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_D DATA FIRST_RESID 2 DATA SEQUENCE IQEQTMLNVA DNSGARRVMC IKVLGGSHRR YAGVGDIIKI TIKEAIPRGK DATA SEQUENCE VKKGDVLKAV VVRTKKGVRR PDGSVIRFDG NACVLLNNNS EQPIGTRIFG DATA SEQUENCE PVTRELRSEK FMKIISLAPE V 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 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.118 176.117 0.002 0.000 1.063 2 I CA 0.000 61.401 61.300 0.169 0.000 1.566 2 I CB 0.000 38.071 38.000 0.118 0.000 1.214 3 Q N 3.453 123.253 119.800 -0.000 0.000 2.269 3 Q HA 0.562 4.902 4.340 0.000 0.000 0.437 3 Q C -0.823 175.176 176.000 -0.002 0.000 0.480 3 Q CA -0.957 54.809 55.803 -0.063 0.000 1.012 3 Q CB 1.126 29.783 28.738 -0.135 0.000 0.925 3 Q HN 0.306 nan 8.270 nan 0.000 0.325 4 E N 0.778 120.983 120.200 0.009 0.000 2.349 4 E HA 0.142 4.492 4.350 0.000 0.000 0.265 4 E C -0.496 176.125 176.600 0.035 0.000 1.064 4 E CA 0.230 56.644 56.400 0.023 0.000 0.886 4 E CB 0.843 30.556 29.700 0.023 0.000 1.036 4 E HN 0.561 nan 8.360 nan 0.000 0.413 5 Q N -0.794 119.025 119.800 0.031 0.000 2.374 5 Q HA -0.228 4.112 4.340 0.000 0.000 0.154 5 Q C -0.152 175.871 176.000 0.039 0.000 1.717 5 Q CA 1.607 57.429 55.803 0.032 0.000 1.142 5 Q CB -1.748 27.009 28.738 0.032 0.000 1.099 5 Q HN 0.630 nan 8.270 nan 0.000 0.912 6 T N 2.248 116.834 114.554 0.054 0.000 2.466 6 T HA -0.047 4.303 4.350 0.000 0.000 0.234 6 T C 0.317 175.043 174.700 0.043 0.000 1.069 6 T CA 0.568 62.705 62.100 0.062 0.000 1.271 6 T CB -0.120 68.801 68.868 0.089 0.000 1.048 6 T HN 0.190 nan 8.240 nan 0.000 0.487 7 M N 4.834 124.455 119.600 0.036 0.000 2.251 7 M HA 0.218 4.698 4.480 0.000 0.000 0.343 7 M C -0.517 175.799 176.300 0.026 0.000 1.245 7 M CA 0.507 55.823 55.300 0.026 0.000 1.061 7 M CB 0.155 32.768 32.600 0.022 0.000 1.723 7 M HN 0.539 nan 8.290 nan 0.000 0.449 8 L N 3.861 125.095 121.223 0.018 0.000 2.267 8 L HA 0.670 5.010 4.340 0.000 0.000 0.264 8 L C -0.003 176.872 176.870 0.008 0.000 1.021 8 L CA -1.062 53.786 54.840 0.012 0.000 0.861 8 L CB 1.961 44.025 42.059 0.009 0.000 1.443 8 L HN 0.767 nan 8.230 nan 0.000 0.475 9 N N -1.740 116.962 118.700 0.004 0.000 3.243 9 N HA 0.273 5.013 4.740 0.000 0.000 0.280 9 N C -1.523 173.992 175.510 0.007 0.000 1.545 9 N CA -0.487 52.567 53.050 0.007 0.000 0.854 9 N CB 2.203 40.696 38.487 0.010 0.000 1.612 9 N HN 0.127 nan 8.380 nan 0.000 0.577 10 V N 1.711 121.641 119.914 0.025 0.000 2.509 10 V HA 0.143 4.263 4.120 0.000 0.000 0.297 10 V C 0.992 177.121 176.094 0.060 0.000 1.014 10 V CA 1.105 63.435 62.300 0.049 0.000 1.127 10 V CB 0.277 32.159 31.823 0.099 0.000 0.925 10 V HN 0.844 nan 8.190 nan 0.000 0.480 11 A N 4.103 126.946 122.820 0.039 0.000 1.852 11 A HA 0.229 4.549 4.320 0.000 0.000 0.205 11 A C 0.908 178.529 177.584 0.063 0.000 1.757 11 A CA 0.013 52.079 52.037 0.049 0.000 1.088 11 A CB -0.082 18.901 19.000 -0.028 0.000 1.079 11 A HN 0.652 nan 8.150 nan 0.000 0.524 12 D N 1.178 121.584 120.400 0.011 0.000 2.450 12 D HA 0.047 4.687 4.640 0.000 0.000 0.247 12 D C 0.384 176.667 176.300 -0.029 0.000 1.162 12 D CA 0.028 54.021 54.000 -0.012 0.000 0.879 12 D CB 0.519 41.304 40.800 -0.026 0.000 1.163 12 D HN 0.160 nan 8.370 nan 0.000 0.472 13 N N 1.920 120.571 118.700 -0.082 0.000 2.334 13 N HA -0.156 4.584 4.740 0.000 0.000 0.187 13 N C 1.403 176.861 175.510 -0.087 0.000 1.016 13 N CA 0.661 53.624 53.050 -0.146 0.000 0.879 13 N CB -0.088 38.264 38.487 -0.225 0.000 0.965 13 N HN 0.275 nan 8.380 nan 0.000 0.438 14 S N -0.491 115.173 115.700 -0.060 0.000 2.474 14 S HA -0.009 4.461 4.470 0.000 0.000 0.235 14 S C 1.731 176.313 174.600 -0.029 0.000 0.997 14 S CA 0.746 58.920 58.200 -0.043 0.000 0.949 14 S CB -0.345 62.833 63.200 -0.038 0.000 0.766 14 S HN 0.524 nan 8.310 nan 0.000 0.517 15 G N 1.326 110.113 108.800 -0.022 0.000 3.234 15 G HA2 0.377 4.337 3.960 0.000 0.000 0.221 15 G HA3 0.377 4.337 3.960 0.000 0.000 0.221 15 G C 0.328 175.224 174.900 -0.006 0.000 1.229 15 G CA 0.034 45.127 45.100 -0.011 0.000 0.909 15 G HN 0.561 nan 8.290 nan 0.000 0.510 16 A N 0.331 123.143 122.820 -0.013 0.000 2.573 16 A HA 0.321 4.641 4.320 0.000 0.000 0.250 16 A C 1.637 179.221 177.584 -0.001 