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 3nim_1_F DATA FIRST_RESID 114 DATA SEQUENCE SVHKHTGRNC GRKFKIGEPL YRCHECGCDD TCVLCIHCFN PKDHVNHHVC DATA SEQUENCE TDICTEFTSG ICDCGDEEAW NSPLHCKAEE Q 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 114 S HA 0.000 nan 4.470 nan 0.000 0.327 114 S C 0.000 174.540 174.600 -0.101 0.000 1.055 114 S CA 0.000 58.183 58.200 -0.029 0.000 1.107 114 S CB 0.000 63.180 63.200 -0.033 0.000 0.593 115 V N 2.464 122.234 119.914 -0.240 0.000 2.453 115 V HA -0.221 3.899 4.120 0.000 0.000 0.252 115 V C 1.584 177.480 176.094 -0.329 0.000 1.068 115 V CA 2.469 64.562 62.300 -0.345 0.000 1.070 115 V CB -1.068 30.422 31.823 -0.555 0.000 0.664 115 V HN 0.581 nan 8.190 nan 0.000 0.461 116 H N -0.947 118.095 119.070 -0.047 0.000 2.553 116 H HA 0.220 4.776 4.556 -0.000 0.000 0.265 116 H C 1.206 176.591 175.328 0.095 0.000 0.964 116 H CA -0.158 55.882 56.048 -0.014 0.000 1.156 116 H CB 0.156 29.886 29.762 -0.053 0.000 1.411 116 H HN 0.355 nan 8.280 nan 0.000 0.558 117 K N 1.581 122.052 120.400 0.119 0.000 2.436 117 K HA -0.045 4.275 4.320 0.000 0.000 0.275 117 K C -0.303 176.355 176.600 0.097 0.000 0.999 117 K CA 0.092 56.413 56.287 0.057 0.000 0.980 117 K CB 0.235 32.733 32.500 -0.002 0.000 0.919 117 K HN 0.520 nan 8.250 nan 0.000 0.484 118 H N -0.472 118.617 119.070 0.033 0.000 3.074 118 H HA 0.212 4.768 4.556 0.001 0.000 0.227 118 H C -1.020 174.323 175.328 0.024 0.000 1.365 118 H CA -0.761 55.303 56.048 0.027 0.000 1.078 118 H CB -0.421 29.363 29.762 0.037 0.000 2.347 118 H HN 0.367 nan 8.280 nan 0.000 0.567 119 T N 0.063 114.551 114.554 -0.109 0.000 2.937 119 T HA 0.320 4.671 4.350 0.000 0.000 0.316 119 T C 1.670 176.373 174.700 0.006 0.000 1.079 119 T CA 1.011 63.062 62.100 -0.081 0.000 1.131 119 T CB 0.675 69.510 68.868 -0.055 0.000 1.000 119 T HN 1.113 nan 8.240 nan 0.000 0.549 120 G N 2.003 110.814 108.800 0.019 0.000 2.179 120 G HA2 -0.274 3.687 3.960 0.000 0.000 0.260 120 G HA3 -0.274 3.687 3.960 0.000 0.000 0.260 120 G C 0.122 175.065 174.900 0.071 0.000 0.977 120 G CA 0.539 45.663 45.100 0.040 0.000 0.641 120 G HN 1.113 nan 8.290 nan 0.000 0.533 121 R N -0.948 119.627 120.500 0.126 0.000 2.844 121 R HA 0.628 4.968 4.340 0.000 0.000 0.264 121 R C -0.252 176.194 176.300 0.244 0.000 1.077 121 R CA -0.546 55.640 56.100 0.143 0.000 0.953 121 R CB 0.123 30.486 30.300 0.106 0.000 1.272 121 R HN 0.240 nan 8.270 nan 0.000 0.447 122 N N -0.227 118.550 118.700 0.129 0.000 2.463 122 N HA 0.069 4.809 4.740 0.000 0.000 0.270 122 N C 0.356 175.713 175.510 -0.255 0.000 1.205 122 N CA -0.500 52.578 53.050 0.047 0.000 0.974 122 N CB 1.557 40.066 38.487 0.038 0.000 1.197 122 N HN 0.716 nan 8.380 nan 0.000 0.504 123 C N 0.485 119.454 119.300 -0.552 0.000 2.541 123 C HA 0.187 4.647 4.460 0.000 0.000 0.282 123 C C 1.937 176.763 174.990 -0.273 