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 2ffg_1_A DATA FIRST_RESID 2 DATA SEQUENCE SQLXGIITRL QSLQETAEAA NEPXQRYFEV NGEKICSVKY FEKNQTFELT DATA SEQUENCE VFQKGEKPNT YPFDNIDXVS IEIFELLQLE 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.626 174.600 0.044 0.000 1.055 2 S CA 0.000 58.212 58.200 0.019 0.000 1.107 2 S CB 0.000 63.191 63.200 -0.015 0.000 0.593 3 Q N -0.378 119.482 119.800 0.099 0.000 2.096 3 Q HA -0.075 4.265 4.340 -0.000 0.000 0.204 3 Q C 0.888 176.971 176.000 0.138 0.000 0.982 3 Q CA 1.348 57.248 55.803 0.163 0.000 0.850 3 Q CB -0.191 28.723 28.738 0.292 0.000 0.901 3 Q HN 0.637 nan 8.270 nan 0.000 0.422 7 I N 1.682 122.322 120.570 0.118 0.000 2.406 7 I HA 0.148 4.318 4.170 -0.000 0.000 0.249 7 I C 2.638 178.800 176.117 0.075 0.000 1.122 7 I CA 0.927 62.324 61.300 0.162 0.000 1.431 7 I CB -0.864 37.152 38.000 0.027 0.000 1.087 7 I HN 0.184 nan 8.210 nan 0.000 0.424 8 I N 0.487 121.056 120.570 -0.001 0.000 2.252 8 I HA -0.246 3.924 4.170 -0.000 0.000 0.245 8 I C 2.455 178.572 176.117 -0.000 0.000 1.102 8 I CA 1.244 62.520 61.300 -0.040 0.000 1.385 8 I CB -0.598 37.364 38.000 -0.063 0.000 1.064 8 I HN 0.162 nan 8.210 nan 0.000 0.414 9 T N 0.644 115.209 114.554 0.019 0.000 2.652 9 T HA -0.194 4.156 4.350 -0.000 0.000 0.267 9 T C 2.019 176.744 174.700 0.041 0.000 1.039 9 T CA 1.413 63.527 62.100 0.022 0.000 1.153 9 T CB -0.307 68.575 68.868 0.022 0.000 0.863 9 T HN 0.291 nan 8.240 nan 0.000 0.428 10 R N 0.533 121.079 120.500 0.075 0.000 2.105 10 R HA 0.019 4.359 4.340 -0.000 0.000 0.239 10 R C 2.403 178.772 176.300 0.116 0.000 1.135 10 R CA 1.049 57.202 56.100 0.089 0.000 0.967 10 R CB -0.492 29.882 30.300 0.124 0.000 0.861 10 R HN 0.382 nan 8.270 nan 0.000 0.442 11 L N 0.253 121.555 121.223 0.132 0.000 2.240 11 L HA -0.122 4.217 4.340 -0.000 0.000 0.211 11 L C 2.268 179.209 176.870 0.117 0.000 1.106 11 L CA 1.055 55.984 54.840 0.149 0.000 0.793 11 L CB -0.275 41.777 42.059 -0.012 0.000 0.927 11 L HN 0.254 nan 8.230 nan 0.000 0.446 12 Q N -0.188 119.640 119.800 0.047 0.000 2.083 12 Q HA -0.137 4.203 4.340 -0.000 0.000 0.198 12 Q C 2.444 178.435 176.000 -0.015 0.000 0.969 12 Q CA 1.802 57.613 55.803 0.013 0.000 0.838 12 Q CB -0.060 28.680 28.738 0.003 0.000 0.900 12 Q HN 0.556 nan 8.270 nan 0.000 0.436 13 S N 0.686 116.386 115.700 -0.000 0.000 2.453 13 S HA -0.052 4.418 4.470 -0.000 0.000 0.231 13 S C 1.858 176.445 174.600 -0.022 0.000 1.005 13 S CA 0.306 58.498 58.200 -0.012 0.000 0.949 13 S CB -0.194 63.004 63.200 -0.002 0.000 0.774 13 S HN 0.272 nan 8.310 nan 0.000 0.510 14 L N 2.257 123.478 121.223 -0.003 