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 2zug_1_A DATA FIRST_RESID 2 DATA SEQUENCE ATFQTDADFL LVGDDTSRYE EVXKTFDTVE AVRKSDLDDR VYXVCLKQGS DATA SEQUENCE TFVLNGGIEE LRLLTGDSTL EIQPXIVPTT 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.606 177.584 0.037 0.000 1.274 2 A CA 0.000 52.046 52.037 0.016 0.000 0.836 2 A CB 0.000 19.008 19.000 0.014 0.000 0.831 3 T N 1.355 115.934 114.554 0.043 0.000 2.851 3 T HA 0.501 4.851 4.350 -0.000 0.000 0.298 3 T C -0.690 174.088 174.700 0.130 0.000 0.977 3 T CA 0.585 62.720 62.100 0.058 0.000 1.126 3 T CB -0.226 68.654 68.868 0.020 0.000 0.916 3 T HN 0.677 nan 8.240 nan 0.000 0.529 4 F N 3.492 123.407 119.950 -0.059 0.000 2.421 4 F HA 0.575 5.102 4.527 -0.000 0.000 0.337 4 F C -0.012 175.752 175.800 -0.060 0.000 1.105 4 F CA -1.178 56.786 58.000 -0.059 0.000 1.049 4 F CB 1.105 40.068 39.000 -0.062 0.000 1.139 4 F HN 0.497 nan 8.300 nan 0.000 0.479 5 Q N 2.405 121.868 119.800 -0.562 0.000 2.462 5 Q HA 0.582 4.922 4.340 -0.000 0.000 0.285 5 Q C -1.551 174.073 176.000 -0.626 0.000 1.035 5 Q CA -1.065 54.375 55.803 -0.605 0.000 0.799 5 Q CB 2.727 31.331 28.738 -0.223 0.000 1.452 5 Q HN 0.821 nan 8.270 nan 0.000 0.404 6 T N -0.360 113.972 114.554 -0.369 0.000 3.168 6 T HA 0.160 4.510 4.350 -0.000 0.000 0.373 6 T C -1.364 173.326 174.700 -0.017 0.000 1.681 6 T CA -0.418 61.590 62.100 -0.153 0.000 1.135 6 T CB 0.981 69.765 68.868 -0.140 0.000 1.477 6 T HN 0.561 nan 8.240 nan 0.000 0.480 7 D N 1.743 122.156 120.400 0.021 0.000 2.367 7 D HA 0.454 5.094 4.640 -0.000 0.000 0.207 7 D C 0.848 177.187 176.300 0.066 0.000 1.034 7 D CA 0.588 54.613 54.000 0.042 0.000 0.861 7 D CB 0.534 41.350 40.800 0.026 0.000 0.943 7 D HN 0.783 nan 8.370 nan 0.000 0.515 8 A N 0.553 123.426 122.820 0.089 0.000 2.303 8 A HA 0.350 4.669 4.320 -0.000 0.000 0.317 8 A C 0.003 177.680 177.584 0.155 0.000 1.149 8 A CA -0.736 51.360 52.037 0.100 0.000 0.822 8 A CB 0.729 19.784 19.000 0.093 0.000 1.131 8 A HN -0.104 nan 8.150 nan 0.000 0.493 9 D N 0.020 120.454 120.400 0.058 0.000 2.341 9 D HA 0.418 5.058 4.640 -0.000 0.000 0.235 9 D C -0.165 176.172 176.300 0.062 0.000 1.265 9 D CA 1.372 55.336 54.000 -0.060 0.000 0.888 9 D CB 0.236 40.977 40.800 -0.098 0.000 1.192 9 D HN 0.498 nan 8.370 nan 0.000 0.462 10 F N -2.747 117.176 119.950 -0.045 0.000 3.122 10 F HA 0.527 5.054 4.527 0.000 0.000 0.325 10 F C -2.079 173.708 175.800 -0.022 0.000 1.162 10 F CA -1.204 56.782 58.000 -0.023 0.000 