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 1flt_1_X DATA FIRST_RESID 132 DATA SEQUENCE GRPFVEMYSE IPEIIHMTEG RELVIPcRVT SPNITVTLKK FPLDTLIPDG DATA SEQUENCE KRIIWDSRKG FIISNATYKE IGLLTcEATV NGHLYKTNYL THRQT 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 132 G HA2 0.000 nan 3.960 nan 0.000 0.244 132 G HA3 0.000 3.955 3.960 -0.008 0.000 0.244 132 G C 0.000 174.559 174.900 -0.568 0.000 0.946 132 G CA 0.000 45.004 45.100 -0.160 0.000 0.502 133 R N 2.660 122.715 120.500 -0.742 0.000 2.296 133 R HA 0.399 4.734 4.340 -0.008 0.000 0.323 133 R C -1.200 174.752 176.300 -0.581 0.000 1.067 133 R CA -0.717 54.701 56.100 -1.138 0.000 0.946 133 R CB 1.064 31.015 30.300 -0.582 0.000 0.991 133 R HN 0.194 nan 8.270 nan 0.000 0.448 134 P HA -0.045 nan 4.420 nan 0.000 0.231 134 P C -0.506 176.584 177.300 -0.349 0.000 1.168 134 P CA 0.484 63.320 63.100 -0.439 0.000 0.779 134 P CB 0.197 31.602 31.700 -0.493 0.000 0.844 135 F N -0.031 119.882 119.950 -0.062 0.000 2.456 135 F HA 0.030 4.553 4.527 -0.007 0.000 0.358 135 F C 2.021 177.826 175.800 0.008 0.000 1.095 135 F CA -0.409 57.606 58.000 0.025 0.000 1.216 135 F CB 0.330 39.375 39.000 0.074 0.000 1.125 135 F HN -0.354 nan 8.300 nan 0.000 0.549 136 V N 0.950 120.993 119.914 0.215 0.000 2.407 136 V HA -0.202 3.913 4.120 -0.008 0.000 0.248 136 V C 0.839 177.002 176.094 0.115 0.000 1.055 136 V CA 1.515 63.886 62.300 0.117 0.000 1.049 136 V CB -0.632 31.245 31.823 0.089 0.000 0.662 136 V HN 0.598 nan 8.190 nan 0.000 0.455 137 E N 0.019 120.309 120.200 0.150 0.000 2.319 137 E HA 0.467 4.812 4.350 -0.008 0.000 0.268 137 E C 0.093 176.759 176.600 0.110 0.000 1.050 137 E CA -0.315 56.147 56.400 0.103 0.000 0.878 137 E CB 0.844 30.596 29.700 0.088 0.000 1.066 137 E HN 0.451 nan 8.360 nan 0.000 0.406 138 M N 0.895 120.538 119.600 0.071 0.000 2.227 138 M HA 0.352 4.827 4.480 -0.008 0.000 0.316 138 M C -0.252 176.091 176.300 0.072 0.000 1.144 138 M CA -0.703 54.650 55.300 0.088 0.000 1.121 138 M CB 0.434 33.072 32.600 0.063 0.000 1.440 138 M HN 0.481 nan 8.290 nan 0.000 0.473 139 Y N 0.793 121.108 120.300 0.025 0.000 2.397 139 Y HA 0.347 4.892 4.550 -0.008 0.000 0.335 139 Y C -0.374 175.505 175.900 -0.035 0.000 1.213 139 Y CA 0.440 58.534 58.100 -0.011 0.000 1.391 139 Y CB 0.852 39.335 38.460 0.038 0.000 1.293 139 Y HN 0.837 nan 8.280 nan 0.000 0.557 140 S N 4.399 119.509 115.700 -0.983 0.000 2.594 140 S HA 0.174 4.639 4.470 -0.008 0.000 0.296 140 S C 0.493 174.521 174.600 -0.952 0.000 1.124 140 S CA -0.384 57.406 58.200 -0.682 0.000 1.011 140 S CB 0.999 63.949 63.200 -0.416 0.000 1.016 140 S HN 0.931 nan 8.310 nan 0.000 0.485 141 E N 4.242 124.179 120.200 -0.439 0.000 2.150 141 E HA -0.062 4.284 4.350 -0.008 0.000 0.193 141 E C 0.012 176.507 176.600 -0.175 0.000 0.985 141 E CA 0.851 57.143 56.400 -0.179 0.000 0.814 141 E CB 0.075 29.792 29.700 0.029 0.000 0.752 141 E HN 0.582 nan 8.360 nan 0.000 0.466 142 I N 3.315 123.772 120.570 -0.189 0.000 2.321 142 I HA 0.302 4.467 4.170 -0.008 0.000 0.291 142 I C -2.268 173.723 176.117 -0.210 0.000 0.998 142 I CA -2.979 58.229 61.300 -0.154 0.000 1.227 142 I CB 0.654 38.587 38.000 -0.111 0.000 1.368 142 I HN -0.069 nan 8.210 nan 0.000 0.466 143 P HA 0.067 nan 4.420 nan 0.000 0.268 143 P C -0.027 177.164 177.300 -0.181 0.000 1.205 143 P CA -0.168 