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 1vyo_1_B DATA FIRST_RESID 2 DATA SEQUENCE RKcSLTGKWT NDLGSNMTIG AVNSRGEFTG TYITAVTATS NEIKESPLHG DATA SEQUENCE TQNTINKRTQ PTFGFTVNWK FSESTTVFTG QcFIDRNGKE VLKTMWLLRS DATA SEQUENCE SVNDIGDDWK ATRVGINIFT RL 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 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.324 176.300 0.040 0.000 0.893 2 R CA 0.000 56.120 56.100 0.034 0.000 0.921 2 R CB 0.000 30.324 30.300 0.040 0.000 0.687 3 K N 1.039 121.461 120.400 0.036 0.000 2.203 3 K HA 0.450 4.751 4.320 -0.033 0.000 0.251 3 K C -0.562 176.068 176.600 0.050 0.000 0.944 3 K CA -0.669 55.640 56.287 0.038 0.000 0.829 3 K CB 2.587 35.103 32.500 0.026 0.000 1.125 3 K HN 0.442 nan 8.250 nan 0.000 0.430 4 c N 1.880 120.514 118.600 0.056 0.000 2.347 4 c HA 0.422 4.972 4.570 -0.033 0.000 0.353 4 c C 0.351 174.469 174.090 0.046 0.000 1.273 4 c CA -0.074 56.302 56.329 0.078 0.000 1.861 4 c CB -0.066 42.497 42.510 0.089 0.000 2.420 4 c HN 0.780 nan 8.230 nan 0.000 0.542 5 S N 4.676 120.418 115.700 0.069 0.000 2.482 5 S HA 0.513 4.963 4.470 -0.033 0.000 0.303 5 S C 0.622 175.263 174.600 0.067 0.000 1.091 5 S CA -0.769 57.446 58.200 0.026 0.000 1.057 5 S CB 1.046 64.254 63.200 0.013 0.000 1.031 5 S HN 0.797 nan 8.310 nan 0.000 0.485 6 L N 2.912 124.060 121.223 -0.125 0.000 2.217 6 L HA 0.058 4.378 4.340 -0.033 0.000 0.211 6 L C 1.126 177.971 176.870 -0.043 0.000 1.107 6 L CA 0.531 55.199 54.840 -0.287 0.000 0.783 6 L CB -0.574 41.010 42.059 -0.790 0.000 0.919 6 L HN 0.602 nan 8.230 nan 0.000 0.442 7 T N 0.749 115.256 114.554 -0.078 0.000 2.902 7 T HA 0.406 4.736 4.350 -0.033 0.000 0.301 7 T C 0.519 175.197 174.700 -0.036 0.000 1.012 7 T CA 0.759 62.818 62.100 -0.067 0.000 1.151 7 T CB 0.805 69.629 68.868 -0.074 0.000 0.946 7 T HN 0.599 nan 8.240 nan 0.000 0.542 8 G N 2.759 111.513 108.800 -0.077 0.000 2.298 8 G HA2 0.052 3.993 3.960 -0.033 0.000 0.309 8 G HA3 0.052 3.993 3.960 -0.033 0.000 0.309 8 G C -1.652 173.088 174.900 -0.266 0.000 1.279 8 G CA -1.063 43.907 45.100 -0.216 0.000 1.042 8 G HN 0.663 nan 8.290 nan 0.000 0.480 9 K N -0.522 119.621 120.400 -0.429 0.000 2.182 9 K HA 0.616 4.917 4.320 -0.033 0.000 0.262 9 K C -1.315 174.971 176.600 -0.524 0.000 0.957 9 K CA -0.359 55.739 56.287 -0.316 0.000 0.842 9 K CB 1.900 34.281 32.500 -0.198 0.000 1.099 9 K HN 0.467 nan 8.250 nan 0.000 0.438 10 W N 0.179 121.430 121.300 -0.082 0.000 2.950 10 W HA 0.415 5.060 4.660 -0.025 0.000 0.340 10 W C -0.081 176.481 176.519 0.072 0.000 1.139 10 W CA -0.645 56.705 57.345 0.007 0.000 1.188 10 W CB 2.202 31.654 29.460 -0.014 0.000 1.426 10 W HN 0.344 nan 8.180 nan 0.000 0.531 11 T N 1.762 116.545 114.554 0.382 0.000 2.903 11 T HA 0.489 4.819 4.350 -0.033 0.000 0.299 11 T C -0.730 174.082 174.700 0.188 0.000 1.093 11 T CA -0.579 61.656 62.100 0.225 0.000 1.002 11 T CB 0.814 69.740 68.868 0.097 0.000 1.127 11 T HN 0.514 nan 8.240 nan 0.000 0.488 12 N N 1.144 119.833 118.700 -0.017 0.000 2.619 12 N HA 0.340 5.061 4.740 -0.033 0.000 0.294 12 N C 0.676 176.124 175.510 -0.103 0.000 1.279 12 N CA -0.591 52.303 53.050 -0.260 0.000 0.867 12 N CB 0.589 38.532 38.487 -0.907 0.000 1.329 12 N HN 0.649 nan 8.380 nan 0.000 0.557 13 D N -0.577 119.763 120.400 -0.099 0.000 2.348 13 D HA -0.087 4.533 4.640 -0.033 0.000 0.216 13 D C 0.945 177.252 176.300 0.011 0.000 0.970 13 D CA 0.653 54.646 54.000 -0.013 0.000 0.889 13 D CB 0.001 40.810 40.800 0.014 0.000 0.912 13 D HN 0.479 nan 8.370 nan 0.000 0.524 14 L N -0.417 120.812 121.223 0.010 0.000 2.607 14 L HA 0.303 4.623 4.340 -0.033 0.000 0.228 14 L C 1.666 178.553 176.870 0.028 0.000 1.123 14 L CA 0.363 55.225 54.840 0.037 0.000 0.890 14 L CB 0.262 42.362 42.059 0.069 0.000 1.103 14 L HN 0.238 nan 8.230 nan 0.000 0.468 15 G N -0.596 108.212 108.800 0.014 0.000 2.195 15 G HA2 -0.269 3.671 3.960 -0.033 0.000 0.246 15 G HA3 -0.269 3.671 3.960 -0.033 0.000 0.246 15 G C 0.371 175.279 174.900 0.015 0.000 0.984 15 G CA 0.249 45.358 45.100 0.014 0.000 0.633 15 G HN 0.321 nan 8.290 nan 0.000 0.525 16 S N 0.330 116.044 115.700 0.023 0.000 2.585 16 S HA 0.481 4.932 4.470 -0.033 0.000 0.273 16 S C 0.360 174.931 174.600 -0.048 0.000 1.339 16 S CA -0.017 58.186 58.200 0.005 0.000 1.028 