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 1qoh_1_P DATA FIRST_RESID 101 DATA SEQUENCE AXDcAKGKIE FSKYNEDNTF TVKVSGREYW TNRWNLQPLL QSAQLTGMTV DATA SEQUENCE TIISNTcSSG SGFAEVQFN 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 101 A HA 0.000 nan 4.320 nan 0.000 0.000 101 A C 0.000 177.527 177.584 -0.095 0.000 0.000 101 A CA 0.000 52.000 52.037 -0.062 0.000 0.000 101 A CB 0.000 18.971 19.000 -0.048 0.000 0.000 104 c N 0.994 119.471 118.600 -0.206 0.000 2.440 104 c HA 0.489 5.059 4.570 -0.001 0.000 0.278 104 c C 1.232 175.222 174.090 -0.166 0.000 1.295 104 c CA 0.860 57.072 56.329 -0.195 0.000 1.738 104 c CB -0.708 41.589 42.510 -0.354 0.000 1.987 104 c HN 0.683 nan 8.230 nan 0.000 0.492 105 A N -0.631 122.031 122.820 -0.263 0.000 2.604 105 A HA 0.722 5.042 4.320 -0.001 0.000 0.295 105 A C -1.048 176.419 177.584 -0.194 0.000 1.067 105 A CA -0.481 51.453 52.037 -0.171 0.000 0.683 105 A CB 1.131 20.063 19.000 -0.113 0.000 1.281 105 A HN 0.287 nan 8.150 nan 0.000 0.407 106 K N 0.657 120.981 120.400 -0.126 0.000 2.553 106 K HA 0.631 4.951 4.320 -0.001 0.000 0.250 106 K C -0.283 176.267 176.600 -0.084 0.000 0.953 106 K CA 0.282 56.495 56.287 -0.123 0.000 0.800 106 K CB 1.958 34.397 32.500 -0.102 0.000 1.243 106 K HN 2.177 nan 8.250 nan 0.000 0.435 107 G N 2.273 111.024 108.800 -0.083 0.000 2.345 107 G HA2 0.094 4.054 3.960 -0.001 0.000 0.285 107 G HA3 0.094 4.054 3.960 -0.001 0.000 0.285 107 G C -1.698 173.177 174.900 -0.042 0.000 1.297 107 G CA -0.920 44.150 45.100 -0.050 0.000 0.875 107 G HN 0.341 nan 8.290 nan 0.000 0.506 108 K N -0.148 120.240 120.400 -0.020 0.000 2.168 108 K HA 0.501 4.821 4.320 -0.001 0.000 0.258 108 K C 0.259 176.851 176.600 -0.013 0.000 1.010 108 K CA -0.442 55.844 56.287 -0.001 0.000 0.929 108 K CB 1.104 33.612 32.500 0.013 0.000 0.998 108 K HN 0.437 nan 8.250 nan 0.000 0.479 109 I N 1.882 122.457 120.570 0.008 0.000 2.352 109 I HA -0.004 4.165 4.170 -0.001 0.000 0.290 109 I C 1.797 177.913 176.117 -0.002 0.000 1.036 109 I CA 0.099 61.395 61.300 -0.008 0.000 1.336 109 I CB 0.863 38.891 38.000 0.048 0.000 1.407 109 I HN 0.674 nan 8.210 nan 0.000 0.497 110 E N 6.285 126.448 120.200 -0.062 0.000 2.046 110 E HA -0.093 4.257 4.350 -0.001 0.000 0.190 110 E C -0.394 176.271 176.600 0.108 0.000 0.982 110 E CA 1.054 57.449 56.400 -0.010 0.000 0.800 110 E CB 0.429 30.087 29.700 -0.069 0.000 0.756 110 E HN 0.533 nan 8.360 nan 0.000 0.449 111 F N -1.494 118.475 119.950 0.031 0.000 2.741 111 F HA 0.491 5.017 4.527 -0.000 0.000 0.311 111 F C -1.242 174.561 175.800 0.005 0.000 1.149 111 F CA -1.196 56.818 58.000 0.024 0.000 0.930 111 F CB 0.828 39.834 39.000 0.010 0.000 1.312 111 F HN -0.166 nan 8.300 nan 0.000 0.450 112 S N 1.032 