0.876 10 F CB 0.624 39.620 39.000 -0.008 0.000 1.429 10 F HN 0.086 nan 8.300 nan 0.000 0.484 11 L N 1.817 123.269 121.223 0.382 0.000 2.323 11 L HA 0.697 5.037 4.340 -0.000 0.000 0.265 11 L C -1.148 175.928 176.870 0.343 0.000 1.012 11 L CA -1.056 53.932 54.840 0.246 0.000 0.820 11 L CB 2.147 44.296 42.059 0.151 0.000 1.334 11 L HN 0.569 nan 8.230 nan 0.000 0.427 12 L N 2.573 123.962 121.223 0.276 0.000 2.319 12 L HA 0.582 4.922 4.340 -0.000 0.000 0.281 12 L C -1.014 176.048 176.870 0.320 0.000 1.005 12 L CA -0.751 54.240 54.840 0.252 0.000 0.828 12 L CB 1.957 44.133 42.059 0.194 0.000 1.227 12 L HN 0.274 nan 8.230 nan 0.000 0.415 13 V N 2.018 122.072 119.914 0.233 0.000 2.444 13 V HA 0.916 5.036 4.120 -0.000 0.000 0.294 13 V C 0.274 176.495 176.094 0.213 0.000 1.022 13 V CA -0.451 61.973 62.300 0.207 0.000 0.850 13 V CB 1.380 33.273 31.823 0.117 0.000 0.992 13 V HN 0.898 nan 8.190 nan 0.000 0.426 14 G N 2.023 110.953 108.800 0.216 0.000 2.646 14 G HA2 0.505 4.465 3.960 -0.000 0.000 0.291 14 G HA3 0.505 4.465 3.960 -0.000 0.000 0.291 14 G C -0.631 174.310 174.900 0.069 0.000 1.445 14 G CA -0.444 44.767 45.100 0.186 0.000 0.814 14 G HN 0.441 nan 8.290 nan 0.000 0.495 15 D N -0.548 119.884 120.400 0.053 0.000 2.347 15 D HA 0.083 4.723 4.640 -0.000 0.000 0.213 15 D C -0.163 176.127 176.300 -0.016 0.000 0.985 15 D CA 0.851 54.859 54.000 0.013 0.000 0.879 15 D CB 0.797 41.609 40.800 0.020 0.000 0.919 15 D HN 0.324 nan 8.370 nan 0.000 0.526 16 D N -0.013 120.379 120.400 -0.014 0.000 2.389 16 D HA 0.071 4.711 4.640 -0.000 0.000 0.256 16 D C 0.405 176.592 176.300 -0.187 0.000 1.239 16 D CA -0.259 53.712 54.000 -0.048 0.000 0.925 16 D CB 0.897 41.712 40.800 0.025 0.000 1.145 16 D HN -0.118 nan 8.370 nan 0.000 0.542 17 T N -0.810 113.472 114.554 -0.453 0.000 3.105 17 T HA 0.028 4.378 4.350 -0.000 0.000 0.253 17 T C 1.585 175.982 174.700 -0.505 0.000 1.047 17 T CA 0.344 61.769 62.100 -1.126 0.000 0.944 17 T CB -0.132 68.124 68.868 -1.020 0.000 1.016 17 T HN 0.165 nan 8.240 nan 0.000 0.544 18 S N 1.758 117.349 115.700 -0.183 0.000 2.465 18 S HA -0.046 4.424 4.470 -0.000 0.000 0.241 18 S C 1.831 176.431 174.600 0.001 0.000 1.000 18 S CA 0.353 58.517 58.200 -0.060 0.000 0.964 18 S CB -0.405 62.785 63.200 -0.018 0.000 0.763 18 S HN 0.562 nan 8.310 nan 0.000 0.512 19 R N -1.628 118.916 120.500 0.073 0.000 2.476 19 R HA 0.275 4.614 4.340 -0.000 0.000 0.276 19 R C 0.861 177.261 176.300 0.166 0.000 0.941 19 R CA -0.177 