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 1ne8_1_A DATA FIRST_RESID 1 DATA SEQUENCE LIVKRGDVYF ADLSPVVGSE QGGVRPVLVI QNDIGNRFSP TAIVAAITAQ DATA SEQUENCE IQKAKLPTHV EIDAKRYGFE RDSVILLEQI RTIDKQRLTD KITHLDDEMM DATA SEQUENCE DKVDEALQIS LALIDF 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.822 176.870 -0.079 0.000 1.165 1 L CA 0.000 54.806 54.840 -0.056 0.000 0.813 1 L CB 0.000 42.016 42.059 -0.072 0.000 0.961 2 I N 5.708 126.238 120.570 -0.066 0.000 2.325 2 I HA 0.579 4.748 4.170 -0.002 0.000 0.291 2 I C 0.310 176.407 176.117 -0.033 0.000 1.019 2 I CA -0.516 60.736 61.300 -0.080 0.000 1.302 2 I CB 1.312 39.254 38.000 -0.096 0.000 1.401 2 I HN 0.523 nan 8.210 nan 0.000 0.485 3 V N 3.978 123.866 119.914 -0.044 0.000 3.166 3 V HA 0.721 4.840 4.120 -0.002 0.000 0.317 3 V C -0.635 175.488 176.094 0.049 0.000 1.136 3 V CA -0.842 61.473 62.300 0.026 0.000 1.035 3 V CB 2.198 33.969 31.823 -0.087 0.000 1.110 3 V HN 0.492 nan 8.190 nan 0.000 0.450 4 K N 1.062 121.538 120.400 0.128 0.000 2.422 4 K HA 0.494 4.812 4.320 -0.002 0.000 0.251 4 K C -0.708 175.995 176.600 0.172 0.000 0.933 4 K CA -0.763 55.603 56.287 0.130 0.000 0.798 4 K CB 2.458 35.036 32.500 0.131 0.000 1.238 4 K HN 0.875 nan 8.250 nan 0.000 0.428 5 R N -0.047 120.530 120.500 0.128 0.000 2.585 5 R HA 0.087 4.425 4.340 -0.002 0.000 0.275 5 R C 0.839 177.198 176.300 0.098 0.000 1.018 5 R CA 2.080 58.236 56.100 0.093 0.000 1.072 5 R CB -0.043 30.296 30.300 0.065 0.000 0.953 5 R HN 0.918 nan 8.270 nan 0.000 0.419 6 G N 2.773 111.552 108.800 -0.035 0.000 2.234 6 G HA2 -0.232 3.727 3.960 -0.002 0.000 0.235 6 G HA3 -0.232 3.727 3.960 -0.002 0.000 0.235 6 G C -0.298 174.394 174.900 -0.348 0.000 0.997 6 G CA 0.140 45.062 45.100 -0.296 0.000 0.623 6 G HN 0.647 nan 8.290 nan 0.000 0.514 7 D N 0.415 120.830 120.400 0.026 0.000 2.372 7 D HA 0.488 5.127 4.640 -0.002 0.000 0.243 7 D C 0.371 176.739 176.300 0.113 0.000 1.121 7 D CA 0.207 54.314 54.000 0.178 0.000 0.898 7 D CB 1.757 42.782 40.800 0.375 0.000 1.202 7 D HN 0.204 nan 8.370 nan 0.000 0.428 8 V N 3.100 123.032 119.914 0.030 0.000 2.448 8 V HA 0.344 4.462 4.120 -0.002 0.000 0.295 8 V C -0.764 175.265 176.094 -0.108 0.000 1.025 8 V CA -0.620 61.683 62.300 0.004 0.000 0.859 8 V CB 0.783 32.597 31.823 -0.016 0.000 0.988 8 V HN 0.412 nan 8.190 nan 0.000 0.431 9 Y N 2.624 122.868 120.300 -0.094 0.000 2.570 9 Y HA 0.608 5.157 4.550 -0.002 0.000 0.345 9 Y C -0.181 175.632 175.900 -0.146 0.000 1.014 9 Y CA -0.968 57.089 58.100 -0.071 0.000 1.063 9 Y CB 1.950 40.415 38.460 0.008 0.000 1.272 9 Y HN 0.511 nan 8.280 nan 0.000 0.477 10 F N 1.717 121.757 119.950 0.150 0.000 2.443 10 F HA 0.539 5.064 4.527 -0.002 0.000 0.353 10 F C 0.370 176.241 175.800 0.119 0.000 1.101 10 F CA 0.025 58.085 58.000 0.100 0.000 1.226 10 F CB 0.632 39.663 39.000 0.050 0.000 1.140 10 F HN 0.429 nan 8.300 nan 0.000 0.557 11 A N 2.455 125.427 122.820 0.253 0.000 2.475 11 A HA 0.444 4.762 4.320 -0.002 0.000 0.301 11 A C -1.497 176.166 177.584 0.132 0.000 1.059 11 A CA -0.775 51.354 52.037 0.153 0.000 0.710 11 A CB 1.290 20.342 19.000 0.087 0.000 1.288 11 A HN 0.553 nan 8.150 nan 0.000 0.408 12 D N 2.266 122.719 120.400 0.090 0.000 2.365 12 D HA 0.333 4.972 4.640 -0.002 0.000 0.237 12 D C 0.529 176.859 176.300 0.049 0.000 1.190 12 D CA -0.088 53.952 54.000 0.067 0.000 0.867 12 D CB 0.531 41.358 40.800 0.046 0.000 1.050 12 D HN 0.414 nan 8.370 nan 0.000 0.491 13 L N 1.790 123.043 121.223 0.050 0.000 2.591 13 L HA 0.105 4.444 4.340 -0.002 0.000 0.228 13 L C 1.067 177.954 176.870 0.029 0.000 1.133 13 L CA -0.002 54.859 54.840 0.036 0.000 0.880 13 L CB -0.049 42.033 42.059 0.038 0.000 1.033 13 L HN 0.165 nan 8.230 nan 0.000 0.450 14 S N 0.570 116.288 115.700 0.029 0.000 2.603 14 S HA 0.292 4.760 4.470 -0.002 0.000 0.268 14 S C -1.858 172.753 174.600 0.017 0.000 1.317 14 S CA -0.859 57.355 58.200 0.022 0.000 1.012 14 S CB 0.777 63.990 63.200 0.022 0.000 0.926 14 S HN 0.102 nan 8.310 nan 0.000 0.539 15 P HA 0.463 