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 2qkk_1_N DATA FIRST_RESID 135 DATA SEQUENCE HMGDFVVVYT DGCCSSNXRR RPRAGIGVYW GPGHPLNVGI RLPGRQTNQR DATA SEQUENCE AEIHAACKAI EQAKTQNINK LVLYTNSMFT INGITNWVQG WKKNGWKTSA DATA SEQUENCE GKEVINKEDF VALERLTQGM DIQWMHVPGH SGFIGNEEAD RLAREGA 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 135 H HA 0.000 nan 4.556 nan 0.000 0.296 135 H C 0.000 175.350 175.328 0.037 0.000 0.993 135 H CA 0.000 56.067 56.048 0.031 0.000 1.023 135 H CB 0.000 29.781 29.762 0.031 0.000 1.292 136 M N 1.332 120.952 119.600 0.033 0.000 2.480 136 M HA 0.778 5.258 4.480 -0.000 0.000 0.320 136 M C 0.996 177.319 176.300 0.038 0.000 1.141 136 M CA -0.343 54.974 55.300 0.028 0.000 1.102 136 M CB -0.733 31.875 32.600 0.013 0.000 1.249 136 M HN 1.622 nan 8.290 nan 0.000 0.446 137 G N 0.588 109.431 108.800 0.073 0.000 2.690 137 G HA2 0.435 4.395 3.960 -0.000 0.000 0.239 137 G HA3 0.435 4.395 3.960 -0.000 0.000 0.239 137 G C -0.648 174.288 174.900 0.061 0.000 1.233 137 G CA 0.057 45.232 45.100 0.125 0.000 0.847 137 G HN 0.825 nan 8.290 nan 0.000 0.588 138 D N -0.040 120.426 120.400 0.109 0.000 2.363 138 D HA 0.426 5.066 4.640 -0.000 0.000 0.258 138 D C -0.732 175.633 176.300 0.108 0.000 1.259 138 D CA -0.064 53.950 54.000 0.022 0.000 0.921 138 D CB 0.753 41.567 40.800 0.023 0.000 1.201 138 D HN 0.415 nan 8.370 nan 0.000 0.524 139 F N -0.160 119.785 119.950 -0.007 0.000 2.628 139 F HA 0.685 5.212 4.527 -0.000 0.000 0.309 139 F C -1.585 174.213 175.800 -0.002 0.000 1.108 139 F CA -1.399 56.594 58.000 -0.013 0.000 0.971 139 F CB 0.762 39.744 39.000 -0.030 0.000 1.279 139 F HN 0.006 nan 8.300 nan 0.000 0.441 140 V N 4.031 124.042 119.914 0.161 0.000 2.617 140 V HA 0.811 4.930 4.120 -0.000 0.000 0.298 140 V C -0.916 175.314 176.094 0.227 0.000 1.048 140 V CA -0.513 61.860 62.300 0.122 0.000 0.964 140 V CB 1.796 33.712 31.823 0.154 0.000 1.004 140 V HN 0.847 nan 8.190 nan 0.000 0.466 141 V N 5.860 125.862 119.914 0.147 0.000 2.850 141 V HA 0.763 4.883 4.120 -0.000 0.000 0.315 141 V C -0.188 175.807 176.094 -0.164 0.000 1.064 141 V CA -0.383 61.936 62.300 0.031 0.000 0.979 141 V CB 1.761 33.593 31.823 0.016 0.000 1.039 141 V HN 0.834 nan 8.190 nan 0.000 0.452 142 V N 2.682 122.336 119.914 -0.433 0.000 3.023 142 V HA 0.524 4.644 4.120 -0.000 0.000 0.294 142 V C -2.179 173.557 176.094 -0.596 0.000 1.324 142 V CA -0.484 61.377 62.300 -0.731 0.000 0.979 142 V CB 2.233 33.232 31.823 -1.373 0.000 1.093 142 V HN 0.727 nan 8.190 nan 0.000 0.434 143 Y N 3.849 124.008 120.300 -0.235 0.000 2.331 143 Y HA 0.703 5.253 4.550 -0.000 0.000 0.338 143 Y C 0.776 176.613 175.900 -0.105 0.000 0.992 143 Y CA -0.160 57.888 58.100 -0.087 0.000 1.121 143 Y CB 2.085 40.517 38.460 -0.046 0.000 1.184 143 Y HN 0.754 nan 8.280 nan 0.000 0.469 144 T N -0.420 114.197 114.554 0.104 0.000 2.912 144 T HA 0.605 4.955 4.350 -0.000 0.000 0.288 144 T C -1.074 173.696 174.700 0.117 0.000 1.030 144 T CA -0.728 61.419 62.100 0.077 0.000 1.020 144 T CB 2.042 70.955 68.868 0.075 0.000 1.056 144 T HN 0.626 nan 8.240 nan 0.000 0.480 145 D N 0.921 121.378 120.400 0.095 0.000 2.266 145 D HA 0.251 4.891 4.640 -0.000 0.000 0.218 145 D C 0.171 176.515 176.300 0.073 0.000 1.311 145 D CA -0.369 53.683 54.000 0.087 0.000 0.918 145 D CB 0.891 41.727 40.800 0.060 0.000 1.530 145 D HN 0.972 nan 8.370 nan 0.000 0.514 146 G N 0.913 109.764 108.800 0.084 0.000 2.537 146 G HA2 0.581 4.541 3.960 -0.000 0.000 0.273 146 G HA3 0.581 4.541 3.960 -0.000 0.000 0.273 146 G C 0.287 175.219 174.900 0.054 0.000 1.189 146 G CA -0.069 45.075 45.100 0.072 0.000 0.881 146 G HN 0.702 nan 8.290 nan 0.000 0.535 147 C N -2.057 117.267 119.300 0.040 0.000 3.285 147 C HA 0.745 5.205 4.460 -0.000 0.000 0.325 147 C C -0.746 174.254 174.990 0.017 0.000 1.304 147 C CA -1.365 57.669 59.018 0.026 0.000 1.319 147 C CB 1.148 28.898 27.740 0.018 0.000 1.640 147 C HN 1.021 nan 8.230 nan 0.000 0.477 148 C N 3.030 122.335 119.300 0.010 0.000 2.919 148 C HA 0.698 5.158 4.460 -0.000 0.000 0.337 148 C C 0.428 175.418 174.990 0.000 0.000 1.039 148 C CA 0.329 59.349 59.018 0.004 0.000 1.373 148 C CB -0.154 27.587 27.740 0.001 0.000 1.843 148 C HN 1.324 nan 8.230 nan 0.000 0.493 149 S N 2.827 118.527 115.700 0.000 0.000 2.580 149 S HA 0.229 4.699 4.470 -0.000 0.000 0.261 149 S C 1.199 175.797 174.600 -0.003 0.000 1.366 149 S CA 1.331 59.530 58.200 -0.002 0.000 0.996 149 S CB 0.593 63.793 63.200 0.000 0.000 0.902 149 S HN 2.011 nan 8.310 nan 0.000 0.566 150 S N 0.795 116.493 115.700 -0.004 0.000 3.309 150 S HA -0.252 4.218 4.470 -0.000 0.000 0.373 150 S C 0.033 174.630 174.600 -0.006 0.000 1.083 150 S CA 1.319 59.516 58.200 -0.004 0.000 1.059 150 S CB -1.761 61.437 63.200 -0.003 0.000 0.901 150 S HN 0.849 nan 8.310 nan 0.000 0.505 154 R N 0.655 121.152 120.500 -0.005 0.000 4.078 154 R HA -0.260 4.080 4.340 -0.000 0.000 0.231 154 R C -0.788 175.510 176.300 -0.004 0.000 0.247 154 R CA 2.461 58.559 56.100 -0.004 0.000 0.845 154 R CB -1.026 29.272 30.300 -0.004 0.000 1.012 154 R HN 1.030 nan 8.270 nan 0.000 0.553 155 R N 0.353 120.850 120.500 -0.004 0.000 