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 2z6d_1_B DATA FIRST_RESID 133 DATA SEQUENCE QTFVVSDATQ PHCPIVYASS GFFTMTGYSS KEIVGRNCRF LQGPDTDKNE DATA SEQUENCE VAKIRDCVKN GKSYCGRLLN YKKDGTPFWN LLTVTPIKDD QGNTIKFIGM DATA SEQUENCE QVEVSKY 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 133 Q HA 0.000 nan 4.340 nan 0.000 0.214 133 Q C 0.000 176.216 176.000 0.359 0.000 1.003 133 Q CA 0.000 55.941 55.803 0.230 0.000 1.022 133 Q CB 0.000 28.849 28.738 0.185 0.000 1.108 134 T N 1.563 116.303 114.554 0.310 0.000 2.882 134 T HA 0.846 5.194 4.350 -0.003 0.000 0.287 134 T C -0.320 174.658 174.700 0.464 0.000 0.992 134 T CA 0.025 62.321 62.100 0.326 0.000 1.076 134 T CB 0.234 69.243 68.868 0.235 0.000 0.961 134 T HN 0.752 nan 8.240 nan 0.000 0.490 135 F N 1.159 121.249 119.950 0.234 0.000 2.741 135 F HA 0.747 5.272 4.527 -0.003 0.000 0.313 135 F C -1.457 174.410 175.800 0.110 0.000 1.153 135 F CA -1.425 56.687 58.000 0.186 0.000 0.931 135 F CB 1.036 40.134 39.000 0.165 0.000 1.335 135 F HN 0.645 nan 8.300 nan 0.000 0.460 136 V N -0.563 119.464 119.914 0.188 0.000 3.007 136 V HA 0.915 5.033 4.120 -0.003 0.000 0.311 136 V C -1.637 174.613 176.094 0.260 0.000 1.120 136 V CA -1.105 61.194 62.300 -0.000 0.000 0.980 136 V CB 1.359 33.003 31.823 -0.299 0.000 1.033 136 V HN 0.940 nan 8.190 nan 0.000 0.429 137 V N 2.158 122.220 119.914 0.247 0.000 2.495 137 V HA 0.699 4.817 4.120 -0.003 0.000 0.298 137 V C 0.196 176.386 176.094 0.160 0.000 1.031 137 V CA -0.065 62.381 62.300 0.244 0.000 0.871 137 V CB 1.620 33.606 31.823 0.271 0.000 0.988 137 V HN 1.071 nan 8.190 nan 0.000 0.432 138 S N 2.370 118.171 115.700 0.169 0.000 2.532 138 S HA 0.479 4.948 4.470 -0.003 0.000 0.301 138 S C -0.858 173.846 174.600 0.172 0.000 1.083 138 S CA -0.557 57.734 58.200 0.151 0.000 1.025 138 S CB 1.732 65.018 63.200 0.143 0.000 1.056 138 S HN 0.857 nan 8.310 nan 0.000 0.494 139 D N 1.418 121.897 120.400 0.132 0.000 2.427 139 D HA 0.485 5.124 4.640 -0.003 0.000 0.226 139 D C 0.420 176.791 176.300 0.118 0.000 1.076 139 D CA -0.672 53.390 54.000 0.102 0.000 0.849 139 D CB 1.353 42.194 40.800 0.068 0.000 1.052 139 D HN 0.501 nan 8.370 nan 0.000 0.515 140 A N 2.751 125.652 122.820 0.134 0.000 2.206 140 A HA -0.028 4.290 4.320 -0.003 0.000 0.211 140 A C 1.707 179.333 177.584 0.071 0.000 1.158 140 A CA 1.081 53.215 52.037 0.162 0.000 0.761 140 A CB -0.379 18.743 19.000 0.203 0.000 0.801 140 A HN 0.594 nan 8.150 nan 0.000 0.473 141 T N -2.909 111.667 114.554 0.038 0.000 3.129 141 T HA 0.137 4.485 4.350 -0.003 0.000 0.251 141 T C 0.525 175.229 174.700 0.007 0.000 1.117 141 T CA 0.018 62.126 62.100 0.014 0.000 1.034 141 T CB -0.023 68.848 68.868 0.004 0.000 0.968 141 T HN 0.279 nan 8.240 nan 0.000 0.526 142 Q N 1.696 121.504 119.800 0.014 0.000 2.306 142 Q HA 0.463 4.801 4.340 -0.003 0.000 0.265 142 Q C -2.886 173.093 176.000 -0.035 0.000 1.022 142 Q CA -2.685 53.117 55.803 -0.002 0.000 0.853 142 Q CB 1.617 30.366 28.738 0.019 0.000 1.327 142 Q HN 0.146 nan 8.270 nan 0.000 0.449 143 P HA -0.030 nan 4.420 nan 0.000 0.265 143 P C -0.700 176.442 177.300 -0.262 0.000 1.193 143 P CA 0.440 63.369 63.100 -0.285 0.000 0.765 143 P CB 0.243 31.757 31.700 -0.310 0.000 0.823 144 H N 0.228 119.310 119.070 0.021 0.000 2.822 144 H HA -0.211 4.344 4.556 -0.002 0.000 0.295 144 H C 0.249 175.584 175.328 0.011 0.000 1.151 144 H CA 0.363 56.416 56.048 0.009 0.000 1.151 144 H CB -2.223 27.541 29.762 0.002 0.000 1.343 144 H HN 0.625 nan 8.280 nan 0.000 0.382 145 C N 0.051 119.404 119.300 0.087 0.000 3.896 145 C HA -0.141 4.317 4.460 -0.003 0.000 0.300 145 C C -1.370 173.669 174.990 0.081 0.000 1.322 145 C CA -0.173 58.900 59.018 0.092 0.000 2.130 145 C CB -1.032 26.741 27.740 0.054 0.000 1.363 145 C HN 0.529 