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 1zos_1_E DATA FIRST_RESID 1 DATA SEQUENCE MKIGIIAAMP EELAYLVQHL DNTQEQVVLG NTYHTGTIAS HEVVLVESGI DATA SEQUENCE GKVMSAMSVA ILADHFQVDA LINTGSAGAV AEGIAVGDVV IADKLAYHDV DATA SEQUENCE DVTAFGYAYG QMAQQPLYFE SDKTFVAQIQ ESLSQLDQNW HLGLIATGDS DATA SEQUENCE FVAGNDKIEA IKSHFPEVLA VEMEGAAIAQ AAHTLNLPVL VIRAMSDNAN DATA SEQUENCE HEANIFFDEF IIEAGRRSAQ VLLAFLKALD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.408 176.300 0.180 0.000 1.140 1 M CA 0.000 55.412 55.300 0.186 0.000 0.988 1 M CB 0.000 32.719 32.600 0.198 0.000 1.302 2 K N 1.688 122.169 120.400 0.135 0.000 2.276 2 K HA 0.719 5.040 4.320 0.001 0.000 0.285 2 K C -1.718 174.952 176.600 0.115 0.000 1.062 2 K CA -0.311 56.047 56.287 0.118 0.000 0.918 2 K CB 0.596 33.162 32.500 0.110 0.000 1.055 2 K HN 0.637 nan 8.250 nan 0.000 0.477 3 I N 3.179 123.801 120.570 0.088 0.000 2.436 3 I HA 0.293 4.463 4.170 0.001 0.000 0.289 3 I C 0.432 176.578 176.117 0.049 0.000 1.010 3 I CA -1.083 60.257 61.300 0.066 0.000 1.098 3 I CB 2.091 40.092 38.000 0.001 0.000 1.266 3 I HN 0.674 nan 8.210 nan 0.000 0.434 4 G N 7.042 115.880 108.800 0.063 0.000 2.325 4 G HA2 0.674 4.634 3.960 0.001 0.000 0.298 4 G HA3 0.674 4.634 3.960 0.001 0.000 0.298 4 G C -0.596 174.322 174.900 0.029 0.000 1.134 4 G CA -0.341 44.788 45.100 0.048 0.000 0.876 4 G HN 0.503 nan 8.290 nan 0.000 0.452 5 I N 2.641 123.214 120.570 0.006 0.000 2.389 5 I HA 0.371 4.542 4.170 0.001 0.000 0.288 5 I C -0.407 175.703 176.117 -0.012 0.000 0.999 5 I CA -0.567 60.730 61.300 -0.004 0.000 1.129 5 I CB 1.925 39.916 38.000 -0.015 0.000 1.288 5 I HN 0.214 nan 8.210 nan 0.000 0.444 6 I N 5.538 126.105 120.570 -0.005 0.000 2.433 6 I HA 0.698 4.869 4.170 0.001 0.000 0.292 6 I C -0.073 176.040 176.117 -0.006 0.000 1.001 6 I CA -0.471 60.822 61.300 -0.011 0.000 1.119 6 I CB 1.977 39.980 38.000 0.004 0.000 1.289 6 I HN 0.601 nan 8.210 nan 0.000 0.438 7 A N 3.813 126.626 122.820 -0.011 0.000 2.393 7 A HA 0.793 5.113 4.320 0.001 0.000 0.306 7 A C 0.474 178.065 177.584 0.011 0.000 1.050 7 A CA -0.264 51.777 52.037 0.006 0.000 0.724 7 A CB 1.644 20.646 19.000 0.003 0.000 1.248 7 A HN 0.859 nan 8.150 nan 0.000 0.424 8 A N 2.368 125.209 122.820 0.035 0.000 1.898 8 A HA 0.255 4.575 4.320 0.001 0.000 0.216 8 A C 0.988 178.599 177.584 0.045 0.000 1.181 8 A CA 1.229 53.291 52.037 0.041 0.000 0.620 8 A CB -0.248 18.789 19.000 0.062 0.000 0.819 8 A HN 0.783 nan 8.150 nan 0.000 0.442 9 M N -1.358 118.280 119.600 0.063 0.000 2.662 9 M HA 0.314 4.794 4.480 0.001 0.000 0.310 9 M C -1.841 174.481 176.300 0.036 0.000 1.204 9 M CA -2.194 53.144 55.300 0.062 0.000 0.891 9 M CB 2.134 34.802 32.600 0.114 0.000 1.732 9 M HN -0.130 nan 8.290 nan 0.000 0.467 10 P HA -0.162 nan 4.420 nan 0.000 0.216 10 P C 0.432 177.738 177.300 0.009 0.000 1.150 10 P CA 1.695 64.802 63.100 0.011 0.000 0.837 10 P CB 0.139 31.846 31.700 0.011 0.000 0.786 11 E N 0.441 120.647 120.200 0.011 0.000 2.209 11 E HA -0.168 4.182 4.350 0.001 0.000 0.196 11 E C 1.758 178.366 176.600 0.013 0.000 0.993 11 E CA 1.120 57.521 56.400 0.001 0.000 0.819 11 E CB -0.619 29.063 29.700 -0.029 0.000 0.745 11 E HN 0.523 nan 8.360 nan 0.000 0.477 12 E N -0.691 119.524 120.200 0.025 0.000 2.489 12 E HA 0.033 4.383 4.350 0.001 0.000 0.193 12 E C 1.121 177.736 176.600 0.025 0.000 1.057 12 E CA 0.064 56.482 56.400 0.030 0.000 0.866 12 E CB 0.326 30.055 29.700 0.048 0.000 0.916 12 E HN 0.103 nan 8.360 nan 0.000 0.500 13 L N -0.511 120.718 121.223 0.011 0.000 2.749 13 L HA 0.326 4.666 4.340 0.001 0.000 0.242 13 L C 1.897 178.752 176.870 -0.025 0.000 1.103 13 L CA 0.459 55.288 54.840 -0.018 0.000 0.906 13 L CB 0.176 42.201 42.059 -0.057 0.000 1.228 13 L HN 0.012 nan 8.230 nan 0.000 0.517 14 A N -0.341 122.480 122.820 0.003 0.000 1.884 14 A HA -0.350 3.970 4.320 0.001 0.000 0.219 14 A C 2.190 179.807 177.584 0.055 0.000 1.197 14 A CA 2.411 54.453 52.037 0.008 0.000 0.637 14 A CB -1.218 17.802 19.000 0.032 0.000 0.827 14 A HN 0.539 nan 8.150 nan 0.000 0.450 15 Y N 0.283 120.582 120.300 -0.001 0.000 2.165 15 Y HA -0.172 4.379 4.550 0.001 0.000 0.286 15 Y C 2.121 178.089 175.900 0.114 0.000 1.155 15 Y CA 1.912 60.053 58.100 0.069 0.000 1.164 15 Y CB -0.260 38.228 38.460 0.046 0.000 0.978 15 Y HN 0.240 nan 8.280 nan 0.000 0.513 16 L N -1.522 119.779 121.223 0.130 0.000 2.046 16 L HA -0.226 4.114 4.340 0.001 0.000 0.208 16 L C 2.299 179.137 176.870 -0.053 0.000 1.077 16 L CA 1.067 55.929 54.840 0.037 0.000 0.747 16 L CB -0.779 41.291 42.059 0.017 0.000 0.896 16 L HN 0.083 nan 8.230 nan 0.000 0.432 17 V N -0.323 119.514 119.914 -0.130 0.000 2.343 17 V HA -0.308 3.812 4.120 0.001 0.000 0.247 17 V C 2.365 178.361 176.094 -0.163 0.000 1.051 17 V CA 1.713 63.883 62.300 -0.216 0.000 1.036 17 V CB -0.602 31.019 31.823 -0.337 0.000 0.654 17 V HN 0.533 nan 8.190 nan 0.000 0.451 18 Q N -1.107 118.585 119.800 -0.180 0.000 2.364 18 Q HA -0.107 4.233 4.340 0.001 0.000 0.207 18 Q C 1.440 177.173 176.000 -0.445 0.000 0.970 18 Q CA 0.897 56.527 55.803 -0.289 0.000 0.888 18 Q CB -0.050 28.484 28.738 -0.340 0.000 0.951 18 Q HN 0.735 nan 8.270 nan 0.000 0.469 19 H N -0.598 118.330 119.070 -0.237 0.000 2.528 19 H HA 0.153 4.709 4.556 0.001 0.000 0.282 19 H C -0.448 174.810 175.328 -0.116 0.000 1.097 19 H CA -0.285 55.644 56.048 -0.199 0.000 1.121 19 H CB 0.557 30.162 29.762 -0.261 0.000 1.590 19 H HN 0.080 nan 8.280 nan 0.000 0.553 20 L N 2.699 123.900 121.223 -0.037 0.000 2.281 20 L HA 0.205 4.546 4.340 0.001 0.000 0.285 20 L C -0.168 176.692 176.870 -0.018 0.000 1.074 20 L CA -0.403 54.427 54.840 -0.017 0.000 0.817 20 L CB 0.705 42.748 42.059 -0.026 0.000 1.168 20 L HN -0.030 nan 8.230 nan 0.000 0.434 21 D N 4.367 124.766 120.400 -0.002 0.000 2.264 21 D HA 0.177 4.817 4.640 0.001 0.000 0.249 21 D C 0.182 176.486 176.300 0.006 0.000 1.070 21 D CA 0.070 54.068 54.000 -0.003 0.000 0.912 21 D CB 0.625 41.425 40.800 0.001 0.000 1.193 21 D HN 0.673 nan 8.370 nan 0.000 0.427 22 N N 0.006 118.708 118.700 0.004 0.000 2.727 22 N HA -0.154 4.587 4.740 0.001 0.000 0.249 22 N C -0.649 174.876 175.510 0.024 0.000 1.048 22 N CA 0.145 53.203 53.050 0.013 0.000 0.714 22 N CB -0.861 37.636 38.487 0.016 0.000 0.959 22 N HN 0.333 nan 8.380 nan 0.000 0.544 23 T N 1.232 115.800 114.554 0.023 0.000 2.928 23 T HA 0.122 4.472 4.350 0.001 0.000 0.305 23 T C 0.296 175.027 174.700 0.052 0.000 1.035 23 T CA 0.302 62.428 62.100 0.043 0.000 1.145 23 T CB 1.098 69.990 68.868 0.039 0.000 0.963 23 T HN 0.128 nan 8.240 nan 0.000 0.545 24 Q N 1.629 121.470 119.800 0.068 0.000 2.284 24 Q HA 0.329 4.669 4.340 0.001 0.000 0.269 24 Q C -1.270 174.756 176.000 0.043 0.000 1.026 24 Q CA -0.818 55.019 55.803 0.056 0.000 0.831 24 Q CB 2.329 31.101 28.738 0.057 0.000 1.322 24 Q HN 0.506 nan 8.270 nan 0.000 0.419 25 E N 1.905 122.111 120.200 0.009 0.000 2.216 25 E HA 0.325 4.675 4.350 0.001 0.000 0.279 25 E C -1.090 175.498 176.600 -0.020 0.000 0.997 25 E CA -0.136 56.217 56.400 -0.078 0.000 0.817 25 E CB 1.378 31.017 29.700 -0.101 0.000 1.096 25 E HN 0.259 nan 8.360 nan 0.000 0.393 26 Q N 0.884 120.682 119.800 -0.004 0.000 2.372 26 Q HA 0.552 4.892 4.340 0.001 0.000 0.273 26 Q C -1.220 174.835 176.000 0.092 0.000 1.078 26 Q CA -0.991 54.857 55.803 0.075 0.000 0.806 26 Q CB 2.661 31.502 28.738 0.173 0.000 1.332 26 Q HN 0.250 nan 8.270 nan 0.000 0.435 27 V N 2.469 122.425 119.914 0.071 0.000 2.370 27 V HA 0.434 4.555 4.120 0.001 