0.000 1.263 123 C CA 1.978 60.562 59.018 -0.723 0.000 1.709 123 C CB -1.878 25.542 27.740 -0.533 0.000 2.097 123 C HN 0.970 nan 8.230 nan 0.000 0.480 124 G N 0.583 109.291 108.800 -0.153 0.000 2.189 124 G HA2 -0.311 3.649 3.960 0.000 0.000 0.267 124 G HA3 -0.311 3.649 3.960 0.000 0.000 0.267 124 G C 0.430 175.257 174.900 -0.121 0.000 0.975 124 G CA 0.600 45.645 45.100 -0.093 0.000 0.644 124 G HN 0.940 nan 8.290 nan 0.000 0.537 125 R N 0.894 121.287 120.500 -0.179 0.000 2.502 125 R HA 0.250 4.590 4.340 0.000 0.000 0.292 125 R C 0.478 176.546 176.300 -0.387 0.000 0.998 125 R CA 0.107 56.064 56.100 -0.239 0.000 1.056 125 R CB 0.292 30.445 30.300 -0.244 0.000 0.939 125 R HN 0.226 nan 8.270 nan 0.000 0.411 126 K N 5.714 125.962 120.400 -0.253 0.000 2.248 126 K HA 0.101 4.421 4.320 0.000 0.000 0.281 126 K C -0.954 175.527 176.600 -0.198 0.000 1.054 126 K CA -0.378 55.797 56.287 -0.186 0.000 0.903 126 K CB 0.450 32.920 32.500 -0.050 0.000 1.077 126 K HN 0.350 nan 8.250 nan 0.000 0.474 127 F N 3.291 123.260 119.950 0.032 0.000 2.484 127 F HA 0.154 4.682 4.527 0.000 0.000 0.360 127 F C 0.922 176.729 175.800 0.012 0.000 1.101 127 F CA 0.071 58.086 58.000 0.026 0.000 1.251 127 F CB 0.507 39.517 39.000 0.017 0.000 1.132 127 F HN 0.251 nan 8.300 nan 0.000 0.570 128 K N 3.866 124.376 120.400 0.183 0.000 2.130 128 K HA 0.464 4.784 4.320 0.000 0.000 0.268 128 K C -0.234 176.418 176.600 0.086 0.000 0.983 128 K CA -0.977 55.370 56.287 0.101 0.000 0.893 128 K CB 1.458 33.999 32.500 0.068 0.000 1.066 128 K HN 0.587 nan 8.250 nan 0.000 0.450 129 I N -0.496 120.097 120.570 0.039 0.000 2.996 129 I HA -0.078 4.092 4.170 0.000 0.000 0.310 129 I C 0.897 177.022 176.117 0.013 0.000 1.225 129 I CA 0.874 62.180 61.300 0.010 0.000 1.442 129 I CB -0.444 37.544 38.000 -0.019 0.000 1.334 129 I HN 0.930 nan 8.210 nan 0.000 0.550 130 G N 3.269 112.068 108.800 -0.001 0.000 2.241 130 G HA2 -0.233 3.727 3.960 0.000 0.000 0.244 130 G HA3 -0.233 3.727 3.960 0.000 0.000 0.244 130 G C 0.081 174.980 174.900 -0.001 0.000 0.998 130 G CA 0.149 45.245 45.100 -0.006 0.000 0.621 130 G HN 0.827 nan 8.290 nan 0.000 0.519 131 E N 2.536 122.757 120.200 0.034 0.000 2.354 131 E HA 0.360 4.710 4.350 0.000 0.000 0.269 131 E C -2.242 174.344 176.600 -0.023 0.000 1.036 131 E CA -1.495 54.944 56.400 0.064 0.000 0.876 131 E CB 1.108 30.925 29.700 0.196 0.000 1.009 131 E HN 0.255 nan 8.360 nan 0.000 0.416 132 P HA 0.106 nan 4.420 nan 0.000 0.276 132 P C -1.015 176.104 177.300 -0.300 0.000 1.230 132 P CA -0.107 62.846 63.100 -0.244 0.000 0.776 132 P CB 0.614 32.152 31.700 -0.269 0.000 0.888 133 L N 4.186 125.086 121.223 -0.538 0.000 2.365 133 L HA 0.458 4.798 4.340 0.000 0.000 0.273 133 L C -0.209 176.366 176.870 -0.491 0.000 1.000 133 L CA -0.653 53.856 54.840 -0.552 0.000 0.819 133 L CB 1.159 42.761 42.059 -0.761 0.000 1.284 