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 3deu_1_B DATA FIRST_RESID 2 DATA SEQUENCE LESPLGSDLA RLVRIWRALI DHRLKPLELT QTHWVTLHNI HQLPPDQSQI DATA SEQUENCE QLAKAIGIEQ PSLVRTLDQL EDKGLISRXX XXXXXXXXRI KLTEKAEPLI DATA SEQUENCE AEMEEVIHKT RGEILAGISS EEIELLIKLI AKLEHNIMEL 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 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.875 176.870 0.007 0.000 1.165 2 L CA 0.000 54.845 54.840 0.008 0.000 0.813 2 L CB 0.000 42.064 42.059 0.009 0.000 0.961 3 E N -0.234 119.970 120.200 0.007 0.000 2.474 3 E HA 0.122 4.471 4.350 -0.003 0.000 0.194 3 E C -0.128 176.477 176.600 0.008 0.000 1.041 3 E CA 0.253 56.657 56.400 0.007 0.000 0.874 3 E CB 0.278 29.981 29.700 0.006 0.000 0.914 3 E HN 0.495 nan 8.360 nan 0.000 0.498 4 S N 2.468 118.174 115.700 0.009 0.000 2.475 4 S HA 0.381 4.849 4.470 -0.003 0.000 0.281 4 S C -2.189 172.418 174.600 0.011 0.000 1.198 4 S CA -1.392 56.815 58.200 0.010 0.000 1.063 4 S CB 1.458 64.665 63.200 0.011 0.000 0.972 4 S HN -0.067 nan 8.310 nan 0.000 0.486 5 P HA 0.159 nan 4.420 nan 0.000 0.244 5 P C 0.418 177.727 177.300 0.015 0.000 1.769 5 P CA -0.432 62.676 63.100 0.012 0.000 1.102 5 P CB 0.327 32.034 31.700 0.012 0.000 1.937 6 L N 2.521 123.753 121.223 0.015 0.000 2.201 6 L HA 0.044 4.383 4.340 -0.003 0.000 0.212 6 L C 2.099 178.981 176.870 0.020 0.000 1.105 6 L CA 2.105 56.956 54.840 0.019 0.000 0.775 6 L CB -1.008 41.061 42.059 0.018 0.000 0.913 6 L HN 0.259 nan 8.230 nan 0.000 0.440 7 G N -1.285 107.524 108.800 0.016 0.000 2.404 7 G HA2 -0.191 3.767 3.960 -0.003 0.000 0.213 7 G HA3 -0.191 3.767 3.960 -0.003 0.000 0.213 7 G C 1.570 176.480 174.900 0.016 0.000 1.189 7 G CA 0.718 45.827 45.100 0.015 0.000 0.796 7 G HN 0.535 nan 8.290 nan 0.000 0.532 8 S N 1.065 116.774 115.700 0.016 0.000 2.419 8 S HA -0.110 4.358 4.470 -0.003 0.000 0.233 8 S C 1.689 176.303 174.600 0.024 0.000 1.016 8 S CA 1.695 59.906 58.200 0.018 0.000 0.974 8 S CB -0.217 62.992 63.200 0.015 0.000 0.786 8 S HN 0.273 nan 8.310 nan 0.000 0.492 9 D N 1.854 122.270 120.400 0.026 0.000 2.123 9 D HA 0.096 4.734 4.640 -0.003 0.000 0.200 9 D C 1.961 178.286 176.300 0.043 0.000 0.976 9 D CA 0.759 54.779 54.000 0.032 0.000 0.831 9 D CB -0.443 40.376 40.800 0.031 0.000 0.974 9 D HN 0.358 nan 8.370 nan 0.000 0.469 10 L N 0.703 121.950 121.223 0.039 0.000 2.083 10 L HA -0.142 4.196 4.340 -0.003 0.000 0.209 10 L C 2.456 179.353 176.870 0.046 0.000 1.083 10 L CA 1.101 55.968 54.840 0.046 0.000 0.752 10 L CB -0.319 41.759 42.059 0.033 0.000 0.899 10 L HN -0.020 nan 8.230 nan 0.000 0.433 11 A N 0.137 122.978 122.820 0.034 0.000 1.873 11 A HA -0.240 4.079 4.320 -0.003 0.000 0.215 11 A C 2.402 180.013 177.584 0.044 0.000 1.186 11 A CA 1.712 53.766 52.037 0.029 0.000 0.616 11 A CB -0.574 18.439 19.000 0.020 0.000 0.823 11 A HN 0.364 nan 8.150 nan 0.000 0.442 12 R N -0.619 119.908 120.500 0.046 0.000 2.083 12 R HA -0.180 4.158 4.340 -0.003 0.000 0.237 12 R C 2.049 178.398 176.300 0.082 0.000 1.137 12 R CA 1.917 58.050 56.100 0.054 0.000 0.951 12 R CB -0.535 29.791 30.300 0.044 0.000 0.851 12 R HN 0.411 nan 8.270 nan 0.000 0.434 13 L N 0.749 122.030 121.223 0.096 0.000 2.012 13 L HA -0.154 4.184 4.340 -0.003 0.000 0.210 13 L C 2.168 179.166 176.870 0.213 0.000 1.073 13 L CA 1.693 56.625 54.840 0.153 0.000 0.748 13 L CB -0.657 41.498 42.059 0.160 0.000 0.891 13 L HN 0.088 nan 8.230 nan 0.000 0.431 14 V N -0.015 119.982 119.914 0.138 0.000 2.332 14 V HA -0.293 3.825 4.120 -0.003 0.000 0.248 14 V C 2.801 178.969 176.094 0.123 0.000 1.055 14 V CA 2.136 64.491 62.300 0.093 0.000 1.038 14 V CB -0.661 31.166 31.823 0.007 0.000 0.651 14 V HN 0.473 nan 8.190 nan 0.000 0.450 15 R N -0.065 120.498 120.500 0.105 0.000 2.075 15 R HA -0.062 4.276 4.340 -0.003 0.000 0.232 15 R C 2.346 178.729 176.300 0.139 0.000 1.126 15 R CA 1.880 58.039 56.100 0.099 0.000 0.963 15 R CB -0.400 29.939 30.300 0.065 0.000 0.858 15 R HN 0.695 nan 8.270 nan 0.000 0.435 16 I N -2.088 118.570 120.570 0.147 0.000 2.546 16 I HA -0.138 4.030 4.170 -0.003 0.000 0.255 16 I C 2.043 178.292 176.117 0.221 0.000 1.163 16 I CA 0.996 62.382 61.300 0.144 0.000 1.457 16 I CB -0.450 37.604 38.000 0.090 0.000 1.092 16 I HN 0.203 nan 8.210 nan 0.000 0.434 17 W N 2.928 124.259 121.300 0.052 0.000 2.381 17 W HA -0.096 4.563 4.660 -0.001 0.000 0.301 17 W C 2.658 179.239 176.519 0.104 0.000 1.205 17 W CA 1.362 58.742 57.345 0.060 0.000 1.285 