3.107 155 R HA 0.463 4.803 4.340 -0.000 0.000 0.224 155 R C -2.551 173.747 176.300 -0.004 0.000 1.734 155 R CA -0.307 55.790 56.100 -0.004 0.000 1.303 155 R CB 0.373 30.672 30.300 -0.003 0.000 1.570 155 R HN 0.409 nan 8.270 nan 0.000 0.606 156 P HA 0.141 nan 4.420 nan 0.000 0.262 156 P C -0.534 176.763 177.300 -0.005 0.000 1.199 156 P CA 0.051 63.148 63.100 -0.006 0.000 0.763 156 P CB 0.570 32.265 31.700 -0.008 0.000 0.790 157 R N 2.747 123.245 120.500 -0.002 0.000 2.229 157 R HA 0.607 4.947 4.340 -0.000 0.000 0.332 157 R C -0.242 176.059 176.300 0.001 0.000 0.989 157 R CA -0.592 55.508 56.100 -0.000 0.000 0.842 157 R CB 1.336 31.637 30.300 0.003 0.000 1.119 157 R HN 0.426 nan 8.270 nan 0.000 0.456 158 A N 2.232 125.052 122.820 -0.001 0.000 2.290 158 A HA 0.673 4.993 4.320 -0.000 0.000 0.310 158 A C -0.011 177.580 177.584 0.011 0.000 1.202 158 A CA -0.470 51.568 52.037 0.001 0.000 0.837 158 A CB 1.368 20.362 19.000 -0.011 0.000 1.139 158 A HN 0.774 nan 8.150 nan 0.000 0.509 159 G N 0.877 109.689 108.800 0.020 0.000 2.482 159 G HA2 0.609 4.569 3.960 -0.000 0.000 0.317 159 G HA3 0.609 4.569 3.960 -0.000 0.000 0.317 159 G C -0.945 173.981 174.900 0.043 0.000 1.241 159 G CA -0.533 44.584 45.100 0.030 0.000 0.967 159 G HN 0.664 nan 8.290 nan 0.000 0.482 160 I N 0.975 121.578 120.570 0.055 0.000 2.465 160 I HA 0.580 4.749 4.170 -0.000 0.000 0.291 160 I C 0.548 176.709 176.117 0.074 0.000 1.014 160 I CA -0.698 60.645 61.300 0.071 0.000 1.093 160 I CB 2.346 40.399 38.000 0.088 0.000 1.267 160 I HN 0.605 nan 8.210 nan 0.000 0.431 161 G N 3.978 112.822 108.800 0.075 0.000 2.498 161 G HA2 0.678 4.638 3.960 -0.000 0.000 0.312 161 G HA3 0.678 4.638 3.960 -0.000 0.000 0.312 161 G C -1.614 173.334 174.900 0.080 0.000 1.230 161 G CA -0.656 44.492 45.100 0.080 0.000 0.968 161 G HN 0.431 nan 8.290 nan 0.000 0.481 162 V N 1.225 121.194 119.914 0.091 0.000 2.770 162 V HA 0.471 4.591 4.120 -0.000 0.000 0.280 162 V C -2.289 173.839 176.094 0.057 0.000 1.189 162 V CA -0.839 61.476 62.300 0.025 0.000 0.932 162 V CB 0.927 32.757 31.823 0.012 0.000 1.065 162 V HN 0.940 nan 8.190 nan 0.000 0.462 163 Y N 6.740 126.977 120.300 -0.105 0.000 2.342 163 Y HA 0.576 5.126 4.550 0.000 0.000 0.338 163 Y C -0.080 175.743 175.900 -0.130 0.000 0.965 163 Y CA -0.543 57.542 58.100 -0.025 0.000 1.159 163 Y CB 1.752 40.237 38.460 0.042 0.000 1.157 163 Y HN 0.739 nan 8.280 nan 0.000 0.486 164 W N 3.873 124.977 121.300 -0.327 0.000 2.942 164 W HA 0.504 5.164 4.660 0.000 0.000 0.263 164 W C 0.792 177.027 176.519 -0.473 0.000 1.296 164 W CA 0.907 57.995 57.345 -0.430 0.000 1.504 164 W CB 0.524 29.442 29.460 -0.903 0.000 1.096 164 W HN 0.927 nan 8.180 nan 0.000 0.639 165 G N -0.807 107.509 108.800 -0.807 0.000 2.339 165 G HA2 0.143 4.103 3.960 -0.000 0.000 0.302 165 G HA3 0.143 4.103 3.960 -0.000 0.000 0.302 165 G C -3.085 171.401 174.900 -0.690 0.000 1.425 165 G CA -1.368 43.343 45.100 -0.650 0.000 0.899 165 G HN -0.388 nan 8.290 nan 0.000 0.619 166 P HA 0.307 nan 4.420 nan 0.000 0.269 166 P C 1.292 178.597 177.300 0.009 0.000 1.209 166 P CA 1.668 64.776 63.100 0.013 0.000 0.776 166 P CB 1.070 32.839 31.700 0.115 0.000 0.876 167 G N 1.041 109.864 108.800 0.037 0.000 2.413 167 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.259 167 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.259 167 G C 0.689 175.602 174.900 0.023 0.000 1.003 167 G CA 0.666 45.781 45.100 0.026 0.000 0.629 167 G HN 0.907 nan 8.290 nan 0.000 0.548 168 H N 2.968 121.991 119.070 -0.078 0.000 3.177 168 H HA 0.027 4.583 4.556 -0.000 0.000 0.313 168 H C -0.280 175.017 175.328 -0.052 0.000 0.983 168 H CA 0.254 56.255 56.048 -0.078 0.000 1.358 168 H CB 1.163 30.871 29.762 -0.090 0.000 1.294 168 H HN 0.287 nan 8.280 nan 0.000 0.587 169 P HA -0.111 nan 4.420 nan 0.000 0.229 169 P C 1.404 178.781 177.300 0.128 0.000 1.160 169 P CA 0.360 63.466 63.100 0.010 0.000 0.777 169 P CB 0.474 32.092 31.700 -0.137 0.000 0.814 170 L N -0.425 121.003 121.223 0.342 0.000 2.509 170 L HA 0.211 4.551 4.340 -0.000 0.000 0.222 170 L C 0.371 177.374 176.870 0.222 0.000 1.123 170 L CA 0.224 55.117 54.840 0.088 0.000 0.856 170 L CB -1.554 40.270 42.059 -0.392 0.000 0.985 170 L HN -0.168 nan 8.230 nan 0.000 0.456 171 N N -0.150 118.719 118.700 0.283 0.000 2.411 171 N HA 0.097 4.837 4.740 -0.000 0.000 0.261 171 N C -0.579 175.054 175.510 0.205 0.000 1.248 171 N CA 0.311 53.523 53.050 0.269 0.000 0.885 171 N CB 0.682 39.278 38.487 0.182 0.000 1.062 171 N HN -0.166 nan 8.380 nan 0.000 0.471 172 V N 0.071 120.107 119.914 0.203 0.000 2.735 172 V HA 0.789 4.909 4.120 -0.000 0.000 0.310 172 V C 0.612 176.782 176.094 0.126 0.000 1.061 172 V CA -0.989 61.401 62.300 0.151 0.000 0.913 172 V CB 2.163 34.077 31.823 0.152 0.000 1.005 172 V HN 0.686 nan 8.190 nan 0.000 0.428 173 G N 4.547 113.407 108.800 0.100 0.000 3.329 173 G HA2 0.664 4.624 3.960 -0.000 0.000 0.313 173 G HA3 0.664 4.624 3.960 -0.000 0.000 0.313 173 G C -0.737 174.204 174.900 0.068 0.000 1.611 173 G CA -0.277 44.873 45.100 0.083 0.000 0.991 173 G HN 0.746 nan 8.290 nan 0.000 0.508 174 I N -1.942 118.669 120.570 