16 S CB 0.987 64.240 63.200 0.089 0.000 0.906 16 S HN 0.549 nan 8.310 nan 0.000 0.528 17 N N 0.724 119.348 118.700 -0.125 0.000 2.328 17 N HA 0.729 5.449 4.740 -0.033 0.000 0.299 17 N C -0.838 174.521 175.510 -0.252 0.000 1.179 17 N CA -0.675 52.323 53.050 -0.087 0.000 0.793 17 N CB 1.500 39.958 38.487 -0.049 0.000 1.366 17 N HN 0.620 nan 8.380 nan 0.000 0.493 18 M N -1.187 118.339 119.600 -0.124 0.000 2.520 18 M HA 0.522 4.983 4.480 -0.033 0.000 0.283 18 M C -1.688 174.576 176.300 -0.059 0.000 1.237 18 M CA -0.579 54.608 55.300 -0.188 0.000 0.885 18 M CB 2.293 34.694 32.600 -0.332 0.000 1.727 18 M HN 0.151 nan 8.290 nan 0.000 0.468 19 T N 3.024 117.523 114.554 -0.090 0.000 2.807 19 T HA 0.719 5.049 4.350 -0.033 0.000 0.279 19 T C -0.683 173.949 174.700 -0.114 0.000 0.993 19 T CA -0.470 61.587 62.100 -0.071 0.000 0.970 19 T CB 1.121 69.947 68.868 -0.070 0.000 0.950 19 T HN 0.568 nan 8.240 nan 0.000 0.441 20 I N 2.125 122.631 120.570 -0.107 0.000 2.474 20 I HA 0.559 4.709 4.170 -0.033 0.000 0.294 20 I C 1.017 177.065 176.117 -0.115 0.000 1.005 20 I CA -0.810 60.381 61.300 -0.180 0.000 1.113 20 I CB 1.950 39.715 38.000 -0.391 0.000 1.289 20 I HN 0.715 nan 8.210 nan 0.000 0.436 21 G N 3.292 112.050 108.800 -0.069 0.000 2.510 21 G HA2 0.611 4.551 3.960 -0.033 0.000 0.280 21 G HA3 0.611 4.551 3.960 -0.033 0.000 0.280 21 G C -0.204 174.680 174.900 -0.026 0.000 1.386 21 G CA -0.503 44.576 45.100 -0.035 0.000 1.047 21 G HN 0.757 nan 8.290 nan 0.000 0.527 22 A N -1.413 121.406 122.820 -0.002 0.000 2.498 22 A HA 0.451 4.752 4.320 -0.033 0.000 0.239 22 A C 0.057 177.672 177.584 0.052 0.000 1.068 22 A CA -0.100 51.941 52.037 0.007 0.000 0.766 22 A CB 0.306 19.311 19.000 0.008 0.000 1.003 22 A HN 0.747 nan 8.150 nan 0.000 0.497 23 V N 4.453 124.395 119.914 0.047 0.000 2.383 23 V HA 0.192 4.293 4.120 -0.033 0.000 0.275 23 V C 0.464 176.602 176.094 0.074 0.000 1.036 23 V CA -0.679 61.684 62.300 0.105 0.000 0.889 23 V CB 0.589 32.462 31.823 0.083 0.000 0.985 23 V HN 1.086 nan 8.190 nan 0.000 0.459 24 N N 3.750 122.497 118.700 0.079 0.000 2.366 24 N HA 0.090 4.811 4.740 -0.033 0.000 0.277 24 N C 1.359 176.896 175.510 0.045 0.000 1.275 24 N CA 0.017 53.097 53.050 0.049 0.000 0.964 24 N CB 0.321 38.831 38.487 0.039 0.000 1.167 24 N HN 0.486 nan 8.380 nan 0.000 0.568 25 S N -1.096 114.623 115.700 0.031 0.000 2.447 25 S HA -0.042 4.408 4.470 -0.033 0.000 0.233 25 S C 1.290 175.907 174.600 0.029 0.000 1.006 25 S CA 0.398 58.614 58.200 0.027 0.000 0.957 25 S CB -0.351 62.861 63.200 0.019 0.000 0.773 25 S HN 0.599 nan 8.310 nan 0.000 0.507 26 R N 0.737 121.254 120.500 0.028 0.000 2.320 26 R HA 0.285 4.605 4.340 -0.033 0.000 0.211 26 R C 1.497 177.819 176.300 0.037 0.000 0.931 26 R CA 0.398 56.513 56.100 0.025 0.000 1.071 26 R CB -0.172 30.135 30.300 0.013 0.000 1.025 26 R HN 0.589 nan 8.270 nan 0.000 0.495 27 G N 1.276 110.112 108.800 0.059 0.000 2.179 27 G HA2 -0.301 3.639 3.960 -0.033 0.000 0.260 27 G HA3 -0.301 3.639 3.960 -0.033 0.000 0.260 27 G C -0.211 174.762 174.900 0.121 0.000 0.977 27 G CA -0.074 45.086 45.100 0.100 0.000 0.641 27 G HN 0.409 nan 8.290 nan 0.000 0.533 28 E N -0.262 119.974 120.200 0.060 0.000 2.343 28 E HA 0.609 4.939 4.350 -0.033 0.000 0.269 28 E C 0.053 176.703 176.600 0.084 0.000 1.047 28 E CA -0.123 56.266 56.400 -0.019 0.000 0.874 28 E CB 0.645 30.326 29.700 -0.031 0.000 1.033 28 E HN 0.659 nan 8.360 nan 0.000 0.409 29 F N -1.628 118.330 119.950 0.013 0.000 2.645 29 F HA 0.649 5.154 4.527 -0.036 0.000 0.310 29 F C -0.781 175.002 175.800 -0.029 0.000 1.102 29 F CA -0.911 57.074 58.000 -0.026 0.000 0.952 29 F CB 1.404 40.359 39.000 -0.075 0.000 1.326 29 F HN 0.139 nan 8.300 nan 0.000 0.456 30 T N 0.249 114.908 114.554 0.174 0.000 2.916 30 T HA 0.906 5.236 4.350 -0.033 0.000 0.292 30 T C -0.378 174.315 174.700 -0.011 0.000 1.064 30 T CA -0.404 61.694 62.100 -0.003 0.000 1.011 30 T CB 1.818 70.677 68.868 -0.015 0.000 1.152 30 T HN 1.262 nan 8.240 nan 0.000 0.510 31 G N 0.080 108.787 108.800 -0.156 0.000 2.554 31 G HA2 0.605 4.545 3.960 -0.033 0.000 0.306 31 G HA3 0.605 4.545 3.960 -0.033 0.000 0.306 31 G C -1.618 173.185 174.900 -0.162 0.000 1.320 31 G CA -0.560 44.452 45.100 -0.148 0.000 0.800 31 G HN 0.726 nan 8.290 