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_B DATA FIRST_RESID 98 DATA SEQUENCE LCGRVFKSGE TTYSCRDCAI DPTCVLCMDC FQDSVHKNHR YKMHTSTGGG DATA SEQUENCE FCDCGDTEAW KTGPFCVNHE 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 98 L HA 0.000 nan 4.340 nan 0.000 0.000 98 L C 0.000 176.691 176.870 -0.299 0.000 0.000 98 L CA 0.000 54.767 54.840 -0.122 0.000 0.000 98 L CB 0.000 42.025 42.059 -0.056 0.000 0.000 99 C N 0.693 119.721 119.300 -0.454 0.000 2.496 99 C HA 0.308 4.785 4.460 0.027 0.000 0.281 99 C C 2.199 177.115 174.990 -0.124 0.000 1.250 99 C CA 1.520 60.307 59.018 -0.386 0.000 1.717 99 C CB -0.983 26.633 27.740 -0.206 0.000 2.082 99 C HN 1.071 nan 8.230 nan 0.000 0.472 100 G N 0.827 109.575 108.800 -0.086 0.000 2.196 100 G HA2 -0.348 3.628 3.960 0.027 0.000 0.268 100 G HA3 -0.348 3.628 3.960 0.027 0.000 0.268 100 G C 0.306 175.147 174.900 -0.099 0.000 0.975 100 G CA 0.859 45.893 45.100 -0.111 0.000 0.648 100 G HN 1.132 nan 8.290 nan 0.000 0.538 101 R N -0.282 120.182 120.500 -0.061 0.000 2.522 101 R HA 0.472 4.828 4.340 0.027 0.000 0.284 101 R C 0.424 176.571 176.300 -0.255 0.000 1.032 101 R CA 0.064 56.114 56.100 -0.083 0.000 1.049 101 R CB 1.100 31.405 30.300 0.010 0.000 0.956 101 R HN 0.958 nan 8.270 nan 0.000 0.422 102 V N 3.952 123.737 119.914 -0.214 0.000 2.472 102 V HA 0.516 4.653 4.120 0.027 0.000 0.290 102 V C -0.774 175.193 176.094 -0.212 0.000 1.037 102 V CA -1.046 61.077 62.300 -0.295 0.000 0.908 102 V CB 0.717 32.483 31.823 -0.094 0.000 0.985 102 V HN 0.657 nan 8.190 nan 0.000 0.454 103 F N 3.894 123.898 119.950 0.090 0.000 2.429 103 F HA 0.695 5.233 4.527 0.017 0.000 0.348 103 F C 0.942 176.768 175.800 0.043 0.000 1.109 103 F CA 0.222 58.257 58.000 0.058 0.000 1.232 103 F CB 0.313 39.337 39.000 0.040 0.000 1.157 103 F HN 0.882 nan 8.300 nan 0.000 0.564 104 K N 0.609 121.148 120.400 0.233 0.000 2.132 104 K HA 0.640 4.976 4.320 0.027 0.000 0.241 104 K C 0.001 176.665 176.600 0.107 0.000 1.000 104 K CA -0.858 55.508 56.287 0.131 0.000 0.911 104 K CB 0.280 32.837 32.500 0.096 0.000 1.093 104 K HN 0.668 nan 8.250 nan 0.000 0.460 105 S N 0.223 115.964 115.700 0.069 0.000 2.525 105 S HA 0.423 4.909 4.470 0.027 0.000 0.285 105 S C 1.393 176.011 174.600 0.030 0.000 1.283 105 S CA 0.742 58.969 58.200 0.044 0.000 1.072 105 S CB 0.184 63.403 63.200 0.032 0.000 0.867 105 S HN 1.917 nan 8.310 nan 0.000 0.492 106 G N 2.120 110.927 108.800 0.011 0.000 2.176 106 G HA2 -0.244 3.732 