17 W CB -0.471 29.024 29.460 0.059 0.000 1.133 17 W HN 0.140 nan 8.180 nan 0.000 0.521 18 R N 0.219 120.965 120.500 0.411 0.000 2.092 18 R HA -0.106 4.232 4.340 -0.003 0.000 0.231 18 R C 2.468 178.991 176.300 0.372 0.000 1.119 18 R CA 1.670 58.009 56.100 0.399 0.000 0.970 18 R CB -0.528 29.925 30.300 0.256 0.000 0.864 18 R HN 0.080 nan 8.270 nan 0.000 0.440 19 A N 0.903 123.877 122.820 0.256 0.000 1.902 19 A HA -0.182 4.136 4.320 -0.003 0.000 0.217 19 A C 1.995 179.690 177.584 0.185 0.000 1.181 19 A CA 1.160 53.317 52.037 0.199 0.000 0.623 19 A CB -0.578 18.500 19.000 0.130 0.000 0.818 19 A HN 0.337 nan 8.150 nan 0.000 0.443 20 L N -0.007 121.309 121.223 0.155 0.000 2.012 20 L HA -0.151 4.187 4.340 -0.003 0.000 0.210 20 L C 2.271 179.208 176.870 0.112 0.000 1.073 20 L CA 1.943 56.841 54.840 0.097 0.000 0.748 20 L CB -0.397 41.679 42.059 0.028 0.000 0.891 20 L HN 0.446 nan 8.230 nan 0.000 0.431 21 I N -0.608 120.038 120.570 0.126 0.000 2.226 21 I HA -0.270 3.899 4.170 -0.003 0.000 0.245 21 I C 2.067 178.102 176.117 -0.136 0.000 1.100 21 I CA 1.182 62.434 61.300 -0.080 0.000 1.374 21 I CB -0.561 37.294 38.000 -0.242 0.000 1.057 21 I HN 0.291 nan 8.210 nan 0.000 0.413 22 D N 0.009 120.496 120.400 0.145 0.000 2.116 22 D HA -0.276 4.363 4.640 -0.003 0.000 0.193 22 D C 2.009 178.382 176.300 0.122 0.000 0.998 22 D CA 1.696 55.847 54.000 0.253 0.000 0.836 22 D CB -0.403 40.598 40.800 0.336 0.000 0.951 22 D HN 0.453 nan 8.370 nan 0.000 0.449 23 H N 0.588 119.682 119.070 0.039 0.000 2.387 23 H HA 0.043 4.597 4.556 -0.003 0.000 0.299 23 H C 1.903 177.214 175.328 -0.029 0.000 1.090 23 H CA 1.537 57.591 56.048 0.011 0.000 1.332 23 H CB 0.216 29.986 29.762 0.012 0.000 1.386 23 H HN -0.024 nan 8.280 nan 0.000 0.516 24 R N -0.340 120.161 120.500 0.001 0.000 2.200 24 R HA 0.071 4.410 4.340 -0.003 0.000 0.208 24 R C 1.597 177.806 176.300 -0.151 0.000 1.033 24 R CA 0.827 56.882 56.100 -0.076 0.000 1.000 24 R CB 0.250 30.530 30.300 -0.032 0.000 0.906 24 R HN 0.358 nan 8.270 nan 0.000 0.462 25 L N 0.356 121.466 121.223 -0.188 0.000 2.592 25 L HA 0.079 4.418 4.340 -0.003 0.000 0.227 25 L C 1.931 178.737 176.870 -0.106 0.000 1.127 25 L CA 0.203 54.925 54.840 -0.197 0.000 0.884 25 L CB -0.075 41.763 42.059 -0.368 0.000 1.065 25 L HN 0.056 nan 8.230 nan 0.000 0.457 26 K N 0.987 121.322 120.400 -0.108 0.000 2.044 26 K HA -0.174 4.144 4.320 -0.003 0.000 0.210 26 K C -0.339 176.226 176.600 -0.059 0.000 1.049 26 K CA 1.589 57.833 56.287 -0.072 0.000 0.927 26 K CB -0.941 31.487 32.500 -0.120 0.000 0.713 26 K HN 0.191 nan 8.250 nan 0.000 0.443 27 P HA -0.180 nan 4.420 nan 0.000 0.218 27 P C 0.675 177.955 177.300 -0.032 0.000 1.150 27 P CA 1.213 64.279 63.100 -0.056 0.000 0.841 27 P CB 0.027 31.688 31.700 -0.065 0.000 0.784 28 L N -0.664 120.541 121.223 -0.030 0.000 2.650 28 L HA -0.002 4.336 4.340 -0.003 0.000 0.235 28 L C 0.927 177.811 176.870 0.024 0.000 1.149 28 L CA 0.622 55.460 54.840 -0.004 0.000 0.887 28 L CB -2.057 40.000 42.059 -0.004 0.000 1.021 28 L HN 0.242 nan 8.230 nan 0.000 0.441 29 E N -1.330 118.881 120.200 0.018 0.000 2.328 29 E HA -0.279 4.069 4.350 -0.003 0.000 0.233 29 E C -0.463 176.180 176.600 0.072 0.000 1.219 29 E CA 0.296 56.716 56.400 0.034 0.000 0.717 29 E CB -1.952 27.764 29.700 0.026 0.000 1.210 29 E HN 0.424 nan 8.360 nan 0.000 0.381 30 L N 1.411 122.698 121.223 0.108 0.000 2.325 30 L HA 0.394 4.733 4.340 -0.003 0.000 0.279 30 L C 1.154 178.126 176.870 0.171 0.000 1.054 30 L CA -0.170 54.782 54.840 0.185 0.000 0.804 30 L CB 1.440 43.663 42.059 0.273 0.000 1.200 30 L HN 0.367 nan 8.230 nan 0.000 0.436 31 T N -1.370 113.215 114.554 0.052 0.000 2.868 31 T HA 0.058 4.406 4.350 -0.003 0.000 0.292 31 T C 0.763 175.476 174.700 0.021 0.000 1.028 31 T CA -0.422 61.653 62.100 -0.042 0.000 1.059 31 T CB 1.350 70.022 68.868 -0.328 0.000 0.991 31 T HN 0.695 nan 8.240 nan 0.000 0.531 32 Q N 0.635 120.398 119.800 -0.061 0.000 2.096 32 Q HA -0.184 4.154 4.340 -0.003 0.000 0.208 32 Q C 2.122 177.746 176.000 -0.626 0.000 0.993 32 Q CA 2.415 57.982 55.803 -0.393 0.000 0.862 32 Q CB -0.635 27.995 28.738 -0.178 0.000 0.915 32 Q HN 0.915 nan 8.270 nan 0.000 0.416 33 T N -0.714 113.665 114.554 -0.291 0.000 2.904 33 T HA -0.102 4.247 4.350 -0.003 0.000 0.267 33 T C 1.293 175.974 174.700 -0.032 0.000 1.059 33 T CA 1.131 63.122 62.100 -0.183 0.000 1.137 33 T CB -0.277 68.561 68.868 -0.050 0.000 0.879 33 T HN 0.478 nan 8.240 nan 