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 1fze_1_D DATA FIRST_RESID 115 DATA SEQUENCE LRSRIEVLKR KVIEKVQHIQ LLQKNVRAQL VDMKRLEVDI DIKIRSCRGS DATA SEQUENCE CSRALAREVD LKDYEDQQKQ LEQVIAKDLL 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 115 L HA 0.000 nan 4.340 nan 0.000 0.249 115 L C 0.000 176.870 176.870 0.001 0.000 1.165 115 L CA 0.000 54.840 54.840 0.001 0.000 0.813 115 L CB 0.000 42.059 42.059 0.001 0.000 0.961 116 R N -0.568 119.933 120.500 0.000 0.000 2.062 116 R HA 0.110 4.450 4.340 0.000 0.000 0.229 116 R C 1.972 178.272 176.300 0.000 0.000 1.128 116 R CA 1.438 57.538 56.100 0.000 0.000 0.960 116 R CB -0.221 30.079 30.300 0.000 0.000 0.855 116 R HN 0.385 nan 8.270 nan 0.000 0.432 117 S N 0.629 116.329 115.700 0.000 0.000 2.470 117 S HA -0.015 4.455 4.470 0.000 0.000 0.225 117 S C 1.056 175.656 174.600 0.001 0.000 1.006 117 S CA 0.255 58.455 58.200 0.001 0.000 0.934 117 S CB 0.107 63.307 63.200 0.001 0.000 0.778 117 S HN 0.091 nan 8.310 nan 0.000 0.517 118 R N 1.123 121.624 120.500 0.001 0.000 3.385 118 R HA 0.418 4.758 4.340 0.000 0.000 0.236 118 R C 0.848 177.149 176.300 0.002 0.000 1.663 118 R CA 0.327 56.428 56.100 0.002 0.000 1.444 118 R CB -0.520 29.781 30.300 0.002 0.000 1.218 118 R HN 0.544 nan 8.270 nan 0.000 0.575 119 I N -3.381 117.190 120.570 0.001 0.000 5.390 119 I HA -0.096 4.074 4.170 0.000 0.000 0.377 119 I C 1.187 177.304 176.117 0.001 0.000 1.000 119 I CA 0.149 61.450 61.300 0.001 0.000 1.665 119 I CB 0.262 38.263 38.000 0.001 0.000 2.407 119 I HN 0.159 nan 8.210 nan 0.000 0.791 120 E N 1.052 121.252 120.200 0.000 0.000 2.153 120 E HA -0.183 4.167 4.350 0.000 0.000 0.194 120 E C 1.856 178.455 176.600 -0.000 0.000 0.988 120 E CA 2.123 58.523 56.400 -0.000 0.000 0.811 120 E CB 0.222 29.922 29.700 -0.000 0.000 0.746 120 E HN 0.583 nan 8.360 nan 0.000 0.466 121 V N -0.927 118.987 119.914 0.001 0.000 3.052 121 V HA -0.045 4.075 4.120 0.000 0.000 0.254 121 V C 2.188 178.284 176.094 0.002 0.000 1.100 121 V CA 0.456 62.756 62.300 0.001 0.000 1.112 121 V CB -0.180 31.645 31.823 0.003 0.000 0.738 121 V HN 0.251 nan 8.190 nan 0.000 0.469 122 L N 1.227 122.452 121.223 0.002 0.000 1.988 122 L HA -0.136 4.204 4.340 0.000 0.000 0.207 122 L C 2.529 179.400 176.870 0.002 0.000 1.071 122 L CA 2.887 57.729 54.840 0.003 0.000 0.744 122 L CB -0.950 41.111 42.059 0.003 0.000 0.893 122 L HN 0.470 nan 8.230 nan 0.000 0.433 123 K N -0.305 120.095 120.400 -0.000 0.000 2.113 123 K HA -0.291 4.029 4.320 0.000 0.000 0.208 123 K C 2.212 178.809 176.600 -0.006 0.000 1.047 123 K CA 1.780 58.065 56.287 -0.003 0.000 0.928 123 K CB -0.078 32.420 32.500 -0.003 0.000 0.716 123 K HN 0.144 nan 8.250 nan 0.000 0.446 124 R N 1.231 121.728 120.500 -0.005 0.000 2.080 124 R HA -0.084 4.256 4.340 0.000 0.000 0.236 124 R C 1.890 178.185 176.300 -0.009 0.000 1.137 