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_S DATA FIRST_RESID 135 DATA SEQUENCE HMGDFVVVYT DGCCSSNGRR RPRAGIGVYW GPGHPLNVGI RLPGRQTNQR DATA SEQUENCE AEIHAACKAI EQAKTQNINK LVLYTNSMFT INGITNWVQG WKKNGWKTSA DATA SEQUENCE GKEVINKEDF VALERLTQGM DIQWMHVPGH SGFIGNEEAD RLAREGAK 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 0.000 175.327 175.328 -0.001 0.000 0.993 135 H CA 0.000 56.046 56.048 -0.003 0.000 1.023 135 H CB 0.000 29.761 29.762 -0.001 0.000 1.292 136 M N -0.499 119.100 119.600 -0.002 0.000 2.145 136 M HA 0.825 5.305 4.480 -0.000 0.000 0.546 136 M C 0.489 176.792 176.300 0.005 0.000 2.145 136 M CA -0.004 55.298 55.300 0.003 0.000 0.651 136 M CB -0.129 32.472 32.600 0.002 0.000 4.092 136 M HN 2.313 nan 8.290 nan 0.000 0.494 137 G N 0.860 109.668 108.800 0.014 0.000 3.247 137 G HA2 0.439 4.399 3.960 -0.000 0.000 0.243 137 G HA3 0.439 4.399 3.960 -0.000 0.000 0.243 137 G C -0.378 174.561 174.900 0.065 0.000 3.838 137 G CA 1.077 46.195 45.100 0.029 0.000 0.438 137 G HN 1.353 nan 8.290 nan 0.000 0.304 138 D N 1.319 121.754 120.400 0.058 0.000 2.096 138 D HA 0.090 4.729 4.640 -0.000 0.000 0.207 138 D C 1.136 177.554 176.300 0.196 0.000 0.976 138 D CA 1.097 55.148 54.000 0.084 0.000 0.875 138 D CB 0.229 41.057 40.800 0.046 0.000 1.009 138 D HN 0.551 nan 8.370 nan 0.000 0.449 139 F N -1.239 118.704 119.950 -0.011 0.000 2.183 139 F HA -0.362 4.165 4.527 -0.000 0.000 0.318 139 F C 0.023 175.819 175.800 -0.006 0.000 0.131 139 F CA 0.444 58.439 58.000 -0.008 0.000 0.912 139 F CB -0.471 38.529 39.000 -0.002 0.000 4.135 139 F HN 0.114 nan 8.300 nan 0.000 0.137 140 V N 1.904 121.982 119.914 0.274 0.000 5.357 140 V HA -0.169 3.951 4.120 -0.000 0.000 0.346 140 V C -0.736 175.412 176.094 0.089 0.000 0.613 140 V CA 0.640 62.924 62.300 -0.026 0.000 1.319 140 V CB -0.937 30.867 31.823 -0.032 0.000 1.571 140 V HN 0.814 nan 8.190 nan 0.000 0.485 141 V N 5.602 125.593 119.914 0.130 0.000 2.743 141 V HA 0.845 4.965 4.120 -0.000 0.000 0.301 141 V C 0.205 176.196 176.094 -0.173 0.000 1.057 141 V CA 0.353 62.654 62.300 0.002 0.000 1.006 141 V CB 1.866 33.719 31.823 0.050 0.000 1.024 141 V HN 1.157 nan 8.190 nan 0.000 0.473 142 V N 4.500 124.188 119.914 -0.376 0.000 2.817 142 V HA 0.541 4.661 4.120 -0.000 0.000 0.303 142 V C -1.992 173.845 176.094 -0.427 0.000 1.151 142 V CA -0.468 61.458 62.300 -0.622 0.000 0.929 142 V CB 1.998 33.016 31.823 -1.341 0.000 1.030 142 V HN 0.715 nan 8.190 nan 0.000 0.427 143 Y N 4.202 124.405 120.300 -0.163 0.000 2.328 143 Y HA 0.703 5.252 4.550 -0.000 0.000 0.337 143 Y C 0.960 176.820 175.900 -0.066 0.000 1.008 143 Y CA -0.057 58.035 58.100 -0.013 0.000 1.129 143 Y CB 2.077 40.581 38.460 0.073 0.000 1.185 143 Y HN 0.797 nan 8.280 nan 0.000 0.476 144 T N -0.933 113.693 114.554 0.120 0.000 2.912 144 T HA 0.578 4.928 4.350 -0.000 0.000 0.288 144 T C -1.024 173.749 174.700 0.121 0.000 1.030 144 T CA -0.807 61.342 62.100 0.081 0.000 1.020 144 T CB 2.156 71.061 68.868 0.061 0.000 1.056 144 T HN 0.496 nan 8.240 nan 0.000 0.480 145 D N 0.586 121.044 120.400 0.097 0.000 2.881 145 D HA 0.237 4.877 4.640 -0.000 0.000 0.238 145 D C 0.219 176.562 176.300 0.072 0.000 1.368 145 D CA -0.361 53.690 54.000 0.086 0.000 0.871 145 D CB 0.038 40.873 40.800 0.057 0.000 1.516 145 D HN 0.974 nan 8.370 nan 0.000 0.544 146 G N 1.289 110.141 108.800 0.086 0.000 2.361 146 G HA2 0.461 4.420 3.960 -0.000 0.000 0.260 146 G HA3 0.461 4.420 3.960 -0.000 0.000 0.260 146 G C 0.821 175.757 174.900 0.059 0.000 1.261 146 G CA 0.013 45.158 45.100 0.075 0.000 0.897 146 G HN 0.597 nan 8.290 nan 0.000 0.499 147 C N 0.420 119.745 119.300 0.042 0.000 2.505 147 C HA 0.835 5.295 4.460 -0.000 0.000 0.358 147 C C 0.246 175.249 174.990 0.023 0.000 1.226 147 C CA -1.313 57.723 59.018 0.030 0.000 1.900 147 C CB 1.400 29.152 27.740 0.020 0.000 2.306 147 C HN 0.771 nan 8.230 nan 0.000 0.512 148 C N 2.889 122.199 119.300 0.015 0.000 3.287 148 C HA 0.575 5.035 4.460 -0.000 0.000 0.260 148 C C 0.293 175.287 174.990 0.007 0.000 1.133 148 C CA -0.043 58.980 59.018 0.009 0.000 1.402 148 C CB -1.029 26.714 27.740 0.004 0.000 1.832 148 C HN 1.032 nan 8.230 nan 0.000 0.509 149 S N 2.782 118.486 115.700 0.007 0.000 2.563 149 S HA 0.341 4.811 4.470 -0.000 0.000 0.294 149 S C 0.249 174.851 174.600 0.004 0.000 1.279 149 S CA 1.422 59.626 58.200 0.006 0.000 1.069 149 S CB 0.543 63.747 63.200 0.007 0.000 0.828 149 S HN 1.664 nan 8.310 nan 0.000 0.497 150 S N 2.837 118.539 115.700 0.004 0.000 3.522 150 S HA -0.202 4.268 4.470 -0.000 0.000 0.829 150 S C -0.937 173.663 174.600 0.001 0.000 1.219 150 S CA -0.106 58.096 58.200 0.003 0.000 1.016 150 S CB -0.742 62.459 63.200 0.002 0.000 0.587 150 S HN 0.928 nan 8.310 nan 0.000 0.357 151 N N 1.305 120.005 118.700 0.000 0.000 2.664 151 N HA 0.531 5.271 4.740 -0.000 0.000 0.268 151 N C -0.232 175.277 175.510 -0.002 0.000 1.222 151 N CA 0.255 53.303 53.050 -0.002 0.000 0.805 151 N CB 1.459 39.945 38.487 -0.002 0.000 1.399 151 N HN 1.725 nan 8.380 nan 0.000 0.547 152 G N 1.241 110.039 108.800 -0.003 0.000 2.370 152 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.268 152 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.268 152 G C -0.024 174.875 174.900 -0.002 0.000 1.122 152 G CA -0.057 45.041 