nan 0.000 0.481 32 T N -0.187 114.299 114.554 -0.114 0.000 2.886 32 T HA 0.534 4.864 4.350 -0.033 0.000 0.292 32 T C -1.848 172.851 174.700 -0.002 0.000 1.012 32 T CA -0.201 61.870 62.100 -0.048 0.000 0.982 32 T CB 1.795 70.649 68.868 -0.024 0.000 1.018 32 T HN 0.458 nan 8.240 nan 0.000 0.451 33 Y N 2.787 123.054 120.300 -0.054 0.000 2.328 33 Y HA 0.658 5.188 4.550 -0.032 0.000 0.333 33 Y C -0.857 175.135 175.900 0.154 0.000 0.958 33 Y CA -0.932 57.184 58.100 0.027 0.000 1.167 33 Y CB 0.666 39.117 38.460 -0.014 0.000 1.151 33 Y HN 0.552 nan 8.280 nan 0.000 0.470 34 I N 5.510 126.088 120.570 0.014 0.000 2.355 34 I HA 0.352 4.502 4.170 -0.033 0.000 0.288 34 I C -0.288 175.884 176.117 0.091 0.000 0.999 34 I CA -0.336 61.013 61.300 0.081 0.000 1.163 34 I CB 1.831 39.831 38.000 -0.000 0.000 1.316 34 I HN 0.537 nan 8.210 nan 0.000 0.454 35 T N 3.683 118.350 114.554 0.189 0.000 2.909 35 T HA 0.596 4.926 4.350 -0.033 0.000 0.299 35 T C 0.565 175.285 174.700 0.033 0.000 1.073 35 T CA -0.078 62.118 62.100 0.160 0.000 0.999 35 T CB 1.841 70.915 68.868 0.343 0.000 1.098 35 T HN 0.610 nan 8.240 nan 0.000 0.477 36 A N 3.011 125.832 122.820 0.003 0.000 1.903 36 A HA 0.344 4.644 4.320 -0.033 0.000 0.213 36 A C 1.064 178.588 177.584 -0.100 0.000 1.185 36 A CA 1.255 53.263 52.037 -0.047 0.000 0.628 36 A CB -0.743 18.240 19.000 -0.027 0.000 0.830 36 A HN 1.047 nan 8.150 nan 0.000 0.446 37 V N -2.345 117.581 119.914 0.020 0.000 2.834 37 V HA 0.626 4.726 4.120 -0.033 0.000 0.301 37 V C 0.018 176.068 176.094 -0.073 0.000 1.066 37 V CA 0.212 62.498 62.300 -0.024 0.000 1.052 37 V CB 1.060 32.879 31.823 -0.007 0.000 1.021 37 V HN 0.350 nan 8.190 nan 0.000 0.480 38 T N 1.593 116.097 114.554 -0.083 0.000 2.923 38 T HA 0.666 4.996 4.350 -0.033 0.000 0.311 38 T C 0.567 175.219 174.700 -0.079 0.000 1.183 38 T CA 0.127 62.167 62.100 -0.100 0.000 1.020 38 T CB 1.776 70.626 68.868 -0.030 0.000 1.165 38 T HN 1.343 nan 8.240 nan 0.000 0.482 39 A N 2.480 125.239 122.820 -0.102 0.000 2.067 39 A HA 0.286 4.586 4.320 -0.033 0.000 0.217 39 A C 1.377 178.933 177.584 -0.047 0.000 1.156 39 A CA 1.350 53.346 52.037 -0.068 0.000 0.683 39 A CB -0.778 18.174 19.000 -0.080 0.000 0.808 39 A HN 1.022 nan 8.150 nan 0.000 0.455 40 T N -1.674 112.858 114.554 -0.038 0.000 2.862 40 T HA 0.510 4.841 4.350 -0.033 0.000 0.276 40 T C 0.206 174.903 174.700 -0.004 0.000 0.974 40 T CA 0.063 62.156 62.100 -0.012 0.000 0.966 40 T CB 1.205 70.080 68.868 0.012 0.000 1.072 40 T HN 0.498 nan 8.240 nan 0.000 0.538 41 S N 1.166 116.866 115.700 0.000 0.000 2.489 41 S HA 0.648 5.098 4.470 -0.033 0.000 0.291 41 S C -0.473 174.129 174.600 0.003 0.000 1.151 41 S CA -0.780 57.417 58.200 -0.005 0.000 1.082 41 S CB 0.811 64.007 63.200 -0.006 0.000 1.019 41 S HN 0.975 nan 8.310 nan 0.000 0.492 42 N N 0.568 119.236 118.700 -0.053 0.000 3.204 42 N HA 0.543 5.263 4.740 -0.033 0.000 0.285 42 N C -0.482 174.988 175.510 -0.067 0.000 1.536 42 N CA 0.131 53.139 53.050 -0.070 0.000 0.832 42 N CB 1.122 39.578 38.487 -0.052 0.000 1.645 42 N HN 0.875 nan 8.380 nan 0.000 0.586 43 E N -1.177 118.981 120.200 -0.070 0.000 2.636 43 E HA -0.146 4.184 4.350 -0.033 0.000 0.250 43 E C -1.192 175.364 176.600 -0.074 0.000 1.288 43 E CA 1.342 57.708 56.400 -0.057 0.000 1.468 43 E CB -1.579 28.098 29.700 -0.040 0.000 1.997 43 E HN 0.617 nan 8.360 nan 0.000 0.592 44 I N -0.677 119.860 120.570 -0.055 0.000 2.460 44 I HA 0.767 4.917 4.170 -0.033 0.000 0.298 44 I C -0.269 175.818 176.117 -0.049 0.000 0.989 44 I CA -0.810 60.461 61.300 -0.047 0.000 1.173 44 I CB 1.755 39.745 38.000 -0.016 0.000 1.338 44 I HN 0.158 nan 8.210 nan 0.000 0.456 45 K N 4.089 124.463 120.400 -0.044 0.000 2.371 45 K HA 0.468 4.769 4.320 -0.033 0.000 0.251 45 K C -1.348 175.351 176.600 0.164 0.000 0.934 45 K CA -0.562 55.733 56.287 0.013 0.000 0.798 45 K CB 2.426 34.826 32.500 -0.166 0.000 1.204 45 K HN 0.792 nan 8.250 nan 0.000 0.427 46 E N 0.795 121.111 120.200 0.194 0.000 2.195 46 E HA 0.470 4.800 4.350 -0.033 0.000 0.271 46 E C -1.067 175.699 176.600 0.276 0.000 0.923 46 E CA -0.424 56.107 56.400 0.217 0.000 0.790 46 E CB 1.389 31.161 29.700 0.121 0.000 1.155 46 E HN 0.453 nan 8.360 nan 0.000 0.402 47 S N 3.698 119.563 115.700 0.275 0.000 2.549 47 S