124 R CA 1.765 57.860 56.100 -0.008 0.000 0.943 124 R CB -0.138 30.159 30.300 -0.005 0.000 0.846 124 R HN 0.053 nan 8.270 nan 0.000 0.431 125 K N -0.086 120.313 120.400 -0.001 0.000 2.148 125 K HA -0.019 4.301 4.320 0.000 0.000 0.204 125 K C 2.058 178.661 176.600 0.005 0.000 1.050 125 K CA 1.124 57.414 56.287 0.006 0.000 0.942 125 K CB -0.426 32.083 32.500 0.015 0.000 0.724 125 K HN 0.120 nan 8.250 nan 0.000 0.446 126 V N 2.003 121.918 119.914 0.002 0.000 2.261 126 V HA -0.235 3.885 4.120 0.000 0.000 0.246 126 V C 2.353 178.439 176.094 -0.012 0.000 1.047 126 V CA 1.549 63.850 62.300 0.002 0.000 1.015 126 V CB -0.408 31.415 31.823 0.001 0.000 0.642 126 V HN 0.188 nan 8.190 nan 0.000 0.446 127 I N 0.033 120.589 120.570 -0.023 0.000 2.194 127 I HA -0.316 3.854 4.170 0.000 0.000 0.246 127 I C 2.594 178.663 176.117 -0.080 0.000 1.093 127 I CA 2.113 63.388 61.300 -0.041 0.000 1.355 127 I CB -0.479 37.499 38.000 -0.037 0.000 1.046 127 I HN 0.457 nan 8.210 nan 0.000 0.413 128 E N 1.274 121.423 120.200 -0.085 0.000 2.118 128 E HA -0.259 4.091 4.350 0.000 0.000 0.195 128 E C 2.028 178.466 176.600 -0.270 0.000 0.992 128 E CA 1.259 57.557 56.400 -0.169 0.000 0.804 128 E CB 0.202 29.862 29.700 -0.067 0.000 0.741 128 E HN 0.309 nan 8.360 nan 0.000 0.458 129 K N 0.113 120.480 120.400 -0.055 0.000 2.062 129 K HA -0.039 4.281 4.320 0.000 0.000 0.205 129 K C 2.212 178.817 176.600 0.009 0.000 1.051 129 K CA 0.782 57.109 56.287 0.067 0.000 0.941 129 K CB -0.562 31.987 32.500 0.082 0.000 0.719 129 K HN 0.110 nan 8.250 nan 0.000 0.440 130 V N 2.113 122.010 119.914 -0.028 0.000 2.594 130 V HA -0.227 3.893 4.120 0.000 0.000 0.253 130 V C 2.345 178.409 176.094 -0.050 0.000 1.069 130 V CA 1.569 63.855 62.300 -0.023 0.000 1.082 130 V CB -0.556 31.253 31.823 -0.024 0.000 0.680 130 V HN 0.356 nan 8.190 nan 0.000 0.469 131 Q N -1.140 118.582 119.800 -0.131 0.000 2.119 131 Q HA -0.161 4.179 4.340 0.000 0.000 0.201 131 Q C 2.297 178.214 176.000 -0.139 0.000 0.972 131 Q CA 1.330 57.034 55.803 -0.166 0.000 0.847 131 Q CB -0.164 28.423 28.738 -0.253 0.000 0.903 131 Q HN 0.708 nan 8.270 nan 0.000 0.433 132 H N 0.267 119.338 119.070 0.002 0.000 2.389 132 H HA -0.052 4.504 4.556 0.000 0.000 0.299 132 H C 2.097 177.426 175.328 0.002 0.000 1.081 132 H CA 1.014 57.063 56.048 0.002 0.000 1.345 132 H CB -0.071 29.692 29.762 0.002 0.000 1.393 132 H HN 0.252 nan 8.280 nan 0.000 0.520 133 I N 1.204 121.838 120.570 0.106 0.000 2.163 133 I HA -0.309 3.861 4.170 0.000 0.000 0.240 133 I C 2.697 178.836 176.117 0.037 0.000 1.081 133 I CA 1.512 62.849 61.300 0.061 0.000 1.353 133 I CB -0.273 37.752 38.000 0.041 0.000 1.054 133 I HN 0.234 nan 8.210 nan 0.000 0.407 134 Q N 1.194 121.005 119.800 0.019 0.000 2.197 134 Q HA -0.231 4.109 4.340 0.000 0.000 0.207 134 Q C 2.151 178.160 176.000 0.016 0.000 0.984 134 