0.000 0.467 34 H N 0.037 119.034 119.070 -0.122 0.000 2.326 34 H HA -0.077 4.478 4.556 -0.003 0.000 0.301 34 H C 2.516 177.876 175.328 0.054 0.000 1.081 34 H CA 1.457 57.496 56.048 -0.015 0.000 1.334 34 H CB -0.095 29.692 29.762 0.040 0.000 1.385 34 H HN 0.598 nan 8.280 nan 0.000 0.504 35 W N 1.011 122.407 121.300 0.161 0.000 2.418 35 W HA -0.069 4.590 4.660 -0.002 0.000 0.292 35 W C 1.413 177.999 176.519 0.111 0.000 1.213 35 W CA 0.529 57.936 57.345 0.103 0.000 1.283 35 W CB -1.028 28.470 29.460 0.063 0.000 1.119 35 W HN -0.099 nan 8.180 nan 0.000 0.542 36 V N 2.494 122.209 119.914 -0.333 0.000 2.343 36 V HA -0.312 3.806 4.120 -0.003 0.000 0.247 36 V C 2.563 178.658 176.094 0.002 0.000 1.051 36 V CA 2.868 64.977 62.300 -0.318 0.000 1.036 36 V CB -1.227 30.228 31.823 -0.612 0.000 0.654 36 V HN 0.247 nan 8.190 nan 0.000 0.451 37 T N 0.276 114.820 114.554 -0.018 0.000 2.737 37 T HA -0.096 4.253 4.350 -0.003 0.000 0.265 37 T C 1.900 176.644 174.700 0.073 0.000 1.038 37 T CA 1.457 63.566 62.100 0.016 0.000 1.144 37 T CB -0.294 68.567 68.868 -0.011 0.000 0.866 37 T HN 0.288 nan 8.240 nan 0.000 0.434 38 L N 0.311 121.606 121.223 0.120 0.000 2.042 38 L HA -0.163 4.176 4.340 -0.003 0.000 0.210 38 L C 2.641 179.643 176.870 0.220 0.000 1.076 38 L CA 1.649 56.577 54.840 0.147 0.000 0.749 38 L CB -0.646 41.508 42.059 0.159 0.000 0.893 38 L HN 0.334 nan 8.230 nan 0.000 0.432 39 H N 0.356 119.539 119.070 0.189 0.000 2.387 39 H HA -0.159 4.396 4.556 -0.002 0.000 0.299 39 H C 2.098 177.531 175.328 0.175 0.000 1.099 39 H CA 1.786 57.958 56.048 0.207 0.000 1.315 39 H CB -0.008 29.932 29.762 0.297 0.000 1.380 39 H HN 0.260 nan 8.280 nan 0.000 0.513 40 N N -0.287 118.419 118.700 0.011 0.000 2.270 40 N HA -0.080 4.658 4.740 -0.003 0.000 0.181 40 N C 2.018 177.502 175.510 -0.044 0.000 1.016 40 N CA 1.198 54.195 53.050 -0.089 0.000 0.870 40 N CB 0.145 38.606 38.487 -0.044 0.000 0.979 40 N HN 0.394 nan 8.380 nan 0.000 0.431 41 I N 0.473 121.053 120.570 0.017 0.000 2.142 41 I HA -0.289 3.880 4.170 -0.003 0.000 0.240 41 I C 2.430 178.565 176.117 0.031 0.000 1.078 41 I CA 1.213 62.524 61.300 0.019 0.000 1.343 41 I CB -0.403 37.620 38.000 0.039 0.000 1.046 41 I HN 0.167 nan 8.210 nan 0.000 0.405 42 H N 1.239 120.303 119.070 -0.010 0.000 2.353 42 H HA -0.207 4.348 4.556 -0.003 0.000 0.298 42 H C 2.090 177.395 175.328 -0.037 0.000 1.103 42 H CA 1.770 57.817 56.048 -0.001 0.000 1.293 42 H CB 0.023 29.817 29.762 0.053 0.000 1.372 42 H HN 0.340 nan 8.280 nan 0.000 0.501 43 Q N -0.253 119.489 119.800 -0.096 0.000 2.500 43 Q HA 0.026 4.364 4.340 -0.003 0.000 0.213 43 Q C 0.021 175.938 176.000 -0.139 0.000 0.974 43 Q CA 0.382 56.095 55.803 -0.151 0.000 0.918 43 Q CB 0.368 28.999 28.738 -0.180 0.000 0.980 43 Q HN 0.473 nan 8.270 nan 0.000 0.505 44 L N 1.359 122.509 121.223 -0.122 0.000 2.334 44 L HA 0.381 4.720 4.340 -0.003 0.000 0.272 44 L C -1.999 174.817 176.870 -0.090 0.000 1.020 44 L CA -2.430 52.358 54.840 -0.086 0.000 0.812 44 L CB 1.006 43.029 42.059 -0.061 0.000 1.264 44 L HN -0.090 nan 8.230 nan 0.000 0.439 45 P HA 0.057 nan 4.420 nan 0.000 0.272 45 P C -2.664 174.605 177.300 -0.051 0.000 1.239 45 P CA -0.609 62.456 63.100 -0.059 0.000 0.807 45 P CB -0.578 31.097 31.700 -0.041 0.000 0.951 46 P HA 0.183 nan 4.420 nan 0.000 0.289 46 P C -0.956 176.331 177.300 -0.022 0.000 1.300 46 P CA -0.300 62.782 63.100 -0.030 0.000 0.828 46 P CB 0.298 31.982 31.700 -0.026 0.000 1.235 47 D N -0.758 119.633 120.400 -0.016 0.000 3.688 47 D HA -0.192 4.447 4.640 -0.003 0.000 0.214 47 D C -0.322 175.968 176.300 -0.016 0.000 1.071 47 D CA 1.352 55.344 54.000 -0.013 0.000 1.124 47 D CB -0.636 40.157 40.800 -0.011 0.000 0.760 47 D HN 0.398 nan 8.370 nan 0.000 0.383 48 Q N 0.694 120.485 119.800 -0.015 0.000 2.284 48 Q HA 0.445 4.784 4.340 -0.003 0.000 0.269 48 Q C -0.653 175.338 176.000 -0.016 0.000 1.026 48 Q CA -0.692 55.100 55.803 -0.018 0.000 0.831 48 Q CB 1.618 30.343 28.738 -0.021 0.000 1.322 48 Q HN 0.338 nan 8.270 nan 0.000 0.419 49 S N 2.150 117.841 115.700 -0.015 0.000 2.614 49 S HA 0.147 4.615 4.470 -0.003 0.000 0.265 49 S C 0.751 175.342 174.600 -0.016 0.000 1.303 49 S CA -0.314 57.878 58.200 -0.014 0.000 1.000 49 S CB 0.992 64.184 63.200 -0.013 0.000 0.935 49 S HN 0.786 nan 8.310 nan 0.000 0.551 50 Q N -0.006 119.785 119.800 -0.015 0.000 2.152 50 Q HA -0.142 4.196 4.340 -0.003 0.000 0.206 50 Q C 1.688 177.677 176.000 -0.017 0.000 0.985 50 Q