62.790 63.100 -0.236 0.000 0.771 143 P CB 0.683 32.277 31.700 -0.176 0.000 0.858 144 E N 2.821 122.897 120.200 -0.207 0.000 2.392 144 E HA 0.091 4.436 4.350 -0.008 0.000 0.264 144 E C -0.347 176.257 176.600 0.006 0.000 1.024 144 E CA -0.435 55.920 56.400 -0.075 0.000 0.903 144 E CB 0.339 30.029 29.700 -0.016 0.000 0.963 144 E HN 0.264 nan 8.360 nan 0.000 0.432 145 I N 5.561 126.114 120.570 -0.028 0.000 2.395 145 I HA 0.192 4.357 4.170 -0.008 0.000 0.289 145 I C 0.200 176.265 176.117 -0.087 0.000 1.023 145 I CA -0.315 60.931 61.300 -0.090 0.000 1.350 145 I CB 0.852 38.728 38.000 -0.208 0.000 1.409 145 I HN 0.549 nan 8.210 nan 0.000 0.507 146 I N 6.195 126.716 120.570 -0.082 0.000 2.382 146 I HA 0.202 4.367 4.170 -0.008 0.000 0.286 146 I C -0.400 175.655 176.117 -0.103 0.000 1.002 146 I CA -0.673 60.595 61.300 -0.053 0.000 1.135 146 I CB 1.070 39.064 38.000 -0.010 0.000 1.288 146 I HN 0.465 nan 8.210 nan 0.000 0.448 147 H N 6.738 125.856 119.070 0.079 0.000 2.767 147 H HA 0.430 4.981 4.556 -0.009 0.000 0.316 147 H C -0.027 175.330 175.328 0.048 0.000 1.059 147 H CA -0.180 55.922 56.048 0.090 0.000 1.461 147 H CB 0.804 30.614 29.762 0.080 0.000 1.475 147 H HN 0.519 nan 8.280 nan 0.000 0.531 148 M N 0.745 120.418 119.600 0.121 0.000 2.662 148 M HA 0.659 5.134 4.480 -0.008 0.000 0.310 148 M C -1.100 175.228 176.300 0.046 0.000 1.204 148 M CA -0.537 54.801 55.300 0.064 0.000 0.891 148 M CB 2.315 34.934 32.600 0.032 0.000 1.732 148 M HN 0.292 nan 8.290 nan 0.000 0.467 149 T N 0.813 115.386 114.554 0.032 0.000 2.881 149 T HA 0.348 4.693 4.350 -0.008 0.000 0.291 149 T C -0.971 173.739 174.700 0.017 0.000 0.990 149 T CA -0.678 61.435 62.100 0.021 0.000 0.976 149 T CB 1.230 70.110 68.868 0.021 0.000 0.970 149 T HN 0.766 nan 8.240 nan 0.000 0.438 150 E N 1.071 121.282 120.200 0.018 0.000 2.442 150 E HA 0.354 4.699 4.350 -0.008 0.000 0.262 150 E C 1.263 177.873 176.600 0.017 0.000 1.004 150 E CA 0.835 57.248 56.400 0.021 0.000 0.928 150 E CB 0.307 30.030 29.700 0.039 0.000 0.937 150 E HN 0.997 nan 8.360 nan 0.000 0.446 151 G N 2.702 111.509 108.800 0.012 0.000 2.176 151 G HA2 -0.300 3.655 3.960 -0.008 0.000 0.253 151 G HA3 -0.300 3.655 3.960 -0.008 0.000 0.253 151 G C 0.211 175.116 174.900 0.008 0.000 0.979 151 G CA 0.110 45.216 45.100 0.010 0.000 0.641 151 G HN 0.461 nan 8.290 nan 0.000 0.530 152 R N 0.136 120.641 120.500 0.008 0.000 2.919 152 R HA 0.561 4.896 4.340 -0.008 0.000 0.260 152 R C -0.057 176.247 176.300 0.007 0.000 1.067 152 R CA -0.861 55.243 56.100 0.008 0.000 1.003 152 R CB 1.284 31.590 30.300 0.010 0.000 1.192 152 R HN 0.288 nan 8.270 nan 0.000 0.488 153 E N 1.468 121.672 120.200 0.007 0.000 2.413 153 E HA 0.017 4.363 4.350 -0.008 0.000 0.263 153 E C -1.217 175.388 176.600 0.009 0.000 1.015 153 E CA -0.105 56.300 56.400 0.008 0.000 0.916 153 E CB 0.625 30.329 29.700 0.006 0.000 0.947 153 E HN 0.192 nan 8.360 nan 0.000 0.440 154 L N 5.258 126.486 121.223 0.009 0.000 2.356 154 L HA 0.376 4.711 4.340 -0.008 0.000 0.277 154 L C -1.566 175.308 176.870 0.006 0.000 0.996 154 L CA -0.731 54.112 54.840 0.006 0.000 0.822 154 L CB 1.855 43.915 42.059 0.001 0.000 1.256 154 L HN 0.302 nan 8.230 nan 0.000 0.413 155 V N 6.370 126.279 119.914 -0.010 0.000 2.384 155 V HA 0.472 4.587 4.120 -0.008 0.000 0.287 155 V C -0.217 175.829 