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 3e1b_1_H DATA FIRST_RESID 1 DATA SEQUENCE MDKKSARIRR ATRARRKLQE LGATRLVVHR TPRHIYAQVI APNGSEVLVA DATA SEQUENCE ASTVEKAIAE QLKYTGNKDA AAAVGKAVAE RALEKGIKDV SFDRSGFQYH DATA SEQUENCE GRVQALADAA REAGLQF 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.305 176.300 0.008 0.000 1.140 1 M CA 0.000 55.024 55.300 -0.460 0.000 0.988 1 M CB 0.000 32.404 32.600 -0.327 0.000 1.302 2 D N 0.570 120.997 120.400 0.045 0.000 2.423 2 D HA 0.058 4.698 4.640 0.000 0.000 0.212 2 D C 1.488 177.830 176.300 0.069 0.000 1.060 2 D CA 0.377 54.422 54.000 0.074 0.000 0.872 2 D CB 0.368 41.206 40.800 0.062 0.000 1.012 2 D HN -0.047 nan 8.370 nan 0.000 0.503 3 K N 1.151 121.591 120.400 0.068 0.000 2.318 3 K HA -0.204 4.117 4.320 0.000 0.000 0.204 3 K C 1.504 178.139 176.600 0.058 0.000 1.044 3 K CA 1.332 57.655 56.287 0.060 0.000 0.932 3 K CB 0.068 32.609 32.500 0.069 0.000 0.734 3 K HN 0.129 nan 8.250 nan 0.000 0.473 4 K N -2.337 118.105 120.400 0.069 0.000 2.567 4 K HA 0.124 4.444 4.320 0.000 0.000 0.218 4 K C -0.894 175.736 176.600 0.050 0.000 1.440 4 K CA 0.136 56.455 56.287 0.054 0.000 0.995 4 K CB 0.908 33.439 32.500 0.052 0.000 1.186 4 K HN -0.006 nan 8.250 nan 0.000 0.593 5 S N 0.003 115.741 115.700 0.063 0.000 2.325 5 S HA 0.379 4.849 4.470 0.000 0.000 0.228 5 S C -0.086 174.550 174.600 0.061 0.000 0.942 5 S CA -0.054 58.179 58.200 0.054 0.000 1.070 5 S CB 1.068 64.300 63.200 0.052 0.000 1.232 5 S HN 0.288 nan 8.310 nan 0.000 0.405 6 A N 3.857 126.707 122.820 0.049 0.000 2.245 6 A HA -0.036 4.285 4.320 0.000 0.000 0.217 6 A C 1.756 179.372 177.584 0.053 0.000 1.171 6 A CA 1.648 53.714 52.037 0.049 0.000 0.688 6 A CB -0.301 18.720 19.000 0.035 0.000 0.781 6 A HN 0.793 nan 8.150 nan 0.000 0.479 7 R N -1.077 119.454 120.500 0.052 0.000 2.538 7 R HA 0.277 4.617 4.340 0.000 0.000 0.372 7 R C -0.047 176.283 176.300 0.050 0.000 0.950 7 R CA -0.402 55.727 56.100 0.049 0.000 1.168 7 R CB -0.199 30.123 30.300 0.037 0.000 1.542 7 R HN 0.346 nan 8.270 nan 0.000 0.536 8 I N 2.978 123.582 120.570 0.056 0.000 2.845 8 I HA -0.125 4.045 4.170 0.000 0.000 0.290 8 I C 0.354 176.496 176.117 0.041 0.000 1.202 8 I CA 0.671 61.997 61.300 0.043 0.000 1.406 8 I CB 0.251 38.275 38.000 0.040 0.000 1.383 8 I HN 0.451 nan 8.210 nan 0.000 0.549 9 R N 3.886 124.402 120.500 0.027 0.000 4.010 9 R HA -0.283 4.057 4.340 0.000 0.000 0.373 9 R C 1.464 177.789 176.300 0.041 0.000 1.197 9 R CA 2.005 58.121 56.100 0.027 0.000 1.293 9 R CB -1.153 29.156 30.300 0.015 0.000 1.793 9 R HN 0.720 nan 8.270 nan 0.000 0.575 10 R N -1.209 119.321 120.500 0.050 0.000 2.148 10 R HA 0.038 4.378 4.340 0.000 0.000 0.227 10 R C 2.023 178.352 176.300 0.049 0.000 1.103 10 R CA 1.286 57.420 56.100 0.057 0.000 0.983 10 R CB -0.183 30.157 30.300 0.066 0.000 0.874 10 R HN 0.346 nan 8.270 nan 0.000 0.451 11 A N 0.947 123.792 122.820 0.041 0.000 2.015 11 A HA -0.125 4.195 4.320 0.000 0.000 0.219 11 A C 2.129 179.733 177.584 0.033 0.000 1.163 11 A CA 1.745 53.803 52.037 0.035 0.000 0.646 11 A CB -0.400 18.617 19.000 0.029 0.000 0.806 11 A HN 0.467 nan 8.150 nan 0.000 0.448 12 T N -0.548 114.027 114.554 0.034 0.000 3.000 12 T HA -0.065 4.285 4.350 0.000 0.000 0.233 12 T C 1.890 176.616 174.700 0.044 0.000 1.036 12 T CA 0.808 62.929 62.100 0.035 0.000 1.333 12 T CB -0.562 68.324 68.868 0.031 0.000 1.048 12 T HN 0.555 nan 8.240 nan 0.000 0.425 13 R N 2.004 122.535 120.500 0.053 0.000 2.235 13 R HA 0.409 4.749 4.340 0.000 0.000 0.213 13 R C 2.174 178.523 176.300 0.081 0.000 1.059 13 R CA 0.840 56.981 56.100 0.069 0.000 0.997 13 R CB -0.536 29.811 30.300 0.080 0.000 0.884 13 R HN 0.450 nan 8.270 nan 0.000 0.462 14 A N 1.220 124.084 122.820 0.073 0.000 2.278 14 A HA 0.182 4.502 4.320 0.000 0.000 0.212 14 A C 1.234 178.854 177.584 0.060 0.000 1.213 14 A CA -0.055 52.026 52.037 0.074 0.000 0.840 14 A CB -0.014 19.029 19.000 0.071 0.000 0.866 14 A HN 0.367 nan 8.150 nan 0.000 0.489 15 R N -1.422 119.110 120.500 0.053 0.000 2.471 15 R HA 0.037 4.378 4.340 0.000 