0.000 0.279 27 V C -0.498 175.632 176.094 0.060 0.000 1.029 27 V CA -0.545 61.803 62.300 0.080 0.000 0.870 27 V CB 1.447 33.295 31.823 0.043 0.000 0.984 27 V HN 0.501 nan 8.190 nan 0.000 0.451 28 V N 5.831 125.804 119.914 0.098 0.000 2.577 28 V HA 0.419 4.539 4.120 0.001 0.000 0.303 28 V C 0.370 176.503 176.094 0.065 0.000 1.042 28 V CA -0.791 61.480 62.300 -0.049 0.000 0.872 28 V CB 1.655 33.220 31.823 -0.429 0.000 0.998 28 V HN 0.828 nan 8.190 nan 0.000 0.423 29 L N 4.647 125.888 121.223 0.029 0.000 3.737 29 L HA -0.280 4.061 4.340 0.001 0.000 0.418 29 L C 1.424 178.336 176.870 0.069 0.000 1.216 29 L CA 0.800 55.672 54.840 0.052 0.000 0.915 29 L CB -1.467 40.630 42.059 0.063 0.000 1.834 29 L HN 1.249 nan 8.230 nan 0.000 0.943 30 G N -1.211 107.625 108.800 0.061 0.000 2.162 30 G HA2 -0.337 3.624 3.960 0.001 0.000 0.260 30 G HA3 -0.337 3.624 3.960 0.001 0.000 0.260 30 G C 0.065 175.000 174.900 0.058 0.000 0.976 30 G CA 0.632 45.763 45.100 0.051 0.000 0.655 30 G HN 0.542 nan 8.290 nan 0.000 0.533 31 N N -0.213 118.549 118.700 0.103 0.000 2.272 31 N HA 0.628 5.368 4.740 0.001 0.000 0.305 31 N C -0.324 175.235 175.510 0.082 0.000 1.103 31 N CA -0.054 53.035 53.050 0.066 0.000 0.791 31 N CB 1.403 39.923 38.487 0.055 0.000 1.356 31 N HN 0.016 nan 8.380 nan 0.000 0.486 32 T N 2.666 117.179 114.554 -0.068 0.000 2.780 32 T HA 0.308 4.659 4.350 0.001 0.000 0.294 32 T C -0.828 173.674 174.700 -0.330 0.000 0.949 32 T CA 0.226 62.241 62.100 -0.140 0.000 1.074 32 T CB -0.139 68.597 68.868 -0.220 0.000 0.910 32 T HN 0.240 nan 8.240 nan 0.000 0.501 33 Y N 2.504 122.649 120.300 -0.258 0.000 2.335 33 Y HA 0.296 4.847 4.550 0.001 0.000 0.338 33 Y C 0.874 176.563 175.900 -0.352 0.000 0.977 33 Y CA -0.987 56.943 58.100 -0.283 0.000 1.114 33 Y CB 1.001 39.254 38.460 -0.343 0.000 1.182 33 Y HN 0.610 nan 8.280 nan 0.000 0.463 34 H N 2.435 121.465 119.070 -0.067 0.000 2.594 34 H HA 0.305 4.861 4.556 0.001 0.000 0.304 34 H C -0.121 175.172 175.328 -0.058 0.000 1.068 34 H CA -0.456 55.566 56.048 -0.044 0.000 1.308 34 H CB 1.052 30.782 29.762 -0.052 0.000 1.409 34 H HN 0.633 nan 8.280 nan 0.000 0.460 35 T N 0.980 115.574 114.554 0.066 0.000 2.895 35 T HA 0.725 5.075 4.350 0.001 0.000 0.283 35 T C 0.737 175.474 174.700 0.063 0.000 1.014 35 T CA -0.362 61.768 62.100 0.049 0.000 1.037 35 T CB 2.426 71.345 68.868 0.086 0.000 1.006 35 T HN 0.802 nan 8.240 nan 0.000 0.468 36 G N 1.027 109.859 108.800 0.053 0.000 2.404 36 G HA2 0.502 4.462 3.960 0.001 0.000 0.253 36 G HA3 0.502 4.462 3.960 0.001 0.000 0.253 36 G C -0.721 174.204 174.900 0.041 0.000 1.253 36 G CA -0.174 44.953 45.100 0.045 0.000 0.917 36 G HN 1.479 nan 8.290 nan 0.000 0.480 37 T N -1.862 112.711 114.554 0.033 0.000 2.903 37 T HA 0.776 5.126 4.350 0.001 0.000 0.299 37 T C -0.940 173.781 174.700 0.035 0.000 1.093 37 T CA -0.673 61.450 62.100 0.038 0.000 1.002 37 T CB 2.043 70.926 68.868 0.025 0.000 1.127 37 T HN 0.853 nan 8.240 nan 0.000 0.488 38 I N 1.662 122.264 120.570 0.053 0.000 2.500 38 I HA 0.547 4.718 4.170 0.001 0.000 0.286 38 I C 0.589 176.753 176.117 0.078 0.000 1.063 38 I CA -1.046 60.283 61.300 0.048 0.000 1.062 38 I CB 1.630 39.648 38.000 0.030 0.000 1.223 38 I HN 1.205 nan 8.210 nan 0.000 0.435 39 A N 5.249 128.095 122.820 0.043 0.000 2.687 39 A HA -0.226 4.094 4.320 0.001 0.000 0.299 39 A C 1.269 178.840 177.584 -0.021 0.000 1.497 39 A CA 1.237 53.293 52.037 0.031 0.000 0.751 39 A CB -1.740 17.302 19.000 0.070 0.000 1.048 39 A HN 2.094 nan 8.150 nan 0.000 0.464 40 S N -3.461 112.216 115.700 -0.037 0.000 2.608 40 S HA -0.320 4.150 4.470 0.001 0.000 0.256 40 S C 0.075 174.607 174.600 -0.115 0.000 1.270 40 S CA 2.112 60.257 58.200 -0.093 0.000 1.465 40 S CB -2.458 60.651 63.200 -0.152 0.000 1.833 40 S HN 2.053 nan 8.310 nan 0.000 0.641 41 H N 2.961 122.011 119.070 -0.034 0.000 2.767 41 H HA 0.521 5.077 4.556 0.001 0.000 0.316 41 H C 0.465 175.787 175.328 -0.010 0.000 1.059 41 H CA 0.306 56.337 56.048 -0.029 0.000 1.461 41 H CB 0.502 30.229 29.762 -0.058 0.000 1.475 41 H HN 0.522 nan 8.280 nan 0.000 0.531 42 E N 2.803 123.076 120.200 0.121 0.000 2.344 42 E HA 0.242 4.592 4.350 0.001 0.000 0.270 42 E C -0.380 176.274 176.600 0.089 0.000 1.021 42 E CA -0.389 56.063 56.400 0.087 0.000 0.887 42 E CB 0.867 30.614 29.700 0.078 0.000 0.997 42 E HN 0.375 nan 8.360 nan 0.000 0.429 43 V N -0.283 119.668 119.914 0.062 0.000 3.130 43 V HA 0.696 4.816 4.120 0.001 0.000 0.310 43 V C -0.808 175.294 176.094 0.013 0.000 1.158 43 V CA -0.940 61.383 62.300 0.038 0.000 1.029 43 V CB 2.224 34.060 31.823 0.022 0.000 1.057 43 V HN 0.309 nan 8.190 nan 0.000 0.436 44 V N 3.067 122.969 119.914 -0.020 0.000 2.524 44 V HA 0.498 4.618 4.120 0.001 0.000 0.297 44 V C -0.414 175.644 176.094 -0.061 0.000 1.035 44 V CA -0.300 61.940 62.300 -0.100 0.000 0.867 44 V CB 1.327 32.992 31.823 -0.263 0.000 1.004 44 V HN 0.834 nan 8.190 nan 0.000 0.426 45 L N 5.044 126.253 121.223 -0.024 0.000 2.322 45 L HA 0.876 5.216 4.340 0.001 0.000 0.279 45 L C -0.417 176.433 176.870 -0.034 0.000 1.036 45 L CA -0.869 53.961 54.840 -0.017 0.000 0.807 45 L CB 1.857 43.897 42.059 -0.031 0.000 1.226 45 L HN 0.454 nan 8.230 nan 0.000 0.433 46 V N 2.027 121.876 119.914 -0.109 0.000 2.969 46 V HA 0.270 4.391 4.120 0.001 0.000 0.304 46 V C -1.161 174.837 176.094 -0.160 0.000 1.192 46 V CA -0.438 61.704 62.300 -0.264 0.000 0.962 46 V CB 2.423 33.890 31.823 -0.594 0.000 1.045 46 V HN 0.910 nan 8.190 nan 0.000 0.428 47 E N 3.243 123.354 120.200 -0.150 0.000 2.046 47 E HA 0.326 4.676 4.350 0.001 0.000 0.279 47 E C 0.831 177.374 176.600 -0.095 0.000 0.989 47 E CA 0.332 56.686 56.400 -0.078 0.000 0.798 47 E CB 1.478 31.155 29.700 -0.039 0.000 1.086 47 E HN 0.900 nan 8.360 nan 0.000 0.399 48 S N 3.291 118.956 115.700 -0.059 0.000 2.414 48 S HA 0.220 4.690 4.470 0.001 0.000 0.227 48 S C 1.028 175.622 174.600 -0.010 0.000 1.022 48 S CA 0.384 58.562 58.200 -0.035 0.000 0.958 48 S CB -0.090 63.105 63.200 -0.007 0.000 0.797 48 S HN 0.820 nan 8.310 nan 0.000 0.493 49 G N 0.425 109.225 108.800 -0.000 0.000 2.555 49 G HA2 0.023 3.983 3.960 0.001 0.000 0.686 49 G HA3 0.023 3.983 3.960 0.001 0.000 0.686 49 G C -0.856 174.055 174.900 0.018 0.000 1.275 49 G CA -0.640 44.466 45.100 0.010 0.000 0.871 49 G HN 0.454 nan 8.290 nan 0.000 0.603 50 I N 1.641 122.222 120.570 0.019 0.000 2.519 50 I HA 0.572 4.743 4.170 0.001 0.000 0.287 50 I C 1.159 177.286 176.117 0.016 0.000 1.047 50 I CA 1.125 62.437 61.300 0.020 0.000 1.381 50 I CB 1.077 39.084 38.000 0.011 0.000 1.417 50 I HN 2.062 nan 8.210 nan 0.000 0.540 51 G N 4.694 113.507 108.800 0.021 0.000 2.541 51 G HA2 -0.153 3.807 3.960 0.001 0.000 0.686 51 G HA3 -0.153 3.807 3.960 0.001 0.000 0.686 51 G C 0.071 174.982 174.900 0.018 0.000 1.286 51 G CA -0.586 44.524 45.100 0.018 0.000 0.894 51 G HN 0.617 nan 8.290 nan 0.000 0.575 52 K N -0.484 119.923 120.400 0.012 0.000 2.026 52 K HA -0.005 4.316 4.320 0.001 0.000 0.208 52 K C 2.649 179.253 176.600 0.007 0.000 1.048 52 K CA 1.751 58.047 56.287 0.015 0.000 0.929 52 K CB -0.285 32.206 32.500 -0.014 0.000 0.713 52 K HN 0.319 nan 8.250 nan 0.000 0.439 53 V N 1.595 121.508 119.914 -0.002 0.000 2.261 53 V HA -0.267 3.854 4.120 0.001 0.000 0.246 53 V C 2.370 178.472 176.094 0.014 0.000 1.047 53 V CA 1.558 63.859 62.300 0.002 0.000 1.015 53 V CB -0.348 31.474 31.823 -0.002 0.000 0.642 53 V HN 0.327 nan 8.190 nan 0.000 0.446 54 M N 0.874 120.483 119.600 0.015 0.000 2.086 54 