176.094 -0.079 0.000 1.020 155 V CA -0.535 61.755 62.300 -0.017 0.000 0.850 155 V CB 1.589 33.397 31.823 -0.025 0.000 0.987 155 V HN 0.505 nan 8.190 nan 0.000 0.436 156 I N 7.882 128.414 120.570 -0.062 0.000 2.307 156 I HA 0.308 4.473 4.170 -0.008 0.000 0.287 156 I C -1.795 174.224 176.117 -0.162 0.000 1.054 156 I CA -2.713 58.437 61.300 -0.250 0.000 1.218 156 I CB 1.388 39.345 38.000 -0.072 0.000 1.398 156 I HN 0.442 nan 8.210 nan 0.000 0.475 157 P HA 0.042 nan 4.420 nan 0.000 0.246 157 P C 0.462 177.810 177.300 0.079 0.000 1.686 157 P CA -0.155 62.896 63.100 -0.081 0.000 0.867 157 P CB -0.717 30.945 31.700 -0.064 0.000 1.733 158 c N 0.113 118.826 118.600 0.188 0.000 2.700 158 c HA 0.469 5.034 4.570 -0.008 0.000 0.529 158 c C 1.042 175.406 174.090 0.458 0.000 1.093 158 c CA -1.413 55.102 56.329 0.310 0.000 1.320 158 c CB -1.931 40.733 42.510 0.258 0.000 1.478 158 c HN 0.271 nan 8.230 nan 0.000 0.598 159 R N 1.095 121.754 120.500 0.264 0.000 2.694 159 R HA 0.614 4.949 4.340 -0.008 0.000 0.268 159 R C -0.061 176.412 176.300 0.289 0.000 1.061 159 R CA -0.209 55.986 56.100 0.157 0.000 1.133 159 R CB 0.236 30.550 30.300 0.025 0.000 1.020 159 R HN 0.584 nan 8.270 nan 0.000 0.475 160 V N -2.027 118.001 119.914 0.191 0.000 3.113 160 V HA 0.406 4.521 4.120 -0.008 0.000 0.316 160 V C 1.093 177.207 176.094 0.033 0.000 1.125 160 V CA -0.464 61.907 62.300 0.118 0.000 1.026 160 V CB 1.732 33.605 31.823 0.083 0.000 1.080 160 V HN 0.969 nan 8.190 nan 0.000 0.444 161 T N -2.227 112.320 114.554 -0.011 0.000 3.160 161 T HA 0.204 4.549 4.350 -0.008 0.000 0.257 161 T C 0.667 175.356 174.700 -0.019 0.000 1.147 161 T CA 0.832 62.920 62.100 -0.020 0.000 1.064 161 T CB -0.232 68.613 68.868 -0.038 0.000 0.949 161 T HN 1.128 nan 8.240 nan 0.000 0.526 162 S N 1.024 116.721 115.700 -0.006 0.000 2.533 162 S HA 0.506 4.971 4.470 -0.008 0.000 0.271 162 S C -2.485 172.139 174.600 0.040 0.000 1.143 162 S CA -1.280 56.923 58.200 0.004 0.000 0.891 162 S CB 2.152 65.348 63.200 -0.007 0.000 1.105 162 S HN -0.066 nan 8.310 nan 0.000 0.468 163 P HA 0.030 nan 4.420 nan 0.000 0.233 163 P C 0.115 177.476 177.300 0.101 0.000 1.167 163 P CA 0.695 63.840 63.100 0.075 0.000 0.770 163 P CB -0.638 31.080 31.700 0.030 0.000 0.837 164 N N -0.657 118.077 118.700 0.057 0.000 2.295 164 N HA 0.109 4.844 4.740 -0.008 0.000 0.221 164 N C 0.081 175.609 175.510 0.029 0.000 1.129 164 N CA -0.301 52.776 53.050 0.045 0.000 0.836 164 N CB -0.075 38.427 38.487 0.024 0.000 1.040 164 N HN -0.038 nan 8.380 nan 0.000 0.494 165 I N 1.242 121.834 120.570 0.038 0.000 2.396 165 I HA 0.137 4.302 4.170 -0.008 0.000 0.292 165 I C 0.294 176.396 176.117 -0.026 0.000 0.999 165 I CA -0.369 60.926 61.300 -0.008 0.000 1.310 165 I CB 1.135 39.111 38.000 -0.041 0.000 1.404 165 I HN 0.061 nan 8.210 nan 0.000 0.496 166 T N 6.231 120.750 114.554 -0.058 0.000 2.728 166 T HA 0.430 4.775 4.350 -0.008 0.000 0.296 166 T C 0.112 174.722 174.700 -0.151 0.000 0.940 166 T CA -0.312 61.724 62.100 -0.107 0.000 1.013 166 T CB 0.680 69.511 68.868 -0.062 0.000 0.912 166 T HN 0.256 nan 8.240 nan 0.000 0.484 167 V N 4.065 123.783 119.914 -0.328 0.000 2.513 167 V HA 0.508 4.623 4.120 -0.008 0.000 0.299 167 V C 0.443 176.471 176.094 -0.110 0.000 1.035 167 V CA -0.825 61.330 62.300 -0.243 0.000 0.889 167 V CB 1.997 