 62 L HN 0.199 nan 8.230 nan 0.000 0.457 63 E N -1.176 119.025 120.200 0.003 0.000 2.367 63 E HA 0.102 4.450 4.350 -0.003 0.000 0.204 63 E C -0.035 176.566 176.600 0.002 0.000 0.840 63 E CA 0.082 56.483 56.400 0.002 0.000 1.051 63 E CB 0.752 30.453 29.700 0.002 0.000 1.051 63 E HN 0.261 nan 8.360 nan 0.000 0.509 64 D N 0.318 120.720 120.400 0.002 0.000 2.525 64 D HA 0.076 4.715 4.640 -0.003 0.000 0.249 64 D C -0.446 175.855 176.300 0.002 0.000 1.072 64 D CA -0.452 53.550 54.000 0.002 0.000 1.067 64 D CB 0.837 41.638 40.800 0.002 0.000 1.282 64 D HN -0.162 nan 8.370 nan 0.000 0.587 65 D N 0.785 121.186 120.400 0.002 0.000 2.802 65 D HA -0.193 4.445 4.640 -0.003 0.000 0.229 65 D C 1.074 177.376 176.300 0.003 0.000 1.203 65 D CA 0.541 54.543 54.000 0.002 0.000 0.712 65 D CB -0.384 40.417 40.800 0.003 0.000 0.973 65 D HN 0.459 nan 8.370 nan 0.000 0.407 66 K N 0.468 120.869 120.400 0.002 0.000 2.103 66 K HA -0.226 4.092 4.320 -0.003 0.000 0.207 66 K C 1.636 178.237 176.600 0.001 0.000 1.048 66 K CA 1.659 57.947 56.287 0.001 0.000 0.930 66 K CB 0.125 32.625 32.500 0.000 0.000 0.716 66 K HN 0.242 nan 8.250 nan 0.000 0.444 67 E N 0.446 120.646 120.200 0.001 0.000 2.085 67 E HA -0.214 4.134 4.350 -0.003 0.000 0.194 67 E C 1.911 178.512 176.600 0.003 0.000 0.994 67 E CA 1.758 58.158 56.400 0.001 0.000 0.801 67 E CB -0.105 29.596 29.700 0.000 0.000 0.743 67 E HN 0.346 nan 8.360 nan 0.000 0.453 68 M N 0.035 119.637 119.600 0.004 0.000 2.132 68 M HA -0.110 4.368 4.480 -0.003 0.000 0.263 68 M C 2.042 178.347 176.300 0.008 0.000 1.065 68 M CA 1.008 56.311 55.300 0.006 0.000 1.122 68 M CB 0.011 32.615 32.600 0.006 0.000 1.365 68 M HN 0.235 nan 8.290 nan 0.000 0.411 69 L N 0.953 122.180 121.223 0.007 0.000 2.012 69 L HA -0.228 4.110 4.340 -0.003 0.000 0.210 69 L C 1.876 178.751 176.870 0.009 0.000 1.073 69 L CA 2.085 56.930 54.840 0.009 0.000 0.748 69 L CB -0.782 41.281 42.059 0.007 0.000 0.891 69 L HN 0.377 nan 8.230 nan 0.000 0.431 70 E N -0.621 119.582 120.200 0.005 0.000 2.058 70 E HA -0.233 4.115 4.350 -0.003 0.000 0.194 70 E C 1.815 178.418 176.600 0.005 0.000 0.997 70 E CA 1.427 57.828 56.400 0.001 0.000 0.801 70 E CB -0.237 29.461 29.700 -0.004 0.000 0.746 70 E HN 0.579 nan 8.360 nan 0.000 0.450 71 D N 0.660 121.064 120.400 0.008 0.000 2.144 71 D HA -0.107 4.531 4.640 -0.003 0.000 0.200 71 D C 2.078 178.391 176.300 0.021 0.000 0.978 71 D CA 0.773 54.781 54.000 0.012 0.000 0.833 71 D CB -0.152 40.655 40.800 0.010 0.000 0.961 71 D HN 0.156 nan 8.370 nan 0.000 0.470 72 L N 0.313 121.549 121.223 0.021 0.000 2.141 72 L HA -0.107 4.231 4.340 -0.003 0.000 0.209 72 L C 2.475 179.369 176.870 0.040 0.000 1.094 72 L CA 0.419 55.276 54.840 0.028 0.000 0.763 72 L CB -0.251 41.821 42.059 0.022 0.000 0.908 72 L HN -0.067 nan 8.230 nan 0.000 0.437 73 V N 0.150 120.086 119.914 0.037 0.000 2.358 73 V HA -0.271 3.848 4.120 -0.003 0.000 0.246 73 V C 2.765 178.906 176.094 0.078 0.000 1.047 73 V CA 1.782 64.113 62.300 0.053 0.000 1.035 73 V CB -0.779 31.064 31.823 0.033 0.000 0.658 73 V HN 0.472 