0.068 0.000 3.237 174 I HA 0.750 4.920 4.170 -0.000 0.000 0.308 174 I C -0.047 176.100 176.117 0.050 0.000 1.093 174 I CA -1.685 59.649 61.300 0.058 0.000 1.001 174 I CB 1.964 40.002 38.000 0.063 0.000 1.245 174 I HN 0.209 nan 8.210 nan 0.000 0.485 175 R N 1.192 121.717 120.500 0.041 0.000 2.532 175 R HA 0.577 4.917 4.340 -0.000 0.000 0.272 175 R C -1.142 175.177 176.300 0.032 0.000 1.032 175 R CA -0.721 55.398 56.100 0.031 0.000 1.089 175 R CB 1.472 31.786 30.300 0.023 0.000 1.098 175 R HN 0.656 nan 8.270 nan 0.000 0.526 176 L N 4.255 125.489 121.223 0.018 0.000 2.312 176 L HA 0.511 4.851 4.340 -0.000 0.000 0.281 176 L C -2.278 174.585 176.870 -0.011 0.000 1.070 176 L CA -1.878 52.965 54.840 0.005 0.000 0.805 176 L CB 1.290 43.336 42.059 -0.022 0.000 1.174 176 L HN 0.569 nan 8.230 nan 0.000 0.434 177 P HA 0.417 nan 4.420 nan 0.000 0.282 177 P C 0.062 177.334 177.300 -0.047 0.000 1.249 177 P CA 0.382 63.475 63.100 -0.012 0.000 0.806 177 P CB 1.349 33.060 31.700 0.018 0.000 0.984 178 G N 2.505 111.287 108.800 -0.031 0.000 2.512 178 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.254 178 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.254 178 G C -0.281 174.593 174.900 -0.044 0.000 1.199 178 G CA -0.198 44.878 45.100 -0.039 0.000 0.941 178 G HN 0.831 nan 8.290 nan 0.000 0.569 179 R N 0.813 121.281 120.500 -0.052 0.000 2.446 179 R HA 0.361 4.701 4.340 -0.000 0.000 0.314 179 R C -0.086 176.182 176.300 -0.053 0.000 1.003 179 R CA 0.243 56.316 56.100 -0.044 0.000 1.018 179 R CB 0.056 30.333 30.300 -0.038 0.000 0.945 179 R HN 0.434 nan 8.270 nan 0.000 0.419 180 Q N 2.695 122.473 119.800 -0.036 0.000 2.369 180 Q HA 0.139 4.478 4.340 -0.000 0.000 0.247 180 Q C -0.619 175.367 176.000 -0.024 0.000 1.083 180 Q CA 0.295 56.080 55.803 -0.031 0.000 0.905 180 Q CB 1.463 30.189 28.738 -0.019 0.000 1.305 180 Q HN 0.696 nan 8.270 nan 0.000 0.465 181 T N -1.336 113.203 114.554 -0.025 0.000 2.916 181 T HA 0.276 4.626 4.350 -0.000 0.000 0.305 181 T C 0.904 175.603 174.700 -0.001 0.000 1.119 181 T CA -0.759 61.333 62.100 -0.013 0.000 1.008 181 T CB 1.191 70.053 68.868 -0.011 0.000 1.129 181 T HN 0.646 nan 8.240 nan 0.000 0.480 182 N N 2.074 120.774 118.700 0.000 0.000 2.217 182 N HA -0.414 4.326 4.740 -0.000 0.000 0.195 182 N C 1.406 176.939 175.510 0.039 0.000 0.950 182 N CA 2.859 55.915 53.050 0.010 0.000 0.910 182 N CB -0.203 38.280 38.487 -0.007 0.000 1.073 182 N HN 0.895 nan 8.380 nan 0.000 0.663 183 Q N -0.928 118.906 119.800 0.056 0.000 2.402 183 Q HA 0.160 4.500 4.340 -0.000 0.000 0.231 183 Q C 2.009 178.078 176.000 0.114 0.000 0.888 183 Q CA -0.362 55.517 55.803 0.126 0.000 0.938 183 Q CB -0.160 28.723 28.738 0.242 0.000 1.086 183 Q HN 0.310 nan 8.270 nan 0.000 0.543 184 R N 1.119 121.656 120.500 0.062 0.000 2.154 184 R HA -0.189 4.151 4.340 -0.000 0.000 0.248 184 R C 2.135 178.426 176.300 -0.016 0.000 1.155 184 R CA 1.683 57.780 56.100 -0.004 0.000 0.979 184 R CB -0.331 29.909 30.300 -0.101 0.000 0.869 184 R HN 0.387 nan 8.270 nan 0.000 0.452 185 A N 0.775 123.600 122.820 0.008 0.000 1.826 185 A HA -0.183 4.136 4.320 -0.000 0.000 0.214 185 A C 1.924 179.568 177.584 0.100 0.000 1.212 185 A CA 1.296 53.359 52.037 0.043 0.000 0.605 185 A CB -0.626 18.393 19.000 0.032 0.000 0.861 185 A HN 0.248 nan 8.150 nan 0.000 0.447 186 E N -0.206 120.053 120.200 0.098 0.000 2.279 186 E HA -0.234 4.116 4.350 -0.000 0.000 0.205 186 E C 1.543 178.217 176.600 0.123 0.000 1.028 186 E CA 1.709 58.180 56.400 0.118 0.000 0.830 186 E CB -0.291 29.492 29.700 0.138 0.000 0.736 186 E HN 0.669 nan 8.360 nan 0.000 0.478 187 I N -1.592 119.043 120.570 0.107 0.000 3.081 187 I HA -0.084 4.086 4.170 -0.000 0.000 0.274 187 I C 1.621 177.798 176.117 0.100 0.000 1.178 187 I CA 0.495 61.822 61.300 0.045 0.000 1.460 187 I CB -0.039 37.882 38.000 -0.131 0.000 1.137 187 I HN 0.140 nan 8.210 nan 0.000 0.443 188 H N 0.636 119.707 119.070 0.002 0.000 2.555 188 H HA 0.108 4.664 4.556 -0.000 0.000 0.269 188 H C 2.067 177.426 175.328 0.052 0.000 0.988 188 H CA 0.723 56.785 56.048 0.024 0.000 1.178 188 H CB 0.505 30.279 29.762 0.021 0.000 1.373 188 H HN 0.491 nan 8.280 nan 0.000 0.588 189 A N 0.680 123.599 122.820 0.165 0.000 1.970 189 A HA 0.052 4.372 4.320 -0.000 0.000 0.216 189 A C 2.508 180.156 177.584 0.107 0.000 1.170 189 A CA 1.045 53.157 52.037 0.124 0.000 0.645 189 A CB -0.246 18.822 19.000 0.113 0.000 0.816 189 A HN 0.389 nan 8.150 nan 0.000 0.447 190 A N -1.308 121.591 122.820 0.132 0.000 1.903 190 A HA -0.050 4.270 4.320 -0.000 0.000 0.213 190 A C 2.139 179.798 177.584 0.125 0.000 1.185 190 A CA 1.253 53.389 52.037 0.165 0.000 0.628 190 A CB -1.171 18.046 19.000 0.362 0.000 0.830 190 A HN 0.519 nan 8.150 nan 0.000 0.446 191 C N -0.541 118.805 119.300 0.078 0.000 2.401 191 C HA -0.074 4.385 4.460 -0.000 0.000 0.286 191 C C 2.653 177.667 174.990 0.040 0.000 1.332 191 C CA 1.702 60.728 59.018 0.012 0.000 1.795 191 C CB -0.886 26.750 27.740 -0.174 0.000 1.922 191 C HN 0.689 nan 8.230 nan 0.000 0.520 192 K N 1.409 121.852 120.400 0.071 0.000 2.017 192 K HA 0.150 4.470 4.320 -0.000 0.000 0.207 192 K