45.100 -0.003 0.000 0.963 152 G HN 0.507 nan 8.290 nan 0.000 0.500 153 R N -1.338 119.161 120.500 -0.001 0.000 3.326 153 R HA 0.692 5.031 4.340 -0.000 0.000 0.149 153 R C 2.369 178.668 176.300 -0.001 0.000 0.820 153 R CA 0.553 56.652 56.100 -0.001 0.000 0.573 153 R CB -0.631 29.670 30.300 0.000 0.000 1.019 153 R HN 0.613 nan 8.270 nan 0.000 0.362 154 R N 1.450 121.950 120.500 0.000 0.000 2.159 154 R HA -0.129 4.211 4.340 -0.000 0.000 0.252 154 R C 0.839 177.139 176.300 -0.000 0.000 1.144 154 R CA 2.436 58.536 56.100 0.000 0.000 0.961 154 R CB -0.740 29.561 30.300 0.001 0.000 0.877 154 R HN 0.508 nan 8.270 nan 0.000 0.444 155 R N -2.001 118.498 120.500 -0.000 0.000 6.214 155 R HA 0.096 4.436 4.340 -0.000 0.000 0.254 155 R C -3.154 173.146 176.300 -0.001 0.000 0.907 155 R CA -0.909 55.190 56.100 -0.001 0.000 1.634 155 R CB 1.233 31.533 30.300 -0.001 0.000 1.185 155 R HN 0.217 nan 8.270 nan 0.000 0.764 156 P HA 0.108 nan 4.420 nan 0.000 0.269 156 P C -0.822 176.477 177.300 -0.002 0.000 1.263 156 P CA 0.051 63.150 63.100 -0.003 0.000 0.813 156 P CB 0.417 32.113 31.700 -0.005 0.000 0.868 157 R N 2.614 123.115 120.500 0.001 0.000 2.428 157 R HA 0.785 5.125 4.340 -0.000 0.000 0.294 157 R C -0.659 175.643 176.300 0.004 0.000 1.000 157 R CA -0.539 55.563 56.100 0.003 0.000 0.960 157 R CB 1.201 31.504 30.300 0.005 0.000 1.076 157 R HN 0.430 nan 8.270 nan 0.000 0.475 158 A N 1.545 124.369 122.820 0.005 0.000 2.488 158 A HA 0.677 4.997 4.320 -0.000 0.000 0.298 158 A C -0.973 176.620 177.584 0.016 0.000 1.044 158 A CA -0.550 51.492 52.037 0.009 0.000 0.693 158 A CB 2.011 21.014 19.000 0.004 0.000 1.272 158 A HN 0.789 nan 8.150 nan 0.000 0.402 159 G N 0.682 109.496 108.800 0.024 0.000 2.569 159 G HA2 0.613 4.573 3.960 -0.000 0.000 0.300 159 G HA3 0.613 4.573 3.960 -0.000 0.000 0.300 159 G C -0.767 174.161 174.900 0.047 0.000 1.269 159 G CA -0.633 44.487 45.100 0.034 0.000 0.959 159 G HN 0.541 nan 8.290 nan 0.000 0.478 160 I N 0.353 120.959 120.570 0.060 0.000 2.577 160 I HA 0.590 4.760 4.170 -0.000 0.000 0.300 160 I C 0.683 176.846 176.117 0.076 0.000 0.990 160 I CA -0.444 60.902 61.300 0.076 0.000 1.283 160 I CB 1.300 39.356 38.000 0.093 0.000 1.411 160 I HN 0.582 nan 8.210 nan 0.000 0.515 161 G N 4.021 112.869 108.800 0.080 0.000 2.744 161 G HA2 0.512 4.472 3.960 -0.000 0.000 0.286 161 G HA3 0.512 4.472 3.960 -0.000 0.000 0.286 161 G C -1.763 173.189 174.900 0.087 0.000 1.497 161 G CA -0.351 44.798 45.100 0.081 0.000 1.070 161 G HN 0.419 nan 8.290 nan 0.000 0.539 162 V N 4.153 124.133 119.914 0.109 0.000 2.482 162 V HA 0.753 4.873 4.120 -0.000 0.000 0.295 162 V C -1.888 174.286 176.094 0.133 0.000 1.026 162 V CA -1.035 61.304 62.300 0.064 0.000 0.856 162 V CB 1.331 33.186 31.823 0.055 0.000 1.001 162 V HN 0.760 nan 8.190 nan 0.000 0.424 163 Y N 6.719 126.967 120.300 -0.086 0.000 2.328 163 Y HA 0.547 5.097 4.550 -0.000 0.000 0.336 163 Y C -0.422 175.410 175.900 -0.114 0.000 0.960 163 Y CA -0.654 57.445 58.100 -0.001 0.000 1.134 163 Y CB 1.848 40.331 38.460 0.040 0.000 1.166 163 Y HN 0.763 nan 8.280 nan 0.000 0.464 164 W N 3.912 124.901 121.300 -0.519 0.000 3.114 164 W HA 0.581 5.240 4.660 -0.001 0.000 0.279 164 W C 0.629 176.686 176.519 -0.771 0.000 1.277 164 W CA 0.593 57.536 57.345 -0.669 0.000 1.630 164 W CB 0.749 29.571 29.460 -1.065 0.000 1.087 164 W HN 0.941 nan 8.180 nan 0.000 0.637 165 G N -0.347 107.849 108.800 -1.007 0.000 2.347 165 G HA2 0.150 4.109 3.960 -0.000 0.000 0.303 165 G HA3 0.150 4.109 3.960 -0.000 0.000 0.303 165 G C -3.075 171.601 174.900 -0.373 0.000 1.481 165 G CA -1.367 43.332 45.100 -0.668 0.000 0.914 165 G HN -0.384 nan 8.290 nan 0.000 0.638 166 P HA 0.227 nan 4.420 nan 0.000 0.262 166 P C 1.274 178.647 177.300 0.121 0.000 1.182 166 P CA 1.778 64.991 63.100 0.189 0.000 0.761 166 P CB 0.823 32.623 31.700 0.167 0.000 0.795 167 G N 1.595 110.480 108.800 0.141 0.000 2.216 167 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.269 167 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.269 167 G C 0.636 175.581 174.900 0.075 0.000 0.981 167 G CA 0.473 45.629 45.100 0.092 0.000 0.658 167 G HN 0.887 nan 8.290 nan 0.000 0.539 168 H N 2.051 121.113 119.070 -0.013 0.000 3.038 168 H HA 0.070 4.626 4.556 -0.000 0.000 0.338 168 H C -0.151 175.162 175.328 -0.026 0.000 1.041 168 H CA -0.099 55.923 56.048 -0.045 0.000 1.394 168 H CB 1.248 30.964 29.762 -0.075 0.000 1.357 168 H HN 0.225 nan 8.280 nan 0.000 0.600 169 P HA -0.139 nan 4.420 nan 0.000 0.215 169 P C 1.587 178.962 177.300 0.124 0.000 1.157 169 P CA 0.646 63.761 63.100 0.024 0.000 0.859 169 P CB 0.346 31.973 31.700 -0.121 0.000 0.786 170 L N -0.433 120.915 121.223 0.208 0.000 2.549 170 L HA -0.017 4.323 4.340 -0.000 0.000 0.230 170 L C 0.801 177.780 176.870 0.182 0.000 1.162 170 L CA 0.641 55.465 54.840 -0.026 0.000 0.834 170 L CB -2.127 39.528 42.059 -0.675 0.000 0.947 170 L HN -0.072 nan 8.230 nan 0.000 0.452 171 N N -0.485 118.374 118.700 0.265 0.000 2.356 171 N HA 0.121 4.860 4.740 -0.000 0.000 0.252 171 N C -0.418 175.224 175.510 0.220 0.000 1.241 171 N CA 0.302 53.525 53.050 0.288 0.000 0.861 171 N CB 0.702 39.339 38.487 0.251 0.000 1.075 171 N HN -0.180 nan 8.380 nan 0.000 0.461 172 V N -0.334 119.712 119.914 0.220 0.000 