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 3ny1_1_A DATA FIRST_RESID 95 DATA SEQUENCE GSQLCGRVFK SGETTYSCRD CAIDPTCVLC MDCFQDSVHK NHRYKMHTST DATA SEQUENCE GGGFCDCGDT EAWKTGPFCV NHE 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 95 G HA2 0.000 nan 3.960 nan 0.000 0.000 95 G HA3 0.000 3.900 3.960 -0.100 0.000 0.000 95 G C 0.000 174.847 174.900 -0.088 0.000 0.000 95 G CA 0.000 45.050 45.100 -0.084 0.000 0.000 96 S N -0.982 114.641 115.700 -0.128 0.000 2.428 96 S HA 0.038 4.448 4.470 -0.100 0.000 0.230 96 S C 0.653 175.196 174.600 -0.094 0.000 1.014 96 S CA 0.922 59.053 58.200 -0.114 0.000 0.957 96 S CB -0.021 63.084 63.200 -0.158 0.000 0.784 96 S HN 0.498 nan 8.310 nan 0.000 0.499 97 Q N 0.530 120.257 119.800 -0.122 0.000 2.256 97 Q HA 0.471 4.751 4.340 -0.100 0.000 0.257 97 Q C 1.050 177.005 176.000 -0.076 0.000 0.936 97 Q CA -0.359 55.396 55.803 -0.081 0.000 0.903 97 Q CB 1.640 30.320 28.738 -0.098 0.000 1.263 97 Q HN 0.266 nan 8.270 nan 0.000 0.440 98 L N 0.394 121.580 121.223 -0.062 0.000 2.012 98 L HA -0.261 4.019 4.340 -0.100 0.000 0.210 98 L C 2.228 178.896 176.870 -0.337 0.000 1.073 98 L CA 1.513 56.285 54.840 -0.113 0.000 0.748 98 L CB -0.209 41.831 42.059 -0.031 0.000 0.891 98 L HN 0.768 nan 8.230 nan 0.000 0.431 99 C N -0.279 118.766 119.300 -0.426 0.000 2.739 99 C HA 0.197 4.597 4.460 -0.100 0.000 0.285 99 C C 1.901 176.799 174.990 -0.154 0.000 1.301 99 C CA 0.605 59.347 59.018 -0.460 0.000 1.700 99 C CB -0.819 26.756 27.740 -0.274 0.000 2.147 99 C HN 0.765 nan 8.230 nan 0.000 0.510 100 G N 1.900 110.637 108.800 -0.105 0.000 2.295 100 G HA2 -0.263 3.637 3.960 -0.100 0.000 0.287 100 G HA3 -0.263 3.637 3.960 -0.100 0.000 0.287 100 G C 0.022 174.871 174.900 -0.085 0.000 1.055 100 G CA 0.712 45.753 45.100 -0.099 0.000 0.922 100 G HN 1.136 nan 8.290 nan 0.000 0.503 101 R N -0.941 119.505 120.500 -0.091 0.000 2.410 101 R HA 0.713 4.993 4.340 -0.100 0.000 0.288 101 R C 0.174 176.298 176.300 -0.293 0.000 1.051 101 R CA -0.239 55.789 56.100 -0.119 0.000 1.021 101 R CB 1.836 32.108 30.300 -0.047 0.000 1.032 101 R HN 0.931 nan 8.270 nan 0.000 0.481 102 V N 3.357 123.128 119.914 -0.238 0.000 2.680 102 V HA 0.588 4.648 4.120 -0.100 0.000 0.309 102 V C -1.257 174.732 176.094 -0.176 0.000 1.052 102 V CA -0.971 61.163 62.300 -0.278 0.000 0.908 102 V CB 1.260 33.039 31.823 -0.074 0.000 1.001 102 V HN 0.697 nan 8.190 nan 0.000 0.431 103 F N 3.827 123.833 119.950 0.093 0.000 2.385 103 F HA 0.617 5.085 4.527 -0.099 0.000 0.336 103 F C 0.850 176.677 175.800 0.045 0.000 1.100 103 F CA -0.654 57.382 