0.000 2.056 14 L HA -0.139 4.201 4.340 -0.000 0.000 0.207 14 L C 2.723 179.530 176.870 -0.105 0.000 1.078 14 L CA 2.462 57.301 54.840 -0.002 0.000 0.749 14 L CB -1.054 41.063 42.059 0.096 0.000 0.901 14 L HN 0.638 nan 8.230 nan 0.000 0.433 15 Q N -0.790 118.846 119.800 -0.275 0.000 2.083 15 Q HA -0.238 4.101 4.340 -0.000 0.000 0.198 15 Q C 1.919 177.747 176.000 -0.287 0.000 0.969 15 Q CA 1.371 56.753 55.803 -0.701 0.000 0.838 15 Q CB -0.562 27.439 28.738 -1.228 0.000 0.900 15 Q HN 0.550 nan 8.270 nan 0.000 0.436 16 E N 1.046 121.148 120.200 -0.162 0.000 2.097 16 E HA -0.201 4.149 4.350 -0.000 0.000 0.196 16 E C 1.443 178.019 176.600 -0.040 0.000 1.000 16 E CA 1.884 58.240 56.400 -0.073 0.000 0.804 16 E CB -0.005 29.667 29.700 -0.046 0.000 0.740 16 E HN 0.428 nan 8.360 nan 0.000 0.454 17 T N 0.174 114.705 114.554 -0.039 0.000 2.951 17 T HA 0.012 4.361 4.350 -0.000 0.000 0.268 17 T C 1.720 176.418 174.700 -0.003 0.000 1.073 17 T CA 0.919 63.008 62.100 -0.017 0.000 1.134 17 T CB -0.079 68.780 68.868 -0.016 0.000 0.884 17 T HN 0.334 nan 8.240 nan 0.000 0.479 18 A N 1.543 124.369 122.820 0.010 0.000 1.929 18 A HA -0.035 4.285 4.320 -0.000 0.000 0.216 18 A C 2.303 179.929 177.584 0.070 0.000 1.176 18 A CA 0.869 52.941 52.037 0.059 0.000 0.628 18 A CB -0.203 18.910 19.000 0.189 0.000 0.816 18 A HN 0.294 nan 8.150 nan 0.000 0.444 19 E N 0.160 120.405 120.200 0.075 0.000 2.072 19 E HA -0.108 4.241 4.350 -0.000 0.000 0.191 19 E C 2.338 178.958 176.600 0.034 0.000 0.985 19 E CA 1.191 57.633 56.400 0.070 0.000 0.801 19 E CB -0.493 29.246 29.700 0.065 0.000 0.750 19 E HN 0.564 nan 8.360 nan 0.000 0.452 20 A N 1.559 124.391 122.820 0.020 0.000 1.873 20 A HA -0.010 4.310 4.320 -0.000 0.000 0.215 20 A C 2.353 179.943 177.584 0.009 0.000 1.186 20 A CA 1.772 53.816 52.037 0.011 0.000 0.616 20 A CB -0.465 18.538 19.000 0.005 0.000 0.823 20 A HN 0.244 nan 8.150 nan 0.000 0.442 21 A N -1.237 121.587 122.820 0.007 0.000 2.209 21 A HA 0.054 4.374 4.320 -0.000 0.000 0.212 21 A C 0.956 178.541 177.584 0.002 0.000 1.158 21 A CA 0.741 52.779 52.037 0.002 0.000 0.742 21 A CB -0.557 18.441 19.000 -0.004 0.000 0.790 21 A HN 0.540 nan 8.150 nan 0.000 0.472 22 N N 0.222 118.927 118.700 0.008 0.000 2.727 22 N HA -0.174 4.566 4.740 -0.000 0.000 0.249 22 N C -0.310 175.197 175.510 -0.004 0.000 1.048 22 N CA 1.565 54.619 53.050 0.007 0.000 0.714 22 N CB -0.961 37.530 38.487 0.006 0.000 0.959 22 N HN 0.993 nan 8.380 nan 0.000 0.544 23 E N -2.279 117.912 120.200 -0.014 0.000 2.380 23 E HA 0.520 4.870 4.350 -0.000 0.000 0.281 23 E C -3.116 173.437 176.600 -0.079 0.000 