HA 0.535 4.986 4.470 -0.033 0.000 0.280 47 S C -2.693 171.932 174.600 0.041 0.000 1.109 47 S CA -1.229 57.081 58.200 0.182 0.000 0.905 47 S CB 1.968 65.297 63.200 0.216 0.000 1.081 47 S HN 0.457 nan 8.310 nan 0.000 0.477 48 P HA 0.493 nan 4.420 nan 0.000 0.277 48 P C -1.276 175.893 177.300 -0.218 0.000 1.240 48 P CA -0.630 62.396 63.100 -0.124 0.000 0.798 48 P CB 0.380 32.035 31.700 -0.075 0.000 0.979 49 L N 0.298 121.314 121.223 -0.346 0.000 2.354 49 L HA 0.799 5.120 4.340 -0.033 0.000 0.264 49 L C -0.954 175.573 176.870 -0.572 0.000 1.008 49 L CA -0.704 53.956 54.840 -0.301 0.000 0.819 49 L CB 1.934 43.871 42.059 -0.203 0.000 1.339 49 L HN 0.314 nan 8.230 nan 0.000 0.420 50 H N 0.412 119.461 119.070 -0.034 0.000 2.954 50 H HA 0.900 5.436 4.556 -0.034 0.000 0.361 50 H C -0.125 175.072 175.328 -0.218 0.000 1.122 50 H CA -0.153 55.812 56.048 -0.138 0.000 1.217 50 H CB 2.172 31.866 29.762 -0.113 0.000 1.776 50 H HN 1.118 nan 8.280 nan 0.000 0.533 51 G N 0.155 108.604 108.800 -0.583 0.000 2.650 51 G HA2 0.571 4.512 3.960 -0.033 0.000 0.310 51 G HA3 0.571 4.512 3.960 -0.033 0.000 0.310 51 G C -1.216 173.097 174.900 -0.979 0.000 1.270 51 G CA -0.380 44.340 45.100 -0.633 0.000 0.810 51 G HN 0.750 nan 8.290 nan 0.000 0.493 52 T N -2.359 111.924 114.554 -0.453 0.000 2.903 52 T HA 0.678 5.008 4.350 -0.033 0.000 0.299 52 T C -0.839 174.071 174.700 0.351 0.000 1.093 52 T CA -0.615 61.426 62.100 -0.099 0.000 1.002 52 T CB 2.268 71.126 68.868 -0.018 0.000 1.127 52 T HN 0.686 nan 8.240 nan 0.000 0.488 53 Q N 1.786 121.829 119.800 0.405 0.000 2.256 53 Q HA 0.263 4.583 4.340 -0.033 0.000 0.257 53 Q C -0.537 175.573 176.000 0.184 0.000 0.936 53 Q CA -0.767 55.240 55.803 0.339 0.000 0.903 53 Q CB 1.090 29.983 28.738 0.259 0.000 1.263 53 Q HN 0.735 nan 8.270 nan 0.000 0.440 54 N N 1.953 120.740 118.700 0.145 0.000 2.475 54 N HA 0.005 4.725 4.740 -0.033 0.000 0.267 54 N C 0.021 175.572 175.510 0.067 0.000 1.169 54 N CA 0.550 53.649 53.050 0.082 0.000 0.947 54 N CB 1.114 39.634 38.487 0.055 0.000 1.061 54 N HN 0.754 nan 8.380 nan 0.000 0.466 55 T N 0.726 115.311 114.554 0.052 0.000 3.085 55 T HA 0.229 4.559 4.350 -0.033 0.000 0.264 55 T C 0.966 175.684 174.700 0.030 0.000 1.019 55 T CA -0.445 61.680 62.100 0.042 0.000 0.910 55 T CB 0.091 68.984 68.868 0.041 0.000 1.059 55 T HN 0.297 nan 8.240 nan 0.000 0.542 56 I N 3.660 124.246 120.570 0.026 0.000 2.683 56 I HA 0.148 4.299 4.170 -0.033 0.000 0.286 56 I C 0.522 176.650 176.117 0.018 0.000 1.175 56 I CA 0.251 61.563 61.300 0.019 0.000 1.429 56 I CB -0.732 37.278 38.000 0.016 0.000 1.371 56 I HN 0.345 nan 8.210 nan 0.000 0.569 57 N N 4.348 123.058 118.700 0.017 0.000 2.778 57 N HA -0.244 4.477 4.740 -0.033 0.000 0.249 57 N C 0.127 175.648 175.510 0.018 0.000 1.069 57 N CA 0.978 54.038 53.050 0.016 0.000 0.831 57 N CB -1.179 37.317 38.487 0.016 0.000 1.142 57 N HN 0.667 nan 8.380 nan 0.000 0.573 58 K N -0.528 119.884 120.400 0.020 0.000 3.311 58 K HA -0.266 4.034 4.320 -0.033 0.000 0.270 58 K C -0.215 176.398 176.600 0.021 0.000 0.927 58 K CA 0.761 57.060 56.287 0.021 0.000 0.706 58 K CB -0.521 31.991 32.500 0.019 0.000 1.418 58 K HN 0.256 nan 8.250 nan 0.000 0.459 59 R N 0.107 120.619 120.500 0.020 0.000 2.623 59 R HA -0.017 4.304 4.340 -0.033 0.000 0.271 59 R C 1.833 178.144 176.300 0.018 0.000 1.043 59 R CA 0.740 56.850 56.100 0.018 0.000 1.083 59 R CB 0.075 30.381 30.300 0.011 0.000 0.974 59 R HN 0.473 nan 8.270 nan 0.000 0.436 60 T N -1.121 113.447 114.554 0.023 0.000 2.995 60 T HA -0.072 4.258 4.350 -0.033 0.000 0.269 60 T C 0.571 175.285 174.700 0.023 0.000 1.091 60 T CA 0.820 62.936 62.100 0.028 0.000 1.128 60 T CB 0.180 69.071 68.868 0.039 0.000 0.891 60 T HN 0.531 nan 8.240 nan 0.000 0.492 61 Q N 2.306 122.107 119.800 0.003 0.000 2.907 61 Q HA 0.330 4.651 4.340 -0.033 0.000 0.262 61 Q C -2.804 173.136 176.000 -0.100 0.000 0.997 61 Q CA -2.153 53.616 55.803 -0.057 0.000 0.797 61 Q CB 1.806 30.507 28.738 -0.062 0.000 1.228 61 Q HN 0.403 nan 8.270 nan 0.000 0.466 62 P HA 0.003 nan 4.420 nan 0.000 0.277 62 P C 0.116 177.431 177.300 0.025 0.000 1.240 62 P CA -0.056 63.048 63.100 0.005 0.000 0.798 62 P CB 1.132 32.864 31.700 0.053 0.000 0.979 63 T N -0.138 114.420 114.554 0.007 0.000 2.828 63 