0.000 1.049 16 A CA 0.860 52.889 52.037 -0.012 0.000 0.767 16 A CB -0.201 18.784 19.000 -0.024 0.000 0.965 16 A HN 0.687 nan 8.150 nan 0.000 0.514 17 R N 0.694 121.199 120.500 0.009 0.000 1.276 17 R HA -0.266 4.074 4.340 0.000 0.000 0.033 17 R C 0.260 176.567 176.300 0.011 0.000 0.958 17 R CA 2.549 58.657 56.100 0.013 0.000 1.384 17 R CB -0.653 29.654 30.300 0.010 0.000 0.443 17 R HN 0.856 nan 8.270 nan 0.000 0.532 18 R N -0.384 120.120 120.500 0.007 0.000 2.515 18 R HA 0.573 4.914 4.340 0.000 0.000 0.291 18 R C -1.716 174.587 176.300 0.005 0.000 1.046 18 R CA -0.198 55.906 56.100 0.007 0.000 0.914 18 R CB 2.450 32.754 30.300 0.007 0.000 1.191 18 R HN 0.080 nan 8.270 nan 0.000 0.435 19 V N 4.401 124.318 119.914 0.005 0.000 3.077 19 V HA 0.564 4.684 4.120 0.000 0.000 0.299 19 V C -1.730 174.369 176.094 0.007 0.000 1.276 19 V CA -0.679 61.623 62.300 0.004 0.000 0.993 19 V CB 2.561 34.384 31.823 -0.000 0.000 1.076 19 V HN 0.726 nan 8.190 nan 0.000 0.434 20 M N 5.103 124.707 119.600 0.007 0.000 2.326 20 M HA 0.511 4.991 4.480 0.000 0.000 0.306 20 M C -0.663 175.644 176.300 0.012 0.000 1.054 20 M CA -0.006 55.301 55.300 0.012 0.000 0.922 20 M CB 1.500 34.107 32.600 0.012 0.000 1.632 20 M HN 0.769 nan 8.290 nan 0.000 0.436 21 C N 6.624 125.934 119.300 0.017 0.000 2.459 21 C HA 0.274 4.734 4.460 0.000 0.000 0.358 21 C C 1.656 176.657 174.990 0.018 0.000 1.162 21 C CA -0.578 58.451 59.018 0.018 0.000 1.559 21 C CB -2.029 25.727 27.740 0.027 0.000 2.132 21 C HN 0.893 nan 8.230 nan 0.000 0.536 22 I N 2.717 123.294 120.570 0.012 0.000 2.439 22 I HA 0.194 4.364 4.170 0.000 0.000 0.251 22 I C 0.875 176.998 176.117 0.010 0.000 1.139 22 I CA 1.172 62.478 61.300 0.011 0.000 1.438 22 I CB -0.624 37.380 38.000 0.007 0.000 1.085 22 I HN 0.500 nan 8.210 nan 0.000 0.427 23 K N -0.371 120.033 120.400 0.007 0.000 2.555 23 K HA 0.699 5.020 4.320 0.000 0.000 0.279 23 K C -1.400 175.201 176.600 0.002 0.000 0.986 23 K CA -0.875 55.414 56.287 0.003 0.000 0.880 23 K CB 3.335 35.835 32.500 -0.001 0.000 1.474 23 K HN -0.141 nan 8.250 nan 0.000 0.433 24 V N 1.460 121.373 119.914 -0.002 0.000 2.975 24 V HA 0.567 4.687 4.120 0.000 0.000 0.318 24 V C -1.024 175.066 176.094 -0.006 0.000 1.077 24 V CA -0.925 61.374 62.300 -0.002 0.000 1.000 24 V CB 1.667 33.488 31.823 -0.004 0.000 1.066 24 V HN 0.579 nan 8.190 nan 0.000 0.452 25 L N 2.162 123.386 121.223 0.000 0.000 2.620 25 L HA 0.812 5.152 4.340 0.000 0.000 0.261 25 L C -0.035 176.838 176.870 0.006 0.000 0.978 25 L CA 0.795 55.634 54.840 -0.001 0.000 0.897 25 L CB 1.275 43.334 42.059 0.000 0.000 1.207 25 L HN 0.850 nan 8.230 nan 0.000 0.425 26 G N 1.994 110.793 108.800 -0.001 0.000 3.977 26 G HA2 0.532 4.492 3.960 0.000 0.000 0.224 26 G HA3 0.532 4.492 3.960 0.000 0.000 0.224 26 G C 0.156 175.053 174.900 -0.006 0.000 0.978 26 G CA 0.290 45.392 45.100 0.003 0.000 1.222 26 G HN 1.596 nan 8.290 nan 0.000 0.696 27 G N -0.705 108.082 108.800 -0.022 0.000 2.375 27 G HA2 0.443 4.404 3.960 0.000 0.000 0.663 27 G HA3 0.443 4.404 3.960 0.000 0.000 0.663 27 G C -0.157 174.707 174.900 -0.060 0.000 1.391 27 G CA 0.266 45.346 45.100 -0.033 0.000 0.949 27 G HN 1.627 nan 8.290 nan 0.000 0.646 28 S N 0.427 116.070 115.700 -0.094 0.000 2.555 28 S HA 0.347 4.818 4.470 0.000 0.000 0.293 28 S C 1.444 175.955 174.600 -0.148 0.000 1.248 28 S CA 1.561 59.630 58.200 -0.218 0.000 1.096 28 S CB -0.533 62.519 63.200 -0.247 0.000 0.881 28 S HN 1.754 nan 8.310 nan 0.000 0.498 29 H N 1.694 120.744 119.070 -0.034 0.000 3.898 29 H HA -0.155 4.401 4.556 0.000 0.000 0.171 29 H C 1.411 176.693 175.328 -0.078 0.000 0.920 29 H CA 0.913 56.928 56.048 -0.055 0.000 1.238 29 H CB -0.852 28.876 29.762 -0.057 0.000 0.997 29 H HN 0.530 nan 8.280 nan 0.000 0.380 30 R N 1.258 121.780 120.500 0.036 0.000 2.462 30 R HA -0.236 4.105 4.340 0.000 0.000 0.270 30 R C 1.223 177.507 176.300 -0.026 0.000 1.172 30 R CA 2.037 58.141 56.100 0.006 0.000 1.044 30 R CB -0.607 29.697 30.300 0.007 0.000 0.849 30 R HN 0.615 nan 8.270 nan 0.000 0.513 31 R N -2.819 117.629 120.500 -0.086 0.000 3.953 31 R HA -0.289 4.051 4.340 0.000 0.000 0.437 31 R C 0.288 176.503 176.300 -0.142 0.000 0.241 