55.992 56.100 0.114 0.000 1.088 19 R CB -0.013 30.354 30.300 0.111 0.000 1.216 19 R HN 0.321 nan 8.270 nan 0.000 0.533 20 Y N 1.923 122.117 120.300 -0.177 0.000 2.040 20 Y HA -0.313 4.237 4.550 -0.000 0.000 0.275 20 Y C 2.324 178.120 175.900 -0.175 0.000 1.171 20 Y CA 1.515 59.459 58.100 -0.259 0.000 1.123 20 Y CB -0.589 37.484 38.460 -0.646 0.000 0.963 20 Y HN 0.148 nan 8.280 nan 0.000 0.493 21 E N -0.052 120.153 120.200 0.008 0.000 2.058 21 E HA -0.275 4.075 4.350 -0.000 0.000 0.194 21 E C 2.318 178.971 176.600 0.089 0.000 0.997 21 E CA 1.391 57.835 56.400 0.073 0.000 0.801 21 E CB -0.172 29.601 29.700 0.122 0.000 0.746 21 E HN 0.618 nan 8.360 nan 0.000 0.450 22 E N 0.256 120.503 120.200 0.079 0.000 2.058 22 E HA -0.128 4.222 4.350 -0.000 0.000 0.194 22 E C 0.832 177.487 176.600 0.091 0.000 0.997 22 E CA 0.763 57.208 56.400 0.074 0.000 0.801 22 E CB 0.095 29.832 29.700 0.061 0.000 0.746 22 E HN 0.025 nan 8.360 nan 0.000 0.450 26 T N -0.550 114.036 114.554 0.053 0.000 3.113 26 T HA 0.119 4.469 4.350 -0.000 0.000 0.263 26 T C 0.331 174.862 174.700 -0.281 0.000 1.143 26 T CA 0.354 62.359 62.100 -0.158 0.000 1.090 26 T CB -0.411 68.261 68.868 -0.327 0.000 0.922 26 T HN -0.062 nan 8.240 nan 0.000 0.521 27 F N 3.360 123.368 119.950 0.097 0.000 2.361 27 F HA 0.336 4.863 4.527 -0.000 0.000 0.364 27 F C 1.003 176.866 175.800 0.104 0.000 1.120 27 F CA -1.897 56.174 58.000 0.118 0.000 1.102 27 F CB 1.077 40.234 39.000 0.262 0.000 1.183 27 F HN 0.058 nan 8.300 nan 0.000 0.476 28 D N -0.721 119.788 120.400 0.181 0.000 2.378 28 D HA -0.153 4.487 4.640 -0.000 0.000 0.222 28 D C 1.562 177.948 176.300 0.143 0.000 0.980 28 D CA 1.186 55.258 54.000 0.121 0.000 0.907 28 D CB -0.762 40.074 40.800 0.061 0.000 0.899 28 D HN 0.541 nan 8.370 nan 0.000 0.527 29 T N -2.556 112.128 114.554 0.216 0.000 3.054 29 T HA 0.129 4.478 4.350 -0.000 0.000 0.259 29 T C 1.008 175.829 174.700 0.201 0.000 1.092 29 T CA -0.264 61.955 62.100 0.199 0.000 1.121 29 T CB -0.307 68.703 68.868 0.237 0.000 0.912 29 T HN -0.037 nan 8.240 nan 0.000 0.489 30 V N 2.406 122.466 119.914 0.243 0.000 2.555 30 V HA 0.208 4.328 4.120 -0.000 0.000 0.286 30 V C 1.449 177.593 176.094 0.083 0.000 1.044 30 V CA -0.101 62.279 62.300 0.134 0.000 1.026 30 V CB 1.336 33.248 31.823 0.148 0.000 0.981 30 V HN 0.439 nan 8.190 nan 0.000 0.480 31 E N 3.096 123.314 120.200 0.029 0.000 2.162 31 E HA 0.359 4.709 4.350 -0.000 0.000 0.193 31 E C 0.552 177.161 176.600 0.015 