0.999 23 E CA -1.509 54.868 56.400 -0.038 0.000 0.800 23 E CB 1.272 30.954 29.700 -0.029 0.000 1.228 23 E HN -0.223 nan 8.360 nan 0.000 0.436 27 R N -0.267 120.155 120.500 -0.130 0.000 2.734 27 R HA 0.632 4.972 4.340 -0.000 0.000 0.271 27 R C -1.706 174.448 176.300 -0.243 0.000 1.021 27 R CA -0.851 55.141 56.100 -0.179 0.000 0.893 27 R CB 1.125 31.343 30.300 -0.136 0.000 1.244 27 R HN 0.592 nan 8.270 nan 0.000 0.464 28 Y N 0.133 120.403 120.300 -0.050 0.000 2.496 28 Y HA 0.574 5.124 4.550 -0.000 0.000 0.331 28 Y C -0.595 175.180 175.900 -0.208 0.000 1.140 28 Y CA -0.712 57.415 58.100 0.046 0.000 1.166 28 Y CB 1.647 40.153 38.460 0.076 0.000 1.249 28 Y HN 0.394 nan 8.280 nan 0.000 0.479 29 F N 0.954 121.076 119.950 0.287 0.000 2.539 29 F HA 0.373 4.900 4.527 -0.000 0.000 0.328 29 F C -0.439 175.461 175.800 0.166 0.000 1.148 29 F CA -0.985 57.115 58.000 0.167 0.000 0.940 29 F CB 1.483 40.546 39.000 0.106 0.000 1.194 29 F HN 0.444 nan 8.300 nan 0.000 0.438 30 E N 1.584 121.912 120.200 0.213 0.000 2.299 30 E HA 0.834 5.184 4.350 -0.000 0.000 0.265 30 E C -1.710 174.953 176.600 0.104 0.000 0.911 30 E CA -1.163 55.322 56.400 0.143 0.000 0.789 30 E CB 2.848 32.585 29.700 0.062 0.000 1.246 30 E HN 0.249 nan 8.360 nan 0.000 0.427 31 V N 2.345 122.303 119.914 0.073 0.000 2.443 31 V HA 0.227 4.347 4.120 -0.000 0.000 0.293 31 V C -0.191 175.917 176.094 0.024 0.000 1.021 31 V CA -0.757 61.570 62.300 0.045 0.000 0.848 31 V CB 0.780 32.623 31.823 0.032 0.000 0.998 31 V HN 0.959 nan 8.190 nan 0.000 0.424 32 N N 4.132 122.841 118.700 0.015 0.000 2.756 32 N HA -0.178 4.562 4.740 -0.000 0.000 0.248 32 N C 1.043 176.551 175.510 -0.003 0.000 1.062 32 N CA 1.717 54.770 53.050 0.004 0.000 0.696 32 N CB -1.012 37.476 38.487 0.002 0.000 0.946 32 N HN 1.619 nan 8.380 nan 0.000 0.548 33 G N -0.985 107.811 108.800 -0.006 0.000 2.220 33 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.269 33 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.269 33 G C -0.148 174.731 174.900 -0.036 0.000 0.977 33 G CA 0.753 45.839 45.100 -0.023 0.000 0.634 33 G HN 0.799 nan 8.290 nan 0.000 0.539 34 E N 0.734 120.924 120.200 -0.017 0.000 2.175 34 E HA 0.485 4.835 4.350 -0.000 0.000 0.278 34 E C 0.075 176.678 176.600 0.006 0.000 0.969 34 E CA -0.858 55.528 56.400 -0.024 0.000 0.796 34 E CB 0.485 30.182 29.700 -0.005 0.000 1.104 34 E HN 0.268 nan 8.360 nan 0.000 0.395 35 K N 4.996 125.370 120.400 -0.043 0.000 2.402 35 K HA 0.078 4.398 4.320 -0.000 0.000 0.285 35 K C 0.701 177.446 176.600 0.242 0.000 1.054 35 K CA -0.233 56.081 56.287 0.045 0.000 1.001 35 K CB 0.616 32.989 