31 R CA 1.422 57.370 56.100 -0.252 0.000 1.386 31 R CB -1.444 28.654 30.300 -0.336 0.000 1.086 31 R HN 0.160 nan 8.270 nan 0.000 0.523 32 Y N 0.406 120.727 120.300 0.034 0.000 2.940 32 Y HA -0.056 4.494 4.550 0.000 0.000 0.313 32 Y C 1.889 177.811 175.900 0.037 0.000 1.178 32 Y CA 0.728 58.847 58.100 0.033 0.000 1.441 32 Y CB -1.164 37.312 38.460 0.027 0.000 0.997 32 Y HN 0.519 nan 8.280 nan 0.000 0.553 33 A N 0.172 123.075 122.820 0.139 0.000 2.125 33 A HA 0.159 4.479 4.320 0.000 0.000 0.219 33 A C 2.529 180.178 177.584 0.108 0.000 1.156 33 A CA 1.289 53.390 52.037 0.108 0.000 0.671 33 A CB -1.018 18.026 19.000 0.073 0.000 0.794 33 A HN 0.725 nan 8.150 nan 0.000 0.459 34 G N -1.968 106.899 108.800 0.112 0.000 2.328 34 G HA2 -0.341 3.619 3.960 0.000 0.000 0.256 34 G HA3 -0.341 3.619 3.960 0.000 0.000 0.256 34 G C 1.250 176.209 174.900 0.099 0.000 1.014 34 G CA 0.934 46.099 45.100 0.108 0.000 0.620 34 G HN 1.032 nan 8.290 nan 0.000 0.530 35 V N 1.423 121.407 119.914 0.116 0.000 2.913 35 V HA 0.390 4.510 4.120 0.000 0.000 0.260 35 V C 1.813 178.039 176.094 0.221 0.000 1.098 35 V CA 2.500 64.891 62.300 0.151 0.000 1.121 35 V CB -0.393 31.514 31.823 0.141 0.000 0.714 35 V HN 0.984 nan 8.190 nan 0.000 0.487 36 G N -1.200 107.694 108.800 0.158 0.000 2.753 36 G HA2 0.496 4.456 3.960 0.000 0.000 0.285 36 G HA3 0.496 4.456 3.960 0.000 0.000 0.285 36 G C -1.519 173.461 174.900 0.132 0.000 1.344 36 G CA -0.560 44.590 45.100 0.083 0.000 1.050 36 G HN 0.393 nan 8.290 nan 0.000 0.532 37 D N -1.243 119.204 120.400 0.079 0.000 2.392 37 D HA 0.439 5.079 4.640 0.000 0.000 0.246 37 D C -0.027 176.295 176.300 0.037 0.000 1.013 37 D CA -0.552 53.495 54.000 0.078 0.000 0.993 37 D CB 1.754 42.591 40.800 0.063 0.000 1.219 37 D HN 0.062 nan 8.370 nan 0.000 0.538 38 I N 2.225 122.821 120.570 0.043 0.000 2.452 38 I HA 0.226 4.396 4.170 0.000 0.000 0.287 38 I C 0.106 176.229 176.117 0.010 0.000 1.079 38 I CA -0.426 60.886 61.300 0.020 0.000 1.387 38 I CB -0.779 37.240 38.000 0.033 0.000 1.404 38 I HN 0.332 nan 8.210 nan 0.000 0.522 39 I N 4.874 125.444 120.570 -0.001 0.000 2.910 39 I HA 0.654 4.824 4.170 0.000 0.000 0.310 39 I C -0.478 175.638 176.117 -0.003 0.000 1.043 39 I CA -0.662 60.639 61.300 0.000 0.000 1.053 39 I CB 1.690 39.692 38.000 0.003 0.000 1.242 39 I HN 0.361 nan 8.210 nan 0.000 0.452 40 K N 4.013 124.413 120.400 -0.000 0.000 2.316 40 K HA 0.675 4.995 4.320 0.000 0.000 0.251 40 K C -1.454 175.146 176.600 0.000 0.000 0.934 40 K CA -0.691 55.595 56.287 -0.001 0.000 0.802 40 K CB 2.698 35.197 32.500 -0.001 0.000 1.171 40 K HN 0.763 nan 8.250 nan 0.000 0.426 41 I N 1.741 122.310 120.570 -0.002 0.000 2.517 41 I HA 0.146 4.316 4.170 0.000 0.000 0.280 41 I C -1.025 175.091 176.117 -0.002 0.000 1.061 41 I CA -0.188 61.111 61.300 -0.001 0.000 1.091 41 I CB 1.523 39.520 38.000 -0.005 0.000 1.205 41 I HN 0.486 nan 8.210 nan 0.000 0.459 42 T N 7.797 122.352 114.554 0.001 0.000 2.761 42 T HA 0.316 4.666 4.350 0.000 0.000 0.296 42 T C 0.622 175.322 174.700 0.000 0.000 0.934 42 T CA -0.315 61.785 62.100 0.001 0.000 1.091 42 T CB 0.546 69.416 68.868 0.003 0.000 0.896 42 T HN 0.286 nan 8.240 nan 0.000 0.515 43 I N 4.179 124.748 120.570 -0.001 0.000 2.382 43 I HA 0.091 4.261 4.170 0.000 0.000 0.297 43 I C 1.546 177.663 176.117 -0.001 0.000 1.172 43 I CA 0.098 61.397 61.300 -0.002 0.000 1.825 43 I CB -0.931 37.066 38.000 -0.005 0.000 1.509 43 I HN 0.735 nan 8.210 nan 0.000 0.842 44 K N 3.144 123.545 120.400 0.001 0.000 2.044 44 K HA -0.210 4.110 4.320 0.000 0.000 0.210 44 K C 1.595 178.196 176.600 0.002 0.000 1.049 44 K CA 1.959 58.248 56.287 0.003 0.000 0.927 44 K CB 0.505 33.008 32.500 0.005 0.000 0.713 44 K HN 0.605 nan 8.250 nan 0.000 0.443 45 E N -2.380 117.821 120.200 0.001 0.000 3.701 45 E HA 0.193 4.543 4.350 0.000 0.000 0.206 45 E C -0.248 176.351 176.600 -0.002 0.000 1.229 45 E CA 0.467 56.867 56.400 0.000 0.000 1.573 45 E CB 0.645 30.346 29.700 0.002 0.000 1.449 45 E HN 0.286 nan 8.360 nan 0.000 0.618 46 A N 0.393 123.211 122.820 -0.003 0.000 6.319 46 A HA -0.236 4.084 4.320 0.000 0.000 0.281 46 A C -0.067 177.513 177.584 -0.007 0.000 2.002 46 A CA 1.391 