2.962 172 V HA 0.827 4.947 4.120 -0.000 0.000 0.313 172 V C 0.482 176.655 176.094 0.132 0.000 1.099 172 V CA -0.855 61.542 62.300 0.162 0.000 0.971 172 V CB 2.265 34.190 31.823 0.171 0.000 1.028 172 V HN 0.726 nan 8.190 nan 0.000 0.430 173 G N 3.652 112.512 108.800 0.101 0.000 3.594 173 G HA2 0.559 4.518 3.960 -0.000 0.000 0.295 173 G HA3 0.559 4.518 3.960 -0.000 0.000 0.295 173 G C -0.787 174.153 174.900 0.067 0.000 1.576 173 G CA -0.227 44.921 45.100 0.080 0.000 0.661 173 G HN 0.709 nan 8.290 nan 0.000 0.452 174 I N -2.374 118.237 120.570 0.068 0.000 3.217 174 I HA 0.784 4.954 4.170 -0.000 0.000 0.308 174 I C -0.180 175.967 176.117 0.050 0.000 1.091 174 I CA -1.806 59.529 61.300 0.058 0.000 1.013 174 I CB 1.949 39.987 38.000 0.063 0.000 1.250 174 I HN 0.142 nan 8.210 nan 0.000 0.496 175 R N 1.540 122.065 120.500 0.042 0.000 2.346 175 R HA 0.476 4.816 4.340 -0.000 0.000 0.311 175 R C -1.005 175.314 176.300 0.031 0.000 0.983 175 R CA -0.826 55.294 56.100 0.033 0.000 0.880 175 R CB 1.506 31.820 30.300 0.024 0.000 1.100 175 R HN 0.687 nan 8.270 nan 0.000 0.453 176 L N 7.588 128.825 121.223 0.023 0.000 2.530 176 L HA 0.224 4.564 4.340 -0.000 0.000 0.273 176 L C -2.108 174.755 176.870 -0.012 0.000 1.141 176 L CA -0.978 53.866 54.840 0.007 0.000 0.905 176 L CB 0.364 42.416 42.059 -0.011 0.000 1.202 176 L HN 0.571 nan 8.230 nan 0.000 0.473 177 P HA 0.414 nan 4.420 nan 0.000 0.281 177 P C 0.330 177.607 177.300 -0.039 0.000 1.249 177 P CA 0.482 63.576 63.100 -0.011 0.000 0.810 177 P CB 1.489 33.196 31.700 0.011 0.000 1.008 178 G N 1.635 110.418 108.800 -0.028 0.000 2.596 178 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.258 178 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.258 178 G C 0.110 174.985 174.900 -0.041 0.000 1.207 178 G CA 0.215 45.293 45.100 -0.036 0.000 0.954 178 G HN 0.863 nan 8.290 nan 0.000 0.551 179 R N 0.768 121.234 120.500 -0.057 0.000 2.893 179 R HA 0.557 4.897 4.340 -0.000 0.000 0.279 179 R C 0.314 176.584 176.300 -0.049 0.000 1.076 179 R CA 1.092 57.163 56.100 -0.048 0.000 1.203 179 R CB 0.264 30.532 30.300 -0.054 0.000 1.137 179 R HN 0.657 nan 8.270 nan 0.000 0.541 180 Q N 0.135 119.914 119.800 -0.035 0.000 2.805 180 Q HA 0.269 4.609 4.340 -0.000 0.000 0.360 180 Q C -1.418 174.568 176.000 -0.023 0.000 0.832 180 Q CA -0.043 55.743 55.803 -0.028 0.000 1.020 180 Q CB 1.247 29.974 28.738 -0.018 0.000 1.444 180 Q HN 0.722 nan 8.270 nan 0.000 0.391 181 T N -0.105 114.432 114.554 -0.027 0.000 2.913 181 T HA 0.114 4.464 4.350 -0.000 0.000 0.287 181 T C 1.323 176.015 174.700 -0.015 0.000 1.008 181 T CA -0.128 61.959 62.100 -0.022 0.000 1.067 181 T CB 0.762 69.618 68.868 -0.020 0.000 0.996 181 T HN 0.677 nan 8.240 nan 0.000 0.513 182 N N 2.611 121.300 118.700 -0.019 0.000 2.000 182 N HA -0.201 4.539 4.740 -0.000 0.000 0.198 182 N C 1.069 176.582 175.510 0.004 0.000 1.057 182 N CA 1.405 54.449 53.050 -0.010 0.000 0.858 182 N CB -0.094 38.380 38.487 -0.022 0.000 1.057 182 N HN 0.766 nan 8.380 nan 0.000 0.423 183 Q N 0.192 119.981 119.800 -0.018 0.000 2.399 183 Q HA 0.157 4.497 4.340 -0.000 0.000 0.307 183 Q C 0.671 176.732 176.000 0.102 0.000 0.933 183 Q CA -0.399 55.424 55.803 0.034 0.000 0.995 183 Q CB 0.113 28.822 28.738 -0.047 0.000 1.191 183 Q HN 0.578 nan 8.270 nan 0.000 0.426 184 R N -2.086 118.452 120.500 0.063 0.000 2.487 184 R HA 0.397 4.737 4.340 -0.000 0.000 0.272 184 R C 1.146 177.464 176.300 0.029 0.000 0.928 184 R CA 0.601 56.737 56.100 0.059 0.000 1.077 184 R CB 0.118 30.420 30.300 0.003 0.000 1.265 184 R HN 0.161 nan 8.270 nan 0.000 0.537 185 A N 1.383 124.228 122.820 0.042 0.000 1.924 185 A HA 0.033 4.352 4.320 -0.000 0.000 0.211 185 A C 1.361 179.007 177.584 0.102 0.000 1.198 185 A CA 0.606 52.674 52.037 0.052 0.000 0.657 185 A CB -0.108 18.913 19.000 0.035 0.000 0.852 185 A HN 0.382 nan 8.150 nan 0.000 0.454 186 E N -0.083 120.181 120.200 0.108 0.000 2.545 186 E HA 0.356 4.705 4.350 -0.000 0.000 0.271 186 E C 0.399 177.087 176.600 0.147 0.000 1.508 186 E CA 0.096 56.574 56.400 0.131 0.000 1.774 186 E CB -0.300 29.480 29.700 0.134 0.000 1.460 186 E HN 0.620 nan 8.360 nan 0.000 0.449 187 I N -2.088 118.561 120.570 0.132 0.000 5.143 187 I HA -0.019 4.151 4.170 -0.000 0.000 0.390 187 I C 0.527 176.695 176.117 0.085 0.000 1.080 187 I CA -0.180 61.154 61.300 0.057 0.000 1.551 187 I CB 0.215 38.167 38.000 -0.081 0.000 2.242 187 I HN 0.220 nan 8.210 nan 0.000 0.724 188 H N 0.683 119.764 119.070 0.017 0.000 2.553 188 H HA 0.324 4.880 4.556 -0.000 0.000 0.276 188 H C 2.105 177.469 175.328 0.060 0.000 0.979 188 H CA 0.980 57.047 56.048 0.032 0.000 1.268 188 H CB 0.872 30.651 29.762 0.028 0.000 1.450 188 H HN 0.489 nan 8.280 nan 0.000 0.527 189 A N 1.299 124.225 122.820 0.177 0.000 1.902 189 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 189 A C 2.576 180.224 177.584 0.107 0.000 1.181 189 A CA 1.477 53.592 52.037 0.130 0.000 0.623 189 A CB -0.697 18.373 19.000 0.116 0.000 0.818 189 A HN 0.420 nan 8.150 nan 0.000 0.443 190 A N -0.598 122.298 122.820 0.127 0.000 1.865 190 A HA -0.224 4.096 4.320 -0.000 0.000 0.217 190 A C 2.346 179.992 177.584 0.103 0.000 1.191 190 A CA 1.811 53.933 52.037 0.143 0.000 0.623 190 A CB -1.484 17.707 19.000 0.318 0.000 0.826 190 A HN 0.640 