C 2.149 178.832 176.600 0.139 0.000 1.035 192 K CA 1.635 57.982 56.287 0.101 0.000 0.947 192 K CB -0.780 31.789 32.500 0.115 0.000 0.749 192 K HN 0.185 nan 8.250 nan 0.000 0.443 193 A N 1.340 124.236 122.820 0.126 0.000 1.958 193 A HA -0.196 4.124 4.320 -0.000 0.000 0.221 193 A C 2.258 179.963 177.584 0.203 0.000 1.178 193 A CA 1.961 54.095 52.037 0.163 0.000 0.642 193 A CB -0.958 17.941 19.000 -0.168 0.000 0.816 193 A HN 0.567 nan 8.150 nan 0.000 0.453 194 I N -1.370 119.257 120.570 0.095 0.000 3.001 194 I HA -0.117 4.053 4.170 -0.000 0.000 0.268 194 I C 1.951 178.133 176.117 0.107 0.000 1.267 194 I CA 1.407 62.754 61.300 0.079 0.000 1.472 194 I CB -0.168 37.864 38.000 0.054 0.000 1.089 194 I HN 0.564 nan 8.210 nan 0.000 0.468 195 E N 0.429 120.702 120.200 0.122 0.000 2.038 195 E HA -0.198 4.152 4.350 -0.000 0.000 0.190 195 E C 2.049 178.708 176.600 0.099 0.000 0.967 195 E CA 0.565 57.022 56.400 0.094 0.000 0.816 195 E CB -0.085 29.664 29.700 0.081 0.000 0.784 195 E HN 0.516 nan 8.360 nan 0.000 0.456 196 Q N 0.222 120.104 119.800 0.137 0.000 2.268 196 Q HA -0.226 4.113 4.340 -0.000 0.000 0.210 196 Q C 2.005 178.012 176.000 0.012 0.000 0.988 196 Q CA 1.359 57.202 55.803 0.067 0.000 0.883 196 Q CB -0.218 28.582 28.738 0.103 0.000 0.911 196 Q HN 0.294 nan 8.270 nan 0.000 0.430 197 A N 1.366 124.278 122.820 0.153 0.000 1.902 197 A HA -0.219 4.100 4.320 -0.000 0.000 0.217 197 A C 2.328 179.939 177.584 0.044 0.000 1.181 197 A CA 2.080 54.199 52.037 0.138 0.000 0.623 197 A CB -0.840 18.297 19.000 0.229 0.000 0.818 197 A HN 0.382 nan 8.150 nan 0.000 0.443 198 K N -1.115 119.313 120.400 0.046 0.000 2.155 198 K HA -0.029 4.291 4.320 -0.000 0.000 0.203 198 K C 2.091 178.691 176.600 0.000 0.000 1.052 198 K CA 1.933 58.235 56.287 0.024 0.000 0.948 198 K CB -1.611 30.908 32.500 0.031 0.000 0.728 198 K HN 0.461 nan 8.250 nan 0.000 0.448 199 T N 1.029 115.577 114.554 -0.010 0.000 2.569 199 T HA -0.157 4.193 4.350 -0.000 0.000 0.263 199 T C 1.757 176.423 174.700 -0.056 0.000 1.074 199 T CA 1.468 63.549 62.100 -0.033 0.000 1.176 199 T CB -0.217 68.624 68.868 -0.044 0.000 0.863 199 T HN 0.591 nan 8.240 nan 0.000 0.410 200 Q N 1.348 121.091 119.800 -0.095 0.000 2.476 200 Q HA 0.027 4.367 4.340 -0.000 0.000 0.215 200 Q C -0.242 175.720 176.000 -0.062 0.000 0.966 200 Q CA -0.231 55.511 55.803 -0.103 0.000 0.976 200 Q CB -0.371 28.266 28.738 -0.169 0.000 0.988 200 Q HN 0.372 nan 8.270 nan 0.000 0.526 201 N N 1.451 120.128 118.700 -0.039 0.000 2.696 201 N HA -0.217 4.523 4.740 -0.000 0.000 0.271 201 N C -0.984 174.519 175.510 -0.013 0.000 0.997 201 N CA 0.791 53.830 53.050 -0.019 0.000 0.801 201 N CB -0.552 37.924 38.487 -0.018 0.000 0.913 201 N HN 0.358 nan 8.380 nan 0.000 0.557 202 I N 1.879 122.447 120.570 -0.004 0.000 2.465 202 I HA 0.226 4.396 4.170 -0.000 0.000 0.291 202 I C 0.676 176.808 176.117 0.025 0.000 1.014 202 I CA -0.687 60.620 61.300 0.012 0.000 1.093 202 I CB 1.785 39.798 38.000 0.022 0.000 1.267 202 I HN 0.178 nan 8.210 nan 0.000 0.431 203 N N 5.996 124.710 118.700 0.024 0.000 2.294 203 N HA 0.045 4.785 4.740 -0.000 0.000 0.186 203 N C -0.346 175.174 175.510 0.016 0.000 1.107 203 N CA -0.069 52.994 53.050 0.021 0.000 0.884 203 N CB 0.032 38.529 38.487 0.016 0.000 1.030 203 N HN 0.560 nan 8.380 nan 0.000 0.482 204 K N 1.419 121.835 120.400 0.027 0.000 2.579 204 K HA 0.402 4.722 4.320 -0.000 0.000 0.225 204 K C -0.682 175.942 176.600 0.039 0.000 0.992 204 K CA -0.787 55.509 56.287 0.016 0.000 1.018 204 K CB 0.892 33.407 32.500 0.026 0.000 1.249 204 K HN 0.224 nan 8.250 nan 0.000 0.489 205 L N -0.274 120.941 121.223 -0.014 0.000 2.304 205 L HA 0.782 5.122 4.340 -0.000 0.000 0.268 205 L C -1.082 175.692 176.870 -0.160 0.000 1.010 205 L CA -1.296 53.541 54.840 -0.004 0.000 0.813 205 L CB 1.827 43.897 42.059 0.018 0.000 1.315 205 L HN 0.222 nan 8.230 nan 0.000 0.445 206 V N 2.552 122.370 119.914 -0.160 0.000 2.409 206 V HA 0.427 4.547 4.120 -0.000 0.000 0.291 206 V C -0.143 175.723 176.094 -0.379 0.000 1.020 206 V CA -0.329 61.768 62.300 -0.339 0.000 0.848 206 V CB 1.556 33.163 31.823 -0.360 0.000 0.990 206 V HN 0.627 nan 8.190 nan 0.000 0.430 207 L N 5.555 126.455 121.223 -0.538 0.000 2.317 207 L HA 0.629 4.969 4.340 -0.000 0.000 0.281 207 L C -1.438 175.230 176.870 -0.337 0.000 1.024 207 L CA -0.420 54.139 54.840 -0.469 0.000 0.810 207 L CB 1.458 43.094 42.059 -0.704 0.000 1.240 207 L HN 0.566 nan 8.230 nan 0.000 0.427 208 Y N 2.866 123.046 120.300 -0.200 0.000 2.364 208 Y HA 0.576 5.126 4.550 -0.000 0.000 0.340 208 Y C 0.137 176.100 175.900 0.104 0.000 0.975 208 Y CA -0.307 57.781 58.100 -0.020 0.000 1.089 208 Y CB 2.287 40.742 38.460 -0.009 0.000 1.192 208 Y HN 0.488 nan 8.280 nan 0.000 0.454 209 T N 1.750 116.486 114.554 0.303 0.000 2.942 209 T HA 0.199 4.549 4.350 -0.000 0.000 0.327 209 T C -0.228 174.596 174.700 0.206 0.000 1.360 209 T CA -0.888 61.364 62.100 0.254 0.000 1.055 209 T CB 0.623 69.649 68.868 0.264 0.000 1.261 209 T HN 0.668 nan 8.240 nan 0.000 0.485 210 N N 1.627 120.424 118.700 0.162 0.000 2.461 210 N HA 0.106 4.846 4.740 -0.000 0.000 0.188 210 N C 