nan 4.420 nan 0.000 0.278 15 P C -0.984 176.324 177.300 0.014 0.000 1.258 15 P CA -0.464 62.644 63.100 0.014 0.000 0.811 15 P CB 0.626 32.332 31.700 0.011 0.000 1.063 16 V N -2.180 117.742 119.914 0.014 0.000 3.141 16 V HA 0.700 4.819 4.120 -0.002 0.000 0.312 16 V C -0.671 175.431 176.094 0.012 0.000 1.157 16 V CA -0.988 61.320 62.300 0.014 0.000 1.041 16 V CB 1.816 33.649 31.823 0.016 0.000 1.071 16 V HN 0.279 nan 8.190 nan 0.000 0.441 17 V N 1.611 121.532 119.914 0.012 0.000 2.540 17 V HA 0.839 4.957 4.120 -0.002 0.000 0.302 17 V C 1.110 177.210 176.094 0.011 0.000 1.035 17 V CA 0.800 63.107 62.300 0.010 0.000 0.873 17 V CB 0.583 32.412 31.823 0.009 0.000 0.992 17 V HN 1.901 nan 8.190 nan 0.000 0.428 18 G N 5.035 113.841 108.800 0.010 0.000 2.591 18 G HA2 -0.296 3.663 3.960 -0.002 0.000 0.298 18 G HA3 -0.296 3.663 3.960 -0.002 0.000 0.298 18 G C 0.901 175.808 174.900 0.012 0.000 1.195 18 G CA 0.511 45.617 45.100 0.011 0.000 0.989 18 G HN 0.845 nan 8.290 nan 0.000 0.551 19 S N 1.905 117.613 115.700 0.013 0.000 2.634 19 S HA 0.269 4.738 4.470 -0.002 0.000 0.221 19 S C 0.606 175.216 174.600 0.017 0.000 0.952 19 S CA 0.653 58.862 58.200 0.016 0.000 0.930 19 S CB 0.057 63.267 63.200 0.017 0.000 0.780 19 S HN 0.522 nan 8.310 nan 0.000 0.498 20 E N 2.131 122.340 120.200 0.016 0.000 2.360 20 E HA 0.090 4.438 4.350 -0.002 0.000 0.269 20 E C 0.012 176.622 176.600 0.018 0.000 1.022 20 E CA -0.025 56.385 56.400 0.017 0.000 0.887 20 E CB 0.399 30.108 29.700 0.015 0.000 0.990 20 E HN 0.152 nan 8.360 nan 0.000 0.426 21 Q N 1.765 121.576 119.800 0.018 0.000 2.293 21 Q HA 0.246 4.584 4.340 -0.002 0.000 0.263 21 Q C 0.093 176.106 176.000 0.022 0.000 1.002 21 Q CA 0.013 55.827 55.803 0.018 0.000 0.910 21 Q CB 1.615 30.362 28.738 0.014 0.000 1.185 21 Q HN 0.716 nan 8.270 nan 0.000 0.401 22 G N 0.449 109.265 108.800 0.025 0.000 3.217 22 G HA2 0.727 4.686 3.960 -0.002 0.000 0.213 22 G HA3 0.727 4.686 3.960 -0.002 0.000 0.213 22 G C -0.134 174.789 174.900 0.039 0.000 1.294 22 G CA -0.137 44.980 45.100 0.029 0.000 0.987 22 G HN 0.821 nan 8.290 nan 0.000 0.584 23 G N -2.408 106.415 108.800 0.040 0.000 2.860 23 G HA2 0.110 4.068 3.960 -0.002 0.000 0.553 23 G HA3 0.110 4.068 3.960 -0.002 0.000 0.553 23 G C -0.339 174.603 174.900 0.070 0.000 1.439 23 G CA -0.263 44.867 45.100 0.049 0.000 0.879 23 G HN 1.385 nan 8.290 nan 0.000 0.545 24 V N 2.115 122.078 119.914 0.081 0.000 2.455 24 V HA 0.647 4.766 4.120 -0.002 0.000 0.273 24 V C 0.895 177.120 176.094 0.218 0.000 1.045 24 V CA 1.075 63.451 62.300 0.127 0.000 0.976 24 V CB 0.472 32.340 31.823 0.076 0.000 0.993 24 V HN 1.143 nan 8.190 nan 0.000 0.475 25 R N 4.973 125.638 120.500 0.274 0.000 2.734 25 R HA 0.621 4.960 4.340 -0.002 0.000 0.271 25 R C -3.298 173.050 176.300 0.080 0.000 1.021 25 R CA -2.095 54.152 56.100 0.244 0.000 0.893 25 R CB 1.651 32.022 30.300 0.118 0.000 1.244 25 R HN 0.303 nan 8.270 nan 0.000 0.464 26 P HA 0.059 nan 4.420 nan 0.000 0.268 26 P C -0.543 176.718 177.300 -0.064 0.000 1.204 26 P CA -0.333 62.574 63.100 -0.321 0.000 0.768 26 P CB 0.984 32.544 31.700 -0.234 0.000 0.842 27 V N 1.423 121.318 119.914 -0.032 0.000 2.925 27 V HA 0.611 4.730 4.120 -0.002 0.000 0.311 27 V C -0.986 175.132 176.094 0.040 0.000 1.104 27 V CA -1.331 60.980 62.300 0.018 0.000 0.954 27 V CB 2.125 33.969 31.823 0.034 0.000 1.022 27 V HN 0.268 nan 8.190 nan 0.000 0.427 28 L N 4.018 125.257 121.223 0.026 0.000 2.282 28 L HA 0.662 5.001 4.340 -0.002 0.000 0.288 28 L C -0.091 176.795 176.870 0.027 0.000 1.033 28 L CA -0.124 54.730 54.840 0.023 0.000 0.807 28 L CB 1.566 43.615 42.059 -0.017 0.000 1.209 28 L HN 0.680 nan 8.230 nan 0.000 0.423 29 V N 7.223 127.166 119.914 0.050 0.000 2.446 29 V HA 0.059 4.177 4.120 -0.002 0.000 0.276 29 V C 1.238 177.344 176.094 0.020 0.000 1.030 29 V CA 0.512 62.835 62.300 0.039 0.000 1.033 29 V CB 0.349 32.213 31.823 0.069 0.000 0.993 29 V HN 0.836 nan 8.190 nan 0.000 0.477 30 I N 1.448 122.026 120.570 0.012 0.000 4.082 30 I HA 0.326 