Q CA 1.764 57.573 55.803 0.010 0.000 0.869 134 Q CB -0.875 27.861 28.738 -0.004 0.000 0.906 134 Q HN 0.484 nan 8.270 nan 0.000 0.426 135 L N 0.140 121.379 121.223 0.026 0.000 2.027 135 L HA -0.048 4.292 4.340 0.000 0.000 0.206 135 L C 2.113 179.004 176.870 0.034 0.000 1.074 135 L CA 1.648 56.507 54.840 0.032 0.000 0.745 135 L CB -0.671 41.419 42.059 0.051 0.000 0.898 135 L HN 0.445 nan 8.230 nan 0.000 0.433 136 L N -0.118 121.131 121.223 0.042 0.000 2.079 136 L HA -0.279 4.061 4.340 0.000 0.000 0.210 136 L C 2.801 179.686 176.870 0.025 0.000 1.081 136 L CA 1.360 56.221 54.840 0.034 0.000 0.752 136 L CB -0.396 41.684 42.059 0.035 0.000 0.896 136 L HN 0.440 nan 8.230 nan 0.000 0.433 137 Q N -0.222 119.592 119.800 0.023 0.000 2.077 137 Q HA -0.233 4.107 4.340 0.000 0.000 0.206 137 Q C 2.223 178.234 176.000 0.018 0.000 0.989 137 Q CA 1.443 57.257 55.803 0.019 0.000 0.853 137 Q CB -0.104 28.644 28.738 0.016 0.000 0.907 137 Q HN 0.373 nan 8.270 nan 0.000 0.418 138 K N 0.706 121.117 120.400 0.018 0.000 2.063 138 K HA -0.105 4.215 4.320 0.000 0.000 0.208 138 K C 1.653 178.264 176.600 0.017 0.000 1.048 138 K CA 1.019 57.315 56.287 0.016 0.000 0.928 138 K CB -0.550 31.958 32.500 0.014 0.000 0.713 138 K HN 0.218 nan 8.250 nan 0.000 0.442 139 N N 0.852 119.563 118.700 0.019 0.000 2.166 139 N HA -0.110 4.630 4.740 0.000 0.000 0.186 139 N C 1.936 177.458 175.510 0.020 0.000 1.019 139 N CA 0.847 53.908 53.050 0.019 0.000 0.856 139 N CB -0.273 38.226 38.487 0.020 0.000 0.993 139 N HN -0.049 nan 8.380 nan 0.000 0.426 140 V N 1.235 121.162 119.914 0.022 0.000 2.379 140 V HA -0.147 3.973 4.120 0.000 0.000 0.245 140 V C 2.465 178.576 176.094 0.029 0.000 1.044 140 V CA 1.138 63.454 62.300 0.025 0.000 1.036 140 V CB -0.404 31.433 31.823 0.024 0.000 0.664 140 V HN 0.183 nan 8.190 nan 0.000 0.453 141 R N 1.681 122.196 120.500 0.025 0.000 2.136 141 R HA -0.246 4.094 4.340 0.000 0.000 0.242 141 R C 2.116 178.431 176.300 0.024 0.000 1.131 141 R CA 2.513 58.628 56.100 0.025 0.000 0.937 141 R CB -1.155 29.156 30.300 0.019 0.000 0.863 141 R HN 0.428 nan 8.270 nan 0.000 0.435 142 A N -0.088 122.744 122.820 0.019 0.000 1.898 142 A HA -0.192 4.128 4.320 0.000 0.000 0.216 142 A C 2.212 179.807 177.584 0.017 0.000 1.181 142 A CA 1.598 53.644 52.037 0.014 0.000 0.620 142 A CB -0.674 18.333 19.000 0.011 0.000 0.819 142 A HN 0.640 nan 8.150 nan 0.000 0.442 143 Q N -1.112 118.703 119.800 0.024 0.000 2.170 143 Q HA -0.159 4.181 4.340 0.000 0.000 0.203 143 Q C 1.941 177.969 176.000 0.046 0.000 0.976 143 Q CA 1.395 57.216 55.803 0.030 0.000 0.858 143 Q CB -0.172 28.585 28.738 0.032 0.000 0.907 143 Q HN 0.526 nan 8.270 nan 0.000 0.433 144 L N -0.297 120.960 121.223 0.057 0.000 2.027 144 L HA -0.151 4.189 4.340 0.000 0.000 0.206 144 L C 2.170 179.073 176.870 0.055 0.000 1.074 144 L CA 1.352 56.249 