133 L HN 0.304 nan 8.230 nan 0.000 0.418 134 Y N 1.930 122.137 120.300 -0.155 0.000 2.352 134 Y HA 0.680 5.230 4.550 -0.000 0.000 0.339 134 Y C 0.117 176.020 175.900 0.005 0.000 0.992 134 Y CA -0.628 57.373 58.100 -0.165 0.000 1.100 134 Y CB 1.801 40.039 38.460 -0.369 0.000 1.192 134 Y HN 0.459 nan 8.280 nan 0.000 0.458 135 R N 2.658 123.234 120.500 0.126 0.000 2.599 135 R HA 0.696 5.036 4.340 0.000 0.000 0.295 135 R C -1.802 174.612 176.300 0.189 0.000 0.963 135 R CA -0.545 55.657 56.100 0.171 0.000 0.883 135 R CB 1.612 31.963 30.300 0.084 0.000 1.171 135 R HN 0.872 nan 8.270 nan 0.000 0.450 136 C N 4.203 123.641 119.300 0.229 0.000 2.319 136 C HA 0.319 4.779 4.460 0.000 0.000 0.323 136 C C 1.350 176.462 174.990 0.203 0.000 1.277 136 C CA -0.512 58.629 59.018 0.203 0.000 1.517 136 C CB 0.346 28.134 27.740 0.079 0.000 2.206 136 C HN 1.144 nan 8.230 nan 0.000 0.486 137 H N 2.235 121.385 119.070 0.133 0.000 2.321 137 H HA -0.088 4.469 4.556 0.000 0.000 0.300 137 H C 1.669 177.021 175.328 0.040 0.000 1.087 137 H CA 2.842 58.936 56.048 0.076 0.000 1.319 137 H CB 0.477 30.269 29.762 0.050 0.000 1.379 137 H HN 0.848 nan 8.280 nan 0.000 0.501 138 E N -0.670 119.599 120.200 0.114 0.000 2.051 138 E HA -0.138 4.212 4.350 0.000 0.000 0.192 138 E C 2.461 179.034 176.600 -0.046 0.000 0.991 138 E CA 1.580 57.941 56.400 -0.066 0.000 0.799 138 E CB -0.258 29.172 29.700 -0.450 0.000 0.748 138 E HN 0.477 nan 8.360 nan 0.000 0.449 139 C N 0.264 119.609 119.300 0.076 0.000 2.492 139 C HA 0.209 4.669 4.460 0.000 0.000 0.279 139 C C 1.581 176.821 174.990 0.416 0.000 1.335 139 C CA 0.021 59.215 59.018 0.294 0.000 1.734 139 C CB -1.066 26.942 27.740 0.448 0.000 2.027 139 C HN 0.382 nan 8.230 nan 0.000 0.496 140 G N -0.587 108.388 108.800 0.293 0.000 2.365 140 G HA2 0.265 4.225 3.960 0.000 0.000 0.249 140 G HA3 0.265 4.225 3.960 0.000 0.000 0.249 140 G C 0.755 175.548 174.900 -0.177 0.000 1.288 140 G CA -0.220 44.856 45.100 -0.040 0.000 0.887 140 G HN 0.484 nan 8.290 nan 0.000 0.524 141 C N 1.687 120.807 119.300 -0.301 0.000 2.453 141 C HA 0.045 4.505 4.460 0.000 0.000 0.277 141 C C 1.156 176.032 174.990 -0.191 0.000 1.262 141 C CA 0.797 59.687 59.018 -0.213 0.000 1.718 141 C CB -0.799 26.806 27.740 -0.225 0.000 2.031 141 C HN 0.776 nan 8.230 nan 0.000 0.480 142 D N -0.690 119.580 120.400 -0.218 0.000 2.525 142 D HA 0.207 4.847 4.640 0.000 0.000 0.249 142 D C 0.052 176.259 176.300 -0.155 0.000 1.072 142 D CA -0.561 53.343 54.000 -0.160 0.000 1.067 142 D CB 0.367 41.088 40.800 -0.133 0.000 1.282 142 D HN 0.101 nan 8.370 nan 0.000 0.587 143 D N -0.511 119.825 120.400 -0.105 0.000 2.349 143 D HA -0.049 4.591 4.640 0.000 0.000 0.224 143 D C 1.090 177.353 176.300 -0.061 0.000 1.029 143 D CA 0.715 54.673 54.000 -0.070 0.000 0.879 143 D CB 0.006 40.784 40.800 -0.037 0.000 0.906 143 D HN 0.438 nan 