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 3eyi_1_A DATA FIRST_RESID -1 DATA SEQUENCE SXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXPQFSQQ REEDIYRFLK DNGPQRALVI AQALGMRTAK DVNRDLYRMK DATA SEQUENCE SRHLLDMDEQ SKAWTIY 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 -1 S HA 0.000 nan 4.470 nan 0.000 0.327 -1 S C 0.000 174.499 174.600 -0.168 0.000 1.055 -1 S CA 0.000 58.151 58.200 -0.081 0.000 1.107 -1 S CB 0.000 63.157 63.200 -0.071 0.000 0.593 104 Q N 1.418 120.810 119.800 -0.680 0.000 2.340 104 Q HA 0.572 4.912 4.340 0.001 0.000 0.259 104 Q C -1.377 174.282 176.000 -0.568 0.000 0.964 104 Q CA -0.441 55.068 55.803 -0.491 0.000 0.900 104 Q CB 0.618 29.213 28.738 -0.237 0.000 1.228 104 Q HN 0.281 nan 8.270 nan 0.000 0.449 105 F N 1.438 121.345 119.950 -0.072 0.000 2.436 105 F HA 0.302 4.830 4.527 0.002 0.000 0.340 105 F C 1.109 176.887 175.800 -0.038 0.000 1.113 105 F CA -0.609 57.355 58.000 -0.060 0.000 1.022 105 F CB 2.076 41.034 39.000 -0.070 0.000 1.128 105 F HN 0.553 nan 8.300 nan 0.000 0.466 106 S N 0.525 116.315 115.700 0.150 0.000 2.395 106 S HA 0.012 4.483 4.470 0.001 0.000 0.225 106 S C 0.466 175.109 174.600 0.072 0.000 1.027 106 S CA 0.610 58.857 58.200 0.079 0.000 0.965 106 S CB -0.022 63.208 63.200 0.049 0.000 0.812 106 S HN 0.515 nan 8.310 nan 0.000 0.482 107 Q N 0.395 120.241 119.800 0.078 0.000 2.353 107 Q HA 0.314 4.654 4.340 0.001 0.000 0.268 107 Q C 0.322 176.325 176.000 0.004 0.000 1.045 107 Q CA -0.282 55.540 55.803 0.032 0.000 0.811 107 Q CB 1.796 30.540 28.738 0.009 0.000 1.305 107 Q HN 0.194 nan 8.270 nan 0.000 0.447 108 Q N 2.541 122.328 119.800 -0.022 0.000 2.217 108 Q HA -0.241 4.100 4.340 0.001 0.000 0.209 108 Q C 1.707 177.626 176.000 -0.136 0.000 0.988 108 Q CA 2.487 58.243 55.803 -0.078 0.000 0.878 108 Q CB 0.110 28.818 28.738 -0.050 0.000 0.909 108 Q HN 0.613 nan 8.270 nan 0.000 0.424 109 R N -0.333 120.111 120.500 -0.093 0.000 2.152 109 R HA -0.154 4.186 4.340 0.001 0.000 0.232 109 R C 1.599 177.817 176.300 -0.135 0.000 1.117 109 R CA 1.691 57.730 56.100 -0.102 0.000 0.981 109 R CB -0.366 29.892 30.300 -0.070 0.000 0.870 109 R HN 0.383 nan 8.270 nan 0.000 0.451 110 E N 1.065 121.179 120.200 -0.144 0.000 2.106 110 E HA -0.210 4.141 4.350 0.001 0.000 0.192 110 E C 1.871 178.186 176.600 -0.475 0.000 0.984 110 E CA 1.353 57.663 56.400 -0.149 0.000 0.806 110 E CB -0.049 29.687 29.700 0.060 0.000 0.750 110 E HN 0.560 nan 8.360 nan 0.000 0.458 111 E N 0.876 120.535 120.200 -0.902 0.000 2.110 111 E HA -0.214 4.137 4.350 0.001 0.000 0.193 