0.000 0.326 15 R C 0.764 177.087 176.300 0.037 0.000 0.875 15 R CA 0.197 56.322 56.100 0.042 0.000 1.102 15 R CB 0.049 30.371 30.300 0.037 0.000 1.749 15 R HN 0.535 nan 8.270 nan 0.000 0.487 16 R N 1.983 122.507 120.500 0.039 0.000 2.475 16 R HA -0.046 4.294 4.340 0.000 0.000 0.215 16 R C -0.049 176.268 176.300 0.029 0.000 1.369 16 R CA 0.588 56.708 56.100 0.033 0.000 1.306 16 R CB -0.589 29.732 30.300 0.035 0.000 0.823 16 R HN -0.119 nan 8.270 nan 0.000 0.491 17 K N 1.250 121.666 120.400 0.028 0.000 2.366 17 K HA -0.097 4.223 4.320 0.000 0.000 0.272 17 K C 0.219 176.830 176.600 0.018 0.000 1.151 17 K CA 0.149 56.449 56.287 0.022 0.000 1.173 17 K CB 0.323 32.836 32.500 0.022 0.000 0.853 17 K HN 0.392 nan 8.250 nan 0.000 0.473 18 L N 2.846 124.078 121.223 0.016 0.000 2.515 18 L HA 0.053 4.393 4.340 0.000 0.000 0.202 18 L C 1.928 178.804 176.870 0.010 0.000 1.056 18 L CA 0.477 55.324 54.840 0.013 0.000 0.847 18 L CB 0.171 42.238 42.059 0.012 0.000 1.131 18 L HN 0.668 nan 8.230 nan 0.000 0.484 19 Q N -1.209 118.597 119.800 0.010 0.000 1.977 19 Q HA -0.047 4.293 4.340 0.000 0.000 0.214 19 Q C 1.299 177.304 176.000 0.008 0.000 0.740 19 Q CA 0.002 55.810 55.803 0.008 0.000 0.893 19 Q CB 0.797 29.539 28.738 0.007 0.000 1.203 19 Q HN 0.273 nan 8.270 nan 0.000 0.436 20 E N 1.680 121.885 120.200 0.009 0.000 2.333 20 E HA -0.161 4.190 4.350 0.000 0.000 0.198 20 E C 1.218 177.824 176.600 0.009 0.000 1.007 20 E CA 1.430 57.835 56.400 0.009 0.000 0.845 20 E CB -0.484 29.221 29.700 0.010 0.000 0.766 20 E HN 0.468 nan 8.360 nan 0.000 0.507 21 L N -3.835 117.394 121.223 0.010 0.000 4.988 21 L HA -0.167 4.174 4.340 0.000 0.000 0.439 21 L C 0.142 177.017 176.870 0.009 0.000 1.080 21 L CA 1.633 56.478 54.840 0.009 0.000 1.018 21 L CB -2.249 39.814 42.059 0.007 0.000 1.945 21 L HN 0.474 nan 8.230 nan 0.000 0.782 22 G N -2.044 106.762 108.800 0.009 0.000 2.442 22 G HA2 0.844 4.804 3.960 0.000 0.000 0.296 22 G HA3 0.844 4.804 3.960 0.000 0.000 0.296 22 G C -1.281 173.625 174.900 0.010 0.000 1.564 22 G CA -0.126 44.979 45.100 0.009 0.000 0.828 22 G HN 1.540 nan 8.290 nan 0.000 0.571 23 A N 0.296 123.123 122.820 0.012 0.000 2.515 23 A HA 0.847 5.167 4.320 0.000 0.000 0.298 23 A C 0.381 177.971 177.584 0.010 0.000 1.059 23 A CA 0.041 52.087 52.037 0.015 0.000 0.698 23 A CB 1.446 20.466 19.000 0.033 0.000 1.289 23 A HN 1.976 nan 8.150 nan 0.000 0.404 24 T N -0.510 114.047 114.554 0.005 0.000 4.508 24 T HA 0.162 4.512 4.350 0.000 0.000 0.232 24 T C 0.565 175.267 174.700 0.003 0.000 1.027 24 T CA -0.102 61.996 62.100 -0.004 0.000 0.999 24 T CB -0.614 68.247 68.868 -0.012 0.000 1.402 24 T HN 0.514 nan 8.240 nan 0.000 1.003 25 R N 1.266 121.768 120.500 0.003 0.000 2.404 25 R HA 0.369 4.709 4.340 0.000 0.000 0.236 25 R C 1.370 177.648 176.300 -0.038 0.000 1.044 25 R CA -0.482 55.625 56.100 0.011 0.000 1.133 25 R CB -1.621 28.691 30.300 0.021 0.000 1.142 25 R HN 0.776 nan 8.270 nan 0.000 0.512 26 L N -2.492 118.695 121.223 -0.061 0.000 5.075 26 L HA -0.483 3.857 4.340 0.000 0.000 0.446 26 L C 0.998 177.771 176.870 -0.162 0.000 1.069 26 L CA 0.798 55.576 54.840 -0.104 0.000 0.993 26 L CB -1.662 40.327 42.059 -0.115 0.000 1.846 26 L HN 0.207 nan 8.230 nan 0.000 0.798 27 V N -3.269 116.551 119.914 -0.156 0.000 0.465 27 V HA -0.420 3.700 4.120 0.000 0.000 0.092 27 V C 1.247 177.217 176.094 -0.208 0.000 2.474 27 V CA 1.835 64.003 62.300 -0.221 0.000 3.680 27 V CB -1.113 30.463 31.823 -0.412 0.000 0.959 27 V HN 0.732 nan 8.190 nan 0.000 1.006 28 V N 2.015 121.784 119.914 -0.242 0.000 5.844 28 V HA -0.283 3.837 4.120 0.000 0.000 0.140 28 V C 0.230 176.294 176.094 -0.049 0.000 0.731 28 V CA 1.953 64.168 62.300 -0.142 0.000 0.497 28 V CB -0.972 30.775 31.823 -0.127 0.000 0.326 28 V HN 0.990 nan 8.190 nan 0.000 0.368 29 H N 5.617 124.654 119.070 -0.055 0.000 2.685 29 H HA 0.676 5.233 4.556 0.000 0.000 0.307 29 H C 0.381 175.712 175.328 0.005 0.000 1.017 29 H CA -0.591 55.452 56.048 -0.009 0.000 1.237 29 H CB 0.537 30.332 29.762 0.055 0.000 1.409 29 H HN 0.896 nan 8.280 