0.000 0.953 31 E CA 0.865 57.279 56.400 0.023 0.000 0.849 31 E CB 0.676 30.380 29.700 0.007 0.000 0.810 31 E HN 0.851 nan 8.360 nan 0.000 0.470 32 A N -0.073 122.742 122.820 -0.009 0.000 2.602 32 A HA 0.632 4.952 4.320 -0.000 0.000 0.290 32 A C -1.577 175.997 177.584 -0.017 0.000 1.114 32 A CA -0.564 51.472 52.037 -0.001 0.000 0.683 32 A CB 2.102 21.098 19.000 -0.006 0.000 1.281 32 A HN 0.018 nan 8.150 nan 0.000 0.416 33 V N 0.267 120.195 119.914 0.023 0.000 2.971 33 V HA 0.791 4.911 4.120 -0.000 0.000 0.309 33 V C -0.608 175.536 176.094 0.083 0.000 1.130 33 V CA -0.517 61.821 62.300 0.064 0.000 0.964 33 V CB 2.211 34.110 31.823 0.128 0.000 1.029 33 V HN 0.937 nan 8.190 nan 0.000 0.427 34 R N 2.849 123.382 120.500 0.056 0.000 2.522 34 R HA 0.441 4.781 4.340 -0.000 0.000 0.283 34 R C -1.022 175.063 176.300 -0.359 0.000 1.074 34 R CA -0.807 55.238 56.100 -0.090 0.000 0.925 34 R CB 1.934 32.182 30.300 -0.086 0.000 1.205 34 R HN 0.823 nan 8.270 nan 0.000 0.436 35 K N 1.595 121.575 120.400 -0.700 0.000 2.326 35 K HA 0.196 4.516 4.320 -0.000 0.000 0.275 35 K C -0.008 176.321 176.600 -0.451 0.000 1.018 35 K CA -0.428 55.213 56.287 -1.077 0.000 0.962 35 K CB 1.372 33.264 32.500 -1.013 0.000 0.953 35 K HN 0.199 nan 8.250 nan 0.000 0.475 36 S N 1.303 116.808 115.700 -0.325 0.000 2.549 36 S HA -0.022 4.448 4.470 -0.000 0.000 0.283 36 S C 0.390 174.910 174.600 -0.133 0.000 1.320 36 S CA -0.638 57.463 58.200 -0.164 0.000 1.058 36 S CB 0.375 63.517 63.200 -0.097 0.000 0.882 36 S HN 0.629 nan 8.310 nan 0.000 0.498 37 D N 3.642 123.985 120.400 -0.095 0.000 2.277 37 D HA -0.004 4.636 4.640 -0.000 0.000 0.208 37 D C 1.687 177.955 176.300 -0.054 0.000 0.962 37 D CA 0.830 54.787 54.000 -0.072 0.000 0.865 37 D CB 0.105 40.871 40.800 -0.055 0.000 0.939 37 D HN 0.504 nan 8.370 nan 0.000 0.510 38 L N -0.320 120.874 121.223 -0.049 0.000 2.209 38 L HA 0.029 4.369 4.340 -0.000 0.000 0.207 38 L C 0.445 177.297 176.870 -0.029 0.000 1.094 38 L CA 0.651 55.471 54.840 -0.034 0.000 0.790 38 L CB 0.219 42.262 42.059 -0.026 0.000 0.932 38 L HN -0.135 nan 8.230 nan 0.000 0.447 39 D N -1.327 119.051 120.400 -0.036 0.000 2.738 39 D HA 0.082 4.722 4.640 -0.000 0.000 0.218 39 D C -0.133 176.148 176.300 -0.030 0.000 1.345 39 D CA -0.358 53.628 54.000 -0.024 0.000 0.943 39 D CB 1.335 42.131 40.800 -0.007 0.000 1.514 39 D HN -0.192 nan 8.370 nan 0.000 0.585 40 D N 1.775 122.158 120.400 -0.027 0.000 2.271 40 D HA -0.113 4.526 4.640 -0.000 