M HA -0.127 4.353 4.480 0.001 0.000 0.261 54 M C 2.562 178.878 176.300 0.026 0.000 1.067 54 M CA 2.373 57.686 55.300 0.021 0.000 1.116 54 M CB -1.760 30.850 32.600 0.017 0.000 1.348 54 M HN 0.640 nan 8.290 nan 0.000 0.407 55 S N 0.636 116.350 115.700 0.022 0.000 2.383 55 S HA -0.017 4.453 4.470 0.001 0.000 0.227 55 S C 2.162 176.779 174.600 0.028 0.000 1.026 55 S CA 1.168 59.382 58.200 0.023 0.000 0.981 55 S CB -0.767 62.444 63.200 0.017 0.000 0.818 55 S HN 0.431 nan 8.310 nan 0.000 0.472 56 A N 2.147 124.981 122.820 0.023 0.000 1.933 56 A HA 0.087 4.407 4.320 0.001 0.000 0.218 56 A C 2.373 179.981 177.584 0.040 0.000 1.175 56 A CA 1.620 53.671 52.037 0.023 0.000 0.628 56 A CB -0.788 18.220 19.000 0.014 0.000 0.814 56 A HN 0.578 nan 8.150 nan 0.000 0.444 57 M N 0.373 120.001 119.600 0.046 0.000 2.117 57 M HA -0.164 4.316 4.480 0.001 0.000 0.262 57 M C 2.542 178.903 176.300 0.102 0.000 1.065 57 M CA 1.849 57.188 55.300 0.065 0.000 1.114 57 M CB -0.504 32.133 32.600 0.062 0.000 1.361 57 M HN 0.673 nan 8.290 nan 0.000 0.408 58 S N 0.052 115.814 115.700 0.105 0.000 2.382 58 S HA -0.098 4.372 4.470 0.001 0.000 0.228 58 S C 1.814 176.510 174.600 0.160 0.000 1.027 58 S CA 1.372 59.666 58.200 0.156 0.000 0.991 58 S CB -1.012 62.240 63.200 0.088 0.000 0.823 58 S HN 0.288 nan 8.310 nan 0.000 0.469 59 V N 2.690 122.665 119.914 0.102 0.000 2.295 59 V HA -0.111 4.009 4.120 0.001 0.000 0.246 59 V C 3.206 179.362 176.094 0.103 0.000 1.049 59 V CA 1.676 64.031 62.300 0.092 0.000 1.024 59 V CB -1.589 30.265 31.823 0.052 0.000 0.648 59 V HN 0.686 nan 8.190 nan 0.000 0.447 60 A N -0.028 122.845 122.820 0.088 0.000 1.908 60 A HA -0.209 4.111 4.320 0.001 0.000 0.218 60 A C 2.172 179.817 177.584 0.101 0.000 1.181 60 A CA 2.156 54.240 52.037 0.079 0.000 0.627 60 A CB -0.570 18.467 19.000 0.061 0.000 0.818 60 A HN 0.528 nan 8.150 nan 0.000 0.445 61 I N -0.612 120.036 120.570 0.130 0.000 2.252 61 I HA -0.217 3.953 4.170 0.001 0.000 0.245 61 I C 2.354 178.606 176.117 0.225 0.000 1.102 61 I CA 0.909 62.290 61.300 0.134 0.000 1.385 61 I CB -0.336 37.728 38.000 0.106 0.000 1.064 61 I HN 0.279 nan 8.210 nan 0.000 0.414 62 L N 0.587 121.973 121.223 0.272 0.000 2.046 62 L HA -0.208 4.133 4.340 0.001 0.000 0.208 62 L C 2.824 179.847 176.870 0.255 0.000 1.077 62 L CA 1.440 56.471 54.840 0.318 0.000 0.747 62 L CB -0.642 41.549 42.059 0.220 0.000 0.896 62 L HN 0.250 nan 8.230 nan 0.000 0.432 63 A N -0.472 122.449 122.820 0.167 0.000 1.872 63 A HA -0.233 4.087 4.320 0.001 0.000 0.214 63 A C 1.945 179.585 177.584 0.094 0.000 1.187 63 A CA 1.991 54.099 52.037 0.119 0.000 0.614 63 A CB -0.469 18.581 19.000 0.084 0.000 0.826 63 A HN 0.415 nan 8.150 nan 0.000 0.442 64 D N -2.194 118.254 120.400 0.080 0.000 2.146 64 D HA -0.131 4.510 4.640 0.001 0.000 0.209 64 D C 1.963 178.255 176.300 -0.014 0.000 0.973 64 D CA 1.167 55.184 54.000 0.029 0.000 0.860 64 D CB -0.281 40.530 40.800 0.019 0.000 1.015 64 D HN 0.449 nan 8.370 nan 0.000 0.465 65 H N -0.963 118.032 119.070 -0.126 0.000 2.326 65 H HA -0.060 4.497 4.556 0.001 0.000 0.301 65 H C 1.289 176.323 175.328 -0.490 0.000 1.081 65 H CA 1.274 57.112 56.048 -0.351 0.000 1.334 65 H CB -0.179 29.279 29.762 -0.507 0.000 1.385 65 H HN 0.241 nan 8.280 nan 0.000 0.504 66 F N 0.606 120.635 119.950 0.131 0.000 2.749 66 F HA 0.128 4.656 4.527 0.001 0.000 0.300 66 F C 0.864 176.698 175.800 0.056 0.000 1.103 66 F CA -0.074 57.983 58.000 0.095 0.000 1.342 66 F CB 0.371 39.419 39.000 0.081 0.000 1.098 66 F HN -0.028 nan 8.300 nan 0.000 0.586 67 Q N 0.845 120.741 119.800 0.160 0.000 2.451 67 Q HA -0.161 4.179 4.340 0.001 0.000 0.305 67 Q C -0.001 176.077 176.000 0.130 0.000 1.345 67 Q CA 0.737 56.604 55.803 0.107 0.000 0.854 67 Q CB -2.296 26.476 28.738 0.056 0.000 1.162 67 Q HN 0.388 nan 8.270 nan 0.000 0.440 68 V N -2.750 117.260 119.914 0.160 0.000 3.051 68 V HA 0.201 4.321 4.120 0.001 0.000 0.306 68 V C 1.077 177.239 176.094 0.113 0.000 1.083 68 V CA 0.153 62.536 62.300 0.139 0.000 1.104 68 V CB 1.047 32.954 31.823 0.140 0.000 1.027 68 V HN 0.113 nan 8.190 nan 0.000 0.483 69 D N 1.456 121.925 120.400 0.114 0.000 2.407 69 D HA 0.510 5.150 4.640 0.001 0.000 0.208 69 D C 0.457 176.836 176.300 0.132 0.000 1.083 69 D CA 1.142 55.207 54.000 0.108 0.000 0.844 69 D CB 1.271 42.133 40.800 0.103 0.000 0.967 69 D HN 0.983 nan 8.370 nan 0.000 0.506 70 A N 0.248 123.162 122.820 0.157 0.000 2.610 70 A HA 0.711 5.032 4.320 0.001 0.000 0.291 70 A C -1.788 175.897 177.584 0.169 0.000 1.086 70 A CA -0.571 51.595 52.037 0.215 0.000 0.677 70 A CB 1.170 20.395 19.000 0.374 0.000 1.278 70 A HN 0.040 nan 8.150 nan 0.000 0.414 71 L N 0.945 122.275 121.223 0.179 0.000 2.410 71 L HA 0.673 5.013 4.340 0.001 0.000 0.270 71 L C -1.110 175.817 176.870 0.095 0.000 0.983 71 L CA -0.242 54.666 54.840 0.113 0.000 0.822 71 L CB 1.999 44.111 42.059 0.089 0.000 1.285 71 L HN 0.620 nan 8.230 nan 0.000 0.409 72 I N 2.292 122.886 120.570 0.039 0.000 2.533 72 I HA 0.352 4.523 4.170 0.001 0.000 0.290 72 I C -0.856 175.259 176.117 -0.004 0.000 1.056 72 I CA -0.571 60.729 61.300 -0.001 0.000 1.057 72 I CB 2.352 40.322 38.000 -0.051 0.000 1.240 72 I HN 0.527 nan 8.210 nan 0.000 0.423 73 N N 3.268 121.962 118.700 -0.010 0.000 2.399 73 N HA 0.516 5.256 4.740 0.001 0.000 0.295 73 N C -1.084 174.419 175.510 -0.011 0.000 1.048 73 N CA -0.081 52.966 53.050 -0.005 0.000 0.886 73 N CB 1.889 40.376 38.487 -0.001 0.000 1.185 73 N HN 0.613 nan 8.380 nan 0.000 0.487 74 T N 1.279 115.832 114.554 -0.001 0.000 2.900 74 T HA 0.843 5.194 4.350 0.001 0.000 0.295 74 T C -0.308 174.406 174.700 0.022 0.000 1.044 74 T CA 0.210 62.311 62.100 0.002 0.000 0.995 74 T CB 0.723 69.590 68.868 -0.002 0.000 1.072 74 T HN 0.805 nan 8.240 nan 0.000 0.473 75 G N 1.894 110.713 108.800 0.032 0.000 2.398 75 G HA2 0.418 4.378 3.960 0.001 0.000 0.251 75 G HA3 0.418 4.378 3.960 0.001 0.000 0.251 75 G C -0.759 174.191 174.900 0.084 0.000 1.277 75 G CA 0.017 45.154 45.100 0.062 0.000 0.927 75 G HN 1.361 nan 8.290 nan 0.000 0.477 76 S N -0.724 115.061 115.700 0.143 0.000 2.690 76 S HA 0.983 5.454 4.470 0.001 0.000 0.291 76 S C 0.038 174.750 174.600 0.188 0.000 1.138 76 S CA 0.540 58.853 58.200 0.188 0.000 1.013 76 S CB 1.814 65.202 63.200 0.312 0.000 1.053 76 S HN 2.480 nan 8.310 nan 0.000 0.539 77 A N 0.293 123.218 122.820 0.175 0.000 2.599 77 A HA 0.815 5.136 4.320 0.001 0.000 0.290 77 A C -0.219 177.431 177.584 0.110 0.000 1.101 77 A CA -0.542 51.569 52.037 0.124 0.000 0.674 77 A CB 0.700 19.745 19.000 0.075 0.000 1.277 77 A HN 1.490 nan 8.150 nan 0.000 0.419 78 G N 0.053 108.874 108.800 0.035 0.000 2.332 78 G HA2 0.672 4.632 3.960 0.001 0.000 0.310 78 G HA3 0.672 4.632 3.960 0.001 0.000 0.310 78 G C 0.130 175.019 174.900 -0.018 0.000 1.123 78 G CA 0.354 45.450 45.100 -0.006 0.000 0.873 78 G HN 1.679 nan 8.290 nan 0.000 0.460 79 A N 1.723 124.538 122.820 -0.009 0.000 2.409 79 A HA 0.494 4.815 4.320 0.001 0.000 0.267 79 A C 1.209 178.759 177.584 -0.056 0.000 1.127 79 A CA 0.099 52.115 52.037 -0.035 0.000 0.795 79 A CB 0.825 19.807 19.000 -0.029 0.000 1.061 79 A HN 1.584 nan 8.150 nan 0.000 0.502 80 V N -0.129 119.746 119.914 -0.065 0.000 3.473 80 V HA 0.517 4.637 4.120 0.001 0.000 0.253 80 V C 1.028 177.084 176.094 -0.064 0.000 1.340 80 V CA 0.619 62.880 62.300 -0.065 0.000 1.103 80 V CB -1.116 30.670 31.823 -0.060 0.000 0.881 80 V HN 1.144 nan 8.190 nan 0.000 0.451 81 A N 1.791 124.564 122.820 -0.079 0.000 