54.840 0.096 0.000 0.745 144 L CB -0.537 41.577 42.059 0.092 0.000 0.898 144 L HN 0.058 nan 8.230 nan 0.000 0.433 145 V N -0.481 119.445 119.914 0.021 0.000 2.407 145 V HA -0.277 3.843 4.120 0.000 0.000 0.248 145 V C 2.301 178.371 176.094 -0.040 0.000 1.055 145 V CA 1.848 64.139 62.300 -0.015 0.000 1.049 145 V CB -0.693 31.125 31.823 -0.008 0.000 0.662 145 V HN 0.483 nan 8.190 nan 0.000 0.455 146 D N -0.482 119.907 120.400 -0.018 0.000 2.117 146 D HA -0.164 4.476 4.640 0.000 0.000 0.197 146 D C 2.171 178.445 176.300 -0.042 0.000 0.987 146 D CA 1.314 55.300 54.000 -0.023 0.000 0.829 146 D CB -0.084 40.714 40.800 -0.003 0.000 0.961 146 D HN 0.149 nan 8.370 nan 0.000 0.460 147 M N 0.320 119.905 119.600 -0.026 0.000 2.086 147 M HA -0.115 4.365 4.480 0.000 0.000 0.261 147 M C 2.213 178.360 176.300 -0.254 0.000 1.067 147 M CA 1.194 56.474 55.300 -0.034 0.000 1.116 147 M CB -1.022 31.667 32.600 0.147 0.000 1.348 147 M HN 0.048 nan 8.290 nan 0.000 0.407 148 K N 0.175 120.324 120.400 -0.417 0.000 2.034 148 K HA -0.215 4.105 4.320 0.000 0.000 0.214 148 K C 2.116 178.505 176.600 -0.350 0.000 1.051 148 K CA 1.877 57.778 56.287 -0.642 0.000 0.931 148 K CB -0.052 32.217 32.500 -0.385 0.000 0.715 148 K HN 0.227 nan 8.250 nan 0.000 0.446 149 R N 0.405 120.787 120.500 -0.196 0.000 2.081 149 R HA -0.115 4.225 4.340 0.000 0.000 0.235 149 R C 2.508 178.748 176.300 -0.101 0.000 1.131 149 R CA 1.474 57.502 56.100 -0.121 0.000 0.960 149 R CB -0.403 29.850 30.300 -0.077 0.000 0.856 149 R HN 0.298 nan 8.270 nan 0.000 0.436 150 L N 0.761 121.927 121.223 -0.095 0.000 1.976 150 L HA -0.239 4.101 4.340 0.000 0.000 0.209 150 L C 2.494 179.328 176.870 -0.060 0.000 1.071 150 L CA 1.675 56.480 54.840 -0.058 0.000 0.746 150 L CB -0.313 41.725 42.059 -0.035 0.000 0.890 150 L HN 0.161 nan 8.230 nan 0.000 0.432 151 E N -0.357 119.787 120.200 -0.094 0.000 2.086 151 E HA -0.241 4.109 4.350 0.000 0.000 0.200 151 E C 1.881 178.446 176.600 -0.057 0.000 1.012 151 E CA 2.337 58.698 56.400 -0.065 0.000 0.812 151 E CB -0.345 29.267 29.700 -0.146 0.000 0.743 151 E HN 0.349 nan 8.360 nan 0.000 0.453 152 V N 0.706 120.564 119.914 -0.094 0.000 2.261 152 V HA -0.256 3.864 4.120 0.000 0.000 0.246 152 V C 2.220 178.290 176.094 -0.039 0.000 1.047 152 V CA 2.154 64.417 62.300 -0.063 0.000 1.015 152 V CB -0.929 30.849 31.823 -0.075 0.000 0.642 152 V HN 0.398 nan 8.190 nan 0.000 0.446 153 D N 0.224 120.599 120.400 -0.042 0.000 2.133 153 D HA -0.228 4.412 4.640 0.000 0.000 0.192 153 D C 1.900 178.190 176.300 -0.018 0.000 1.001 153 D CA 1.991 55.974 54.000 -0.028 0.000 0.844 153 D CB -0.223 40.561 40.800 -0.028 0.000 0.944 153 D HN 0.474 nan 8.370 nan 0.000 0.447 154 I N -0.075 120.486 120.570 -0.015 0.000 2.226 154 I HA -0.205 3.965 4.170 0.000 0.000 0.245 154 I C 2.119 178.234 176.117 -0.003 0.000 1.100 154 I CA 1.349 