53.424 52.037 -0.007 0.000 0.752 46 A CB -1.598 17.396 19.000 -0.010 0.000 1.139 46 A HN 0.455 nan 8.150 nan 0.000 0.391 47 I N -3.287 117.276 120.570 -0.012 0.000 2.648 47 I HA 0.694 4.864 4.170 0.000 0.000 0.304 47 I C -1.587 174.522 176.117 -0.013 0.000 1.009 47 I CA -2.026 59.266 61.300 -0.012 0.000 1.114 47 I CB 1.054 39.045 38.000 -0.014 0.000 1.293 47 I HN 0.312 nan 8.210 nan 0.000 0.449 48 P HA 0.153 nan 4.420 nan 0.000 0.249 48 P C 0.936 178.228 177.300 -0.013 0.000 1.229 48 P CA 0.415 63.508 63.100 -0.011 0.000 0.788 48 P CB 0.194 31.889 31.700 -0.008 0.000 1.072 49 R N -0.043 120.448 120.500 -0.016 0.000 2.120 49 R HA 0.032 4.372 4.340 0.000 0.000 0.234 49 R C 1.548 177.837 176.300 -0.019 0.000 1.123 49 R CA 1.190 57.279 56.100 -0.018 0.000 0.975 49 R CB -0.422 29.866 30.300 -0.022 0.000 0.866 49 R HN 0.237 nan 8.270 nan 0.000 0.446 50 G N -0.172 108.616 108.800 -0.021 0.000 2.887 50 G HA2 0.175 4.135 3.960 0.000 0.000 0.277 50 G HA3 0.175 4.135 3.960 0.000 0.000 0.277 50 G C -0.434 174.456 174.900 -0.017 0.000 1.346 50 G CA -0.624 44.464 45.100 -0.021 0.000 1.058 50 G HN -0.137 nan 8.290 nan 0.000 0.535 51 K N -0.580 119.811 120.400 -0.016 0.000 2.699 51 K HA 0.152 4.472 4.320 0.000 0.000 0.205 51 K C 0.237 176.830 176.600 -0.013 0.000 1.008 51 K CA -0.009 56.271 56.287 -0.013 0.000 1.100 51 K CB -0.936 31.556 32.500 -0.013 0.000 0.878 51 K HN 0.135 nan 8.250 nan 0.000 0.496 52 V N 0.830 120.736 119.914 -0.014 0.000 2.472 52 V HA 0.274 4.394 4.120 0.000 0.000 0.290 52 V C -0.521 175.567 176.094 -0.010 0.000 1.037 52 V CA -0.915 61.378 62.300 -0.012 0.000 0.908 52 V CB 1.458 33.273 31.823 -0.014 0.000 0.985 52 V HN 0.177 nan 8.190 nan 0.000 0.454 53 K N 4.690 125.086 120.400 -0.008 0.000 2.185 53 K HA 0.431 4.751 4.320 0.000 0.000 0.269 53 K C 0.140 176.737 176.600 -0.005 0.000 0.987 53 K CA -0.526 55.757 56.287 -0.006 0.000 0.865 53 K CB 0.933 33.430 32.500 -0.005 0.000 1.090 53 K HN 0.585 nan 8.250 nan 0.000 0.450 54 K N 2.613 123.011 120.400 -0.005 0.000 3.225 54 K HA 0.097 4.417 4.320 0.000 0.000 0.282 54 K C 0.486 177.085 176.600 -0.002 0.000 1.060 54 K CA 0.170 56.454 56.287 -0.004 0.000 1.186 54 K CB 0.418 32.916 32.500 -0.003 0.000 1.214 54 K HN 0.860 nan 8.250 nan 0.000 0.428 55 G N 0.057 108.856 108.800 -0.002 0.000 3.894 55 G HA2 -0.060 3.900 3.960 0.000 0.000 0.179 55 G HA3 -0.060 3.900 3.960 0.000 0.000 0.179 55 G C -0.325 174.574 174.900 -0.001 0.000 1.083 55 G CA -0.471 44.629 45.100 -0.001 0.000 0.841 55 G HN 0.216 nan 8.290 nan 0.000 0.598 56 D N 0.142 120.541 120.400 -0.003 0.000 2.414 56 D HA 0.533 5.173 4.640 0.000 0.000 0.251 56 D C 0.135 176.433 176.300 -0.003 0.000 1.252 56 D CA 0.141 54.139 54.000 -0.003 0.000 0.999 56 D CB 1.658 42.456 40.800 -0.004 0.000 1.093 56 D HN 0.019 nan 8.370 nan 0.000 0.515 57 V N 0.724 120.636 119.914 -0.003 0.000 2.638 57 V HA 0.436 4.556 4.120 0.000 0.000 0.306 57 V C -0.113 175.978 176.094 -0.004 0.000 1.052 57 V CA -0.696 61.602 62.300 -0.003 0.000 0.885 57 V CB 1.347 33.169 31.823 -0.002 0.000 0.999 57 V HN 0.327 nan 8.190 nan 0.000 0.424 58 L N 2.621 123.841 121.223 -0.006 0.000 2.293 58 L HA 0.685 5.025 4.340 0.000 0.000 0.264 58 L C -0.097 176.769 176.870 -0.007 0.000 1.029 58 L CA -1.140 53.696 54.840 -0.007 0.000 0.897 58 L CB 1.868 43.921 42.059 -0.009 0.000 1.497 58 L HN 0.490 nan 8.230 nan 0.000 0.495 59 K N -0.152 120.243 120.400 -0.008 0.000 2.123 59 K HA 0.836 5.156 4.320 0.000 0.000 0.248 59 K C -0.896 175.694 176.600 -0.016 0.000 0.969 59 K CA -0.462 55.820 56.287 -0.009 0.000 0.882 59 K CB 2.013 34.510 32.500 -0.005 0.000 1.080 59 K HN 0.652 nan 8.250 nan 0.000 0.441 60 A N 0.577 123.384 122.820 -0.022 0.000 2.493 60 A HA 0.721 5.041 4.320 0.000 0.000 0.300 60 A C -1.806 175.746 177.584 -0.055 0.000 1.152 60 A CA -0.635 51.379 52.037 -0.038 0.000 0.643 60 A CB 1.394 20.374 19.000 -0.033 0.000 1.316 60 A HN 0.410 nan 8.150 nan 0.000 0.469 61 V N -0.637 119.224 119.914 -0.088 0.000 3.181 61 V HA 0.627 4.747 4.120 0.000 0.000 0.308 61 V C -0.379 175.650 176.094 -0.108 0.000 1.214 61 V CA -0.522 61.703 62.300 -0.125 0.000 1.053 61 V CB 2.133 33.802 31.823 -0.256 