2.440 81 A HA 0.440 4.761 4.320 0.001 0.000 0.251 81 A C 0.351 177.881 177.584 -0.090 0.000 1.089 81 A CA -0.143 51.844 52.037 -0.083 0.000 0.779 81 A CB -0.114 18.820 19.000 -0.110 0.000 1.022 81 A HN 0.465 nan 8.150 nan 0.000 0.492 82 E N 0.832 120.991 120.200 -0.068 0.000 2.465 82 E HA 0.271 4.622 4.350 0.001 0.000 0.260 82 E C 1.283 177.843 176.600 -0.066 0.000 0.980 82 E CA 1.514 57.879 56.400 -0.058 0.000 0.927 82 E CB 0.502 30.176 29.700 -0.044 0.000 0.934 82 E HN 1.365 nan 8.360 nan 0.000 0.459 83 G N 3.055 111.822 108.800 -0.054 0.000 2.258 83 G HA2 -0.278 3.683 3.960 0.001 0.000 0.233 83 G HA3 -0.278 3.683 3.960 0.001 0.000 0.233 83 G C 0.448 175.317 174.900 -0.051 0.000 1.006 83 G CA -0.095 44.978 45.100 -0.044 0.000 0.620 83 G HN 0.493 nan 8.290 nan 0.000 0.511 84 I N 2.410 122.913 120.570 -0.113 0.000 2.471 84 I HA 0.488 4.659 4.170 0.001 0.000 0.286 84 I C 0.989 177.082 176.117 -0.041 0.000 1.079 84 I CA 0.147 61.362 61.300 -0.141 0.000 1.398 84 I CB 1.235 39.062 38.000 -0.289 0.000 1.403 84 I HN 0.383 nan 8.210 nan 0.000 0.530 85 A N 6.557 129.387 122.820 0.017 0.000 2.282 85 A HA 0.597 4.917 4.320 0.001 0.000 0.319 85 A C -0.167 177.413 177.584 -0.006 0.000 1.121 85 A CA -0.542 51.500 52.037 0.009 0.000 0.836 85 A CB 0.963 19.969 19.000 0.010 0.000 1.146 85 A HN 0.447 nan 8.150 nan 0.000 0.494 86 V N 1.045 120.936 119.914 -0.037 0.000 2.673 86 V HA 0.406 4.527 4.120 0.001 0.000 0.303 86 V C 1.596 177.587 176.094 -0.172 0.000 1.046 86 V CA 1.952 64.179 62.300 -0.121 0.000 1.126 86 V CB 0.318 31.986 31.823 -0.258 0.000 0.934 86 V HN 1.943 nan 8.190 nan 0.000 0.487 87 G N 3.694 112.405 108.800 -0.148 0.000 2.234 87 G HA2 -0.191 3.769 3.960 0.001 0.000 0.235 87 G HA3 -0.191 3.769 3.960 0.001 0.000 0.235 87 G C -0.000 174.885 174.900 -0.025 0.000 0.997 87 G CA 0.072 45.106 45.100 -0.111 0.000 0.623 87 G HN 0.671 nan 8.290 nan 0.000 0.514 88 D N 0.163 120.576 120.400 0.022 0.000 2.368 88 D HA 0.499 5.139 4.640 0.001 0.000 0.240 88 D C 0.485 176.853 176.300 0.115 0.000 1.169 88 D CA 0.128 54.187 54.000 0.098 0.000 0.906 88 D CB 1.632 42.569 40.800 0.228 0.000 1.187 88 D HN 0.231 nan 8.370 nan 0.000 0.435 89 V N 1.586 121.588 119.914 0.146 0.000 2.459 89 V HA 0.351 4.471 4.120 0.001 0.000 0.295 89 V C -0.071 176.152 176.094 0.215 0.000 1.029 89 V CA -0.751 61.630 62.300 0.135 0.000 0.874 89 V CB 1.964 33.840 31.823 0.088 0.000 0.985 89 V HN 0.213 nan 8.190 nan 0.000 0.438 90 V N 6.256 126.270 119.914 0.167 0.000 2.409 90 V HA 0.496 4.616 4.120 0.001 0.000 0.291 90 V C -0.437 175.725 176.094 0.112 0.000 1.020 90 V CA -0.479 61.929 62.300 0.179 0.000 0.848 90 V CB 1.672 33.566 31.823 0.119 0.000 0.990 90 V HN 0.670 nan 8.190 nan 0.000 0.430 91 I N 4.316 124.964 120.570 0.130 0.000 2.321 91 I HA 0.574 4.744 4.170 0.001 0.000 0.291 91 I C 0.702 176.854 176.117 0.057 0.000 0.998 91 I CA 0.008 61.340 61.300 0.053 0.000 1.227 91 I CB 1.624 39.641 38.000 0.028 0.000 1.368 91 I HN 0.670 nan 8.210 nan 0.000 0.466 92 A N 4.702 127.537 122.820 0.026 0.000 2.354 92 A HA 0.357 4.678 4.320 0.001 0.000 0.281 92 A C 0.729 178.330 177.584 0.028 0.000 1.174 92 A CA -0.479 51.576 52.037 0.029 0.000 0.828 92 A CB -0.023 18.989 19.000 0.021 0.000 1.099 92 A HN 0.795 nan 8.150 nan 0.000 0.516 93 D N 1.931 122.350 120.400 0.032 0.000 2.333 93 D HA 0.065 4.706 4.640 0.001 0.000 0.208 93 D C 0.289 176.602 176.300 0.020 0.000 0.984 93 D CA 1.030 55.046 54.000 0.026 0.000 0.873 93 D CB 0.219 41.033 40.800 0.023 0.000 0.935 93 D HN 0.493 nan 8.370 nan 0.000 0.521 94 K N -0.717 119.695 120.400 0.020 0.000 2.556 94 K HA 0.579 4.899 4.320 0.001 0.000 0.274 94 K C -1.493 175.150 176.600 0.071 0.000 0.966 94 K CA -0.800 55.511 56.287 0.040 0.000 0.865 94 K CB 2.383 34.860 32.500 -0.039 0.000 1.444 94 K HN -0.126 nan 8.250 nan 0.000 0.433 95 L N 0.737 122.033 121.223 0.122 0.000 2.393 95 L HA 0.859 5.200 4.340 0.001 0.000 0.260 95 L C -1.145 175.753 176.870 0.047 0.000 1.002 95 L CA -0.563 54.314 54.840 0.062 0.000 0.818 95 L CB 2.237 44.307 42.059 0.019 0.000 1.369 95 L HN 0.857 nan 8.230 nan 0.000 0.412 96 A N 0.559 123.279 122.820 -0.165 0.000 2.612 96 A HA 0.730 5.050 4.320 0.001 0.000 0.293 96 A C -1.980 175.352 177.584 -0.421 0.000 1.075 96 A CA -0.516 51.304 52.037 -0.362 0.000 0.680 96 A CB 0.822 19.458 19.000 -0.606 0.000 1.279 96 A HN 0.510 nan 8.150 nan 0.000 0.411 97 Y N 0.936 121.116 120.300 -0.201 0.000 2.304 97 Y HA 0.346 4.897 4.550 0.001 0.000 0.328 97 Y C 1.546 177.350 175.900 -0.160 0.000 1.123 97 Y CA 0.507 58.484 58.100 -0.205 0.000 1.218 97 Y CB 1.056 39.421 38.460 -0.158 0.000 1.207 97 Y HN 0.968 nan 8.280 nan 0.000 0.495 98 H N -1.520 117.633 119.070 0.137 0.000 2.622 98 H HA 0.097 4.653 4.556 0.001 0.000 0.269 98 H C 0.119 175.634 175.328 0.312 0.000 0.977 98 H CA 0.271 56.498 56.048 0.300 0.000 1.179 98 H CB 0.146 30.050 29.762 0.236 0.000 1.458 98 H HN 0.584 nan 8.280 nan 0.000 0.531 99 D N 0.481 120.894 120.400 0.021 0.000 2.538 99 D HA 0.116 4.756 4.640 0.001 0.000 0.231 99 D C -0.503 175.730 176.300 -0.111 0.000 1.229 99 D CA -0.399 53.633 54.000 0.053 0.000 0.828 99 D CB -0.270 40.501 40.800 -0.048 0.000 1.035 99 D HN 0.189 nan 8.370 nan 0.000 0.495 100 V N 0.935 120.694 119.914 -0.259 0.000 2.417 100 V HA 0.370 4.490 4.120 0.001 0.000 0.291 100 V C -0.749 175.011 176.094 -0.557 0.000 1.024 100 V CA -0.653 61.436 62.300 -0.351 0.000 0.861 100 V CB 1.790 33.425 31.823 -0.313 0.000 0.985 100 V HN 0.083 nan 8.190 nan 0.000 0.436 101 D N 4.115 124.326 120.400 -0.315 0.000 2.421 101 D HA 0.383 5.023 4.640 0.001 0.000 0.254 101 D C -0.368 175.894 176.300 -0.064 0.000 1.238 101 D CA -0.173 53.693 54.000 -0.224 0.000 0.919 101 D CB 1.923 42.719 40.800 -0.007 0.000 1.152 101 D HN 0.252 nan 8.370 nan 0.000 0.552 102 V N 3.393 123.295 119.914 -0.020 0.000 2.991 102 V HA 0.034 4.154 4.120 0.001 0.000 0.355 102 V C 2.033 178.291 176.094 0.275 0.000 1.384 102 V CA 0.413 62.800 62.300 0.146 0.000 1.171 102 V CB 0.228 32.103 31.823 0.086 0.000 1.190 102 V HN 0.683 nan 8.190 nan 0.000 0.540 103 T N -1.512 113.133 114.554 0.153 0.000 2.962 103 T HA -0.107 4.244 4.350 0.001 0.000 0.270 103 T C 1.929 176.678 174.700 0.081 0.000 1.088 103 T CA 1.415 63.603 62.100 0.148 0.000 1.127 103 T CB -0.066 68.879 68.868 0.128 0.000 0.883 103 T HN 0.492 nan 8.240 nan 0.000 0.493 104 A N 0.649 123.471 122.820 0.003 0.000 2.076 104 A HA 0.147 4.467 4.320 0.001 0.000 0.220 104 A C 1.633 179.050 177.584 -0.279 0.000 1.160 104 A CA 0.860 52.791 52.037 -0.176 0.000 0.653 104 A CB -0.943 17.872 19.000 -0.310 0.000 0.801 104 A HN 0.576 nan 8.150 nan 0.000 0.455 105 F N -1.396 118.583 119.950 0.048 0.000 2.727 105 F HA 0.370 4.898 4.527 0.000 0.000 0.302 105 F C 1.842 177.544 175.800 -0.163 0.000 1.097 105 F CA 0.545 58.526 58.000 -0.031 0.000 1.330 105 F CB 0.364 39.379 39.000 0.025 0.000 1.084 105 F HN 0.351 nan 8.300 nan 0.000 0.578 106 G N -1.274 107.545 108.800 0.030 0.000 2.201 106 G HA2 -0.272 3.688 3.960 0.001 0.000 0.212 106 G HA3 -0.272 3.688 3.960 0.001 0.000 0.212 106 G C 0.084 174.956 174.900 -0.047 0.000 0.994 106 G CA -0.649 44.424 45.100 -0.046 0.000 0.644 106 G HN 0.187 nan 8.290 nan 0.000 0.508 107 Y N 1.412 121.761 120.300 0.083 0.000 2.457 107 Y HA 0.514 5.064 4.550 0.000 0.000 0.341 107 Y C 1.236 177.151 175.900 0.024 0.000 1.240 107 Y CA 0.316 58.442 58.100 0.043 0.000 1.437 107 Y CB 0.598 39.081 38.460 0.038 0.000 1.328 107 Y