nan 8.230 nan 0.000 0.642 146 P HA 0.305 nan 4.420 nan 0.000 0.271 146 P C 0.192 177.530 177.300 0.065 0.000 1.218 146 P CA 0.182 63.326 63.100 0.073 0.000 0.780 146 P CB 0.565 32.305 31.700 0.066 0.000 0.901 147 I N 2.271 122.871 120.570 0.051 0.000 2.752 147 I HA -0.103 4.065 4.170 -0.003 0.000 0.289 147 I C 1.772 177.912 176.117 0.039 0.000 1.197 147 I CA 0.398 61.715 61.300 0.029 0.000 1.432 147 I CB 0.511 38.501 38.000 -0.016 0.000 1.359 147 I HN 0.228 nan 8.210 nan 0.000 0.571 148 V N 3.870 123.825 119.914 0.068 0.000 3.645 148 V HA 0.256 4.374 4.120 -0.003 0.000 0.275 148 V C -0.211 175.973 176.094 0.151 0.000 1.356 148 V CA -0.066 62.289 62.300 0.090 0.000 1.051 148 V CB -0.396 31.486 31.823 0.098 0.000 0.828 148 V HN 0.670 nan 8.190 nan 0.000 0.441 149 Y N 0.789 121.078 120.300 -0.018 0.000 2.399 149 Y HA 0.771 5.319 4.550 -0.003 0.000 0.327 149 Y C -0.625 175.191 175.900 -0.139 0.000 1.111 149 Y CA -0.591 57.482 58.100 -0.044 0.000 1.047 149 Y CB 1.636 40.107 38.460 0.018 0.000 1.259 149 Y HN 0.231 nan 8.280 nan 0.000 0.434 150 A N 4.031 126.382 122.820 -0.782 0.000 2.318 150 A HA 0.654 4.972 4.320 -0.003 0.000 0.317 150 A C -0.430 176.606 177.584 -0.914 0.000 1.159 150 A CA -0.258 51.360 52.037 -0.697 0.000 0.799 150 A CB 0.614 19.360 19.000 -0.424 0.000 1.194 150 A HN 0.957 nan 8.150 nan 0.000 0.479 151 S N 1.783 117.030 115.700 -0.754 0.000 2.600 151 S HA 0.223 4.691 4.470 -0.003 0.000 0.265 151 S C 1.384 175.886 174.600 -0.162 0.000 1.325 151 S CA 0.185 58.051 58.200 -0.558 0.000 1.002 151 S CB 0.817 63.562 63.200 -0.759 0.000 0.921 151 S HN 1.658 nan 8.310 nan 0.000 0.554 152 S N 1.533 117.208 115.700 -0.040 0.000 2.400 152 S HA -0.048 4.420 4.470 -0.003 0.000 0.232 152 S C 1.927 176.603 174.600 0.127 0.000 1.025 152 S CA 0.920 59.170 58.200 0.084 0.000 0.993 152 S CB -1.515 61.743 63.200 0.097 0.000 0.808 152 S HN 1.089 nan 8.310 nan 0.000 0.478 153 G N 0.184 109.040 108.800 0.094 0.000 2.443 153 G HA2 -0.058 3.900 3.960 -0.003 0.000 0.219 153 G HA3 -0.058 3.900 3.960 -0.003 0.000 0.219 153 G C 1.080 176.044 174.900 0.107 0.000 1.131 153 G CA 0.481 45.634 45.100 0.088 0.000 0.775 153 G HN 0.515 nan 8.290 nan 0.000 0.547 154 F N 0.675 120.634 119.950 0.015 0.000 2.134 154 F HA 0.024 4.549 4.527 -0.004 0.000 0.299 154 F C 2.087 177.968 175.800 0.135 0.000 1.097 154 F CA 1.152 59.190 58.000 0.063 0.000 1.264 154 F CB -0.199 38.821 39.000 0.033 0.000 1.001 154 F HN 0.149 nan 8.300 nan 0.000 0.479 155 F N 1.020 121.024 119.950 0.091 0.000 2.102 155 F HA -0.146 4.379 4.527 -0.004 0.000 0.298 155 F C 2.391 178.142 175.800 -0.080 0.000 1.105 155 F CA 2.218 60.226 58.000 0.014 0.000 1.239 155 F CB -1.278 37.742 39.000 0.033 0.000 0.991 155 F HN -0.104 nan 8.300 nan 0.000 0.474 156 T N 1.437 115.827 114.554 -0.274 0.000 2.665 156 T HA -0.320 4.029 4.350 -0.003 0.000 0.268 156 T C 2.129 176.626 174.700 -0.337 0.000 1.035 156 T CA 2.108 63.986 62.100 -0.370 0.000 1.151 156 T CB -0.494 68.268 68.868 -0.177 0.000 0.862 156 T HN 0.400 nan 8.240 nan 0.000 0.438 157 M N 1.101 120.531 119.600 -0.283 0.000 2.132 157 M HA -0.119 4.359 4.480 -0.003 0.000 0.263 157 M C 2.299 178.305 176.300 -0.491 0.000 1.065 157 M CA 1.954 57.026 55.300 -0.380 0.000 1.122 157 M CB -0.124 32.268 32.600 -0.348 0.000 1.365 157 M HN 0.424 nan 8.290 nan 0.000 0.411 158 T N -4.518 109.776 114.554 -0.434 0.000 2.990 158 T HA 0.391 4.739 4.350 -0.003 0.000 0.250 158 T C 1.407 175.966 174.700 -0.235 0.000 1.041 158 T CA 0.702 62.609 62.100 -0.320 0.000 1.010 158 T CB 0.567 69.265 68.868 -0.283 0.000 1.003 158 T HN 0.610 nan 8.240 nan 0.000 0.499 159 G N 0.647 109.300 108.800 -0.245 0.000 2.253 159 G HA2 -0.255 3.703 3.960 -0.003 0.000 0.251 159 G HA3 -0.255 3.703 3.960 -0.003 0.000 0.251 159 G C -0.065 174.858 174.900 0.038 0.000 0.998 159 G CA 0.101 45.069 45.100 -0.221 0.000 0.621 159 G HN 0.646 nan 8.290 nan 0.000 0.524 160 Y N 2.031 122.454 120.300 0.205 0.000 2.359 160 Y HA 0.550 5.098 4.550 -0.004 0.000 0.330 160 Y C 1.246 177.308 175.900 0.270 0.000 1.143 160 Y CA 0.191 58.409 58.100 0.197 0.000 1.318 160 Y CB 1.252 39.793 38.460 0.136 0.000 1.234 160 Y HN 0.122 nan 8.280 nan 0.000 0.522 161 S N 0.801 116.590 115.700 0.149 0.000 2.617 161 S HA 0.001 4.469 4.470 -0.003 0.000 0.269 161 S C 1.263 175.794 174.600 -0.115 0.000 1.292 161 S CA -0.340 57.699 58.200 -0.268 0.000 1.010 161 S CB 1.401 64.390 63.200 -0.351 0.000 0.944 161 S HN 0.840 nan 8.310 nan 0.000 0.536 162 S N 1.157 116.732 115.700 -0.209 0.000 2.400 162 S HA -0.148 4.320 4.470 -0.003 0.000 0.232 162 S C 1.740 176.268 174.600 -0.121 0.000 1.025 162 S CA 1.544 59.656 58.200 -0.147 0.000 0.993 162 S CB -0.220 62.861 63.200 -0.198 0.000 0.808 162 S HN 0.532 nan 8.310 nan 0.000 0.478 163 K N 1.150 121.473 120.400 -0.129 0.000 2.296 163 K HA 0.121 4.439 4.320 -0.003 0.000 0.200 163 K C 1.892 178.443 176.600 -0.082 0.000 1.048 163 K CA 1.176 57.407 56.287 -0.094 0.000 0.966 163 K CB -0.238 32.208 32.500 -0.089 0.000 0.754 163 K HN 0.576 nan 8.250 nan 0.000 0.466 164 E N -0.496 119.655 120.200 -0.081 0.000 2.216 164 E HA -0.089 4.259 4.350 -0.003 0.000 0.192 164 E C 1.249 177.749 176.600 -0.167 0.000 0.988 164 E CA 1.328 57.678 56.400 -0.084 0.000 0.834 164 E CB 0.026 29.721 29.700 -0.009 0.000 0.772 164 E HN 0.472 nan 8.360 nan 0.000 0.479 165 I N -3.201 117.275 120.570 -0.156 0.000 4.456 165 I HA 0.101 4.269 4.170 -0.003 0.000 0.329 165 I C 0.486 176.561 176.117 -0.071 0.000 1.313 165 I CA -0.286 60.888 61.300 -0.211 0.000 1.205 165 I CB 0.261 38.102 38.000 -0.265 0.000 1.179 165 I HN -0.319 nan 8.210 nan 0.000 0.419 166 V N 3.869 123.746 119.914 -0.062 0.000 2.599 166 V HA 0.372 4.490 4.120 -0.003 0.000 0.300 166 V C 1.597 177.681 176.094 -0.016 0.000 1.034 166 V CA 1.289 63.568 62.300 -0.035 0.000 1.115 166 V CB -0.128 31.671 31.823 -0.040 0.000 0.934 166 V HN 0.829 nan 8.190 nan 0.000 0.485 167 G N 4.549 113.355 108.800 0.010 0.000 2.195 167 G HA2 -0.220 3.738 3.960 -0.003 0.000 0.246 167 G HA3 -0.220 3.738 3.960 -0.003 0.000 0.246 167 G C 0.232 175.153 174.900 0.035 0.000 0.984 167 G CA 0.137 45.250 45.100 0.021 0.000 0.633 167 G HN 0.631 nan 8.290 nan 0.000 0.525 168 R N 0.307 120.835 120.500 0.046 0.000 2.668 168 R HA 0.482 4.820 4.340 -0.003 0.000 0.279 168 R C 0.108 176.492 176.300 0.140 0.000 0.976 168 R CA -0.811 55.342 56.100 0.089 0.000 0.978 168 R CB 0.779 31.118 30.300 0.065 0.000 1.133 168 R HN 0.188 nan 8.270 nan 0.000 0.484 169 N N 0.672 119.447 118.700 0.125 0.000 2.508 169 N HA -0.055 4.683 4.740 -0.003 0.000 0.264 169 N C 0.461 176.001 175.510 0.050 0.000 1.216 169 N CA 0.070 53.162 53.050 0.070 0.000 0.943 169 N CB 1.135 39.637 38.487 0.025 0.000 1.113 169 N HN 0.561 nan 8.380 nan 0.000 0.447 170 C N 3.137 122.354 119.300 -0.139 0.000 2.491 170 C HA 0.015 4.473 4.460 -0.003 0.000 0.277 170 C C 2.430 177.026 174.990 -0.657 0.000 1.455 170 C CA 0.005 58.723 59.018 -0.500 0.000 1.758 170 C CB -1.529 26.032 27.740 -0.298 0.000 1.745 170 C HN 0.799 nan 8.230 nan 0.000 0.558 171 R N 0.917 121.221 120.500 -0.326 0.000 2.261 171 R HA -0.189 4.149 4.340 -0.003 0.000 0.236 171 R C 1.774 177.958 176.300 -0.193 0.000 1.141 171 R CA 2.206 58.172 56.100 -0.224 0.000 1.001 171 R CB -1.176 29.057 30.300 -0.112 0.000 0.866 171 R HN 0.627 nan 8.270 nan 0.000 0.468 172 F N 0.219 120.144 119.950 -0.042 0.000 2.408 172 F HA 0.042 4.566 4.527 -0.005 0.000 0.300 172 F C 1.506 177.311 175.800 0.008 0.000 1.090 172 F CA 0.478 58.443 58.000 -0.059 0.000 