3.960 0.027 0.000 0.253 106 G HA3 -0.244 3.732 3.960 0.027 0.000 0.253 106 G C -0.114 174.774 174.900 -0.019 0.000 0.979 106 G CA 0.184 45.280 45.100 -0.006 0.000 0.641 106 G HN 0.711 nan 8.290 nan 0.000 0.530 107 E N 1.092 121.285 120.200 -0.012 0.000 2.354 107 E HA 0.475 4.842 4.350 0.027 0.000 0.269 107 E C 0.154 176.681 176.600 -0.122 0.000 1.036 107 E CA -0.023 56.363 56.400 -0.023 0.000 0.876 107 E CB 0.412 30.145 29.700 0.056 0.000 1.009 107 E HN 0.153 nan 8.360 nan 0.000 0.416 108 T N 3.466 117.947 114.554 -0.122 0.000 2.832 108 T HA 0.270 4.636 4.350 0.027 0.000 0.296 108 T C 0.039 174.556 174.700 -0.304 0.000 0.968 108 T CA -0.428 61.538 62.100 -0.223 0.000 1.107 108 T CB 1.020 69.777 68.868 -0.186 0.000 0.916 108 T HN 0.608 nan 8.240 nan 0.000 0.517 109 T N 0.287 114.570 114.554 -0.451 0.000 2.888 109 T HA 0.745 5.111 4.350 0.027 0.000 0.288 109 T C -1.524 172.880 174.700 -0.492 0.000 1.063 109 T CA -0.853 60.992 62.100 -0.426 0.000 1.010 109 T CB 1.207 69.670 68.868 -0.674 0.000 1.214 109 T HN 0.465 nan 8.240 nan 0.000 0.533 110 Y N -0.688 119.498 120.300 -0.190 0.000 2.492 110 Y HA 0.700 5.267 4.550 0.028 0.000 0.346 110 Y C 0.358 176.296 175.900 0.064 0.000 0.997 110 Y CA -0.773 57.197 58.100 -0.216 0.000 1.025 110 Y CB 2.752 40.722 38.460 -0.817 0.000 1.263 110 Y HN 0.898 nan 8.280 nan 0.000 0.454 111 S N 0.626 116.527 115.700 0.335 0.000 2.704 111 S HA 0.681 5.167 4.470 0.027 0.000 0.305 111 S C -1.441 173.400 174.600 0.403 0.000 1.107 111 S CA -0.491 57.938 58.200 0.383 0.000 0.993 111 S CB 1.202 64.591 63.200 0.315 0.000 1.110 111 S HN 0.773 nan 8.310 nan 0.000 0.534 112 C N 2.886 122.435 119.300 0.414 0.000 2.340 112 C HA 0.566 5.042 4.460 0.027 0.000 0.323 112 C C 1.482 176.652 174.990 0.300 0.000 1.260 112 C CA -0.638 58.609 59.018 0.381 0.000 1.464 112 C CB -0.071 27.857 27.740 0.313 0.000 2.156 112 C HN 1.096 nan 8.230 nan 0.000 0.476 113 R N 1.801 122.447 120.500 0.243 0.000 2.148 113 R HA -0.060 4.296 4.340 0.027 0.000 0.227 113 R C 0.993 177.382 176.300 0.149 0.000 1.103 113 R CA 1.353 57.549 56.100 0.159 0.000 0.983 113 R CB 0.129 30.493 30.300 0.107 0.000 0.874 113 R HN 0.753 nan 8.270 nan 0.000 0.451 114 D N -0.200 120.315 120.400 0.190 0.000 2.149 114 D HA -0.073 4.584 4.640 0.027 0.000 0.201 114 D C 1.544 177.952 176.300 0.180 0.000 0.972 114 D CA 1.041 55.129 54.000 0.145 0.000 0.835 114 D CB 0.123 40.975 40.800 0.086 0.000 0.966 114 D HN 0.259 nan 8.370 nan 