HN 0.464 nan 8.280 nan 0.000 0.588 108 A N 2.323 125.256 122.820 0.188 0.000 2.386 108 A HA 0.140 4.460 4.320 0.001 0.000 0.248 108 A C -0.914 176.718 177.584 0.079 0.000 1.082 108 A CA -0.467 51.633 52.037 0.105 0.000 0.789 108 A CB -0.295 18.739 19.000 0.058 0.000 1.025 108 A HN 0.717 nan 8.150 nan 0.000 0.490 109 Y N 0.861 121.145 120.300 -0.027 0.000 2.610 109 Y HA 0.332 4.882 4.550 0.001 0.000 0.332 109 Y C 1.444 177.323 175.900 -0.036 0.000 1.201 109 Y CA 1.482 59.532 58.100 -0.082 0.000 1.465 109 Y CB 0.343 38.674 38.460 -0.215 0.000 1.283 109 Y HN 1.444 nan 8.280 nan 0.000 0.563 110 G N 3.691 112.053 108.800 -0.729 0.000 2.217 110 G HA2 -0.311 3.649 3.960 0.001 0.000 0.246 110 G HA3 -0.311 3.649 3.960 0.001 0.000 0.246 110 G C 0.148 174.995 174.900 -0.089 0.000 0.990 110 G CA 0.182 45.139 45.100 -0.237 0.000 0.627 110 G HN 0.779 nan 8.290 nan 0.000 0.522 111 Q N 0.708 120.428 119.800 -0.132 0.000 2.314 111 Q HA 0.639 4.980 4.340 0.001 0.000 0.257 111 Q C 0.535 176.395 176.000 -0.234 0.000 0.975 111 Q CA -0.800 54.921 55.803 -0.136 0.000 0.933 111 Q CB 0.490 29.177 28.738 -0.084 0.000 1.195 111 Q HN 0.387 nan 8.270 nan 0.000 0.426 112 M N 3.753 123.261 119.600 -0.154 0.000 2.243 112 M HA 0.343 4.823 4.480 0.001 0.000 0.341 112 M C -0.773 175.242 176.300 -0.475 0.000 1.130 112 M CA 0.036 55.202 55.300 -0.224 0.000 1.162 112 M CB 0.737 33.328 32.600 -0.015 0.000 1.497 112 M HN 0.666 nan 8.290 nan 0.000 0.456 113 A N 4.050 126.538 122.820 -0.553 0.000 2.531 113 A HA 0.186 4.506 4.320 0.001 0.000 0.236 113 A C 0.386 177.796 177.584 -0.290 0.000 1.062 113 A CA 0.488 52.117 52.037 -0.681 0.000 0.760 113 A CB -0.501 18.315 19.000 -0.306 0.000 0.995 113 A HN 0.968 nan 8.150 nan 0.000 0.501 114 Q N -1.208 118.517 119.800 -0.126 0.000 2.460 114 Q HA -0.188 4.152 4.340 0.001 0.000 0.248 114 Q C -0.380 175.648 176.000 0.046 0.000 0.847 114 Q CA 1.448 57.268 55.803 0.027 0.000 1.214 114 Q CB -1.355 27.394 28.738 0.018 0.000 1.523 114 Q HN 0.844 nan 8.270 nan 0.000 0.602 115 Q N -0.303 119.490 119.800 -0.012 0.000 2.451 115 Q HA 0.554 4.894 4.340 0.001 0.000 0.281 115 Q C -2.443 173.512 176.000 -0.076 0.000 1.099 115 Q CA -1.901 53.927 55.803 0.043 0.000 0.806 115 Q CB 1.891 30.715 28.738 0.144 0.000 1.419 115 Q HN -0.076 nan 8.270 nan 0.000 0.427 116 P HA 0.101 nan 4.420 nan 0.000 0.276 116 P C 0.568 177.578 177.300 -0.483 0.000 1.252 116 P CA -0.442 62.476 63.100 -0.304 0.000 0.802 116 P CB 1.085 32.545 31.700 -0.400 0.000 1.035 117 L N 1.512 122.529 121.223 -0.343 0.000 2.027 117 L HA 0.033 4.374 4.340 0.001 0.000 0.206 117 L C 0.463 176.912 176.870 -0.702 0.000 1.074 117 L CA 1.569 56.153 54.840 -0.428 0.000 0.745 117 L CB -1.054 40.807 42.059 -0.330 0.000 0.898 117 L HN 0.269 nan 8.230 nan 0.000 0.433 118 Y N -1.569 118.478 120.300 -0.422 0.000 2.409 118 Y HA 0.482 5.032 4.550 0.001 0.000 0.339 118 Y C -0.684 174.826 175.900 -0.649 0.000 1.033 118 Y CA -0.895 56.953 58.100 -0.420 0.000 1.094 118 Y CB 1.201 39.563 38.460 -0.162 0.000 1.210 118 Y HN -0.198 nan 8.280 nan 0.000 0.456 119 F N 1.338 121.285 119.950 -0.003 0.000 2.444 119 F HA 0.403 4.930 4.527 0.000 0.000 0.342 119 F C -0.085 175.709 175.800 -0.011 0.000 1.121 119 F CA -1.127 56.820 58.000 -0.088 0.000 0.997 119 F CB 1.255 40.173 39.000 -0.137 0.000 1.130 119 F HN 0.376 nan 8.300 nan 0.000 0.454 120 E N 1.442 121.730 120.200 0.147 0.000 2.175 120 E HA 0.377 4.727 4.350 0.001 0.000 0.278 120 E C -0.556 176.106 176.600 0.102 0.000 0.969 120 E CA -0.688 55.770 56.400 0.096 0.000 0.796 120 E CB 1.518 31.252 29.700 0.056 0.000 1.104 120 E HN 0.462 nan 8.360 nan 0.000 0.395 121 S N 1.754 117.502 115.700 0.080 0.000 2.579 121 S HA -0.043 4.427 4.470 0.001 0.000 0.275 121 S C -0.092 174.546 174.600 0.063 0.000 1.345 121 S CA -0.334 57.918 58.200 0.086 0.000 1.031 121 S CB 0.477 63.721 63.200 0.074 0.000 0.892 121 S HN 0.531 nan 8.310 nan 0.000 0.529 122 D N 1.114 121.542 120.400 0.048 0.000 2.531 122 D HA 0.001 4.642 4.640 0.001 0.000 0.239 122 D C 0.987 177.262 176.300 -0.042 0.000 1.144 122 D CA 0.474 54.416 54.000 -0.098 0.000 0.869 122 D CB 0.550 41.059 40.800 -0.484 0.000 1.160 122 D HN 0.382 nan 8.370 nan 0.000 0.484 123 K N 1.768 122.144 120.400 -0.041 0.000 2.103 123 K HA -0.138 4.182 4.320 0.001 0.000 0.207 123 K C 1.856 178.468 176.600 0.020 0.000 1.048 123 K CA 1.486 57.773 56.287 -0.001 0.000 0.930 123 K CB -0.063 32.434 32.500 -0.004 0.000 0.716 123 K HN 0.476 nan 8.250 nan 0.000 0.444 124 T N 1.072 115.611 114.554 -0.024 0.000 2.737 124 T HA -0.087 4.263 4.350 0.001 0.000 0.265 124 T C 1.541 176.376 174.700 0.225 0.000 1.038 124 T CA 1.074 63.201 62.100 0.046 0.000 1.144 124 T CB -0.218 68.636 68.868 -0.023 0.000 0.866 124 T HN 0.031 nan 8.240 nan 0.000 0.434 125 F N 1.292 121.309 119.950 0.113 0.000 2.102 125 F HA -0.061 4.466 4.527 0.001 0.000 0.298 125 F C 2.569 178.364 175.800 -0.009 0.000 1.105 125 F CA -0.188 57.902 58.000 0.151 0.000 1.239 125 F CB -1.499 37.540 39.000 0.065 0.000 0.991 125 F HN -0.019 nan 8.300 nan 0.000 0.474 126 V N 0.089 120.104 119.914 0.168 0.000 2.343 126 V HA -0.297 3.823 4.120 0.001 0.000 0.247 126 V C 2.639 178.766 176.094 0.056 0.000 1.051 126 V CA 1.724 64.053 62.300 0.049 0.000 1.036 126 V CB -1.430 30.423 31.823 0.049 0.000 0.654 126 V HN 0.338 nan 8.190 nan 0.000 0.451 127 A N -0.905 121.970 122.820 0.092 0.000 1.877 127 A HA -0.278 4.042 4.320 0.001 0.000 0.216 127 A C 2.182 179.823 177.584 0.094 0.000 1.186 127 A CA 1.919 54.006 52.037 0.082 0.000 0.620 127 A CB -0.468 18.579 19.000 0.079 0.000 0.822 127 A HN 0.617 nan 8.150 nan 0.000 0.443 128 Q N -1.104 118.798 119.800 0.170 0.000 2.172 128 Q HA -0.011 4.329 4.340 0.001 0.000 0.200 128 Q C 2.055 178.176 176.000 0.201 0.000 0.964 128 Q CA 1.159 57.085 55.803 0.205 0.000 0.855 128 Q CB -0.195 28.723 28.738 0.300 0.000 0.918 128 Q HN 0.786 nan 8.270 nan 0.000 0.444 129 I N 0.689 121.342 120.570 0.138 0.000 2.394 129 I HA -0.294 3.877 4.170 0.001 0.000 0.251 129 I C 1.991 177.986 176.117 -0.204 0.000 1.136 129 I CA 1.142 62.415 61.300 -0.044 0.000 1.425 129 I CB 0.135 37.872 38.000 -0.439 0.000 1.079 129 I HN 0.249 nan 8.210 nan 0.000 0.425 130 Q N 0.074 119.764 119.800 -0.183 0.000 2.119 130 Q HA -0.276 4.064 4.340 0.001 0.000 0.201 130 Q C 2.002 177.889 176.000 -0.189 0.000 0.972 130 Q CA 1.712 57.346 55.803 -0.282 0.000 0.847 130 Q CB -0.182 28.532 28.738 -0.040 0.000 0.903 130 Q HN 0.584 nan 8.270 nan 0.000 0.433 131 E N 0.720 120.881 120.200 -0.065 0.000 2.153 131 E HA -0.168 4.182 4.350 0.001 0.000 0.194 131 E C 1.875 178.443 176.600 -0.054 0.000 0.988 131 E CA 1.396 57.781 56.400 -0.025 0.000 0.811 131 E CB 0.093 29.803 29.700 0.017 0.000 0.746 131 E HN 0.315 nan 8.360 nan 0.000 0.466 132 S N -0.218 115.437 115.700 -0.074 0.000 2.489 132 S HA 0.046 4.517 4.470 0.001 0.000 0.228 132 S C 0.961 175.468 174.600 -0.155 0.000 0.995 132 S CA -0.050 58.104 58.200 -0.077 0.000 0.934 132 S CB -0.141 63.046 63.200 -0.023 0.000 0.771 132 S HN 0.116 nan 8.310 nan 0.000 0.522 133 L N 1.282 122.329 121.223 -0.293 0.000 2.352 133 L HA 0.527 4.867 4.340 0.001 0.000 0.269 133 L C 0.399 177.167 176.870 -0.170 0.000 1.034 133 L CA -0.761 53.831 54.840 -0.412 0.000 0.806 133 L CB 1.601 42.995 42.059 -1.108 0.000 1.244 133 L HN 0.092 nan 8.230 nan 0.000 0.447 134 S N 0.164 115.864 115.700 0.001 0.000 2.513 134 S HA 0.113 4.584 4.470 0.001 0.000 0.276 134 S C 0.727 175.552 174.600 