32.500 -0.211 0.000 0.946 35 K HN 0.533 nan 8.250 nan 0.000 0.473 36 I N 1.851 122.620 120.570 0.332 0.000 2.628 36 I HA -0.034 4.136 4.170 -0.000 0.000 0.255 36 I C 1.154 177.529 176.117 0.431 0.000 1.119 36 I CA 0.663 62.158 61.300 0.324 0.000 1.448 36 I CB -0.717 37.398 38.000 0.192 0.000 1.133 36 I HN 0.720 nan 8.210 nan 0.000 0.438 37 C N -0.419 119.162 119.300 0.469 0.000 3.312 37 C HA 0.746 5.205 4.460 -0.000 0.000 0.332 37 C C -0.280 174.984 174.990 0.456 0.000 1.340 37 C CA -0.777 58.396 59.018 0.259 0.000 1.265 37 C CB 1.282 29.065 27.740 0.070 0.000 1.563 37 C HN 0.418 nan 8.230 nan 0.000 0.471 38 S N 0.203 116.024 115.700 0.202 0.000 2.548 38 S HA 0.830 5.300 4.470 -0.000 0.000 0.286 38 S C -1.232 173.439 174.600 0.118 0.000 1.098 38 S CA -0.550 57.737 58.200 0.145 0.000 0.930 38 S CB 1.512 64.646 63.200 -0.110 0.000 1.070 38 S HN 2.349 nan 8.310 nan 0.000 0.480 39 V N 1.636 121.653 119.914 0.171 0.000 2.656 39 V HA 0.742 4.862 4.120 -0.000 0.000 0.307 39 V C -1.019 175.177 176.094 0.172 0.000 1.051 39 V CA -0.638 61.795 62.300 0.221 0.000 0.893 39 V CB 1.681 33.696 31.823 0.319 0.000 0.999 39 V HN 1.086 nan 8.190 nan 0.000 0.426 40 K N 5.028 125.535 120.400 0.179 0.000 2.292 40 K HA 0.458 4.778 4.320 -0.000 0.000 0.257 40 K C -1.944 174.663 176.600 0.013 0.000 0.940 40 K CA -0.724 55.571 56.287 0.013 0.000 0.811 40 K CB 1.644 34.094 32.500 -0.084 0.000 1.120 40 K HN 0.755 nan 8.250 nan 0.000 0.428 41 Y N 4.615 124.741 120.300 -0.291 0.000 2.335 41 Y HA 0.382 4.932 4.550 -0.000 0.000 0.339 41 Y C -1.592 174.039 175.900 -0.449 0.000 0.987 41 Y CA -0.826 57.036 58.100 -0.396 0.000 1.140 41 Y CB 0.526 38.716 38.460 -0.450 0.000 1.173 41 Y HN 0.428 nan 8.280 nan 0.000 0.486 42 F N 5.314 124.778 119.950 -0.809 0.000 2.388 42 F HA 0.240 4.767 4.527 -0.000 0.000 0.358 42 F C 0.988 176.263 175.800 -0.875 0.000 1.122 42 F CA -0.822 56.816 58.000 -0.603 0.000 1.056 42 F CB 1.210 40.011 39.000 -0.332 0.000 1.155 42 F HN 0.601 nan 8.300 nan 0.000 0.461 43 E N 1.516 121.427 120.200 -0.481 0.000 2.365 43 E HA -0.021 4.329 4.350 -0.000 0.000 0.188 43 E C 0.094 176.620 176.600 -0.122 0.000 1.102 43 E CA 0.143 56.365 56.400 -0.296 0.000 0.927 43 E CB -0.204 29.472 29.700 -0.039 0.000 1.073 43 E HN 0.403 nan 8.360 nan 0.000 0.467 44 K N 1.122 121.464 120.400 -0.097 0.000 2.596 44 K HA 0.232 4.552 4.320 -0.000 0.000 0.211 44 K C -0.608 175.954 176.600 -0.062 0.000 1.046 44 K CA -0.017 56.244 56.287 -0.043 0.000 1.202 44 K CB 0.044 32.538 32.500 -0.010 0.000 0.925 44 K HN 0.308 nan 8.250 nan 0.000 0.486 45 N N -1.220 117.432 118.700 -0.080 