0.000 0.476 115 C N 0.424 119.896 119.300 0.287 0.000 3.097 115 C HA 0.520 4.996 4.460 0.027 0.000 0.335 115 C C 1.160 176.346 174.990 0.328 0.000 1.283 115 C CA -0.843 58.383 59.018 0.346 0.000 1.778 115 C CB -0.339 27.715 27.740 0.522 0.000 2.365 115 C HN 0.192 nan 8.230 nan 0.000 0.627 116 A N 1.673 124.644 122.820 0.252 0.000 2.488 116 A HA 0.382 4.719 4.320 0.027 0.000 0.249 116 A C 1.219 178.758 177.584 -0.075 0.000 1.083 116 A CA 0.172 52.197 52.037 -0.020 0.000 0.768 116 A CB 0.061 19.036 19.000 -0.042 0.000 1.017 116 A HN 0.354 nan 8.150 nan 0.000 0.496 117 I N 1.068 121.521 120.570 -0.195 0.000 2.315 117 I HA -0.073 4.114 4.170 0.027 0.000 0.248 117 I C 0.743 176.790 176.117 -0.118 0.000 1.117 117 I CA 1.657 62.879 61.300 -0.131 0.000 1.404 117 I CB -1.296 36.610 38.000 -0.157 0.000 1.071 117 I HN 0.903 nan 8.210 nan 0.000 0.419 118 D N -1.632 118.669 120.400 -0.166 0.000 2.579 118 D HA 0.287 4.943 4.640 0.027 0.000 0.257 118 D C -2.443 173.778 176.300 -0.131 0.000 1.176 118 D CA -1.575 52.351 54.000 -0.124 0.000 0.914 118 D CB 0.832 41.562 40.800 -0.117 0.000 1.431 118 D HN -0.293 nan 8.370 nan 0.000 0.454 119 P HA -0.013 nan 4.420 nan 0.000 0.230 119 P C 1.023 178.228 177.300 -0.158 0.000 1.158 119 P CA 1.187 64.238 63.100 -0.081 0.000 0.769 119 P CB -0.106 31.566 31.700 -0.046 0.000 0.807 120 T N -4.793 109.652 114.554 -0.182 0.000 3.100 120 T HA 0.030 4.397 4.350 0.027 0.000 0.253 120 T C 0.673 175.226 174.700 -0.245 0.000 1.118 120 T CA -0.140 61.830 62.100 -0.217 0.000 1.058 120 T CB -1.316 67.439 68.868 -0.190 0.000 0.953 120 T HN -0.043 nan 8.240 nan 0.000 0.515 121 C N 2.125 121.249 119.300 -0.293 0.000 2.627 121 C HA 0.719 5.196 4.460 0.027 0.000 0.404 121 C C 0.417 175.290 174.990 -0.195 0.000 1.340 121 C CA -0.816 57.935 59.018 -0.446 0.000 1.758 121 C CB -0.814 26.400 27.740 -0.878 0.000 2.501 121 C HN 0.455 nan 8.230 nan 0.000 0.588 122 V N 5.368 125.308 119.914 0.044 0.000 3.087 122 V HA 0.647 4.784 4.120 0.027 0.000 0.306 122 V C -1.406 174.984 176.094 0.494 0.000 1.187 122 V CA -0.558 61.901 62.300 0.266 0.000 0.999 122 V CB 2.212 34.071 31.823 0.059 0.000 1.049 122 V HN 0.599 nan 8.190 nan 0.000 0.431 123 L N 3.556 125.048 121.223 0.448 0.000 2.370 123 L HA 0.630 4.987 4.340 0.027 0.000 0.266 123 L C 0.247 177.362 176.870 0.407 0.000 1.002 123 L CA -0.418 54.684 54.840 0.437 0.000 0.818 123 L CB 1.240 43.499 42.059 0.334 0.000 1.325 123 L HN 1.025 nan 8.230 nan 0.000 