CA 1.453 57.246 55.803 -0.016 0.000 0.863 50 Q CB -0.578 28.151 28.738 -0.015 0.000 0.904 50 Q HN 0.730 nan 8.270 nan 0.000 0.422 51 I N 0.900 121.461 120.570 -0.016 0.000 2.252 51 I HA -0.247 3.921 4.170 -0.003 0.000 0.245 51 I C 2.320 178.427 176.117 -0.017 0.000 1.102 51 I CA 1.463 62.754 61.300 -0.016 0.000 1.385 51 I CB -0.355 37.637 38.000 -0.014 0.000 1.064 51 I HN 0.148 nan 8.210 nan 0.000 0.414 52 Q N -0.576 119.213 119.800 -0.018 0.000 2.084 52 Q HA -0.210 4.129 4.340 -0.003 0.000 0.202 52 Q C 2.246 178.233 176.000 -0.022 0.000 0.978 52 Q CA 1.416 57.208 55.803 -0.019 0.000 0.844 52 Q CB -0.320 28.406 28.738 -0.019 0.000 0.898 52 Q HN 0.361 nan 8.270 nan 0.000 0.426 53 L N 0.432 121.641 121.223 -0.022 0.000 2.056 53 L HA -0.073 4.265 4.340 -0.003 0.000 0.207 53 L C 2.117 178.971 176.870 -0.026 0.000 1.078 53 L CA 1.991 56.816 54.840 -0.025 0.000 0.749 53 L CB -0.776 41.270 42.059 -0.022 0.000 0.901 53 L HN 0.120 nan 8.230 nan 0.000 0.433 54 A N -0.808 121.997 122.820 -0.024 0.000 1.902 54 A HA -0.239 4.079 4.320 -0.003 0.000 0.217 54 A C 2.431 180.000 177.584 -0.025 0.000 1.181 54 A CA 1.881 53.903 52.037 -0.024 0.000 0.623 54 A CB -0.574 18.413 19.000 -0.022 0.000 0.818 54 A HN 0.452 nan 8.150 nan 0.000 0.443 55 K N -0.572 119.814 120.400 -0.023 0.000 2.057 55 K HA -0.116 4.202 4.320 -0.003 0.000 0.207 55 K C 2.261 178.846 176.600 -0.025 0.000 1.049 55 K CA 1.138 57.411 56.287 -0.023 0.000 0.931 55 K CB -0.273 32.215 32.500 -0.020 0.000 0.714 55 K HN 0.448 nan 8.250 nan 0.000 0.440 56 A N 1.047 123.851 122.820 -0.027 0.000 1.898 56 A HA -0.115 4.203 4.320 -0.003 0.000 0.216 56 A C 1.996 179.559 177.584 -0.035 0.000 1.181 56 A CA 1.210 53.228 52.037 -0.032 0.000 0.620 56 A CB -0.418 18.560 19.000 -0.037 0.000 0.819 56 A HN 0.235 nan 8.150 nan 0.000 0.442 57 I N -1.082 119.467 120.570 -0.035 0.000 2.546 57 I HA 0.024 4.193 4.170 -0.003 0.000 0.255 57 I C 1.661 177.755 176.117 -0.038 0.000 1.163 57 I CA 0.959 62.235 61.300 -0.039 0.000 1.457 57 I CB -0.261 37.714 38.000 -0.042 0.000 1.092 57 I HN 0.491 nan 8.210 nan 0.000 0.434 58 G N 2.221 111.002 108.800 -0.033 0.000 2.165 58 G HA2 -0.216 3.742 3.960 -0.003 0.000 0.226 58 G HA3 -0.216 3.742 3.960 -0.003 0.000 0.226 58 G C 0.115 174.997 174.900 -0.030 0.000 1.035 58 G CA 0.349 45.431 45.100 -0.030 0.000 0.744 58 G HN 0.508 nan 8.290 nan 0.000 0.501 59 I N -4.310 116.242 120.570 -0.030 0.000 3.294 59 I HA 0.896 5.064 4.170 -0.003 0.000 0.311 59 I C -0.138 175.965 176.117 -0.024 0.000 1.111 59 I CA -1.767 59.516 61.300 -0.028 0.000 0.976 59 I CB 1.438 39.419 38.000 -0.032 0.000 1.260 59 I HN -0.029 nan 8.210 nan 0.000 0.474 60 E N 1.405 121.592 120.200 -0.022 0.000 2.227 60 E HA 0.182 4.530 4.350 -0.003 0.000 0.282 60 E C 0.093 176.683 176.600 -0.017 0.000 1.015 60 E CA -0.454 55.935 56.400 -0.018 0.000 0.823 60 E CB 1.561 31.251 29.700 -0.016 0.000 1.081 60 E HN 0.533 nan 8.360 nan 0.000 0.396 61 Q N 2.612 122.403 119.800 -0.016 0.000 2.124 61 Q HA -0.241 4.098 4.340 -0.003 0.000 0.215 61 Q C -0.728 175.264 176.000 -0.013 0.000 1.015 61 Q CA 1.903 57.697 55.803 -0.015 0.000 0.890 61 Q CB -1.309 27.421 28.738 -0.014 0.000 0.966 61 Q HN 0.464 nan 8.270 nan 0.000 0.412 62 P HA -0.110 nan 4.420 nan 0.000 0.218 62 P C 1.224 178.518 177.300 -0.010 0.000 1.146 62 P CA 1.330 64.424 63.100 -0.010 0.000 0.813 62 P CB -0.012 31.683 31.700 -0.009 0.000 0.778 63 S N -0.981 114.712 115.700 -0.012 0.000 2.383 63 S HA -0.088 4.381 4.470 -0.003 0.000 0.227 63 S C 1.664 176.257 174.600 -0.012 0.000 1.026 63 S CA 0.676 58.868 58.200 -0.013 0.000 0.981 63 S CB -0.888 62.302 63.200 -0.018 0.000 0.818 63 S HN 0.052 nan 8.310 nan 0.000 0.472 64 L N 1.713 122.927 121.223 -0.015 0.000 2.072 64 L HA 0.058 4.396 4.340 -0.003 0.000 0.205 64 L C 2.115 178.977 176.870 -0.013 0.000 1.079 64 L CA 1.446 56.277 54.840 -0.016 0.000 0.752 64 L CB -0.849 41.198 42.059 -0.020 0.000 0.906 64 L HN 0.110 nan 8.230 nan 0.000 0.436 65 V N 0.194 120.101 119.914 -0.011 0.000 2.380 65 V HA -0.323 3.795 4.120 -0.003 0.000 0.251 65 V C 2.799 178.889 176.094 -0.007 0.000 1.063 65 V CA 2.185 64.479 62.300 -0.010 0.000 1.055 65 V CB -0.836 30.982 31.823 -0.008 0.000 0.657 65 V HN 0.530 nan 8.190 nan 0.000 0.455 66 R N 0.274 120.774 120.500 0.000 0.000 2.090 66 R HA -0.161 4.178 4.340 -0.003 0.000 0.228 66 R C 2.537 178.850 176.300 0.021 0.000 1.110 66 R CA 1.967 58.074 56.100 0.011 0.000 0.973 66 