1.427 172 F CB -0.340 38.555 39.000 -0.174 0.000 1.070 172 F HN -0.101 nan 8.300 nan 0.000 0.549 173 L N 0.031 121.073 121.223 -0.302 0.000 2.465 173 L HA 0.005 4.343 4.340 -0.003 0.000 0.224 173 L C 1.052 177.989 176.870 0.113 0.000 1.145 173 L CA 0.445 55.296 54.840 0.018 0.000 0.834 173 L CB -0.652 41.365 42.059 -0.069 0.000 0.944 173 L HN 0.292 nan 8.230 nan 0.000 0.451 174 Q N -0.798 119.031 119.800 0.049 0.000 2.256 174 Q HA 0.532 4.870 4.340 -0.003 0.000 0.232 174 Q C 0.264 176.342 176.000 0.131 0.000 0.965 174 Q CA 0.093 55.956 55.803 0.101 0.000 0.908 174 Q CB 1.469 30.208 28.738 0.002 0.000 1.209 174 Q HN 0.167 nan 8.270 nan 0.000 0.489 175 G N -0.423 108.458 108.800 0.134 0.000 2.753 175 G HA2 0.287 4.245 3.960 -0.003 0.000 0.303 175 G HA3 0.287 4.245 3.960 -0.003 0.000 0.303 175 G C -2.315 172.502 174.900 -0.137 0.000 1.242 175 G CA -0.799 44.121 45.100 -0.300 0.000 0.810 175 G HN 0.369 nan 8.290 nan 0.000 0.515 176 P HA -0.014 nan 4.420 nan 0.000 0.215 176 P C 0.642 177.953 177.300 0.019 0.000 1.157 176 P CA 1.398 64.447 63.100 -0.086 0.000 0.874 176 P CB 0.218 31.855 31.700 -0.104 0.000 0.790 177 D N -2.394 118.075 120.400 0.115 0.000 2.339 177 D HA 0.024 4.662 4.640 -0.003 0.000 0.217 177 D C 0.107 176.453 176.300 0.076 0.000 1.050 177 D CA 0.428 54.485 54.000 0.095 0.000 0.856 177 D CB -0.600 40.249 40.800 0.081 0.000 0.922 177 D HN 0.125 nan 8.370 nan 0.000 0.518 178 T N 1.748 116.366 114.554 0.107 0.000 2.908 178 T HA -0.071 4.277 4.350 -0.003 0.000 0.301 178 T C 0.270 174.999 174.700 0.049 0.000 1.019 178 T CA -0.030 62.103 62.100 0.056 0.000 1.152 178 T CB 0.907 69.810 68.868 0.059 0.000 0.966 178 T HN -0.023 nan 8.240 nan 0.000 0.540 179 D N 2.368 122.806 120.400 0.063 0.000 2.346 179 D HA 0.161 4.799 4.640 -0.003 0.000 0.260 179 D C 1.072 177.391 176.300 0.033 0.000 1.252 179 D CA -0.152 53.885 54.000 0.060 0.000 0.895 179 D CB 0.719 41.572 40.800 0.088 0.000 1.097 179 D HN 0.627 nan 8.370 nan 0.000 0.489 180 K N 3.797 124.209 120.400 0.021 0.000 2.288 180 K HA -0.126 4.192 4.320 -0.003 0.000 0.201 180 K C 1.563 178.164 176.600 0.002 0.000 1.048 180 K CA 0.883 57.172 56.287 0.003 0.000 0.956 180 K CB -0.525 31.975 32.500 0.001 0.000 0.746 180 K HN 0.423 nan 8.250 nan 0.000 0.461 181 N N 0.485 119.195 118.700 0.016 0.000 2.216 181 N HA -0.092 4.646 4.740 -0.003 0.000 0.183 181 N C 1.829 177.355 175.510 0.027 0.000 1.017 181 N CA 1.413 54.475 53.050 0.020 0.000 0.861 181 N CB 0.008 38.513 38.487 0.029 0.000 0.986 181 N HN 0.640 nan 8.380 nan 0.000 0.428 182 E N 0.388 120.611 120.200 0.038 0.000 2.107 182 E HA 0.014 4.362 4.350 -0.003 0.000 0.191 182 E C 1.763 178.345 176.600 -0.030 0.000 0.982 182 E CA 0.388 56.824 56.400 0.060 0.000 0.809 182 E CB -0.099 29.660 29.700 0.099 0.000 0.756 182 E HN 0.003 nan 8.360 nan 0.000 0.459 183 V N 0.727 120.610 119.914 -0.052 0.000 2.407 183 V HA -0.249 3.869 4.120 -0.003 0.000 0.248 183 V C 2.305 178.329 176.094 -0.116 0.000 1.055 183 V CA 1.767 63.999 62.300 -0.113 0.000 1.049 183 V CB -0.837 30.938 31.823 -0.081 0.000 0.662 183 V HN 0.426 nan 8.190 nan 0.000 0.455 184 A N -0.465 122.319 122.820 -0.061 0.000 1.933 184 A HA -0.216 4.102 4.320 -0.003 0.000 0.218 184 A C 2.297 179.856 177.584 -0.042 0.000 1.175 184 A CA 1.776 53.786 52.037 -0.045 0.000 0.628 184 A CB -0.400 18.590 19.000 -0.017 0.000 0.814 184 A HN 0.525 nan 8.150 nan 0.000 0.444 185 K N -0.408 119.979 120.400 -0.021 0.000 2.063 185 K HA -0.108 4.210 4.320 -0.003 0.000 0.208 185 K C 1.793 178.363 176.600 -0.050 0.000 1.048 185 K CA 1.654 57.957 56.287 0.027 0.000 0.928 185 K CB -0.420 32.169 32.500 0.148 0.000 0.713 185 K HN 0.563 nan 8.250 nan 0.000 0.442 186 I N 0.540 120.934 120.570 -0.293 0.000 2.226 186 I HA -0.289 3.879 