111 E C 1.313 177.694 176.600 -0.366 0.000 0.988 111 E CA 1.206 56.933 56.400 -1.122 0.000 0.804 111 E CB 0.160 29.292 29.700 -0.948 0.000 0.745 111 E HN 0.141 nan 8.360 nan 0.000 0.458 112 D N 0.433 120.700 120.400 -0.221 0.000 2.123 112 D HA -0.170 4.471 4.640 0.001 0.000 0.196 112 D C 1.970 178.270 176.300 -0.000 0.000 0.992 112 D CA 0.998 54.950 54.000 -0.080 0.000 0.833 112 D CB -0.179 40.572 40.800 -0.080 0.000 0.954 112 D HN 0.317 nan 8.370 nan 0.000 0.455 113 I N -0.222 120.333 120.570 -0.025 0.000 2.202 113 I HA -0.283 3.888 4.170 0.001 0.000 0.242 113 I C 2.327 178.535 176.117 0.152 0.000 1.091 113 I CA 0.893 62.223 61.300 0.051 0.000 1.368 113 I CB -0.252 37.737 38.000 -0.018 0.000 1.058 113 I HN -0.011 nan 8.210 nan 0.000 0.410 114 Y N 1.728 122.016 120.300 -0.019 0.000 2.145 114 Y HA -0.255 4.296 4.550 0.001 0.000 0.286 114 Y C 2.738 178.675 175.900 0.063 0.000 1.145 114 Y CA 1.631 59.769 58.100 0.063 0.000 1.148 114 Y CB -0.100 38.421 38.460 0.100 0.000 0.981 114 Y HN -0.042 nan 8.280 nan 0.000 0.507 115 R N -1.067 119.578 120.500 0.241 0.000 2.092 115 R HA -0.158 4.183 4.340 0.001 0.000 0.231 115 R C 2.177 178.524 176.300 0.079 0.000 1.119 115 R CA 1.482 57.675 56.100 0.154 0.000 0.970 115 R CB -0.723 29.652 30.300 0.126 0.000 0.864 115 R HN 0.407 nan 8.270 nan 0.000 0.440 116 F N 1.712 121.657 119.950 -0.010 0.000 2.095 116 F HA -0.204 4.324 4.527 0.001 0.000 0.298 116 F C 1.829 177.610 175.800 -0.032 0.000 1.104 116 F CA 1.540 59.527 58.000 -0.021 0.000 1.232 116 F CB -0.215 38.769 39.000 -0.026 0.000 0.987 116 F HN -0.097 nan 8.300 nan 0.000 0.475 117 L N 0.039 121.189 121.223 -0.122 0.000 2.109 117 L HA -0.185 4.156 4.340 0.001 0.000 0.207 117 L C 2.567 179.285 176.870 -0.253 0.000 1.086 117 L CA 1.522 56.233 54.840 -0.213 0.000 0.760 117 L CB -0.785 41.247 42.059 -0.045 0.000 0.910 117 L HN 0.116 nan 8.230 nan 0.000 0.437 118 K N 0.367 120.621 120.400 -0.244 0.000 2.032 118 K HA -0.227 4.094 4.320 0.001 0.000 0.209 118 K C 1.593 178.097 176.600 -0.160 0.000 1.048 118 K CA 2.032 58.199 56.287 -0.200 0.000 0.927 118 K CB 0.011 32.429 32.500 -0.137 0.000 0.712 118 K HN 0.223 nan 8.250 nan 0.000 0.441 119 D N 0.083 120.378 120.400 -0.175 0.000 2.183 119 D HA -0.078 4.563 4.640 0.001 0.000 0.203 119 D C 1.039 177.204 176.300 -0.225 0.000 0.969 119 D CA 0.942 54.846 54.000 -0.161 0.000 0.842 119 D CB 0.010 40.735 40.800 -0.124 0.000 0.957 119 D HN 0.290 nan 8.370 nan 0.000 0.484 120 N N -0.396 118.077 118.700 -0.379 0.000 2.159 120 N HA 0.228 4.969 4.740 0.001 0.000 0.217 120 