0.000 3.044 45 N HA -0.061 4.679 4.740 -0.000 0.000 0.342 45 N C -1.557 173.913 175.510 -0.067 0.000 1.242 45 N CA -0.312 52.709 53.050 -0.048 0.000 0.822 45 N CB 0.126 38.585 38.487 -0.046 0.000 1.911 45 N HN -0.116 nan 8.380 nan 0.000 0.337 46 Q N 0.450 120.245 119.800 -0.008 0.000 2.215 46 Q HA 0.242 4.582 4.340 -0.000 0.000 0.337 46 Q C -0.899 175.189 176.000 0.147 0.000 0.887 46 Q CA -0.149 55.726 55.803 0.121 0.000 1.134 46 Q CB 0.972 29.845 28.738 0.225 0.000 1.303 46 Q HN 0.637 nan 8.270 nan 0.000 0.421 47 T N -2.474 112.021 114.554 -0.099 0.000 2.929 47 T HA 0.747 5.097 4.350 -0.000 0.000 0.284 47 T C -0.190 174.499 174.700 -0.018 0.000 1.014 47 T CA -0.401 61.743 62.100 0.072 0.000 1.051 47 T CB 1.038 69.948 68.868 0.070 0.000 1.028 47 T HN -0.013 nan 8.240 nan 0.000 0.485 48 F N 0.463 120.606 119.950 0.322 0.000 2.480 48 F HA 0.543 5.070 4.527 -0.000 0.000 0.329 48 F C 0.571 176.588 175.800 0.361 0.000 1.091 48 F CA -1.084 57.133 58.000 0.363 0.000 0.972 48 F CB 1.956 41.137 39.000 0.302 0.000 1.150 48 F HN 0.718 nan 8.300 nan 0.000 0.467 49 E N 3.293 123.806 120.200 0.522 0.000 2.155 49 E HA 0.425 4.775 4.350 -0.000 0.000 0.264 49 E C -1.781 175.035 176.600 0.361 0.000 0.886 49 E CA -0.901 55.749 56.400 0.416 0.000 0.752 49 E CB 1.443 31.394 29.700 0.418 0.000 1.133 49 E HN 0.608 nan 8.360 nan 0.000 0.414 50 L N 4.230 125.683 121.223 0.383 0.000 2.275 50 L HA 0.408 4.748 4.340 -0.000 0.000 0.288 50 L C -0.824 176.175 176.870 0.215 0.000 1.046 50 L CA 0.116 55.120 54.840 0.273 0.000 0.805 50 L CB 1.711 43.931 42.059 0.268 0.000 1.193 50 L HN 0.414 nan 8.230 nan 0.000 0.426 51 T N 4.770 119.353 114.554 0.048 0.000 2.770 51 T HA 0.512 4.862 4.350 -0.000 0.000 0.283 51 T C -0.630 173.868 174.700 -0.336 0.000 0.988 51 T CA -0.372 61.655 62.100 -0.122 0.000 0.957 51 T CB 1.186 69.940 68.868 -0.191 0.000 0.930 51 T HN 0.326 nan 8.240 nan 0.000 0.443 52 V N 5.025 124.822 119.914 -0.196 0.000 2.347 52 V HA 0.452 4.572 4.120 -0.000 0.000 0.280 52 V C -0.383 175.586 176.094 -0.209 0.000 1.021 52 V CA -0.940 61.258 62.300 -0.171 0.000 0.847 52 V CB 0.154 32.030 31.823 0.088 0.000 0.990 52 V HN 0.713 nan 8.190 nan 0.000 0.444 53 F N 2.922 122.956 119.950 0.140 0.000 2.382 53 F HA 0.564 5.090 4.527 -0.000 0.000 0.331 53 F C 0.489 176.340 175.800 0.086 0.000 1.121 53 F CA -0.274 57.794 58.000 0.112 0.000 1.183 53 F CB 0.706 39.773 39.000 0.111 0.000 1.207 53 F HN 0.460 nan 8.300 nan 0.000 0.555 54 Q N 2.462 122.428 119.800 0.276 0.000 2.263 54 Q HA 0.245 4.585 4.340 -0.000 0.000 0.262 54 Q C -1.268 174.813 176.000 0.135 0.000 0.984 54 Q