33.552 31.823 -0.448 0.000 0.988 167 V HN 0.840 nan 8.190 nan 0.000 0.440 168 T N 5.319 119.917 114.554 0.074 0.000 2.859 168 T HA 0.639 4.984 4.350 -0.008 0.000 0.281 168 T C -0.780 173.937 174.700 0.028 0.000 1.005 168 T CA -0.294 61.845 62.100 0.065 0.000 1.025 168 T CB 1.498 70.385 68.868 0.033 0.000 0.977 168 T HN 0.445 nan 8.240 nan 0.000 0.458 169 L N 3.689 124.771 121.223 -0.235 0.000 2.325 169 L HA 0.619 4.954 4.340 -0.008 0.000 0.281 169 L C -0.757 175.974 176.870 -0.232 0.000 1.004 169 L CA -0.190 54.375 54.840 -0.458 0.000 0.823 169 L CB 0.711 42.008 42.059 -1.270 0.000 1.236 169 L HN 0.518 nan 8.230 nan 0.000 0.415 170 K N 4.098 124.431 120.400 -0.112 0.000 2.385 170 K HA 0.556 4.871 4.320 -0.008 0.000 0.248 170 K C -1.186 175.407 176.600 -0.011 0.000 0.955 170 K CA -1.113 55.145 56.287 -0.049 0.000 0.816 170 K CB 2.283 34.786 32.500 0.005 0.000 1.250 170 K HN 0.291 nan 8.250 nan 0.000 0.434 171 K N 2.404 122.804 120.400 -0.000 0.000 2.323 171 K HA 0.283 4.598 4.320 -0.008 0.000 0.259 171 K C -1.180 175.467 176.600 0.078 0.000 0.947 171 K CA -0.630 55.682 56.287 0.042 0.000 0.819 171 K CB 0.954 33.459 32.500 0.008 0.000 1.109 171 K HN 0.490 nan 8.250 nan 0.000 0.429 172 F N 6.168 126.118 119.950 -0.001 0.000 2.471 172 F HA 0.160 4.681 4.527 -0.010 0.000 0.353 172 F C -1.104 174.699 175.800 0.006 0.000 1.113 172 F CA -1.192 56.811 58.000 0.004 0.000 1.262 172 F CB 0.893 39.899 39.000 0.009 0.000 1.146 172 F HN 0.521 nan 8.300 nan 0.000 0.578 173 P HA -0.006 nan 4.420 nan 0.000 0.222 173 P C 0.608 177.585 177.300 -0.539 0.000 1.157 173 P CA 0.940 63.212 63.100 -1.380 0.000 0.816 173 P CB 0.780 31.678 31.700 -1.336 0.000 0.813 174 L N -0.502 120.548 121.223 -0.288 0.000 3.298 174 L HA 0.295 4.630 4.340 -0.008 0.000 0.296 174 L C -0.309 176.507 176.870 -0.090 0.000 1.237 174 L CA 0.163 54.909 54.840 -0.157 0.000 1.038 174 L CB 0.126 42.102 42.059 -0.139 0.000 1.423 174 L HN -0.118 nan 8.230 nan 0.000 0.605 175 D N 0.598 120.951 120.400 -0.078 0.000 2.313 175 D HA 0.355 4.990 4.640 -0.008 0.000 0.247 175 D C 0.236 176.507 176.300 -0.048 0.000 1.094 175 D CA 0.405 54.373 54.000 -0.054 0.000 0.925 175 D CB 1.770 42.541 40.800 -0.048 0.000 1.188 175 D HN -0.116 nan 8.370 nan 0.000 0.430 176 T N 1.419 115.943 114.554 -0.050 0.000 2.841 176 T HA 0.446 4.791 4.350 -0.008 0.000 0.283 176 T C -0.424 174.233 174.700 -0.071 0.000 1.000 176 T CA -0.606 61.458 62.100 -0.059 0.000 0.977 176 T CB 0.932 69.774 68.868 -0.044 0.000 0.979 176 T HN 0.006 nan 8.240 nan 0.000 0.446 177 L N 3.893 125.049 121.223 -0.112 0.000 2.276 177 L HA 0.539 4.874 4.340 -0.008 0.000 0.286 177 L C -0.322 176.491 176.870 -0.095 0.000 1.024 177 L CA -0.155 54.617 54.840 -0.112 0.000 0.826 177 L CB 0.731 42.690 42.059 -0.166 0.000 1.211 177 L HN 0.591 nan 8.230 nan 0.000 0.422 178 I N 5.276 125.831 120.570 -0.026 0.000 2.331 178 I HA 0.347 4.512 4.170 -0.008 0.000 0.292 178 I C -1.895 174.269 176.117 0.078 0.000 0.998 178 I CA -1.776 59.539 61.300 0.025 0.000 1.267 178 I CB 1.375 39.385 38.000 0.017 0.000 1.386 178 I HN 0.400 nan 8.210 nan 0.000 0.476 179 P HA 0.074 nan 4.420 nan 0.000 0.271 179 P C -0.485 176.887 177.300 0.121 0.000 1.216 179 P CA -0.020 63.196 63.100 0.193 0.000 0.771 179 P CB 0.510 32.383 31.700 0.287 0.000 0.864 180 D N 1.164 121.625 