R CB -0.424 29.885 30.300 0.015 0.000 0.869 66 R HN 0.714 nan 8.270 nan 0.000 0.440 67 T N -0.755 113.811 114.554 0.020 0.000 2.737 67 T HA -0.085 4.264 4.350 -0.003 0.000 0.265 67 T C 2.093 176.757 174.700 -0.061 0.000 1.038 67 T CA 1.119 63.232 62.100 0.022 0.000 1.144 67 T CB -0.407 68.485 68.868 0.040 0.000 0.866 67 T HN 0.219 nan 8.240 nan 0.000 0.434 68 L N 0.978 122.173 121.223 -0.047 0.000 2.079 68 L HA -0.102 4.236 4.340 -0.003 0.000 0.210 68 L C 2.682 179.519 176.870 -0.055 0.000 1.081 68 L CA 1.673 56.478 54.840 -0.057 0.000 0.752 68 L CB -0.644 41.394 42.059 -0.035 0.000 0.896 68 L HN 0.258 nan 8.230 nan 0.000 0.433 69 D N -0.445 119.936 120.400 -0.032 0.000 2.117 69 D HA -0.163 4.476 4.640 -0.003 0.000 0.198 69 D C 2.349 178.634 176.300 -0.025 0.000 0.982 69 D CA 1.023 55.011 54.000 -0.021 0.000 0.828 69 D CB -0.108 40.688 40.800 -0.005 0.000 0.967 69 D HN 0.390 nan 8.370 nan 0.000 0.464 70 Q N 0.069 119.855 119.800 -0.023 0.000 2.084 70 Q HA -0.046 4.293 4.340 -0.003 0.000 0.202 70 Q C 2.438 178.377 176.000 -0.102 0.000 0.978 70 Q CA 0.664 56.458 55.803 -0.015 0.000 0.844 70 Q CB -0.125 28.669 28.738 0.094 0.000 0.898 70 Q HN 0.302 nan 8.270 nan 0.000 0.426 71 L N 0.674 121.763 121.223 -0.223 0.000 2.191 71 L HA -0.213 4.125 4.340 -0.003 0.000 0.212 71 L C 2.477 179.292 176.870 -0.091 0.000 1.103 71 L CA 1.322 56.033 54.840 -0.215 0.000 0.769 71 L CB -0.319 41.608 42.059 -0.221 0.000 0.908 71 L HN 0.348 nan 8.230 nan 0.000 0.438 72 E N 0.015 120.176 120.200 -0.064 0.000 2.170 72 E HA -0.187 4.162 4.350 -0.003 0.000 0.191 72 E C 1.489 178.078 176.600 -0.019 0.000 0.981 72 E CA 0.773 57.153 56.400 -0.033 0.000 0.830 72 E CB 0.161 29.845 29.700 -0.026 0.000 0.775 72 E HN 0.335 nan 8.360 nan 0.000 0.470 73 D N 0.947 121.338 120.400 -0.015 0.000 2.221 73 D HA -0.132 4.507 4.640 -0.003 0.000 0.204 73 D C 1.047 177.349 176.300 0.003 0.000 0.982 73 D CA 1.046 55.046 54.000 -0.000 0.000 0.857 73 D CB 0.057 40.863 40.800 0.010 0.000 0.934 73 D HN 0.202 nan 8.370 nan 0.000 0.475 74 K N -0.514 119.885 120.400 -0.002 0.000 2.399 74 K HA 0.225 4.543 4.320 -0.003 0.000 0.204 74 K C 0.802 177.404 176.600 0.002 0.000 1.023 74 K CA 0.153 56.444 56.287 0.008 0.000 1.127 74 K CB 1.080 33.592 32.500 0.019 0.000 0.856 74 K HN 0.034 nan 8.250 nan 0.000 0.514 75 G N 2.126 110.923 108.800 -0.004 0.000 2.321 75 G HA2 -0.271 3.687 3.960 -0.003 0.000 0.287 75 G HA3 -0.271 3.687 3.960 -0.003 0.000 0.287 75 G C 0.642 175.542 174.900 -0.000 0.000 1.018 75 G CA 0.253 45.352 45.100 -0.002 0.000 0.855 75 G HN 0.325 nan 8.290 nan 0.000 0.507 76 L N -1.986 119.233 121.223 -0.007 0.000 2.418 76 L HA 0.385 4.723 4.340 -0.003 0.000 0.218 76 L C 1.117 177.985 176.870 -0.003 0.000 1.125 76 L CA 0.590 55.429 54.840 -0.003 0.000 0.835 76 L CB 0.046 42.099 42.059 -0.010 0.000 0.953 76 L HN 0.334 nan 8.230 nan 0.000 0.454 77 I N -2.123 118.440 120.570 -0.012 0.000 2.913 77 I HA 0.265 4.433 4.170 -0.003 0.000 0.302 77 I C -0.718 175.392 176.117 -0.011 0.000 1.246 77 I CA 0.037 61.330 61.300 -0.012 0.000 1.010 77 I CB 2.542 40.527 38.000 -0.025 0.000 1.259 77 I HN -0.284 nan 8.210 nan 0.000 0.434 78 S N 3.755 119.451 115.700 -0.007 0.000 2.536 78 S HA 0.746 5.214 4.470 -0.003 0.000 0.287 78 S C -0.703 173.893 174.600 -0.008 0.000 1.101 78 S CA -0.699 57.497 58.200 -0.007 0.000 0.950 78 S CB 2.277 65.475 63.200 -0.003 0.000 1.056 78 S HN 0.463 nan 8.310 nan 0.000 0.481 91 I N 1.471 122.035 120.570 -0.010 0.000 2.377 91 I HA 0.445 4.613 4.170 -0.003 0.000 0.293 91 I C 0.022 176.136 176.117 -0.005 0.000 0.987 91 I CA -0.490 60.805 61.300 -0.009 0.000 1.185 91 I CB 1.597 39.591 38.000 -0.010 0.000 1.341 91 I HN 0.096 nan 8.210 nan 0.000 0.455 92 K N 6.532 126.931 120.400 -0.002 0.000 2.471 92 K HA 0.525 4.844 4.320 -0.003 0.000 0.252 92 K C -1.039 175.566 176.600 0.008 0.000 0.938 92 K CA -0.779 55.509 56.287 0.003 0.000 0.796 92 K CB 2.305 34.806 32.500 0.001 0.000 1.161 92 K HN 0.490 nan 8.250 nan 0.000 0.425 93 L N 2.624 123.858 121.223 0.018 0.000 2.485 93 L HA 0.053 4.391 4.340 -0.003 0.000 0.275 93 L C 1.216 178.099 176.870 0.021 0.000 1.207 93 L CA 0.269 55.126 54.840 0.027 0.000 0.855 93 L CB 0.330 42.420 42.059 0.052 0.000 1.114 93 L HN 0.734 nan 8.230 nan 0.000 0.485 94 T N -1.790 112.775 114.554 0.018 0.000 2.847 94 T HA 0.156 4.504 4.350 -0.003 0.000 0.279 94 T C 1.036 175.747 174.700 0.019 0.000 0.984 94 T CA -0.905 61.204 