0.000 0.207 40 D C 1.367 177.673 176.300 0.010 0.000 0.983 40 D CA 0.922 54.908 54.000 -0.023 0.000 0.878 40 D CB 0.245 41.035 40.800 -0.018 0.000 0.920 40 D HN 0.413 nan 8.370 nan 0.000 0.479 41 R N -0.367 120.144 120.500 0.019 0.000 2.319 41 R HA 0.138 4.478 4.340 -0.000 0.000 0.204 41 R C -0.146 176.220 176.300 0.110 0.000 0.954 41 R CA -0.009 56.116 56.100 0.041 0.000 1.066 41 R CB 0.693 31.014 30.300 0.035 0.000 0.991 41 R HN -0.020 nan 8.270 nan 0.000 0.486 42 V N 0.573 120.551 119.914 0.107 0.000 2.628 42 V HA 0.387 4.507 4.120 -0.000 0.000 0.306 42 V C -0.850 175.339 176.094 0.160 0.000 1.045 42 V CA -0.789 61.599 62.300 0.148 0.000 0.905 42 V CB 1.503 33.361 31.823 0.058 0.000 0.997 42 V HN -0.017 nan 8.190 nan 0.000 0.436 46 C N 5.621 124.744 119.300 -0.295 0.000 2.303 46 C HA 0.761 5.220 4.460 -0.000 0.000 0.326 46 C C 0.330 175.232 174.990 -0.148 0.000 1.285 46 C CA -0.953 57.947 59.018 -0.196 0.000 1.675 46 C CB 0.277 27.952 27.740 -0.108 0.000 2.289 46 C HN 0.762 nan 8.230 nan 0.000 0.512 47 L N 2.313 123.471 121.223 -0.109 0.000 2.399 47 L HA 0.383 4.723 4.340 -0.000 0.000 0.266 47 L C 0.571 177.445 176.870 0.006 0.000 1.114 47 L CA -0.365 54.459 54.840 -0.026 0.000 0.804 47 L CB 0.390 42.462 42.059 0.022 0.000 1.146 47 L HN 0.640 nan 8.230 nan 0.000 0.451 48 K N 1.446 121.867 120.400 0.035 0.000 2.355 48 K HA 0.030 4.350 4.320 -0.000 0.000 0.270 48 K C 0.017 176.634 176.600 0.028 0.000 1.003 48 K CA -0.131 56.175 56.287 0.032 0.000 0.957 48 K CB 0.461 32.988 32.500 0.044 0.000 0.939 48 K HN 0.496 nan 8.250 nan 0.000 0.482 49 Q N 0.859 120.671 119.800 0.020 0.000 2.304 49 Q HA -0.089 4.251 4.340 -0.000 0.000 0.301 49 Q C 0.841 176.854 176.000 0.021 0.000 1.063 49 Q CA 1.329 57.142 55.803 0.017 0.000 0.947 49 Q CB 0.298 29.044 28.738 0.012 0.000 1.201 49 Q HN 0.859 nan 8.270 nan 0.000 0.389 50 G N 2.755 111.567 108.800 0.020 0.000 2.458 50 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.237 50 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.237 50 G C 0.173 175.088 174.900 0.025 0.000 1.113 50 G CA 0.316 45.427 45.100 0.019 0.000 0.655 50 G HN 0.702 nan 8.290 nan 0.000 0.513 51 S N 0.845 116.565 115.700 0.034 0.000 2.569 51 S HA 0.472 4.942 4.470 -0.000 0.000 0.274 51 S C 0.250 174.881 174.600 0.053 0.000 1.353 51 S CA 0.965 59.193 58.200 0.047 0.000 1.023 51 S CB 1.189 64.430 63.200 0.069 0.000 0.876 51 S HN 0.675 nan 8.310 nan 0.000 0.540 52 T N 2.676 117.259 114.554 