120.400 0.101 0.000 2.527 180 D HA 0.124 4.759 4.640 -0.008 0.000 0.224 180 D C 1.257 177.596 176.300 0.066 0.000 1.217 180 D CA 0.063 54.105 54.000 0.069 0.000 0.819 180 D CB -0.390 40.439 40.800 0.049 0.000 1.061 180 D HN 0.527 nan 8.370 nan 0.000 0.515 181 G N 0.710 109.559 108.800 0.082 0.000 2.189 181 G HA2 -0.367 3.588 3.960 -0.008 0.000 0.267 181 G HA3 -0.367 3.588 3.960 -0.008 0.000 0.267 181 G C 1.047 175.976 174.900 0.048 0.000 0.975 181 G CA 1.006 46.146 45.100 0.065 0.000 0.644 181 G HN 0.416 nan 8.290 nan 0.000 0.537 182 K N -0.812 119.616 120.400 0.047 0.000 2.557 182 K HA 0.288 4.603 4.320 -0.008 0.000 0.246 182 K C 2.141 178.763 176.600 0.036 0.000 1.206 182 K CA 0.150 56.457 56.287 0.034 0.000 0.820 182 K CB -0.260 32.256 32.500 0.026 0.000 1.588 182 K HN 0.145 nan 8.250 nan 0.000 0.409 183 R N 0.795 121.315 120.500 0.034 0.000 2.115 183 R HA 0.112 4.447 4.340 -0.008 0.000 0.226 183 R C 0.263 176.592 176.300 0.049 0.000 1.100 183 R CA 0.868 56.986 56.100 0.031 0.000 0.980 183 R CB 0.223 30.534 30.300 0.018 0.000 0.875 183 R HN 0.156 nan 8.270 nan 0.000 0.445 184 I N 1.351 121.964 120.570 0.072 0.000 2.447 184 I HA 0.316 4.481 4.170 -0.008 0.000 0.287 184 I C -0.854 175.360 176.117 0.161 0.000 1.023 184 I CA -0.613 60.759 61.300 0.121 0.000 1.083 184 I CB 2.210 40.283 38.000 0.122 0.000 1.245 184 I HN -0.026 nan 8.210 nan 0.000 0.434 185 I N 5.460 126.137 120.570 0.179 0.000 2.474 185 I HA 0.339 4.504 4.170 -0.008 0.000 0.294 185 I C -0.935 175.311 176.117 0.214 0.000 1.005 185 I CA -0.557 60.839 61.300 0.161 0.000 1.113 185 I CB 2.252 40.293 38.000 0.069 0.000 1.289 185 I HN 0.612 nan 8.210 nan 0.000 0.436 186 W N 6.959 128.239 121.300 -0.033 0.000 2.478 186 W HA 0.407 5.061 4.660 -0.009 0.000 0.318 186 W C -1.590 174.835 176.519 -0.157 0.000 1.062 186 W CA -0.387 56.830 57.345 -0.213 0.000 1.210 186 W CB 1.610 30.914 29.460 -0.260 0.000 1.325 186 W HN 0.441 nan 8.180 nan 0.000 0.496 187 D N 3.625 123.384 120.400 -1.069 0.000 2.476 187 D HA 0.144 4.780 4.640 -0.008 0.000 0.251 187 D C 0.654 176.155 176.300 -1.332 0.000 1.291 187 D CA -0.268 53.175 54.000 -0.928 0.000 0.939 187 D CB 2.024 42.545 40.800 -0.464 0.000 1.221 187 D HN 0.336 nan 8.370 nan 0.000 0.567 188 S N 2.729 117.708 115.700 -1.201 0.000 2.399 188 S HA -0.257 4.208 4.470 -0.008 0.000 0.235 188 S C 1.598 175.929 174.600 -0.448 0.000 1.063 188 S CA 1.506 59.269 58.200 -0.728 0.000 1.070 188 S CB 0.048 63.104 63.200 -0.240 0.000 0.904 188 S HN 0.541 nan 8.310 nan 0.000 0.456 189 R N 0.347 120.636 120.500 -0.352 0.000 2.275 189 R HA 0.213 4.548 4.340 -0.008 0.000 0.199 189 R C 2.094 178.274 176.300 -0.200 0.000 0.989 189 R CA 0.642 56.617 56.100 -0.208 0.000 1.016 189 R CB 0.103 30.312 30.300 -0.153 0.000 0.918 189 R HN 0.279 nan 8.270 nan 0.000 0.473 190 K N -1.450 118.768 120.400 -0.304 0.000 2.353 190 K HA 0.293 4.608 4.320 -0.008 0.000 0.206 190 K C 0.688 177.165 176.600 -0.205 0.000 1.191 190 K CA 0.728 56.885 56.287 -0.216 0.000 0.897 190 K CB 1.289 33.667 32.500 -0.202 0.000 1.283 190 K HN 0.231 nan 8.250 nan 0.000 0.477 191 G N 0.625 109.190 108.800 -0.392 0.000 2.236 191 G HA2 -0.057 3.898 3.960 -0.008 0.000 0.231 191 G HA3 -0.057 3.898 3.960 -0.008 0.000 0.231 191 G C -1.552 173.242 174.900 -0.177 0.000 1.334 191 G CA -0.955 