0.374 0.000 1.254 134 S CA -0.617 57.674 58.200 0.151 0.000 1.053 134 S CB 1.044 64.311 63.200 0.112 0.000 0.958 134 S HN 0.578 nan 8.310 nan 0.000 0.491 135 Q N 3.712 123.675 119.800 0.273 0.000 2.291 135 Q HA 0.011 4.351 4.340 0.001 0.000 0.205 135 Q C 1.571 177.643 176.000 0.120 0.000 0.970 135 Q CA 1.116 57.070 55.803 0.251 0.000 0.876 135 Q CB -0.182 28.647 28.738 0.152 0.000 0.935 135 Q HN 0.768 nan 8.270 nan 0.000 0.455 136 L N 0.450 121.738 121.223 0.108 0.000 2.418 136 L HA 0.004 4.345 4.340 0.001 0.000 0.218 136 L C 0.775 177.668 176.870 0.039 0.000 1.125 136 L CA 0.005 54.874 54.840 0.049 0.000 0.835 136 L CB -0.027 42.058 42.059 0.044 0.000 0.953 136 L HN -0.009 nan 8.230 nan 0.000 0.454 137 D N 0.482 120.949 120.400 0.112 0.000 2.336 137 D HA 0.009 4.650 4.640 0.001 0.000 0.249 137 D C 0.750 176.994 176.300 -0.094 0.000 1.213 137 D CA 0.038 54.099 54.000 0.102 0.000 0.870 137 D CB 1.032 42.005 40.800 0.288 0.000 1.076 137 D HN -0.006 nan 8.370 nan 0.000 0.483 138 Q N 2.718 122.430 119.800 -0.147 0.000 2.403 138 Q HA 0.055 4.396 4.340 0.001 0.000 0.203 138 Q C 0.336 176.131 176.000 -0.342 0.000 0.932 138 Q CA 0.232 55.868 55.803 -0.279 0.000 0.945 138 Q CB -0.005 28.642 28.738 -0.153 0.000 1.045 138 Q HN 0.522 nan 8.270 nan 0.000 0.511 139 N N 0.344 118.912 118.700 -0.219 0.000 2.336 139 N HA 0.002 4.742 4.740 0.001 0.000 0.189 139 N C -0.231 175.145 175.510 -0.223 0.000 1.113 139 N CA -0.026 52.924 53.050 -0.167 0.000 0.858 139 N CB 0.328 38.803 38.487 -0.020 0.000 0.970 139 N HN 0.313 nan 8.380 nan 0.000 0.471 140 W N 0.227 121.271 121.300 -0.426 0.000 2.639 140 W HA 0.540 5.201 4.660 0.001 0.000 0.347 140 W C -0.655 175.490 176.519 -0.623 0.000 1.067 140 W CA -0.482 56.643 57.345 -0.368 0.000 1.218 140 W CB 0.423 29.780 29.460 -0.172 0.000 1.393 140 W HN -0.090 nan 8.180 nan 0.000 0.557 141 H N 1.990 121.173 119.070 0.188 0.000 2.928 141 H HA 0.551 5.108 4.556 0.001 0.000 0.371 141 H C -1.373 174.069 175.328 0.189 0.000 1.186 141 H CA -0.946 55.107 56.048 0.009 0.000 1.134 141 H CB 2.946 32.692 29.762 -0.026 0.000 1.824 141 H HN 0.348 nan 8.280 nan 0.000 0.554 142 L N 1.077 122.437 121.223 0.229 0.000 2.376 142 L HA 0.667 5.008 4.340 0.001 0.000 0.275 142 L C -0.061 176.875 176.870 0.110 0.000 0.987 142 L CA 0.297 55.260 54.840 0.205 0.000 0.828 142 L CB 1.304 43.511 42.059 0.247 0.000 1.249 142 L HN 0.969 nan 8.230 nan 0.000 0.409 143 G N 3.307 112.157 108.800 0.082 0.000 2.364 143 G HA2 0.281 4.242 3.960 0.001 0.000 0.286 143 G HA3 0.281 4.242 3.960 0.001 0.000 0.286 143 G C -2.111 172.807 174.900 0.030 0.000 1.241 143 G CA -0.739 44.386 45.100 0.042 0.000 0.887 143 G HN 0.642 nan 8.290 nan 0.000 0.484 144 L N 0.870 122.107 121.223 0.023 0.000 2.331 144 L HA 0.738 5.078 4.340 0.001 0.000 0.278 144 L C -0.246 176.636 176.870 0.020 0.000 1.106 144 L CA -0.351 54.505 54.840 0.027 0.000 0.824 144 L CB 0.441 42.535 42.059 0.058 0.000 1.142 144 L HN 0.386 nan 8.230 nan 0.000 0.443 145 I N 5.259 125.834 120.570 0.009 0.000 2.406 145 I HA 0.551 4.721 4.170 0.001 0.000 0.290 145 I C -0.174 175.924 176.117 -0.032 0.000 0.999 145 I CA -0.691 60.609 61.300 0.001 0.000 1.124 145 I CB 1.750 39.755 38.000 0.008 0.000 1.289 145 I HN 0.792 nan 8.210 nan 0.000 0.441 146 A N 4.685 127.492 122.820 -0.021 0.000 2.305 146 A HA 0.792 5.112 4.320 0.001 0.000 0.322 146 A C -0.261 177.378 177.584 0.092 0.000 1.187 146 A CA -0.342 51.672 52.037 -0.039 0.000 0.825 146 A CB 0.934 19.925 19.000 -0.016 0.000 1.164 146 A HN 0.648 nan 8.150 nan 0.000 0.498 147 T N 0.858 115.405 114.554 -0.011 0.000 2.888 147 T HA 0.780 5.130 4.350 0.001 0.000 0.284 147 T C 0.181 174.736 174.700 -0.242 0.000 1.017 147 T CA 0.031 62.117 62.100 -0.023 0.000 1.022 147 T CB 1.850 70.695 68.868 -0.038 0.000 1.013 147 T HN 1.297 nan 8.240 nan 0.000 0.465 148 G N 0.317 108.976 108.800 -0.235 0.000 2.698 148 G HA2 0.462 4.423 3.960 0.001 0.000 0.293 148 G HA3 0.462 4.423 3.960 0.001 0.000 0.293 148 G C -1.164 173.693 174.900 -0.072 0.000 1.437 148 G CA -0.633 44.238 45.100 -0.381 0.000 0.852 148 G HN 0.498 nan 8.290 nan 0.000 0.499 149 D N 0.438 120.803 120.400 -0.059 0.000 2.870 149 D HA 0.419 5.059 4.640 0.001 0.000 0.241 149 D C 0.122 176.447 176.300 0.041 0.000 1.234 149 D CA 0.466 54.462 54.000 -0.006 0.000 0.844 149 D CB 0.206 40.986 40.800 -0.034 0.000 1.051 149 D HN 0.195 nan 8.370 nan 0.000 0.469 150 S N -0.250 115.504 115.700 0.089 0.000 2.541 150 S HA 0.364 4.834 4.470 0.001 0.000 0.271 150 S C -0.960 173.737 174.600 0.162 0.000 1.133 150 S CA -0.782 57.497 58.200 0.131 0.000 0.876 150 S CB 1.604 64.895 63.200 0.150 0.000 1.105 150 S HN 0.184 nan 8.310 nan 0.000 0.470 151 F N 3.184 123.137 119.950 0.005 0.000 2.404 151 F HA 0.515 5.043 4.527 0.001 0.000 0.358 151 F C -0.285 175.512 175.800 -0.005 0.000 1.120 151 F CA -0.479 57.501 58.000 -0.032 0.000 1.144 151 F CB 0.476 39.419 39.000 -0.096 0.000 1.133 151 F HN 0.275 nan 8.300 nan 0.000 0.495 152 V N 6.665 126.285 119.914 -0.491 0.000 2.427 152 V HA 0.446 4.566 4.120 0.001 0.000 0.268 152 V C 0.410 176.218 176.094 -0.477 0.000 1.046 152 V CA 0.084 62.170 62.300 -0.356 0.000 0.970 152 V CB 0.482 32.136 31.823 -0.281 0.000 1.001 152 V HN 0.912 nan 8.190 nan 0.000 0.476 153 A N 4.241 126.947 122.820 -0.189 0.000 3.365 153 A HA 0.775 5.095 4.320 0.001 0.000 0.258 153 A C 0.219 177.803 177.584 0.000 0.000 0.964 153 A CA 0.206 52.194 52.037 -0.081 0.000 0.988 153 A CB 0.407 19.473 19.000 0.110 0.000 1.193 153 A HN 1.233 nan 8.150 nan 0.000 0.508 154 G N -0.079 108.706 108.800 -0.025 0.000 2.498 154 G HA2 0.335 4.295 3.960 0.001 0.000 0.301 154 G HA3 0.335 4.295 3.960 0.001 0.000 0.301 154 G C -0.087 174.801 174.900 -0.021 0.000 1.577 154 G CA -0.580 44.528 45.100 0.014 0.000 0.868 154 G HN 0.024 nan 8.290 nan 0.000 0.599 155 N N 0.622 119.313 118.700 -0.016 0.000 2.223 155 N HA -0.112 4.628 4.740 0.001 0.000 0.185 155 N C 1.357 176.847 175.510 -0.034 0.000 1.016 155 N CA 1.263 54.294 53.050 -0.032 0.000 0.863 155 N CB 0.189 38.659 38.487 -0.030 0.000 0.983 155 N HN 0.623 nan 8.380 nan 0.000 0.429 156 D N 0.997 121.383 120.400 -0.023 0.000 2.104 156 D HA -0.164 4.476 4.640 0.001 0.000 0.194 156 D C 1.865 178.148 176.300 -0.029 0.000 0.994 156 D CA 1.079 55.065 54.000 -0.023 0.000 0.830 156 D CB -0.011 40.783 40.800 -0.010 0.000 0.959 156 D HN 0.349 nan 8.370 nan 0.000 0.452 157 K N 0.619 121.001 120.400 -0.030 0.000 2.155 157 K HA -0.040 4.280 4.320 0.001 0.000 0.203 157 K C 2.305 178.861 176.600 -0.073 0.000 1.052 157 K CA 0.424 56.686 56.287 -0.042 0.000 0.948 157 K CB -0.020 32.454 32.500 -0.043 0.000 0.728 157 K HN 0.051 nan 8.250 nan 0.000 0.448 158 I N 1.316 121.840 120.570 -0.077 0.000 2.179 158 I HA -0.281 3.889 4.170 0.001 0.000 0.242 158 I C 2.008 178.088 176.117 -0.062 0.000 1.088 158 I CA 1.548 62.798 61.300 -0.082 0.000 1.357 158 I CB -0.246 37.710 38.000 -0.073 0.000 1.051 158 I HN 0.293 nan 8.210 nan 0.000 0.409 159 E N 0.871 121.037 120.200 -0.057 0.000 2.110 159 E HA -0.215 4.135 4.350 0.001 0.000 0.193 159 E C 2.319 178.872 176.600 -0.078 0.000 0.988 159 E CA 1.271 57.635 56.400 -0.061 0.000 0.804 159 E CB -0.191 29.474 29.700 -0.058 0.000 0.745 159 E HN 0.525 nan 8.360 nan 0.000 0.458 160 A N 1.196 123.975 122.820 -0.069 0.000 1.902 160 A HA -0.170 4.150 4.320 0.001 0.000 0.217 160 A C 2.178 179.736 177.584 -0.043 0.000 1.181 160 A CA 1.086 53.075 52.037 -0.080 0.000 0.623 160 A