4.170 -0.003 0.000 0.245 186 I C 2.694 178.660 176.117 -0.251 0.000 1.100 186 I CA 1.130 62.136 61.300 -0.490 0.000 1.374 186 I CB -0.269 37.308 38.000 -0.705 0.000 1.057 186 I HN 0.160 nan 8.210 nan 0.000 0.413 187 R N 1.037 121.430 120.500 -0.179 0.000 2.073 187 R HA -0.250 4.088 4.340 -0.003 0.000 0.234 187 R C 2.029 178.287 176.300 -0.070 0.000 1.134 187 R CA 2.355 58.383 56.100 -0.121 0.000 0.952 187 R CB -0.309 29.940 30.300 -0.084 0.000 0.850 187 R HN 0.323 nan 8.270 nan 0.000 0.433 188 D N -0.392 119.985 120.400 -0.038 0.000 2.104 188 D HA -0.184 4.455 4.640 -0.003 0.000 0.194 188 D C 1.748 178.063 176.300 0.025 0.000 0.994 188 D CA 1.734 55.736 54.000 0.003 0.000 0.830 188 D CB -0.143 40.668 40.800 0.019 0.000 0.959 188 D HN 0.315 nan 8.370 nan 0.000 0.452 189 C N -0.667 118.650 119.300 0.028 0.000 2.436 189 C HA -0.083 4.375 4.460 -0.003 0.000 0.277 189 C C 2.913 177.953 174.990 0.082 0.000 1.241 189 C CA 0.538 59.604 59.018 0.081 0.000 1.721 189 C CB -0.998 26.825 27.740 0.137 0.000 2.043 189 C HN 0.267 nan 8.230 nan 0.000 0.472 190 V N 1.251 121.119 119.914 -0.076 0.000 2.287 190 V HA -0.267 3.851 4.120 -0.003 0.000 0.248 190 V C 2.611 178.748 176.094 0.071 0.000 1.053 190 V CA 2.164 64.330 62.300 -0.223 0.000 1.027 190 V CB -0.703 30.851 31.823 -0.448 0.000 0.646 190 V HN 0.564 nan 8.190 nan 0.000 0.447 191 K N 0.076 120.496 120.400 0.035 0.000 2.147 191 K HA -0.157 4.161 4.320 -0.003 0.000 0.205 191 K C 1.414 178.073 176.600 0.099 0.000 1.049 191 K CA 1.471 57.797 56.287 0.066 0.000 0.936 191 K CB -0.113 32.407 32.500 0.033 0.000 0.722 191 K HN 0.478 nan 8.250 nan 0.000 0.446 192 N N -0.024 118.740 118.700 0.106 0.000 2.268 192 N HA 0.029 4.767 4.740 -0.003 0.000 0.204 192 N C 0.186 175.773 175.510 0.127 0.000 1.124 192 N CA 0.773 53.883 53.050 0.100 0.000 0.838 192 N CB 1.036 39.567 38.487 0.073 0.000 0.994 192 N HN 0.348 nan 8.380 nan 0.000 0.489 193 G N 2.086 111.019 108.800 0.222 0.000 2.295 193 G HA2 -0.310 3.648 3.960 -0.003 0.000 0.287 193 G HA3 -0.310 3.648 3.960 -0.003 0.000 0.287 193 G C -0.049 174.944 174.900 0.154 0.000 1.055 193 G CA 0.712 45.931 45.100 0.197 0.000 0.922 193 G HN 0.531 nan 8.290 nan 0.000 0.503 194 K N -1.545 118.994 120.400 0.231 0.000 2.378 194 K HA 0.798 5.116 4.320 -0.003 0.000 0.244 194 K C -0.272 176.464 176.600 0.227 0.000 1.039 194 K CA -0.978 55.411 56.287 0.169 0.000 0.863 194 K CB 1.329 33.898 32.500 0.115 0.000 1.326 194 K HN 0.027 nan 8.250 nan 0.000 0.460 195 S N 0.490 116.288 115.700 0.164 0.000 2.562 195 S HA 0.204 4.673 4.470 -0.003 0.000 0.275 195 S C -1.327 173.383 174.600 0.183 0.000 1.281 195 S CA -0.591 57.713 58.200 0.174 0.000 1.045 195 S CB 0.031 63.293 63.200 0.102 0.000 0.962 195 S HN 0.496 nan 8.310 nan 0.000 0.503 196 Y N 1.898 122.242 120.300 0.072 0.000 2.377 196 Y HA 0.596 5.145 4.550 -0.002 0.000 0.339 196 Y C -0.498 175.427 175.900 0.041 0.000 1.011 196 Y CA -0.989 57.136 58.100 0.041 0.000 1.093 196 Y CB 1.143 39.613 38.460 0.017 0.000 1.201 196 Y HN 0.736 nan 8.280 nan 0.000 0.455 197 C N 5.426 124.221 119.300 -0.842 0.000 2.535 197 C HA 0.992 5.450 4.460 -0.003 0.000 0.319 197 C C -0.174 174.240 174.990 -0.960 0.000 1.171 197 C CA 0.559 59.187 59.018 -0.651 0.000 1.394 197 C CB 0.345 27.919 27.740 -0.276 0.000 1.990 197 C HN 1.250 nan 8.230 nan 0.000 0.466 198 G N 4.118 112.570 108.800 -0.581 0.000 2.342 198 G HA2 0.581 4.539 3.960 -0.003 0.000 0.297 198 G HA3 0.581 4.539 3.960 -0.003 0.000 0.297 198 G C -2.085 172.834 174.900 0.032 0.000 1.313 198 G CA -0.757 44.195 45.100 -0.246 0.000 0.830 198 G HN 0.925 nan 8.290 nan 0.000 0.506 199 R N -0.308 120.236 120.500 0.072 0.000 2.534 199 R HA 0.786 5.124 4.340 -0.003 0.000 0.301 199 R C -0.881 175.529 176.300 0.184 