62.100 0.014 0.000 0.988 94 T CB 1.304 70.177 68.868 0.009 0.000 1.040 94 T HN 0.505 nan 8.240 nan 0.000 0.528 95 E N 0.823 121.032 120.200 0.015 0.000 2.086 95 E HA -0.189 4.160 4.350 -0.003 0.000 0.205 95 E C 2.018 178.627 176.600 0.014 0.000 1.027 95 E CA 1.583 57.991 56.400 0.014 0.000 0.830 95 E CB -0.323 29.384 29.700 0.011 0.000 0.751 95 E HN 0.677 nan 8.360 nan 0.000 0.456 96 K N 0.048 120.456 120.400 0.013 0.000 2.160 96 K HA -0.117 4.202 4.320 -0.003 0.000 0.206 96 K C 1.994 178.603 176.600 0.016 0.000 1.047 96 K CA 1.221 57.515 56.287 0.013 0.000 0.930 96 K CB -0.127 32.380 32.500 0.012 0.000 0.720 96 K HN 0.098 nan 8.250 nan 0.000 0.450 97 A N 1.036 123.867 122.820 0.019 0.000 2.021 97 A HA -0.112 4.206 4.320 -0.003 0.000 0.216 97 A C 1.951 179.550 177.584 0.024 0.000 1.163 97 A CA 0.769 52.821 52.037 0.025 0.000 0.676 97 A CB -0.188 18.830 19.000 0.030 0.000 0.818 97 A HN 0.300 nan 8.150 nan 0.000 0.453 98 E N 0.183 120.397 120.200 0.024 0.000 2.086 98 E HA -0.196 4.152 4.350 -0.003 0.000 0.200 98 E C -0.636 175.969 176.600 0.009 0.000 1.012 98 E CA 1.711 58.126 56.400 0.024 0.000 0.812 98 E CB -0.709 29.006 29.700 0.025 0.000 0.743 98 E HN 0.446 nan 8.360 nan 0.000 0.453 99 P HA -0.240 nan 4.420 nan 0.000 0.205 99 P C 1.645 178.939 177.300 -0.009 0.000 1.164 99 P CA 1.114 64.213 63.100 -0.002 0.000 0.938 99 P CB -0.350 31.352 31.700 0.002 0.000 0.777 100 L N -1.107 120.116 121.223 -0.001 0.000 2.173 100 L HA -0.280 4.059 4.340 -0.003 0.000 0.239 100 L C 2.479 179.344 176.870 -0.009 0.000 1.123 100 L CA 2.202 57.043 54.840 0.002 0.000 0.847 100 L CB -1.065 41.007 42.059 0.022 0.000 0.940 100 L HN -0.073 nan 8.230 nan 0.000 0.450 101 I N -0.719 119.845 120.570 -0.009 0.000 2.208 101 I HA -0.299 3.869 4.170 -0.003 0.000 0.245 101 I C 2.724 178.778 176.117 -0.104 0.000 1.097 101 I CA 1.736 63.007 61.300 -0.049 0.000 1.363 101 I CB -1.987 35.988 38.000 -0.042 0.000 1.051 101 I HN 0.459 nan 8.210 nan 0.000 0.413 102 A N 0.528 123.305 122.820 -0.070 0.000 1.877 102 A HA -0.203 4.115 4.320 -0.003 0.000 0.216 102 A C 2.281 179.824 177.584 -0.068 0.000 1.186 102 A CA 1.567 53.562 52.037 -0.070 0.000 0.620 102 A CB -0.630 18.348 19.000 -0.036 0.000 0.822 102 A HN 0.474 nan 8.150 nan 0.000 0.443 103 E N -1.054 119.114 120.200 -0.054 0.000 2.106 103 E HA -0.180 4.168 4.350 -0.003 0.000 0.192 103 E C 2.053 178.606 176.600 -0.078 0.000 0.984 103 E CA 1.262 57.628 56.400 -0.056 0.000 0.806 103 E CB -0.232 29.441 29.700 -0.044 0.000 0.750 103 E HN 0.744 nan 8.360 nan 0.000 0.458 104 M N 0.831 120.379 119.600 -0.087 0.000 2.099 104 M HA -0.169 4.309 4.480 -0.003 0.000 0.262 104 M C 1.812 178.029 176.300 -0.139 0.000 1.067 104 M CA 1.455 56.679 55.300 -0.126 0.000 1.124 104 M CB 0.201 32.753 32.600 -0.079 0.000 1.353 104 M HN -0.113 nan 8.290 nan 0.000 0.410 105 E N 0.461 120.590 120.200 -0.118 0.000 2.077 105 E HA -0.242 4.106 4.350 -0.003 0.000 0.193 105 E C 1.767 178.348 176.600 -0.032 0.000 0.989 105 E CA 1.629 57.977 56.400 -0.086 0.000 0.800 105 E CB -0.496 29.110 29.700 -0.156 0.000 0.746 105 E HN 0.616 nan 8.360 nan 0.000 0.452 106 E N 0.948 121.120 120.200 -0.047 0.000 2.058 106 E HA -0.150 4.199 4.350 -0.003 0.000 0.194 106 E C 2.068 178.673 176.600 0.008 0.000 0.997 106 E CA 1.496 57.888 56.400 -0.014 0.000 0.801 106 E CB -0.266 29.414 29.700 -0.033 0.000 0.746 106 E HN 0.037 nan 8.360 nan 0.000 0.450 107 V N 0.834 120.719 119.914 -0.048 0.000 2.392 107 V HA -0.256 3.862 4.120 -0.003 0.000 0.249 107 V C 2.469 178.522 176.094 -0.068 0.000 1.059 107 V CA 1.929 64.187 62.300 -0.069 0.000 1.051 107 V CB -0.498 31.245 31.823 -0.133 0.000 0.658 107 V HN 0.333 nan 8.190 nan 0.000 0.455 108 I N -0.956 119.558 120.570 -0.094 0.000 2.233 108 I HA -0.220 3.948 4.170 -0.003 0.000 0.243 108 I C 2.603 178.744 176.117 0.041 0.000 1.093 108 I CA 1.663 62.906 61.300 -0.095 0.000 1.380 108 I CB -0.639 37.207 38.000 -0.256 0.000 1.067 108 I HN 0.415 nan 8.210 nan 0.000 0.413 109 H N 1.792 120.856 119.070 -0.009 0.000 2.289 109 H HA -0.279 4.275 4.556 -0.003 0.000 0.296 109 H C 2.238 177.577 175.328 0.018 0.000 1.091 109 H CA 2.520 58.586 56.048 0.030 0.000 1.274 109 H CB 0.100 29.878 29.762 0.027 0.000 1.364 109 H HN 0.153 nan 8.280 nan 0.000 0.490 110 K N -0.099 120.356 120.400 0.091 0.000 2.057 110 K HA -0.089 4.229 4.320 -0.003 0.000 0.207 110 K C 2.287 178.857 176.600 -0.051 0.000 1.049 110 K CA 1.973 58.275 56.287 