0.000 1.069 61 V HN 1.178 nan 8.190 nan 0.000 0.441 62 V N 3.080 122.939 119.914 -0.092 0.000 3.287 62 V HA 0.235 4.355 4.120 0.000 0.000 0.306 62 V C 1.072 177.114 176.094 -0.086 0.000 1.103 62 V CA 1.270 63.536 62.300 -0.055 0.000 1.159 62 V CB 1.145 32.963 31.823 -0.008 0.000 1.036 62 V HN 0.859 nan 8.190 nan 0.000 0.487 63 V N 1.352 121.229 119.914 -0.062 0.000 3.154 63 V HA 0.381 4.502 4.120 0.000 0.000 0.221 63 V C 0.424 176.463 176.094 -0.092 0.000 1.504 63 V CA 0.278 62.532 62.300 -0.077 0.000 1.243 63 V CB 0.635 32.400 31.823 -0.097 0.000 1.115 63 V HN 0.853 nan 8.190 nan 0.000 0.481 64 R N 0.742 121.174 120.500 -0.114 0.000 2.518 64 R HA 0.566 4.906 4.340 0.000 0.000 0.296 64 R C -1.460 174.839 176.300 -0.001 0.000 1.080 64 R CA 0.399 56.360 56.100 -0.232 0.000 0.922 64 R CB 1.651 31.647 30.300 -0.506 0.000 1.184 64 R HN 0.344 nan 8.270 nan 0.000 0.445 65 T N 1.919 116.613 114.554 0.234 0.000 2.952 65 T HA 0.207 4.557 4.350 0.000 0.000 0.305 65 T C 0.438 175.263 174.700 0.209 0.000 1.064 65 T CA -0.637 61.572 62.100 0.181 0.000 1.008 65 T CB 1.851 70.793 68.868 0.122 0.000 1.078 65 T HN 0.692 nan 8.240 nan 0.000 0.459 66 K N 2.054 122.517 120.400 0.105 0.000 2.097 66 K HA 0.016 4.336 4.320 0.000 0.000 0.205 66 K C 1.653 178.223 176.600 -0.049 0.000 1.050 66 K CA 0.868 57.172 56.287 0.029 0.000 0.938 66 K CB 0.110 32.615 32.500 0.010 0.000 0.718 66 K HN 0.367 nan 8.250 nan 0.000 0.442 67 K N 0.221 120.567 120.400 -0.091 0.000 2.209 67 K HA -0.021 4.299 4.320 0.000 0.000 0.204 67 K C 0.998 177.554 176.600 -0.074 0.000 1.048 67 K CA 0.998 57.181 56.287 -0.172 0.000 0.940 67 K CB -0.517 31.785 32.500 -0.330 0.000 0.729 67 K HN 0.433 nan 8.250 nan 0.000 0.451 68 G N -0.098 108.696 108.800 -0.010 0.000 2.795 68 G HA2 -0.216 3.744 3.960 0.000 0.000 0.664 68 G HA3 -0.216 3.744 3.960 0.000 0.000 0.664 68 G C -0.387 174.544 174.900 0.051 0.000 1.381 68 G CA -0.410 44.697 45.100 0.010 0.000 0.853 68 G HN 0.015 nan 8.290 nan 0.000 0.545 69 V N 0.790 120.736 119.914 0.054 0.000 2.575 69 V HA 0.328 4.448 4.120 0.000 0.000 0.281 69 V C 1.671 177.793 176.094 0.045 0.000 1.087 69 V CA 0.367 62.709 62.300 0.070 0.000 1.193 69 V CB 0.501 32.387 31.823 0.105 0.000 1.426 69 V HN 0.894 nan 8.190 nan 0.000 0.623 70 R N 0.948 121.461 120.500 0.022 0.000 2.133 70 R HA -0.113 4.227 4.340 0.000 0.000 0.247 70 R C 1.502 177.816 176.300 0.024 0.000 1.151 70 R CA 1.230 57.337 56.100 0.010 0.000 0.971 70 R CB 0.104 30.405 30.300 0.002 0.000 0.866 70 R HN 0.531 nan 8.270 nan 0.000 0.447 71 R N 0.731 121.253 120.500 0.037 0.000 2.640 71 R HA -0.026 4.314 4.340 0.000 0.000 0.270 71 R C -1.712 174.615 176.300 0.044 0.000 1.024 71 R CA -0.994 55.130 56.100 0.041 0.000 1.085 71 R CB 0.583 30.913 30.300 0.051 0.000 0.963 71 R HN 0.024 nan 8.270 nan 0.000 0.426 72 P HA -0.055 nan 4.420 nan 0.000 0.234 72 P C -0.531 176.781 177.300 0.020 0.000 1.167 72 P CA 0.934 64.050 63.100 0.026 0.000 0.763 72 P CB 0.202 31.914 31.700 0.021 0.000 0.835 73 D N -0.862 119.549 120.400 0.019 0.000 2.511 73 D HA 0.228 4.868 4.640 0.000 0.000 0.276 73 D C 1.447 177.751 176.300 0.007 0.000 1.220 73 D CA -0.219 53.788 54.000 0.012 0.000 1.077 73 D CB 0.686 41.494 40.800 0.013 0.000 1.126 73 D HN -0.047 nan 8.370 nan 0.000 0.583 74 G N -0.580 108.221 108.800 0.002 0.000 2.833 74 G HA2 -0.071 3.889 3.960 0.000 0.000 0.210 74 G HA3 -0.071 3.889 3.960 0.000 0.000 0.210 74 G C 0.663 175.556 174.900 -0.011 0.000 1.139 74 G CA -0.008 45.090 45.100 -0.004 0.000 0.771 74 G HN 0.367 nan 8.290 nan 0.000 0.535 75 S N 0.208 115.903 115.700 -0.010 0.000 2.810 75 S HA -0.086 4.384 4.470 0.000 0.000 0.329 75 S C 1.244 175.824 174.600 -0.033 0.000 1.231 75 S CA -0.142 58.048 58.200 -0.017 0.000 1.042 75 S CB 0.719 63.915 63.200 -0.005 0.000 0.756 75 S HN 0.158 nan 8.310 nan 0.000 0.504 76 V N 7.984 127.866 119.914 -0.053 0.000 3.513 76 V HA 0.138 4.258 4.120 0.000 0.000 0.311 76 V C 0.548 176.564 176.094 -0.130 0.000 1.218 76 V CA 0.152 62.404 62.300 -0.080 0.000 1.266 76 V CB -1.100 30.676 31.823 -0.080 0.000 1.074 76 V HN 0.757 nan 8.190 nan 0.000 0.421 77 I N 3.830 124.331 120.570 -0.115 0.000 3.051 77 