116.957 115.700 0.375 0.000 2.632 112 S HA 0.829 5.299 4.470 -0.001 0.000 0.289 112 S C -1.513 173.135 174.600 0.080 0.000 1.115 112 S CA -0.897 57.349 58.200 0.077 0.000 0.889 112 S CB 2.422 65.633 63.200 0.019 0.000 1.116 112 S HN 1.066 nan 8.310 nan 0.000 0.486 113 K N 0.648 120.881 120.400 -0.278 0.000 2.535 113 K HA 0.352 4.671 4.320 -0.001 0.000 0.251 113 K C -2.269 174.213 176.600 -0.197 0.000 0.942 113 K CA -0.646 55.583 56.287 -0.097 0.000 0.798 113 K CB 1.721 34.259 32.500 0.064 0.000 1.267 113 K HN 0.768 nan 8.250 nan 0.000 0.434 114 Y N 4.403 124.714 120.300 0.018 0.000 2.350 114 Y HA 0.332 4.881 4.550 -0.000 0.000 0.340 114 Y C -0.541 175.431 175.900 0.121 0.000 1.006 114 Y CA -0.232 58.004 58.100 0.227 0.000 1.166 114 Y CB 0.716 39.354 38.460 0.297 0.000 1.168 114 Y HN 0.548 nan 8.280 nan 0.000 0.502 115 N N 4.701 123.287 118.700 -0.190 0.000 2.489 115 N HA 0.047 4.786 4.740 -0.001 0.000 0.284 115 N C 0.753 176.225 175.510 -0.064 0.000 1.158 115 N CA -0.377 52.627 53.050 -0.077 0.000 0.965 115 N CB 1.296 39.726 38.487 -0.094 0.000 1.195 115 N HN 0.867 nan 8.380 nan 0.000 0.506 116 E N 0.434 120.652 120.200 0.030 0.000 2.209 116 E HA -0.219 4.130 4.350 -0.001 0.000 0.196 116 E C -0.013 176.613 176.600 0.042 0.000 0.993 116 E CA 1.332 57.774 56.400 0.070 0.000 0.819 116 E CB 0.087 29.814 29.700 0.045 0.000 0.745 116 E HN 0.564 nan 8.360 nan 0.000 0.477 117 D N -0.570 119.820 120.400 -0.016 0.000 2.324 117 D HA -0.079 4.560 4.640 -0.001 0.000 0.235 117 D C 0.011 176.332 176.300 0.036 0.000 1.095 117 D CA 0.110 54.109 54.000 -0.002 0.000 0.871 117 D CB -0.134 40.633 40.800 -0.056 0.000 0.906 117 D HN 0.116 nan 8.370 nan 0.000 0.522 118 N N -0.686 117.995 118.700 -0.032 0.000 2.925 118 N HA -0.150 4.590 4.740 -0.001 0.000 0.244 118 N C -0.233 175.282 175.510 0.008 0.000 1.000 118 N CA 1.345 54.363 53.050 -0.054 0.000 0.895 118 N CB -2.120 36.545 38.487 0.296 0.000 1.119 118 N HN 0.629 nan 8.380 nan 0.000 0.569 119 T N -2.296 112.240 114.554 -0.030 0.000 2.847 119 T HA 0.636 4.986 4.350 -0.001 0.000 0.279 119 T C -0.164 174.605 174.700 0.115 0.000 0.984 119 T CA -0.580 61.594 62.100 0.123 0.000 0.988 119 T CB 1.734 70.676 68.868 0.123 0.000 1.040 119 T HN 0.119 nan 8.240 nan 0.000 0.528 120 F N 0.361 120.368 119.950 0.095 0.000 2.529 120 F HA 0.542 5.068 4.527 -0.001 0.000 0.320 120 F C -0.368 175.586 175.800 0.255 0.000 1.118 120 F CA -0.506 57.569 58.000 0.125 0.000 0.915 120 F CB 2.124 41.223 39.000 0.165 0.000 1.161 120 F HN 0.729 nan 8.300 nan 0.000 0.445 121 T N 5.551 120.006 114.554 -0.165 0.000 2.859 121 T HA 0.666 5.016 4.350 -0.001 0.000 0.281 121 T C -0.925 173.694 174.700 -0.136 0.000 1.005 121 T CA -0.555 61.558 62.100 0.022 0.000 1.025 