0.048 0.000 2.890 52 T HA 0.313 4.663 4.350 -0.000 0.000 0.295 52 T C -0.651 174.077 174.700 0.046 0.000 0.993 52 T CA -0.421 61.700 62.100 0.037 0.000 0.979 52 T CB 0.291 69.153 68.868 -0.009 0.000 0.967 52 T HN 0.443 nan 8.240 nan 0.000 0.441 53 F N 5.696 125.601 119.950 -0.075 0.000 2.506 53 F HA 0.453 4.980 4.527 -0.000 0.000 0.371 53 F C 0.221 175.878 175.800 -0.238 0.000 1.078 53 F CA -0.371 57.565 58.000 -0.107 0.000 1.195 53 F CB 0.324 39.290 39.000 -0.056 0.000 1.099 53 F HN 0.353 nan 8.300 nan 0.000 0.548 54 V N 6.294 125.784 119.914 -0.707 0.000 2.656 54 V HA 0.738 4.858 4.120 -0.000 0.000 0.307 54 V C -1.828 173.878 176.094 -0.647 0.000 1.051 54 V CA -1.006 60.971 62.300 -0.537 0.000 0.893 54 V CB 1.688 33.354 31.823 -0.261 0.000 0.999 54 V HN 0.727 nan 8.190 nan 0.000 0.426 55 L N 4.366 125.350 121.223 -0.399 0.000 2.471 55 L HA 0.564 4.904 4.340 -0.000 0.000 0.263 55 L C 0.881 177.731 176.870 -0.033 0.000 0.985 55 L CA 0.202 54.923 54.840 -0.199 0.000 0.868 55 L CB 1.099 43.097 42.059 -0.101 0.000 1.203 55 L HN 0.822 nan 8.230 nan 0.000 0.429 56 N N 2.857 121.545 118.700 -0.020 0.000 2.036 56 N HA -0.142 4.598 4.740 -0.000 0.000 0.195 56 N C 1.219 176.743 175.510 0.023 0.000 1.037 56 N CA 1.787 54.837 53.050 0.001 0.000 0.855 56 N CB 0.264 38.750 38.487 -0.002 0.000 1.033 56 N HN 0.812 nan 8.380 nan 0.000 0.423 57 G N -0.107 108.715 108.800 0.036 0.000 2.776 57 G HA2 0.273 4.233 3.960 -0.000 0.000 0.209 57 G HA3 0.273 4.233 3.960 -0.000 0.000 0.209 57 G C 0.776 175.698 174.900 0.037 0.000 1.145 57 G CA 0.692 45.813 45.100 0.035 0.000 0.791 57 G HN 0.649 nan 8.290 nan 0.000 0.530 58 G N 0.011 108.844 108.800 0.055 0.000 2.645 58 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.246 58 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.246 58 G C 0.746 175.661 174.900 0.025 0.000 1.322 58 G CA -0.064 45.070 45.100 0.056 0.000 0.898 58 G HN 0.324 nan 8.290 nan 0.000 0.573 59 I N 0.638 121.175 120.570 -0.055 0.000 2.286 59 I HA -0.005 4.165 4.170 -0.000 0.000 0.248 59 I C 2.515 178.602 176.117 -0.049 0.000 1.115 59 I CA 2.428 63.670 61.300 -0.097 0.000 1.392 59 I CB -0.749 37.139 38.000 -0.187 0.000 1.065 59 I HN 0.612 nan 8.210 nan 0.000 0.418 60 E N 0.560 120.741 120.200 -0.032 0.000 2.153 60 E HA -0.244 4.106 4.350 -0.000 0.000 0.194 60 E C 2.079 178.682 176.600 0.005 0.000 0.988 60 E CA 1.184 57.574 56.400 -0.015 0.000 0.811 60 E CB -0.424 29.270 29.700 -0.011 0.000 0.746 60 