0.637 176.338 175.510 0.319 0.000 1.134 210 N CA -0.070 53.060 53.050 0.133 0.000 0.878 210 N CB 0.296 38.840 38.487 0.094 0.000 0.972 210 N HN 0.336 nan 8.380 nan 0.000 0.456 211 S N 0.905 116.780 115.700 0.291 0.000 3.072 211 S HA 0.147 4.617 4.470 -0.000 0.000 0.306 211 S C 1.098 175.857 174.600 0.265 0.000 1.207 211 S CA -0.523 57.842 58.200 0.275 0.000 1.008 211 S CB -0.303 63.032 63.200 0.226 0.000 1.390 211 S HN 0.112 nan 8.310 nan 0.000 0.523 212 M N 3.984 123.699 119.600 0.191 0.000 2.358 212 M HA -0.041 4.439 4.480 -0.000 0.000 0.264 212 M C 1.234 177.539 176.300 0.008 0.000 1.064 212 M CA 1.132 56.370 55.300 -0.104 0.000 1.093 212 M CB -0.877 31.512 32.600 -0.353 0.000 1.401 212 M HN 0.853 nan 8.290 nan 0.000 0.440 213 F N 0.692 120.652 119.950 0.017 0.000 2.128 213 F HA -0.129 4.398 4.527 -0.000 0.000 0.295 213 F C 2.123 177.982 175.800 0.099 0.000 1.100 213 F CA 1.807 59.870 58.000 0.105 0.000 1.260 213 F CB -0.766 38.355 39.000 0.202 0.000 1.009 213 F HN 0.088 nan 8.300 nan 0.000 0.476 214 T N 2.014 116.537 114.554 -0.051 0.000 2.652 214 T HA -0.203 4.147 4.350 -0.000 0.000 0.267 214 T C 2.183 176.656 174.700 -0.380 0.000 1.039 214 T CA 2.147 64.109 62.100 -0.231 0.000 1.153 214 T CB -0.591 68.207 68.868 -0.117 0.000 0.863 214 T HN 0.244 nan 8.240 nan 0.000 0.428 215 I N 1.521 121.894 120.570 -0.328 0.000 2.052 215 I HA -0.269 3.901 4.170 -0.000 0.000 0.235 215 I C 2.476 178.250 176.117 -0.571 0.000 1.046 215 I CA 1.646 62.675 61.300 -0.452 0.000 1.308 215 I CB -0.554 37.354 38.000 -0.152 0.000 1.031 215 I HN 0.327 nan 8.210 nan 0.000 0.395 216 N N 0.313 118.664 118.700 -0.581 0.000 2.258 216 N HA -0.170 4.570 4.740 -0.000 0.000 0.187 216 N C 1.771 176.469 175.510 -1.353 0.000 1.012 216 N CA 0.957 53.431 53.050 -0.960 0.000 0.870 216 N CB -0.215 37.648 38.487 -1.040 0.000 0.977 216 N HN 0.496 nan 8.380 nan 0.000 0.434 217 G N 1.476 109.716 108.800 -0.934 0.000 2.505 217 G HA2 -0.209 3.750 3.960 -0.000 0.000 0.214 217 G HA3 -0.209 3.750 3.960 -0.000 0.000 0.214 217 G C 1.391 175.927 174.900 -0.607 0.000 1.237 217 G CA 0.279 44.963 45.100 -0.693 0.000 0.802 217 G HN 0.173 nan 8.290 nan 0.000 0.549 218 I N 1.734 122.120 120.570 -0.307 0.000 2.248 218 I HA -0.166 4.004 4.170 -0.000 0.000 0.248 218 I C 2.923 178.799 176.117 -0.403 0.000 1.107 218 I CA 2.502 63.609 61.300 -0.323 0.000 1.373 218 I CB -0.277 37.362 38.000 -0.600 0.000 1.055 218 I HN 0.366 nan 8.210 nan 0.000 0.418 219 T N -3.033 111.215 114.554 -0.511 0.000 3.031 219 T HA 0.096 4.446 4.350 -0.000 0.000 0.254 219 T C 1.601 176.088 174.700 -0.354 0.000 1.060 219 T CA 0.590 62.475 62.100 -0.358 0.000 1.135 219 T CB -0.167 68.520 68.868 -0.301 0.000 0.896 219 T HN 0.292 nan 8.240 nan 0.000 0.472 220 N N -0.121 118.269 118.700 -0.515 0.000 2.765 220 N HA 0.134 4.874 4.740 -0.000 0.000 0.230 220 N C 1.597 176.825 175.510 -0.470 0.000 1.022 220 N CA 0.470 53.234 53.050 -0.476 0.000 1.106 220 N CB -0.406 37.755 38.487 -0.544 0.000 1.527 220 N HN 0.289 nan 8.380 nan 0.000 0.507 221 W N 3.290 124.180 121.300 -0.684 0.000 2.317 221 W HA -0.144 4.516 4.660 -0.000 0.000 0.318 221 W C 2.407 178.150 176.519 -1.293 0.000 1.227 221 W CA 1.328 58.018 57.345 -1.092 0.000 1.269 221 W CB -1.587 26.949 29.460 -1.539 0.000 1.155 221 W HN -0.033 nan 8.180 nan 0.000 0.484 222 V N 0.107 119.457 119.914 -0.941 0.000 2.277 222 V HA -0.402 3.718 4.120 -0.000 0.000 0.255 222 V C 2.069 177.930 176.094 -0.387 0.000 1.074 222 V CA 2.764 64.718 62.300 -0.577 0.000 1.058 222 V CB -1.566 30.088 31.823 -0.281 0.000 0.656 222 V HN 0.277 nan 8.190 nan 0.000 0.449 223 Q N 1.093 120.704 119.800 -0.316 0.000 2.133 223 Q HA -0.107 4.233 4.340 -0.000 0.000 0.208 223 Q C 2.413 178.288 176.000 -0.208 0.000 0.991 223 Q CA 2.263 57.943 55.803 -0.204 0.000 0.867 223 Q CB -0.719 27.916 28.738 -0.172 0.000 0.911 223 Q HN 0.827 nan 8.270 nan 0.000 0.417 224 G N -0.254 108.370 108.800 -0.294 0.000 2.425 224 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.213 224 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.213 224 G C 0.628 175.407 174.900 -0.201 0.000 1.201 224 G CA 0.396 45.355 45.100 -0.236 0.000 0.799 224 G HN 0.297 nan 8.290 nan 0.000 0.534 225 W N 1.885 122.926 121.300 -0.432 0.000 2.279 225 W HA -0.131 4.529 4.660 -0.000 0.000 0.298 225 W C 2.393 178.403 176.519 -0.849 0.000 1.228 225 W CA 1.412 58.310 57.345 -0.744 0.000 1.230 225 W CB -0.551 28.192 29.460 -1.196 0.000 1.138 225 W HN 0.219 nan 8.180 nan 0.000 0.532 226 K N 0.709 120.904 120.400 -0.342 0.000 1.969 226 K HA -0.182 4.137 4.320 -0.000 0.000 0.216 226 K C 1.678 178.278 176.600 0.000 0.000 1.048 226 K CA 1.962 58.192 56.287 -0.095 0.000 0.948 226 K CB -1.013 31.487 32.500 -0.000 0.000 0.726 226 K HN 0.280 nan 8.250 nan 0.000 0.442 227 K N 0.895 121.284 120.400 -0.020 0.000 2.504 227 K HA -0.050 4.270 4.320 -0.000 0.000 0.195 227 K C 1.698 178.303 176.600 0.009 0.000 1.036 227 K CA 1.018 57.309 56.287 0.008 0.000 0.984 227 K CB -0.235 32.259 32.500 -0.009 0.000 0.788 227 K HN 0.289 nan 8.250 nan 0.000 0.488 228 N N 0.754 119.445 118.700 -0.014 0.000 2.300 228 N