nan 8.150 nan 0.000 0.444 191 C N -0.706 118.639 119.300 0.074 0.000 2.398 191 C HA -0.137 4.323 4.460 -0.000 0.000 0.276 191 C C 2.716 177.741 174.990 0.058 0.000 1.222 191 C CA 1.654 60.687 59.018 0.026 0.000 1.746 191 C CB -0.999 26.669 27.740 -0.120 0.000 2.039 191 C HN 0.707 nan 8.230 nan 0.000 0.470 192 K N 1.592 122.040 120.400 0.080 0.000 2.063 192 K HA -0.085 4.234 4.320 -0.000 0.000 0.208 192 K C 2.025 178.717 176.600 0.153 0.000 1.048 192 K CA 2.012 58.365 56.287 0.110 0.000 0.928 192 K CB -0.710 31.864 32.500 0.123 0.000 0.713 192 K HN 0.415 nan 8.250 nan 0.000 0.442 193 A N 1.075 123.975 122.820 0.133 0.000 1.828 193 A HA -0.152 4.168 4.320 -0.000 0.000 0.215 193 A C 2.342 180.064 177.584 0.229 0.000 1.203 193 A CA 1.805 53.939 52.037 0.161 0.000 0.614 193 A CB -1.034 17.901 19.000 -0.108 0.000 0.844 193 A HN 0.468 nan 8.150 nan 0.000 0.445 194 I N -0.512 120.112 120.570 0.090 0.000 2.530 194 I HA -0.265 3.904 4.170 -0.000 0.000 0.257 194 I C 2.267 178.455 176.117 0.118 0.000 1.179 194 I CA 2.114 63.468 61.300 0.089 0.000 1.440 194 I CB -0.188 37.834 38.000 0.037 0.000 1.087 194 I HN 0.650 nan 8.210 nan 0.000 0.440 195 E N 0.420 120.689 120.200 0.115 0.000 2.047 195 E HA -0.283 4.067 4.350 -0.000 0.000 0.191 195 E C 2.171 178.824 176.600 0.089 0.000 0.987 195 E CA 1.410 57.862 56.400 0.087 0.000 0.799 195 E CB -0.061 29.684 29.700 0.075 0.000 0.752 195 E HN 0.619 nan 8.360 nan 0.000 0.449 196 Q N 0.122 120.003 119.800 0.134 0.000 2.124 196 Q HA -0.159 4.180 4.340 -0.000 0.000 0.202 196 Q C 2.250 178.261 176.000 0.017 0.000 0.977 196 Q CA 1.086 56.926 55.803 0.061 0.000 0.850 196 Q CB -0.235 28.554 28.738 0.085 0.000 0.901 196 Q HN 0.319 nan 8.270 nan 0.000 0.429 197 A N 2.008 124.933 122.820 0.174 0.000 1.896 197 A HA -0.356 3.964 4.320 -0.000 0.000 0.220 197 A C 2.399 180.001 177.584 0.030 0.000 1.206 197 A CA 2.959 55.090 52.037 0.157 0.000 0.647 197 A CB -1.263 17.857 19.000 0.199 0.000 0.828 197 A HN 0.425 nan 8.150 nan 0.000 0.455 198 K N -1.635 118.786 120.400 0.035 0.000 2.152 198 K HA -0.142 4.178 4.320 -0.000 0.000 0.206 198 K C 2.167 178.756 176.600 -0.017 0.000 1.048 198 K CA 2.311 58.604 56.287 0.010 0.000 0.933 198 K CB -1.812 30.700 32.500 0.020 0.000 0.721 198 K HN 0.518 nan 8.250 nan 0.000 0.447 199 T N 0.321 114.856 114.554 -0.031 0.000 2.977 199 T HA -0.099 4.251 4.350 -0.000 0.000 0.271 199 T C 1.040 175.689 174.700 -0.084 0.000 1.105 199 T CA 1.284 63.350 62.100 -0.055 0.000 1.116 199 T CB -0.165 68.664 68.868 -0.066 0.000 0.878 199 T HN 0.545 nan 8.240 nan 0.000 0.509 200 Q N 0.787 120.525 119.800 -0.104 0.000 2.175 200 Q HA 0.273 4.613 4.340 -0.000 0.000 0.225 200 Q C 0.202 176.154 176.000 -0.079 0.000 0.837 200 Q CA -0.200 55.533 55.803 -0.117 0.000 1.032 200 Q CB 0.156 28.780 28.738 -0.190 0.000 1.137 200 Q HN 0.417 nan 8.270 nan 0.000 0.483 201 N N 1.240 119.909 118.700 -0.052 0.000 2.710 201 N HA -0.199 4.541 4.740 -0.000 0.000 0.249 201 N C -0.448 175.044 175.510 -0.030 0.000 1.059 201 N CA 0.498 53.528 53.050 -0.034 0.000 0.720 201 N CB -0.612 37.854 38.487 -0.034 0.000 0.983 201 N HN 0.344 nan 8.380 nan 0.000 0.544 202 I N 2.211 122.765 120.570 -0.027 0.000 2.304 202 I HA 0.119 4.288 4.170 -0.000 0.000 0.291 202 I C 1.087 177.205 176.117 0.002 0.000 1.018 202 I CA -0.372 60.920 61.300 -0.014 0.000 1.260 202 I CB 1.120 39.118 38.000 -0.004 0.000 1.390 202 I HN 0.111 nan 8.210 nan 0.000 0.475 203 N N 7.296 125.996 118.700 -0.000 0.000 2.325 203 N HA -0.018 4.721 4.740 -0.000 0.000 0.182 203 N C -0.344 175.165 175.510 -0.001 0.000 1.088 203 N CA 0.095 53.147 53.050 0.002 0.000 0.879 203 N CB 0.190 38.678 38.487 0.002 0.000 0.983 203 N HN 0.650 nan 8.380 nan 0.000 0.471 204 K N 0.709 121.107 120.400 -0.004 0.000 2.687 204 K HA 0.429 4.749 4.320 -0.000 0.000 0.249 204 K C -0.991 175.596 176.600 -0.022 0.000 0.994 204 K CA -0.841 55.436 56.287 -0.017 0.000 0.913 204 K CB 1.200 33.695 32.500 -0.009 0.000 1.202 204 K HN 0.127 nan 8.250 nan 0.000 0.460 205 L N -0.812 120.373 121.223 -0.063 0.000 2.279 205 L HA 0.808 5.148 4.340 -0.000 0.000 0.262 205 L C -0.956 175.805 176.870 -0.182 0.000 1.019 205 L CA -1.365 53.424 54.840 -0.085 0.000 0.823 205 L CB 1.909 43.923 42.059 -0.074 0.000 1.358 205 L HN 0.229 nan 8.230 nan 0.000 0.432 206 V N 2.285 122.088 119.914 -0.185 0.000 2.357 206 V HA 0.387 4.506 4.120 -0.000 0.000 0.284 206 V C -0.431 175.434 176.094 -0.382 0.000 1.018 206 V CA -0.309 61.824 62.300 -0.278 0.000 0.841 206 V CB 1.440 33.164 31.823 -0.165 0.000 0.991 206 V HN 0.491 nan 8.190 nan 0.000 0.437 207 L N 6.301 127.197 121.223 -0.544 0.000 2.265 207 L HA 0.468 4.808 4.340 -0.000 0.000 0.289 207 L C -0.796 175.828 176.870 -0.411 0.000 1.033 207 L CA -0.073 54.449 54.840 -0.530 0.000 0.814 207 L CB 0.813 42.361 42.059 -0.851 0.000 1.203 207 L HN 0.548 nan 8.230 nan 0.000 0.423 208 Y N 3.255 123.388 120.300 -0.279 0.000 2.931 208 Y HA 0.351 4.901 4.550 -0.000 0.000 0.330 208 Y C 0.677 176.619 175.900 0.070 0.000 1.115 208 Y CA -0.090 57.929 58.100 -0.134 0.000 1.283 208 Y CB 1.138 39.354 38.460 -0.407 0.000 1.215 208 Y HN 0.534 nan 8.280 nan 0.000 0.534 209 T N 0.886 115.569 114.554 0.216 0.000 2.940 209 T HA 0.201 4.551 4.350 -0.000 0.000 0.288 209 T C 