nan 0.000 0.488 30 R N 2.154 122.581 120.500 -0.121 0.000 2.652 30 R HA 0.468 4.808 4.340 0.000 0.000 0.271 30 R C -0.394 175.914 176.300 0.013 0.000 1.129 30 R CA -0.260 55.816 56.100 -0.039 0.000 1.200 30 R CB 0.339 30.604 30.300 -0.059 0.000 1.146 30 R HN 0.548 nan 8.270 nan 0.000 0.581 31 T N -3.035 111.541 114.554 0.037 0.000 2.838 31 T HA 0.498 4.848 4.350 0.000 0.000 0.292 31 T C -2.046 172.680 174.700 0.043 0.000 1.113 31 T CA -1.892 60.237 62.100 0.049 0.000 1.008 31 T CB 1.816 70.738 68.868 0.090 0.000 1.259 31 T HN 0.584 nan 8.240 nan 0.000 0.520 32 P HA 0.132 nan 4.420 nan 0.000 0.242 32 P C 0.553 177.883 177.300 0.050 0.000 1.197 32 P CA 0.345 63.468 63.100 0.039 0.000 0.765 32 P CB -0.069 31.649 31.700 0.030 0.000 0.936 33 R N -2.549 117.993 120.500 0.069 0.000 2.526 33 R HA 0.241 4.581 4.340 0.000 0.000 0.346 33 R C 0.346 176.734 176.300 0.147 0.000 0.926 33 R CA -0.388 55.762 56.100 0.083 0.000 1.147 33 R CB 0.100 30.432 30.300 0.054 0.000 1.629 33 R HN 0.159 nan 8.270 nan 0.000 0.516 34 H N -0.114 118.973 119.070 0.029 0.000 2.980 34 H HA 0.448 5.004 4.556 0.000 0.000 0.367 34 H C -0.254 175.118 175.328 0.074 0.000 1.206 34 H CA -0.706 55.367 56.048 0.041 0.000 1.126 34 H CB 2.420 32.189 29.762 0.012 0.000 1.838 34 H HN 0.024 nan 8.280 nan 0.000 0.552 35 I N 1.915 122.287 120.570 -0.329 0.000 4.770 35 I HA -0.057 4.114 4.170 0.000 0.000 0.327 35 I C 0.874 176.871 176.117 -0.201 0.000 1.271 35 I CA -0.063 61.136 61.300 -0.169 0.000 1.320 35 I CB 0.579 38.570 38.000 -0.015 0.000 1.319 35 I HN 0.748 nan 8.210 nan 0.000 0.462 36 Y N 2.032 121.956 120.300 -0.627 0.000 4.766 36 Y HA -0.426 4.124 4.550 0.000 0.000 0.263 36 Y C 0.793 176.614 175.900 -0.132 0.000 0.989 36 Y CA 0.118 57.994 58.100 -0.374 0.000 1.987 36 Y CB -0.692 37.546 38.460 -0.371 0.000 1.328 36 Y HN 0.317 nan 8.280 nan 0.000 0.489 37 A N 1.463 124.212 122.820 -0.120 0.000 2.327 37 A HA 0.674 4.994 4.320 0.000 0.000 0.283 37 A C -0.270 177.252 177.584 -0.104 0.000 1.127 37 A CA 0.113 52.050 52.037 -0.167 0.000 0.810 37 A CB 0.959 19.884 19.000 -0.124 0.000 1.066 37 A HN 0.531 nan 8.150 nan 0.000 0.492 38 Q N 0.355 120.086 119.800 -0.115 0.000 2.482 38 Q HA 0.360 4.700 4.340 0.000 0.000 0.286 38 Q C -1.275 174.687 176.000 -0.063 0.000 1.007 38 Q CA -0.922 54.840 55.803 -0.069 0.000 0.801 38 Q CB 2.303 31.003 28.738 -0.065 0.000 1.455 38 Q HN 0.444 nan 8.270 nan 0.000 0.398 39 V N 2.488 122.378 119.914 -0.040 0.000 2.180 39 V HA 0.057 4.177 4.120 0.000 0.000 0.238 39 V C 0.331 176.406 176.094 -0.033 0.000 1.337 39 V CA 0.436 62.716 62.300 -0.034 0.000 1.338 39 V CB -1.011 30.797 31.823 -0.024 0.000 1.431 39 V HN 0.580 nan 8.190 nan 0.000 0.498 40 I N 3.361 123.905 120.570 -0.043 0.000 2.696 40 I HA 0.397 4.567 4.170 0.000 0.000 0.284 40 I C 1.180 177.282 176.117 -0.025 0.000 1.129 40 I CA -0.126 61.151 61.300 -0.038 0.000 1.410 40 I CB 0.986 38.952 38.000 -0.056 0.000 1.399 40 I HN 0.562 nan 8.210 nan 0.000 0.579 41 A N 8.909 131.718 122.820 -0.018 0.000 2.520 41 A HA 0.298 4.618 4.320 0.000 0.000 0.235 41 A C -2.271 175.306 177.584 -0.011 0.000 1.065 41 A CA -0.806 51.224 52.037 -0.013 0.000 0.764 41 A CB -0.643 18.352 19.000 -0.008 0.000 1.002 41 A HN 0.575 nan 8.150 nan 0.000 0.502 42 P HA 0.108 nan 4.420 nan 0.000 0.276 42 P C -0.677 176.623 177.300 -0.001 0.000 1.261 42 P CA -0.685 62.413 63.100 -0.004 0.000 0.800 42 P CB 0.331 32.029 31.700 -0.002 0.000 1.066 43 N N -0.612 118.089 118.700 0.002 0.000 2.357 43 N HA 0.245 4.985 4.740 0.000 0.000 0.257 43 N C 1.419 176.931 175.510 0.004 0.000 1.250 43 N CA 1.828 54.880 53.050 0.004 0.000 0.862 43 N CB -0.232 38.260 38.487 0.008 0.000 1.066 43 N HN 0.783 nan 8.380 nan 0.000 0.468 44 G N 0.452 109.254 108.800 0.004 0.000 2.475 44 G HA2 -0.295 3.665 3.960 0.000 0.000 0.209 44 G HA3 -0.295 3.665 3.960 0.000 0.000 0.209 44 G C 0.702 175.603 174.900 0.002 0.000 1.127 44 G CA 0.393 45.494 45.100 0.003 0.000 0.681 44 G HN 0.593 nan 8.290 nan 0.000 0.517 45 S N 1.120 116.820 115.700 0.001 0.000 2.960 