121 T CB 1.426 70.346 68.868 0.087 0.000 0.977 121 T HN 0.537 nan 8.240 nan 0.000 0.458 122 V N 0.585 120.517 119.914 0.029 0.000 2.876 122 V HA 0.730 4.850 4.120 -0.001 0.000 0.312 122 V C -0.737 175.233 176.094 -0.207 0.000 1.085 122 V CA -1.209 61.038 62.300 -0.090 0.000 0.945 122 V CB 1.985 33.844 31.823 0.060 0.000 1.017 122 V HN 0.788 nan 8.190 nan 0.000 0.428 123 K N 2.593 122.704 120.400 -0.482 0.000 2.265 123 K HA 0.786 5.105 4.320 -0.001 0.000 0.267 123 K C -1.636 174.819 176.600 -0.242 0.000 0.994 123 K CA -0.528 55.469 56.287 -0.482 0.000 0.860 123 K CB 1.780 33.692 32.500 -0.980 0.000 1.099 123 K HN 0.760 nan 8.250 nan 0.000 0.448 124 V N 2.975 122.835 119.914 -0.091 0.000 2.577 124 V HA 0.200 4.320 4.120 -0.001 0.000 0.303 124 V C -0.163 175.927 176.094 -0.007 0.000 1.042 124 V CA -0.851 61.417 62.300 -0.053 0.000 0.872 124 V CB 1.583 33.361 31.823 -0.074 0.000 0.998 124 V HN 0.980 nan 8.190 nan 0.000 0.423 125 S N 3.449 119.133 115.700 -0.026 0.000 3.682 125 S HA -0.184 4.286 4.470 -0.001 0.000 0.354 125 S C 1.444 176.039 174.600 -0.009 0.000 1.034 125 S CA 1.444 59.637 58.200 -0.011 0.000 1.084 125 S CB -1.302 61.897 63.200 -0.002 0.000 0.903 125 S HN 2.389 nan 8.310 nan 0.000 0.470 126 G N -0.127 108.656 108.800 -0.028 0.000 2.189 126 G HA2 -0.342 3.617 3.960 -0.001 0.000 0.267 126 G HA3 -0.342 3.617 3.960 -0.001 0.000 0.267 126 G C -0.025 174.840 174.900 -0.059 0.000 0.975 126 G CA 0.817 45.899 45.100 -0.031 0.000 0.644 126 G HN 0.745 nan 8.290 nan 0.000 0.537 127 R N 0.295 120.748 120.500 -0.078 0.000 2.711 127 R HA 0.568 4.907 4.340 -0.001 0.000 0.284 127 R C -0.415 175.676 176.300 -0.348 0.000 0.968 127 R CA -0.720 55.255 56.100 -0.208 0.000 0.924 127 R CB 1.410 31.583 30.300 -0.211 0.000 1.162 127 R HN 0.366 nan 8.270 nan 0.000 0.465 128 E N 1.751 121.675 120.200 -0.461 0.000 2.204 128 E HA 0.321 4.670 4.350 -0.001 0.000 0.276 128 E C -1.223 175.030 176.600 -0.578 0.000 0.974 128 E CA -0.459 55.728 56.400 -0.354 0.000 0.815 128 E CB 1.476 31.097 29.700 -0.131 0.000 1.119 128 E HN 0.365 nan 8.360 nan 0.000 0.393 129 Y N 1.277 121.616 120.300 0.065 0.000 2.534 129 Y HA 0.397 4.947 4.550 -0.001 0.000 0.345 129 Y C -0.579 175.555 175.900 0.389 0.000 1.031 129 Y CA -1.105 57.094 58.100 0.164 0.000 1.022 129 Y CB 1.353 39.803 38.460 -0.017 0.000 1.292 129 Y HN 0.515 nan 8.280 nan 0.000 0.459 130 W N 0.447 122.025 121.300 0.463 0.000 2.882 130 W HA 0.829 5.489 4.660 -0.000 0.000 0.345 130 W C -1.593 174.903 176.519 -0.039 0.000 1.125 130 W CA -1.178 56.317 57.345 0.250 0.000 1.167 130 W CB 1.574 31.095 29.460 0.101 0.000 1.431 130 W HN 0.578 nan 8.180 nan 0.000 0.543 131 T N 0.841 115.390 114.554 -0.008 0.000 2.916 131 T HA 0.252 4.602 