58.000 0.059 0.000 1.116 103 F CB 1.090 40.114 39.000 0.039 0.000 1.166 103 F HN 0.502 nan 8.300 nan 0.000 0.511 104 K N 0.699 121.246 120.400 0.244 0.000 2.107 104 K HA 0.383 4.643 4.320 -0.100 0.000 0.251 104 K C -0.048 176.617 176.600 0.109 0.000 1.012 104 K CA -0.730 55.639 56.287 0.137 0.000 0.920 104 K CB 0.568 33.127 32.500 0.098 0.000 1.033 104 K HN 0.533 nan 8.250 nan 0.000 0.478 105 S N 0.558 116.300 115.700 0.069 0.000 2.537 105 S HA 0.208 4.618 4.470 -0.100 0.000 0.286 105 S C 1.160 175.773 174.600 0.021 0.000 1.299 105 S CA 0.477 58.701 58.200 0.039 0.000 1.067 105 S CB 0.505 63.722 63.200 0.029 0.000 0.864 105 S HN 0.927 nan 8.310 nan 0.000 0.494 106 G N 2.043 110.841 108.800 -0.003 0.000 2.176 106 G HA2 -0.259 3.641 3.960 -0.100 0.000 0.253 106 G HA3 -0.259 3.641 3.960 -0.100 0.000 0.253 106 G C -0.119 174.757 174.900 -0.040 0.000 0.979 106 G CA 0.189 45.276 45.100 -0.021 0.000 0.641 106 G HN 0.711 nan 8.290 nan 0.000 0.530 107 E N 1.473 121.649 120.200 -0.040 0.000 2.344 107 E HA 0.439 4.729 4.350 -0.100 0.000 0.270 107 E C 0.393 176.879 176.600 -0.190 0.000 1.021 107 E CA 0.070 56.427 56.400 -0.071 0.000 0.887 107 E CB 0.322 30.024 29.700 0.004 0.000 0.997 107 E HN 0.176 nan 8.360 nan 0.000 0.429 108 T N 3.732 118.182 114.554 -0.173 0.000 2.870 108 T HA 0.211 4.501 4.350 -0.100 0.000 0.300 108 T C 0.018 174.505 174.700 -0.355 0.000 0.989 108 T CA -0.096 61.851 62.100 -0.255 0.000 1.139 108 T CB 0.766 69.511 68.868 -0.205 0.000 0.920 108 T HN 0.612 nan 8.240 nan 0.000 0.537 109 T N 0.491 114.772 114.554 -0.455 0.000 2.883 109 T HA 0.679 4.969 4.350 -0.100 0.000 0.296 109 T C -1.563 172.887 174.700 -0.415 0.000 1.117 109 T CA -0.894 60.950 62.100 -0.427 0.000 1.006 109 T CB 1.142 69.631 68.868 -0.633 0.000 1.191 109 T HN 0.415 nan 8.240 nan 0.000 0.508 110 Y N -0.052 120.153 120.300 -0.157 0.000 2.446 110 Y HA 0.731 5.221 4.550 -0.100 0.000 0.345 110 Y C 0.621 176.540 175.900 0.033 0.000 0.984 110 Y CA -0.685 57.304 58.100 -0.185 0.000 1.058 110 Y CB 2.608 40.623 38.460 -0.742 0.000 1.220 110 Y HN 0.879 nan 8.280 nan 0.000 0.455 111 S N 0.843 116.714 115.700 0.286 0.000 2.648 111 S HA 0.602 5.012 4.470 -0.100 0.000 0.305 111 S C -1.373 173.471 174.600 0.406 0.000 1.094 111 S CA -0.546 57.839 58.200 0.308 0.000 0.983 111 S CB 1.067 64.334 63.200 0.111 0.000 1.101 111 S HN 0.801 nan 8.310 nan 0.000 0.514 112 C N 3.847 123.403 119.300 0.427 0.000 2.293 112 C HA 0.544 4.944 4.460 -0.100 0.000 0.323 112 C C 1.567 176.733 174.990 0.293 0.000 1.240 112 C CA -0.645 58.622 59.018 0.415 0.000 1.497 