8.370 nan 0.000 0.528 144 T N -2.219 112.285 114.554 -0.082 0.000 3.086 144 T HA 0.066 4.416 4.350 0.000 0.000 0.250 144 T C 0.997 175.650 174.700 -0.079 0.000 1.074 144 T CA -0.348 61.713 62.100 -0.065 0.000 0.988 144 T CB -0.440 68.394 68.868 -0.057 0.000 0.988 144 T HN -0.031 nan 8.240 nan 0.000 0.530 145 C N 3.483 122.690 119.300 -0.154 0.000 2.482 145 C HA 0.735 5.195 4.460 0.000 0.000 0.378 145 C C 0.656 175.652 174.990 0.010 0.000 1.284 145 C CA -1.156 57.706 59.018 -0.260 0.000 1.826 145 C CB -0.723 26.577 27.740 -0.734 0.000 2.473 145 C HN 0.590 nan 8.230 nan 0.000 0.562 146 V N 3.066 123.107 119.914 0.211 0.000 3.102 146 V HA 0.829 4.949 4.120 0.000 0.000 0.312 146 V C -0.923 175.519 176.094 0.580 0.000 1.135 146 V CA -0.839 61.684 62.300 0.371 0.000 1.022 146 V CB 1.790 33.719 31.823 0.178 0.000 1.056 146 V HN 0.707 nan 8.190 nan 0.000 0.436 147 L N 2.251 123.790 121.223 0.526 0.000 2.370 147 L HA 0.752 5.092 4.340 0.000 0.000 0.266 147 L C 0.197 177.402 176.870 0.558 0.000 1.002 147 L CA -0.543 54.586 54.840 0.482 0.000 0.818 147 L CB 2.078 44.348 42.059 0.353 0.000 1.325 147 L HN 1.149 nan 8.230 nan 0.000 0.418 148 C N 0.301 119.881 119.300 0.467 0.000 2.347 148 C HA 0.415 4.875 4.460 0.000 0.000 0.366 148 C C 1.777 176.880 174.990 0.189 0.000 1.241 148 C CA -0.682 58.610 59.018 0.457 0.000 2.360 148 C CB 0.678 28.512 27.740 0.157 0.000 2.290 148 C HN 0.980 nan 8.230 nan 0.000 0.587 149 I N 0.870 121.465 120.570 0.042 0.000 2.493 149 I HA -0.144 4.026 4.170 0.000 0.000 0.254 149 I C 2.174 178.123 176.117 -0.280 0.000 1.160 149 I CA 1.280 62.475 61.300 -0.175 0.000 1.445 149 I CB -0.313 37.609 38.000 -0.130 0.000 1.086 149 I HN 0.732 nan 8.210 nan 0.000 0.433 150 H N -0.975 118.062 119.070 -0.055 0.000 2.535 150 H HA 0.028 4.584 4.556 -0.000 0.000 0.273 150 H C 2.176 177.503 175.328 -0.003 0.000 0.983 150 H CA 1.034 57.000 56.048 -0.136 0.000 1.238 150 H CB -0.072 29.424 29.762 -0.444 0.000 1.412 150 H HN 0.457 nan 8.280 nan 0.000 0.562 151 C N 0.078 119.450 119.300 0.119 0.000 2.535 151 C HA 0.110 4.570 4.460 0.000 0.000 0.310 151 C C 1.321 176.344 174.990 0.055 0.000 1.344 151 C CA -0.740 58.353 59.018 0.126 0.000 1.831 151 C CB -0.763 27.083 27.740 0.178 0.000 2.284 151 C HN 0.330 nan 8.230 nan 0.000 0.523 152 F N 3.632 123.506 119.950 -0.127 0.000 2.593 152 F HA 0.128 4.655 4.527 -0.000 0.000 0.393 152 F C 0.321 176.045 175.800 -0.127 0.000 1.037 152 F CA 0.519 58.401 58.000 -0.196 0.000 1.195 152 F CB 0.100 38.769 39.000 -0.551 0.000 1.034 152 F HN 0.196 nan 8.300 nan 0.000 0.552 153 N N 8.785 127.092 118.700 -0.656 0.000 2.546 153 N HA 0.293 5.033 4.740 0.000 0.000 0.238 153 N C -2.017 173.108 175.510 -0.642 0.000 0.984 153 N CA -2.350 50.412 53.050 -0.480 0.000 0.935 153 N CB 1.500 39.811 38.487 -0.292 0.000 1.122 153 N HN 0.249 nan 8.380 nan 