E HN 0.662 nan 8.360 nan 0.000 0.466 61 E N 0.351 120.563 120.200 0.019 0.000 2.077 61 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 61 E C 1.810 178.446 176.600 0.061 0.000 0.989 61 E CA 0.806 57.234 56.400 0.046 0.000 0.800 61 E CB -0.086 29.654 29.700 0.066 0.000 0.746 61 E HN 0.191 nan 8.360 nan 0.000 0.452 62 L N 1.288 122.540 121.223 0.049 0.000 2.056 62 L HA -0.046 4.294 4.340 -0.000 0.000 0.207 62 L C 2.260 179.126 176.870 -0.006 0.000 1.078 62 L CA 1.607 56.469 54.840 0.036 0.000 0.749 62 L CB -0.478 41.577 42.059 -0.006 0.000 0.901 62 L HN 0.077 nan 8.230 nan 0.000 0.433 63 R N -1.090 119.400 120.500 -0.017 0.000 2.091 63 R HA -0.179 4.161 4.340 -0.000 0.000 0.238 63 R C 2.088 178.395 176.300 0.013 0.000 1.136 63 R CA 1.520 57.613 56.100 -0.012 0.000 0.959 63 R CB -0.756 29.538 30.300 -0.010 0.000 0.856 63 R HN 0.283 nan 8.270 nan 0.000 0.437 64 L N 1.172 122.407 121.223 0.020 0.000 2.056 64 L HA -0.112 4.228 4.340 -0.000 0.000 0.207 64 L C 2.031 178.923 176.870 0.037 0.000 1.078 64 L CA 1.542 56.398 54.840 0.027 0.000 0.749 64 L CB -0.502 41.573 42.059 0.027 0.000 0.901 64 L HN 0.127 nan 8.230 nan 0.000 0.433 65 L N -1.244 120.009 121.223 0.050 0.000 2.093 65 L HA -0.208 4.132 4.340 -0.000 0.000 0.208 65 L C 2.281 179.185 176.870 0.057 0.000 1.085 65 L CA 1.706 56.585 54.840 0.064 0.000 0.755 65 L CB -0.672 41.454 42.059 0.111 0.000 0.904 65 L HN 0.314 nan 8.230 nan 0.000 0.435 66 T N -0.960 113.618 114.554 0.040 0.000 2.708 66 T HA -0.065 4.285 4.350 -0.000 0.000 0.266 66 T C 1.317 176.068 174.700 0.086 0.000 1.037 66 T CA 1.301 63.432 62.100 0.052 0.000 1.146 66 T CB -0.380 68.495 68.868 0.010 0.000 0.865 66 T HN 0.582 nan 8.240 nan 0.000 0.435 67 G N 1.825 110.663 108.800 0.064 0.000 2.140 67 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.211 67 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.211 67 G C -0.402 174.539 174.900 0.068 0.000 1.013 67 G CA 0.052 45.187 45.100 0.058 0.000 0.705 67 G HN 0.637 nan 8.290 nan 0.000 0.508 68 D N -0.294 120.153 120.400 0.078 0.000 2.602 68 D HA 0.543 5.183 4.640 -0.000 0.000 0.245 68 D C 1.308 177.643 176.300 0.059 0.000 1.325 68 D CA 0.175 54.228 54.000 0.089 0.000 0.952 68 D CB 0.982 41.887 40.800 0.176 0.000 1.317 68 D HN 0.182 nan 8.370 nan 0.000 0.577 69 S N 1.242 116.967 115.700 0.041 0.000 2.489 69 S HA -0.111 4.358 4.470 -0.000 0.000 0.228 69 S C 1.867 176.481 174.600 0.022 0.000 0.995 69 S CA 1.016 59.230 58.200 