4.494 4.170 -0.002 0.000 0.337 30 I C 0.930 177.056 176.117 0.016 0.000 1.352 30 I CA -0.082 61.224 61.300 0.009 0.000 1.097 30 I CB 0.198 38.201 38.000 0.004 0.000 1.048 30 I HN 0.592 nan 8.210 nan 0.000 0.393 31 Q N 3.548 123.358 119.800 0.017 0.000 2.421 31 Q HA 0.091 4.429 4.340 -0.002 0.000 0.255 31 Q C 0.151 176.168 176.000 0.028 0.000 1.013 31 Q CA -0.216 55.599 55.803 0.020 0.000 0.895 31 Q CB 0.802 29.549 28.738 0.016 0.000 1.271 31 Q HN 0.650 nan 8.270 nan 0.000 0.460 32 N N 1.636 120.355 118.700 0.033 0.000 2.344 32 N HA -0.109 4.630 4.740 -0.002 0.000 0.236 32 N C -0.330 175.208 175.510 0.045 0.000 1.279 32 N CA 0.183 53.258 53.050 0.041 0.000 0.882 32 N CB 0.503 39.016 38.487 0.043 0.000 1.110 32 N HN 0.504 nan 8.380 nan 0.000 0.436 33 D N 0.155 120.585 120.400 0.050 0.000 2.289 33 D HA 0.039 4.677 4.640 -0.002 0.000 0.207 33 D C 1.639 177.972 176.300 0.055 0.000 0.966 33 D CA 0.320 54.346 54.000 0.043 0.000 0.868 33 D CB 0.039 40.864 40.800 0.043 0.000 0.943 33 D HN 0.485 nan 8.370 nan 0.000 0.514 34 I N 0.858 121.489 120.570 0.102 0.000 2.113 34 I HA -0.132 4.037 4.170 -0.002 0.000 0.238 34 I C 2.573 178.815 176.117 0.208 0.000 1.070 34 I CA 1.241 62.663 61.300 0.203 0.000 1.332 34 I CB -1.568 36.540 38.000 0.180 0.000 1.044 34 I HN -0.011 nan 8.210 nan 0.000 0.402 35 G N 1.638 110.513 108.800 0.125 0.000 2.476 35 G HA2 -0.296 3.662 3.960 -0.002 0.000 0.218 35 G HA3 -0.296 3.662 3.960 -0.002 0.000 0.218 35 G C 1.453 176.384 174.900 0.053 0.000 1.164 35 G CA 0.867 46.024 45.100 0.095 0.000 0.768 35 G HN 0.356 nan 8.290 nan 0.000 0.560 36 N N 0.064 118.776 118.700 0.020 0.000 2.289 36 N HA -0.068 4.671 4.740 -0.002 0.000 0.184 36 N C 2.093 177.552 175.510 -0.085 0.000 1.016 36 N CA 0.876 53.911 53.050 -0.024 0.000 0.872 36 N CB -0.231 38.249 38.487 -0.012 0.000 0.973 36 N HN 0.474 nan 8.380 nan 0.000 0.433 37 R N -0.665 119.749 120.500 -0.142 0.000 2.075 37 R HA 0.083 4.422 4.340 -0.002 0.000 0.220 37 R C 0.995 176.993 176.300 -0.504 0.000 1.118 37 R CA 0.861 56.721 56.100 -0.400 0.000 0.986 37 R CB 0.015 29.924 30.300 -0.651 0.000 0.884 37 R HN 0.068 nan 8.270 nan 0.000 0.439 38 F N -0.269 119.681 119.950 -0.001 0.000 2.720 38 F HA 0.299 4.825 4.527 -0.003 0.000 0.301 38 F C 0.935 176.733 175.800 -0.005 0.000 1.103 38 F CA -0.255 57.744 58.000 -0.002 0.000 1.291 38 F CB 0.458 39.458 39.000 0.000 0.000 1.086 38 F HN -0.100 nan 8.300 nan 0.000 0.592 39 S N 2.057 117.831 115.700 0.125 0.000 2.616 39 S HA 0.269 4.738 4.470 -0.002 0.000 0.277 39 S C -1.438 173.180 174.600 0.029 0.000 1.234 39 S CA -1.467 56.778 58.200 0.076 0.000 1.028 39 S CB 1.077 64.313 63.200 0.059 0.000 0.988 39 S HN -0.078 nan 8.310 nan 0.000 0.522 40 P HA 0.109 nan 4.420 nan 0.000 0.241 40 P C 0.216 177.510 177.300 -0.010 0.000 1.191 40 P CA 0.379 63.480 63.100 0.003 0.000 0.771 40 P CB -0.294 31.411 31.700 0.008 0.000 0.929 41 T N -2.776 111.775 114.554 -0.005 0.000 2.924 41 T HA 0.778 5.127 4.350 -0.002 0.000 0.291 41 T C -0.486 174.202 174.700 -0.020 0.000 1.045 41 T CA -0.898 61.193 62.100 -0.014 0.000 1.015 41 T CB 2.450 71.316 68.868 -0.003 0.000 1.103 41 T HN 0.062 nan 8.240 nan 0.000 0.496 42 A N 1.455 124.256 122.820 -0.031 0.000 2.386 42 A HA 0.864 5.183 4.320 -0.002 0.000 0.308 42 A C -0.688 176.886 177.584 -0.017 0.000 1.128 42 A CA -1.178 50.840 52.037 -0.032 0.000 0.789 42 A CB 0.953 19.912 19.000 -0.069 0.000 1.325 42 A HN 0.905 nan 8.150 nan 0.000 0.437 43 I N 1.249 121.815 120.570 -0.007 0.000 2.404 43 I HA 0.568 4.737 4.170 -0.002 0.000 0.293 43 I C -0.383 175.735 176.117 0.001 0.000 0.992 43 I CA -0.907 60.393 61.300 0.000 0.000 1.149 43 I CB 1.805 39.809 38.000 0.007 0.000 1.315 43 I HN 0.572 nan 8.210 nan 0.000 0.446 44 V N 2.377 122.293 119.914 0.003 0.000 3.078 44 V HA 0.969 5.087 4.120 -0.002 0.000 0.311 44 V C -0.581 175.518 176.094 0.008 0.000 1.138 44 V CA -0.725 61.580 62.300 0.007 0.000 1.007 44 V CB 1.818 33.647 31.823 0.010 0.000 1.045 44 V HN 0.796 nan 8.190 nan 