0.000 0.510 154 P HA -0.197 nan 4.420 nan 0.000 0.217 154 P C 0.762 177.936 177.300 -0.209 0.000 1.158 154 P CA 1.859 64.849 63.100 -0.184 0.000 0.887 154 P CB 0.382 32.092 31.700 0.016 0.000 0.792 155 K N -0.962 119.315 120.400 -0.206 0.000 2.211 155 K HA -0.163 4.157 4.320 0.000 0.000 0.204 155 K C 1.551 177.983 176.600 -0.281 0.000 1.047 155 K CA 1.452 57.620 56.287 -0.199 0.000 0.935 155 K CB -0.542 31.858 32.500 -0.167 0.000 0.728 155 K HN 0.193 nan 8.250 nan 0.000 0.452 156 D N -0.208 119.933 120.400 -0.430 0.000 2.219 156 D HA -0.090 4.551 4.640 0.000 0.000 0.205 156 D C 0.856 176.664 176.300 -0.818 0.000 0.970 156 D CA 1.124 54.726 54.000 -0.662 0.000 0.851 156 D CB 0.119 40.292 40.800 -1.045 0.000 0.943 156 D HN 0.370 nan 8.370 nan 0.000 0.488 157 H N -0.748 118.166 119.070 -0.260 0.000 2.665 157 H HA 0.204 4.761 4.556 0.000 0.000 0.248 157 H C 1.603 176.828 175.328 -0.172 0.000 1.175 157 H CA -0.014 55.921 56.048 -0.189 0.000 0.952 157 H CB 0.449 30.224 29.762 0.021 0.000 1.883 157 H HN -0.069 nan 8.280 nan 0.000 0.623 158 V N 0.470 120.283 119.914 -0.170 0.000 2.295 158 V HA -0.230 3.890 4.120 0.000 0.000 0.246 158 V C 1.274 177.316 176.094 -0.088 0.000 1.049 158 V CA 1.826 64.073 62.300 -0.089 0.000 1.024 158 V CB -0.371 31.391 31.823 -0.103 0.000 0.648 158 V HN 0.321 nan 8.190 nan 0.000 0.447 159 N N -1.329 117.255 118.700 -0.193 0.000 2.313 159 N HA 0.151 4.891 4.740 0.000 0.000 0.207 159 N C 0.090 175.629 175.510 0.049 0.000 1.141 159 N CA 0.037 53.028 53.050 -0.098 0.000 0.830 159 N CB -0.107 38.333 38.487 -0.079 0.000 1.008 159 N HN 0.701 nan 8.380 nan 0.000 0.481 160 H N -1.553 117.569 119.070 0.086 0.000 2.737 160 H HA 0.325 4.881 4.556 0.000 0.000 0.358 160 H C -0.636 174.734 175.328 0.070 0.000 1.187 160 H CA -1.026 55.121 56.048 0.165 0.000 1.221 160 H CB 0.973 30.895 29.762 0.267 0.000 1.799 160 H HN 0.117 nan 8.280 nan 0.000 0.568 161 H N 0.665 119.903 119.070 0.279 0.000 2.761 161 H HA 0.265 4.821 4.556 0.000 0.000 0.284 161 H C -0.780 174.665 175.328 0.194 0.000 1.105 161 H CA -0.253 55.904 56.048 0.182 0.000 1.352 161 H CB 0.113 29.940 29.762 0.108 0.000 1.423 161 H HN 0.093 nan 8.280 nan 0.000 0.464 162 V N 3.575 123.627 119.914 0.229 0.000 2.555 162 V HA 0.328 4.448 4.120 0.000 0.000 0.302 162 V C -0.166 175.994 176.094 0.110 0.000 1.038 162 V CA -0.617 61.803 62.300 0.200 0.000 0.887 162 V CB 1.876 33.854 31.823 0.259 0.000 0.991 162 V HN 0.823 nan 8.190 nan 0.000 0.434 163 C N 2.699 122.039 119.300 0.066 0.000 2.455 163 C HA 0.667 5.127 4.460 0.000 0.000 0.320 163 C C 0.529 175.445 174.990 -0.123 0.000 1.226 163 C CA -0.512 58.498 59.018 -0.013 0.000 1.569 163 C CB 1.657 29.401 27.740 0.006 0.000 2.200 163 C HN 0.903 nan 8.230 nan 0.000 0.491 164 T N 2.430 116.860 114.554 -0.207 0.000 2.837 164 T HA 0.476 4.826 4.350 0.000 0.000 0.285 