0.000 0.961 199 R CA -0.755 55.406 56.100 0.102 0.000 0.871 199 R CB 1.360 31.647 30.300 -0.021 0.000 1.170 199 R HN 0.946 nan 8.270 nan 0.000 0.446 200 L N 1.626 122.992 121.223 0.238 0.000 2.415 200 L HA 0.621 4.959 4.340 -0.003 0.000 0.256 200 L C -1.723 175.235 176.870 0.148 0.000 1.010 200 L CA -1.397 53.581 54.840 0.231 0.000 0.826 200 L CB 1.721 43.844 42.059 0.107 0.000 1.405 200 L HN 0.525 nan 8.230 nan 0.000 0.410 201 L N 2.312 123.513 121.223 -0.037 0.000 2.319 201 L HA 0.501 4.839 4.340 -0.003 0.000 0.280 201 L C -0.625 175.892 176.870 -0.589 0.000 1.099 201 L CA 0.664 55.156 54.840 -0.580 0.000 0.828 201 L CB 0.376 41.973 42.059 -0.770 0.000 1.150 201 L HN 0.843 nan 8.230 nan 0.000 0.442 202 N N 2.938 121.062 118.700 -0.961 0.000 2.701 202 N HA 0.542 5.280 4.740 -0.003 0.000 0.290 202 N C -1.847 173.062 175.510 -1.001 0.000 1.338 202 N CA -0.691 51.865 53.050 -0.824 0.000 0.799 202 N CB 1.658 39.574 38.487 -0.952 0.000 1.491 202 N HN 0.423 nan 8.380 nan 0.000 0.540 203 Y N 0.409 120.642 120.300 -0.112 0.000 2.457 203 Y HA 0.340 4.890 4.550 -0.001 0.000 0.343 203 Y C -0.118 176.007 175.900 0.374 0.000 0.994 203 Y CA -0.893 57.291 58.100 0.141 0.000 1.031 203 Y CB 1.417 39.918 38.460 0.068 0.000 1.246 203 Y HN 0.131 nan 8.280 nan 0.000 0.449 204 K N 1.528 122.195 120.400 0.444 0.000 2.120 204 K HA 0.154 4.473 4.320 -0.003 0.000 0.245 204 K C 1.068 177.711 176.600 0.071 0.000 1.024 204 K CA -0.727 55.684 56.287 0.208 0.000 0.906 204 K CB 0.976 33.460 32.500 -0.026 0.000 1.051 204 K HN 0.671 nan 8.250 nan 0.000 0.491 205 K N 1.360 121.543 120.400 -0.361 0.000 2.089 205 K HA -0.230 4.088 4.320 -0.003 0.000 0.210 205 K C 1.170 177.650 176.600 -0.199 0.000 1.048 205 K CA 2.403 58.310 56.287 -0.632 0.000 0.926 205 K CB -0.144 31.768 32.500 -0.980 0.000 0.714 205 K HN 0.665 nan 8.250 nan 0.000 0.448 206 D N -1.685 118.633 120.400 -0.137 0.000 2.363 206 D HA -0.001 4.637 4.640 -0.003 0.000 0.226 206 D C 1.066 177.366 176.300 0.000 0.000 1.020 206 D CA 0.970 54.932 54.000 -0.063 0.000 0.892 206 D CB 0.165 40.921 40.800 -0.072 0.000 0.900 206 D HN 0.454 nan 8.370 nan 0.000 0.531 207 G N -0.650 108.186 108.800 0.060 0.000 2.195 207 G HA2 -0.264 3.694 3.960 -0.003 0.000 0.246 207 G HA3 -0.264 3.694 3.960 -0.003 0.000 0.246 207 G C 0.410 175.428 174.900 0.196 0.000 0.984 207 G CA 0.175 45.349 45.100 0.123 0.000 0.633 207 G HN 0.442 nan 8.290 nan 0.000 0.525 208 T N 4.469 119.096 114.554 0.122 0.000 2.792 208 T HA 0.429 4.777 4.350 -0.003 0.000 0.286 208 T C -1.865 172.906 174.700 0.119 0.000 0.970 208 T CA 0.287 62.440 62.100 0.088 0.000 1.187 208 T CB 1.452 70.330 68.868 0.017 0.000 0.915 208 T HN 0.341 nan 8.240 nan 0.000 0.529 209 P HA 0.402 nan 4.420 nan 0.000 0.280 209 P C -0.864 176.324 177.300 -0.187 0.000 1.244 209 P CA -0.525 62.370 63.100 -0.342 0.000 0.784 209 P CB 0.451 31.905 31.700 -0.411 0.000 0.913 210 F N -0.469 119.183 119.950 -0.497 0.000 2.626 210 F HA 0.653 5.178 4.527 -0.003 0.000 0.311 210 F C -1.545 174.022 175.800 -0.388 0.000 1.088 210 F CA -1.745 56.045 58.000 -0.350 0.000 0.949 210 F CB 0.872 39.771 39.000 -0.168 0.000 1.322 210 F HN 0.169 nan 8.300 nan 0.000 0.461 211 W N 2.526 123.816 121.300 -0.017 0.000 2.335 211 W HA 0.380 5.038 4.660 -0.003 0.000 0.306 211 W C 0.036 176.570 176.519 0.026 0.000 1.216 211 W CA -0.296 56.998 57.345 -0.085 0.000 1.237 211 W CB 0.928 30.375 29.460 -0.022 0.000 1.243 211 W HN 0.538 nan 8.180 nan 0.000 0.493 212 N N 3.693 122.485 118.700 0.154 0.000 2.444 212 N HA 0.210 4.949 4.740 -0.003 0.000 0.262 212 N C -1.546 174.082 175.510 0.198 0.000 0.974 212 N CA -0.567 52.595 53.050 0.186 0.000 0.933 212 N CB 0.843 39.326 38.487 -0.008 0.000 1.137 212 N HN 0.217 nan 8.380 nan 0.000 0.498 213 L