45 S HA 0.213 4.683 4.470 0.000 0.000 0.256 45 S C 1.578 176.177 174.600 -0.001 0.000 1.017 45 S CA 1.126 59.325 58.200 -0.000 0.000 1.144 45 S CB -0.175 63.024 63.200 -0.001 0.000 1.109 45 S HN 0.725 nan 8.310 nan 0.000 0.638 46 E N 1.586 121.785 120.200 -0.002 0.000 2.413 46 E HA -0.167 4.183 4.350 0.000 0.000 0.206 46 E C 1.398 177.998 176.600 -0.001 0.000 1.047 46 E CA 1.800 58.198 56.400 -0.003 0.000 0.859 46 E CB -0.999 28.699 29.700 -0.002 0.000 0.771 46 E HN 0.619 nan 8.360 nan 0.000 0.527 47 V N -0.962 118.953 119.914 0.002 0.000 3.383 47 V HA 0.044 4.164 4.120 0.000 0.000 0.272 47 V C 1.340 177.438 176.094 0.005 0.000 1.181 47 V CA 0.683 62.986 62.300 0.005 0.000 1.171 47 V CB -0.908 30.918 31.823 0.005 0.000 0.800 47 V HN 0.148 nan 8.190 nan 0.000 0.515 48 L N 2.388 123.612 121.223 0.001 0.000 2.401 48 L HA 0.569 4.909 4.340 0.000 0.000 0.263 48 L C -0.079 176.789 176.870 -0.003 0.000 1.004 48 L CA -0.602 54.239 54.840 0.001 0.000 0.881 48 L CB 1.562 43.620 42.059 -0.001 0.000 1.219 48 L HN 0.188 nan 8.230 nan 0.000 0.441 49 V N 0.159 120.074 119.914 0.002 0.000 3.613 49 V HA 0.824 4.944 4.120 0.000 0.000 0.283 49 V C 0.709 176.808 176.094 0.009 0.000 1.052 49 V CA 0.459 62.759 62.300 0.001 0.000 0.937 49 V CB 1.588 33.419 31.823 0.012 0.000 1.241 49 V HN 0.690 nan 8.190 nan 0.000 0.429 50 A N -1.724 121.105 122.820 0.014 0.000 2.644 50 A HA 0.849 5.169 4.320 0.000 0.000 0.193 50 A C 1.197 178.795 177.584 0.024 0.000 1.464 50 A CA 1.007 53.053 52.037 0.016 0.000 1.095 50 A CB 0.390 19.394 19.000 0.007 0.000 1.405 50 A HN 1.963 nan 8.150 nan 0.000 0.558 51 A N -2.331 120.512 122.820 0.038 0.000 2.442 51 A HA 0.479 4.799 4.320 0.000 0.000 0.158 51 A C 1.368 179.005 177.584 0.087 0.000 1.759 51 A CA 1.517 53.584 52.037 0.049 0.000 1.304 51 A CB -0.548 18.475 19.000 0.038 0.000 1.570 51 A HN 0.800 nan 8.150 nan 0.000 0.440 52 S N -0.111 115.665 115.700 0.128 0.000 4.155 52 S HA -0.401 4.069 4.470 0.000 0.000 0.538 52 S C 2.002 176.781 174.600 0.297 0.000 1.284 52 S CA 4.019 62.370 58.200 0.251 0.000 3.676 52 S CB -1.662 61.693 63.200 0.257 0.000 1.966 52 S HN 1.712 nan 8.310 nan 0.000 0.455 53 T N 0.512 115.183 114.554 0.195 0.000 2.929 53 T HA 0.091 4.441 4.350 0.000 0.000 0.271 53 T C 1.618 176.397 174.700 0.131 0.000 1.085 53 T CA 1.970 64.161 62.100 0.151 0.000 1.125 53 T CB -0.236 68.623 68.868 -0.016 0.000 0.874 53 T HN 1.444 nan 8.240 nan 0.000 0.494 54 V N 1.556 121.531 119.914 0.100 0.000 1.115 54 V HA -0.416 3.704 4.120 0.000 0.000 0.037 54 V C 1.637 177.729 176.094 -0.004 0.000 2.140 54 V CA 2.940 65.275 62.300 0.058 0.000 3.046 54 V CB -1.889 29.989 31.823 0.093 0.000 1.438 54 V HN 0.928 nan 8.190 nan 0.000 0.999 55 E N -0.218 119.968 120.200 -0.024 0.000 2.526 55 E HA -0.215 4.135 4.350 0.000 0.000 0.206 55 E C 1.551 178.117 176.600 -0.056 0.000 1.139 55 E CA 1.511 57.875 56.400 -0.060 0.000 0.913 55 E CB -0.186 29.472 29.700 -0.070 0.000 0.868 55 E HN 0.783 nan 8.360 nan 0.000 0.564 56 K N -0.745 119.630 120.400 -0.042 0.000 2.585 56 K HA 0.243 4.563 4.320 0.000 0.000 0.210 56 K C 1.883 178.464 176.600 -0.030 0.000 1.504 56 K CA 0.602 56.867 56.287 -0.038 0.000 1.029 56 K CB 0.039 32.523 32.500 -0.027 0.000 1.332 56 K HN 0.083 nan 8.250 nan 0.000 0.569 57 A N 1.581 124.389 122.820 -0.020 0.000 1.958 57 A HA -0.166 4.154 4.320 0.000 0.000 0.221 57 A C 1.900 179.474 177.584 -0.018 0.000 1.178 57 A CA 2.197 54.227 52.037 -0.011 0.000 0.642 57 A CB -0.627 18.375 19.000 0.003 0.000 0.816 57 A HN 0.590 nan 8.150 nan 0.000 0.453 58 I N -7.677 112.872 120.570 -0.036 0.000 4.864 58 I HA 0.655 4.825 4.170 0.000 0.000 0.337 58 I C 0.225 176.301 176.117 -0.068 0.000 1.283 58 I CA 0.326 61.601 61.300 -0.041 0.000 1.350 58 I CB 0.686 38.666 38.000 -0.034 0.000 1.412 58 I HN 0.343 nan 8.210 nan 0.000 0.487 59 A N 2.094 124.856 122.820 -0.096 0.000 2.590 59 A HA 0.385 4.705 4.320 0.000 0.000 0.294 59 A C -1.031 176.492 177.584 -0.101 0.000 1.046 59 A CA -0.544 51.428 52.037 -0.108 0.000 0.684 59 A CB 0.573 19.465 19.000 -0.181 0.000 1.279 59 A HN 0.370 nan 8.150 nan 0.000 0.415 60 E N 1.301 121.456 120.200 -0.074 0.000 2.498 60 E HA 0.238 4.588 4.350 0.000 0.000 0.252 60 E C -0.335 176.222 176.600 -0.072 0.000 1.025 60 E CA 0.611 56.975 56.400 -0.060 0.000 0.938 60 E CB 0.052 29.728 29.700 -0.040 0.000 0.947 60 E HN 0.609 nan 8.360 nan 0.000 0.478 61 Q N 1.330 121.090 119.800 -0.068 0.000 2.439 61 Q HA -0.231 4.109 4.340 0.000 0.000 0.247 61 Q C -0.121 175.824 176.000 -0.092 0.000 0.899 61 Q CA 1.019 56.782 55.803 -0.067 0.000 1.201 61 Q CB -1.766 26.943 28.738 -0.048 0.000 1.608 61 Q HN 0.786 nan 8.270 nan 0.000 0.563 62 L N -0.678 120.459 121.223 -0.143 0.000 3.592 62 L HA -0.276 4.064 4.340 0.000 0.000 0.633 62 L C 1.091 177.786 176.870 -0.292 0.000 1.071 62 L CA 1.965 56.644 54.840 -0.269 0.000 1.090 62 L CB -0.508 41.424 42.059 -0.212 0.000 1.328 62 L HN 0.519 nan 8.230 nan 0.000 0.786 63 K N 2.616 122.840 120.400 -0.293 0.000 2.589 63 K HA -0.106 4.214 4.320 0.000 0.000 0.195 63 K C 0.405 177.044 176.600 0.066 0.000 1.040 63 K CA 0.873 57.101 56.287 -0.099 0.000 0.950 63 K CB -0.343 32.121 32.500 -0.060 0.000 0.781 63 K HN 0.674 nan 8.250 nan 0.000 0.486 64 Y N 2.585 122.892 120.300 0.012 0.000 2.550 64 Y HA -0.044 4.507 4.550 0.000 0.000 0.343 64 Y C 1.162 177.070 175.900 0.012 0.000 1.245 64 Y CA -0.857 57.251 58.100 0.013 0.000 1.462 64 Y CB 0.352 38.822 38.460 0.018 0.000 1.340 64 Y HN 0.046 nan 8.280 nan 0.000 0.604 65 T N -0.073 114.582 114.554 0.169 0.000 2.874 65 T HA 0.551 4.901 4.350 0.000 0.000 0.281 65 T C 0.701 175.448 174.700 0.079 0.000 0.994 65 T CA -0.260 61.895 62.100 0.092 0.000 1.015 65 T CB 1.195 70.097 68.868 0.056 0.000 1.028 65 T HN 1.150 nan 8.240 nan 0.000 0.523 66 G N 1.192 110.024 108.800 0.055 0.000 2.641 66 G HA2 -0.216 3.744 3.960 0.000 0.000 0.254 66 G HA3 -0.216 3.744 3.960 0.000 0.000 0.254 66 G C -0.263 174.669 174.900 0.054 0.000 1.315 66 G CA 0.097 45.223 45.100 0.043 0.000 0.907 66 G HN 1.197 nan 8.290 nan 0.000 0.572 67 N N 0.204 118.932 118.700 0.046 0.000 2.727 67 N HA 0.454 5.194 4.740 0.000 0.000 0.252 67 N C -0.465 175.073 175.510 0.046 0.000 1.283 67 N CA -0.276 52.807 53.050 0.054 0.000 0.782 67 N CB 0.416 38.932 38.487 0.049 0.000 1.199 67 N HN 0.727 nan 8.380 nan 0.000 0.520 68 K N -0.302 120.124 120.400 0.044 0.000 2.372 68 K HA 0.269 4.589 4.320 0.000 0.000 0.251 68 K C 0.722 177.341 176.600 0.032 0.000 1.055 68 K CA -0.776 55.529 56.287 0.031 0.000 0.879 68 K CB 1.520 34.029 32.500 0.014 0.000 1.384 68 K HN 0.316 nan 8.250 nan 0.000 0.465 69 D N 0.783 121.198 120.400 0.025 0.000 2.218 69 D HA -0.299 4.341 4.640 0.000 0.000 0.194 69 D C 1.274 177.577 176.300 0.005 0.000 1.007 69 D CA 1.924 55.936 54.000 0.020 0.000 0.879 69 D CB -0.157 40.654 40.800 0.017 0.000 0.918 69 D HN 0.536 nan 8.370 nan 0.000 0.449 70 A N 1.262 124.069 122.820 -0.023 0.000 2.093 70 A HA -0.035 4.285 4.320 0.000 0.000 0.222 70 A C 2.433 179.988 177.584 -0.049 0.000 1.162 70 A CA 2.381 54.370 52.037 -0.080 0.000 0.655 70 A CB -0.690 18.233 19.000 -0.128 0.000 0.805 70 A HN 0.522 nan 8.150 nan 0.000 0.461 71 A N -1.530 121.327 122.820 0.061 0.000 2.218 71 A HA 0.543 4.863 4.320 0.000 0.000 0.209 71 A C 2.062 179.736 177.584 0.151 0.000 1.168 71 A CA 1.161 53.306 52.037 0.180 0.000 0.804 71 A CB -0.349 18.752 19.000 0.168 0.000 0.834 71 A HN 0.911 nan 8.150 nan 0.000 0.482 72 A N -0.812 122.062 122.820 0.089 0.000 2.063 72 A HA 0.541 4.861 4.320 0.000 0.000 0.211 72 A C 2.017 179.630 177.584 0.049 0.000 1.177 72 A CA 1.050 53.125 52.037 0.063 0.000 0.759 72 A CB -0.298 18.727 19.000 0.042 0.000 0.857 72 A HN 0.843 nan 8.150 nan 0.000 0.468 73 A N 0.109 122.961 122.820 0.052 0.000 2.275 73 A HA 0.332 4.652 4.320 0.000 0.000 0.212 73 A C 1.960 179.573 177.584 0.048 0.000 1.201 73 A CA 0.851 52.909 52.037 0.035 0.000 0.843 73 A CB -0.877 18.137 19.000 0.024 0.000 0.873 73 A HN 0.935 nan 8.150 nan 0.000 0.492 74 V N -1.407 118.555 119.914 0.080 0.000 2.277 74 V HA -0.268 3.852 4.120 0.000 0.000 0.253 74 V C 2.319 178.442 