CA -0.907 54.994 55.803 0.165 0.000 0.813 54 Q CB 1.454 30.264 28.738 0.121 0.000 1.299 54 Q HN 0.588 nan 8.270 nan 0.000 0.428 55 K N 1.388 121.847 120.400 0.097 0.000 2.511 55 K HA 0.064 4.384 4.320 -0.000 0.000 0.280 55 K C 0.863 177.496 176.600 0.056 0.000 1.008 55 K CA 1.349 57.674 56.287 0.064 0.000 1.050 55 K CB 0.165 32.691 32.500 0.042 0.000 0.889 55 K HN 0.975 nan 8.250 nan 0.000 0.484 56 G N 1.827 110.655 108.800 0.046 0.000 2.186 56 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.266 56 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.266 56 G C -0.049 174.880 174.900 0.048 0.000 0.982 56 G CA 0.706 45.829 45.100 0.040 0.000 0.670 56 G HN 0.561 nan 8.290 nan 0.000 0.533 57 E N -0.486 119.754 120.200 0.067 0.000 2.277 57 E HA 0.613 4.963 4.350 -0.000 0.000 0.266 57 E C 0.109 176.763 176.600 0.090 0.000 0.901 57 E CA -0.961 55.481 56.400 0.070 0.000 0.782 57 E CB 0.937 30.680 29.700 0.071 0.000 1.228 57 E HN 0.252 nan 8.360 nan 0.000 0.424 58 K N 3.551 123.996 120.400 0.074 0.000 2.412 58 K HA 0.196 4.516 4.320 -0.000 0.000 0.281 58 K C -2.022 174.633 176.600 0.091 0.000 1.027 58 K CA -1.305 55.030 56.287 0.080 0.000 0.989 58 K CB 0.350 32.880 32.500 0.050 0.000 0.935 58 K HN 0.315 nan 8.250 nan 0.000 0.475 59 P HA 0.110 nan 4.420 nan 0.000 0.274 59 P C -1.195 176.108 177.300 0.005 0.000 1.231 59 P CA -0.405 62.748 63.100 0.089 0.000 0.790 59 P CB 0.663 32.436 31.700 0.122 0.000 0.951 60 N N 0.195 118.883 118.700 -0.020 0.000 2.443 60 N HA 0.410 5.150 4.740 -0.000 0.000 0.295 60 N C -0.260 175.109 175.510 -0.236 0.000 1.076 60 N CA -0.195 52.773 53.050 -0.138 0.000 0.919 60 N CB 0.914 39.345 38.487 -0.093 0.000 1.176 60 N HN 0.418 nan 8.380 nan 0.000 0.487 61 T N -1.115 113.188 114.554 -0.418 0.000 2.885 61 T HA 0.660 5.010 4.350 -0.000 0.000 0.285 61 T C -1.138 173.194 174.700 -0.613 0.000 1.019 61 T CA -0.584 61.332 62.100 -0.306 0.000 1.010 61 T CB 0.608 69.398 68.868 -0.130 0.000 1.022 61 T HN 0.289 nan 8.240 nan 0.000 0.466 62 Y N 1.883 122.224 120.300 0.069 0.000 2.386 62 Y HA 0.519 5.069 4.550 -0.000 0.000 0.334 62 Y C -2.528 173.391 175.900 0.032 0.000 1.002 62 Y CA -2.496 55.615 58.100 0.018 0.000 1.068 62 Y CB 2.348 40.862 38.460 0.090 0.000 1.203 62 Y HN 0.544 nan 8.280 nan 0.000 0.443 63 P HA 0.407 nan 4.420 nan 0.000 0.282 63 P C -1.193 175.979 177.300 -0.214 0.000 1.249 63 P CA -0.217 62.883 63.100 0.001 0.000 0.806 63 P CB 1.304 32.963 31.700 -0.068 0.000 0.984 64 F N 0.754 120.805 119.950 0.169 0.000 2.581 64 F HA 0.205 4.731 4.527 -0.000 0.000 0.311 64 F C 0.915 176.862 175.800 0.245 0.000 1.113 