62.646 61.300 -0.006 0.000 1.374 154 I CB -0.469 37.531 38.000 0.000 0.000 1.057 154 I HN 0.094 nan 8.210 nan 0.000 0.413 155 D N 1.517 121.914 120.400 -0.004 0.000 2.133 155 D HA -0.207 4.433 4.640 0.000 0.000 0.195 155 D C 2.099 178.398 176.300 -0.003 0.000 0.997 155 D CA 1.626 55.625 54.000 -0.001 0.000 0.840 155 D CB -0.059 40.740 40.800 -0.001 0.000 0.947 155 D HN 0.327 nan 8.370 nan 0.000 0.452 156 I N -0.138 120.428 120.570 -0.007 0.000 2.252 156 I HA -0.199 3.971 4.170 0.000 0.000 0.245 156 I C 2.339 178.453 176.117 -0.004 0.000 1.102 156 I CA 0.745 62.041 61.300 -0.006 0.000 1.385 156 I CB -0.236 37.758 38.000 -0.010 0.000 1.064 156 I HN -0.026 nan 8.210 nan 0.000 0.414 157 K N 1.013 121.410 120.400 -0.005 0.000 2.063 157 K HA -0.105 4.215 4.320 0.000 0.000 0.208 157 K C 2.022 178.622 176.600 -0.001 0.000 1.048 157 K CA 1.530 57.815 56.287 -0.003 0.000 0.928 157 K CB -0.521 31.977 32.500 -0.003 0.000 0.713 157 K HN 0.378 nan 8.250 nan 0.000 0.442 158 I N 1.516 122.087 120.570 0.000 0.000 2.226 158 I HA -0.284 3.886 4.170 0.000 0.000 0.245 158 I C 2.645 178.763 176.117 0.001 0.000 1.100 158 I CA 1.280 62.581 61.300 0.002 0.000 1.374 158 I CB -0.335 37.667 38.000 0.004 0.000 1.057 158 I HN 0.225 nan 8.210 nan 0.000 0.413 159 R N 1.235 121.735 120.500 0.001 0.000 2.096 159 R HA -0.122 4.218 4.340 0.000 0.000 0.235 159 R C 2.209 178.510 176.300 0.000 0.000 1.127 159 R CA 1.729 57.830 56.100 0.001 0.000 0.968 159 R CB -1.018 29.282 30.300 0.000 0.000 0.861 159 R HN 0.374 nan 8.270 nan 0.000 0.440 160 S N -0.103 115.597 115.700 -0.001 0.000 2.507 160 S HA -0.102 4.368 4.470 0.000 0.000 0.235 160 S C 1.924 176.524 174.600 -0.000 0.000 0.988 160 S CA 0.714 58.913 58.200 -0.001 0.000 0.944 160 S CB -0.329 62.870 63.200 -0.002 0.000 0.762 160 S HN 0.507 nan 8.310 nan 0.000 0.526 161 C N 1.396 120.696 119.300 0.000 0.000 2.563 161 C HA 0.338 4.798 4.460 0.000 0.000 0.268 161 C C 2.776 177.767 174.990 0.001 0.000 1.365 161 C CA 0.132 59.151 59.018 0.000 0.000 1.754 161 C CB -1.388 26.353 27.740 0.001 0.000 1.932 161 C HN 0.751 nan 8.230 nan 0.000 0.536 162 R N 0.614 121.115 120.500 0.001 0.000 2.127 162 R HA -0.080 4.260 4.340 0.000 0.000 0.238 162 R C 1.721 178.022 176.300 0.001 0.000 1.134 162 R CA 1.773 57.874 56.100 0.001 0.000 0.975 162 R CB -0.499 29.802 30.300 0.001 0.000 0.865 162 R HN 0.542 nan 8.270 nan 0.000 0.447 163 G N -1.536 107.265 108.800 0.000 0.000 3.440 163 G HA2 0.104 4.064 3.960 0.000 0.000 0.263 163 G HA3 0.104 4.064 3.960 0.000 0.000 0.263 163 G C 0.115 175.015 174.900 0.000 0.000 1.236 163 G CA -0.035 45.065 45.100 0.000 0.000 0.927 163 G HN 0.316 nan 8.290 nan 0.000 0.530 164 S N -1.575 114.125 115.700 0.000 0.000 2.786 164 S HA 0.089 4.559 4.470 0.000 0.000 0.269 164 S C 0.606 175.206 174.600 0.001 0.000 1.040 164 S CA -0.159 58.041 