4.350 -0.001 0.000 0.305 131 T C -0.261 174.492 174.700 0.087 0.000 1.119 131 T CA -0.525 61.327 62.100 -0.413 0.000 1.008 131 T CB 0.979 69.296 68.868 -0.917 0.000 1.129 131 T HN 0.485 nan 8.240 nan 0.000 0.480 132 N N 1.830 120.547 118.700 0.029 0.000 2.273 132 N HA 0.185 4.925 4.740 -0.001 0.000 0.231 132 N C -0.147 175.296 175.510 -0.111 0.000 1.134 132 N CA -0.540 52.551 53.050 0.068 0.000 0.856 132 N CB 0.242 38.782 38.487 0.089 0.000 1.068 132 N HN 0.169 nan 8.380 nan 0.000 0.510 133 R N 0.751 121.201 120.500 -0.084 0.000 2.220 133 R HA 0.089 4.429 4.340 -0.001 0.000 0.340 133 R C 0.114 176.473 176.300 0.098 0.000 1.076 133 R CA -0.475 55.578 56.100 -0.078 0.000 0.920 133 R CB -0.170 30.085 30.300 -0.075 0.000 1.062 133 R HN 0.341 nan 8.270 nan 0.000 0.469 134 W N 1.927 123.225 121.300 -0.003 0.000 2.392 134 W HA -0.105 4.555 4.660 -0.000 0.000 0.279 134 W C 1.143 177.647 176.519 -0.025 0.000 1.225 134 W CA 0.368 57.712 57.345 -0.003 0.000 1.233 134 W CB -0.687 28.785 29.460 0.020 0.000 1.122 134 W HN 0.565 nan 8.180 nan 0.000 0.561 135 N N 0.441 119.251 118.700 0.185 0.000 2.120 135 N HA -0.151 4.588 4.740 -0.001 0.000 0.188 135 N C 1.832 177.381 175.510 0.065 0.000 1.024 135 N CA 1.422 54.532 53.050 0.100 0.000 0.852 135 N CB -0.995 37.532 38.487 0.067 0.000 1.003 135 N HN 0.069 nan 8.380 nan 0.000 0.424 136 L N 0.648 121.918 121.223 0.079 0.000 2.201 136 L HA -0.135 4.205 4.340 -0.001 0.000 0.212 136 L C 2.220 179.096 176.870 0.010 0.000 1.105 136 L CA 0.877 55.778 54.840 0.103 0.000 0.775 136 L CB -0.404 41.752 42.059 0.162 0.000 0.913 136 L HN 0.280 nan 8.230 nan 0.000 0.440 137 Q N 0.265 119.984 119.800 -0.135 0.000 2.014 137 Q HA -0.215 4.125 4.340 -0.001 0.000 0.207 137 Q C -0.426 175.366 176.000 -0.347 0.000 0.993 137 Q CA 2.194 57.679 55.803 -0.529 0.000 0.850 137 Q CB -1.117 27.338 28.738 -0.471 0.000 0.916 137 Q HN 0.442 nan 8.270 nan 0.000 0.417 138 P HA -0.144 nan 4.420 nan 0.000 0.219 138 P C 1.281 178.551 177.300 -0.051 0.000 1.150 138 P CA 1.226 64.272 63.100 -0.090 0.000 0.814 138 P CB -0.076 31.587 31.700 -0.061 0.000 0.787 139 L N -0.931 120.264 121.223 -0.047 0.000 2.017 139 L HA -0.139 4.200 4.340 -0.001 0.000 0.208 139 L C 2.889 179.783 176.870 0.041 0.000 1.073 139 L CA 1.323 56.111 54.840 -0.087 0.000 0.745 139 L CB -1.134 40.844 42.059 -0.136 0.000 0.894 139 L HN -0.090 nan 8.230 nan 0.000 0.432 140 L N -0.497 120.836 121.223 0.184 0.000 2.046 140 L HA -0.237 4.103 4.340 -0.001 0.000 0.208 140 L C 2.764 179.806 176.870 0.287 0.000 1.077 140 L CA 1.307 56.356 54.840 0.348 0.000 0.747 140 L CB -0.468 41.867 42.059 0.460 0.000 0.896 140 L HN 0.393 nan 8.230 nan 0.000 0.432 141 Q N -0.410 119.509 119.800 0.199 0.000 2.119 141 