0.418 124 C N 0.998 120.606 119.300 0.512 0.000 2.727 124 C HA 0.169 4.645 4.460 0.027 0.000 0.401 124 C C 2.009 177.209 174.990 0.350 0.000 1.294 124 C CA -0.507 58.800 59.018 0.481 0.000 2.134 124 C CB -0.051 27.995 27.740 0.511 0.000 2.724 124 C HN 1.010 nan 8.230 nan 0.000 0.677 125 M N 0.882 120.664 119.600 0.302 0.000 2.229 125 M HA -0.074 4.422 4.480 0.027 0.000 0.264 125 M C 1.550 177.981 176.300 0.218 0.000 1.063 125 M CA 1.928 57.411 55.300 0.305 0.000 1.114 125 M CB -0.456 32.308 32.600 0.273 0.000 1.387 125 M HN 0.855 nan 8.290 nan 0.000 0.420 126 D N 0.020 120.529 120.400 0.182 0.000 2.097 126 D HA -0.154 4.502 4.640 0.027 0.000 0.195 126 D C 2.016 178.370 176.300 0.090 0.000 0.989 126 D CA 1.481 55.550 54.000 0.115 0.000 0.827 126 D CB -0.606 40.261 40.800 0.112 0.000 0.966 126 D HN 0.443 nan 8.370 nan 0.000 0.456 127 C N 0.270 119.664 119.300 0.157 0.000 2.432 127 C HA -0.122 4.355 4.460 0.027 0.000 0.277 127 C C 2.523 177.551 174.990 0.063 0.000 1.249 127 C CA 0.095 59.195 59.018 0.137 0.000 1.725 127 C CB -1.203 26.678 27.740 0.235 0.000 2.028 127 C HN 0.326 nan 8.230 nan 0.000 0.477 128 F N 1.687 121.604 119.950 -0.056 0.000 2.102 128 F HA -0.204 4.340 4.527 0.029 0.000 0.298 128 F C 2.493 178.118 175.800 -0.292 0.000 1.105 128 F CA 1.814 59.691 58.000 -0.204 0.000 1.239 128 F CB -0.658 38.136 39.000 -0.343 0.000 0.991 128 F HN 0.281 nan 8.300 nan 0.000 0.474 129 Q N -0.690 118.923 119.800 -0.311 0.000 2.364 129 Q HA -0.143 4.213 4.340 0.027 0.000 0.207 129 Q C 0.456 176.253 176.000 -0.339 0.000 0.970 129 Q CA 1.096 56.662 55.803 -0.395 0.000 0.888 129 Q CB -0.086 28.572 28.738 -0.132 0.000 0.951 129 Q HN 0.410 nan 8.270 nan 0.000 0.469 130 D N 0.040 120.285 120.400 -0.258 0.000 2.501 130 D HA 0.065 4.722 4.640 0.027 0.000 0.226 130 D C -0.242 175.921 176.300 -0.229 0.000 1.198 130 D CA 0.118 53.994 54.000 -0.206 0.000 0.830 130 D CB 0.516 41.237 40.800 -0.131 0.000 1.014 130 D HN 0.102 nan 8.370 nan 0.000 0.496 131 S N -1.130 114.362 115.700 -0.346 0.000 2.689 131 S HA 0.328 4.815 4.470 0.027 0.000 0.306 131 S C 1.384 175.687 174.600 -0.496 0.000 1.104 131 S CA -0.604 57.381 58.200 -0.359 0.000 0.973 131 S CB 1.871 64.898 63.200 -0.289 0.000 1.121 131 S HN -0.096 nan 8.310 nan 0.000 0.523 132 V N -1.201 118.369 119.914 -0.574 0.000 3.141 132 V HA -0.030 4.106 4.120 0.027 0.000 0.265 132 V C 1.706 177.172 176.094 -1.046 0.000 1.126 132 V CA 1.199 63.109 62.300 -0.651 0.000 