0.000 0.432 45 A N 1.980 124.803 122.820 0.005 0.000 2.330 45 A HA 0.965 5.283 4.320 -0.002 0.000 0.327 45 A C 0.332 177.914 177.584 -0.003 0.000 1.155 45 A CA -0.259 51.778 52.037 0.000 0.000 0.803 45 A CB 1.104 20.099 19.000 -0.007 0.000 1.208 45 A HN 2.332 nan 8.150 nan 0.000 0.477 46 A N 2.095 124.914 122.820 -0.003 0.000 2.462 46 A HA 0.565 4.884 4.320 -0.002 0.000 0.243 46 A C -0.126 177.440 177.584 -0.030 0.000 1.076 46 A CA 0.176 52.210 52.037 -0.005 0.000 0.773 46 A CB -0.188 18.812 19.000 -0.001 0.000 1.010 46 A HN 0.748 nan 8.150 nan 0.000 0.493 47 I N 0.911 121.466 120.570 -0.025 0.000 2.474 47 I HA 0.441 4.610 4.170 -0.002 0.000 0.294 47 I C 0.356 176.450 176.117 -0.038 0.000 1.005 47 I CA -0.215 61.054 61.300 -0.053 0.000 1.113 47 I CB 2.363 40.349 38.000 -0.023 0.000 1.289 47 I HN 0.649 nan 8.210 nan 0.000 0.436 48 T N 3.553 118.060 114.554 -0.078 0.000 2.863 48 T HA 0.638 4.986 4.350 -0.002 0.000 0.285 48 T C 0.303 174.971 174.700 -0.054 0.000 1.009 48 T CA -0.323 61.746 62.100 -0.052 0.000 0.989 48 T CB 1.689 70.512 68.868 -0.075 0.000 1.004 48 T HN 0.667 nan 8.240 nan 0.000 0.455 49 A N 3.017 125.832 122.820 -0.008 0.000 2.348 49 A HA 0.217 4.536 4.320 -0.002 0.000 0.224 49 A C 1.850 179.430 177.584 -0.007 0.000 1.227 49 A CA 0.211 52.247 52.037 -0.001 0.000 0.885 49 A CB -0.322 18.706 19.000 0.046 0.000 0.933 49 A HN 0.884 nan 8.150 nan 0.000 0.506 50 Q N 0.147 119.938 119.800 -0.014 0.000 2.226 50 Q HA -0.045 4.293 4.340 -0.002 0.000 0.204 50 Q C 0.537 176.526 176.000 -0.018 0.000 0.975 50 Q CA 1.208 57.005 55.803 -0.010 0.000 0.866 50 Q CB -0.187 28.546 28.738 -0.009 0.000 0.915 50 Q HN 0.850 nan 8.270 nan 0.000 0.440 51 I N -3.780 116.766 120.570 -0.040 0.000 2.957 51 I HA 0.337 4.505 4.170 -0.002 0.000 0.310 51 I C -0.402 175.685 176.117 -0.050 0.000 1.063 51 I CA -0.972 60.305 61.300 -0.038 0.000 1.033 51 I CB 1.929 39.903 38.000 -0.042 0.000 1.230 51 I HN -0.267 nan 8.210 nan 0.000 0.447 52 Q N 0.820 120.599 119.800 -0.035 0.000 2.280 52 Q HA 0.237 4.576 4.340 -0.002 0.000 0.244 52 Q C -0.319 175.661 176.000 -0.035 0.000 0.847 52 Q CA 0.294 56.073 55.803 -0.040 0.000 0.945 52 Q CB 0.965 29.690 28.738 -0.022 0.000 1.115 52 Q HN 0.526 nan 8.270 nan 0.000 0.513 53 K N 0.086 120.477 120.400 -0.015 0.000 2.259 53 K HA 0.817 5.136 4.320 -0.002 0.000 0.249 53 K C -0.610 176.014 176.600 0.040 0.000 0.942 53 K CA -0.555 55.734 56.287 0.005 0.000 0.816 53 K CB 1.756 34.263 32.500 0.012 0.000 1.155 53 K HN 0.263 nan 8.250 nan 0.000 0.428 54 A N 1.678 124.536 122.820 0.064 0.000 2.488 54 A HA 0.210 4.528 4.320 -0.002 0.000 0.249 54 A C 0.662 178.335 177.584 0.150 0.000 1.083 54 A CA 0.298 52.436 52.037 0.167 0.000 0.768 54 A CB -0.035 19.029 19.000 0.108 0.000 1.017 54 A HN 0.843 nan 8.150 nan 0.000 0.496 55 K N 1.448 122.004 120.400 0.260 0.000 2.335 55 K HA 0.321 4.640 4.320 -0.002 0.000 0.195 55 K C -0.096 176.422 176.600 -0.137 0.000 1.058 55 K CA 0.445 56.770 56.287 0.062 0.000 0.988 55 K CB 0.200 32.773 32.500 0.123 0.000 0.880 55 K HN 0.682 nan 8.250 nan 0.000 0.513 56 L N 0.914 121.857 121.223 -0.466 0.000 2.301 56 L HA 0.331 4.670 4.340 -0.002 0.000 0.264 56 L C -1.925 174.764 176.870 -0.302 0.000 1.016 56 L CA -2.155 52.407 54.840 -0.463 0.000 0.821 56 L CB 1.726 43.372 42.059 -0.689 0.000 1.346 56 L HN -0.192 nan 8.230 nan 0.000 0.429 57 P HA -0.048 nan 4.420 nan 0.000 0.242 57 P C 0.860 178.132 177.300 -0.046 0.000 1.197 57 P CA 0.694 63.753 63.100 -0.068 0.000 0.765 57 P CB -0.065 31.618 31.700 -0.029 0.000 0.936 58 T N -5.143 109.352 114.554 -0.099 0.000 3.144 58 T HA 0.088 4.437 4.350 -0.002 0.000 0.249 58 T C 0.504 175.274 174.700 0.117 0.000 1.089 58 T CA -0.133 61.966 62.100 -0.003 0.000 0.989 58 T CB -0.947 67.922 68.868 0.003 0.000 0.992 58 T HN 0.244 nan 8.240 nan 0.000 0.540 59 H N 0.121 119.176 119.070 -0.025 0.000 2.458 59 H HA 0.620 5.175 4.556 -0.002 0.000 0.330 59 H C -1.023 174.270 175.328 -0.058 0.000 1.111 59 H CA -1.126 54.897 56.048 -0.042 