112 C CB -0.583 27.373 27.740 0.359 0.000 2.171 112 C HN 1.095 nan 8.230 nan 0.000 0.465 113 R N 1.878 122.526 120.500 0.247 0.000 2.193 113 R HA -0.080 4.200 4.340 -0.100 0.000 0.229 113 R C 0.980 177.359 176.300 0.132 0.000 1.110 113 R CA 1.418 57.609 56.100 0.152 0.000 0.988 113 R CB 0.133 30.500 30.300 0.112 0.000 0.871 113 R HN 0.760 nan 8.270 nan 0.000 0.458 114 D N -0.559 119.946 120.400 0.176 0.000 2.213 114 D HA -0.039 4.541 4.640 -0.100 0.000 0.205 114 D C 1.536 177.922 176.300 0.144 0.000 0.961 114 D CA 0.965 55.033 54.000 0.114 0.000 0.853 114 D CB 0.222 41.037 40.800 0.025 0.000 0.967 114 D HN 0.268 nan 8.370 nan 0.000 0.496 115 C N 0.476 119.926 119.300 0.250 0.000 3.123 115 C HA 0.514 4.914 4.460 -0.100 0.000 0.399 115 C C 1.196 176.338 174.990 0.253 0.000 1.320 115 C CA -0.764 58.439 59.018 0.309 0.000 1.949 115 C CB -0.308 27.745 27.740 0.522 0.000 2.692 115 C HN 0.188 nan 8.230 nan 0.000 0.623 116 A N 1.697 124.611 122.820 0.158 0.000 2.511 116 A HA 0.351 4.611 4.320 -0.100 0.000 0.242 116 A C 1.277 178.741 177.584 -0.201 0.000 1.069 116 A CA 0.100 51.989 52.037 -0.246 0.000 0.763 116 A CB 0.043 18.862 19.000 -0.302 0.000 1.001 116 A HN 0.337 nan 8.150 nan 0.000 0.498 117 I N 0.848 121.230 120.570 -0.314 0.000 2.264 117 I HA -0.126 3.984 4.170 -0.100 0.000 0.248 117 I C 0.746 176.765 176.117 -0.163 0.000 1.111 117 I CA 2.092 63.273 61.300 -0.199 0.000 1.382 117 I CB -1.314 36.555 38.000 -0.219 0.000 1.060 117 I HN 0.937 nan 8.210 nan 0.000 0.418 118 D N -2.997 117.275 120.400 -0.213 0.000 2.639 118 D HA 0.226 4.807 4.640 -0.100 0.000 0.271 118 D C -2.506 173.685 176.300 -0.181 0.000 1.254 118 D CA -1.278 52.631 54.000 -0.152 0.000 0.810 118 D CB 0.611 41.335 40.800 -0.126 0.000 1.351 118 D HN -0.310 nan 8.370 nan 0.000 0.427 119 P HA -0.047 nan 4.420 nan 0.000 0.225 119 P C 1.115 178.227 177.300 -0.314 0.000 1.148 119 P CA 1.478 64.493 63.100 -0.142 0.000 0.779 119 P CB -0.088 31.619 31.700 0.012 0.000 0.780 120 T N -4.755 109.647 114.554 -0.252 0.000 3.113 120 T HA -0.009 4.281 4.350 -0.100 0.000 0.256 120 T C 0.640 175.166 174.700 -0.291 0.000 1.131 120 T CA 0.000 61.939 62.100 -0.268 0.000 1.074 120 T CB -1.336 67.416 68.868 -0.193 0.000 0.944 120 T HN -0.025 nan 8.240 nan 0.000 0.516 121 C N 2.270 121.359 119.300 -0.352 0.000 2.464 121 C HA 0.752 5.152 4.460 -0.100 0.000 0.370 121 C C 0.345 175.155 174.990 -0.301 0.000 1.267 121 C CA -0.970 57.763 59.018 -0.475 0.000 1.781 121 C CB -0.925 26.277 27.740 -0.898 0.000 2.431 121 C HN 0.432 nan 8.230 nan 0.000 0.556 122 V N 5.096 125.007 