N C 0.894 176.234 175.510 -0.284 0.000 1.223 120 N CA 0.499 53.314 53.050 -0.391 0.000 0.896 120 N CB 2.209 40.267 38.487 -0.715 0.000 1.064 120 N HN 0.117 nan 8.380 nan 0.000 0.518 121 G N 2.152 110.811 108.800 -0.235 0.000 2.796 121 G HA2 -0.233 3.728 3.960 0.001 0.000 0.226 121 G HA3 -0.233 3.728 3.960 0.001 0.000 0.226 121 G C -2.955 171.870 174.900 -0.126 0.000 1.381 121 G CA -0.961 44.049 45.100 -0.149 0.000 0.867 121 G HN 0.022 nan 8.290 nan 0.000 0.552 122 P HA 0.331 nan 4.420 nan 0.000 0.268 122 P C -0.364 176.959 177.300 0.038 0.000 1.204 122 P CA 0.363 63.465 63.100 0.002 0.000 0.768 122 P CB 0.895 32.592 31.700 -0.006 0.000 0.842 123 Q N 1.812 121.688 119.800 0.127 0.000 2.418 123 Q HA 0.373 4.714 4.340 0.001 0.000 0.282 123 Q C -0.209 175.941 176.000 0.249 0.000 1.044 123 Q CA -0.817 55.095 55.803 0.181 0.000 0.813 123 Q CB 2.214 31.121 28.738 0.281 0.000 1.428 123 Q HN 0.381 nan 8.270 nan 0.000 0.402 124 R N -0.003 120.622 120.500 0.209 0.000 2.738 124 R HA 0.340 4.681 4.340 0.001 0.000 0.268 124 R C 1.305 177.740 176.300 0.226 0.000 1.062 124 R CA 0.548 56.793 56.100 0.242 0.000 1.158 124 R CB 0.366 30.759 30.300 0.155 0.000 1.046 124 R HN 0.826 nan 8.270 nan 0.000 0.493 125 A N 2.688 125.651 122.820 0.239 0.000 1.940 125 A HA -0.176 4.145 4.320 0.001 0.000 0.219 125 A C 2.094 179.693 177.584 0.024 0.000 1.176 125 A CA 1.790 53.869 52.037 0.070 0.000 0.631 125 A CB -0.845 18.198 19.000 0.071 0.000 0.814 125 A HN 0.808 nan 8.150 nan 0.000 0.446 126 L N -1.707 119.547 121.223 0.053 0.000 2.127 126 L HA -0.096 4.245 4.340 0.001 0.000 0.211 126 L C 2.010 178.873 176.870 -0.011 0.000 1.089 126 L CA 1.798 56.647 54.840 0.016 0.000 0.757 126 L CB -0.681 41.395 42.059 0.028 0.000 0.899 126 L HN 0.085 nan 8.230 nan 0.000 0.434 127 V N 0.762 120.690 119.914 0.023 0.000 2.379 127 V HA -0.209 3.911 4.120 0.001 0.000 0.245 127 V C 2.618 178.621 176.094 -0.153 0.000 1.044 127 V CA 1.937 64.245 62.300 0.013 0.000 1.036 127 V CB -0.304 31.604 31.823 0.141 0.000 0.664 127 V HN 0.409 nan 8.190 nan 0.000 0.453 128 I N 0.668 121.164 120.570 -0.123 0.000 2.163 128 I HA -0.278 3.893 4.170 0.001 0.000 0.243 128 I C 2.709 178.607 176.117 -0.365 0.000 1.085 128 I CA 1.649 62.741 61.300 -0.346 0.000 1.347 128 I CB -0.656 37.268 38.000 -0.127 0.000 1.044 128 I HN 0.295 nan 8.210 nan 0.000 0.408 129 A N 0.269 122.965 122.820 -0.205 0.000 1.865 129 A HA -0.277 4.044 4.320 0.001 0.000 0.217 129 A C 2.276 179.755 177.584 -0.176 0.000 1.191 129 A CA 1.785 53.722 52.037 -0.165 0.000 0.623 129 A CB -0.743 