0.023 0.000 0.934 69 S CB -0.330 62.879 63.200 0.016 0.000 0.771 69 S HN 0.589 nan 8.310 nan 0.000 0.522 70 T N 0.868 115.446 114.554 0.039 0.000 2.942 70 T HA 0.115 4.465 4.350 -0.000 0.000 0.265 70 T C 0.812 175.542 174.700 0.049 0.000 1.062 70 T CA -0.119 62.005 62.100 0.040 0.000 1.139 70 T CB -0.975 67.923 68.868 0.049 0.000 0.883 70 T HN 0.457 nan 8.240 nan 0.000 0.468 71 L N 1.319 122.586 121.223 0.074 0.000 2.685 71 L HA 0.047 4.386 4.340 -0.000 0.000 0.305 71 L C -0.025 176.847 176.870 0.003 0.000 1.258 71 L CA 0.651 55.532 54.840 0.068 0.000 0.876 71 L CB 0.225 42.284 42.059 -0.000 0.000 1.124 71 L HN 0.462 nan 8.230 nan 0.000 0.507 72 E N 4.036 124.238 120.200 0.003 0.000 2.343 72 E HA 0.453 4.803 4.350 -0.000 0.000 0.278 72 E C -1.433 175.134 176.600 -0.054 0.000 0.910 72 E CA -0.783 55.591 56.400 -0.043 0.000 0.757 72 E CB 1.714 31.404 29.700 -0.017 0.000 1.218 72 E HN 0.581 nan 8.360 nan 0.000 0.435 73 I N 3.478 123.962 120.570 -0.144 0.000 2.330 73 I HA 0.264 4.434 4.170 -0.000 0.000 0.289 73 I C -0.274 175.775 176.117 -0.113 0.000 1.001 73 I CA -0.268 60.934 61.300 -0.163 0.000 1.193 73 I CB 1.356 39.100 38.000 -0.427 0.000 1.345 73 I HN 0.347 nan 8.210 nan 0.000 0.461 74 Q N 7.489 127.299 119.800 0.017 0.000 2.433 74 Q HA 0.541 4.881 4.340 -0.000 0.000 0.279 74 Q C -2.440 173.625 176.000 0.108 0.000 1.105 74 Q CA -1.863 53.961 55.803 0.036 0.000 0.815 74 Q CB 2.427 31.190 28.738 0.041 0.000 1.403 74 Q HN 0.331 nan 8.270 nan 0.000 0.435 78 V N 1.415 121.335 119.914 0.011 0.000 2.680 78 V HA 0.603 4.723 4.120 -0.000 0.000 0.309 78 V C -1.931 174.167 176.094 0.005 0.000 1.052 78 V CA -1.352 60.952 62.300 0.006 0.000 0.908 78 V CB 1.479 33.306 31.823 0.006 0.000 1.001 78 V HN 0.773 nan 8.190 nan 0.000 0.431 79 P HA -0.018 nan 4.420 nan 0.000 0.239 79 P C 0.869 178.170 177.300 0.003 0.000 1.184 79 P CA 1.154 64.255 63.100 0.002 0.000 0.760 79 P CB -0.015 31.685 31.700 0.000 0.000 0.884 80 T N -4.846 109.711 114.554 0.003 0.000 3.105 80 T HA 0.221 4.571 4.350 -0.000 0.000 0.253 80 T C 0.549 175.252 174.700 0.005 0.000 1.047 80 T CA -0.042 62.060 62.100 0.004 0.000 0.944 80 T CB -0.115 68.754 68.868 0.003 0.000 1.016 80 T HN -0.050 nan 8.240 nan 0.000 0.544 81 T N 0.000 114.558 114.554 0.006 0.000 3.816 81 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 81 T CA 0.000 62.105 62.100 0.008 0.000 1.349 81 T CB 0.000 68.874 68.868 0.010 0.000 0.612 81 T HN 0.000 nan 8.240 nan 0.000 0.658