119.914 -0.005 0.000 3.007 122 V HA 0.685 4.745 4.120 -0.100 0.000 0.311 122 V C -1.181 175.166 176.094 0.422 0.000 1.120 122 V CA -0.538 61.864 62.300 0.169 0.000 0.980 122 V CB 2.269 34.063 31.823 -0.048 0.000 1.033 122 V HN 0.610 nan 8.190 nan 0.000 0.429 123 L N 3.950 125.418 121.223 0.408 0.000 2.381 123 L HA 0.689 4.969 4.340 -0.100 0.000 0.268 123 L C 0.061 177.187 176.870 0.426 0.000 0.997 123 L CA -0.317 54.771 54.840 0.412 0.000 0.818 123 L CB 1.486 43.743 42.059 0.330 0.000 1.310 123 L HN 1.001 nan 8.230 nan 0.000 0.416 124 C N 1.506 121.101 119.300 0.491 0.000 2.656 124 C HA 0.242 4.642 4.460 -0.100 0.000 0.391 124 C C 1.916 177.133 174.990 0.379 0.000 1.300 124 C CA -0.613 58.704 59.018 0.498 0.000 2.302 124 C CB 0.086 28.125 27.740 0.498 0.000 2.655 124 C HN 0.938 nan 8.230 nan 0.000 0.656 125 M N 0.991 120.800 119.600 0.349 0.000 2.149 125 M HA -0.135 4.285 4.480 -0.100 0.000 0.261 125 M C 1.787 178.219 176.300 0.218 0.000 1.064 125 M CA 1.890 57.394 55.300 0.340 0.000 1.102 125 M CB -0.573 32.211 32.600 0.307 0.000 1.369 125 M HN 0.763 nan 8.290 nan 0.000 0.408 126 D N -0.108 120.403 120.400 0.185 0.000 2.123 126 D HA -0.089 4.491 4.640 -0.100 0.000 0.200 126 D C 2.055 178.405 176.300 0.083 0.000 0.976 126 D CA 1.193 55.260 54.000 0.111 0.000 0.831 126 D CB -0.093 40.769 40.800 0.104 0.000 0.974 126 D HN 0.420 nan 8.370 nan 0.000 0.469 127 C N 0.731 120.119 119.300 0.147 0.000 2.446 127 C HA -0.120 4.280 4.460 -0.100 0.000 0.277 127 C C 2.510 177.524 174.990 0.041 0.000 1.275 127 C CA -0.034 59.056 59.018 0.120 0.000 1.727 127 C CB -1.211 26.648 27.740 0.199 0.000 2.010 127 C HN 0.295 nan 8.230 nan 0.000 0.486 128 F N 1.771 121.677 119.950 -0.073 0.000 2.075 128 F HA -0.213 4.253 4.527 -0.101 0.000 0.297 128 F C 2.419 178.040 175.800 -0.298 0.000 1.113 128 F CA 1.887 59.753 58.000 -0.225 0.000 1.218 128 F CB -0.676 38.069 39.000 -0.425 0.000 0.984 128 F HN 0.216 nan 8.300 nan 0.000 0.472 129 Q N -0.675 118.940 119.800 -0.309 0.000 2.500 129 Q HA -0.141 4.139 4.340 -0.100 0.000 0.213 129 Q C 0.544 176.352 176.000 -0.321 0.000 0.974 129 Q CA 0.952 56.525 55.803 -0.384 0.000 0.918 129 Q CB -0.092 28.562 28.738 -0.140 0.000 0.980 129 Q HN 0.344 nan 8.270 nan 0.000 0.505 130 D N -0.270 119.972 120.400 -0.264 0.000 2.538 130 D HA 0.079 4.659 4.640 -0.100 0.000 0.231 130 D C -0.617 175.542 176.300 -0.235 0.000 1.229 130 D CA 0.051 53.927 54.000 -0.207 0.000 0.828 130 D CB 0.482 41.203 40.800 -0.130 0.000 1.035 130 D HN 0.144 nan 8.370 nan 0.000 0.495 131 S N -1.619 113.872 115.700 -0.349 0.000 