176.094 0.049 0.000 1.067 74 V CA 2.297 64.648 62.300 0.086 0.000 1.047 74 V CB -1.893 29.995 31.823 0.109 0.000 0.649 74 V HN 0.395 nan 8.190 nan 0.000 0.447 75 G N -0.351 108.469 108.800 0.035 0.000 2.479 75 G HA2 -0.275 3.685 3.960 0.000 0.000 0.220 75 G HA3 -0.275 3.685 3.960 0.000 0.000 0.220 75 G C 1.558 176.460 174.900 0.004 0.000 1.115 75 G CA 1.045 46.156 45.100 0.017 0.000 0.757 75 G HN 0.653 nan 8.290 nan 0.000 0.560 76 K N 0.316 120.717 120.400 0.003 0.000 1.975 76 K HA 0.172 4.493 4.320 0.000 0.000 0.210 76 K C 2.920 179.521 176.600 0.002 0.000 1.041 76 K CA 1.046 57.331 56.287 -0.003 0.000 0.942 76 K CB -0.404 32.094 32.500 -0.004 0.000 0.729 76 K HN 0.116 nan 8.250 nan 0.000 0.439 77 A N 0.989 123.815 122.820 0.009 0.000 1.882 77 A HA -0.254 4.066 4.320 0.000 0.000 0.220 77 A C 2.307 179.897 177.584 0.010 0.000 1.253 77 A CA 2.436 54.480 52.037 0.012 0.000 0.664 77 A CB -1.381 17.631 19.000 0.021 0.000 0.838 77 A HN 0.313 nan 8.150 nan 0.000 0.460 78 V N -0.519 119.402 119.914 0.013 0.000 2.287 78 V HA -0.169 3.951 4.120 0.000 0.000 0.248 78 V C 2.842 178.940 176.094 0.006 0.000 1.053 78 V CA 2.652 64.959 62.300 0.011 0.000 1.027 78 V CB -0.887 30.944 31.823 0.014 0.000 0.646 78 V HN 0.687 nan 8.190 nan 0.000 0.447 79 A N -0.893 121.929 122.820 0.004 0.000 1.898 79 A HA -0.205 4.115 4.320 0.000 0.000 0.216 79 A C 2.000 179.581 177.584 -0.004 0.000 1.181 79 A CA 1.654 53.691 52.037 -0.001 0.000 0.620 79 A CB -0.602 18.393 19.000 -0.008 0.000 0.819 79 A HN 0.687 nan 8.150 nan 0.000 0.442 80 E N -0.660 119.537 120.200 -0.005 0.000 2.401 80 E HA -0.191 4.159 4.350 0.000 0.000 0.199 80 E C 2.055 178.653 176.600 -0.004 0.000 1.023 80 E CA 0.562 56.958 56.400 -0.007 0.000 0.859 80 E CB -0.058 29.637 29.700 -0.008 0.000 0.780 80 E HN 0.398 nan 8.360 nan 0.000 0.523 81 R N 0.790 121.290 120.500 -0.001 0.000 2.064 81 R HA -0.068 4.272 4.340 0.000 0.000 0.228 81 R C 2.231 178.531 176.300 -0.001 0.000 1.144 81 R CA 1.599 57.699 56.100 0.000 0.000 0.932 81 R CB -0.908 29.394 30.300 0.002 0.000 0.833 81 R HN 0.144 nan 8.270 nan 0.000 0.429 82 A N 0.113 122.933 122.820 -0.000 0.000 1.972 82 A HA -0.067 4.253 4.320 0.000 0.000 0.219 82 A C 1.603 179.186 177.584 -0.002 0.000 1.169 82 A CA 1.270 53.307 52.037 -0.000 0.000 0.635 82 A CB -0.358 18.643 19.000 0.001 0.000 0.810 82 A HN 0.247 nan 8.150 nan 0.000 0.446 83 L N 0.337 121.558 121.223 -0.004 0.000 2.872 83 L HA 0.072 4.412 4.340 0.000 0.000 0.245 83 L C 2.043 178.908 176.870 -0.008 0.000 1.211 83 L CA 0.140 54.976 54.840 -0.007 0.000 1.013 83 L CB 0.054 42.108 42.059 -0.009 0.000 1.326 83 L HN 0.535 nan 8.230 nan 0.000 0.525 84 E N 1.657 121.853 120.200 -0.007 0.000 2.070 84 E HA -0.329 4.021 4.350 0.000 0.000 0.197 84 E C 1.619 178.213 176.600 -0.010 0.000 1.004 84 E CA 1.637 58.032 56.400 -0.008 0.000 0.805 84 E CB -0.126 29.571 29.700 -0.005 0.000 0.744 84 E HN 0.424 nan 8.360 nan 0.000 0.451 85 K N 0.483 120.878 120.400 -0.008 0.000 2.442 85 K HA -0.072 4.248 4.320 0.000 0.000 0.199 85 K C 1.667 178.259 176.600 -0.013 0.000 1.044 85 K CA 1.069 57.351 56.287 -0.009 0.000 0.941 85 K CB -0.353 32.143 32.500 -0.006 0.000 0.759 85 K HN 0.311 nan 8.250 nan 0.000 0.472 86 G N 0.858 109.650 108.800 -0.014 0.000 3.189 86 G HA2 0.028 3.989 3.960 0.000 0.000 0.225 86 G HA3 0.028 3.989 3.960 0.000 0.000 0.225 86 G C 1.114 175.999 174.900 -0.025 0.000 1.159 86 G CA -0.171 44.918 45.100 -0.018 0.000 0.763 86 G HN 0.415 nan 8.290 nan 0.000 0.549 87 I N -2.429 118.124 120.570 -0.027 0.000 3.176 87 I HA 0.164 4.334 4.170 0.000 0.000 0.275 87 I C 1.750 177.833 176.117 -0.057 0.000 1.298 87 I CA 0.649 61.926 61.300 -0.038 0.000 1.445 87 I CB 0.024 38.004 38.000 -0.032 0.000 1.075 87 I HN -0.087 nan 8.210 nan 0.000 0.482 88 K N 1.145 121.514 120.400 -0.051 0.000 2.555 88 K HA 0.073 4.393 4.320 0.000 0.000 0.193 88 K C -0.580 175.967 176.600 -0.089 0.000 1.032 88 K CA 0.429 56.679 56.287 -0.062 0.000 1.004 88 K CB -0.185 32.293 32.500 -0.036 0.000 0.804 88 K HN 0.508 nan 8.250 nan 