I HA 0.004 4.174 4.170 0.000 0.000 0.290 77 I C 0.829 176.805 176.117 -0.234 0.000 1.166 77 I CA 0.830 62.033 61.300 -0.162 0.000 1.479 77 I CB -0.613 37.374 38.000 -0.023 0.000 1.505 77 I HN 0.494 nan 8.210 nan 0.000 0.654 78 R N 5.072 125.261 120.500 -0.518 0.000 2.766 78 R HA 0.749 5.089 4.340 0.000 0.000 0.270 78 R C -1.723 173.950 176.300 -1.044 0.000 1.035 78 R CA -0.796 54.998 56.100 -0.509 0.000 0.911 78 R CB 1.617 31.773 30.300 -0.239 0.000 1.243 78 R HN 0.179 nan 8.270 nan 0.000 0.460 79 F N -1.019 118.918 119.950 -0.022 0.000 2.922 79 F HA 0.337 4.864 4.527 0.000 0.000 0.345 79 F C 0.555 176.340 175.800 -0.025 0.000 1.209 79 F CA -0.383 57.604 58.000 -0.021 0.000 1.018 79 F CB 1.397 40.387 39.000 -0.017 0.000 1.472 79 F HN 0.786 nan 8.300 nan 0.000 0.521 80 D N -1.078 119.436 120.400 0.189 0.000 2.502 80 D HA 0.217 4.857 4.640 0.000 0.000 0.232 80 D C 0.169 176.511 176.300 0.069 0.000 1.137 80 D CA 0.374 54.425 54.000 0.085 0.000 0.827 80 D CB 1.063 41.895 40.800 0.053 0.000 1.141 80 D HN 0.568 nan 8.370 nan 0.000 0.517 81 G N 0.917 109.768 108.800 0.085 0.000 2.975 81 G HA2 0.191 4.151 3.960 0.000 0.000 0.299 81 G HA3 0.191 4.151 3.960 0.000 0.000 0.299 81 G C -0.737 174.180 174.900 0.029 0.000 1.587 81 G CA -0.669 44.456 45.100 0.043 0.000 1.052 81 G HN -0.113 nan 8.290 nan 0.000 0.545 82 N N 0.975 119.695 118.700 0.033 0.000 2.411 82 N HA 0.405 5.145 4.740 0.000 0.000 0.261 82 N C 0.360 175.871 175.510 0.002 0.000 1.248 82 N CA 0.819 53.885 53.050 0.026 0.000 0.885 82 N CB 1.702 40.210 38.487 0.036 0.000 1.062 82 N HN 0.765 nan 8.380 nan 0.000 0.471 83 A N 1.016 123.823 122.820 -0.021 0.000 2.552 83 A HA 0.816 5.136 4.320 0.000 0.000 0.288 83 A C -0.577 176.984 177.584 -0.039 0.000 1.193 83 A CA -0.597 51.421 52.037 -0.032 0.000 0.713 83 A CB 0.913 19.882 19.000 -0.052 0.000 1.305 83 A HN 0.834 nan 8.150 nan 0.000 0.424 84 C N -1.888 117.388 119.300 -0.039 0.000 3.320 84 C HA 0.856 5.316 4.460 0.000 0.000 0.335 84 C C -1.192 173.769 174.990 -0.049 0.000 1.430 84 C CA -0.561 58.429 59.018 -0.045 0.000 1.271 84 C CB 0.872 28.593 27.740 -0.032 0.000 1.609 84 C HN 1.726 nan 8.230 nan 0.000 0.457 85 V N 2.253 122.129 119.914 -0.064 0.000 2.443 85 V HA 0.678 4.798 4.120 0.000 0.000 0.293 85 V C -0.704 175.351 176.094 -0.064 0.000 1.021 85 V CA -0.172 62.089 62.300 -0.065 0.000 0.848 85 V CB 1.043 32.818 31.823 -0.080 0.000 0.998 85 V HN 0.847 nan 8.190 nan 0.000 0.424 86 L N 6.957 128.152 121.223 -0.046 0.000 2.456 86 L HA 0.610 4.950 4.340 0.000 0.000 0.257 86 L C -0.230 176.619 176.870 -0.034 0.000 1.162 86 L CA 0.058 54.876 54.840 -0.037 0.000 0.808 86 L CB 1.061 43.103 42.059 -0.028 0.000 1.136 86 L HN 0.503 nan 8.230 nan 0.000 0.466 87 L N 0.879 122.087 121.223 -0.025 0.000 2.431 87 L HA 0.382 4.722 4.340 0.000 0.000 0.266 87 L C -0.219 176.645 176.870 -0.010 0.000 0.978 87 L CA -0.776 54.054 54.840 -0.017 0.000 0.822 87 L CB 1.720 43.770 42.059 -0.015 0.000 1.310 87 L HN 0.554 nan 8.230 nan 0.000 0.409 88 N N 3.011 121.708 118.700 -0.006 0.000 2.294 88 N HA -0.121 4.619 4.740 0.000 0.000 0.263 88 N C 0.636 176.145 175.510 -0.002 0.000 1.281 88 N CA 0.295 53.342 53.050 -0.004 0.000 0.846 88 N CB 0.642 39.128 38.487 -0.001 0.000 1.061 88 N HN 0.780 nan 8.380 nan 0.000 0.478 89 N N 2.974 121.672 118.700 -0.003 0.000 2.521 89 N HA -0.145 4.595 4.740 0.000 0.000 0.188 89 N C 0.624 176.134 175.510 0.000 0.000 1.146 89 N CA 0.488 53.537 53.050 -0.002 0.000 0.893 89 N CB -0.181 38.304 38.487 -0.003 0.000 0.975 89 N HN 0.724 nan 8.380 nan 0.000 0.451 90 N N -1.194 117.507 118.700 0.001 0.000 2.257 90 N HA 0.040 4.781 4.740 0.000 0.000 0.200 90 N C 0.608 176.120 175.510 0.004 0.000 1.163 90 N CA -0.101 52.950 53.050 0.002 0.000 0.891 90 N CB 0.426 38.913 38.487 0.001 0.000 1.067 90 N HN 0.007 nan 8.380 nan 0.000 0.497 91 S N -0.582 115.122 115.700 0.006 0.000 2.847 91 S HA 0.196 4.666 4.470 0.000 0.000 0.254 91 S C -0.514 174.094 174.600 0.014 0.000 1.039 91 S CA -0.245 57.961 58.200 0.009 0.000 1.113 91 S CB -0.068 63.136 63.200 0.007 0.000 1.092 91 S HN 0.311 nan 8.310 nan 0.000 0.620 92 E N 0.524 120.732 120.200 0.013 0.000 3.673 