0.000 1.245 59 H CB 1.849 31.588 29.762 -0.038 0.000 1.456 59 H HN 0.030 nan 8.280 nan 0.000 0.488 60 V N 3.542 123.472 119.914 0.025 0.000 2.483 60 V HA 0.075 4.194 4.120 -0.002 0.000 0.297 60 V C -0.204 175.819 176.094 -0.118 0.000 1.027 60 V CA -0.861 61.406 62.300 -0.055 0.000 0.855 60 V CB 1.593 33.357 31.823 -0.098 0.000 0.995 60 V HN 0.813 nan 8.190 nan 0.000 0.424 61 E N 4.509 124.648 120.200 -0.102 0.000 2.360 61 E HA 0.375 4.724 4.350 -0.002 0.000 0.269 61 E C -0.792 175.693 176.600 -0.192 0.000 1.022 61 E CA 0.035 56.360 56.400 -0.125 0.000 0.887 61 E CB 1.212 30.873 29.700 -0.064 0.000 0.990 61 E HN 0.519 nan 8.360 nan 0.000 0.426 62 I N 2.639 123.061 120.570 -0.246 0.000 2.382 62 I HA 0.091 4.259 4.170 -0.002 0.000 0.285 62 I C -0.328 175.726 176.117 -0.106 0.000 1.007 62 I CA -0.707 60.413 61.300 -0.302 0.000 1.142 62 I CB 1.304 38.935 38.000 -0.615 0.000 1.289 62 I HN 0.497 nan 8.210 nan 0.000 0.453 63 D N 5.078 125.544 120.400 0.109 0.000 2.358 63 D HA 0.249 4.888 4.640 -0.002 0.000 0.258 63 D C 1.155 177.543 176.300 0.148 0.000 1.223 63 D CA 0.096 54.167 54.000 0.119 0.000 0.886 63 D CB 1.531 42.410 40.800 0.132 0.000 1.120 63 D HN 0.643 nan 8.370 nan 0.000 0.482 64 A N 4.261 127.135 122.820 0.091 0.000 1.883 64 A HA -0.191 4.128 4.320 -0.002 0.000 0.217 64 A C 2.284 179.954 177.584 0.144 0.000 1.186 64 A CA 2.349 54.479 52.037 0.156 0.000 0.624 64 A CB -1.148 17.933 19.000 0.136 0.000 0.822 64 A HN 0.647 nan 8.150 nan 0.000 0.444 65 K N -0.226 120.216 120.400 0.070 0.000 2.026 65 K HA -0.075 4.243 4.320 -0.002 0.000 0.208 65 K C 2.233 178.817 176.600 -0.027 0.000 1.048 65 K CA 1.544 57.845 56.287 0.024 0.000 0.929 65 K CB -0.687 31.814 32.500 0.002 0.000 0.713 65 K HN 0.516 nan 8.250 nan 0.000 0.439 66 R N -1.502 118.942 120.500 -0.094 0.000 2.096 66 R HA -0.051 4.288 4.340 -0.002 0.000 0.235 66 R C 1.203 177.241 176.300 -0.436 0.000 1.127 66 R CA 1.888 57.780 56.100 -0.347 0.000 0.968 66 R CB -0.106 29.843 30.300 -0.585 0.000 0.861 66 R HN 0.689 nan 8.270 nan 0.000 0.440 67 Y N -1.628 118.715 120.300 0.072 0.000 2.531 67 Y HA 0.258 4.807 4.550 -0.002 0.000 0.249 67 Y C 1.078 177.100 175.900 0.205 0.000 1.168 67 Y CA 0.252 58.424 58.100 0.120 0.000 1.226 67 Y CB 1.366 39.883 38.460 0.096 0.000 1.177 67 Y HN 0.269 nan 8.280 nan 0.000 0.527 68 G N 0.085 109.033 108.800 0.247 0.000 2.149 68 G HA2 -0.285 3.674 3.960 -0.002 0.000 0.235 68 G HA3 -0.285 3.674 3.960 -0.002 0.000 0.235 68 G C -0.297 174.651 174.900 0.080 0.000 1.018 68 G CA -0.399 44.782 45.100 0.134 0.000 0.728 68 G HN 0.163 nan 8.290 nan 0.000 0.508 69 F N 0.216 120.188 119.950 0.038 0.000 2.403 69 F HA 0.532 5.057 4.527 -0.002 0.000 0.326 69 F C 1.665 177.480 175.800 0.024 0.000 1.081 69 F CA -0.930 57.081 58.000 0.019 0.000 1.041 69 F CB 0.876 39.883 39.000 0.012 0.000 1.234 69 F HN -0.036 nan 8.300 nan 0.000 0.503 70 E N 0.894 121.194 120.200 0.166 0.000 2.152 70 E HA -0.025 4.323 4.350 -0.002 0.000 0.192 70 E C 0.236 176.913 176.600 0.129 0.000 0.983 70 E CA 0.978 57.447 56.400 0.115 0.000 0.818 70 E CB 0.150 29.902 29.700 0.087 0.000 0.758 70 E HN 0.490 nan 8.360 nan 0.000 0.467 71 R N 0.589 121.194 120.500 0.174 0.000 2.698 71 R HA 0.192 4.530 4.340 -0.002 0.000 0.275 71 R C -1.242 175.110 176.300 0.087 0.000 1.001 71 R CA -0.739 55.428 56.100 0.111 0.000 0.896 71 R CB 1.567 31.922 30.300 0.091 0.000 1.218 71 R HN -0.132 nan 8.270 nan 0.000 0.462 72 D N 1.148 121.569 120.400 0.034 0.000 2.531 72 D HA 0.091 4.729 4.640 -0.002 0.000 0.239 72 D C -0.324 175.936 176.300 -0.066 0.000 1.144 72 D CA 1.036 55.023 54.000 -0.021 0.000 0.869 72 D CB 0.899 41.691 40.800 -0.014 0.000 1.160 72 D HN 0.276 nan 8.370 nan 0.000 0.484 73 S N 0.330 115.930 115.700 -0.167 0.000 2.740 73 S HA 0.727 5.195 4.470 -0.002 0.000 0.300 73 S C -0.708 173.750 174.600 -0.238 0.000 1.147 73 S CA -0.784 57.291 58.200 -0.208 0.000 0.871 73 S CB 2.053 65.061 63.200 -0.321 0.000 1.173 73 S HN 0.156 nan 8.310 nan 0.000 0.510 74 V N 