T HA 0.613 4.943 4.350 -0.033 0.000 0.290 63 T C -0.080 174.706 174.700 0.145 0.000 1.019 63 T CA -0.176 61.910 62.100 -0.024 0.000 1.031 63 T CB 0.031 68.847 68.868 -0.086 0.000 1.001 63 T HN 0.486 nan 8.240 nan 0.000 0.531 64 F N -2.508 117.462 119.950 0.032 0.000 2.773 64 F HA 0.793 5.311 4.527 -0.015 0.000 0.314 64 F C -0.612 175.267 175.800 0.131 0.000 1.160 64 F CA -1.034 57.041 58.000 0.125 0.000 0.920 64 F CB 1.049 40.157 39.000 0.181 0.000 1.323 64 F HN 0.979 nan 8.300 nan 0.000 0.457 65 G N 0.448 109.472 108.800 0.372 0.000 2.704 65 G HA2 0.742 4.683 3.960 -0.033 0.000 0.293 65 G HA3 0.742 4.683 3.960 -0.033 0.000 0.293 65 G C -2.221 172.934 174.900 0.425 0.000 1.421 65 G CA -0.750 44.482 45.100 0.220 0.000 0.870 65 G HN 1.369 nan 8.290 nan 0.000 0.492 66 F N -1.505 118.604 119.950 0.264 0.000 2.686 66 F HA 0.842 5.355 4.527 -0.022 0.000 0.311 66 F C -0.679 175.205 175.800 0.140 0.000 1.128 66 F CA -1.258 56.834 58.000 0.152 0.000 0.946 66 F CB 1.516 40.647 39.000 0.218 0.000 1.336 66 F HN 0.448 nan 8.300 nan 0.000 0.457 67 T N 2.000 116.732 114.554 0.297 0.000 2.807 67 T HA 0.593 4.923 4.350 -0.033 0.000 0.279 67 T C -0.932 173.839 174.700 0.118 0.000 0.993 67 T CA -0.620 61.565 62.100 0.142 0.000 0.970 67 T CB 1.647 70.555 68.868 0.067 0.000 0.950 67 T HN 0.581 nan 8.240 nan 0.000 0.441 68 V N 4.155 124.020 119.914 -0.082 0.000 2.364 68 V HA 0.324 4.424 4.120 -0.033 0.000 0.272 68 V C 0.454 176.168 176.094 -0.633 0.000 1.036 68 V CA -0.911 61.105 62.300 -0.472 0.000 0.880 68 V CB 0.957 32.167 31.823 -1.021 0.000 0.991 68 V HN 0.753 nan 8.190 nan 0.000 0.460 69 N N 5.406 123.876 118.700 -0.383 0.000 2.868 69 N HA 0.164 4.885 4.740 -0.033 0.000 0.252 69 N C -0.424 174.957 175.510 -0.214 0.000 1.130 69 N CA -0.529 52.387 53.050 -0.224 0.000 1.026 69 N CB 0.102 38.567 38.487 -0.036 0.000 1.335 69 N HN 0.603 nan 8.380 nan 0.000 0.516 70 W N 2.729 123.966 121.300 -0.105 0.000 2.295 70 W HA 0.058 4.695 4.660 -0.037 0.000 0.335 70 W C 1.362 177.751 176.519 -0.216 0.000 1.351 70 W CA -0.700 56.493 57.345 -0.253 0.000 1.273 70 W CB 0.657 29.801 29.460 -0.527 0.000 1.214 70 W HN 0.186 nan 8.180 nan 0.000 0.563 71 K N 2.870 123.355 120.400 0.141 0.000 2.358 71 K HA 0.094 4.395 4.320 -0.033 0.000 0.197 71 K C 0.617 177.327 176.600 0.183 0.000 1.025 71 K CA 0.153 56.531 56.287 0.151 0.000 1.104 71 K CB -0.176 32.443 32.500 0.198 0.000 0.855 71 K HN 0.608 nan 8.250 nan 0.000 0.531 72 F N -0.841 119.206 119.950 0.161 0.000 2.683 72 F HA 0.386 4.894 4.527 -0.033 0.000 0.306 72 F C 0.260 176.088 175.800 0.047 0.000 1.102 72 F CA -0.903 57.147 58.000 0.084 0.000 1.244 72 F CB 0.173 39.210 39.000 0.062 0.000 1.029 72 F HN -0.144 nan 8.300 nan 0.000 0.545 73 S N -0.932 114.619 115.700 -0.248 0.000 2.643 73 S HA 0.362 4.813 4.470 -0.033 0.000 0.270 73 S C -0.158 174.385 174.600 -0.095 0.000 1.166 73 S CA -0.753 57.345 58.200 -0.169 0.000 0.815 73 S CB 1.396 64.409 63.200 -0.312 0.000 1.139 73 S HN 0.216 nan 8.310 nan 0.000 0.472 74 E N 0.652 120.819 120.200 -0.054 0.000 2.489 74 E HA 0.218 4.548 4.350 -0.033 0.000 0.193 74 E C -0.008 176.593 176.600 0.001 0.000 1.057 74 E CA -0.011 56.379 56.400 -0.018 0.000 0.866 74 E CB 0.351 30.043 29.700 -0.013 0.000 0.916 74 E HN 0.508 nan 8.360 nan 0.000 0.500 75 S N 0.324 116.024 115.700 0.000 0.000 2.645 75 S HA 0.333 4.783 4.470 -0.033 0.000 0.266 75 S C 0.166 174.909 174.600 0.237 0.000 1.258 75 S CA -0.360 57.881 58.200 0.068 0.000 0.990 75 S CB 1.583 64.773 63.200 -0.016 0.000 0.967 75 S HN -0.048 nan 8.310 nan 0.000 0.556 76 T N 1.638 116.318 114.554 0.209 0.000 2.912 76 T HA 0.561 4.891 4.350 -0.033 0.000 0.299 76 T C -0.775 174.034 174.700 0.182 0.000 1.052 76 T CA -0.529 61.660 62.100 0.148 0.000 0.996 76 T CB 1.767 70.656 68.868 0.035 0.000 1.070 76 T HN 0.510 nan 8.240 nan 0.000 0.465 77 T N 2.231 116.854 114.554 0.115 0.000 2.863 77 T HA 0.692 5.023 4.350 -0.033 0.000 0.285 77 T C -0.187 174.495 174.700 -0.030 0.000 1.009 77 T CA -0.702 61.447 62.100 0.081 0.000 0.989 77 T CB 1.334 70.315 68.868 0.188 0.000 1.004 77 T HN 0.605 nan 8.240 nan 0.000 0.455 78 V N 0.372 120.244 119.914 -0.070 0.000 2.715 78 V HA 0.876 4.976 4.120 -0.033 0.000 0.310 78 V C -1.330 174.636 176.094 -0.212 