164 T C -0.626 173.902 174.700 -0.287 0.000 0.984 164 T CA 0.064 61.929 62.100 -0.392 0.000 1.049 164 T CB 1.092 69.682 68.868 -0.463 0.000 0.947 164 T HN 0.776 nan 8.240 nan 0.000 0.472 165 D N 0.964 121.163 120.400 -0.336 0.000 2.523 165 D HA 0.502 5.143 4.640 0.000 0.000 0.236 165 D C -1.063 175.078 176.300 -0.265 0.000 1.094 165 D CA -0.760 53.094 54.000 -0.243 0.000 0.942 165 D CB 1.208 41.889 40.800 -0.199 0.000 1.447 165 D HN 0.182 nan 8.370 nan 0.000 0.479 166 I N 1.467 121.926 120.570 -0.186 0.000 2.433 166 I HA 0.208 4.378 4.170 0.000 0.000 0.292 166 I C 0.336 176.374 176.117 -0.131 0.000 1.001 166 I CA -0.773 60.432 61.300 -0.158 0.000 1.119 166 I CB 1.279 39.214 38.000 -0.108 0.000 1.289 166 I HN 0.470 nan 8.210 nan 0.000 0.438 167 C N 6.697 125.922 119.300 -0.125 0.000 2.596 167 C HA 0.325 4.786 4.460 0.000 0.000 0.414 167 C C 1.211 176.176 174.990 -0.042 0.000 1.396 167 C CA 0.235 59.205 59.018 -0.081 0.000 1.698 167 C CB -0.938 26.797 27.740 -0.008 0.000 2.572 167 C HN 0.990 nan 8.230 nan 0.000 0.604 168 T N 1.656 116.192 114.554 -0.030 0.000 2.841 168 T HA 0.338 4.688 4.350 0.000 0.000 0.276 168 T C 0.961 175.614 174.700 -0.078 0.000 1.003 168 T CA -0.402 61.681 62.100 -0.028 0.000 0.995 168 T CB 0.910 69.795 68.868 0.028 0.000 1.260 168 T HN 0.737 nan 8.240 nan 0.000 0.581 169 E N -0.523 119.560 120.200 -0.196 0.000 2.171 169 E HA -0.104 4.246 4.350 0.000 0.000 0.197 169 E C 1.009 177.310 176.600 -0.499 0.000 0.997 169 E CA 1.543 57.678 56.400 -0.441 0.000 0.810 169 E CB -0.140 29.091 29.700 -0.782 0.000 0.738 169 E HN 0.690 nan 8.360 nan 0.000 0.467 170 F N -0.977 118.973 119.950 -0.001 0.000 2.514 170 F HA 0.112 4.640 4.527 0.003 0.000 0.281 170 F C 1.464 177.262 175.800 -0.004 0.000 1.060 170 F CA 0.140 58.139 58.000 -0.001 0.000 1.397 170 F CB -0.037 38.959 39.000 -0.007 0.000 1.129 170 F HN -0.300 nan 8.300 nan 0.000 0.620 171 T N 1.704 116.362 114.554 0.173 0.000 4.578 171 T HA 0.126 4.476 4.350 0.000 0.000 0.236 171 T C 0.117 174.838 174.700 0.036 0.000 1.038 171 T CA 0.315 62.458 62.100 0.071 0.000 1.067 171 T CB -0.748 68.134 68.868 0.024 0.000 1.390 171 T HN -0.072 nan 8.240 nan 0.000 1.076 172 S N 1.055 116.796 115.700 0.068 0.000 2.482 172 S HA 0.837 5.307 4.470 0.000 0.000 0.303 172 S C 0.397 175.068 174.600 0.119 0.000 1.091 172 S CA -0.679 57.572 58.200 0.086 0.000 1.057 172 S CB 1.809 65.049 63.200 0.065 0.000 1.031 172 S HN 0.787 nan 8.310 nan 0.000 0.485 173 G N 1.280 110.210 108.800 0.216 0.000 2.559 173 G HA2 0.595 4.555 3.960 0.000 0.000 0.291 173 G HA3 0.595 4.555 3.960 0.000 0.000 0.291 173 G C -1.607 173.509 174.900 0.361 0.000 1.424 173 G CA -0.728 44.529 45.100 0.262 0.000 0.786 173 G HN 0.852 nan 8.290 nan 0.000 0.485 174 I N -1.691 119.029 120.570 0.250 0.000 2.646 174 I HA 0.714 4.884 4.170 0.000 0.000 0.299 174 I C 