18.198 19.000 -0.098 0.000 0.826 129 A HN 0.484 nan 8.150 nan 0.000 0.444 130 Q N -0.874 118.832 119.800 -0.157 0.000 2.119 130 Q HA -0.069 4.272 4.340 0.001 0.000 0.201 130 Q C 2.373 178.265 176.000 -0.180 0.000 0.972 130 Q CA 1.208 56.933 55.803 -0.130 0.000 0.847 130 Q CB -0.374 28.317 28.738 -0.078 0.000 0.903 130 Q HN 0.689 nan 8.270 nan 0.000 0.433 131 A N 0.683 123.313 122.820 -0.318 0.000 2.019 131 A HA -0.111 4.210 4.320 0.001 0.000 0.219 131 A C 1.691 179.092 177.584 -0.305 0.000 1.164 131 A CA 1.018 52.823 52.037 -0.387 0.000 0.644 131 A CB -0.271 18.148 19.000 -0.969 0.000 0.805 131 A HN 0.297 nan 8.150 nan 0.000 0.449 132 L N -1.375 119.667 121.223 -0.302 0.000 2.741 132 L HA 0.317 4.657 4.340 0.001 0.000 0.237 132 L C 1.393 178.186 176.870 -0.129 0.000 1.178 132 L CA 0.402 55.123 54.840 -0.199 0.000 0.973 132 L CB 0.030 41.965 42.059 -0.207 0.000 1.255 132 L HN 0.531 nan 8.230 nan 0.000 0.498 133 G N -0.387 108.344 108.800 -0.115 0.000 2.157 133 G HA2 -0.268 3.693 3.960 0.001 0.000 0.239 133 G HA3 -0.268 3.693 3.960 0.001 0.000 0.239 133 G C 0.173 175.032 174.900 -0.069 0.000 0.982 133 G CA 0.227 45.281 45.100 -0.077 0.000 0.650 133 G HN 0.255 nan 8.290 nan 0.000 0.527 134 M N -1.821 117.729 119.600 -0.083 0.000 2.623 134 M HA 0.676 5.157 4.480 0.001 0.000 0.251 134 M C 1.767 178.032 176.300 -0.058 0.000 1.009 134 M CA -0.658 54.602 55.300 -0.067 0.000 1.155 134 M CB 0.787 33.344 32.600 -0.072 0.000 1.428 134 M HN 0.004 nan 8.290 nan 0.000 0.640 135 R N -0.983 119.489 120.500 -0.047 0.000 2.302 135 R HA 0.210 4.551 4.340 0.001 0.000 0.187 135 R C 0.065 176.349 176.300 -0.027 0.000 0.904 135 R CA 0.647 56.727 56.100 -0.033 0.000 1.105 135 R CB 0.816 31.102 30.300 -0.023 0.000 1.239 135 R HN 0.815 nan 8.270 nan 0.000 0.620 136 T N -3.299 111.241 114.554 -0.024 0.000 2.887 136 T HA 0.571 4.922 4.350 0.001 0.000 0.292 136 T C 0.927 175.622 174.700 -0.008 0.000 1.087 136 T CA -0.320 61.775 62.100 -0.009 0.000 1.009 136 T CB 2.076 70.944 68.868 -0.000 0.000 1.203 136 T HN 0.031 nan 8.240 nan 0.000 0.518 137 A N 0.699 123.528 122.820 0.014 0.000 1.948 137 A HA -0.110 4.211 4.320 0.001 0.000 0.220 137 A C 2.185 179.782 177.584 0.022 0.000 1.177 137 A CA 2.169 54.224 52.037 0.029 0.000 0.636 137 A CB -1.005 18.043 19.000 0.079 0.000 0.815 137 A HN 0.925 nan 8.150 nan 0.000 0.449 138 K N -0.600 119.813 120.400 0.021 0.000 2.280 138 K HA -0.166 4.155 4.320 0.001 0.000 0.202 138 K C 0.738 177.336 176.600 -0.004 0.000 1.047 138 K CA 1.349 57.645 56.287 0.015 0.000 0.942 138 K CB -0.129 