0.000 0.496 89 D N -0.781 119.564 120.400 -0.093 0.000 2.433 89 D HA 0.132 4.772 4.640 0.000 0.000 0.236 89 D C -0.974 175.253 176.300 -0.123 0.000 1.026 89 D CA -0.592 53.353 54.000 -0.092 0.000 0.884 89 D CB 2.205 42.977 40.800 -0.046 0.000 1.384 89 D HN -0.314 nan 8.370 nan 0.000 0.477 90 V N 2.092 121.928 119.914 -0.130 0.000 2.326 90 V HA 0.101 4.221 4.120 0.000 0.000 0.249 90 V C -0.057 176.042 176.094 0.008 0.000 1.114 90 V CA -0.172 62.051 62.300 -0.129 0.000 1.028 90 V CB -0.080 31.643 31.823 -0.168 0.000 1.170 90 V HN 0.524 nan 8.190 nan 0.000 0.494 91 S N 6.148 121.855 115.700 0.013 0.000 2.507 91 S HA 0.381 4.851 4.470 0.000 0.000 0.299 91 S C -0.494 174.184 174.600 0.129 0.000 1.214 91 S CA 0.220 58.450 58.200 0.050 0.000 1.137 91 S CB -0.392 62.808 63.200 0.001 0.000 1.009 91 S HN 0.564 nan 8.310 nan 0.000 0.512 92 F N 1.653 121.574 119.950 -0.049 0.000 2.662 92 F HA 0.338 4.865 4.527 0.000 0.000 0.312 92 F C -0.388 175.395 175.800 -0.029 0.000 1.113 92 F CA -1.431 56.542 58.000 -0.044 0.000 0.951 92 F CB 1.236 40.210 39.000 -0.043 0.000 1.344 92 F HN 0.373 nan 8.300 nan 0.000 0.462 93 D N 2.024 121.828 120.400 -0.993 0.000 2.506 93 D HA 0.033 4.673 4.640 0.000 0.000 0.234 93 D C 1.011 177.244 176.300 -0.112 0.000 1.143 93 D CA 0.600 54.282 54.000 -0.531 0.000 0.871 93 D CB 0.823 41.206 40.800 -0.694 0.000 1.190 93 D HN 0.597 nan 8.370 nan 0.000 0.459 94 R N 1.403 121.882 120.500 -0.036 0.000 2.339 94 R HA -0.028 4.312 4.340 0.000 0.000 0.199 94 R C -0.124 176.230 176.300 0.090 0.000 1.018 94 R CA 0.497 56.620 56.100 0.038 0.000 1.036 94 R CB -0.238 30.070 30.300 0.013 0.000 0.899 94 R HN 0.536 nan 8.270 nan 0.000 0.473 95 S N -1.368 114.413 115.700 0.136 0.000 3.697 95 S HA -0.156 4.314 4.470 0.000 0.000 0.388 95 S C 0.312 175.005 174.600 0.154 0.000 0.941 95 S CA 0.553 58.884 58.200 0.218 0.000 1.247 95 S CB -1.326 62.019 63.200 0.241 0.000 0.904 95 S HN 0.752 nan 8.310 nan 0.000 0.518 96 G N -1.122 107.750 108.800 0.121 0.000 4.008 96 G HA2 0.519 4.479 3.960 0.000 0.000 0.278 96 G HA3 0.519 4.479 3.960 0.000 0.000 0.278 96 G C -0.419 174.563 174.900 0.136 0.000 1.021 96 G CA -0.140 45.017 45.100 0.096 0.000 0.833 96 G HN 0.474 nan 8.290 nan 0.000 0.454 97 F N 0.206 120.042 119.950 -0.190 0.000 2.685 97 F HA 0.565 5.092 4.527 0.000 0.000 0.315 97 F C -0.506 174.916 175.800 -0.630 0.000 1.126 97 F CA -1.001 56.822 58.000 -0.295 0.000 0.950 97 F CB 1.339 40.194 39.000 -0.241 0.000 1.360 97 F HN -0.074 nan 8.300 nan 0.000 0.469 98 Q N 1.118 120.306 119.800 -1.020 0.000 2.368 98 Q HA 0.243 4.583 4.340 0.000 0.000 0.237 98 Q C -1.746 173.787 176.000 -0.779 0.000 0.987 98 Q CA -0.229 55.030 55.803 -0.906 0.000 0.896 98 Q CB 1.087 29.446 28.738 -0.632 0.000 1.241 98 Q HN 0.540 nan 8.270 nan 0.000 0.485 99 Y N 1.112 121.235 120.300 -0.294 0.000 2.369 99 Y HA 0.327 4.877 4.550 0.000 0.000 0.337 99 Y C -0.344 175.272 175.900 -0.474 0.000 0.961 99 Y CA -0.517 57.440 58.100 -0.238 0.000 1.186 99 Y CB 0.856 39.230 38.460 -0.144 0.000 1.139 99 Y HN 0.624 nan 8.280 nan 0.000 0.494 100 H N -0.467 118.694 119.070 0.152 0.000 2.960 100 H HA 0.349 4.905 4.556 0.000 0.000 0.338 100 H C 1.105 176.486 175.328 0.088 0.000 1.261 100 H CA -0.500 55.602 56.048 0.091 0.000 1.136 100 H CB 1.257 31.052 29.762 0.056 0.000 1.875 100 H HN 0.650 nan 8.280 nan 0.000 0.550 101 G N 0.077 109.005 108.800 0.213 0.000 2.606 101 G HA2 -0.337 3.623 3.960 0.000 0.000 0.221 101 G HA3 -0.337 3.623 3.960 0.000 0.000 0.221 101 G C 1.385 176.340 174.900 0.092 0.000 1.152 101 G CA 1.083 46.255 45.100 0.120 0.000 0.765 101 G HN 0.527 nan 8.290 nan 0.000 0.595 102 R N 0.032 120.589 120.500 0.096 0.000 2.323 102 R HA 0.134 4.474 4.340 0.000 0.000 0.198 102 R C 2.029 178.366 176.300 0.062 0.000 0.988 102 R CA 0.933 57.075 56.100 0.071 0.000 1.041 102 R CB 0.107 30.448 30.300 0.068 0.000 0.926 102 R HN 0.486 nan 8.270 nan 0.000 0.476 103 V N -4.650 115.308 119.914 0.074 0.000 3.539 103 V HA 0.093 4.213 4.120 0.000 0.000 0.262 103 V C 1.775 177.883 176.094 0.024 