44.034 45.100 -0.185 0.000 1.137 191 G HN 0.021 nan 8.290 nan 0.000 0.482 192 F N 0.376 120.451 119.950 0.209 0.000 2.404 192 F HA 0.743 5.265 4.527 -0.007 0.000 0.339 192 F C 0.483 176.322 175.800 0.065 0.000 1.105 192 F CA -0.401 57.729 58.000 0.217 0.000 1.087 192 F CB 1.688 40.814 39.000 0.210 0.000 1.143 192 F HN 0.251 nan 8.300 nan 0.000 0.491 193 I N 4.889 125.585 120.570 0.209 0.000 2.382 193 I HA 0.328 4.493 4.170 -0.008 0.000 0.285 193 I C -0.621 175.560 176.117 0.106 0.000 1.007 193 I CA -0.107 61.254 61.300 0.101 0.000 1.142 193 I CB 1.108 39.128 38.000 0.033 0.000 1.289 193 I HN 0.370 nan 8.210 nan 0.000 0.453 194 I N 5.109 125.725 120.570 0.078 0.000 2.312 194 I HA 0.320 4.485 4.170 -0.008 0.000 0.290 194 I C 0.171 176.304 176.117 0.027 0.000 1.008 194 I CA -0.140 61.191 61.300 0.052 0.000 1.226 194 I CB 1.153 39.172 38.000 0.031 0.000 1.371 194 I HN 0.490 nan 8.210 nan 0.000 0.468 195 S N 5.638 121.352 115.700 0.023 0.000 2.584 195 S HA 0.202 4.667 4.470 -0.008 0.000 0.273 195 S C 0.192 174.794 174.600 0.003 0.000 1.311 195 S CA -0.541 57.666 58.200 0.012 0.000 1.034 195 S CB 0.419 63.627 63.200 0.013 0.000 0.939 195 S HN 0.738 nan 8.310 nan 0.000 0.513 196 N N 0.661 119.362 118.700 0.001 0.000 2.642 196 N HA -0.169 4.566 4.740 -0.008 0.000 0.269 196 N C -0.163 175.338 175.510 -0.015 0.000 1.073 196 N CA 0.730 53.778 53.050 -0.004 0.000 0.748 196 N CB -1.344 37.140 38.487 -0.004 0.000 0.894 196 N HN 0.831 nan 8.380 nan 0.000 0.548 197 A N 0.629 123.441 122.820 -0.013 0.000 2.498 197 A HA 0.464 4.779 4.320 -0.008 0.000 0.239 197 A C 1.193 178.753 177.584 -0.039 0.000 1.068 197 A CA 0.833 52.854 52.037 -0.026 0.000 0.766 197 A CB 0.369 19.362 19.000 -0.012 0.000 1.003 197 A HN 0.646 nan 8.150 nan 0.000 0.497 198 T N -1.292 113.211 114.554 -0.086 0.000 2.773 198 T HA 0.470 4.815 4.350 -0.008 0.000 0.278 198 T C 0.798 175.415 174.700 -0.138 0.000 1.011 198 T CA 0.242 62.265 62.100 -0.128 0.000 1.014 198 T CB 0.355 69.058 68.868 -0.276 0.000 1.293 198 T HN 1.021 nan 8.240 nan 0.000 0.554 199 Y N 0.270 120.569 120.300 -0.001 0.000 2.403 199 Y HA 0.203 4.755 4.550 0.003 0.000 0.291 199 Y C 1.957 177.858 175.900 0.002 0.000 1.143 199 Y CA 0.754 58.853 58.100 -0.002 0.000 1.257 199 Y CB -0.857 37.602 38.460 -0.003 0.000 0.984 199 Y HN 0.521 nan 8.280 nan 0.000 0.550 200 K N 0.297 120.354 120.400 -0.572 0.000 2.365 200 K HA -0.100 4.216 4.320 -0.008 0.000 0.199 200 K C 0.981 177.510 176.600 -0.118 0.000 1.045 200 K CA 1.334 57.439 56.287 -0.304 0.000 0.962 200 K CB -0.023 32.242 32.500 -0.392 0.000 0.759 200 K HN 0.350 nan 8.250 nan 0.000 0.469 201 E N 0.494 120.633 120.200 -0.103 0.000 2.479 201 E HA 0.125 4.470 4.350 -0.008 0.000 0.193 201 E C -0.215 176.385 176.600 0.000 0.000 1.049 201 E CA 0.020 56.392 56.400 -0.046 0.000 0.870 201 E CB 0.239 29.910 29.700 -0.050 0.000 0.944 201 E HN 0.183 nan 8.360 nan 0.000 0.492 202 I N 0.771 121.357 120.570 0.026 0.000 2.416 202 I HA 0.409 4.574 4.170 -0.008 0.000 0.288 202 I C 0.934 177.091 176.117 0.067 0.000 1.051 202 I CA -0.021 61.311 61.300 0.053 0.000 1.375 202 I CB 0.921 38.965 38.000 0.075 0.000 1.407 202 I HN 0.157 nan 8.210 nan 0.000 0.516 203 G N 5.485 114.328 108.800 0.071 0.000 2.347 203 G HA2 0.088 4.043 3.960 -0.008 0.000 0.224 203 G HA3 0.088 4.043 3.960 -0.008 0.000 0.224 203 G C -1.887 173.060 174.900 0.078 0.000 1.318 203 G CA -0.937 44.213 45.100 0.083 0.000 1.016 203 G HN 0.439 nan 8.290 nan 0.000 0.469 204 L N 1.322 122.603 121.223 0.096 0.000 2.277 204 L HA 0.789 5.125 4.340 -0.008 0.000 0.284 204 L C -0.437 176.495 176.870 0.103 0.000 1.028 204 L CA -0.571 54.316 54.840 0.077 0.000 0.835 204 L CB 0.505 42.581 42.059 0.028 0.000 1.215 204 L HN 0.479 nan 8.230 nan 0.000 0.425 205 L N 4.613 125.898 121.223 0.104 0.000 2.309 205 L HA 0.649 4.984 4.340 -0.008 0.000 0.282 205 L C -0.107 176.847 176.870 0.141 0.000 1.036 205 L CA -0.422 54.479 54.840 0.102 0.000 0.806 205 L CB 1.840 43.947 42.059 0.080 0.000 1.220 205 L HN 0.535 nan 8.230 nan 0.000 0.429 206 T N 0.905 115.519 114.554 0.099 0.000 2.848 206 T HA 0.367 4.712 4.350 -0.008 0.000 0.285 206 T C -0.719 174.039 174.700 0.097 0.000 0.995 206 T CA -0.387 61.774 62.100 0.102 0.000 0.970 206 T CB 1.351 70.271 68.868 0.086 0.000 0.976 206 T HN 0.486 nan 8.240 nan 0.000 0.441 207 c N 2.901 121.582 118.600 0.134 0.000 2.341 207 c HA 0.636 5.201 4.570 -0.008 0.000 0.338 207 c C 0.464 174.712 174.090 0.263 0.000 1.257 207 c CA -0.728 55.728 56.329 0.213 0.000 1.883 207 c CB 0.004 42.675 42.510 0.267 0.000 2.334 207 c HN 0.847 nan 8.230 nan 0.000 0.524 208 E N 0.940 121.340 120.200 0.334 0.000 2.248 208 E HA 0.708 5.053 4.350 -0.008 0.000 0.267 208 E C -0.926 175.872 176.600 0.331 0.000 0.877 208 E CA -0.316 56.291 56.400 0.346 0.000 0.759 208 E CB 2.142 31.955 29.700 0.187 0.000 1.182 208 E HN 0.830 nan 8.360 nan 0.000 0.418 209 A N 1.577 124.586 122.820 0.316 0.000 2.520 209 A HA 0.674 4.989 4.320 -0.008 0.000 0.298 209 A C -0.954 176.733 177.584 0.171 0.000 1.051 209 A CA -0.803 51.303 52.037 0.115 0.000 0.690 209 A CB 1.690 20.579 19.000 -0.184 0.000 1.281 209 A HN 0.484 nan 8.150 nan 0.000 0.402 210 T N 0.003 114.626 114.554 0.115 0.000 2.809 210 T HA 0.621 4.966 4.350 -0.008 0.000 0.284 210 T C -0.788 173.992 174.700 0.134 0.000 0.992 210 T CA -0.625 61.565 62.100 0.150 0.000 0.957 210 T CB 1.249 70.168 68.868 0.085 0.000 0.942 210 T HN 0.689 nan 8.240 nan 0.000 0.439 211 V N 3.985 124.035 119.914 0.226 0.000 2.376 211 V HA 0.483 4.599 4.120 -0.008 0.000 0.287 211 V C 0.557 176.751 176.094 0.168 0.000 1.015 211 V CA -0.829 61.564 62.300 0.154 0.000 0.834 211 V CB 0.904 32.789 31.823 0.103 0.000 1.001 211 V HN 1.093 nan 8.190 nan 0.000 0.428 212 N N 3.848 122.607 118.700 0.097 0.000 2.754 212 N HA -0.203 4.533 4.740 -0.008 0.000 0.248 212 N C 1.091 176.650 175.510 0.082 0.000 1.093 212 N CA 1.597 54.696 53.050 0.081 0.000 0.699 212 N CB -0.866 37.672 38.487 0.086 0.000 1.016 212 N HN 1.504 nan 8.380 nan 0.000 0.552 213 G N -1.121 107.720 108.800 0.068 0.000 2.241 213 G HA2 -0.315 3.640 3.960 -0.008 0.000 0.244 213 G HA3 -0.315 3.640 3.960 -0.008 0.000 0.244 213 G C -0.210 174.704 174.900 0.022 0.000 0.998 213 G CA 0.583 45.703 45.100 0.033 0.000 0.621 213 G HN 0.744 nan 8.290 nan 0.000 0.519 214 H N 0.417 119.460 119.070 -0.046 0.000 2.552 214 H HA 0.627 5.178 4.556 -0.008 0.000 0.311 214 H C -0.145 175.007 175.328 -0.293 0.000 1.071 214 H CA -0.726 55.201 56.048 -0.202 0.000 1.307 214 H CB 1.175 30.781 29.762 -0.261 0.000 1.416 214 H HN 0.343 nan 8.280 nan 0.000 0.464 215 L N 6.919 128.163 121.223 0.034 0.000 2.290 