58.200 0.000 0.000 1.099 164 S CB 0.494 63.694 63.200 0.000 0.000 0.936 164 S HN 0.332 nan 8.310 nan 0.000 0.450 165 C N 3.155 122.456 119.300 0.001 0.000 2.358 165 C HA 0.586 5.046 4.460 0.000 0.000 0.354 165 C C 2.369 177.360 174.990 0.001 0.000 1.183 165 C CA -0.128 58.891 59.018 0.001 0.000 2.150 165 C CB 1.126 28.867 27.740 0.001 0.000 2.361 165 C HN 0.677 nan 8.230 nan 0.000 0.535 166 S N 0.847 116.547 115.700 0.001 0.000 2.392 166 S HA -0.190 4.280 4.470 0.000 0.000 0.232 166 S C 0.691 175.291 174.600 0.001 0.000 1.041 166 S CA 1.340 59.540 58.200 0.001 0.000 1.026 166 S CB -0.057 63.144 63.200 0.001 0.000 0.845 166 S HN 0.849 nan 8.310 nan 0.000 0.465 167 R N -0.235 120.266 120.500 0.002 0.000 2.680 167 R HA 0.637 4.977 4.340 0.000 0.000 0.269 167 R C -1.596 174.706 176.300 0.002 0.000 1.026 167 R CA -0.178 55.923 56.100 0.002 0.000 0.889 167 R CB 1.596 31.898 30.300 0.002 0.000 1.241 167 R HN 0.288 nan 8.270 nan 0.000 0.463 168 A N 2.906 125.728 122.820 0.002 0.000 2.288 168 A HA 0.583 4.903 4.320 0.000 0.000 0.328 168 A C -1.081 176.505 177.584 0.003 0.000 1.123 168 A CA -0.756 51.282 52.037 0.003 0.000 0.861 168 A CB 1.040 20.041 19.000 0.003 0.000 1.272 168 A HN 0.646 nan 8.150 nan 0.000 0.490 169 L N 0.996 122.222 121.223 0.004 0.000 2.292 169 L HA 0.514 4.854 4.340 0.000 0.000 0.284 169 L C 0.776 177.650 176.870 0.006 0.000 1.065 169 L CA -0.391 54.452 54.840 0.005 0.000 0.806 169 L CB 1.444 43.507 42.059 0.006 0.000 1.175 169 L HN 0.768 nan 8.230 nan 0.000 0.431 170 A N 5.520 128.343 122.820 0.006 0.000 3.063 170 A HA 0.266 4.586 4.320 0.000 0.000 0.263 170 A C 0.192 177.781 177.584 0.008 0.000 1.736 170 A CA -0.470 51.571 52.037 0.006 0.000 1.408 170 A CB -0.771 18.233 19.000 0.005 0.000 1.108 170 A HN 0.767 nan 8.150 nan 0.000 0.621 171 R N -0.606 119.900 120.500 0.009 0.000 2.674 171 R HA 0.818 5.158 4.340 0.000 0.000 0.266 171 R C -0.892 175.417 176.300 0.014 0.000 1.016 171 R CA -0.604 55.503 56.100 0.012 0.000 1.062 171 R CB 0.684 30.993 30.300 0.014 0.000 1.142 171 R HN 0.218 nan 8.270 nan 0.000 0.517 172 E N 0.308 120.519 120.200 0.019 0.000 2.378 172 E HA 0.567 4.917 4.350 0.000 0.000 0.265 172 E C -1.252 175.368 176.600 0.033 0.000 0.932 172 E CA -1.071 55.342 56.400 0.022 0.000 0.795 172 E CB 2.332 32.043 29.700 0.019 0.000 1.296 172 E HN 0.344 nan 8.360 nan 0.000 0.438 173 V N 0.910 120.848 119.914 0.039 0.000 2.577 173 V HA 0.271 4.391 4.120 0.000 0.000 0.303 173 V C -0.930 175.209 176.094 0.075 0.000 1.042 173 V CA -0.804 61.534 62.300 0.063 0.000 0.872 173 V CB 1.914 33.767 31.823 0.049 0.000 0.998 173 V HN 0.672 nan 8.190 nan 0.000 0.423 174 D N 4.338 124.804 120.400 0.109 0.000 2.564 174 D HA 0.288 4.928 4.640 0.000 0.000 0.226 174 D C 1.125 177.531 176.300 0.178 0.000 1.149 174 D CA -0.159 53.900 54.000 0.098 0.000 0.994 174 