2.704 131 S HA 0.314 4.724 4.470 -0.100 0.000 0.296 131 S C 1.407 175.698 174.600 -0.515 0.000 1.138 131 S CA -0.310 57.667 58.200 -0.372 0.000 0.875 131 S CB 1.496 64.503 63.200 -0.321 0.000 1.151 131 S HN -0.121 nan 8.310 nan 0.000 0.500 132 V N -1.062 118.489 119.914 -0.604 0.000 2.720 132 V HA -0.107 3.953 4.120 -0.100 0.000 0.256 132 V C 1.908 177.398 176.094 -1.006 0.000 1.082 132 V CA 1.575 63.466 62.300 -0.681 0.000 1.101 132 V CB -1.622 29.881 31.823 -0.534 0.000 0.693 132 V HN 0.919 nan 8.190 nan 0.000 0.479 133 H N 2.367 121.048 119.070 -0.649 0.000 2.524 133 H HA -0.020 4.473 4.556 -0.105 0.000 0.282 133 H C 2.194 177.228 175.328 -0.490 0.000 1.016 133 H CA 1.591 57.313 56.048 -0.543 0.000 1.270 133 H CB -0.211 29.486 29.762 -0.108 0.000 1.394 133 H HN 0.704 nan 8.280 nan 0.000 0.568 134 K N 0.888 120.799 120.400 -0.816 0.000 2.360 134 K HA -0.086 4.174 4.320 -0.100 0.000 0.201 134 K C 0.726 177.205 176.600 -0.202 0.000 1.046 134 K CA 1.201 56.998 56.287 -0.817 0.000 0.945 134 K CB 0.134 32.089 32.500 -0.909 0.000 0.750 134 K HN 0.070 nan 8.250 nan 0.000 0.464 135 N N 0.432 119.025 118.700 -0.178 0.000 2.214 135 N HA 0.091 4.771 4.740 -0.100 0.000 0.214 135 N C -0.560 175.104 175.510 0.255 0.000 1.132 135 N CA -0.008 53.060 53.050 0.031 0.000 0.856 135 N CB 0.329 38.799 38.487 -0.028 0.000 1.020 135 N HN 0.403 nan 8.380 nan 0.000 0.509 136 H N -0.097 119.112 119.070 0.232 0.000 2.748 136 H HA 0.380 4.876 4.556 -0.101 0.000 0.315 136 H C 0.208 175.715 175.328 0.298 0.000 1.429 136 H CA -0.933 55.267 56.048 0.252 0.000 1.444 136 H CB 1.540 31.479 29.762 0.294 0.000 1.827 136 H HN -0.283 nan 8.280 nan 0.000 0.754 137 R N 2.133 122.832 120.500 0.333 0.000 2.853 137 R HA 0.030 4.310 4.340 -0.100 0.000 0.238 137 R C -0.999 175.452 176.300 0.251 0.000 1.538 137 R CA -0.105 56.101 56.100 0.177 0.000 1.166 137 R CB -0.862 29.499 30.300 0.102 0.000 1.201 137 R HN 0.353 nan 8.270 nan 0.000 0.606 138 Y N -0.569 119.897 120.300 0.275 0.000 2.403 138 Y HA 0.540 5.031 4.550 -0.098 0.000 0.323 138 Y C -0.117 175.888 175.900 0.176 0.000 1.226 138 Y CA -1.239 57.035 58.100 0.290 0.000 1.235 138 Y CB 1.046 39.766 38.460 0.432 0.000 1.248 138 Y HN 0.012 nan 8.280 nan 0.000 0.489 139 K N 3.262 123.843 120.400 0.302 0.000 2.371 139 K HA 0.470 4.730 4.320 -0.100 0.000 0.251 139 K C -1.319 175.328 176.600 0.079 0.000 0.934 139 K CA -0.923 55.424 56.287 0.099 0.000 0.798 139 K CB 1.533 34.038 32.500 0.008 0.000 1.204 139 K HN 0.908 nan 8.250 nan 0.000 0.427 140 M N 3.473 122.993 119.600 -0.134 0.000 2.188 140 M HA 0.249 