64 F CA -0.420 57.683 58.000 0.171 0.000 0.935 64 F CB 2.193 41.283 39.000 0.151 0.000 1.232 64 F HN 0.287 nan 8.300 nan 0.000 0.445 65 D N -0.259 120.348 120.400 0.345 0.000 2.398 65 D HA 0.038 4.678 4.640 -0.000 0.000 0.210 65 D C -0.395 176.104 176.300 0.332 0.000 1.094 65 D CA 0.237 54.421 54.000 0.305 0.000 0.839 65 D CB 0.515 41.413 40.800 0.164 0.000 0.963 65 D HN 0.332 nan 8.370 nan 0.000 0.506 66 N N 1.431 120.321 118.700 0.316 0.000 2.399 66 N HA 0.069 4.809 4.740 -0.000 0.000 0.284 66 N C 0.744 176.278 175.510 0.040 0.000 1.025 66 N CA -0.523 52.644 53.050 0.195 0.000 0.885 66 N CB 1.897 40.463 38.487 0.132 0.000 1.339 66 N HN -0.155 nan 8.380 nan 0.000 0.487 67 I N 1.618 122.162 120.570 -0.044 0.000 2.248 67 I HA -0.178 3.992 4.170 -0.000 0.000 0.248 67 I C 0.130 176.063 176.117 -0.306 0.000 1.107 67 I CA 1.455 62.524 61.300 -0.386 0.000 1.373 67 I CB -0.212 37.665 38.000 -0.205 0.000 1.055 67 I HN 0.551 nan 8.210 nan 0.000 0.418 71 S N 0.707 116.121 115.700 -0.476 0.000 2.368 71 S HA -0.078 4.392 4.470 -0.000 0.000 0.225 71 S C 1.588 176.041 174.600 -0.246 0.000 1.030 71 S CA 2.228 60.217 58.200 -0.352 0.000 0.999 71 S CB -0.231 62.808 63.200 -0.268 0.000 0.844 71 S HN 0.648 nan 8.310 nan 0.000 0.459 72 I N 1.118 121.558 120.570 -0.216 0.000 2.179 72 I HA -0.186 3.983 4.170 -0.000 0.000 0.242 72 I C 2.678 178.752 176.117 -0.072 0.000 1.088 72 I CA 1.332 62.566 61.300 -0.110 0.000 1.357 72 I CB -0.306 37.634 38.000 -0.100 0.000 1.051 72 I HN 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0.991 76 E CA 1.194 57.526 56.400 -0.114 0.000 0.810 76 E CB -0.385 29.320 29.700 0.008 0.000 0.742 76 E HN 0.340 nan 8.360 nan 0.000 0.466 77 L N 0.574 121.708 121.223 -0.148 0.000 2.056 77 L HA -0.121 4.219 4.340 -0.000 0.000 0.207 77 L C 2.087 178.883 176.870 -0.123 0.000 1.078 77 L CA 1.435 56.205 54.840 -0.117 0.000 0.749 77 L CB -0.254 41.743 42.059 -0.104 0.000 0.901 77 L HN 0.121 nan 8.230 nan 0.000 0.433 78 L N -1.506 119.612 121.223 -0.175 0.000 2.240 78 L HA -0.127 4.212 4.340 -0.000 0.000 0.211 78 L C 2.487 179.226 176.870 -0.219 0.000 1.106 78 L CA 0.315 55.063 54.840 -0.153 0.000 0.793 78 L CB -0.517 41.459 42.059 -0.139 0.000 0.927 78 L HN 0.277 nan 8.230 nan 0.000 0.446 79 Q N 0.484 120.070 119.800 -0.357 0.000 2.079 79 Q HA -0.140 4.200 4.340 -0.000 0.000 0.200 79 Q C 2.260 178.154 176.000 -0.177 0.000 0.974 79 Q CA 1.338 56.934 55.803 -0.343 0.000 0.840 79 Q CB -0.487 27.977 28.738 -0.457 0.000 0.898 79 Q HN 0.530 nan 8.270 nan 0.000 0.430 80 L N -0.470 120.672 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