32.378 32.500 0.011 0.000 0.739 138 K HN 0.413 nan 8.250 nan 0.000 0.457 139 D N -0.261 120.127 120.400 -0.019 0.000 2.312 139 D HA -0.101 4.540 4.640 0.001 0.000 0.211 139 D C 1.454 177.724 176.300 -0.049 0.000 0.964 139 D CA 1.159 55.139 54.000 -0.034 0.000 0.877 139 D CB 0.520 41.294 40.800 -0.043 0.000 0.924 139 D HN 0.268 nan 8.370 nan 0.000 0.515 140 V N -3.486 116.392 119.914 -0.060 0.000 3.451 140 V HA 0.253 4.374 4.120 0.001 0.000 0.288 140 V C 1.487 177.520 176.094 -0.102 0.000 1.502 140 V CA -0.273 61.969 62.300 -0.097 0.000 1.026 140 V CB 0.183 31.917 31.823 -0.149 0.000 0.840 140 V HN -0.169 nan 8.190 nan 0.000 0.437 141 N N 2.148 120.831 118.700 -0.028 0.000 2.166 141 N HA -0.072 4.669 4.740 0.001 0.000 0.186 141 N C 1.883 177.473 175.510 0.133 0.000 1.019 141 N CA 1.824 54.917 53.050 0.071 0.000 0.856 141 N CB -0.321 38.284 38.487 0.197 0.000 0.993 141 N HN 0.557 nan 8.380 nan 0.000 0.426 142 R N 0.526 121.063 120.500 0.062 0.000 2.081 142 R HA -0.076 4.264 4.340 0.001 0.000 0.235 142 R C 1.276 177.601 176.300 0.041 0.000 1.131 142 R CA 1.124 57.262 56.100 0.063 0.000 0.960 142 R CB -0.167 30.147 30.300 0.022 0.000 0.856 142 R HN 0.256 nan 8.270 nan 0.000 0.436 143 D N 0.878 121.264 120.400 -0.022 0.000 2.097 143 D HA -0.144 4.497 4.640 0.001 0.000 0.195 143 D C 2.052 178.281 176.300 -0.119 0.000 0.989 143 D CA 1.109 55.076 54.000 -0.055 0.000 0.827 143 D CB -0.182 40.570 40.800 -0.081 0.000 0.966 143 D HN 0.178 nan 8.370 nan 0.000 0.456 144 L N -0.407 120.644 121.223 -0.286 0.000 2.017 144 L HA -0.206 4.135 4.340 0.001 0.000 0.208 144 L C 2.543 179.160 176.870 -0.421 0.000 1.073 144 L CA 1.170 55.590 54.840 -0.700 0.000 0.745 144 L CB -0.626 40.484 42.059 -1.583 0.000 0.894 144 L HN 0.065 nan 8.230 nan 0.000 0.432 145 Y N -0.379 119.862 120.300 -0.098 0.000 2.293 145 Y HA -0.193 4.358 4.550 0.001 0.000 0.291 145 Y C 2.857 178.798 175.900 0.067 0.000 1.137 145 Y CA 1.182 59.366 58.100 0.141 0.000 1.202 145 Y CB -0.284 38.264 38.460 0.148 0.000 0.990 145 Y HN 0.061 nan 8.280 nan 0.000 0.537 146 R N 0.179 120.765 120.500 0.144 0.000 2.073 146 R HA -0.196 4.145 4.340 0.001 0.000 0.234 146 R C 2.031 178.358 176.300 0.045 0.000 1.134 146 R CA 1.850 57.994 56.100 0.075 0.000 0.952 146 R CB -0.288 30.041 30.300 0.047 0.000 0.850 146 R HN 0.313 nan 8.270 nan 0.000 0.433 147 M N 0.230 119.852 119.600 0.038 0.000 2.159 147 M HA -0.167 4.314 4.480 0.001 0.000 0.263 147 M C 2.343 178.676 176.300 0.055 0.000 1.063 147 M CA 1.660 56.994 55.300 0.057 0.000 1.110 147 M CB -0.151 32.496 