1.781 121.555 119.914 -0.234 0.000 2.623 74 V HA 0.447 4.565 4.120 -0.002 0.000 0.304 74 V C -0.914 175.031 176.094 -0.248 0.000 1.054 74 V CA -0.571 61.583 62.300 -0.243 0.000 0.882 74 V CB 1.528 33.189 31.823 -0.269 0.000 1.002 74 V HN 0.738 nan 8.190 nan 0.000 0.424 75 I N 5.387 125.824 120.570 -0.222 0.000 2.471 75 I HA 0.256 4.425 4.170 -0.002 0.000 0.286 75 I C -0.236 175.808 176.117 -0.122 0.000 1.079 75 I CA -0.030 61.173 61.300 -0.162 0.000 1.398 75 I CB 0.560 38.472 38.000 -0.147 0.000 1.403 75 I HN 0.389 nan 8.210 nan 0.000 0.530 76 L N 7.230 128.396 121.223 -0.094 0.000 2.314 76 L HA 0.203 4.541 4.340 -0.002 0.000 0.275 76 L C 0.739 177.633 176.870 0.040 0.000 1.068 76 L CA -0.506 54.323 54.840 -0.018 0.000 0.894 76 L CB 0.595 42.625 42.059 -0.049 0.000 1.275 76 L HN 0.595 nan 8.230 nan 0.000 0.432 77 L N 2.756 124.023 121.223 0.074 0.000 2.610 77 L HA -0.044 4.294 4.340 -0.002 0.000 0.232 77 L C 2.268 179.166 176.870 0.048 0.000 1.149 77 L CA 0.941 55.808 54.840 0.044 0.000 0.872 77 L CB -0.796 41.284 42.059 0.035 0.000 0.992 77 L HN 0.720 nan 8.230 nan 0.000 0.447 78 E N -0.694 119.548 120.200 0.071 0.000 2.479 78 E HA -0.075 4.274 4.350 -0.002 0.000 0.193 78 E C 0.158 176.784 176.600 0.043 0.000 1.049 78 E CA 0.162 56.593 56.400 0.052 0.000 0.870 78 E CB 0.296 30.029 29.700 0.055 0.000 0.944 78 E HN 0.352 nan 8.360 nan 0.000 0.492 79 Q N 1.684 121.508 119.800 0.039 0.000 2.644 79 Q HA 0.385 4.724 4.340 -0.002 0.000 0.245 79 Q C 0.008 176.019 176.000 0.018 0.000 1.064 79 Q CA -0.232 55.586 55.803 0.026 0.000 0.860 79 Q CB 0.937 29.688 28.738 0.021 0.000 1.145 79 Q HN 0.391 nan 8.270 nan 0.000 0.515 80 I N -0.979 119.601 120.570 0.017 0.000 2.693 80 I HA 0.762 4.930 4.170 -0.002 0.000 0.303 80 I C -0.347 175.777 176.117 0.012 0.000 1.025 80 I CA -1.186 60.122 61.300 0.013 0.000 1.086 80 I CB 2.109 40.117 38.000 0.013 0.000 1.268 80 I HN 0.262 nan 8.210 nan 0.000 0.440 81 R N 1.650 122.156 120.500 0.010 0.000 2.712 81 R HA 0.449 4.787 4.340 -0.002 0.000 0.272 81 R C -1.600 174.704 176.300 0.006 0.000 1.032 81 R CA -0.777 55.328 56.100 0.009 0.000 0.874 81 R CB 1.243 31.549 30.300 0.010 0.000 1.256 81 R HN 0.593 nan 8.270 nan 0.000 0.468 82 T N 2.823 117.380 114.554 0.005 0.000 2.749 82 T HA 0.475 4.824 4.350 -0.002 0.000 0.295 82 T C 0.252 174.952 174.700 -0.000 0.000 0.936 82 T CA -0.438 61.663 62.100 0.002 0.000 1.060 82 T CB 0.043 68.913 68.868 0.004 0.000 0.904 82 T HN 0.441 nan 8.240 nan 0.000 0.500 83 I N -0.113 120.453 120.570 -0.006 0.000 2.689 83 I HA 0.556 4.724 4.170 -0.002 0.000 0.299 83 I C -0.213 175.895 176.117 -0.016 0.000 1.059 83 I CA -1.201 60.094 61.300 -0.008 0.000 1.055 83 I CB 1.792 39.787 38.000 -0.008 0.000 1.243 83 I HN 0.341 nan 8.210 nan 0.000 0.425 84 D N 3.939 124.332 120.400 -0.012 0.000 2.455 84 D HA 0.015 4.654 4.640 -0.002 0.000 0.241 84 D C 0.644 176.925 176.300 -0.031 0.000 1.138 84 D CA 0.212 54.202 54.000 -0.017 0.000 0.877 84 D CB 1.296 42.091 40.800 -0.009 0.000 1.187 84 D HN 0.631 nan 8.370 nan 0.000 0.451 85 K N 2.063 122.435 120.400 -0.046 0.000 2.360 85 K HA -0.175 4.144 4.320 -0.002 0.000 0.201 85 K C 1.898 178.464 176.600 -0.057 0.000 1.046 85 K CA 0.927 57.169 56.287 -0.075 0.000 0.945 85 K CB 0.110 32.556 32.500 -0.090 0.000 0.750 85 K HN 0.489 nan 8.250 nan 0.000 0.464 86 Q N 0.289 120.071 119.800 -0.030 0.000 2.364 86 Q HA -0.096 4.242 4.340 -0.002 0.000 0.209 86 Q C 1.600 177.597 176.000 -0.005 0.000 0.977 86 Q CA 0.927 56.721 55.803 -0.015 0.000 0.885 86 Q CB 0.023 28.757 28.738 -0.007 0.000 0.941 86 Q HN 0.275 nan 8.270 nan 0.000 0.464 87 R N 0.013 120.509 120.500 -0.007 0.000 2.235 87 R HA 0.031 4.370 4.340 -0.002 0.000 0.213 87 R C 0.322 176.638 176.300 0.026 0.000 1.059 87 R CA 0.287 56.394 56.100 0.011 0.000 0.997 87 R CB -0.066 30.240 30.300 0.011 0.000 0.884 87 R HN 0.191 nan 8.270 nan 0.000 0.462 88 L N 0.759 121.980 121.223 -0.003 0.000 2.397 88 L HA 0.085 4.424 4.340 -0.002 0.000 0.271 88 L C 1.277 178.205 176.870 