Q HA -0.173 4.167 4.340 -0.001 0.000 0.201 141 Q C 2.233 178.314 176.000 0.135 0.000 0.972 141 Q CA 1.736 57.663 55.803 0.208 0.000 0.847 141 Q CB 0.151 28.987 28.738 0.163 0.000 0.903 141 Q HN 0.426 nan 8.270 nan 0.000 0.433 142 S N 0.489 116.236 115.700 0.077 0.000 2.368 142 S HA -0.108 4.362 4.470 -0.001 0.000 0.224 142 S C 1.989 176.630 174.600 0.068 0.000 1.029 142 S CA 0.886 59.112 58.200 0.043 0.000 0.988 142 S CB -0.306 62.885 63.200 -0.014 0.000 0.838 142 S HN 0.569 nan 8.310 nan 0.000 0.462 143 A N 1.542 124.425 122.820 0.106 0.000 1.883 143 A HA -0.244 4.075 4.320 -0.001 0.000 0.217 143 A C 2.122 179.793 177.584 0.145 0.000 1.186 143 A CA 1.919 54.055 52.037 0.165 0.000 0.624 143 A CB -0.816 18.390 19.000 0.344 0.000 0.822 143 A HN 0.584 nan 8.150 nan 0.000 0.444 144 Q N -0.553 119.342 119.800 0.158 0.000 2.124 144 Q HA -0.116 4.224 4.340 -0.001 0.000 0.202 144 Q C 1.952 178.015 176.000 0.105 0.000 0.977 144 Q CA 1.437 57.321 55.803 0.135 0.000 0.850 144 Q CB -0.201 28.637 28.738 0.167 0.000 0.901 144 Q HN 0.692 nan 8.270 nan 0.000 0.429 145 L N 0.126 121.406 121.223 0.097 0.000 2.072 145 L HA -0.087 4.252 4.340 -0.001 0.000 0.205 145 L C 2.430 179.335 176.870 0.058 0.000 1.079 145 L CA 1.589 56.472 54.840 0.073 0.000 0.752 145 L CB -0.331 41.766 42.059 0.063 0.000 0.906 145 L HN 0.383 nan 8.230 nan 0.000 0.436 146 T N -3.403 111.185 114.554 0.055 0.000 3.148 146 T HA 0.168 4.518 4.350 -0.001 0.000 0.253 146 T C 1.370 176.099 174.700 0.049 0.000 1.134 146 T CA 0.393 62.520 62.100 0.044 0.000 1.051 146 T CB 0.159 69.048 68.868 0.035 0.000 0.959 146 T HN 0.468 nan 8.240 nan 0.000 0.525 147 G N 1.825 110.661 108.800 0.059 0.000 2.160 147 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.251 147 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.251 147 G C 0.084 175.018 174.900 0.056 0.000 1.008 147 G CA 0.247 45.379 45.100 0.054 0.000 0.724 147 G HN 0.591 nan 8.290 nan 0.000 0.514 148 M N 0.319 119.966 119.600 0.078 0.000 2.207 148 M HA 0.274 4.753 4.480 -0.001 0.000 0.311 148 M C 0.773 177.116 176.300 0.071 0.000 1.127 148 M CA 0.673 56.027 55.300 0.090 0.000 1.181 148 M CB 0.229 32.922 32.600 0.155 0.000 1.409 148 M HN 0.099 nan 8.290 nan 0.000 0.461 149 T N 2.198 116.783 114.554 0.051 0.000 2.771 149 T HA 0.472 4.822 4.350 -0.001 0.000 0.291 149 T C -0.314 174.369 174.700 -0.028 0.000 0.954 149 T CA -0.764 61.339 62.100 0.004 0.000 1.045 149 T CB 0.622 69.485 68.868 -0.008 0.000 0.917 149 T HN 0.535 nan 8.240 nan 0.000 0.484 150 V N 1.656 121.515 119.914 -0.092 0.000 2.769 150 V HA 0.873 4.993 4.120 -0.001 0.000 0.312 150 V C -0.307 175.633 176.094 -0.258 0.000 1.058 150 V CA -0.628 61.532 62.300 -0.233 0.000 0.952 150 V CB 2.121 33.779 