32.600 0.080 0.000 1.374 147 M HN 0.068 nan 8.290 nan 0.000 0.411 148 K N 0.417 120.880 120.400 0.105 0.000 2.097 148 K HA -0.159 4.162 4.320 0.001 0.000 0.206 148 K C 2.084 178.607 176.600 -0.130 0.000 1.049 148 K CA 1.812 58.157 56.287 0.097 0.000 0.933 148 K CB -0.079 32.572 32.500 0.251 0.000 0.717 148 K HN 0.350 nan 8.250 nan 0.000 0.442 149 S N 0.181 115.834 115.700 -0.078 0.000 2.423 149 S HA -0.108 4.363 4.470 0.001 0.000 0.231 149 S C 1.563 175.986 174.600 -0.294 0.000 1.014 149 S CA 0.693 58.797 58.200 -0.160 0.000 0.965 149 S CB -0.185 62.998 63.200 -0.029 0.000 0.785 149 S HN 0.334 nan 8.310 nan 0.000 0.495 150 R N 0.131 120.504 120.500 -0.212 0.000 2.388 150 R HA 0.245 4.586 4.340 0.001 0.000 0.247 150 R C -0.316 175.890 176.300 -0.157 0.000 0.931 150 R CA 0.060 56.073 56.100 -0.144 0.000 1.082 150 R CB -0.208 30.059 30.300 -0.055 0.000 1.135 150 R HN 0.502 nan 8.270 nan 0.000 0.525 151 H N -0.345 118.585 119.070 -0.233 0.000 2.741 151 H HA -0.198 4.359 4.556 0.001 0.000 0.305 151 H C 0.751 175.868 175.328 -0.351 0.000 1.169 151 H CA 0.847 56.538 56.048 -0.594 0.000 1.144 151 H CB -1.603 27.659 29.762 -0.834 0.000 1.397 151 H HN 0.325 nan 8.280 nan 0.000 0.409 152 L N -0.730 120.498 121.223 0.008 0.000 2.298 152 L HA 0.182 4.523 4.340 0.001 0.000 0.209 152 L C 1.182 178.293 176.870 0.403 0.000 1.084 152 L CA 0.856 55.833 54.840 0.228 0.000 0.816 152 L CB 0.369 42.558 42.059 0.217 0.000 0.967 152 L HN 0.037 nan 8.230 nan 0.000 0.460 153 L N -1.552 119.867 121.223 0.328 0.000 2.327 153 L HA 0.493 4.834 4.340 0.001 0.000 0.258 153 L C -1.425 175.687 176.870 0.403 0.000 1.024 153 L CA -0.823 54.251 54.840 0.390 0.000 0.825 153 L CB 2.225 44.537 42.059 0.422 0.000 1.386 153 L HN -0.221 nan 8.230 nan 0.000 0.417 154 D N 0.923 121.523 120.400 0.333 0.000 2.490 154 D HA 0.608 5.248 4.640 0.001 0.000 0.232 154 D C -1.330 174.867 176.300 -0.171 0.000 1.053 154 D CA -0.411 53.671 54.000 0.137 0.000 0.914 154 D CB 2.452 43.332 40.800 0.133 0.000 1.431 154 D HN 0.390 nan 8.370 nan 0.000 0.483 155 M N 1.929 121.202 119.600 -0.545 0.000 2.393 155 M HA 0.267 4.748 4.480 0.001 0.000 0.316 155 M C -1.409 174.600 176.300 -0.485 0.000 1.087 155 M CA -0.752 53.977 55.300 -0.951 0.000 0.937 155 M CB 1.787 33.253 32.600 -1.890 0.000 1.668 155 M HN 0.311 nan 8.290 nan 0.000 0.438 156 D N 3.615 123.793 120.400 -0.369 0.000 2.336 156 D HA 0.037 4.678 4.640 0.001 0.000 0.249 156 D C 0.409 176.589 176.300 -0.199 0.000 1.213 156 D CA 0.191 54.063 54.000 -0.213 0.000 0.870 156 D CB 1.064 41.777 40.800 -0.145 0.000 1.076 156 D HN 0.648 nan 8.370 nan 0.000 0.483 157 E N 2.525 122.639 120.200 -0.145 0.000 2.268 157 E HA -0.148 4.203 4.350 0.001 0.000 0.195 157 E C 1.352 177.915 176.600 -0.061 0.000 0.995 157 E CA 0.876 57.217 56.400 -0.099 0.000 0.836 157 E CB 0.409 30.075 29.700 -0.056 0.000 0.763 157 E HN 0.682 nan 8.360 nan 0.000 0.491 158 Q N -0.396 119.369 119.800 -0.058 0.000 2.204 158 Q HA -0.028 4.313 4.340 0.001 0.000 0.198 158 Q C 2.157 178.138 176.000 -0.031 0.000 0.946 158 Q CA 1.349 57.131 55.803 -0.035 0.000 0.859 158 Q CB 0.176 28.896 28.738 -0.030 0.000 0.946 158 Q HN 0.159 nan 8.270 nan 0.000 0.474 159 S N -0.411 115.262 115.700 -0.046 0.000 2.503 159 S HA 0.064 4.535 4.470 0.001 0.000 0.217 159 S C 0.645 175.228 174.600 -0.028 0.000 0.999 159 S CA -0.091 58.091 58.200 -0.031 0.000 0.914 159 S CB 0.359 63.539 63.200 -0.034 0.000 0.782 159 S HN 0.102 nan 8.310 nan 0.000 0.520 160 K N 0.130 120.490 120.400 -0.067 0.000 3.407 160 K HA -0.134 4.187 4.320 0.001 0.000 0.312 160 K C 0.236 176.780 176.600 -0.093 0.000 1.302 160 K CA 0.940 57.180 56.287 -0.078 0.000 0.931 160 K CB -2.780 29.739 32.500 0.032 0.000 1.257 160 K HN 0.731 nan 8.250 nan 0.000 0.454 161 A N 0.242 123.001 122.820 -0.102 0.000 2.363 161 A HA 0.446 4.767 4.320 0.001 0.000 0.270 161 A C -0.254 177.243 177.584 -0.146 0.000 1.121 161 A CA -0.284 51.734 52.037 -0.032 0.000 0.800 161 A CB 0.141 19.137 19.000 -0.005 0.000 1.052 161 A HN 0.270 nan 8.150 nan 0.000 0.493 162 W N 0.677 121.972 121.300 -0.009 0.000 2.449 162 W HA 0.618 5.279 4.660 0.001 0.000 0.331 162 W C 0.638 177.146 176.519 -0.018 0.000 1.119 162 W CA 0.181 57.514 57.345 -0.020 0.000 1.240 162 W CB 2.060 31.510 29.460 -0.016 0.000 1.251 162 W HN 0.710 nan 8.180 nan 0.000 0.576 163 T N 2.854 117.535 114.554 0.211 0.000 2.843 163 T HA 0.532 4.883 4.350 0.001 0.000 0.302 163 T C -0.658 174.096 174.700 0.092 0.000 1.232 163 T CA -0.875 61.278 62.100 0.089 0.000 1.009 163 T CB 0.588 69.461 68.868 0.008 0.000 1.254 163 T HN 0.383 nan 8.240 nan 0.000 0.504 164 I N 1.309 121.859 120.570 -0.034 0.000 2.779 164 I HA 0.506 4.677 4.170 0.001 0.000 0.285 164 I C -0.383 175.793 176.117 0.098 0.000 1.134 164 I CA -0.555 60.707 61.300 -0.062 0.000 1.398 164 I CB 0.495 38.206 38.000 -0.482 0.000 1.404 164 I HN 0.666 nan 8.210 nan 0.000 0.587 165 Y N 0.000 120.369 120.300 0.115 0.000 2.660 165 Y HA 0.000 4.551 4.550 0.001 0.000 0.201 165 Y CA 0.000 58.179 58.100 0.131 0.000 1.940 165 Y CB 0.000 38.568 38.460 0.180 0.000 1.050 165 Y HN 0.000 nan 8.280 nan 0.000 0.758