4.669 4.480 -0.100 0.000 0.357 140 M C -0.784 175.290 176.300 -0.376 0.000 1.204 140 M CA -0.388 54.704 55.300 -0.348 0.000 1.095 140 M CB 0.798 33.153 32.600 -0.408 0.000 1.604 140 M HN 0.476 nan 8.290 nan 0.000 0.464 141 H N 0.243 119.131 119.070 -0.302 0.000 2.524 141 H HA 0.370 4.867 4.556 -0.098 0.000 0.353 141 H C -0.589 174.581 175.328 -0.263 0.000 1.136 141 H CA -0.417 55.495 56.048 -0.228 0.000 1.193 141 H CB 1.629 31.278 29.762 -0.189 0.000 1.558 141 H HN 0.513 nan 8.280 nan 0.000 0.515 142 T N 2.096 116.588 114.554 -0.103 0.000 2.727 142 T HA 0.144 4.434 4.350 -0.100 0.000 0.298 142 T C 0.374 175.017 174.700 -0.096 0.000 0.942 142 T CA -0.430 61.597 62.100 -0.121 0.000 0.997 142 T CB 0.280 69.090 68.868 -0.096 0.000 0.917 142 T HN 0.621 nan 8.240 nan 0.000 0.487 143 S N 2.755 118.366 115.700 -0.149 0.000 2.560 143 S HA 0.046 4.456 4.470 -0.100 0.000 0.284 143 S C 1.591 176.169 174.600 -0.038 0.000 1.327 143 S CA -0.130 58.007 58.200 -0.105 0.000 1.055 143 S CB 0.420 63.538 63.200 -0.135 0.000 0.868 143 S HN 0.827 nan 8.310 nan 0.000 0.506 144 T N 1.347 115.894 114.554 -0.012 0.000 3.169 144 T HA 0.478 4.769 4.350 -0.100 0.000 0.250 144 T C 0.963 175.678 174.700 0.024 0.000 1.111 144 T CA 0.249 62.350 62.100 0.002 0.000 1.010 144 T CB -0.908 67.959 68.868 -0.001 0.000 0.984 144 T HN 1.714 nan 8.240 nan 0.000 0.537 145 G N -0.842 107.988 108.800 0.050 0.000 2.907 145 G HA2 0.421 4.321 3.960 -0.100 0.000 0.686 145 G HA3 0.421 4.321 3.960 -0.100 0.000 0.686 145 G C 0.523 175.479 174.900 0.093 0.000 1.115 145 G CA -0.230 44.919 45.100 0.082 0.000 0.760 145 G HN 1.494 nan 8.290 nan 0.000 0.620 146 G N -0.583 108.292 108.800 0.124 0.000 2.234 146 G HA2 0.261 4.161 3.960 -0.100 0.000 0.235 146 G HA3 0.261 4.161 3.960 -0.100 0.000 0.235 146 G C 1.691 176.687 174.900 0.160 0.000 0.997 146 G CA 1.125 46.296 45.100 0.119 0.000 0.623 146 G HN 2.484 nan 8.290 nan 0.000 0.514 147 G N -0.054 108.856 108.800 0.183 0.000 2.611 147 G HA2 0.730 4.630 3.960 -0.100 0.000 0.273 147 G HA3 0.730 4.630 3.960 -0.100 0.000 0.273 147 G C -0.157 174.806 174.900 0.105 0.000 1.305 147 G CA 0.072 45.253 45.100 0.136 0.000 1.010 147 G HN 1.425 nan 8.290 nan 0.000 0.509 148 F N -2.884 117.039 119.950 -0.045 0.000 2.645 148 F HA 0.527 4.992 4.527 -0.104 0.000 0.310 148 F C -0.342 175.326 175.800 -0.220 0.000 1.102 148 F CA -2.010 55.745 58.000 -0.408 0.000 0.952 148 F CB 0.576 39.441 39.000 -0.224 0.000 1.326 148 F HN 0.574 nan 8.300 nan 0.000 0.456 149 C N 2.507 121.714 119.300 -0.155 0.000 2.648 149 C HA 0.205 4.605 4.460 -0.100 