0.707 175.558 174.700 0.250 0.000 1.033 209 T CA -0.804 61.441 62.100 0.242 0.000 1.033 209 T CB 0.647 69.665 68.868 0.251 0.000 1.079 209 T HN 0.667 nan 8.240 nan 0.000 0.496 210 N N 0.776 119.603 118.700 0.210 0.000 2.268 210 N HA 0.116 4.856 4.740 -0.000 0.000 0.204 210 N C -0.107 175.589 175.510 0.310 0.000 1.124 210 N CA -0.476 52.687 53.050 0.189 0.000 0.838 210 N CB 0.362 38.896 38.487 0.078 0.000 0.994 210 N HN 0.351 nan 8.380 nan 0.000 0.489 211 S N -0.325 115.554 115.700 0.298 0.000 2.488 211 S HA 0.282 4.752 4.470 -0.000 0.000 0.310 211 S C 1.034 175.751 174.600 0.196 0.000 1.093 211 S CA -0.810 57.547 58.200 0.261 0.000 1.129 211 S CB 0.735 64.080 63.200 0.242 0.000 0.989 211 S HN -0.043 nan 8.310 nan 0.000 0.479 212 M N 2.138 121.763 119.600 0.041 0.000 2.192 212 M HA -0.096 4.384 4.480 -0.000 0.000 0.259 212 M C 1.406 177.676 176.300 -0.051 0.000 1.071 212 M CA 1.425 56.590 55.300 -0.225 0.000 1.082 212 M CB -1.093 31.293 32.600 -0.357 0.000 1.373 212 M HN 0.845 nan 8.290 nan 0.000 0.408 213 F N 1.457 121.410 119.950 0.005 0.000 1.997 213 F HA -0.247 4.280 4.527 -0.000 0.000 0.296 213 F C 2.342 178.205 175.800 0.105 0.000 1.160 213 F CA 2.447 60.522 58.000 0.126 0.000 1.176 213 F CB -1.075 38.057 39.000 0.221 0.000 0.964 213 F HN 0.142 nan 8.300 nan 0.000 0.484 214 T N 1.963 116.544 114.554 0.045 0.000 2.718 214 T HA -0.284 4.066 4.350 -0.000 0.000 0.266 214 T C 2.061 176.565 174.700 -0.326 0.000 1.033 214 T CA 2.304 64.329 62.100 -0.124 0.000 1.151 214 T CB -0.684 68.187 68.868 0.005 0.000 0.853 214 T HN 0.356 nan 8.240 nan 0.000 0.466 215 I N 0.846 121.211 120.570 -0.341 0.000 2.188 215 I HA -0.089 4.081 4.170 -0.000 0.000 0.237 215 I C 2.479 178.182 176.117 -0.690 0.000 1.073 215 I CA 1.098 62.083 61.300 -0.525 0.000 1.359 215 I CB -0.538 37.320 38.000 -0.236 0.000 1.083 215 I HN 0.220 nan 8.210 nan 0.000 0.412 216 N N 0.575 118.836 118.700 -0.731 0.000 2.187 216 N HA -0.214 4.526 4.740 -0.000 0.000 0.194 216 N C 1.771 176.168 175.510 -1.854 0.000 1.002 216 N CA 1.309 53.640 53.050 -1.199 0.000 0.882 216 N CB -0.160 37.593 38.487 -1.223 0.000 1.003 216 N HN 0.474 nan 8.380 nan 0.000 0.443 217 G N 0.765 108.704 108.800 -1.434 0.000 2.456 217 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.213 217 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.213 217 G C 1.314 175.642 174.900 -0.954 0.000 1.215 217 G CA 0.207 44.566 45.100 -1.235 0.000 0.805 217 G HN 0.231 nan 8.290 nan 0.000 0.537 218 I N 2.006 122.245 120.570 -0.552 0.000 2.800 218 I HA -0.069 4.100 4.170 -0.000 0.000 0.266 218 I C 2.483 178.284 176.117 -0.526 0.000 1.249 218 I CA 2.149 63.186 61.300 -0.437 0.000 1.458 218 I CB 0.005 37.638 38.000 -0.611 0.000 1.093 218 I HN 0.322 nan 8.210 nan 0.000 0.466 219 T N -4.709 109.465 114.554 -0.635 0.000 2.959 219 T HA 0.253 4.603 4.350 -0.000 0.000 0.254 219 T C 1.142 175.569 174.700 -0.456 0.000 1.003 219 T CA 0.481 62.298 62.100 -0.473 0.000 0.950 219 T CB -0.309 68.310 68.868 -0.415 0.000 1.090 219 T HN 0.371 nan 8.240 nan 0.000 0.503 220 N N -1.465 116.843 118.700 -0.653 0.000 2.011 220 N HA 0.256 4.996 4.740 -0.000 0.000 0.228 220 N C 0.231 175.418 175.510 -0.538 0.000 1.378 220 N CA -0.363 52.352 53.050 -0.560 0.000 0.852 220 N CB 0.700 38.863 38.487 -0.541 0.000 1.111 220 N HN 0.182 nan 8.380 nan 0.000 0.497 221 W N 0.845 121.632 121.300 -0.854 0.000 2.850 221 W HA 0.256 4.916 4.660 -0.000 0.000 0.260 221 W C 2.027 177.610 176.519 -1.561 0.000 1.129 221 W CA 0.091 56.606 57.345 -1.383 0.000 1.587 221 W CB -1.101 27.151 29.460 -2.014 0.000 1.041 221 W HN -0.109 nan 8.180 nan 0.000 0.614 222 V N 0.543 119.849 119.914 -1.014 0.000 2.944 222 V HA -0.288 3.832 4.120 -0.000 0.000 0.265 222 V C 1.749 177.622 176.094 -0.368 0.000 1.125 222 V CA 1.961 63.917 62.300 -0.572 0.000 1.145 222 V CB -0.895 30.774 31.823 -0.257 0.000 0.725 222 V HN 0.238 nan 8.190 nan 0.000 0.510 223 Q N 1.795 121.373 119.800 -0.371 0.000 1.993 223 Q HA -0.035 4.305 4.340 -0.000 0.000 0.202 223 Q C 2.137 178.022 176.000 -0.191 0.000 0.984 223 Q CA 1.866 57.535 55.803 -0.224 0.000 0.837 223 Q CB -0.560 28.052 28.738 -0.209 0.000 0.902 223 Q HN 0.737 nan 8.270 nan 0.000 0.423 224 G N -1.476 107.173 108.800 -0.251 0.000 3.371 224 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.248 224 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.248 224 G C 0.188 175.035 174.900 -0.089 0.000 1.161 224 G CA -0.361 44.647 45.100 -0.153 0.000 0.796 224 G HN 0.215 nan 8.290 nan 0.000 0.539 225 W N 1.316 122.367 121.300 -0.414 0.000 2.574 225 W HA 0.181 4.841 4.660 0.000 0.000 0.282 225 W C 2.163 178.246 176.519 -0.726 0.000 1.197 225 W CA 0.378 57.295 57.345 -0.713 0.000 1.376 225 W CB -0.015 28.680 29.460 -1.275 0.000 1.091 225 W HN 0.297 nan 8.180 nan 0.000 0.569 226 K N 0.272 120.531 120.400 -0.236 0.000 2.551 226 K HA 0.075 4.395 4.320 -0.000 0.000 0.192 226 K C 1.128 177.820 176.600 0.154 0.000 1.027 226 K CA 0.723 57.135 56.287 0.209 0.000 1.059 226 K CB -0.048 32.692 32.500 0.400 0.000 0.831 226 K HN 0.060 nan 8.250 nan 0.000 0.508 227 K N 0.901 121.336 120.400 0.059 0.000 2.387 227 K HA 0.012 4.332 4.320 -0.000 0.000 0.197 227 K C 1.291 177.926 176.600 0.058 0.000 1.127 227 K CA 0.422 56.741 56.287 