1.141 132 V CB -1.586 29.951 31.823 -0.476 0.000 0.743 132 V HN 0.919 nan 8.190 nan 0.000 0.492 133 H N 2.334 120.978 119.070 -0.709 0.000 2.547 133 H HA 0.031 4.604 4.556 0.029 0.000 0.272 133 H C 2.114 177.170 175.328 -0.453 0.000 0.989 133 H CA 1.477 57.144 56.048 -0.634 0.000 1.214 133 H CB -0.016 29.635 29.762 -0.185 0.000 1.389 133 H HN 0.697 nan 8.280 nan 0.000 0.577 134 K N 0.763 120.707 120.400 -0.760 0.000 2.439 134 K HA -0.036 4.301 4.320 0.027 0.000 0.197 134 K C 0.682 177.190 176.600 -0.154 0.000 1.041 134 K CA 0.919 56.735 56.287 -0.784 0.000 0.970 134 K CB 0.223 32.050 32.500 -1.122 0.000 0.773 134 K HN 0.051 nan 8.250 nan 0.000 0.479 135 N N 0.450 119.053 118.700 -0.162 0.000 2.187 135 N HA 0.087 4.843 4.740 0.027 0.000 0.212 135 N C -0.447 175.213 175.510 0.250 0.000 1.152 135 N CA -0.037 53.036 53.050 0.037 0.000 0.872 135 N CB 0.320 38.793 38.487 -0.022 0.000 1.025 135 N HN 0.408 nan 8.380 nan 0.000 0.514 136 H N 0.027 119.212 119.070 0.191 0.000 2.760 136 H HA 0.391 4.963 4.556 0.027 0.000 0.301 136 H C 0.190 175.644 175.328 0.209 0.000 1.498 136 H CA -0.903 55.260 56.048 0.192 0.000 1.525 136 H CB 1.388 31.289 29.762 0.232 0.000 1.771 136 H HN -0.310 nan 8.280 nan 0.000 0.827 137 R N 2.008 122.678 120.500 0.283 0.000 2.612 137 R HA 0.073 4.429 4.340 0.027 0.000 0.273 137 R C -0.896 175.500 176.300 0.161 0.000 1.376 137 R CA -0.188 55.973 56.100 0.101 0.000 1.171 137 R CB -0.606 29.733 30.300 0.065 0.000 1.151 137 R HN 0.391 nan 8.270 nan 0.000 0.560 138 Y N 0.116 120.562 120.300 0.242 0.000 2.518 138 Y HA 0.552 5.118 4.550 0.027 0.000 0.332 138 Y C -0.205 175.786 175.900 0.151 0.000 1.276 138 Y CA -1.263 56.996 58.100 0.265 0.000 1.418 138 Y CB 0.840 39.557 38.460 0.428 0.000 1.527 138 Y HN 0.134 nan 8.280 nan 0.000 0.549 139 K N 0.814 121.435 120.400 0.368 0.000 2.557 139 K HA 0.383 4.719 4.320 0.027 0.000 0.257 139 K C -1.543 175.005 176.600 -0.086 0.000 0.933 139 K CA -0.802 55.536 56.287 0.085 0.000 0.820 139 K CB 1.908 34.346 32.500 -0.105 0.000 1.330 139 K HN 0.715 nan 8.250 nan 0.000 0.432 140 M N 3.187 122.633 119.600 -0.258 0.000 2.238 140 M HA 0.153 4.649 4.480 0.027 0.000 0.347 140 M C -0.325 175.633 176.300 -0.570 0.000 1.173 140 M CA 0.367 55.309 55.300 -0.596 0.000 1.147 140 M CB 0.323 32.645 32.600 -0.464 0.000 1.547 140 M HN 0.556 nan 8.290 nan 0.000 0.455 141 H N 0.736 119.569 119.070 -0.395 0.000 2.747 141 H HA 0.398 4.972 4.556 0.030 0.000 0.371 141 