N 3.957 125.301 121.223 0.200 0.000 2.295 213 L HA 0.381 4.719 4.340 -0.003 0.000 0.288 213 L C -0.374 176.591 176.870 0.158 0.000 1.079 213 L CA -0.385 54.541 54.840 0.143 0.000 0.830 213 L CB -0.015 42.110 42.059 0.111 0.000 1.200 213 L HN 0.496 nan 8.230 nan 0.000 0.438 214 L N 4.139 125.463 121.223 0.168 0.000 2.329 214 L HA 0.778 5.116 4.340 -0.003 0.000 0.279 214 L C 0.098 177.085 176.870 0.194 0.000 1.014 214 L CA -0.014 54.954 54.840 0.214 0.000 0.814 214 L CB 1.998 44.221 42.059 0.273 0.000 1.257 214 L HN 0.676 nan 8.230 nan 0.000 0.424 215 T N 1.877 116.543 114.554 0.186 0.000 2.856 215 T HA 0.804 5.152 4.350 -0.003 0.000 0.283 215 T C -0.795 174.044 174.700 0.231 0.000 1.008 215 T CA -0.745 61.460 62.100 0.175 0.000 0.997 215 T CB 1.576 70.504 68.868 0.101 0.000 0.992 215 T HN 0.391 nan 8.240 nan 0.000 0.454 216 V N 2.712 122.792 119.914 0.277 0.000 2.483 216 V HA 0.606 4.724 4.120 -0.003 0.000 0.297 216 V C -0.222 176.045 176.094 0.289 0.000 1.027 216 V CA -0.658 61.789 62.300 0.246 0.000 0.855 216 V CB 1.908 33.816 31.823 0.142 0.000 0.995 216 V HN 1.160 nan 8.190 nan 0.000 0.424 217 T N 7.274 122.013 114.554 0.308 0.000 2.809 217 T HA 0.458 4.806 4.350 -0.003 0.000 0.284 217 T C -2.787 172.053 174.700 0.233 0.000 0.992 217 T CA -1.230 61.015 62.100 0.241 0.000 0.957 217 T CB 2.186 71.129 68.868 0.126 0.000 0.942 217 T HN 0.463 nan 8.240 nan 0.000 0.439 218 P HA 0.280 nan 4.420 nan 0.000 0.271 218 P C -0.777 176.373 177.300 -0.250 0.000 1.216 218 P CA -0.452 62.416 63.100 -0.387 0.000 0.776 218 P CB 0.832 32.332 31.700 -0.333 0.000 0.881 219 I N 3.158 123.534 120.570 -0.323 0.000 2.354 219 I HA 0.327 4.495 4.170 -0.003 0.000 0.292 219 I C 0.833 176.838 176.117 -0.187 0.000 0.989 219 I CA -0.556 60.637 61.300 -0.179 0.000 1.188 219 I CB 1.321 39.246 38.000 -0.124 0.000 1.342 219 I HN 0.264 nan 8.210 nan 0.000 0.457 220 K N 3.886 124.211 120.400 -0.125 0.000 2.208 220 K HA 0.383 4.701 4.320 -0.003 0.000 0.247 220 K C -0.696 175.859 176.600 -0.074 0.000 0.953 220 K CA -0.834 55.389 56.287 -0.107 0.000 0.837 220 K CB 2.103 34.552 32.500 -0.086 0.000 1.131 220 K HN 0.553 nan 8.250 nan 0.000 0.431 221 D N -0.436 119.926 120.400 -0.063 0.000 2.451 221 D HA -0.028 4.610 4.640 -0.003 0.000 0.259 221 D C 0.461 176.739 176.300 -0.037 0.000 1.201 221 D CA -0.430 53.543 54.000 -0.045 0.000 1.028 221 D CB 0.414 41.191 40.800 -0.039 0.000 1.095 221 D HN 0.559 nan 8.370 nan 0.000 0.539 222 D N -1.552 118.831 120.400 -0.029 0.000 2.378 222 D HA -0.162 4.476 4.640 -0.003 0.000 0.227 222 D C 0.910 177.198 176.300 -0.021 0.000 1.012 222 D CA 0.787 54.773 54.000 -0.024 0.000 0.905 222 D CB -0.291 40.497 40.800 -0.020 0.000 0.895 222 D HN 0.462 nan 8.370 nan 0.000 0.532 223 Q N -0.531 119.256 119.800 -0.022 0.000 2.319 223 Q HA 0.245 4.583 4.340 -0.003 0.000 0.202 223 Q C 1.065 177.053 176.000 -0.021 0.000 0.896 223 Q CA 0.424 56.215 55.803 -0.019 0.000 0.942 223 Q CB 0.865 29.593 28.738 -0.017 0.000 1.083 223 Q HN 0.490 nan 8.270 nan 0.000 0.510 224 G N 1.892 110.676 108.800 -0.027 0.000 2.157 224 G HA2 -0.195 3.763 3.960 -0.003 0.000 0.248 224 G HA3 -0.195 3.763 3.960 -0.003 0.000 0.248 224 G C -0.062 174.817 174.900 -0.035 0.000 0.979 224 G CA -0.233 44.849 45.100 -0.029 0.000 0.650 224 G HN 0.242 nan 8.290 nan 0.000 0.529 225 N N 1.026 119.702 118.700 -0.039 0.000 2.520 225 N HA 0.366 5.104 4.740 -0.003 0.000 0.273 225 N C 0.100 175.563 175.510 -0.077 0.000 1.155 225 N CA 0.354 53.378 53.050 -0.044 0.000 0.967 225 N CB 0.945 39.410 38.487 -0.035 0.000 1.092 225 N HN 0.121 nan 8.380 nan 0.000 0.457 226 T N 2.321 116.816 114.554 -0.098 0.000 2.727 226 T HA 0.189 4.537 4.350 -0.003 0.000 0.295 226 T C 1.800 176.397 174.700 -0.172 0.000 0.915 226 T CA -0.324 61.657 62.100 -0.197 0.000 1.066 226 T CB -0.089 68.612 68.868 -0.279 0.000 0.891 226 T HN 0.457 nan 8.240 nan 0.000 0.516 227 I N 0.051 120.518 120.570 -0.171 0.000 3.526 227 I HA 0.451 4.619 4.170 -0.003 0.000 0.294 227 I C 0.584 176.644 176.117 -0.094 0.000 1.229 227 I CA 0.073 61.312 61.300 -0.102 0.000 1.408 227 I CB 0.272 38.233 38.000 -0.066 0.000 1.127 227 I HN 0.239 nan 8.210 nan 0.000 0.439 228 K N 0.355 120.651 120.400 -0.173 0.000 2.495 228 K HA 0.619 4.937 4.320 -0.003 0.000 0.268 228 K C -1.701 174.743 176.600 -0.260 0.000 1.008 228 K CA -0.623 55.612 56.287 -0.088 0.000 0.882 228 K CB 2.651 35.141 32.500 -0.016 0.000 1.443 228 K HN -0.136 nan 8.250 nan 0.000 0.447 229 F N 0.833 120.807 119.950 0.039 0.000 2.576 229 F HA 0.526 5.052 4.527 -0.002 0.000 0.313 229 F C -0.351 175.489 175.800 0.067 0.000 1.078 229 F CA -0.918 57.110 58.000 0.047 0.000 0.921 229 F CB 1.638 40.666 39.000 0.046 0.000 1.232 229 F HN 0.270 nan 8.300 nan 0.000 0.459 230 I N 1.697 122.428 120.570 0.268 0.000 2.378 230 I HA 0.723 4.892 4.170 -0.003 0.000 0.291 230 I C -0.395 175.862 176.117 0.233 0.000 0.992 230 I CA -0.253 61.181 61.300 0.224 0.000 1.154 230 I CB 1.110 39.186 38.000 0.127 0.000 1.315 230 I HN 0.656 nan 8.210 nan 0.000 0.448 231 G N 7.991 116.931 108.800 0.233 0.000 2.417 231 G HA2 0.597 4.555 3.960 -0.003 0.000 0.320 231 G HA3 0.597 4.555 3.960 -0.003 0.000 0.320 231 G C -0.908 174.147 174.900 0.258 0.000 1.204 231 G CA -0.691 44.533 45.100 0.206 0.000 0.923 231 G HN 0.550 nan 8.290 nan 0.000 0.466 232 M N 1.815 121.558 119.600 0.238 0.000 2.243 232 M HA 0.361 4.839 4.480 -0.003 0.000 0.324 232 M C -0.879 175.569 176.300 0.247 0.000 1.031 232 M CA -0.699 54.758 55.300 0.262 0.000 0.949 232 M CB 2.457 35.173 32.600 0.194 0.000 1.615 232 M HN 0.394 nan 8.290 nan 0.000 0.430 233 Q N 1.934 121.903 119.800 0.283 0.000 2.342 233 Q HA 0.730 5.068 4.340 -0.003 0.000 0.267 233 Q C -1.182 174.955 176.000 0.229 0.000 1.038 233 Q CA -0.580 55.387 55.803 0.274 0.000 0.832 233 Q CB 2.809 31.755 28.738 0.345 0.000 1.323 233 Q HN 0.508 nan 8.270 nan 0.000 0.448 234 V N 1.244 121.285 119.914 0.212 0.000 2.577 234 V HA 0.311 4.429 4.120 -0.003 0.000 0.303 234 V C -0.623 175.598 176.094 0.212 0.000 1.042 234 V CA -0.916 61.488 62.300 0.174 0.000 0.872 234 V CB 1.800 33.705 31.823 0.136 0.000 0.998 234 V HN 0.767 nan 8.190 nan 0.000 0.423 235 E N 3.722 124.024 120.200 0.170 0.000 2.223 235 E HA 0.356 4.704 4.350 -0.003 0.000 0.282 235 E C -0.598 176.109 176.600 0.178 0.000 1.046 235 E CA -0.467 56.061 56.400 0.214 0.000 0.857 235 E CB 1.407 31.113 29.700 0.009 0.000 1.055 235 E HN 0.530 nan 8.360 nan 0.000 0.409 236 V N 4.729 124.784 119.914 0.235 0.000 2.599 236 V HA -0.057 4.061 4.120 -0.003 0.000 0.300 236 V C 0.753 176.940 176.094 0.156 0.000 1.034 236 V CA 0.280 62.690 62.300 0.183 0.000 1.115 236 V CB 0.763 32.715 31.823 0.214 0.000 0.934 236 V HN 0.786 nan 8.190 nan 0.000 0.485 237 S N 4.680 120.453 115.700 0.121 0.000 2.614 237 S HA 0.220 4.688 4.470 -0.003 0.000 0.265 237 S C 0.950 175.599 174.600 0.082 0.000 1.303 237 S CA -0.373 57.893 58.200 0.110 0.000 1.000 237 S CB 0.827 64.118 63.200 0.153 0.000 0.935 237 S HN 0.697 nan 8.310 nan 0.000 0.551 238 K N 0.506 120.899 120.400 -0.013 0.000 2.211 238 K HA 0.009 4.327 4.320 -0.003 0.000 0.203 238 K C 0.115 176.607 176.600 -0.180 0.000 1.050 238 K CA 0.915 57.117 56.287 -0.143 0.000 0.945 238 K CB -0.406 31.907 32.500 -0.311 0.000 0.732 238 K HN 0.596 nan 8.250 nan 0.000 0.451 239 Y N 0.000 120.319 120.300 0.032 0.000 2.660 239 Y HA 0.000 4.548 4.550 -0.003 0.000 0.201 239 Y CA 0.000 58.114 58.100 0.023 0.000 1.940 239 Y CB 0.000 38.470 38.460 0.016 0.000 1.050 239 Y HN 0.000 nan 8.280 nan 0.000 0.758