0.054 0.000 0.950 227 K CB 0.226 32.736 32.500 0.015 0.000 1.017 227 K HN 0.215 nan 8.250 nan 0.000 0.519 228 N N 0.481 119.213 118.700 0.054 0.000 2.280 228 N HA -0.015 4.725 4.740 -0.000 0.000 0.192 228 N C 0.872 176.432 175.510 0.082 0.000 1.109 228 N CA 1.007 54.090 53.050 0.056 0.000 0.855 228 N CB 0.918 39.436 38.487 0.051 0.000 0.974 228 N HN 0.234 nan 8.380 nan 0.000 0.482 229 G N -0.279 108.610 108.800 0.148 0.000 2.143 229 G HA2 -0.282 3.677 3.960 -0.000 0.000 0.249 229 G HA3 -0.282 3.677 3.960 -0.000 0.000 0.249 229 G C -0.587 174.504 174.900 0.319 0.000 0.981 229 G CA -0.111 45.119 45.100 0.215 0.000 0.665 229 G HN 0.358 nan 8.290 nan 0.000 0.528 230 W N -1.110 120.164 121.300 -0.044 0.000 4.947 230 W HA -0.065 4.595 4.660 -0.000 0.000 0.427 230 W C 0.267 176.618 176.519 -0.279 0.000 1.698 230 W CA 0.758 57.977 57.345 -0.211 0.000 0.866 230 W CB -1.479 27.873 29.460 -0.180 0.000 2.918 230 W HN 0.330 nan 8.180 nan 0.000 1.180 231 K N 0.116 120.431 120.400 -0.143 0.000 2.464 231 K HA 0.602 4.922 4.320 -0.000 0.000 0.253 231 K C 0.357 176.869 176.600 -0.147 0.000 0.933 231 K CA -0.910 55.306 56.287 -0.118 0.000 0.801 231 K CB 1.845 34.325 32.500 -0.034 0.000 1.271 231 K HN -0.053 nan 8.250 nan 0.000 0.430 232 T N -0.082 114.391 114.554 -0.135 0.000 2.652 232 T HA 0.022 4.371 4.350 -0.000 0.000 0.319 232 T C 0.846 175.515 174.700 -0.050 0.000 1.029 232 T CA 0.114 62.158 62.100 -0.092 0.000 0.990 232 T CB 0.245 69.061 68.868 -0.085 0.000 1.098 232 T HN 0.460 nan 8.240 nan 0.000 0.520 233 S N 1.041 116.706 115.700 -0.058 0.000 2.881 233 S HA 0.293 4.763 4.470 -0.000 0.000 0.228 233 S C 0.930 175.506 174.600 -0.040 0.000 0.965 233 S CA 0.252 58.421 58.200 -0.051 0.000 0.998 233 S CB -0.428 62.730 63.200 -0.070 0.000 0.795 233 S HN 0.724 nan 8.310 nan 0.000 0.518 234 A N -0.353 122.444 122.820 -0.038 0.000 2.630 234 A HA 0.618 4.938 4.320 -0.000 0.000 0.287 234 A C 1.308 178.875 177.584 -0.027 0.000 1.040 234 A CA 0.172 52.191 52.037 -0.030 0.000 0.971 234 A CB -0.326 18.655 19.000 -0.031 0.000 1.241 234 A HN 0.667 nan 8.150 nan 0.000 0.558 235 G N 0.071 108.854 108.800 -0.028 0.000 2.196 235 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.268 235 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.268 235 G C 0.387 175.271 174.900 -0.027 0.000 0.975 235 G CA 1.183 46.270 45.100 -0.022 0.000 0.648 235 G HN 0.579 nan 8.290 nan 0.000 0.538 236 K N 1.166 121.544 120.400 -0.036 0.000 2.202 236 K HA 0.509 4.829 4.320 -0.000 0.000 0.264 236 K C 0.695 177.263 176.600 -0.053 0.000 1.010 236 K CA -0.249 56.015 56.287 -0.038 0.000 0.940 236 K CB 0.471 32.949 32.500 -0.037 0.000 0.983 236 K HN 0.418 nan 8.250 nan 0.000 0.475 237 E N 0.856 121.031 120.200 -0.041 0.000 2.376 237 E HA -0.006 4.344 4.350 -0.000 0.000 0.266 237 E C -0.472 176.083 176.600 -0.075 0.000 1.009 237 E CA -0.274 56.100 56.400 -0.044 0.000 0.902 237 E CB 0.882 30.567 29.700 -0.025 0.000 0.972 237 E HN 0.360 nan 8.360 nan 0.000 0.439 238 V N 5.809 125.638 119.914 -0.142 0.000 2.509 238 V HA -0.096 4.024 4.120 -0.000 0.000 0.297 238 V C 1.120 177.188 176.094 -0.044 0.000 1.014 238 V CA 0.285 62.456 62.300 -0.214 0.000 1.127 238 V CB -0.200 31.266 31.823 -0.595 0.000 0.925 238 V HN 0.717 nan 8.190 nan 0.000 0.480 239 I N 4.723 125.296 120.570 0.005 0.000 2.151 239 I HA -0.210 3.960 4.170 -0.000 0.000 0.243 239 I C 1.375 177.556 176.117 0.107 0.000 1.080 239 I CA 2.237 63.567 61.300 0.051 0.000 1.339 239 I CB -0.448 37.585 38.000 0.055 0.000 1.039 239 I HN 0.774 nan 8.210 nan 0.000 0.409 240 N N 0.737 119.570 118.700 0.222 0.000 2.378 240 N HA 0.041 4.781 4.740 -0.000 0.000 0.243 240 N C 1.129 176.857 175.510 0.362 0.000 1.137 240 N CA -0.106 53.124 53.050 0.299 0.000 0.862 240 N CB 0.182 38.937 38.487 0.448 0.000 1.116 240 N HN 0.298 nan 8.380 nan 0.000 0.499 241 K N 1.727 122.269 120.400 0.237 0.000 1.987 241 K HA -0.258 4.062 4.320 -0.000 0.000 0.216 241 K C 1.644 178.261 176.600 0.029 0.000 1.051 241 K CA 1.528 57.914 56.287 0.166 0.000 0.942 241 K CB -0.064 32.339 32.500 -0.163 0.000 0.722 241 K HN 0.232 nan 8.250 nan 0.000 0.444 242 E N 0.177 120.358 120.200 -0.033 0.000 2.233 242 E HA -0.288 4.062 4.350 -0.000 0.000 0.210 242 E C 1.368 178.024 176.600 0.094 0.000 1.046 242 E CA 2.167 58.559 56.400 -0.014 0.000 0.844 242 E CB -0.014 29.692 29.700 0.009 0.000 0.741 242 E HN 0.456 nan 8.360 nan 0.000 0.465 243 D N -0.527 119.986 120.400 0.189 0.000 2.113 243 D HA -0.119 4.520 4.640 -0.000 0.000 0.206 243 D C 1.808 178.211 176.300 0.172 0.000 0.979 243 D CA 0.738 54.881 54.000 0.240 0.000 0.862 243 D CB -0.778 40.172 40.800 0.251 0.000 1.013 243 D HN 0.195 nan 8.370 nan 0.000 0.455 244 F N 1.517 121.631 119.950 0.272 0.000 2.271 244 F HA -0.190 4.336 4.527 -0.000 0.000 0.302 244 F C 2.396 178.379 175.800 0.305 0.000 1.063 244 F CA 0.613 58.796 58.000 0.305 0.000 1.362 244 F CB -0.427 38.872 39.000 0.499 0.000 1.060 244 F HN -0.174 nan 8.300 nan 0.000 0.521 245 V N -0.633 119.524 119.914 0.406 0.000 2.273 245 V HA -0.224 3.896 4.120 -0.000 0.000 0.242 245 V C 2.557 178.736 176.094 0.141 0.000 1.035 245 V CA 1.572 64.016 62.300 0.240 0.000 1.013 245 V CB -1.350 30.458 31.823 -0.026 0.000 0.652 245 V HN 0.304 nan 8.190 nan 0.000 