CB -0.547 18.443 19.000 -0.017 0.000 0.818 160 A HN 0.132 nan 8.150 nan 0.000 0.443 161 I N -0.543 120.036 120.570 0.014 0.000 2.226 161 I HA -0.259 3.912 4.170 0.001 0.000 0.245 161 I C 2.370 178.578 176.117 0.151 0.000 1.100 161 I CA 1.526 62.899 61.300 0.122 0.000 1.374 161 I CB -0.258 37.709 38.000 -0.056 0.000 1.057 161 I HN 0.274 nan 8.210 nan 0.000 0.413 162 K N 0.611 121.034 120.400 0.039 0.000 2.209 162 K HA -0.138 4.183 4.320 0.001 0.000 0.204 162 K C 2.250 178.828 176.600 -0.036 0.000 1.048 162 K CA 1.637 57.944 56.287 0.033 0.000 0.940 162 K CB -0.196 32.300 32.500 -0.008 0.000 0.729 162 K HN 0.406 nan 8.250 nan 0.000 0.451 163 S N 0.442 116.050 115.700 -0.153 0.000 2.419 163 S HA -0.159 4.312 4.470 0.001 0.000 0.233 163 S C 1.699 176.076 174.600 -0.373 0.000 1.016 163 S CA 0.870 58.895 58.200 -0.291 0.000 0.974 163 S CB -0.303 62.640 63.200 -0.428 0.000 0.786 163 S HN 0.329 nan 8.310 nan 0.000 0.492 164 H N -0.319 118.653 119.070 -0.163 0.000 2.418 164 H HA 0.336 4.892 4.556 0.001 0.000 0.300 164 H C -0.362 174.617 175.328 -0.581 0.000 1.041 164 H CA 0.435 56.257 56.048 -0.376 0.000 1.364 164 H CB 0.024 29.576 29.762 -0.351 0.000 1.439 164 H HN 0.502 nan 8.280 nan 0.000 0.540 165 F N 2.179 122.240 119.950 0.185 0.000 2.564 165 F HA 0.269 4.796 4.527 0.000 0.000 0.361 165 F C -1.686 174.166 175.800 0.088 0.000 1.161 165 F CA -2.053 56.045 58.000 0.163 0.000 1.198 165 F CB 1.607 40.727 39.000 0.201 0.000 1.424 165 F HN -0.066 nan 8.300 nan 0.000 0.517 166 P HA -0.197 nan 4.420 nan 0.000 0.219 166 P C 0.596 177.947 177.300 0.086 0.000 1.146 166 P CA 1.541 64.688 63.100 0.079 0.000 0.808 166 P CB 0.376 32.094 31.700 0.030 0.000 0.779 167 E N -0.388 119.886 120.200 0.124 0.000 2.465 167 E HA 0.084 4.434 4.350 0.001 0.000 0.191 167 E C 0.416 177.067 176.600 0.084 0.000 1.053 167 E CA -0.419 56.032 56.400 0.084 0.000 0.869 167 E CB 0.204 29.947 29.700 0.072 0.000 0.977 167 E HN 0.018 nan 8.360 nan 0.000 0.483 168 V N 1.570 121.556 119.914 0.121 0.000 2.673 168 V HA -0.085 4.035 4.120 0.001 0.000 0.303 168 V C 0.941 177.047 176.094 0.019 0.000 1.046 168 V CA 0.561 62.910 62.300 0.081 0.000 1.126 168 V CB 0.525 32.410 31.823 0.103 0.000 0.934 168 V HN 0.272 nan 8.190 nan 0.000 0.487 169 L N 5.889 127.110 121.223 -0.003 0.000 2.316 169 L HA 0.522 4.863 4.340 0.001 0.000 0.207 169 L C 0.836 177.676 176.870 -0.051 0.000 1.070 169 L CA 0.862 55.673 54.840 -0.049 0.000 0.820 169 L CB -0.055 41.970 42.059 -0.057 0.000 0.992 169 L HN 0.776 nan 8.230 nan 0.000 0.466 170 A N -0.059 122.748 122.820 -0.021 0.000 2.594 170 A HA 0.670 4.991 4.320 0.001 0.000 0.291 170 A C -1.249 176.335 177.584 0.000 0.000 1.105 170 A CA -0.424 51.604 52.037 -0.015 0.000 0.694 170 A CB 1.903 20.904 19.000 0.001 0.000 1.291 170 A HN -0.101 nan 8.150 nan 0.000 0.410 171 V N -1.069 118.843 119.914 -0.004 0.000 2.789 171 V HA 0.987 5.107 4.120 0.001 0.000 0.311 171 V C -0.791 175.322 176.094 0.031 0.000 1.073 171 V CA -0.546 61.769 62.300 0.024 0.000 0.921 171 V CB 1.065 32.877 31.823 -0.018 0.000 1.009 171 V HN 1.233 nan 8.190 nan 0.000 0.426 172 E N 3.891 124.133 120.200 0.069 0.000 2.368 172 E HA 0.614 4.965 4.350 0.001 0.000 0.257 172 E C -0.431 176.215 176.600 0.076 0.000 1.022 172 E CA -0.890 55.549 56.400 0.065 0.000 0.886 172 E CB 1.631 31.368 29.700 0.062 0.000 1.740 172 E HN 0.470 nan 8.360 nan 0.000 0.456 173 M N -0.253 119.387 119.600 0.066 0.000 2.347 173 M HA 0.316 4.796 4.480 0.001 0.000 0.302 173 M C -0.161 176.167 176.300 0.047 0.000 1.051 173 M CA 0.335 55.670 55.300 0.057 0.000 0.988 173 M CB 0.547 33.183 32.600 0.061 0.000 1.475 173 M HN 0.494 nan 8.290 nan 0.000 0.530 174 E N -0.735 119.488 120.200 0.037 0.000 2.576 174 E HA 0.203 4.554 4.350 0.001 0.000 0.214 174 E C 1.759 178.356 176.600 -0.006 0.000 0.859 174 E CA 0.425 56.840 56.400 0.025 0.000 1.399 174 E CB -0.067 29.647 29.700 0.024 0.000 1.374 174 E HN 0.318 nan 8.360 nan 0.000 0.718 175 G N 1.653 110.444 108.800 -0.015 0.000 2.631 175 G HA2 -0.364 3.597 3.960 0.001 0.000 0.219 175 G HA3 -0.364 3.597 3.960 0.001 0.000 0.219 175 G C 1.634 176.461 174.900 -0.121 0.000 1.214 175 G CA 1.610 46.682 45.100 -0.047 0.000 0.785 175 G HN 0.373 nan 8.290 nan 0.000 0.596 176 A N 0.640 123.338 122.820 -0.202 0.000 2.015 176 A HA 0.363 4.683 4.320 0.001 0.000 0.219 176 A C 2.757 180.043 177.584 -0.495 0.000 1.163 176 A CA 2.100 53.869 52.037 -0.447 0.000 0.646 176 A CB -0.567 17.941 19.000 -0.820 0.000 0.806 176 A HN 0.894 nan 8.150 nan 0.000 0.448 177 A N 0.113 122.840 122.820 -0.154 0.000 1.873 177 A HA -0.039 4.282 4.320 0.001 0.000 0.215 177 A C 2.076 179.586 177.584 -0.124 0.000 1.186 177 A CA 1.440 53.467 52.037 -0.017 0.000 0.616 177 A CB -0.525 18.520 19.000 0.074 0.000 0.823 177 A HN 0.473 nan 8.150 nan 0.000 0.442 178 I N -0.283 120.222 120.570 -0.108 0.000 2.315 178 I HA -0.244 3.927 4.170 0.001 0.000 0.248 178 I C 2.918 178.949 176.117 -0.143 0.000 1.117 178 I CA 0.975 62.225 61.300 -0.084 0.000 1.404 178 I CB -0.249 37.727 38.000 -0.040 0.000 1.071 178 I HN 0.355 nan 8.210 nan 0.000 0.419 179 A N -0.049 122.629 122.820 -0.238 0.000 1.930 179 A HA -0.259 4.062 4.320 0.001 0.000 0.217 179 A C 2.319 179.565 177.584 -0.563 0.000 1.175 179 A CA 1.585 53.451 52.037 -0.285 0.000 0.627 179 A CB -0.618 18.244 19.000 -0.230 0.000 0.815 179 A HN 0.493 nan 8.150 nan 0.000 0.443 180 Q N -0.439 118.771 119.800 -0.984 0.000 2.050 180 Q HA -0.140 4.200 4.340 0.001 0.000 0.202 180 Q C 2.226 178.061 176.000 -0.275 0.000 0.980 180 Q CA 1.607 56.790 55.803 -1.032 0.000 0.840 180 Q CB -0.340 27.965 28.738 -0.722 0.000 0.898 180 Q HN 0.585 nan 8.270 nan 0.000 0.424 181 A N 0.786 123.500 122.820 -0.176 0.000 1.902 181 A HA -0.140 4.180 4.320 0.001 0.000 0.217 181 A C 2.265 179.841 177.584 -0.013 0.000 1.181 181 A CA 1.779 53.785 52.037 -0.052 0.000 0.623 181 A CB -0.932 18.050 19.000 -0.030 0.000 0.818 181 A HN 0.565 nan 8.150 nan 0.000 0.443 182 A N -1.046 121.762 122.820 -0.020 0.000 1.898 182 A HA -0.161 4.159 4.320 0.001 0.000 0.216 182 A C 2.022 179.643 177.584 0.063 0.000 1.181 182 A CA 2.062 54.117 52.037 0.030 0.000 0.620 182 A CB -0.901 18.123 19.000 0.041 0.000 0.819 182 A HN 0.755 nan 8.150 nan 0.000 0.442 183 H N 0.014 119.080 119.070 -0.006 0.000 2.352 183 H HA -0.091 4.465 4.556 0.001 0.000 0.299 183 H C 2.012 177.379 175.328 0.066 0.000 1.097 183 H CA 2.308 58.401 56.048 0.074 0.000 1.311 183 H CB -0.326 29.558 29.762 0.203 0.000 1.377 183 H HN 0.389 nan 8.280 nan 0.000 0.504 184 T N 0.389 114.981 114.554 0.063 0.000 2.915 184 T HA -0.046 4.304 4.350 0.001 0.000 0.269 184 T C 1.624 176.306 174.700 -0.030 0.000 1.071 184 T CA 1.277 63.384 62.100 0.011 0.000 1.132 184 T CB -0.034 68.864 68.868 0.049 0.000 0.878 184 T HN 0.298 nan 8.240 nan 0.000 0.479 185 L N 0.759 121.971 121.223 -0.018 0.000 2.667 185 L HA 0.329 4.669 4.340 0.001 0.000 0.232 185 L C 0.858 177.714 176.870 -0.024 0.000 1.138 185 L CA -0.125 54.709 54.840 -0.011 0.000 0.921 185 L CB -0.540 41.528 42.059 0.015 0.000 1.180 185 L HN 0.351 nan 8.230 nan 0.000 0.487 186 N N 1.312 119.974 118.700 -0.064 0.000 2.740 186 N HA -0.189 4.552 4.740 0.001 0.000 0.248 186 N C -0.630 174.871 175.510 -0.015 0.000 1.062 186 N CA -0.058 52.953 53.050 -0.066 0.000 0.704 186 N CB -0.523 37.927 38.487 -0.061 0.000 0.968 186 N HN 0.302 nan 8.380 nan 0.000 0.547 187 L N 0.931 122.162 121.223 0.013 0.000 2.329 187 L HA 0.608 4.948 4.340 