0.000 1.381 103 V CA -0.029 62.299 62.300 0.046 0.000 1.060 103 V CB 0.281 32.145 31.823 0.068 0.000 0.842 103 V HN 0.088 nan 8.190 nan 0.000 0.445 104 Q N 1.595 121.426 119.800 0.051 0.000 2.033 104 Q HA 0.068 4.408 4.340 0.000 0.000 0.196 104 Q C 2.177 178.186 176.000 0.015 0.000 0.970 104 Q CA 1.906 57.725 55.803 0.026 0.000 0.828 104 Q CB -0.305 28.471 28.738 0.064 0.000 0.895 104 Q HN 0.650 nan 8.270 nan 0.000 0.440 105 A N 0.731 123.568 122.820 0.027 0.000 2.131 105 A HA -0.109 4.211 4.320 0.000 0.000 0.220 105 A C 1.587 179.178 177.584 0.011 0.000 1.158 105 A CA 0.864 52.913 52.037 0.020 0.000 0.665 105 A CB -0.299 18.716 19.000 0.025 0.000 0.795 105 A HN 0.445 nan 8.150 nan 0.000 0.460 106 L N -1.346 119.881 121.223 0.006 0.000 2.592 106 L HA 0.163 4.503 4.340 0.000 0.000 0.227 106 L C 2.497 179.364 176.870 -0.004 0.000 1.127 106 L CA 1.025 55.865 54.840 0.001 0.000 0.884 106 L CB -1.736 40.323 42.059 -0.001 0.000 1.065 106 L HN 0.417 nan 8.230 nan 0.000 0.457 107 A N 0.920 123.737 122.820 -0.004 0.000 1.892 107 A HA -0.237 4.083 4.320 0.000 0.000 0.218 107 A C 1.900 179.498 177.584 0.023 0.000 1.188 107 A CA 2.295 54.336 52.037 0.007 0.000 0.631 107 A CB -0.472 18.533 19.000 0.009 0.000 0.822 107 A HN 0.377 nan 8.150 nan 0.000 0.447 108 D N -0.676 119.734 120.400 0.018 0.000 2.277 108 D HA 0.231 4.871 4.640 0.000 0.000 0.208 108 D C 2.061 178.370 176.300 0.015 0.000 0.962 108 D CA 0.857 54.869 54.000 0.019 0.000 0.865 108 D CB -0.060 40.749 40.800 0.015 0.000 0.939 108 D HN 0.457 nan 8.370 nan 0.000 0.510 109 A N 0.963 123.790 122.820 0.010 0.000 1.933 109 A HA 0.003 4.323 4.320 0.000 0.000 0.218 109 A C 2.221 179.811 177.584 0.010 0.000 1.175 109 A CA 1.590 53.633 52.037 0.008 0.000 0.628 109 A CB -0.640 18.364 19.000 0.006 0.000 0.814 109 A HN 0.246 nan 8.150 nan 0.000 0.444 110 A N -1.565 121.261 122.820 0.010 0.000 2.168 110 A HA 0.068 4.388 4.320 0.000 0.000 0.215 110 A C 2.122 179.714 177.584 0.013 0.000 1.152 110 A CA 1.330 53.373 52.037 0.010 0.000 0.716 110 A CB -0.225 18.780 19.000 0.008 0.000 0.794 110 A HN 0.485 nan 8.150 nan 0.000 0.465 111 R N -1.841 118.669 120.500 0.018 0.000 2.435 111 R HA 0.089 4.429 4.340 0.000 0.000 0.221 111 R C 1.396 177.710 176.300 0.024 0.000 0.885 111 R CA 0.046 56.160 56.100 0.023 0.000 1.018 111 R CB 0.141 30.462 30.300 0.036 0.000 1.259 111 R HN 0.323 nan 8.270 nan 0.000 0.597 112 E N 0.816 121.028 120.200 0.020 0.000 2.333 112 E HA -0.162 4.188 4.350 0.000 0.000 0.200 112 E C 0.990 177.601 176.600 0.018 0.000 1.010 112 E CA 1.217 57.628 56.400 0.018 0.000 0.841 112 E CB 0.209 29.917 29.700 0.014 0.000 0.757 112 E HN 0.402 nan 8.360 nan 0.000 0.508 113 A N -0.296 122.533 122.820 0.015 0.000 2.169 113 A HA 0.396 4.716 4.320 0.000 0.000 0.210 113 A C 0.935 178.529 177.584 0.017 0.000 1.168 113 A CA 0.982 53.027 52.037 0.013 0.000 0.813 113 A CB 0.333 19.338 19.000 0.008 0.000 0.861 113 A HN 0.254 nan 8.150 nan 0.000 0.481 114 G N -1.086 107.727 108.800 0.022 0.000 2.742 114 G HA2 0.091 4.051 3.960 0.000 0.000 0.686 114 G HA3 0.091 4.051 3.960 0.000 0.000 0.686 114 G C -0.737 174.160 174.900 -0.006 0.000 1.220 114 G CA -0.602 44.519 45.100 0.035 0.000 0.783 114 G HN 0.476 nan 8.290 nan 0.000 0.646 115 L N 1.543 122.749 121.223 -0.027 0.000 2.416 115 L HA 0.566 4.906 4.340 0.000 0.000 0.262 115 L C 0.350 177.035 176.870 -0.310 0.000 1.093 115 L CA -1.072 53.616 54.840 -0.254 0.000 0.801 115 L CB 1.180 42.947 42.059 -0.487 0.000 1.191 115 L HN 0.464 nan 8.230 nan 0.000 0.459 116 Q N 1.816 121.364 119.800 -0.420 0.000 2.368 116 Q HA 0.452 4.792 4.340 0.000 0.000 0.256 116 Q C -0.986 174.731 176.000 -0.473 0.000 0.980 116 Q CA -0.021 55.611 55.803 -0.285 0.000 0.887 116 Q CB 1.240 29.882 28.738 -0.160 0.000 1.221 116 Q HN 0.296 nan 8.270 nan 0.000 0.458 117 F N 0.000 119.942 119.950 -0.013 0.000 2.286 117 F HA 0.000 4.527 4.527 0.000 0.000 0.279 117 F CA 0.000 57.989 58.000 -0.018 0.000 1.383 117 F CB 0.000 38.987 39.000 -0.021 0.000 1.145 117 F HN 0.000 nan 8.300 nan 0.000 0.574