0.062 176.294 176.117 0.190 0.000 1.036 174 I CA -1.043 60.319 61.300 0.103 0.000 1.074 174 I CB 1.953 39.964 38.000 0.018 0.000 1.258 174 I HN 0.674 nan 8.210 nan 0.000 0.430 175 C N 5.688 124.994 119.300 0.011 0.000 2.648 175 C HA 0.202 4.662 4.460 0.000 0.000 0.419 175 C C 1.143 176.234 174.990 0.169 0.000 1.352 175 C CA 0.020 59.133 59.018 0.158 0.000 1.816 175 C CB -0.542 27.191 27.740 -0.011 0.000 2.598 175 C HN 0.904 nan 8.230 nan 0.000 0.598 176 D N 3.192 123.783 120.400 0.319 0.000 2.340 176 D HA 0.055 4.695 4.640 0.000 0.000 0.217 176 D C 0.839 177.440 176.300 0.502 0.000 1.081 176 D CA 0.174 54.383 54.000 0.347 0.000 0.842 176 D CB -0.025 40.958 40.800 0.306 0.000 0.934 176 D HN 0.719 nan 8.370 nan 0.000 0.511 177 C N 0.803 120.316 119.300 0.355 0.000 2.596 177 C HA 0.302 4.762 4.460 0.000 0.000 0.414 177 C C 1.975 177.131 174.990 0.277 0.000 1.396 177 C CA 1.408 60.582 59.018 0.261 0.000 1.698 177 C CB -1.166 26.701 27.740 0.211 0.000 2.572 177 C HN 0.741 nan 8.230 nan 0.000 0.604 178 G N 4.780 113.749 108.800 0.282 0.000 2.184 178 G HA2 -0.225 3.736 3.960 0.000 0.000 0.264 178 G HA3 -0.225 3.736 3.960 0.000 0.000 0.264 178 G C -0.096 174.933 174.900 0.216 0.000 0.975 178 G CA 0.575 45.830 45.100 0.259 0.000 0.642 178 G HN 0.949 nan 8.290 nan 0.000 0.536 179 D N 0.802 121.359 120.400 0.262 0.000 2.479 179 D HA 0.424 5.064 4.640 0.000 0.000 0.218 179 D C 1.471 177.915 176.300 0.239 0.000 1.131 179 D CA -0.384 53.731 54.000 0.191 0.000 0.916 179 D CB 0.104 40.984 40.800 0.133 0.000 1.022 179 D HN 0.476 nan 8.370 nan 0.000 0.515 180 E N 1.740 122.054 120.200 0.189 0.000 2.204 180 E HA -0.223 4.127 4.350 0.000 0.000 0.195 180 E C 1.185 177.860 176.600 0.125 0.000 0.990 180 E CA 0.618 57.136 56.400 0.197 0.000 0.821 180 E CB 0.302 30.073 29.700 0.119 0.000 0.750 180 E HN 0.477 nan 8.360 nan 0.000 0.477 181 E N 0.873 121.102 120.200 0.047 0.000 2.209 181 E HA -0.157 4.193 4.350 0.000 0.000 0.196 181 E C 1.630 178.160 176.600 -0.118 0.000 0.993 181 E CA 1.215 57.602 56.400 -0.021 0.000 0.819 181 E CB -0.031 29.652 29.700 -0.027 0.000 0.745 181 E HN 0.247 nan 8.360 nan 0.000 0.477 182 A N -0.818 121.856 122.820 -0.242 0.000 2.218 182 A HA 0.126 4.446 4.320 0.000 0.000 0.209 182 A C -0.277 176.726 177.584 -0.968 0.000 1.168 182 A CA -0.029 51.621 52.037 -0.645 0.000 0.804 182 A CB -0.173 18.335 19.000 -0.819 0.000 0.834 182 A HN 0.271 nan 8.150 nan 0.000 0.482 183 W N -1.285 120.025 121.300 0.016 0.000 2.819 183 W HA 0.475 5.135 4.660 -0.001 0.000 0.337 183 W C 0.327 176.849 176.519 0.005 0.000 1.077 183 W CA -0.996 56.360 57.345 0.018 0.000 1.226 183 W CB 1.002 30.482 29.460 0.034 0.000 1.419 183 W HN -0.063 nan 8.180 nan 0.000 0.502 184 N N 0.468 119.307 118.700 0.233 0.000 2.424 184 N HA 0.032 4.772 4.740 0.000 0.000 0.178 184 N C -0.119 175.466 175.510 0.126 