0.000 1.054 78 V CA -1.034 61.222 62.300 -0.073 0.000 0.928 78 V CB 1.243 33.038 31.823 -0.047 0.000 1.007 78 V HN 0.721 nan 8.190 nan 0.000 0.437 79 F N 1.261 120.987 119.950 -0.374 0.000 2.532 79 F HA 0.825 5.334 4.527 -0.030 0.000 0.321 79 F C 0.382 175.949 175.800 -0.389 0.000 1.089 79 F CA -0.344 57.420 58.000 -0.393 0.000 0.926 79 F CB 2.454 40.932 39.000 -0.870 0.000 1.168 79 F HN 0.796 nan 8.300 nan 0.000 0.459 80 T N 0.914 115.405 114.554 -0.105 0.000 2.900 80 T HA 0.834 5.165 4.350 -0.033 0.000 0.303 80 T C -0.499 173.975 174.700 -0.376 0.000 1.142 80 T CA -0.125 61.802 62.100 -0.288 0.000 1.007 80 T CB 1.586 70.336 68.868 -0.196 0.000 1.156 80 T HN 1.050 nan 8.240 nan 0.000 0.490 81 G N 1.669 109.993 108.800 -0.793 0.000 2.364 81 G HA2 0.501 4.441 3.960 -0.033 0.000 0.286 81 G HA3 0.501 4.441 3.960 -0.033 0.000 0.286 81 G C -1.925 172.542 174.900 -0.721 0.000 1.241 81 G CA -0.511 44.247 45.100 -0.570 0.000 0.887 81 G HN 0.801 nan 8.290 nan 0.000 0.484 82 Q N -1.284 118.348 119.800 -0.280 0.000 2.372 82 Q HA 0.527 4.847 4.340 -0.033 0.000 0.273 82 Q C -1.291 174.672 176.000 -0.061 0.000 1.078 82 Q CA -0.717 54.928 55.803 -0.264 0.000 0.806 82 Q CB 2.527 30.882 28.738 -0.640 0.000 1.332 82 Q HN 0.744 nan 8.270 nan 0.000 0.435 83 c N 5.323 123.915 118.600 -0.014 0.000 2.227 83 c HA 0.532 5.082 4.570 -0.033 0.000 0.333 83 c C -0.815 173.207 174.090 -0.113 0.000 1.145 83 c CA -0.395 55.925 56.329 -0.014 0.000 1.643 83 c CB -1.683 40.801 42.510 -0.043 0.000 2.185 83 c HN 0.694 nan 8.230 nan 0.000 0.497 84 F N 5.259 125.287 119.950 0.130 0.000 2.403 84 F HA 0.578 5.079 4.527 -0.043 0.000 0.326 84 F C 0.646 176.511 175.800 0.109 0.000 1.081 84 F CA -0.941 57.124 58.000 0.109 0.000 1.041 84 F CB 0.874 39.935 39.000 0.101 0.000 1.234 84 F HN 0.217 nan 8.300 nan 0.000 0.503 85 I N 2.138 122.900 120.570 0.320 0.000 2.297 85 I HA 0.127 4.278 4.170 -0.033 0.000 0.291 85 I C 0.079 176.308 176.117 0.187 0.000 1.033 85 I CA -0.391 61.035 61.300 0.211 0.000 1.253 85 I CB 0.288 38.375 38.000 0.145 0.000 1.396 85 I HN 0.524 nan 8.210 nan 0.000 0.476 86 D N 5.086 125.575 120.400 0.149 0.000 2.384 86 D HA 0.162 4.782 4.640 -0.033 0.000 0.244 86 D C 1.380 177.712 176.300 0.054 0.000 1.251 86 D CA -0.213 53.834 54.000 0.079 0.000 0.961 86 D CB 1.166 42.012 40.800 0.077 0.000 1.116 86 D HN 0.350 nan 8.370 nan 0.000 0.484 87 R N 0.100 120.614 120.500 0.023 0.000 2.152 87 R HA -0.140 4.180 4.340 -0.033 0.000 0.232 87 R C 1.191 177.507 176.300 0.027 0.000 1.117 87 R CA 1.175 57.287 56.100 0.020 0.000 0.981 87 R CB -0.425 29.878 30.300 0.005 0.000 0.870 87 R HN 0.451 nan 8.270 nan 0.000 0.451 88 N N -0.201 118.517 118.700 0.031 0.000 2.461 88 N HA 0.012 4.732 4.740 -0.033 0.000 0.188 88 N C 1.009 176.541 175.510 0.037 0.000 1.134 88 N CA 0.883 53.952 53.050 0.031 0.000 0.878 88 N CB 0.457 38.962 38.487 0.029 0.000 0.972 88 N HN 0.274 nan 8.380 nan 0.000 0.456 89 G N -0.293 108.536 108.800 0.048 0.000 2.176 89 G HA2 -0.350 3.590 3.960 -0.033 0.000 0.253 89 G HA3 -0.350 3.590 3.960 -0.033 0.000 0.253 89 G C -0.086 174.852 174.900 0.064 0.000 0.979 89 G CA 0.338 45.469 45.100 0.052 0.000 0.641 89 G HN 0.652 nan 8.290 nan 0.000 0.530 90 K N 1.119 121.563 120.400 0.073 0.000 2.218 90 K HA 0.416 4.717 4.320 -0.033 0.000 0.276 90 K C 0.294 176.978 176.600 0.140 0.000 1.022 90 K CA -0.400 55.941 56.287 0.089 0.000 0.946 90 K CB 0.346 32.898 32.500 0.087 0.000 1.000 90 K HN 0.373 nan 8.250 nan 0.000 0.468 91 E N 1.794 122.092 120.200 0.163 0.000 2.316 91 E HA 0.130 4.460 4.350 -0.033 0.000 0.275 91 E C -1.126 175.698 176.600 0.373 0.000 1.029 91 E CA -0.312 56.247 56.400 0.266 0.000 0.871 91 E CB 1.628 31.511 29.700 0.305 0.000 1.022 91 E HN 0.186 nan 8.360 nan 0.000 0.418 92 V N 5.528 125.660 119.914 0.364 0.000 2.686 92 V HA 0.296 4.396 4.120 -0.033 0.000 0.306 92 V C -1.315 174.966 176.094 0.312 0.000 1.065 92 V CA -0.721 61.797 62.300 0.363 0.000 0.894 92 V CB 1.342 33.339 31.823 0.291 0.000 1.004 92 V HN 0.542 nan 8.190 nan 0.000 0.424 93 L N 7.107 128.460 121.223 0.216 0.000 2.261 93 L HA 0.551 4.871 4.340 -0.033 0.000 0.289 93 L C 0.177 177.295 176.870 0.412 0.000 1.059 93 L CA -0.398 54.573 54.840 0.217 0.000 0.816 93 L CB 0.830 42.839 42.059 -0.083 0.000 1.191 93 L HN 0.482 nan 8.230 nan 0.000 0.431 94 K N 3.391 124.048 120.400 0.429 0.000 2.253 94 K HA 0.449 4.749 4.320 -0.033 0.000 0.277 94 K C -0.039 176.750 176.600 0.315 0.000 1.053 94 K CA -0.295 56.216 56.287 0.374 0.000 0.892 94 K CB 1.841 34.582 32.500 0.401 0.000 1.102 94 K HN 0.675 nan 8.250 nan 0.000 0.469 95 T N 0.283 115.045 114.554 0.346 0.000 2.906 95 T HA 0.655 4.986 4.350 -0.033 0.000 0.295 95 T C -0.159 174.682 174.700 0.236 0.000 1.075 95 T CA -0.985 61.302 62.100 0.311 0.000 1.005 95 T CB 1.492 70.710 68.868 0.584 0.000 1.136 95 T HN 0.361 nan 8.240 nan 0.000 0.498 96 M N 2.197 121.858 119.600 0.103 0.000 2.602 96 M HA 0.639 5.099 4.480 -0.033 0.000 0.312 96 M C -1.186 175.075 176.300 -0.065 0.000 1.181 96 M CA -0.829 54.431 55.300 -0.066 0.000 0.910 96 M CB 2.534 35.044 32.600 -0.150 0.000 1.723 96 M HN 0.831 nan 8.290 nan 0.000 0.459 97 W N 1.601 122.767 121.300 -0.222 0.000 3.031 97 W HA 0.771 5.427 4.660 -0.007 0.000 0.337 97 W C -2.673 173.678 176.519 -0.280 0.000 1.187 97 W CA -1.003 56.075 57.345 -0.445 0.000 1.166 97 W CB 0.808 29.692 29.460 -0.959 0.000 1.437 97 W HN 0.515 nan 8.180 nan 0.000 0.551 98 L N 3.619 124.907 121.223 0.109 0.000 2.356 98 L HA 0.428 4.749 4.340 -0.033 0.000 0.277 98 L C -0.756 176.249 176.870 0.226 0.000 0.996 98 L CA -1.063 53.864 54.840 0.144 0.000 0.822 98 L CB 1.798 43.865 42.059 0.014 0.000 1.256 98 L HN 0.289 nan 8.230 nan 0.000 0.413 99 L N 4.245 125.655 121.223 0.313 0.000 2.276 99 L HA 0.524 4.844 4.340 -0.033 0.000 0.286 99 L C -0.333 176.598 176.870 0.101 0.000 1.024 99 L CA -0.400 54.544 54.840 0.172 0.000 0.826 99 L CB 1.103 43.230 42.059 0.114 0.000 1.211 99 L HN 0.510 nan 8.230 nan 0.000 0.422 100 R N 3.334 123.877 120.500 0.071 0.000 2.207 100 R HA 0.586 4.906 4.340 -0.033 0.000 0.334 100 R C -0.729 175.580 176.300 0.015 0.000 1.013 100 R CA 0.021 56.139 56.100 0.032 0.000 0.858 100 R CB 0.675 30.991 30.300 0.026 0.000 1.094 100 R HN 0.773 nan 8.270 nan 0.000 0.457 101 S N 1.867 117.556 115.700 -0.018 0.000 2.610 101 S HA 0.258 4.709 4.470 -0.033 0.000 0.273 101 S C -0.435 174.143 174.600 -0.038 0.000 1.274 101 S CA -0.579 57.599 58.200 -0.038 0.000 1.023 101 S CB 1.355 64.518 63.200 -0.061 0.000 0.962 101 S HN 0.684 nan 8.310 nan 0.000 0.523 102 S N 1.491 117.170 115.700 -0.035 0.000 2.545 102 S HA 0.491 4.941 4.470 -0.033 0.000 0.275 102 S C -0.238 174.336 174.600 -0.043 0.000 1.299 102 S CA -0.737 57.444 58.200 -0.031 0.000 1.048 102 S CB -0.162 63.025 63.200 -0.021 0.000 0.938 102 S HN 0.629 nan 8.310 nan 0.000 0.496 103 V N 3.227 123.116 119.914 -0.043 0.000 2.919 103 V HA 0.639 4.739 4.120 -0.033 0.000 0.316 103 V C 0.428 176.507 176.094 -0.026 0.000 1.077 103 V CA -0.907 61.365 62.300 -0.047 0.000 0.977 103 V CB 1.800 33.581 31.823 -0.070 0.000 1.039 103 V HN 0.814 nan 8.190 nan 0.000 0.441 104 N N 0.742 119.431 118.700 -0.019 0.000 2.415 104 N HA 0.089 4.810 4.740 -0.033 0.000 0.176 104 N C -0.056 175.454 175.510 -0.000 0.000 1.042 104 N CA 0.781 53.827 53.050 -0.008 0.000 0.902 104 N CB 0.205 38.689 38.487 -0.005 0.000 0.986 104 N HN 0.898 nan 8.380 nan 0.000 0.447 105 D N 0.142 120.544 120.400 0.003 0.000 2.505 105 D HA 0.154 4.775 4.640 -0.033 0.000 0.249 105 D C 0.896 177.209 176.300 0.022 0.000 1.082 105 D CA -0.478 53.531 54.000 0.016 0.000 0.839 105 D CB 2.168 42.983 40.800 0.025 0.000 1.317 105 D HN -0.115 nan 8.370 nan 0.000 0.497 106 I N 3.009 123.595 120.570 0.027 0.000 2.423 106 I HA -0.161 3.989 4.170 -0.033 0.000 0.254 106 I C 1.949 178.107 176.117 0.069 0.000 1.151 106 I CA 1.455 62.777 61.300 0.037 0.000 1.421 106 I CB 0.143 38.162 38.000 0.032 0.000 1.079 106 I HN 0.576 nan 8.210 nan 0.000 0.431 107 G N -0.161 108.687 108.800 0.079 0.000 2.479 107 G HA2 -0.244 3.697 3.960 -0.033 0.000 0.220 107 G HA3 -0.244 3.697 3.960 -0.033 0.000 0.220 107 G C 1.071 176.105 174.900 0.223 0.000 1.115 107 G CA 0.964 46.142 45.100 0.130 0.000 0.757 107 G HN 0.407 nan 8.290 nan 0.000 0.560 108 D N -0.395 120.078 120.400 0.121 0.000 2.363 108 D HA 0.059 4.679 4.640 -0.033 0.000 0.214 108 D C 1.449 177.655 176.300 -0.158 0.000 1.093 108 D CA 0.003 54.006 54.000 0.005 0.000 0.837 108 D CB 0.364 41.126 40.800 -0.064 0.000 0.948 108 D