HA -0.095 4.645 4.740 -0.000 0.000 0.179 228 N C 0.926 176.466 175.510 0.049 0.000 1.016 228 N CA 0.835 53.889 53.050 0.008 0.000 0.876 228 N CB 0.277 38.775 38.487 0.017 0.000 0.979 228 N HN 0.245 nan 8.380 nan 0.000 0.432 229 G N -0.599 108.260 108.800 0.098 0.000 2.131 229 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.201 229 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.201 229 G C -0.433 174.639 174.900 0.286 0.000 1.000 229 G CA -0.129 45.086 45.100 0.192 0.000 0.680 229 G HN 0.432 nan 8.290 nan 0.000 0.514 230 W N -1.048 120.259 121.300 0.012 0.000 5.963 230 W HA -0.156 4.504 4.660 0.000 0.000 0.400 230 W C 0.681 177.102 176.519 -0.163 0.000 1.530 230 W CA 0.974 58.257 57.345 -0.103 0.000 1.004 230 W CB -1.274 28.113 29.460 -0.120 0.000 2.706 230 W HN 0.307 nan 8.180 nan 0.000 1.495 231 K N -0.330 120.078 120.400 0.014 0.000 2.156 231 K HA 0.588 4.908 4.320 -0.000 0.000 0.250 231 K C 1.044 177.627 176.600 -0.028 0.000 0.955 231 K CA -0.405 55.879 56.287 -0.005 0.000 0.855 231 K CB 0.987 33.500 32.500 0.023 0.000 1.101 231 K HN -0.126 nan 8.250 nan 0.000 0.434 232 T N 0.036 114.567 114.554 -0.038 0.000 3.449 232 T HA -0.048 4.302 4.350 -0.000 0.000 0.387 232 T C 1.339 176.035 174.700 -0.007 0.000 1.222 232 T CA -0.112 61.974 62.100 -0.024 0.000 1.008 232 T CB 0.063 68.907 68.868 -0.040 0.000 1.688 232 T HN 0.562 nan 8.240 nan 0.000 0.542 233 S N -0.795 114.884 115.700 -0.035 0.000 2.535 233 S HA 0.352 4.822 4.470 -0.000 0.000 0.214 233 S C 1.097 175.676 174.600 -0.036 0.000 0.980 233 S CA 0.088 58.259 58.200 -0.050 0.000 0.907 233 S CB -0.328 62.822 63.200 -0.084 0.000 0.790 233 S HN 0.688 nan 8.310 nan 0.000 0.510 234 A N -0.053 122.750 122.820 -0.030 0.000 2.616 234 A HA 0.633 4.952 4.320 -0.000 0.000 0.294 234 A C 1.118 178.691 177.584 -0.017 0.000 1.091 234 A CA 0.108 52.131 52.037 -0.023 0.000 0.971 234 A CB -0.667 18.318 19.000 -0.025 0.000 1.222 234 A HN 1.103 nan 8.150 nan 0.000 0.521 235 G N 0.677 109.468 108.800 -0.014 0.000 2.356 235 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.296 235 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.296 235 G C 0.154 175.048 174.900 -0.009 0.000 1.022 235 G CA 0.943 46.039 45.100 -0.007 0.000 0.961 235 G HN 0.470 nan 8.290 nan 0.000 0.510 236 K N -0.689 119.701 120.400 -0.017 0.000 2.312 236 K HA 0.517 4.837 4.320 -0.000 0.000 0.236 236 K C 0.159 176.743 176.600 -0.027 0.000 1.079 236 K CA -0.955 55.320 56.287 -0.020 0.000 0.900 236 K CB 0.797 33.283 32.500 -0.023 0.000 1.297 236 K HN 0.118 nan 8.250 nan 0.000 0.498 237 E N 1.662 121.846 120.200 -0.027 0.000 2.316 237 E HA 0.026 4.376 4.350 -0.000 0.000 0.275 237 E C -0.368 176.193 176.600 -0.065 0.000 1.029 237 E CA -0.168 56.213 56.400 -0.032 0.000 0.871 237 E CB 1.229 30.916 29.700 -0.021 0.000 1.022 237 E HN 0.238 nan 8.360 nan 0.000 0.418 238 V N 6.979 126.821 119.914 -0.121 0.000 1.935 238 V HA -0.036 4.084 4.120 -0.000 0.000 0.262 238 V C 1.459 177.495 176.094 -0.096 0.000 1.726 238 V CA 0.351 62.497 62.300 -0.257 0.000 1.656 238 V CB -1.909 29.465 31.823 -0.749 0.000 1.532 238 V HN 0.715 nan 8.190 nan 0.000 0.509 239 I N 2.075 122.632 120.570 -0.021 0.000 3.642 239 I HA -0.473 3.697 4.170 -0.000 0.000 0.171 239 I C 1.751 177.917 176.117 0.081 0.000 0.746 239 I CA 2.469 63.788 61.300 0.032 0.000 1.031 239 I CB -0.742 37.289 38.000 0.052 0.000 0.825 239 I HN 0.578 nan 8.210 nan 0.000 0.296 240 N N 1.426 120.236 118.700 0.183 0.000 2.551 240 N HA -0.081 4.659 4.740 -0.000 0.000 0.199 240 N C 1.449 177.147 175.510 0.312 0.000 1.277 240 N CA 0.229 53.439 53.050 0.267 0.000 0.870 240 N CB -0.104 38.644 38.487 0.434 0.000 1.028 240 N HN 0.465 nan 8.380 nan 0.000 0.452 241 K N 2.044 122.554 120.400 0.182 0.000 2.013 241 K HA -0.265 4.055 4.320 -0.000 0.000 0.225 241 K C 1.521 178.134 176.600 0.022 0.000 1.056 241 K CA 1.653 58.001 56.287 0.101 0.000 0.971 241 K CB -0.222 32.186 32.500 -0.153 0.000 0.731 241 K HN 0.225 nan 8.250 nan 0.000 0.450 242 E N 0.313 120.490 120.200 -0.038 0.000 2.055 242 E HA -0.247 4.103 4.350 -0.000 0.000 0.209 242 E C 1.817 178.473 176.600 0.093 0.000 1.036 242 E CA 2.285 58.676 56.400 -0.015 0.000 0.849 242 E CB -0.116 29.587 29.700 0.004 0.000 0.767 242 E HN 0.387 nan 8.360 nan 0.000 0.461 243 D N -0.232 120.267 120.400 0.165 0.000 2.177 243 D HA -0.226 4.414 4.640 -0.000 0.000 0.189 243 D C 1.885 178.241 176.300 0.093 0.000 1.002 243 D CA 1.397 55.522 54.000 0.208 0.000 0.845 243 D CB -0.706 40.202 40.800 0.179 0.000 0.960 243 D HN 0.213 nan 8.370 nan 0.000 0.447 244 F N 0.882 120.945 119.950 0.188 0.000 2.192 244 F HA -0.167 4.360 4.527 -0.000 0.000 0.301 244 F C 2.547 178.477 175.800 0.216 0.000 1.079 244 F CA 0.478 58.613 58.000 0.224 0.000 1.303 244 F CB -0.639 38.597 39.000 0.392 0.000 1.024 244 F HN -0.167 nan 8.300 nan 0.000 0.494 245 V N -0.348 119.765 119.914 0.331 0.000 2.287 245 V HA -0.332 3.788 4.120 -0.000 0.000 0.248 245 V C 2.472 178.647 176.094 0.134 0.000 1.053 245 V CA 1.921 64.342 62.300 0.202 0.000 1.027 245 V CB -0.865 30.962 31.823 0.007 0.000 0.646 245 V HN 0.343 nan 8.190 nan 