nan 8.190 nan 0.000 0.452 74 A N 0.036 122.885 122.820 0.049 0.000 1.902 74 A HA -0.113 4.205 4.320 -0.003 0.000 0.217 74 A C 2.402 180.056 177.584 0.117 0.000 1.181 74 A CA 2.070 54.143 52.037 0.059 0.000 0.623 74 A CB -0.758 18.254 19.000 0.020 0.000 0.818 74 A HN 0.567 nan 8.150 nan 0.000 0.443 75 A N -0.389 122.481 122.820 0.083 0.000 1.969 75 A HA 0.241 4.559 4.320 -0.003 0.000 0.218 75 A C 2.430 180.068 177.584 0.090 0.000 1.169 75 A CA 1.823 53.907 52.037 0.079 0.000 0.635 75 A CB -0.798 18.231 19.000 0.049 0.000 0.810 75 A HN 0.971 nan 8.150 nan 0.000 0.445 76 A N -1.116 121.761 122.820 0.095 0.000 1.897 76 A HA 0.010 4.329 4.320 -0.003 0.000 0.215 76 A C 2.046 179.700 177.584 0.116 0.000 1.181 76 A CA 1.380 53.466 52.037 0.083 0.000 0.620 76 A CB -0.685 18.357 19.000 0.069 0.000 0.821 76 A HN 0.689 nan 8.150 nan 0.000 0.443 77 F N 1.342 121.301 119.950 0.015 0.000 2.134 77 F HA -0.198 4.329 4.527 -0.001 0.000 0.299 77 F C 1.992 177.810 175.800 0.030 0.000 1.097 77 F CA 1.910 59.924 58.000 0.024 0.000 1.264 77 F CB -0.118 38.899 39.000 0.029 0.000 1.001 77 F HN 0.193 nan 8.300 nan 0.000 0.479 78 N N 0.688 119.594 118.700 0.343 0.000 2.166 78 N HA -0.207 4.531 4.740 -0.003 0.000 0.186 78 N C 1.464 176.991 175.510 0.028 0.000 1.019 78 N CA 1.613 54.779 53.050 0.193 0.000 0.856 78 N CB -0.779 37.814 38.487 0.177 0.000 0.993 78 N HN 0.437 nan 8.380 nan 0.000 0.426 79 D N 0.444 120.854 120.400 0.017 0.000 2.144 79 D HA -0.028 4.611 4.640 -0.003 0.000 0.199 79 D C 1.704 177.957 176.300 -0.078 0.000 0.984 79 D CA 1.185 55.174 54.000 -0.019 0.000 0.834 79 D CB -0.016 40.781 40.800 -0.006 0.000 0.955 79 D HN 0.240 nan 8.370 nan 0.000 0.465 80 A N 0.313 123.043 122.820 -0.149 0.000 1.897 80 A HA 0.176 4.494 4.320 -0.003 0.000 0.215 80 A C 2.369 179.776 177.584 -0.296 0.000 1.181 80 A CA 1.732 53.627 52.037 -0.235 0.000 0.620 80 A CB -0.978 17.840 19.000 -0.302 0.000 0.821 80 A HN 0.285 nan 8.150 nan 0.000 0.443 81 A N -0.095 122.499 122.820 -0.376 0.000 1.908 81 A HA -0.195 4.123 4.320 -0.003 0.000 0.218 81 A C 2.258 179.802 177.584 -0.065 0.000 1.181 81 A CA 1.550 53.466 52.037 -0.202 0.000 0.627 81 A CB -0.511 18.451 19.000 -0.063 0.000 0.818 81 A HN 0.473 nan 8.150 nan 0.000 0.445 82 R N -0.765 119.707 120.500 -0.047 0.000 2.096 82 R HA -0.077 4.261 4.340 -0.003 0.000 0.235 82 R C 2.393 178.670 176.300 -0.037 0.000 1.127 82 R CA 1.398 57.486 56.100 -0.019 0.000 0.968 82 R CB -0.328 29.968 30.300 -0.006 0.000 0.861 82 R HN 0.542 nan 8.270 nan 0.000 0.440 83 R N 0.275 120.736 120.500 -0.065 0.000 2.075 83 R HA -0.020 4.319 4.340 -0.003 0.000 0.232 83 R C 2.352 178.608 176.300 -0.074 0.000 1.126 83 R CA 1.026 57.087 56.100 -0.065 0.000 0.963 83 R CB -0.202 30.052 30.300 -0.077 0.000 0.858 83 R HN 0.180 nan 8.270 nan 0.000 0.435 84 I N 0.728 121.233 120.570 -0.109 0.000 2.226 84 I HA -0.253 3.915 4.170 -0.003 0.000 0.245 84 I C 2.189 178.276 176.117 -0.050 0.000 1.100 84 I CA 1.489 62.719 61.300 -0.116 0.000 1.374 84 I CB -0.519 37.344 38.000 -0.229 0.000 1.057 84 