D CB 0.902 41.730 40.800 0.046 0.000 1.029 174 D HN 0.494 nan 8.370 nan 0.000 0.517 175 L N 2.202 123.515 121.223 0.151 0.000 2.042 175 L HA -0.250 4.090 4.340 0.000 0.000 0.210 175 L C 2.616 179.583 176.870 0.162 0.000 1.076 175 L CA 0.943 55.885 54.840 0.171 0.000 0.749 175 L CB -0.406 41.699 42.059 0.076 0.000 0.893 175 L HN 0.231 nan 8.230 nan 0.000 0.432 176 K N 0.186 120.641 120.400 0.092 0.000 2.052 176 K HA -0.304 4.016 4.320 0.000 0.000 0.215 176 K C 1.615 178.243 176.600 0.047 0.000 1.053 176 K CA 2.377 58.698 56.287 0.057 0.000 0.934 176 K CB -1.082 31.437 32.500 0.032 0.000 0.717 176 K HN 0.334 nan 8.250 nan 0.000 0.450 177 D N -0.068 120.343 120.400 0.019 0.000 2.104 177 D HA -0.179 4.461 4.640 0.000 0.000 0.194 177 D C 2.009 178.273 176.300 -0.061 0.000 0.994 177 D CA 1.143 55.107 54.000 -0.061 0.000 0.830 177 D CB -0.139 40.568 40.800 -0.156 0.000 0.959 177 D HN 0.285 nan 8.370 nan 0.000 0.452 178 Y N 1.055 121.356 120.300 0.001 0.000 2.128 178 Y HA -0.126 4.424 4.550 0.000 0.000 0.284 178 Y C 2.444 178.344 175.900 0.001 0.000 1.154 178 Y CA 1.597 59.698 58.100 0.001 0.000 1.149 178 Y CB -0.367 38.094 38.460 0.001 0.000 0.976 178 Y HN 0.122 nan 8.280 nan 0.000 0.505 179 E N -0.215 120.083 120.200 0.164 0.000 2.153 179 E HA -0.203 4.147 4.350 0.000 0.000 0.194 179 E C 1.514 178.146 176.600 0.054 0.000 0.988 179 E CA 1.233 57.687 56.400 0.089 0.000 0.811 179 E CB -0.157 29.582 29.700 0.066 0.000 0.746 179 E HN 0.513 nan 8.360 nan 0.000 0.466 180 D N 0.864 121.286 120.400 0.037 0.000 2.077 180 D HA -0.159 4.481 4.640 0.000 0.000 0.193 180 D C 2.109 178.417 176.300 0.014 0.000 0.989 180 D CA 0.967 54.975 54.000 0.014 0.000 0.831 180 D CB -0.345 40.451 40.800 -0.007 0.000 0.979 180 D HN 0.081 nan 8.370 nan 0.000 0.449 181 Q N 0.769 120.574 119.800 0.007 0.000 2.112 181 Q HA -0.198 4.142 4.340 0.000 0.000 0.206 181 Q C 2.174 178.194 176.000 0.033 0.000 0.987 181 Q CA 1.285 57.093 55.803 0.010 0.000 0.858 181 Q CB -0.596 28.141 28.738 -0.002 0.000 0.905 181 Q HN 0.555 nan 8.270 nan 0.000 0.420 182 Q N 0.495 120.327 119.800 0.054 0.000 1.993 182 Q HA -0.185 4.155 4.340 0.000 0.000 0.202 182 Q C 2.192 178.211 176.000 0.031 0.000 0.984 182 Q CA 1.588 57.421 55.803 0.050 0.000 0.837 182 Q CB -0.170 28.602 28.738 0.058 0.000 0.902 182 Q HN 0.144 nan 8.270 nan 0.000 0.423 183 K N 1.195 121.611 120.400 0.027 0.000 1.991 183 K HA -0.216 4.104 4.320 0.000 0.000 0.212 183 K C 1.941 178.550 176.600 0.014 0.000 1.049 183 K CA 1.826 58.124 56.287 0.019 0.000 0.932 183 K CB -0.154 32.355 32.500 0.016 0.000 0.717 183 K HN 0.161 nan 8.250 nan 0.000 0.441 184 Q N -0.306 119.501 119.800 0.012 0.000 2.308 184 Q HA -0.166 4.174 4.340 0.000 0.000 0.209 184 Q C 1.842 177.848 176.000 0.009 0.000 0.985 184 Q CA 1.225 57.032 55.803 0.008 0.000 0.881 184 Q CB -0.149 28.591 