0.000 0.447 246 A N -0.494 122.366 122.820 0.067 0.000 1.865 246 A HA -0.225 4.095 4.320 -0.000 0.000 0.217 246 A C 2.143 179.746 177.584 0.032 0.000 1.191 246 A CA 2.254 54.295 52.037 0.007 0.000 0.623 246 A CB -0.842 18.096 19.000 -0.102 0.000 0.826 246 A HN 0.497 nan 8.150 nan 0.000 0.444 247 L N -0.137 121.105 121.223 0.031 0.000 1.956 247 L HA -0.228 4.112 4.340 -0.000 0.000 0.216 247 L C 2.363 179.321 176.870 0.147 0.000 1.073 247 L CA 2.740 57.629 54.840 0.082 0.000 0.762 247 L CB -0.833 41.267 42.059 0.069 0.000 0.889 247 L HN 0.481 nan 8.230 nan 0.000 0.433 248 E N -0.273 120.043 120.200 0.194 0.000 2.086 248 E HA -0.298 4.052 4.350 -0.000 0.000 0.200 248 E C 2.412 179.098 176.600 0.143 0.000 1.012 248 E CA 1.390 57.903 56.400 0.187 0.000 0.812 248 E CB -0.377 29.465 29.700 0.236 0.000 0.743 248 E HN 0.356 nan 8.360 nan 0.000 0.453 249 R N 0.543 121.117 120.500 0.125 0.000 2.096 249 R HA -0.169 4.171 4.340 -0.000 0.000 0.240 249 R C 2.511 178.859 176.300 0.080 0.000 1.139 249 R CA 1.269 57.423 56.100 0.091 0.000 0.952 249 R CB -0.730 29.612 30.300 0.070 0.000 0.854 249 R HN 0.171 nan 8.270 nan 0.000 0.436 250 L N 0.420 121.691 121.223 0.080 0.000 2.141 250 L HA -0.065 4.275 4.340 -0.000 0.000 0.209 250 L C 2.441 179.364 176.870 0.089 0.000 1.094 250 L CA 1.710 56.594 54.840 0.074 0.000 0.763 250 L CB -0.836 41.264 42.059 0.070 0.000 0.908 250 L HN 0.149 nan 8.230 nan 0.000 0.437 251 T N -1.503 113.123 114.554 0.120 0.000 2.802 251 T HA -0.234 4.116 4.350 -0.000 0.000 0.269 251 T C 0.877 175.630 174.700 0.089 0.000 1.062 251 T CA 0.618 62.796 62.100 0.130 0.000 1.133 251 T CB -0.377 68.592 68.868 0.167 0.000 0.852 251 T HN 0.210 nan 8.240 nan 0.000 0.485 252 Q N 0.505 120.352 119.800 0.078 0.000 2.362 252 Q HA 0.347 4.687 4.340 -0.000 0.000 0.305 252 Q C 1.300 177.329 176.000 0.048 0.000 1.120 252 Q CA 1.084 56.923 55.803 0.060 0.000 1.011 252 Q CB -0.447 28.324 28.738 0.056 0.000 1.048 252 Q HN 0.457 nan 8.270 nan 0.000 0.386 253 G N 1.627 110.451 108.800 0.041 0.000 2.956 253 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.210 253 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.210 253 G C 0.034 174.951 174.900 0.027 0.000 1.316 253 G CA -0.110 45.009 45.100 0.031 0.000 0.819 253 G HN 0.478 nan 8.290 nan 0.000 0.544 254 M N 1.605 121.222 119.600 0.030 0.000 2.232 254 M HA 0.479 4.959 4.480 -0.000 0.000 0.321 254 M C -0.110 176.195 176.300 0.009 0.000 1.101 254 M CA -0.093 55.218 55.300 0.018 0.000 1.181 254 M CB 0.407 33.016 32.600 0.014 0.000 1.432 254 M HN 0.370 nan 8.290 nan 0.000 0.457 255 D N 1.967 122.361 120.400 -0.011 0.000 2.479 255 D HA 0.365 5.005 4.640 -0.000 0.000 0.247 255 D C 0.144 176.395 176.300 -0.082 0.000 1.119 255 D CA -0.358 53.626 54.000 -0.027 0.000 0.922 255 D CB 0.344 41.131 40.800 -0.022 0.000 1.014 255 D HN 0.282 nan 8.370 nan 0.000 0.510 256 I N 1.387 121.892 120.570 -0.109 0.000 2.751 256 I HA 0.239 4.409 4.170 -0.000 0.000 0.187 256 I C 0.389 176.327 176.117 -0.297 0.000 1.359 256 I CA 0.146 61.270 61.300 -0.293 0.000 0.651 256 I CB -0.338 37.412 38.000 -0.416 0.000 1.814 256 I HN 0.562 nan 8.210 nan 0.000 1.039 257 Q N -0.083 119.426 119.800 -0.485 0.000 3.404 257 Q HA 0.074 4.414 4.340 -0.000 0.000 0.168 257 Q C -2.284 173.466 176.000 -0.416 0.000 0.885 257 Q CA -0.222 55.398 55.803 -0.305 0.000 1.364 257 Q CB -0.070 28.488 28.738 -0.302 0.000 1.432 257 Q HN 0.459 nan 8.270 nan 0.000 0.656 258 W N 4.318 125.519 121.300 -0.165 0.000 2.356 258 W HA 0.448 5.108 4.660 -0.000 0.000 0.311 258 W C 0.285 176.688 176.519 -0.193 0.000 1.328 258 W CA -0.383 56.864 57.345 -0.164 0.000 1.251 258 W CB 0.543 29.937 29.460 -0.110 0.000 1.280 258 W HN 0.463 nan 8.180 nan 0.000 0.524 259 M N 3.958 123.484 119.600 -0.123 0.000 2.047 259 M HA 0.136 4.616 4.480 -0.000 0.000 0.342 259 M C -0.594 175.724 176.300 0.030 0.000 1.058 259 M CA -1.078 54.089 55.300 -0.223 0.000 0.991 259 M CB 0.019 32.073 32.600 -0.911 0.000 1.474 259 M HN 0.358 nan 8.290 nan 0.000 0.419 260 H N 2.756 121.856 119.070 0.051 0.000 2.767 260 H HA 0.491 5.047 4.556 -0.000 0.000 0.316 260 H C -1.181 174.240 175.328 0.156 0.000 1.059 260 H CA -0.084 56.029 56.048 0.108 0.000 1.461 260 H CB 0.707 30.509 29.762 0.067 0.000 1.475 260 H HN 0.458 nan 8.280 nan 0.000 0.531 261 V N 9.249 128.916 119.914 -0.410 0.000 2.370 261 V HA 0.417 4.537 4.120 -0.000 0.000 0.283 261 V C -2.252 173.509 176.094 -0.555 0.000 1.023 261 V CA -2.156 60.004 62.300 -0.232 0.000 0.857 261 V CB 1.362 33.230 31.823 0.075 0.000 0.985 261 V HN 0.867 nan 8.190 nan 0.000 0.443 262 P HA 0.192 nan 4.420 nan 0.000 0.282 262 P C 1.236 178.570 177.300 0.057 0.000 1.286 262 P CA 0.819 63.874 63.100 -0.076 0.000 0.777 262 P CB 0.387 32.121 31.700 0.056 0.000 1.184 263 G N 0.183 109.076 108.800 0.155 0.000 3.645 263 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.296 263 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.296 263 G C 0.444 175.564 174.900 0.367 0.000 1.048 263 G CA 2.030 47.286 45.100 0.261 0.000 0.970 263 G HN 1.107 nan 8.290 nan 0.000 1.298 264 H N -2.650 116.412 119.070 -0.014 0.000 3.057 264 H HA 0.522 5.078 4.556 -0.000 0.000 0.308 264 H C -0.345 174.951 175.328 -0.053 0.000 1.276 264 H CA -0.096 55.932 56.048 -0.034 0.000 1.325 264 H CB 0.436 30.183 29.762 -0.024 0.000 1.963 264 H HN 1.192 nan 8.280 nan 0.000 0.524 265 S N -0.290 115.424 115.700 0.022 0.000 3.461 265 S HA 0.269 4.739 4.470 -0.000 0.000 0.820 265 S C 0.302 174.833 174.600 -0.115 0.000 1.142 265 S CA 1.311 59.473 58.200 -0.063 0.000 1.078 265 S CB -0.996 62.148 63.200 -0.093 0.000 0.674 265 S HN 2.616 nan 8.310 nan 0.000 0.333 266 G N 1.301 109.996 108.800 -0.175 0.000 2.730 266 G HA2 0.376 4.336 3.960 -0.000 0.000 0.644 266 G HA3 0.376 4.336 3.960 -0.000 0.000 0.644 266 G C -0.501 174.196 174.900 -0.337 0.000 1.168 266 G CA -0.153 44.733 45.100 -0.356 0.000 1.240 266 G HN 1.813 nan 8.290 nan 0.000 0.551 267 F N 0.785 120.651 119.950 -0.139 0.000 2.161 267 F HA -0.194 4.333 4.527 0.000 0.000 0.526 267 F C 1.409 177.001 175.800 -0.345 0.000 1.294 267 F CA -0.730 57.139 58.000 -0.219 0.000 1.685 267 F CB -0.536 38.319 39.000 -0.242 0.000 2.699 267 F HN 0.405 nan 8.300 nan 0.000 0.723 268 I N 2.074 122.589 120.570 -0.091 0.000 2.335 268 I HA -0.217 3.953 4.170 -0.000 0.000 0.251 268 I C 2.481 178.288 176.117 -0.515 0.000 1.129 268 I CA 2.140 63.303 61.300 -0.229 0.000 1.402 268 I CB -1.382 36.525 38.000 -0.154 0.000 1.069 268 I HN 0.860 nan 8.210 nan 0.000 0.424 269 G N 1.324 109.676 108.800 -0.747 0.000 2.532 269 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.222 269 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.222 269 G C 1.517 175.494 174.900 -1.538 0.000 1.102 269 G CA 0.812 45.002 45.100 -1.517 0.000 0.742 269 G HN 0.390 nan 8.290 nan 0.000 0.577 270 N N 0.418 118.577 118.700 -0.901 0.000 2.176 270 N HA -0.045 4.694 4.740 -0.000 0.000 0.187 270 N C 2.099 177.418 175.510 -0.319 0.000 1.043 270 N CA 1.288 54.063 53.050 -0.458 0.000 0.851 270 N CB -0.506 37.854 38.487 -0.211 0.000 1.018 270 N HN 0.346 nan 8.380 nan 0.000 0.436 271 E N 1.746 121.784 120.200 -0.271 0.000 2.160 271 E HA -0.164 4.186 4.350 -0.000 0.000 0.195 271 E C 1.450 177.908 176.600 -0.236 0.000 0.991 271 E CA 1.148 57.433 56.400 -0.191 0.000 0.810 271 E CB -0.055 29.558 29.700 -0.145 0.000 0.742 271 E HN 0.206 nan 8.360 nan 0.000 0.466 272 E N -0.101 119.847 120.200 -0.419 0.000 2.118 272 E HA -0.185 4.164 4.350 -0.000 0.000 0.195 272 E C 1.886 178.328 176.600 -0.263 0.000 0.992 272 E CA 1.324 57.428 56.400 -0.494 0.000 0.804 272 E CB -0.356 28.562 29.700 -1.303 0.000 0.741 272 E HN 0.433 nan 8.360 nan 0.000 0.458 273 A N 0.887 123.569 122.820 -0.230 0.000 2.021 273 A HA -0.099 4.221 4.320 -0.000 0.000 0.216 273 A C 1.704 179.275 177.584 -0.022 0.000 1.163 273 A CA 1.073 53.090 52.037 -0.034 0.000 0.676 273 A CB -0.109 18.905 19.000 0.022 0.000 0.818 273 A HN 0.047 nan 8.150 nan 0.000 0.453 274 D N -0.137 120.224 120.400 -0.064 0.000 2.096 274 D HA -0.038 4.602 4.640 -0.000 0.000 0.200 274 D C 2.565 178.851 176.300 -0.024 0.000 0.980 274 D CA 2.397 56.374 54.000 -0.039 0.000 0.860 274 D CB -0.408 40.356 40.800 -0.060 0.000 1.005 274 D HN 0.307 nan 8.370 nan 0.000 0.449 275 R N 0.683 121.161 120.500 -0.037 0.000 2.226 275 R HA -0.105 4.235 4.340 -0.000 0.000 0.246 275 R C 2.262 178.567 176.300 0.007 0.000 1.161 275 R CA 1.506 57.596 56.100 -0.017 0.000 0.997 275 R CB -1.639 28.646 30.300 -0.025 0.000 0.870 275 R HN 0.357 nan 8.270 nan 0.000 0.465 276 L N -1.157 120.076 121.223 0.018 0.000 2.102 276 L HA 0.134 4.474 4.340 -0.000 0.000 0.202 276 L C 2.937 179.836 176.870 0.048 0.000 1.076 276 L CA 1.158 56.028 54.840 0.050 0.000 0.761 276 L CB -0.390 41.722 42.059 0.088 0.000 0.921 276 L HN 0.451 nan 8.230 nan 0.000 0.444 277 A N -0.243 122.602 122.820 0.042 0.000 2.015 277 A HA -0.152 4.168 4.320 -0.000 0.000 0.219 277 A C 2.054 179.657 177.584 0.032 0.000 1.163 277 A CA 0.799 52.861 52.037 0.043 0.000 0.646 277 A CB -0.380 18.645 19.000 0.043 0.000 0.806 277 A HN 0.350 nan 8.150 nan 0.000 0.448 278 R N 0.187 120.700 120.500 0.022 0.000 2.237 278 R HA -0.059 4.281 4.340 -0.000 0.000 0.219 278 R C 1.277 177.589 176.300 0.020 0.000 1.080 278 R CA 0.843 56.952 56.100 0.015 0.000 0.995 278 R CB -0.424 29.880 30.300 0.007 0.000 0.875 278 R HN 0.560 nan 8.270 nan 0.000 0.462 279 E N 0.184 120.400 120.200 0.027 0.000 2.152 279 E HA -0.060 4.290 4.350 -0.000 0.000 0.192 279 E C 2.038 178.656 176.600 0.030 0.000 0.983 279 E CA 1.018 57.436 56.400 0.030 0.000 0.818 279 E CB -0.249 29.473 29.700 0.038 0.000 0.758 279 E HN 0.433 nan 8.360 nan 0.000 0.467 280 G N 1.782 110.602 108.800 0.034 0.000 2.503 280 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.221 280 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.221 280 G C 0.985 175.899 174.900 0.025 0.000 1.131 280 G CA 1.142 46.262 45.100 0.033 0.000 0.756 280 G HN 0.412 nan 8.290 nan 0.000 0.572 281 A N 0.000 122.832 122.820 0.020 0.000 2.254 281 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 281 A CA 0.000 52.046 52.037 0.015 0.000 0.836 281 A CB 0.000 19.007 19.000 0.011 0.000 0.831 281 A HN 0.000 nan 8.150 nan 0.000 0.486