H C -0.856 174.301 175.328 -0.285 0.000 1.161 141 H CA -0.508 55.378 56.048 -0.270 0.000 1.167 141 H CB 2.006 31.628 29.762 -0.234 0.000 1.732 141 H HN 0.489 nan 8.280 nan 0.000 0.544 142 T N 1.222 115.737 114.554 -0.066 0.000 2.829 142 T HA 0.183 4.550 4.350 0.027 0.000 0.282 142 T C 0.431 175.075 174.700 -0.092 0.000 0.990 142 T CA -0.460 61.579 62.100 -0.101 0.000 1.028 142 T CB 1.484 70.307 68.868 -0.075 0.000 0.951 142 T HN 0.415 nan 8.240 nan 0.000 0.460 143 S N 1.110 116.737 115.700 -0.122 0.000 2.554 143 S HA 0.325 4.812 4.470 0.027 0.000 0.278 143 S C 1.414 176.004 174.600 -0.016 0.000 1.242 143 S CA -0.637 57.518 58.200 -0.075 0.000 1.051 143 S CB 0.575 63.729 63.200 -0.077 0.000 0.986 143 S HN 0.840 nan 8.310 nan 0.000 0.502 144 T N 0.827 115.385 114.554 0.005 0.000 3.107 144 T HA 0.492 4.859 4.350 0.027 0.000 0.249 144 T C 0.885 175.609 174.700 0.040 0.000 1.096 144 T CA 0.228 62.337 62.100 0.016 0.000 1.012 144 T CB -0.484 68.389 68.868 0.009 0.000 0.977 144 T HN 1.442 nan 8.240 nan 0.000 0.527 145 G N -0.924 107.920 108.800 0.073 0.000 2.885 145 G HA2 0.448 4.425 3.960 0.027 0.000 0.685 145 G HA3 0.448 4.425 3.960 0.027 0.000 0.685 145 G C 0.424 175.388 174.900 0.107 0.000 1.216 145 G CA -0.277 44.884 45.100 0.102 0.000 0.790 145 G HN 1.375 nan 8.290 nan 0.000 0.631 146 G N -0.690 108.190 108.800 0.133 0.000 2.253 146 G HA2 0.322 4.299 3.960 0.027 0.000 0.209 146 G HA3 0.322 4.299 3.960 0.027 0.000 0.209 146 G C 1.529 176.501 174.900 0.120 0.000 0.997 146 G CA 1.097 46.259 45.100 0.103 0.000 0.640 146 G HN 2.395 nan 8.290 nan 0.000 0.496 147 G N -0.046 108.861 108.800 0.177 0.000 2.553 147 G HA2 0.752 4.728 3.960 0.027 0.000 0.278 147 G HA3 0.752 4.728 3.960 0.027 0.000 0.278 147 G C -0.156 174.697 174.900 -0.077 0.000 1.349 147 G CA -0.009 45.157 45.100 0.110 0.000 1.037 147 G HN 1.384 nan 8.290 nan 0.000 0.508 148 F N -2.939 116.881 119.950 -0.216 0.000 2.645 148 F HA 0.545 5.075 4.527 0.006 0.000 0.310 148 F C -0.302 175.330 175.800 -0.280 0.000 1.102 148 F CA -1.955 55.712 58.000 -0.555 0.000 0.952 148 F CB 0.617 39.445 39.000 -0.287 0.000 1.326 148 F HN 0.575 nan 8.300 nan 0.000 0.456 149 C N 2.433 121.688 119.300 -0.074 0.000 2.648 149 C HA 0.174 4.650 4.460 0.027 0.000 0.419 149 C C 0.906 176.104 174.990 0.346 0.000 1.352 149 C CA 0.090 59.275 59.018 0.278 0.000 1.816 149 C CB -0.603 27.289 27.740 0.253 0.000 2.598 149 C HN 0.852 nan 8.230 nan 0.000 0.598 150 D N 3.234 