0.097 0.000 1.148 88 L CA -0.138 54.711 54.840 0.016 0.000 0.825 88 L CB 1.330 43.282 42.059 -0.179 0.000 1.117 88 L HN 0.185 nan 8.230 nan 0.000 0.456 89 T N -2.108 112.575 114.554 0.216 0.000 2.995 89 T HA 0.200 4.548 4.350 -0.002 0.000 0.170 89 T C 0.009 174.896 174.700 0.311 0.000 0.844 89 T CA -0.534 61.689 62.100 0.204 0.000 1.137 89 T CB 0.104 69.045 68.868 0.122 0.000 2.193 89 T HN 0.291 nan 8.240 nan 0.000 0.384 90 D N 2.233 122.800 120.400 0.279 0.000 2.350 90 D HA 0.356 4.994 4.640 -0.002 0.000 0.249 90 D C -0.351 175.959 176.300 0.016 0.000 1.119 90 D CA -0.134 53.973 54.000 0.179 0.000 0.886 90 D CB 1.233 42.152 40.800 0.198 0.000 1.195 90 D HN 0.406 nan 8.370 nan 0.000 0.437 91 K N 2.436 122.637 120.400 -0.331 0.000 2.276 91 K HA 0.251 4.570 4.320 -0.002 0.000 0.283 91 K C 0.588 176.973 176.600 -0.357 0.000 1.044 91 K CA -0.272 55.540 56.287 -0.791 0.000 0.944 91 K CB 0.628 32.628 32.500 -0.834 0.000 1.012 91 K HN 0.398 nan 8.250 nan 0.000 0.472 92 I N 1.638 121.989 120.570 -0.365 0.000 2.947 92 I HA 0.032 4.200 4.170 -0.002 0.000 0.263 92 I C 0.964 176.935 176.117 -0.244 0.000 1.130 92 I CA 0.240 61.360 61.300 -0.300 0.000 1.448 92 I CB 0.847 38.547 38.000 -0.500 0.000 1.222 92 I HN 0.728 nan 8.210 nan 0.000 0.453 93 T N -2.224 112.208 114.554 -0.204 0.000 2.658 93 T HA 0.276 4.625 4.350 -0.002 0.000 0.306 93 T C -1.984 172.733 174.700 0.028 0.000 1.544 93 T CA -0.482 61.578 62.100 -0.065 0.000 0.991 93 T CB 1.080 69.938 68.868 -0.018 0.000 1.774 93 T HN 0.229 nan 8.240 nan 0.000 0.479 94 H N 0.649 119.720 119.070 0.003 0.000 2.840 94 H HA 0.682 5.236 4.556 -0.002 0.000 0.340 94 H C -0.878 174.496 175.328 0.077 0.000 1.004 94 H CA -0.545 55.522 56.048 0.031 0.000 1.288 94 H CB 0.676 30.449 29.762 0.020 0.000 1.607 94 H HN 0.512 nan 8.280 nan 0.000 0.522 95 L N 4.005 125.048 121.223 -0.300 0.000 2.371 95 L HA 0.227 4.566 4.340 -0.002 0.000 0.272 95 L C 0.343 177.163 176.870 -0.083 0.000 1.124 95 L CA -0.804 53.973 54.840 -0.106 0.000 0.816 95 L CB 0.630 42.579 42.059 -0.185 0.000 1.129 95 L HN 0.773 nan 8.230 nan 0.000 0.448 96 D N 0.328 120.791 120.400 0.106 0.000 2.384 96 D HA -0.023 4.616 4.640 -0.002 0.000 0.244 96 D C 0.369 176.704 176.300 0.059 0.000 1.251 96 D CA -0.430 53.642 54.000 0.120 0.000 0.961 96 D CB 0.642 41.533 40.800 0.151 0.000 1.116 96 D HN 0.377 nan 8.370 nan 0.000 0.484 97 D N -0.557 119.882 120.400 0.065 0.000 2.178 97 D HA -0.125 4.514 4.640 -0.002 0.000 0.202 97 D C 1.554 177.864 176.300 0.017 0.000 0.974 97 D CA 0.912 54.933 54.000 0.036 0.000 0.841 97 D CB -0.065 40.760 40.800 0.041 0.000 0.953 97 D HN 0.610 nan 8.370 nan 0.000 0.478 98 E N -0.286 119.935 120.200 0.035 0.000 2.047 98 E HA -0.159 4.189 4.350 -0.002 0.000 0.191 98 E C 1.908 178.510 176.600 0.003 0.000 0.987 98 E CA 0.687 57.102 56.400 0.025 0.000 0.799 98 E CB 0.009 29.740 29.700 0.052 0.000 0.752 98 E HN 0.052 nan 8.360 nan 0.000 0.449 99 M N 0.103 119.708 119.600 0.009 0.000 2.117 99 M HA -0.145 4.334 4.480 -0.002 0.000 0.262 99 M C 1.803 178.033 176.300 -0.117 0.000 1.065 99 M CA 1.538 56.776 55.300 -0.103 0.000 1.114 99 M CB -0.032 32.418 32.600 -0.249 0.000 1.361 99 M HN 0.063 nan 8.290 nan 0.000 0.408 100 M N 0.076 119.625 119.600 -0.085 0.000 2.229 100 M HA -0.146 4.332 4.480 -0.002 0.000 0.264 100 M C 1.526 177.790 176.300 -0.061 0.000 1.063 100 M CA 1.333 56.586 55.300 -0.078 0.000 1.114 100 M CB -1.624 30.940 32.600 -0.061 0.000 1.387 100 M HN 0.249 nan 8.290 nan 0.000 0.420 101 D N 0.590 120.958 120.400 -0.054 0.000 2.149 101 D HA -0.135 4.503 4.640 -0.002 0.000 0.198 101 D C 2.013 178.257 176.300 -0.093 0.000 0.990 101 D CA 1.147 55.109 54.000 -0.064 0.000 0.839 101 D CB -0.076 40.686 40.800 -0.062 0.000 0.948 101 D HN 0.381 nan 8.370 nan 0.000 0.460 102 K N 0.184 120.528 120.400 -0.095 0.000 2.097 102 K HA -0.045 4.274 4.320 -0.002 0.000 0.205 102 K C 2.171 178.719 176.600 -0.086 0.000 1.050 102 K CA 0.439 56.664 56.287 -0.104 0.000 0.938 102 K CB 0.002 32.443 