0.000 0.419 149 C C 0.930 176.074 174.990 0.258 0.000 1.352 149 C CA 0.027 59.144 59.018 0.166 0.000 1.816 149 C CB -0.615 27.205 27.740 0.133 0.000 2.598 149 C HN 0.853 nan 8.230 nan 0.000 0.598 150 D N 3.312 123.898 120.400 0.309 0.000 2.325 150 D HA 0.054 4.635 4.640 -0.100 0.000 0.225 150 D C 0.897 177.431 176.300 0.390 0.000 1.096 150 D CA 0.161 54.369 54.000 0.346 0.000 0.844 150 D CB -0.233 40.757 40.800 0.316 0.000 0.925 150 D HN 0.722 nan 8.370 nan 0.000 0.513 151 C N 0.700 120.141 119.300 0.235 0.000 2.538 151 C HA 0.262 4.662 4.460 -0.100 0.000 0.408 151 C C 2.000 177.017 174.990 0.044 0.000 1.421 151 C CA 1.457 60.529 59.018 0.089 0.000 1.642 151 C CB -1.205 26.582 27.740 0.078 0.000 2.553 151 C HN 0.761 nan 8.230 nan 0.000 0.604 152 G N 4.767 113.506 108.800 -0.102 0.000 2.184 152 G HA2 -0.230 3.670 3.960 -0.100 0.000 0.264 152 G HA3 -0.230 3.670 3.960 -0.100 0.000 0.264 152 G C -0.046 174.763 174.900 -0.151 0.000 0.975 152 G CA 0.575 45.504 45.100 -0.284 0.000 0.642 152 G HN 0.995 nan 8.290 nan 0.000 0.536 153 D N 0.502 120.939 120.400 0.062 0.000 2.359 153 D HA 0.439 5.019 4.640 -0.100 0.000 0.250 153 D C 1.391 177.751 176.300 0.101 0.000 1.264 153 D CA 0.602 54.663 54.000 0.103 0.000 0.911 153 D CB 0.633 41.520 40.800 0.145 0.000 1.056 153 D HN 0.025 nan 8.370 nan 0.000 0.499 154 T N 2.511 117.071 114.554 0.011 0.000 3.118 154 T HA -0.068 4.222 4.350 -0.100 0.000 0.260 154 T C 1.298 176.024 174.700 0.043 0.000 1.139 154 T CA 0.652 62.754 62.100 0.003 0.000 1.085 154 T CB 0.142 69.015 68.868 0.008 0.000 0.934 154 T HN 0.367 nan 8.240 nan 0.000 0.518 155 E N -0.383 119.830 120.200 0.022 0.000 2.474 155 E HA 0.339 4.629 4.350 -0.100 0.000 0.194 155 E C 1.664 178.217 176.600 -0.079 0.000 1.041 155 E CA 0.254 56.648 56.400 -0.011 0.000 0.874 155 E CB 0.118 29.814 29.700 -0.008 0.000 0.914 155 E HN 0.431 nan 8.360 nan 0.000 0.498 156 A N -0.442 122.296 122.820 -0.136 0.000 2.343 156 A HA 0.207 4.468 4.320 -0.100 0.000 0.223 156 A C -0.495 176.641 177.584 -0.747 0.000 1.214 156 A CA -0.301 51.462 52.037 -0.456 0.000 0.900 156 A CB 0.152 18.811 19.000 -0.567 0.000 0.942 156 A HN 0.209 nan 8.150 nan 0.000 0.507 157 W N -0.819 120.460 121.300 -0.035 0.000 2.839 157 W HA 0.569 5.166 4.660 -0.104 0.000 0.334 157 W C 0.528 177.056 176.519 0.015 0.000 1.064 157 W CA -0.759 56.578 57.345 -0.014 0.000 1.236 157 W CB 1.712 31.167 29.460 -0.009 0.000 1.405 157 W HN -0.139 nan 8.180 nan 0.000 0.478 158 K N 0.489 121.023 120.400 0.223 0.000 2.217 158 K HA 0.095 4.355 4.320 -0.100 0.000 0.202 158 K C 0.510 