123.855 120.400 0.370 0.000 2.342 150 D HA 0.072 4.728 4.640 0.027 0.000 0.221 150 D C 0.791 177.390 176.300 0.500 0.000 1.101 150 D CA 0.121 54.354 54.000 0.388 0.000 0.837 150 D CB -0.210 40.745 40.800 0.259 0.000 0.938 150 D HN 0.700 nan 8.370 nan 0.000 0.508 151 C N 0.577 120.098 119.300 0.368 0.000 2.538 151 C HA 0.293 4.770 4.460 0.027 0.000 0.408 151 C C 1.994 177.104 174.990 0.202 0.000 1.421 151 C CA 1.526 60.694 59.018 0.251 0.000 1.642 151 C CB -1.176 26.709 27.740 0.242 0.000 2.553 151 C HN 0.765 nan 8.230 nan 0.000 0.604 152 G N 4.622 113.486 108.800 0.107 0.000 2.205 152 G HA2 -0.218 3.759 3.960 0.027 0.000 0.261 152 G HA3 -0.218 3.759 3.960 0.027 0.000 0.261 152 G C -0.035 174.886 174.900 0.035 0.000 0.980 152 G CA 0.486 45.630 45.100 0.074 0.000 0.632 152 G HN 0.929 nan 8.290 nan 0.000 0.533 153 D N 0.826 121.307 120.400 0.135 0.000 2.402 153 D HA 0.492 5.148 4.640 0.027 0.000 0.235 153 D C 1.491 177.844 176.300 0.089 0.000 1.226 153 D CA 0.506 54.577 54.000 0.118 0.000 0.918 153 D CB 0.536 41.410 40.800 0.124 0.000 1.043 153 D HN 0.017 nan 8.370 nan 0.000 0.506 154 T N 2.542 117.111 114.554 0.026 0.000 3.007 154 T HA -0.126 4.241 4.350 0.027 0.000 0.270 154 T C 1.294 176.011 174.700 0.027 0.000 1.107 154 T CA 0.956 63.064 62.100 0.014 0.000 1.118 154 T CB 0.186 69.077 68.868 0.038 0.000 0.889 154 T HN 0.285 nan 8.240 nan 0.000 0.506 155 E N 0.087 120.285 120.200 -0.003 0.000 2.442 155 E HA 0.316 4.682 4.350 0.027 0.000 0.195 155 E C 1.865 178.386 176.600 -0.131 0.000 1.030 155 E CA 0.315 56.691 56.400 -0.041 0.000 0.869 155 E CB -0.013 29.666 29.700 -0.034 0.000 0.857 155 E HN 0.422 nan 8.360 nan 0.000 0.505 156 A N -0.712 121.963 122.820 -0.241 0.000 2.147 156 A HA 0.147 4.483 4.320 0.027 0.000 0.211 156 A C -0.183 176.870 177.584 -0.885 0.000 1.160 156 A CA 0.008 51.664 52.037 -0.634 0.000 0.781 156 A CB -0.002 18.488 19.000 -0.849 0.000 0.842 156 A HN 0.187 nan 8.150 nan 0.000 0.475 157 W N -1.299 119.985 121.300 -0.026 0.000 2.883 157 W HA 0.590 5.265 4.660 0.025 0.000 0.335 157 W C 0.646 177.176 176.519 0.019 0.000 1.083 157 W CA -0.871 56.471 57.345 -0.006 0.000 1.233 157 W CB 1.703 31.164 29.460 0.002 0.000 1.412 157 W HN -0.169 nan 8.180 nan 0.000 0.490 158 K N 0.311 120.869 120.400 0.265 0.000 2.062 158 K HA 0.042 4.378 4.320 0.027 0.000 0.205 158 K C 0.792 177.506 176.600 0.189 0.000 1.051 158 K CA 1.059 57.450 56.287 0.173 0.000 0.941 158 K CB 0.085 32.670 32.500 