32.500 -0.099 0.000 0.718 102 K HN -0.011 nan 8.250 nan 0.000 0.442 103 V N 2.234 122.098 119.914 -0.083 0.000 2.343 103 V HA -0.253 3.865 4.120 -0.002 0.000 0.247 103 V C 1.605 177.679 176.094 -0.033 0.000 1.051 103 V CA 1.895 64.157 62.300 -0.063 0.000 1.036 103 V CB -0.428 31.348 31.823 -0.078 0.000 0.654 103 V HN 0.292 nan 8.190 nan 0.000 0.451 104 D N -0.105 120.275 120.400 -0.034 0.000 2.123 104 D HA -0.175 4.464 4.640 -0.002 0.000 0.196 104 D C 2.197 178.512 176.300 0.025 0.000 0.992 104 D CA 1.344 55.343 54.000 -0.003 0.000 0.833 104 D CB -0.227 40.570 40.800 -0.003 0.000 0.954 104 D HN 0.561 nan 8.370 nan 0.000 0.455 105 E N 0.684 120.867 120.200 -0.029 0.000 2.085 105 E HA -0.147 4.201 4.350 -0.002 0.000 0.194 105 E C 2.128 178.793 176.600 0.108 0.000 0.994 105 E CA 1.067 57.462 56.400 -0.007 0.000 0.801 105 E CB -0.085 29.441 29.700 -0.289 0.000 0.743 105 E HN 0.208 nan 8.360 nan 0.000 0.453 106 A N 1.224 124.067 122.820 0.038 0.000 1.930 106 A HA -0.153 4.166 4.320 -0.002 0.000 0.217 106 A C 2.139 179.757 177.584 0.056 0.000 1.175 106 A CA 0.880 52.946 52.037 0.049 0.000 0.627 106 A CB -0.420 18.592 19.000 0.021 0.000 0.815 106 A HN 0.153 nan 8.150 nan 0.000 0.443 107 L N -0.023 121.228 121.223 0.047 0.000 2.046 107 L HA -0.176 4.162 4.340 -0.002 0.000 0.208 107 L C 2.506 179.410 176.870 0.057 0.000 1.077 107 L CA 2.106 56.971 54.840 0.042 0.000 0.747 107 L CB -0.973 41.105 42.059 0.031 0.000 0.896 107 L HN 0.506 nan 8.230 nan 0.000 0.432 108 Q N -0.916 118.942 119.800 0.096 0.000 2.084 108 Q HA -0.196 4.142 4.340 -0.002 0.000 0.202 108 Q C 2.274 178.312 176.000 0.063 0.000 0.978 108 Q CA 1.878 57.741 55.803 0.100 0.000 0.844 108 Q CB -0.157 28.699 28.738 0.197 0.000 0.898 108 Q HN 0.524 nan 8.270 nan 0.000 0.426 109 I N 0.043 120.671 120.570 0.096 0.000 2.179 109 I HA -0.291 3.877 4.170 -0.002 0.000 0.242 109 I C 2.612 178.741 176.117 0.019 0.000 1.088 109 I CA 1.128 62.458 61.300 0.051 0.000 1.357 109 I CB -0.386 37.662 38.000 0.081 0.000 1.051 109 I HN 0.181 nan 8.210 nan 0.000 0.409 110 S N 0.938 116.654 115.700 0.026 0.000 2.382 110 S HA -0.082 4.386 4.470 -0.002 0.000 0.228 110 S C 1.672 176.277 174.600 0.008 0.000 1.027 110 S CA 1.233 59.442 58.200 0.014 0.000 0.991 110 S CB -0.189 63.025 63.200 0.022 0.000 0.823 110 S HN 0.403 nan 8.310 nan 0.000 0.469 111 L N 1.115 122.345 121.223 0.011 0.000 2.818 111 L HA 0.476 4.814 4.340 -0.002 0.000 0.243 111 L C 0.883 177.750 176.870 -0.005 0.000 1.185 111 L CA 0.160 55.002 54.840 0.005 0.000 0.988 111 L CB -0.143 41.922 42.059 0.010 0.000 1.292 111 L HN 0.364 nan 8.230 nan 0.000 0.519 112 A N 0.975 123.787 122.820 -0.014 0.000 2.610 112 A HA -0.198 4.120 4.320 -0.002 0.000 0.299 112 A C 0.473 178.034 177.584 -0.038 0.000 1.487 112 A CA 0.866 52.884 52.037 -0.033 0.000 0.743 112 A CB -2.010 16.972 19.000 -0.029 0.000 1.070 112 A HN 0.466 nan 8.150 nan 0.000 0.439 113 L N -0.470 120.733 121.223 -0.035 0.000 3.218 113 L HA 0.351 4.689 4.340 -0.002 0.000 0.279 113 L C 0.430 177.258 176.870 -0.069 0.000 1.287 113 L CA -0.528 54.292 54.840 -0.033 0.000 1.024 113 L CB 0.256 42.316 42.059 0.002 0.000 1.409 113 L HN 0.542 nan 8.230 nan 0.000 0.580 114 I N 1.939 122.411 120.570 -0.163 0.000 2.668 114 I HA -0.079 4.089 4.170 -0.002 0.000 0.285 114 I C 0.637 176.543 176.117 -0.352 0.000 1.168 114 I CA 0.510 61.564 61.300 -0.409 0.000 1.424 114 I CB 0.589 38.226 38.000 -0.605 0.000 1.377 114 I HN 0.312 nan 8.210 nan 0.000 0.560 115 D N 5.535 125.758 120.400 -0.295 0.000 2.540 115 D HA 0.087 4.726 4.640 -0.002 0.000 0.229 115 D C -0.243 176.037 176.300 -0.033 0.000 1.250 115 D CA -0.270 53.664 54.000 -0.110 0.000 0.817 115 D CB -0.077 40.730 40.800 0.011 0.000 1.060 115 D HN 0.280 nan 8.370 nan 0.000 0.508 116 F N 0.000 119.948 119.950 -0.003 0.000 2.286 116 F HA 0.000 4.527 4.527 -0.001 0.000 0.279 116 F CA 0.000 57.998 58.000 -0.003 0.000 1.383 116 F CB 0.000 38.998 39.000 -0.003 0.000 1.145 116 F HN 0.000 nan 8.300 nan 0.000 0.574