0.024 0.000 0.931 110 K CB -0.217 32.308 32.500 0.042 0.000 0.714 110 K HN 0.187 nan 8.250 nan 0.000 0.440 111 T N 0.633 115.162 114.554 -0.041 0.000 2.684 111 T HA -0.180 4.168 4.350 -0.003 0.000 0.267 111 T C 1.791 176.430 174.700 -0.102 0.000 1.036 111 T CA 1.598 63.655 62.100 -0.071 0.000 1.148 111 T CB -0.308 68.536 68.868 -0.041 0.000 0.863 111 T HN 0.335 nan 8.240 nan 0.000 0.436 112 R N 0.754 121.236 120.500 -0.031 0.000 2.091 112 R HA -0.119 4.219 4.340 -0.003 0.000 0.238 112 R C 2.714 178.945 176.300 -0.115 0.000 1.136 112 R CA 1.785 57.885 56.100 0.001 0.000 0.959 112 R CB -0.848 29.497 30.300 0.076 0.000 0.856 112 R HN 0.465 nan 8.270 nan 0.000 0.437 113 G N 0.523 109.223 108.800 -0.166 0.000 2.469 113 G HA2 -0.295 3.664 3.960 -0.003 0.000 0.219 113 G HA3 -0.295 3.664 3.960 -0.003 0.000 0.219 113 G C 1.109 175.937 174.900 -0.120 0.000 1.150 113 G CA 1.114 46.124 45.100 -0.150 0.000 0.763 113 G HN 0.482 nan 8.290 nan 0.000 0.561 114 E N -0.055 120.068 120.200 -0.128 0.000 2.072 114 E HA 0.007 4.355 4.350 -0.003 0.000 0.191 114 E C 2.439 178.938 176.600 -0.168 0.000 0.985 114 E CA 0.530 56.854 56.400 -0.127 0.000 0.801 114 E CB -0.125 29.505 29.700 -0.117 0.000 0.750 114 E HN 0.475 nan 8.360 nan 0.000 0.452 115 I N 0.812 121.231 120.570 -0.252 0.000 2.546 115 I HA -0.181 3.988 4.170 -0.003 0.000 0.255 115 I C 1.687 177.655 176.117 -0.249 0.000 1.163 115 I CA 0.785 61.872 61.300 -0.355 0.000 1.457 115 I CB 0.096 37.658 38.000 -0.729 0.000 1.092 115 I HN 0.104 nan 8.210 nan 0.000 0.434 116 L N 0.868 121.990 121.223 -0.169 0.000 2.611 116 L HA 0.252 4.591 4.340 -0.003 0.000 0.229 116 L C 1.158 177.987 176.870 -0.069 0.000 1.137 116 L CA -0.548 54.239 54.840 -0.090 0.000 0.901 116 L CB -0.362 41.670 42.059 -0.045 0.000 1.098 116 L HN 0.091 nan 8.230 nan 0.000 0.456 117 A N 0.509 123.278 122.820 -0.084 0.000 2.561 117 A HA 0.317 4.635 4.320 -0.003 0.000 0.251 117 A C 1.492 179.048 177.584 -0.048 0.000 1.062 117 A CA 0.749 52.749 52.037 -0.063 0.000 0.761 117 A CB -0.438 18.520 19.000 -0.070 0.000 0.986 117 A HN 0.625 nan 8.150 nan 0.000 0.510 118 G N 1.419 110.199 108.800 -0.033 0.000 2.225 118 G HA2 -0.182 3.777 3.960 -0.003 0.000 0.267 118 G HA3 -0.182 3.777 3.960 -0.003 0.000 0.267 118 G C -0.194 174.694 174.900 -0.020 0.000 1.024 118 G CA 0.641 45.726 45.100 -0.024 0.000 0.784 118 G HN 0.763 nan 8.290 nan 0.000 0.507 119 I N 0.741 121.300 120.570 -0.018 0.000 2.530 119 I HA 0.603 4.771 4.170 -0.003 0.000 0.297 119 I C 0.757 176.873 176.117 -0.001 0.000 1.011 119 I CA -1.692 59.603 61.300 -0.007 0.000 1.107 119 I CB 1.827 39.824 38.000 -0.004 0.000 1.285 119 I HN 0.355 nan 8.210 nan 0.000 0.436 120 S N 2.464 118.167 115.700 0.005 0.000 2.586 120 S HA 0.264 4.733 4.470 -0.003 0.000 0.274 120 S C 1.254 175.861 174.600 0.012 0.000 1.281 120 S CA 0.056 58.260 58.200 0.006 0.000 1.035 120 S CB 1.097 64.301 63.200 0.006 0.000 0.962 120 S HN 0.732 nan 8.310 nan 0.000 0.512 121 S N 1.329 117.036 115.700 0.013 0.000 2.392 121 S HA -0.260 4.209 4.470 -0.003 0.000 0.232 121 S C 1.667 176.278 174.600 0.019 0.000 1.041 121 S CA 1.432 59.642 58.200 0.018 0.000 1.026 121 S CB -0.821 62.389 63.200 0.017 0.000 0.845 121 S HN 0.931 nan 8.310 nan 0.000 0.465 122 E N 1.581 121.790 120.200 0.015 0.000 2.170 122 E HA -0.059 4.289 4.350 -0.003 0.000 0.191 122 E C 1.896 178.506 176.600 0.016 0.000 0.981 122 E CA 0.972 57.381 56.400 0.015 0.000 0.830 122 E CB -0.586 29.121 29.700 0.011 0.000 0.775 122 E HN 0.746 nan 8.360 nan 0.000 0.470 123 E N 0.914 121.124 120.200 0.016 0.000 2.038 123 E HA -0.149 4.199 4.350 -0.003 0.000 0.195 123 E C 2.264 178.880 176.600 0.027 0.000 1.000 123 E CA 1.606 58.018 56.400 0.020 0.000 0.803 123 E CB -0.141 29.570 29.700 0.017 0.000 0.750 123 E HN 0.299 nan 8.360 nan 0.000 0.448 124 I N 0.821 121.409 120.570 0.031 0.000 2.264 124 I HA -0.277 3.891 4.170 -0.003 0.000 0.248 124 I C 2.590 178.730 176.117 0.039 0.000 1.111 124 I CA 1.273 62.599 61.300 0.042 0.000 1.382 124 I CB -0.288 37.740 38.000 0.046 0.000 1.060 124 I HN 0.201 nan 8.210 nan 0.000 0.418 125 E N 1.286 121.504 120.200 0.030 0.000 2.106 125 E HA -0.245 4.103 4.350 -0.003 0.000 0.192 125 E C 2.302 178.916 176.600 0.023 0.000 0.984 125 E CA 0.967 57.383 56.400 0.026 0.000 0.806 125 E CB -0.017 29.695 29.700 0.021 0.000 0.750 125 E HN 0.481 nan 8.360 nan 0.000 0.458 126 L N 0.696 121.932 121.223 0.021 0.000 2.093 126 L HA -0.129 