0.452 246 A N -0.190 122.674 122.820 0.075 0.000 2.032 246 A HA -0.223 4.097 4.320 -0.000 0.000 0.221 246 A C 2.132 179.716 177.584 0.001 0.000 1.165 246 A CA 2.258 54.305 52.037 0.016 0.000 0.645 246 A CB -0.521 18.462 19.000 -0.029 0.000 0.807 246 A HN 0.480 nan 8.150 nan 0.000 0.453 247 L N -0.281 120.958 121.223 0.028 0.000 2.034 247 L HA -0.001 4.339 4.340 -0.000 0.000 0.203 247 L C 2.197 179.138 176.870 0.118 0.000 1.074 247 L CA 2.526 57.394 54.840 0.047 0.000 0.748 247 L CB -0.762 41.323 42.059 0.044 0.000 0.905 247 L HN 0.522 nan 8.230 nan 0.000 0.439 248 E N -0.570 119.730 120.200 0.167 0.000 2.209 248 E HA -0.284 4.066 4.350 -0.000 0.000 0.196 248 E C 2.225 178.900 176.600 0.125 0.000 0.993 248 E CA 0.565 57.063 56.400 0.163 0.000 0.819 248 E CB -0.154 29.664 29.700 0.197 0.000 0.745 248 E HN 0.314 nan 8.360 nan 0.000 0.477 249 R N 0.316 120.880 120.500 0.107 0.000 2.159 249 R HA -0.158 4.182 4.340 -0.000 0.000 0.237 249 R C 1.767 178.108 176.300 0.067 0.000 1.131 249 R CA 0.987 57.133 56.100 0.077 0.000 0.982 249 R CB -0.074 30.259 30.300 0.056 0.000 0.868 249 R HN 0.228 nan 8.270 nan 0.000 0.453 250 L N -0.935 120.333 121.223 0.074 0.000 2.316 250 L HA 0.083 4.422 4.340 -0.000 0.000 0.207 250 L C 2.209 179.131 176.870 0.086 0.000 1.070 250 L CA 1.234 56.116 54.840 0.070 0.000 0.820 250 L CB -0.881 41.218 42.059 0.066 0.000 0.992 250 L HN -0.040 nan 8.230 nan 0.000 0.466 251 T N -0.238 114.387 114.554 0.119 0.000 2.918 251 T HA -0.152 4.198 4.350 -0.000 0.000 0.271 251 T C 0.829 175.586 174.700 0.095 0.000 1.104 251 T CA 0.739 62.921 62.100 0.136 0.000 1.114 251 T CB -0.316 68.658 68.868 0.178 0.000 0.855 251 T HN 0.211 nan 8.240 nan 0.000 0.518 252 Q N 0.540 120.387 119.800 0.079 0.000 2.307 252 Q HA 0.404 4.744 4.340 -0.000 0.000 0.261 252 Q C 1.304 177.332 176.000 0.047 0.000 1.051 252 Q CA 0.550 56.389 55.803 0.060 0.000 0.911 252 Q CB 0.706 29.478 28.738 0.057 0.000 1.227 252 Q HN 0.498 nan 8.270 nan 0.000 0.418 253 G N 2.247 111.071 108.800 0.040 0.000 2.232 253 G HA2 -0.196 3.763 3.960 -0.000 0.000 0.226 253 G HA3 -0.196 3.763 3.960 -0.000 0.000 0.226 253 G C 0.196 175.112 174.900 0.026 0.000 0.996 253 G CA -0.406 44.711 45.100 0.030 0.000 0.626 253 G HN 0.437 nan 8.290 nan 0.000 0.509 254 M N 0.874 120.494 119.600 0.033 0.000 2.423 254 M HA 0.518 4.998 4.480 -0.000 0.000 0.335 254 M C -0.886 175.426 176.300 0.020 0.000 1.177 254 M CA -0.546 54.767 55.300 0.023 0.000 1.038 254 M CB 1.437 34.052 32.600 0.026 0.000 1.641 254 M HN 0.176 nan 8.290 nan 0.000 0.455 255 D N 2.868 123.268 120.400 -0.001 0.000 2.477 255 D HA 0.393 5.033 4.640 -0.000 0.000 0.239 255 D C -0.665 175.604 176.300 -0.051 0.000 1.102 255 D CA -0.321 53.675 54.000 -0.008 0.000 0.901 255 D CB 0.472 41.267 40.800 -0.007 0.000 1.026 255 D HN 0.251 nan 8.370 nan 0.000 0.515 256 I N 1.700 122.229 120.570 -0.069 0.000 2.934 256 I HA 0.344 4.514 4.170 -0.000 0.000 0.315 256 I C 0.242 176.227 176.117 -0.220 0.000 0.997 256 I CA -0.565 60.594 61.300 -0.235 0.000 1.184 256 I CB 1.184 38.938 38.000 -0.410 0.000 1.400 256 I HN 0.447 nan 8.210 nan 0.000 0.549 257 Q N 2.553 122.123 119.800 -0.384 0.000 2.786 257 Q HA 0.215 4.555 4.340 -0.000 0.000 0.240 257 Q C -1.770 174.018 176.000 -0.353 0.000 0.928 257 Q CA -0.414 55.245 55.803 -0.240 0.000 0.721 257 Q CB 1.231 29.864 28.738 -0.176 0.000 1.318 257 Q HN 0.430 nan 8.270 nan 0.000 0.474 258 W N 3.095 124.309 121.300 -0.142 0.000 2.381 258 W HA 0.247 4.907 4.660 -0.000 0.000 0.321 258 W C 0.146 176.556 176.519 -0.182 0.000 1.407 258 W CA -0.244 57.010 57.345 -0.152 0.000 1.274 258 W CB 0.227 29.619 29.460 -0.114 0.000 1.310 258 W HN 0.351 nan 8.180 nan 0.000 0.551 259 M N 3.421 122.944 119.600 -0.128 0.000 2.149 259 M HA 0.122 4.602 4.480 -0.000 0.000 0.342 259 M C -0.604 175.712 176.300 0.027 0.000 1.068 259 M CA -1.008 54.156 55.300 -0.226 0.000 0.991 259 M CB 0.663 32.712 32.600 -0.919 0.000 1.596 259 M HN 0.327 nan 8.290 nan 0.000 0.439 260 H N 4.215 123.298 119.070 0.020 0.000 2.914 260 H HA 0.492 5.048 4.556 -0.000 0.000 0.264 260 H C -0.866 174.535 175.328 0.120 0.000 1.433 260 H CA -0.891 55.204 56.048 0.079 0.000 1.342 260 H CB 0.077 29.870 29.762 0.052 0.000 1.582 260 H HN 0.456 nan 8.280 nan 0.000 0.525 261 V N 5.595 125.434 119.914 -0.124 0.000 2.403 261 V HA 0.255 4.374 4.120 -0.000 0.000 0.265 261 V C -2.018 173.827 176.094 -0.415 0.000 1.034 261 V CA -1.518 60.712 62.300 -0.117 0.000 1.036 261 V CB 0.031 31.936 31.823 0.137 0.000 1.032 261 V HN 0.611 nan 8.190 nan 0.000 0.478 262 P HA 0.016 nan 4.420 nan 0.000 0.288 262 P C 1.301 178.538 177.300 -0.105 0.000 1.320 262 P CA 0.881 63.807 63.100 -0.289 0.000 0.862 262 P CB 0.068 31.713 31.700 -0.092 0.000 1.369 263 G N -0.183 108.625 108.800 0.014 0.000 2.470 263 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.173 263 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.173 263 G C -0.033 174.854 174.900 -0.022 0.000 1.515 263 G CA 0.862 46.001 45.100 0.064 0.000 0.889 263 G HN 0.648 nan 8.290 nan 0.000 0.467 264 H N 0.009 119.063 119.070 -0.027 0.000 2.483 264 H HA 0.494 5.049 4.556 -0.000 0.000 0.224 264 H C 0.969 176.260 175.328 -0.062 0.000 1.690 264 H CA -0.094 55.929 56.048 -0.041 0.000 1.217 264 H