0.000 1.060 184 N CA 0.490 53.614 53.050 0.124 0.000 0.901 184 N CB 0.411 38.944 38.487 0.076 0.000 0.979 184 N HN 0.152 nan 8.380 nan 0.000 0.451 185 S N 0.909 116.711 115.700 0.170 0.000 2.599 185 S HA 0.481 4.951 4.470 0.000 0.000 0.294 185 S C -2.624 172.007 174.600 0.051 0.000 1.094 185 S CA -1.055 57.205 58.200 0.100 0.000 0.931 185 S CB 2.546 65.808 63.200 0.103 0.000 1.093 185 S HN 0.008 nan 8.310 nan 0.000 0.488 186 P HA 0.232 nan 4.420 nan 0.000 0.271 186 P C -1.061 176.013 177.300 -0.377 0.000 1.226 186 P CA -0.104 62.900 63.100 -0.160 0.000 0.765 186 P CB 0.249 31.856 31.700 -0.155 0.000 0.835 187 L N 4.185 125.157 121.223 -0.418 0.000 2.379 187 L HA 0.361 4.702 4.340 0.000 0.000 0.269 187 L C 0.873 177.340 176.870 -0.673 0.000 1.084 187 L CA -0.736 53.789 54.840 -0.526 0.000 0.802 187 L CB 0.677 42.448 42.059 -0.480 0.000 1.175 187 L HN 0.434 nan 8.230 nan 0.000 0.448 188 H N 0.918 119.874 119.070 -0.191 0.000 2.786 188 H HA 0.094 4.650 4.556 0.000 0.000 0.284 188 H C -0.544 174.695 175.328 -0.149 0.000 1.104 188 H CA -0.674 55.283 56.048 -0.151 0.000 1.339 188 H CB 1.368 31.042 29.762 -0.147 0.000 1.427 188 H HN 0.610 nan 8.280 nan 0.000 0.497 189 C N 4.200 123.470 119.300 -0.051 0.000 2.419 189 C HA -0.080 4.380 4.460 0.000 0.000 0.398 189 C C 2.261 177.236 174.990 -0.025 0.000 1.498 189 C CA 0.220 59.212 59.018 -0.042 0.000 1.494 189 C CB -0.672 27.014 27.740 -0.090 0.000 2.485 189 C HN 0.927 nan 8.230 nan 0.000 0.608 190 K N 3.929 124.319 120.400 -0.017 0.000 2.218 190 K HA -0.160 4.160 4.320 0.000 0.000 0.205 190 K C 1.851 178.466 176.600 0.025 0.000 1.046 190 K CA 1.804 58.087 56.287 -0.007 0.000 0.933 190 K CB -0.137 32.362 32.500 -0.002 0.000 0.728 190 K HN 0.895 nan 8.250 nan 0.000 0.454 191 A N 0.692 123.543 122.820 0.051 0.000 2.206 191 A HA -0.044 4.276 4.320 0.000 0.000 0.211 191 A C 1.481 179.074 177.584 0.015 0.000 1.158 191 A CA 0.714 52.796 52.037 0.074 0.000 0.761 191 A CB -0.073 19.014 19.000 0.145 0.000 0.801 191 A HN 0.269 nan 8.150 nan 0.000 0.473 192 E N 0.775 120.962 120.200 -0.021 0.000 2.299 192 E HA -0.036 4.314 4.350 0.000 0.000 0.193 192 E C -0.043 176.543 176.600 -0.023 0.000 0.998 192 E CA 0.200 56.578 56.400 -0.037 0.000 0.851 192 E CB -0.060 29.611 29.700 -0.050 0.000 0.795 192 E HN 0.719 nan 8.360 nan 0.000 0.492 193 E N 2.970 123.161 120.200 -0.016 0.000 2.328 193 E HA -0.037 4.314 4.350 0.000 0.000 0.265 193 E C 0.742 177.337 176.600 -0.008 0.000 1.057 193 E CA -0.073 56.316 56.400 -0.018 0.000 0.916 193 E CB 0.430 30.119 29.700 -0.018 0.000 0.993 193 E HN 0.144 nan 8.360 nan 0.000 0.446 194 Q N 0.000 119.792 119.800 -0.013 0.000 0.000 194 Q HA 0.000 4.340 4.340 0.000 0.000 0.000 194 Q CA 0.000 55.797 55.803 -0.009 0.000 0.000 194 Q CB 0.000 28.730 28.738 -0.014 0.000 0.000 194 Q HN 0.000 nan 8.270 nan 0.000 0.000