I HN 0.303 nan 8.210 nan 0.000 0.413 85 E N 0.603 120.791 120.200 -0.021 0.000 2.072 85 E HA -0.227 4.121 4.350 -0.003 0.000 0.191 85 E C 1.989 178.587 176.600 -0.003 0.000 0.985 85 E CA 0.915 57.319 56.400 0.008 0.000 0.801 85 E CB 0.217 29.931 29.700 0.024 0.000 0.750 85 E HN 0.244 nan 8.360 nan 0.000 0.452 86 E N 0.103 120.295 120.200 -0.013 0.000 2.049 86 E HA -0.196 4.152 4.350 -0.003 0.000 0.198 86 E C 2.063 178.654 176.600 -0.014 0.000 1.007 86 E CA 1.771 58.163 56.400 -0.013 0.000 0.809 86 E CB -0.902 28.788 29.700 -0.017 0.000 0.749 86 E HN 0.272 nan 8.360 nan 0.000 0.450 87 T N 1.683 116.224 114.554 -0.022 0.000 2.516 87 T HA -0.268 4.080 4.350 -0.003 0.000 0.261 87 T C 1.794 176.487 174.700 -0.011 0.000 1.130 87 T CA 1.813 63.901 62.100 -0.021 0.000 1.193 87 T CB -0.521 68.328 68.868 -0.032 0.000 0.864 87 T HN 0.189 nan 8.240 nan 0.000 0.410 88 Q N 1.177 120.972 119.800 -0.008 0.000 2.065 88 Q HA -0.176 4.162 4.340 -0.003 0.000 0.213 88 Q C 1.065 177.067 176.000 0.005 0.000 1.012 88 Q CA 1.591 57.396 55.803 0.004 0.000 0.876 88 Q CB -0.298 28.451 28.738 0.018 0.000 0.954 88 Q HN 0.575 nan 8.270 nan 0.000 0.413 89 K N 0.616 121.019 120.400 0.005 0.000 2.758 89 K HA 0.070 4.388 4.320 -0.003 0.000 0.250 89 K C 0.790 177.391 176.600 0.001 0.000 1.268 89 K CA 0.017 56.307 56.287 0.005 0.000 1.228 89 K CB 0.470 32.974 32.500 0.007 0.000 1.715 89 K HN 0.224 nan 8.250 nan 0.000 0.334 90 E N 0.576 120.776 120.200 -0.001 0.000 2.321 90 E HA -0.034 4.314 4.350 -0.003 0.000 0.256 90 E C 0.532 177.130 176.600 -0.003 0.000 1.101 90 E CA 0.181 56.579 56.400 -0.003 0.000 1.790 90 E CB -0.020 29.677 29.700 -0.005 0.000 3.331 90 E HN 0.118 nan 8.360 nan 0.000 1.027 91 K N 0.480 120.878 120.400 -0.004 0.000 2.439 91 K HA 0.139 4.457 4.320 -0.003 0.000 0.197 91 K C 1.890 178.490 176.600 -0.001 0.000 1.041 91 K CA 1.113 57.398 56.287 -0.003 0.000 0.970 91 K CB 0.249 32.746 32.500 -0.005 0.000 0.773 91 K HN 0.177 nan 8.250 nan 0.000 0.479 92 M N -1.612 117.988 119.600 0.001 0.000 2.627 92 M HA 0.129 4.607 4.480 -0.003 0.000 0.236 92 M C 1.730 178.032 176.300 0.003 0.000 1.483 92 M CA 0.407 55.708 55.300 0.003 0.000 1.139 92 M CB 0.393 32.996 32.600 0.005 0.000 1.399 92 M HN 0.087 nan 8.290 nan 0.000 0.549 93 A N 0.148 122.969 122.820 0.002 0.000 1.872 93 A HA -0.063 4.255 4.320 -0.003 0.000 0.214 93 A C 2.036 179.620 177.584 0.001 0.000 1.187 93 A CA 2.131 54.169 52.037 0.002 0.000 0.614 93 A CB -0.758 18.244 19.000 0.002 0.000 0.826 93 A HN 0.537 nan 8.150 nan 0.000 0.442 94 S N -0.969 114.731 115.700 0.000 0.000 2.371 94 S HA 0.082 4.550 4.470 -0.003 0.000 0.224 94 S C 0.957 175.557 174.600 -0.000 0.000 1.029 94 S CA 0.921 59.121 58.200 -0.000 0.000 0.978 94 S CB -0.302 62.898 63.200 -0.001 0.000 0.833 94 S HN 0.293 nan 8.310 nan 0.000 0.466 95 V N 0.000 119.914 119.914 -0.000 0.000 2.409 95 V HA 0.000 4.118 4.120 -0.003 0.000 0.244 95 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 95 V CB 0.000 31.822 31.823 -0.001 0.000 1.184 95 V HN 0.000 nan 8.190 nan 0.000 0.556