31.823 -0.274 0.000 1.019 150 V HN 0.762 nan 8.190 nan 0.000 0.445 151 T N 6.051 120.403 114.554 -0.338 0.000 2.864 151 T HA 0.544 4.894 4.350 -0.001 0.000 0.299 151 T C -0.402 174.053 174.700 -0.407 0.000 1.011 151 T CA -0.208 61.709 62.100 -0.305 0.000 0.975 151 T CB 0.716 69.452 68.868 -0.220 0.000 0.962 151 T HN 0.608 nan 8.240 nan 0.000 0.448 152 I N 4.534 124.798 120.570 -0.510 0.000 2.416 152 I HA 0.337 4.507 4.170 -0.001 0.000 0.288 152 I C 0.240 176.052 176.117 -0.509 0.000 1.051 152 I CA -0.499 60.370 61.300 -0.719 0.000 1.375 152 I CB 0.210 37.523 38.000 -1.145 0.000 1.407 152 I HN 0.594 nan 8.210 nan 0.000 0.516 153 I N 5.419 125.775 120.570 -0.358 0.000 2.406 153 I HA 0.452 4.621 4.170 -0.001 0.000 0.290 153 I C 0.219 176.255 176.117 -0.134 0.000 0.999 153 I CA -0.103 61.072 61.300 -0.209 0.000 1.124 153 I CB 1.874 39.791 38.000 -0.137 0.000 1.289 153 I HN 0.604 nan 8.210 nan 0.000 0.441 154 S N 3.518 119.144 115.700 -0.123 0.000 2.636 154 S HA 0.353 4.823 4.470 -0.001 0.000 0.268 154 S C -0.071 174.499 174.600 -0.050 0.000 1.159 154 S CA -0.674 57.486 58.200 -0.067 0.000 0.815 154 S CB 1.510 64.678 63.200 -0.053 0.000 1.130 154 S HN 0.722 nan 8.310 nan 0.000 0.471 155 N N -0.139 118.544 118.700 -0.028 0.000 2.395 155 N HA 0.071 4.810 4.740 -0.001 0.000 0.175 155 N C -0.219 175.292 175.510 0.001 0.000 1.029 155 N CA 0.851 53.892 53.050 -0.016 0.000 0.897 155 N CB 0.262 38.742 38.487 -0.012 0.000 0.991 155 N HN 0.683 nan 8.380 nan 0.000 0.441 156 T N -1.953 112.610 114.554 0.015 0.000 2.791 156 T HA 0.363 4.713 4.350 -0.001 0.000 0.288 156 T C 0.212 174.962 174.700 0.083 0.000 0.999 156 T CA -0.813 61.313 62.100 0.044 0.000 0.952 156 T CB 1.235 70.135 68.868 0.053 0.000 0.938 156 T HN 0.021 nan 8.240 nan 0.000 0.444 157 c N 2.921 121.575 118.600 0.090 0.000 2.855 157 c HA 0.346 4.916 4.570 -0.001 0.000 0.279 157 c C 1.509 175.734 174.090 0.224 0.000 1.270 157 c CA -0.495 55.932 56.329 0.164 0.000 1.702 157 c CB -1.739 40.813 42.510 0.070 0.000 1.949 157 c HN 1.001 nan 8.230 nan 0.000 0.618 158 S N 0.634 116.410 115.700 0.127 0.000 2.565 158 S HA 0.287 4.756 4.470 -0.001 0.000 0.276 158 S C 0.089 174.662 174.600 -0.045 0.000 1.326 158 S CA -0.078 58.151 58.200 0.049 0.000 1.045 158 S CB 0.872 64.093 63.200 0.035 0.000 0.918 158 S HN 0.394 nan 8.310 nan 0.000 0.505 159 S N 2.259 117.866 115.700 -0.154 0.000 2.573 159 S HA 0.380 4.850 4.470 -0.001 0.000 0.297 159 S C 1.558 176.063 174.600 -0.157 0.000 1.280 159 S CA 0.924 58.938 58.200 -0.311 0.000 1.061 159 S CB -0.872 62.207 63.200 -0.202 0.000 0.812 159 S HN 2.250 nan 8.310 nan 0.000 0.500 160 G N 3.298 112.004 108.800 -0.157 0.000 2.176 160 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.232 