28.738 0.003 0.000 0.917 184 Q HN 0.257 nan 8.270 nan 0.000 0.443 185 L N 0.255 121.486 121.223 0.013 0.000 2.130 185 L HA -0.028 4.312 4.340 0.000 0.000 0.200 185 L C 1.811 178.688 176.870 0.013 0.000 1.075 185 L CA 1.658 56.507 54.840 0.014 0.000 0.768 185 L CB -0.192 41.879 42.059 0.019 0.000 0.933 185 L HN -0.091 nan 8.230 nan 0.000 0.451 186 E N -0.089 120.119 120.200 0.013 0.000 2.219 186 E HA -0.288 4.062 4.350 0.000 0.000 0.198 186 E C 2.128 178.733 176.600 0.009 0.000 0.998 186 E CA 1.597 58.004 56.400 0.011 0.000 0.818 186 E CB -0.176 29.531 29.700 0.011 0.000 0.741 186 E HN 0.778 nan 8.360 nan 0.000 0.477 187 Q N -0.627 119.178 119.800 0.008 0.000 2.230 187 Q HA -0.052 4.288 4.340 0.000 0.000 0.202 187 Q C 1.874 177.878 176.000 0.006 0.000 0.963 187 Q CA 1.239 57.046 55.803 0.006 0.000 0.866 187 Q CB -0.047 28.695 28.738 0.006 0.000 0.931 187 Q HN 0.148 nan 8.270 nan 0.000 0.452 188 V N 1.487 121.405 119.914 0.007 0.000 2.719 188 V HA -0.045 4.075 4.120 0.000 0.000 0.252 188 V C 1.378 177.476 176.094 0.006 0.000 1.065 188 V CA 0.722 63.025 62.300 0.006 0.000 1.086 188 V CB -0.212 31.616 31.823 0.007 0.000 0.700 188 V HN 0.329 nan 8.190 nan 0.000 0.467 189 I N 0.639 121.213 120.570 0.007 0.000 2.389 189 I HA 0.314 4.484 4.170 0.000 0.000 0.295 189 I C 0.724 176.844 176.117 0.004 0.000 1.117 189 I CA 0.485 61.788 61.300 0.006 0.000 1.317 189 I CB 0.413 38.417 38.000 0.007 0.000 1.431 189 I HN 0.210 nan 8.210 nan 0.000 0.521 190 A N 6.309 129.131 122.820 0.003 0.000 1.713 190 A HA 0.373 4.693 4.320 0.000 0.000 0.164 190 A C 0.163 177.747 177.584 0.001 0.000 1.618 190 A CA -0.037 52.002 52.037 0.002 0.000 1.267 190 A CB 0.896 19.897 19.000 0.002 0.000 1.054 190 A HN 0.524 nan 8.150 nan 0.000 0.713 191 K N -0.510 119.891 120.400 0.000 0.000 2.578 191 K HA 0.404 4.724 4.320 0.000 0.000 0.269 191 K C -1.653 174.947 176.600 -0.001 0.000 0.941 191 K CA -0.192 56.095 56.287 -0.001 0.000 0.847 191 K CB 1.584 34.083 32.500 -0.001 0.000 1.397 191 K HN 0.163 nan 8.250 nan 0.000 0.422 192 D N 1.835 122.233 120.400 -0.003 0.000 2.526 192 D HA 0.273 4.913 4.640 0.000 0.000 0.293 192 D C -0.350 175.947 176.300 -0.004 0.000 1.081 192 D CA 0.359 54.358 54.000 -0.003 0.000 0.924 192 D CB 0.933 41.731 40.800 -0.003 0.000 1.498 192 D HN 0.334 nan 8.370 nan 0.000 0.497 193 L N 1.629 122.849 121.223 -0.006 0.000 2.562 193 L HA 0.293 4.633 4.340 0.000 0.000 0.266 193 L C -0.589 176.277 176.870 -0.007 0.000 0.949 193 L CA -0.477 54.359 54.840 -0.007 0.000 0.879 193 L CB 3.126 45.179 42.059 -0.009 0.000 1.278 193 L HN -0.084 nan 8.230 nan 0.000 0.404 194 L N 0.000 121.220 121.223 -0.006 0.000 2.949 194 L HA 0.000 4.340 4.340 0.000 0.000 0.249 194 L CA 0.000 54.837 54.840 -0.005 0.000 0.813 194 L CB 0.000 42.057 42.059 -0.004 0.000 0.961 194 L HN 0.000 nan 8.230 nan 0.000 0.502