0.141 0.000 0.719 158 K HN 0.329 nan 8.250 nan 0.000 0.440 159 T N -2.631 112.083 114.554 0.266 0.000 2.816 159 T HA 0.456 4.822 4.350 0.027 0.000 0.299 159 T C -0.969 173.894 174.700 0.273 0.000 1.230 159 T CA -0.196 62.034 62.100 0.218 0.000 1.007 159 T CB 1.626 70.588 68.868 0.158 0.000 1.289 159 T HN 0.367 nan 8.240 nan 0.000 0.508 160 G N 3.592 112.465 108.800 0.121 0.000 2.371 160 G HA2 -0.163 3.813 3.960 0.027 0.000 0.299 160 G HA3 -0.163 3.813 3.960 0.027 0.000 0.299 160 G C -1.199 173.677 174.900 -0.040 0.000 1.014 160 G CA 0.221 45.317 45.100 -0.006 0.000 1.097 160 G HN 0.587 nan 8.290 nan 0.000 0.512 161 P HA -0.023 nan 4.420 nan 0.000 0.220 161 P C 0.406 177.380 177.300 -0.545 0.000 1.148 161 P CA 0.971 63.848 63.100 -0.372 0.000 0.803 161 P CB 0.134 31.552 31.700 -0.470 0.000 0.782 162 F N 0.408 120.360 119.950 0.003 0.000 2.480 162 F HA 0.309 4.852 4.527 0.027 0.000 0.329 162 F C 1.457 177.233 175.800 -0.039 0.000 1.091 162 F CA -1.326 56.686 58.000 0.021 0.000 0.972 162 F CB 0.298 39.327 39.000 0.049 0.000 1.150 162 F HN -0.009 nan 8.300 nan 0.000 0.467 163 C N 1.317 120.722 119.300 0.176 0.000 2.563 163 C HA 0.387 4.863 4.460 0.027 0.000 0.358 163 C C 1.884 176.887 174.990 0.022 0.000 1.336 163 C CA -0.545 58.495 59.018 0.037 0.000 2.454 163 C CB 0.856 28.605 27.740 0.016 0.000 2.448 163 C HN 0.933 nan 8.230 nan 0.000 0.670 164 V N 2.206 122.085 119.914 -0.059 0.000 2.469 164 V HA -0.169 3.967 4.120 0.027 0.000 0.251 164 V C 2.113 178.145 176.094 -0.104 0.000 1.064 164 V CA 2.539 64.794 62.300 -0.074 0.000 1.066 164 V CB -0.880 30.889 31.823 -0.090 0.000 0.667 164 V HN 0.904 nan 8.190 nan 0.000 0.461 165 N N -0.305 118.290 118.700 -0.176 0.000 2.354 165 N HA -0.065 4.692 4.740 0.027 0.000 0.179 165 N C 1.372 176.666 175.510 -0.360 0.000 1.021 165 N CA 1.587 54.455 53.050 -0.303 0.000 0.887 165 N CB -0.319 37.904 38.487 -0.439 0.000 0.974 165 N HN 0.754 nan 8.380 nan 0.000 0.437 166 H N -0.606 118.485 119.070 0.034 0.000 2.652 166 H HA 0.239 4.812 4.556 0.028 0.000 0.274 166 H C 0.051 175.342 175.328 -0.062 0.000 1.021 166 H CA -0.096 55.980 56.048 0.047 0.000 1.187 166 H CB 0.891 30.743 29.762 0.150 0.000 1.505 166 H HN 0.090 nan 8.280 nan 0.000 0.530 167 E N 0.000 120.181 120.200 -0.031 0.000 2.725 167 E HA 0.000 4.366 4.350 0.027 0.000 0.291 167 E CA 0.000 56.278 56.400 -0.203 0.000 0.976 167 E CB 0.000 29.540 29.700 -0.267 0.000 0.812 167 E HN 0.000 nan 8.360 nan 0.000 0.440