92 E HA -0.234 4.116 4.350 0.000 0.000 0.309 92 E C 0.044 176.658 176.600 0.024 0.000 0.819 92 E CA 1.629 58.041 56.400 0.020 0.000 1.111 92 E CB -2.191 27.526 29.700 0.027 0.000 1.561 92 E HN 0.932 nan 8.360 nan 0.000 0.450 93 Q N -1.731 118.079 119.800 0.017 0.000 2.587 93 Q HA 0.736 5.076 4.340 0.000 0.000 0.293 93 Q C -3.001 173.003 176.000 0.006 0.000 1.083 93 Q CA -2.430 53.384 55.803 0.020 0.000 0.792 93 Q CB 2.033 30.787 28.738 0.026 0.000 1.484 93 Q HN -0.257 nan 8.270 nan 0.000 0.446 94 P HA 0.080 nan 4.420 nan 0.000 0.269 94 P C -0.524 176.772 177.300 -0.007 0.000 1.217 94 P CA 0.331 63.428 63.100 -0.006 0.000 0.783 94 P CB 0.431 32.130 31.700 -0.002 0.000 0.898 95 I N -0.989 119.574 120.570 -0.013 0.000 4.342 95 I HA 0.197 4.367 4.170 0.000 0.000 0.398 95 I C 0.671 176.775 176.117 -0.022 0.000 1.045 95 I CA 0.172 61.462 61.300 -0.015 0.000 1.274 95 I CB -0.056 37.935 38.000 -0.015 0.000 2.603 95 I HN 0.436 nan 8.210 nan 0.000 0.799 96 G N 0.435 109.220 108.800 -0.025 0.000 2.535 96 G HA2 0.359 4.319 3.960 0.000 0.000 0.282 96 G HA3 0.359 4.319 3.960 0.000 0.000 0.282 96 G C 0.837 175.722 174.900 -0.024 0.000 1.350 96 G CA 0.767 45.849 45.100 -0.030 0.000 1.039 96 G HN 0.239 nan 8.290 nan 0.000 0.509 97 T N -2.402 112.135 114.554 -0.027 0.000 3.087 97 T HA 0.214 4.564 4.350 0.000 0.000 0.237 97 T C 1.254 175.950 174.700 -0.006 0.000 0.990 97 T CA 0.575 62.664 62.100 -0.018 0.000 1.160 97 T CB 0.013 68.866 68.868 -0.024 0.000 0.923 97 T HN 0.750 nan 8.240 nan 0.000 0.442 98 R N 0.513 121.013 120.500 -0.001 0.000 3.415 98 R HA 0.797 5.137 4.340 0.000 0.000 0.229 98 R C -1.292 175.026 176.300 0.030 0.000 1.651 98 R CA -1.043 55.069 56.100 0.020 0.000 0.998 98 R CB 0.622 30.944 30.300 0.036 0.000 1.805 98 R HN 0.182 nan 8.270 nan 0.000 0.534 99 I N 0.949 121.552 120.570 0.055 0.000 2.503 99 I HA 0.259 4.429 4.170 0.000 0.000 0.282 99 I C -1.328 174.861 176.117 0.120 0.000 1.059 99 I CA -0.456 60.881 61.300 0.063 0.000 1.081 99 I CB 2.103 40.111 38.000 0.014 0.000 1.210 99 I HN 0.466 nan 8.210 nan 0.000 0.450 100 F N 6.793 126.715 119.950 -0.046 0.000 2.541 100 F HA 0.687 5.214 4.527 0.000 0.000 0.351 100 F C 0.679 176.443 175.800 -0.060 0.000 1.209 100 F CA 0.184 58.158 58.000 -0.043 0.000 1.277 100 F CB 0.029 39.008 39.000 -0.035 0.000 1.632 100 F HN 0.519 nan 8.300 nan 0.000 0.619 101 G N 3.804 112.539 108.800 -0.108 0.000 2.345 101 G HA2 0.158 4.118 3.960 0.000 0.000 0.310 101 G HA3 0.158 4.118 3.960 0.000 0.000 0.310 101 G C -3.195 171.601 174.900 -0.173 0.000 1.476 101 G CA -1.289 43.707 45.100 -0.173 0.000 0.978 101 G HN 0.205 nan 8.290 nan 0.000 0.656 102 P HA 0.475 nan 4.420 nan 0.000 0.271 102 P C -0.448 176.598 177.300 -0.423 0.000 1.238 102 P CA -0.372 62.556 63.100 -0.287 0.000 0.794 102 P CB 1.281 32.794 31.700 -0.311 0.000 0.959 103 V N -0.303 119.434 119.914 -0.294 0.000 2.882 103 V HA 0.254 4.374 4.120 0.000 0.000 0.295 103 V C -0.586 175.554 176.094 0.077 0.000 1.273 103 V CA -0.513 61.703 62.300 -0.140 0.000 0.949 103 V CB 1.993 33.776 31.823 -0.066 0.000 1.071 103 V HN 0.683 nan 8.190 nan 0.000 0.432 104 T N 5.361 119.995 114.554 0.132 0.000 2.902 104 T HA 0.201 4.551 4.350 0.000 0.000 0.301 104 T C 1.419 176.179 174.700 0.099 0.000 1.012 104 T CA 0.629 62.827 62.100 0.163 0.000 1.151 104 T CB 0.354 69.319 68.868 0.160 0.000 0.946 104 T HN 0.927 nan 8.240 nan 0.000 0.542 105 R N 3.314 123.872 120.500 0.096 0.000 2.280 105 R HA 0.048 4.388 4.340 0.000 0.000 0.207 105 R C 1.327 177.680 176.300 0.089 0.000 1.043 105 R CA 0.618 56.764 56.100 0.078 0.000 1.006 105 R CB -0.034 30.306 30.300 0.066 0.000 0.885 105 R HN 0.484 nan 8.270 nan 0.000 0.467 106 E N 1.167 121.429 120.200 0.104 0.000 2.396 106 E HA -0.127 4.224 4.350 0.000 0.000 0.200 106 E C 1.252 177.980 176.600 0.213 0.000 1.023 106 E CA 0.658 57.141 56.400 0.139 0.000 0.857 106 E CB -0.129 29.654 29.700 0.139 0.000 0.775 106 E HN 0.332 nan 8.360 nan 0.000 0.525 107 L N 0.152 121.473 121.223 0.165 0.000 2.622 107 L HA -0.038 4.302 4.340 0.000 0.000 0.233 107 L C 1.430 178.469 176.870 0.281 0.000 1.156 107 L CA 0.560 55.524 54.840 0.205 0.000 0.866 107 L CB -0.436 