160 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.232 160 G C 0.201 175.278 174.900 0.296 0.000 0.986 160 G CA 0.181 45.334 45.100 0.087 0.000 0.643 160 G HN 0.918 nan 8.290 nan 0.000 0.522 161 S N 0.188 115.989 115.700 0.167 0.000 2.617 161 S HA 0.638 5.108 4.470 -0.001 0.000 0.269 161 S C 0.922 175.452 174.600 -0.116 0.000 1.292 161 S CA 0.106 58.425 58.200 0.197 0.000 1.010 161 S CB 1.527 64.833 63.200 0.176 0.000 0.944 161 S HN 1.225 nan 8.310 nan 0.000 0.536 162 G N 0.314 108.822 108.800 -0.486 0.000 2.504 162 G HA2 0.638 4.598 3.960 -0.001 0.000 0.288 162 G HA3 0.638 4.598 3.960 -0.001 0.000 0.288 162 G C -0.900 173.736 174.900 -0.440 0.000 1.182 162 G CA -0.588 43.730 45.100 -1.303 0.000 0.894 162 G HN 0.601 nan 8.290 nan 0.000 0.521 163 F N -1.988 117.624 119.950 -0.564 0.000 2.654 163 F HA 0.706 5.233 4.527 -0.001 0.000 0.308 163 F C -0.056 175.596 175.800 -0.247 0.000 1.108 163 F CA -1.044 56.765 58.000 -0.319 0.000 0.957 163 F CB 1.806 40.637 39.000 -0.283 0.000 1.309 163 F HN 0.685 nan 8.300 nan 0.000 0.446 164 A N 1.350 124.079 122.820 -0.152 0.000 2.622 164 A HA 0.435 4.754 4.320 -0.001 0.000 0.283 164 A C -0.527 177.063 177.584 0.009 0.000 0.998 164 A CA -0.059 51.862 52.037 -0.193 0.000 0.985 164 A CB -0.120 18.771 19.000 -0.182 0.000 1.236 164 A HN 0.778 nan 8.150 nan 0.000 0.559 165 E N -0.082 120.205 120.200 0.144 0.000 2.263 165 E HA 0.557 4.907 4.350 -0.001 0.000 0.268 165 E C -1.850 174.789 176.600 0.065 0.000 0.884 165 E CA -0.403 56.047 56.400 0.083 0.000 0.766 165 E CB 2.481 32.189 29.700 0.013 0.000 1.196 165 E HN 0.261 nan 8.360 nan 0.000 0.416 166 V N 3.418 123.325 119.914 -0.011 0.000 3.087 166 V HA 0.521 4.641 4.120 -0.001 0.000 0.306 166 V C -1.857 174.054 176.094 -0.304 0.000 1.187 166 V CA -0.431 61.730 62.300 -0.232 0.000 0.999 166 V CB 2.124 33.768 31.823 -0.298 0.000 1.049 166 V HN 0.807 nan 8.190 nan 0.000 0.431 167 Q N 3.615 123.157 119.800 -0.429 0.000 2.365 167 Q HA 0.666 5.006 4.340 -0.001 0.000 0.269 167 Q C -2.219 173.518 176.000 -0.437 0.000 1.061 167 Q CA -0.541 55.096 55.803 -0.276 0.000 0.816 167 Q CB 2.119 30.776 28.738 -0.136 0.000 1.325 167 Q HN 0.657 nan 8.270 nan 0.000 0.446 168 F N 2.367 122.310 119.950 -0.012 0.000 2.444 168 F HA 0.533 5.060 4.527 -0.001 0.000 0.342 168 F C 0.296 176.091 175.800 -0.009 0.000 1.121 168 F CA -0.638 57.358 58.000 -0.007 0.000 0.997 168 F CB 1.578 40.581 39.000 0.006 0.000 1.130 168 F HN 0.520 nan 8.300 nan 0.000 0.454 169 N N 0.000 118.781 118.700 0.135 0.000 1.763 169 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 169 N CA 0.000 53.096 53.050 0.076 0.000 0.885 169 N CB 0.000 38.501 38.487 0.024 0.000 1.341 169 N HN 0.000 nan 8.380 nan 0.000 0.667