HN 0.287 nan 8.370 nan 0.000 0.507 109 D N 0.736 121.139 120.400 0.005 0.000 2.149 109 D HA -0.181 4.439 4.640 -0.033 0.000 0.198 109 D C 2.112 178.383 176.300 -0.048 0.000 0.990 109 D CA 1.043 55.032 54.000 -0.019 0.000 0.839 109 D CB -0.066 40.764 40.800 0.050 0.000 0.948 109 D HN 0.336 nan 8.370 nan 0.000 0.460 110 W N 1.898 123.198 121.300 -0.000 0.000 2.364 110 W HA -0.170 4.467 4.660 -0.039 0.000 0.281 110 W C 1.016 177.535 176.519 -0.000 0.000 1.219 110 W CA 1.181 58.525 57.345 -0.002 0.000 1.220 110 W CB -0.790 28.668 29.460 -0.003 0.000 1.127 110 W HN 0.194 nan 8.180 nan 0.000 0.556 111 K N 0.358 120.119 120.400 -1.065 0.000 2.397 111 K HA 0.523 4.824 4.320 -0.033 0.000 0.202 111 K C 1.538 177.863 176.600 -0.458 0.000 1.022 111 K CA 0.590 56.270 56.287 -1.011 0.000 1.141 111 K CB 0.089 31.604 32.500 -1.641 0.000 0.857 111 K HN -0.046 nan 8.250 nan 0.000 0.514 112 A N 0.890 123.536 122.820 -0.290 0.000 2.275 112 A HA 0.121 4.422 4.320 -0.033 0.000 0.212 112 A C 0.164 177.698 177.584 -0.083 0.000 1.201 112 A CA 0.148 52.087 52.037 -0.164 0.000 0.843 112 A CB 0.134 19.061 19.000 -0.121 0.000 0.873 112 A HN 0.245 nan 8.150 nan 0.000 0.492 113 T N 0.969 115.485 114.554 -0.064 0.000 2.815 113 T HA 0.483 4.814 4.350 -0.033 0.000 0.289 113 T C -0.258 174.445 174.700 0.006 0.000 1.000 113 T CA -0.461 61.632 62.100 -0.011 0.000 0.958 113 T CB 1.273 70.138 68.868 -0.005 0.000 0.944 113 T HN 0.371 nan 8.240 nan 0.000 0.442 114 R N 1.320 121.858 120.500 0.063 0.000 2.643 114 R HA 0.827 5.148 4.340 -0.033 0.000 0.272 114 R C -0.819 175.515 176.300 0.058 0.000 0.995 114 R CA -0.859 55.299 56.100 0.098 0.000 1.032 114 R CB 1.780 32.211 30.300 0.218 0.000 1.126 114 R HN 0.383 nan 8.270 nan 0.000 0.505 115 V N 0.574 120.371 119.914 -0.195 0.000 2.876 115 V HA 0.916 5.016 4.120 -0.033 0.000 0.312 115 V C -0.583 174.819 176.094 -1.153 0.000 1.085 115 V CA -0.090 61.850 62.300 -0.601 0.000 0.945 115 V CB 1.975 33.592 31.823 -0.344 0.000 1.017 115 V HN 0.948 nan 8.190 nan 0.000 0.428 116 G N 4.274 111.920 108.800 -1.924 0.000 2.489 116 G HA2 0.561 4.501 3.960 -0.033 0.000 0.305 116 G HA3 0.561 4.501 3.960 -0.033 0.000 0.305 116 G C -1.591 172.518 174.900 -1.319 0.000 1.311 116 G CA -0.143 44.035 45.100 -1.538 0.000 0.813 116 G HN 1.463 nan 8.290 nan 0.000 0.480 117 I N -2.386 117.916 120.570 -0.447 0.000 2.797 117 I HA 0.877 5.028 4.170 -0.033 0.000 0.307 117 I C -0.745 175.614 176.117 0.403 0.000 1.033 117 I CA -1.122 60.155 61.300 -0.039 0.000 1.071 117 I CB 2.433 40.438 38.000 0.008 0.000 1.255 117 I HN 0.469 nan 8.210 nan 0.000 0.445 118 N N 3.083 122.051 118.700 0.447 0.000 2.308 118 N HA 0.654 5.374 4.740 -0.033 0.000 0.283 118 N C -1.634 174.011 175.510 0.224 0.000 1.105 118 N CA -0.549 52.698 53.050 0.329 0.000 0.840 118 N CB 2.543 41.263 38.487 0.388 0.000 1.633 118 N HN 0.543 nan 8.380 nan 0.000 0.476 119 I N 2.301 122.895 120.570 0.041 0.000 2.389 119 I HA 0.431 4.582 4.170 -0.033 0.000 0.288 119 I C -1.146 174.970 176.117 -0.001 0.000 0.999 119 I CA -0.500 60.874 61.300 0.122 0.000 1.129 119 I CB 0.824 38.897 38.000 0.121 0.000 1.288 119 I HN 0.320 nan 8.210 nan 0.000 0.444 120 F N 3.612 123.683 119.950 0.202 0.000 2.469 120 F HA 0.624 5.128 4.527 -0.038 0.000 0.332 120 F C 0.621 176.631 175.800 0.351 0.000 1.103 120 F CA -0.574 57.563 58.000 0.228 0.000 0.979 120 F CB 2.164 41.225 39.000 0.101 0.000 1.137 120 F HN 0.371 nan 8.300 nan 0.000 0.463 121 T N -0.577 114.319 114.554 0.570 0.000 2.916 121 T HA 0.578 4.908 4.350 -0.033 0.000 0.292 121 T C -0.328 174.586 174.700 0.357 0.000 1.064 121 T CA -1.290 61.112 62.100 0.503 0.000 1.011 121 T CB 1.521 70.538 68.868 0.249 0.000 1.152 121 T HN 0.498 nan 8.240 nan 0.000 0.510 122 R N 0.556 121.039 120.500 -0.028 0.000 2.537 122 R HA 0.391 4.711 4.340 -0.033 0.000 0.280 122 R C 0.037 176.220 176.300 -0.196 0.000 1.058 122 R CA -0.592 55.249 56.100 -0.432 0.000 1.057 122 R CB 0.465 30.434 30.300 -0.552 0.000 0.973 122 R HN 0.545 nan 8.270 nan 0.000 0.438 123 L N 0.000 121.092 121.223 -0.218 0.000 2.949 123 L HA 0.000 4.320 4.340 -0.033 0.000 0.249 123 L CA 0.000 54.767 54.840 -0.121 0.000 0.813 123 L CB 0.000 42.002 42.059 -0.094 0.000 0.961 123 L HN 0.000 nan 8.230 nan 0.000 0.502