41.638 42.059 0.026 0.000 0.980 107 L HN -0.140 nan 8.230 nan 0.000 0.448 108 R N 0.270 120.885 120.500 0.192 0.000 2.878 108 R HA 0.201 4.541 4.340 0.000 0.000 0.239 108 R C -0.305 176.058 176.300 0.104 0.000 1.515 108 R CA 0.097 56.278 56.100 0.134 0.000 1.210 108 R CB -0.082 30.267 30.300 0.081 0.000 1.209 108 R HN 0.144 nan 8.270 nan 0.000 0.610 109 S N 0.652 116.413 115.700 0.101 0.000 2.564 109 S HA 0.083 4.553 4.470 0.000 0.000 0.274 109 S C 0.739 175.271 174.600 -0.113 0.000 1.124 109 S CA -0.798 57.335 58.200 -0.113 0.000 0.869 109 S CB 1.890 64.795 63.200 -0.491 0.000 1.105 109 S HN 0.685 nan 8.310 nan 0.000 0.472 110 E N 1.703 121.822 120.200 -0.135 0.000 2.130 110 E HA -0.172 4.178 4.350 0.000 0.000 0.196 110 E C 1.178 177.709 176.600 -0.115 0.000 0.998 110 E CA 1.314 57.655 56.400 -0.098 0.000 0.806 110 E CB -0.019 29.629 29.700 -0.087 0.000 0.738 110 E HN 0.553 nan 8.360 nan 0.000 0.459 111 K N -0.760 119.478 120.400 -0.270 0.000 2.280 111 K HA -0.113 4.207 4.320 0.000 0.000 0.202 111 K C 0.885 177.496 176.600 0.019 0.000 1.047 111 K CA 0.842 56.966 56.287 -0.272 0.000 0.942 111 K CB 0.076 32.177 32.500 -0.666 0.000 0.739 111 K HN 0.275 nan 8.250 nan 0.000 0.457 112 F N -0.825 119.129 119.950 0.008 0.000 2.791 112 F HA 0.183 4.710 4.527 0.000 0.000 0.316 112 F C 1.497 177.302 175.800 0.008 0.000 1.134 112 F CA -0.791 57.214 58.000 0.008 0.000 1.222 112 F CB 0.331 39.337 39.000 0.011 0.000 1.034 112 F HN -0.131 nan 8.300 nan 0.000 0.516 113 M N 1.237 120.925 119.600 0.146 0.000 2.175 113 M HA -0.128 4.352 4.480 0.000 0.000 0.264 113 M C 2.232 178.577 176.300 0.074 0.000 1.063 113 M CA 1.902 57.254 55.300 0.086 0.000 1.119 113 M CB -0.108 32.519 32.600 0.045 0.000 1.377 113 M HN -0.059 nan 8.290 nan 0.000 0.415 114 K N 0.347 120.789 120.400 0.070 0.000 2.286 114 K HA -0.101 4.219 4.320 0.000 0.000 0.203 114 K C 1.361 177.988 176.600 0.045 0.000 1.045 114 K CA 1.536 57.853 56.287 0.050 0.000 0.935 114 K CB -0.501 32.025 32.500 0.043 0.000 0.737 114 K HN 0.555 nan 8.250 nan 0.000 0.460 115 I N 0.320 120.926 120.570 0.060 0.000 2.206 115 I HA -0.190 3.980 4.170 0.000 0.000 0.239 115 I C 1.977 178.120 176.117 0.043 0.000 1.078 115 I CA 1.173 62.495 61.300 0.038 0.000 1.367 115 I CB -0.390 37.623 38.000 0.022 0.000 1.078 115 I HN 0.118 nan 8.210 nan 0.000 0.413 116 I N -1.618 118.990 120.570 0.064 0.000 3.001 116 I HA -0.111 4.059 4.170 0.000 0.000 0.268 116 I C 2.540 178.681 176.117 0.040 0.000 1.267 116 I CA 0.862 62.194 61.300 0.054 0.000 1.472 116 I CB -0.435 37.606 38.000 0.068 0.000 1.089 116 I HN 0.086 nan 8.210 nan 0.000 0.468 117 S N 1.800 117.522 115.700 0.037 0.000 2.368 117 S HA -0.034 4.436 4.470 0.000 0.000 0.224 117 S C 1.964 176.577 174.600 0.022 0.000 1.029 117 S CA 1.293 59.510 58.200 0.027 0.000 0.988 117 S CB -0.244 62.972 63.200 0.026 0.000 0.838 117 S HN 0.555 nan 8.310 nan 0.000 0.462 118 L N 0.230 121.466 121.223 0.021 0.000 2.127 118 L HA 0.297 4.637 4.340 0.000 0.000 0.203 118 L C 1.085 177.965 176.870 0.016 0.000 1.080 118 L CA 0.846 55.695 54.840 0.015 0.000 0.768 118 L CB -0.180 41.885 42.059 0.010 0.000 0.924 118 L HN 0.378 nan 8.230 nan 0.000 0.444 119 A N -0.024 122.807 122.820 0.018 0.000 3.216 119 A HA 0.385 4.705 4.320 0.000 0.000 0.321 119 A C -2.150 175.447 177.584 0.021 0.000 1.042 119 A CA -0.713 51.335 52.037 0.018 0.000 0.838 119 A CB -0.097 18.912 19.000 0.016 0.000 1.136 119 A HN -0.042 nan 8.150 nan 0.000 0.483 120 P HA 0.007 nan 4.420 nan 0.000 0.269 120 P C 0.360 177.673 177.300 0.023 0.000 1.601 120 P CA 0.216 63.330 63.100 0.025 0.000 0.831 120 P CB 0.495 32.209 31.700 0.022 0.000 1.688 121 E N 0.499 120.711 120.200 0.021 0.000 2.418 121 E HA -0.019 4.331 4.350 0.000 0.000 0.197 121 E C 1.200 177.813 176.600 0.022 0.000 1.026 121 E CA 0.114 56.525 56.400 0.018 0.000 0.862 121 E CB -0.298 29.410 29.700 0.013 0.000 0.799 121 E HN 0.256 nan 8.360 nan 0.000 0.518 122 V N 0.000 119.931 119.914 0.028 0.000 2.409 122 V HA 0.000 4.120 4.120 0.000 0.000 0.244 122 V CA 0.000 62.320 62.300 0.034 0.000 1.235 122 V CB 0.000 31.848 31.823 0.041 0.000 1.184 122 V HN 0.000 nan 8.190 nan 0.000 0.556