4.209 4.340 -0.003 0.000 0.208 126 L C 2.327 179.212 176.870 0.024 0.000 1.085 126 L CA 0.881 55.732 54.840 0.019 0.000 0.755 126 L CB -0.261 41.808 42.059 0.016 0.000 0.904 126 L HN 0.237 nan 8.230 nan 0.000 0.435 127 L N 0.245 121.487 121.223 0.031 0.000 1.989 127 L HA -0.225 4.114 4.340 -0.003 0.000 0.211 127 L C 2.334 179.224 176.870 0.034 0.000 1.071 127 L CA 2.025 56.888 54.840 0.038 0.000 0.749 127 L CB -0.624 41.467 42.059 0.053 0.000 0.890 127 L HN 0.291 nan 8.230 nan 0.000 0.431 128 I N -0.434 120.157 120.570 0.035 0.000 2.145 128 I HA -0.380 3.788 4.170 -0.003 0.000 0.244 128 I C 2.548 178.677 176.117 0.021 0.000 1.075 128 I CA 1.539 62.857 61.300 0.029 0.000 1.332 128 I CB -0.549 37.470 38.000 0.032 0.000 1.033 128 I HN 0.281 nan 8.210 nan 0.000 0.410 129 K N 0.170 120.581 120.400 0.017 0.000 2.097 129 K HA -0.179 4.140 4.320 -0.003 0.000 0.206 129 K C 2.080 178.686 176.600 0.010 0.000 1.049 129 K CA 1.309 57.602 56.287 0.010 0.000 0.933 129 K CB -0.424 32.079 32.500 0.006 0.000 0.717 129 K HN 0.212 nan 8.250 nan 0.000 0.442 130 L N 1.239 122.471 121.223 0.015 0.000 2.179 130 L HA -0.005 4.333 4.340 -0.003 0.000 0.208 130 L C 1.928 178.811 176.870 0.021 0.000 1.096 130 L CA 1.128 55.977 54.840 0.016 0.000 0.779 130 L CB -0.228 41.842 42.059 0.018 0.000 0.922 130 L HN 0.049 nan 8.230 nan 0.000 0.443 131 I N -0.055 120.528 120.570 0.023 0.000 2.127 131 I HA -0.331 3.838 4.170 -0.003 0.000 0.241 131 I C 2.649 178.782 176.117 0.026 0.000 1.075 131 I CA 1.309 62.623 61.300 0.022 0.000 1.334 131 I CB -0.813 37.198 38.000 0.018 0.000 1.040 131 I HN 0.362 nan 8.210 nan 0.000 0.405 132 A N 0.737 123.572 122.820 0.024 0.000 1.892 132 A HA -0.318 4.000 4.320 -0.003 0.000 0.218 132 A C 2.375 179.990 177.584 0.052 0.000 1.188 132 A CA 2.374 54.430 52.037 0.032 0.000 0.631 132 A CB -0.645 18.367 19.000 0.020 0.000 0.822 132 A HN 0.375 nan 8.150 nan 0.000 0.447 133 K N -0.698 119.722 120.400 0.033 0.000 2.057 133 K HA -0.001 4.317 4.320 -0.003 0.000 0.206 133 K C 1.902 178.547 176.600 0.075 0.000 1.050 133 K CA 1.223 57.532 56.287 0.035 0.000 0.935 133 K CB -0.281 32.222 32.500 0.005 0.000 0.715 133 K HN 0.467 nan 8.250 nan 0.000 0.439 134 L N 0.784 122.039 121.223 0.052 0.000 2.093 134 L HA -0.173 4.165 4.340 -0.003 0.000 0.208 134 L C 2.265 179.167 176.870 0.053 0.000 1.085 134 L CA 1.364 56.233 54.840 0.048 0.000 0.755 134 L CB -0.298 41.779 42.059 0.031 0.000 0.904 134 L HN 0.261 nan 8.230 nan 0.000 0.435 135 E N -0.976 119.256 120.200 0.052 0.000 2.058 135 E HA -0.286 4.063 4.350 -0.003 0.000 0.194 135 E C 2.125 178.755 176.600 0.050 0.000 0.997 135 E CA 1.249 57.674 56.400 0.041 0.000 0.801 135 E CB -0.227 29.494 29.700 0.036 0.000 0.746 135 E HN 0.491 nan 8.360 nan 0.000 0.450 136 H N 1.363 120.431 119.070 -0.003 0.000 2.290 136 H HA -0.120 4.435 4.556 -0.003 0.000 0.298 136 H C 1.657 176.984 175.328 -0.002 0.000 1.087 136 H CA 1.776 57.822 56.048 -0.003 0.000 1.291 136 H CB 0.112 29.873 29.762 -0.002 0.000 1.369 136 H HN 0.102 nan 8.280 nan 0.000 0.492 137 N N 0.633 119.428 118.700 0.159 0.000 2.272 137 N HA -0.111 4.627 4.740 -0.003 0.000 0.185 137 N C 2.267 177.767 175.510 -0.016 0.000 1.014 137 N CA 1.007 54.099 53.050 0.070 0.000 0.870 137 N CB -0.288 38.251 38.487 0.086 0.000 0.975 137 N HN 0.467 nan 8.380 nan 0.000 0.433 138 I N 0.569 121.129 120.570 -0.017 0.000 2.277 138 I HA -0.132 4.036 4.170 -0.003 0.000 0.243 138 I C 2.237 178.321 176.117 -0.055 0.000 1.094 138 I CA 0.756 62.041 61.300 -0.025 0.000 1.393 138 I CB -0.080 37.912 38.000 -0.013 0.000 1.078 138 I HN 0.023 nan 8.210 nan 0.000 0.417 139 M N -0.060 119.490 119.600 -0.084 0.000 2.067 139 M HA -0.198 4.280 4.480 -0.003 0.000 0.260 139 M C 2.140 178.358 176.300 -0.138 0.000 1.069 139 M CA 1.572 56.809 55.300 -0.106 0.000 1.117 139 M CB -0.547 31.982 32.600 -0.117 0.000 1.334 139 M HN 0.116 nan 8.290 nan 0.000 0.407 140 E N 0.848 120.913 120.200 -0.226 0.000 2.284 140 E HA -0.095 4.254 4.350 -0.003 0.000 0.200 140 E C 0.979 177.526 176.600 -0.089 0.000 1.008 140 E CA 0.816 57.106 56.400 -0.183 0.000 0.829 140 E CB -0.521 29.041 29.700 -0.229 0.000 0.744 140 E HN 0.490 nan 8.360 nan 0.000 0.491 141 L N 0.000 121.183 121.223 -0.066 0.000 2.949 141 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 141 L CA 0.000 54.817 54.840 -0.038 0.000 0.813 141 L CB 0.000 42.044 42.059 -0.024 0.000 0.961 141 L HN 0.000 nan 8.230 nan 0.000 0.502