177.220 176.600 0.184 0.000 1.051 158 K CA 0.959 57.339 56.287 0.154 0.000 0.952 158 K CB 0.131 32.698 32.500 0.111 0.000 0.736 158 K HN 0.259 nan 8.250 nan 0.000 0.453 159 T N -1.422 113.292 114.554 0.267 0.000 2.923 159 T HA 0.452 4.742 4.350 -0.100 0.000 0.311 159 T C -0.726 174.163 174.700 0.314 0.000 1.183 159 T CA -0.341 61.905 62.100 0.244 0.000 1.020 159 T CB 1.827 70.819 68.868 0.207 0.000 1.165 159 T HN 0.292 nan 8.240 nan 0.000 0.482 160 G N 4.579 113.487 108.800 0.180 0.000 2.350 160 G HA2 -0.162 3.738 3.960 -0.100 0.000 0.298 160 G HA3 -0.162 3.738 3.960 -0.100 0.000 0.298 160 G C -1.188 173.724 174.900 0.021 0.000 1.037 160 G CA 0.047 45.188 45.100 0.068 0.000 1.074 160 G HN 0.569 nan 8.290 nan 0.000 0.511 161 P HA 0.040 nan 4.420 nan 0.000 0.223 161 P C 0.349 177.297 177.300 -0.586 0.000 1.151 161 P CA 0.864 63.740 63.100 -0.374 0.000 0.787 161 P CB 0.156 31.626 31.700 -0.384 0.000 0.788 162 F N 0.371 120.284 119.950 -0.062 0.000 2.508 162 F HA 0.314 4.862 4.527 0.036 0.000 0.325 162 F C 1.562 177.316 175.800 -0.076 0.000 1.090 162 F CA -1.301 56.679 58.000 -0.033 0.000 0.945 162 F CB 0.422 39.431 39.000 0.016 0.000 1.156 162 F HN -0.028 nan 8.300 nan 0.000 0.463 163 C N 0.831 120.208 119.300 0.130 0.000 2.705 163 C HA 0.315 4.715 4.460 -0.100 0.000 0.348 163 C C 1.708 176.704 174.990 0.010 0.000 1.386 163 C CA -0.607 58.421 59.018 0.018 0.000 2.361 163 C CB 0.145 27.894 27.740 0.015 0.000 2.486 163 C HN 0.810 nan 8.230 nan 0.000 0.728 164 V N 1.879 121.752 119.914 -0.068 0.000 2.427 164 V HA -0.162 3.898 4.120 -0.100 0.000 0.248 164 V C 2.687 178.720 176.094 -0.102 0.000 1.051 164 V CA 2.605 64.857 62.300 -0.080 0.000 1.048 164 V CB -1.403 30.362 31.823 -0.098 0.000 0.666 164 V HN 0.974 nan 8.190 nan 0.000 0.456 165 N N 0.416 119.021 118.700 -0.158 0.000 2.120 165 N HA -0.189 4.491 4.740 -0.100 0.000 0.188 165 N C 1.625 176.936 175.510 -0.330 0.000 1.024 165 N CA 1.921 54.805 53.050 -0.278 0.000 0.852 165 N CB -0.245 38.006 38.487 -0.394 0.000 1.003 165 N HN 0.711 nan 8.380 nan 0.000 0.424 166 H N -1.390 117.698 119.070 0.029 0.000 2.551 166 H HA 0.437 4.919 4.556 -0.124 0.000 0.271 166 H C -0.059 175.281 175.328 0.019 0.000 0.984 166 H CA 0.070 56.155 56.048 0.061 0.000 1.164 166 H CB 0.645 30.487 29.762 0.133 0.000 1.437 166 H HN 0.171 nan 8.280 nan 0.000 0.550 167 E N 0.000 120.219 120.200 0.032 0.000 2.725 167 E HA 0.000 4.290 4.350 -0.100 0.000 0.291 167 E CA 0.000 56.306 56.400 -0.157 0.000 0.976 167 E CB 0.000 29.406 29.700 -0.489 0.000 0.812 167 E HN 0.000 nan 8.360 nan 0.000 0.440