CB 0.342 30.084 29.762 -0.034 0.000 1.619 264 H HN 0.375 nan 8.280 nan 0.000 0.528 265 S N -0.902 114.804 115.700 0.010 0.000 3.446 265 S HA 0.514 4.984 4.470 -0.000 0.000 0.177 265 S C 1.375 175.902 174.600 -0.122 0.000 0.834 265 S CA -0.089 58.080 58.200 -0.053 0.000 1.201 265 S CB -0.368 62.798 63.200 -0.057 0.000 0.765 265 S HN 0.591 nan 8.310 nan 0.000 0.761 266 G N 1.446 110.155 108.800 -0.151 0.000 2.523 266 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.734 266 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.734 266 G C -0.277 174.403 174.900 -0.367 0.000 1.344 266 G CA 0.526 45.494 45.100 -0.220 0.000 0.902 266 G HN 0.557 nan 8.290 nan 0.000 0.527 267 F N -1.202 118.675 119.950 -0.122 0.000 2.348 267 F HA 0.485 5.012 4.527 -0.000 0.000 0.308 267 F C 2.016 177.655 175.800 -0.269 0.000 1.175 267 F CA -0.364 57.541 58.000 -0.158 0.000 1.080 267 F CB 0.532 39.470 39.000 -0.104 0.000 1.341 267 F HN 0.239 nan 8.300 nan 0.000 0.518 268 I N 0.780 121.358 120.570 0.013 0.000 2.286 268 I HA -0.181 3.989 4.170 -0.000 0.000 0.248 268 I C 2.440 178.346 176.117 -0.351 0.000 1.115 268 I CA 1.390 62.611 61.300 -0.132 0.000 1.392 268 I CB -0.858 37.106 38.000 -0.059 0.000 1.065 268 I HN 0.847 nan 8.210 nan 0.000 0.418 269 G N 0.819 109.374 108.800 -0.410 0.000 2.532 269 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.222 269 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.222 269 G C 1.474 175.601 174.900 -1.288 0.000 1.102 269 G CA 0.882 45.511 45.100 -0.785 0.000 0.742 269 G HN 0.351 nan 8.290 nan 0.000 0.577 270 N N 0.404 118.421 118.700 -1.138 0.000 2.368 270 N HA -0.028 4.712 4.740 -0.000 0.000 0.176 270 N C 2.308 177.598 175.510 -0.366 0.000 1.021 270 N CA 1.190 53.811 53.050 -0.715 0.000 0.888 270 N CB 0.073 38.326 38.487 -0.389 0.000 0.995 270 N HN 0.475 nan 8.380 nan 0.000 0.437 271 E N 1.132 121.132 120.200 -0.333 0.000 2.427 271 E HA -0.035 4.315 4.350 -0.000 0.000 0.196 271 E C 1.592 178.041 176.600 -0.252 0.000 1.028 271 E CA 0.454 56.721 56.400 -0.222 0.000 0.864 271 E CB -0.304 29.295 29.700 -0.168 0.000 0.813 271 E HN 0.343 nan 8.360 nan 0.000 0.514 272 E N 0.213 120.166 120.200 -0.411 0.000 2.028 272 E HA -0.052 4.297 4.350 -0.000 0.000 0.191 272 E C 2.541 178.969 176.600 -0.286 0.000 0.988 272 E CA 1.242 57.350 56.400 -0.487 0.000 0.799 272 E CB -0.612 28.394 29.700 -1.157 0.000 0.755 272 E HN 0.537 nan 8.360 nan 0.000 0.447 273 A N 1.718 124.401 122.820 -0.228 0.000 1.851 273 A HA -0.273 4.047 4.320 -0.000 0.000 0.216 273 A C 1.975 179.530 177.584 -0.048 0.000 1.195 273 A CA 2.168 54.175 52.037 -0.051 0.000 0.622 273 A CB -1.021 17.987 19.000 0.014 0.000 0.831 273 A HN 0.217 nan 8.150 nan 0.000 0.444 274 D N -1.140 119.217 120.400 -0.071 0.000 2.472 274 D HA -0.308 4.332 4.640 -0.000 0.000 0.194 274 D C 2.487 178.763 176.300 -0.041 0.000 1.023 274 D CA 3.561 57.528 54.000 -0.055 0.000 0.869 274 D CB -0.268 40.481 40.800 -0.083 0.000 0.997 274 D HN 0.429 nan 8.370 nan 0.000 0.463 275 R N 0.096 120.561 120.500 -0.059 0.000 2.083 275 R HA -0.095 4.245 4.340 -0.000 0.000 0.237 275 R C 2.616 178.909 176.300 -0.011 0.000 1.137 275 R CA 1.827 57.905 56.100 -0.036 0.000 0.951 275 R CB -1.577 28.694 30.300 -0.049 0.000 0.851 275 R HN 0.363 nan 8.270 nan 0.000 0.434 276 L N -0.185 121.035 121.223 -0.005 0.000 1.915 276 L HA -0.201 4.139 4.340 -0.000 0.000 0.225 276 L C 3.148 180.037 176.870 0.032 0.000 1.084 276 L CA 1.701 56.559 54.840 0.030 0.000 0.788 276 L CB -0.937 41.157 42.059 0.059 0.000 0.892 276 L HN 0.554 nan 8.230 nan 0.000 0.434 277 A N 1.002 123.843 122.820 0.036 0.000 1.893 277 A HA -0.312 4.008 4.320 -0.000 0.000 0.222 277 A C 2.052 179.653 177.584 0.028 0.000 1.309 277 A CA 2.857 54.917 52.037 0.038 0.000 0.681 277 A CB -1.151 17.872 19.000 0.038 0.000 0.842 277 A HN 0.646 nan 8.150 nan 0.000 0.468 278 R N -0.392 120.118 120.500 0.017 0.000 2.362 278 R HA 0.029 4.369 4.340 -0.000 0.000 0.204 278 R C 1.167 177.476 176.300 0.014 0.000 1.088 278 R CA 1.460 57.568 56.100 0.013 0.000 1.121 278 R CB -0.193 30.110 30.300 0.005 0.000 0.954 278 R HN 0.679 nan 8.270 nan 0.000 0.478 279 E N 0.499 120.711 120.200 0.019 0.000 2.406 279 E HA 0.096 4.445 4.350 -0.000 0.000 0.204 279 E C 1.931 178.546 176.600 0.026 0.000 0.820 279 E CA 0.674 57.087 56.400 0.021 0.000 1.136 279 E CB -0.392 29.321 29.700 0.023 0.000 1.129 279 E HN 0.196 nan 8.360 nan 0.000 0.530 280 G N 1.009 109.829 108.800 0.033 0.000 2.499 280 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.221 280 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.221 280 G C 1.487 176.406 174.900 0.031 0.000 1.109 280 G CA 1.099 46.222 45.100 0.038 0.000 0.749 280 G HN 0.423 nan 8.290 nan 0.000 0.568 281 A N 1.045 123.880 122.820 0.026 0.000 1.837 281 A HA 0.239 4.559 4.320 -0.000 0.000 0.216 281 A C 2.089 179.684 177.584 0.018 0.000 1.210 281 A CA 2.596 54.645 52.037 0.020 0.000 0.632 281 A CB -1.254 17.755 19.000 0.016 0.000 0.843 281 A HN 0.954 nan 8.150 nan 0.000 0.448 282 K N 0.000 120.410 120.400 0.017 0.000 2.780 282 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 282 K CA 0.000 56.296 56.287 0.015 0.000 0.838 282 K CB 0.000 32.509 32.500 0.014 0.000 1.064 282 K HN 0.000 nan 8.250 nan 0.000 0.543