215 L HA 0.286 4.622 4.340 -0.008 0.000 0.284 215 L C -1.518 175.297 176.870 -0.092 0.000 1.078 215 L CA -0.117 54.735 54.840 0.019 0.000 0.815 215 L CB 0.019 42.082 42.059 0.006 0.000 1.162 215 L HN 0.467 nan 8.230 nan 0.000 0.435 216 Y N 4.173 124.578 120.300 0.175 0.000 2.562 216 Y HA 0.710 5.254 4.550 -0.008 0.000 0.343 216 Y C -0.201 175.897 175.900 0.329 0.000 1.025 216 Y CA -0.779 57.433 58.100 0.186 0.000 1.082 216 Y CB 1.733 40.282 38.460 0.148 0.000 1.264 216 Y HN 0.604 nan 8.280 nan 0.000 0.478 217 K N -0.902 119.771 120.400 0.455 0.000 2.548 217 K HA 0.856 5.171 4.320 -0.008 0.000 0.282 217 K C -1.774 174.928 176.600 0.170 0.000 1.006 217 K CA -1.011 55.463 56.287 0.313 0.000 0.892 217 K CB 2.181 34.798 32.500 0.195 0.000 1.499 217 K HN 0.510 nan 8.250 nan 0.000 0.433 218 T N 1.039 115.530 114.554 -0.105 0.000 2.971 218 T HA 0.407 4.753 4.350 -0.008 0.000 0.304 218 T C -1.299 173.216 174.700 -0.308 0.000 1.038 218 T CA -0.955 60.980 62.100 -0.275 0.000 1.007 218 T CB 1.017 69.568 68.868 -0.529 0.000 1.055 218 T HN 0.525 nan 8.240 nan 0.000 0.451 219 N N 1.808 120.259 118.700 -0.415 0.000 2.417 219 N HA 0.582 5.317 4.740 -0.008 0.000 0.300 219 N C -1.435 173.721 175.510 -0.590 0.000 1.102 219 N CA -0.456 52.401 53.050 -0.321 0.000 0.886 219 N CB 1.838 40.224 38.487 -0.169 0.000 1.203 219 N HN 0.526 nan 8.380 nan 0.000 0.496 220 Y N 0.022 120.289 120.300 -0.056 0.000 2.524 220 Y HA 0.471 5.015 4.550 -0.009 0.000 0.347 220 Y C -0.270 175.603 175.900 -0.046 0.000 1.005 220 Y CA -0.784 57.282 58.100 -0.057 0.000 1.025 220 Y CB 1.957 40.395 38.460 -0.037 0.000 1.275 220 Y HN 0.185 nan 8.280 nan 0.000 0.460 221 L N 3.226 124.507 121.223 0.098 0.000 2.298 221 L HA 0.497 4.832 4.340 -0.008 0.000 0.284 221 L C -0.264 176.636 176.870 0.051 0.000 1.013 221 L CA -0.655 54.212 54.840 0.047 0.000 0.824 221 L CB 1.499 43.550 42.059 -0.013 0.000 1.221 221 L HN 0.789 nan 8.230 nan 0.000 0.418 222 T N -0.907 113.685 114.554 0.064 0.000 2.909 222 T HA 0.455 4.800 4.350 -0.008 0.000 0.289 222 T C -0.589 174.175 174.700 0.106 0.000 1.005 222 T CA -0.600 61.533 62.100 0.056 0.000 1.084 222 T CB 1.587 70.479 68.868 0.039 0.000 0.975 222 T HN 0.608 nan 8.240 nan 0.000 0.509 223 H N 0.765 119.808 119.070 -0.045 0.000 2.966 223 H HA 0.449 5.000 4.556 -0.008 0.000 0.347 223 H C -0.474 174.869 175.328 0.024 0.000 1.048 223 H CA -0.910 55.124 56.048 -0.023 0.000 1.295 223 H CB 1.261 30.977 29.762 -0.076 0.000 1.744 223 H HN 0.881 nan 8.280 nan 0.000 0.513 224 R N 3.274 123.560 120.500 -0.358 0.000 2.357 224 R HA 0.304 4.639 4.340 -0.008 0.000 0.296 224 R C -0.574 175.500 176.300 -0.375 0.000 1.052 224 R CA -1.034 54.923 56.100 -0.238 0.000 0.988 224 R CB 0.883 31.114 30.300 -0.116 0.000 1.025 224 R HN 0.425 nan 8.270 nan 0.000 0.469 225 Q N 2.983 122.718 119.800 -0.109 0.000 2.257 225 Q HA 0.030 4.365 4.340 -0.008 0.000 0.273 225 Q C -0.530 175.445 176.000 -0.040 0.000 1.153 225 Q CA 0.853 56.643 55.803 -0.021 0.000 0.922 225 Q CB 0.056 28.825 28.738 0.051 0.000 1.242 225 Q HN 0.824 nan 8.270 nan 0.000 0.409 226 T N 0.000 114.532 114.554 -0.037 0.000 3.816 226 T HA 0.000 4.345 4.350 -0.008 0.000 0.228 226 T CA 0.000 62.096 62.100 -0.007 0.000 1.349 226 T CB 0.000 68.891 68.868 0.038 0.000 0.612 226 T HN 0.000 nan 8.240 nan 0.000 0.658