0.001 0.000 0.279 187 L C -1.847 175.056 176.870 0.054 0.000 1.014 187 L CA -1.803 53.061 54.840 0.039 0.000 0.814 187 L CB 1.544 43.639 42.059 0.060 0.000 1.257 187 L HN -0.003 nan 8.230 nan 0.000 0.424 188 P HA 0.088 nan 4.420 nan 0.000 0.268 188 P C -0.882 176.516 177.300 0.163 0.000 1.205 188 P CA -0.008 63.100 63.100 0.014 0.000 0.771 188 P CB 2.160 33.743 31.700 -0.195 0.000 0.858 189 V N 3.948 123.968 119.914 0.175 0.000 3.078 189 V HA 0.688 4.809 4.120 0.001 0.000 0.311 189 V C -1.355 174.890 176.094 0.252 0.000 1.138 189 V CA -0.965 61.462 62.300 0.213 0.000 1.007 189 V CB 2.340 34.230 31.823 0.111 0.000 1.045 189 V HN 0.466 nan 8.190 nan 0.000 0.432 190 L N 4.461 125.787 121.223 0.171 0.000 2.482 190 L HA 0.809 5.149 4.340 0.001 0.000 0.263 190 L C -1.495 175.373 176.870 -0.003 0.000 0.957 190 L CA -0.170 54.715 54.840 0.076 0.000 0.836 190 L CB 2.291 44.338 42.059 -0.019 0.000 1.324 190 L HN 0.466 nan 8.230 nan 0.000 0.406 191 V N 5.765 125.667 119.914 -0.020 0.000 2.531 191 V HA 0.594 4.714 4.120 0.001 0.000 0.301 191 V C -0.391 175.680 176.094 -0.039 0.000 1.034 191 V CA -0.361 61.925 62.300 -0.023 0.000 0.865 191 V CB 1.761 33.580 31.823 -0.007 0.000 0.995 191 V HN 0.609 nan 8.190 nan 0.000 0.424 192 I N 5.656 126.201 120.570 -0.042 0.000 2.466 192 I HA 0.675 4.845 4.170 0.001 0.000 0.289 192 I C -0.471 175.644 176.117 -0.003 0.000 1.026 192 I CA -0.683 60.594 61.300 -0.038 0.000 1.078 192 I CB 1.922 39.875 38.000 -0.078 0.000 1.249 192 I HN 0.403 nan 8.210 nan 0.000 0.429 193 R N 4.197 124.709 120.500 0.020 0.000 2.651 193 R HA 0.774 5.115 4.340 0.001 0.000 0.278 193 R C -1.151 175.180 176.300 0.051 0.000 1.010 193 R CA -0.978 55.147 56.100 0.040 0.000 0.896 193 R CB 2.261 32.592 30.300 0.052 0.000 1.211 193 R HN 0.700 nan 8.270 nan 0.000 0.456 194 A N 3.559 126.409 122.820 0.051 0.000 2.312 194 A HA 0.649 4.969 4.320 0.001 0.000 0.326 194 A C 0.016 177.639 177.584 0.065 0.000 1.172 194 A CA -0.706 51.359 52.037 0.047 0.000 0.821 194 A CB 0.751 19.761 19.000 0.017 0.000 1.166 194 A HN 0.521 nan 8.150 nan 0.000 0.493 195 M N 2.826 122.459 119.600 0.055 0.000 2.194 195 M HA 0.132 4.612 4.480 0.001 0.000 0.347 195 M C 1.058 177.398 176.300 0.066 0.000 1.439 195 M CA 0.204 55.541 55.300 0.063 0.000 1.131 195 M CB 0.197 32.820 32.600 0.038 0.000 1.733 195 M HN 0.855 nan 8.290 nan 0.000 0.467 196 S N 1.312 117.112 115.700 0.167 0.000 2.511 196 S HA 0.176 4.646 4.470 0.001 0.000 0.214 196 S C 0.044 174.879 174.600 0.392 0.000 0.997 196 S CA 0.038 58.390 58.200 0.254 0.000 0.908 196 S CB -0.105 63.303 63.200 0.346 0.000 0.803 196 S HN 0.778 nan 8.310 nan 0.000 0.504 197 D N -0.748 119.853 120.400 0.334 0.000 2.713 197 D HA 0.294 4.934 4.640 0.001 0.000 0.306 197 D C -0.872 175.525 176.300 0.161 0.000 1.299 197 D CA -0.899 53.336 54.000 0.391 0.000 0.823 197 D CB -0.092 40.968 40.800 0.433 0.000 1.353 197 D HN -0.167 nan 8.370 nan 0.000 0.447 198 N N -0.303 118.424 118.700 0.045 0.000 2.235 198 N HA 0.312 5.053 4.740 0.001 0.000 0.209 198 N C 0.328 175.790 175.510 -0.081 0.000 1.122 198 N CA 0.679 53.703 53.050 -0.043 0.000 0.845 198 N CB 0.812 39.235 38.487 -0.106 0.000 1.004 198 N HN 0.707 nan 8.380 nan 0.000 0.499 199 A N 1.005 123.764 122.820 -0.101 0.000 2.798 199 A HA -0.281 4.039 4.320 0.001 0.000 0.282 199 A C 0.572 178.070 177.584 -0.142 0.000 1.464 199 A CA 1.366 53.288 52.037 -0.191 0.000 0.844 199 A CB -2.268 16.621 19.000 -0.185 0.000 1.006 199 A HN 0.644 nan 8.150 nan 0.000 0.577 200 N N -2.107 116.535 118.700 -0.098 0.000 2.879 200 N HA 0.474 5.214 4.740 0.001 0.000 0.329 200 N C 0.643 176.155 175.510 0.004 0.000 1.337 200 N CA 0.036 53.057 53.050 -0.048 0.000 0.844 200 N CB -0.187 38.266 38.487 -0.056 0.000 1.236 200 N HN 0.333 nan 8.380 nan 0.000 0.601 201 H N -1.227 117.818 119.070 -0.040 0.000 2.426 201 H HA -0.067 4.489 4.556 0.001 0.000 0.298 201 H C 0.900 176.238 175.328 0.016 0.000 1.107 201 H CA 2.019 58.064 56.048 -0.004 0.000 1.298 201 H CB 0.234 29.990 29.762 -0.010 0.000 1.377 201 H HN 0.686 nan 8.280 nan 0.000 0.519 202 E N -0.349 119.816 120.200 -0.059 0.000 2.489 202 E HA 0.182 4.533 4.350 0.001 0.000 0.193 202 E C 1.977 178.575 176.600 -0.004 0.000 1.057 202 E CA 0.554 56.899 56.400 -0.091 0.000 0.866 202 E CB -0.293 29.304 29.700 -0.172 0.000 0.916 202 E HN 0.542 nan 8.360 nan 0.000 0.500 203 A N 1.716 124.565 122.820 0.048 0.000 1.927 203 A HA -0.310 4.010 4.320 0.001 0.000 0.220 203 A C 1.930 179.827 177.584 0.520 0.000 1.185 203 A CA 2.039 54.225 52.037 0.248 0.000 0.639 203 A CB -0.924 18.141 19.000 0.108 0.000 0.820 203 A HN 0.552 nan 8.150 nan 0.000 0.451 204 N N 0.240 119.176 118.700 0.393 0.000 2.188 204 N HA -0.135 4.605 4.740 0.001 0.000 0.184 204 N C 1.456 177.107 175.510 0.235 0.000 1.018 204 N CA 1.900 55.072 53.050 0.204 0.000 0.858 204 N CB -0.562 37.927 38.487 0.003 0.000 0.989 204 N HN 0.424 nan 8.380 nan 0.000 0.426 205 I N 0.333 121.037 120.570 0.223 0.000 2.233 205 I HA -0.103 4.067 4.170 0.001 0.000 0.243 205 I C 2.017 178.330 176.117 0.327 0.000 1.093 205 I CA 0.785 62.217 61.300 0.219 0.000 1.380 205 I CB -0.565 37.559 38.000 0.207 0.000 1.067 205 I HN -0.119 nan 8.210 nan 0.000 0.413 206 F N -0.073 119.987 119.950 0.184 0.000 2.134 206 F HA -0.233 4.294 4.527 0.001 0.000 0.299 206 F C 2.413 178.396 175.800 0.306 0.000 1.097 206 F CA 1.103 59.272 58.000 0.282 0.000 1.264 206 F CB -1.045 38.183 39.000 0.379 0.000 1.001 206 F HN 0.050 nan 8.300 nan 0.000 0.479 207 F N 1.345 121.530 119.950 0.391 0.000 2.095 207 F HA -0.240 4.287 4.527 0.001 0.000 0.298 207 F C 2.238 178.106 175.800 0.114 0.000 1.104 207 F CA 1.922 60.087 58.000 0.276 0.000 1.232 207 F CB -0.623 38.541 39.000 0.273 0.000 0.987 207 F HN -0.121 nan 8.300 nan 0.000 0.475 208 D N 0.113 120.546 120.400 0.054 0.000 2.149 208 D HA -0.213 4.428 4.640 0.001 0.000 0.198 208 D C 2.105 178.257 176.300 -0.247 0.000 0.990 208 D CA 1.665 55.596 54.000 -0.115 0.000 0.839 208 D CB -0.383 40.412 40.800 -0.008 0.000 0.948 208 D HN 0.425 nan 8.370 nan 0.000 0.460 209 E N -0.401 119.622 120.200 -0.296 0.000 2.112 209 E HA -0.048 4.302 4.350 0.001 0.000 0.190 209 E C 1.264 177.448 176.600 -0.692 0.000 0.979 209 E CA 0.783 56.842 56.400 -0.569 0.000 0.814 209 E CB -0.205 28.967 29.700 -0.879 0.000 0.762 209 E HN 0.289 nan 8.360 nan 0.000 0.460 210 F N -0.748 119.080 119.950 -0.204 0.000 2.678 210 F HA 0.213 4.740 4.527 0.001 0.000 0.305 210 F C 1.541 177.210 175.800 -0.219 0.000 1.090 210 F CA -0.472 57.416 58.000 -0.187 0.000 1.272 210 F CB 0.230 39.147 39.000 -0.138 0.000 1.060 210 F HN 0.042 nan 8.300 nan 0.000 0.576 211 I N 1.142 121.554 120.570 -0.262 0.000 2.208 211 I HA -0.288 3.882 4.170 0.001 0.000 0.245 211 I C 2.060 178.086 176.117 -0.152 0.000 1.097 211 I CA 1.782 62.869 61.300 -0.356 0.000 1.363 211 I CB -0.338 37.225 38.000 -0.728 0.000 1.051 211 I HN 0.125 nan 8.210 nan 0.000 0.413 212 I N 0.156 120.650 120.570 -0.127 0.000 2.179 212 I HA -0.287 3.883 4.170 0.001 0.000 0.242 212 I C 2.384 178.477 176.117 -0.039 0.000 1.088 212 I CA 1.606 62.865 61.300 -0.068 0.000 1.357 212 I CB -0.556 37.406 38.000 -0.064 0.000 1.051 212 I HN 0.290 nan 8.210 nan 0.000 0.409 213 E N 0.951 121.146 120.200 -0.009 0.000 2.077 213 E HA -0.202 4.148 4.350 0.001 0.000 0.193 213 E C 2.342 178.930 176.600 -0.019 0.000 0.989 213 E CA 1.312 57.715 56.400 0.006 0.000 0.800 213 E CB -0.193 29.564 29.700 0.095 0.000 0.746 213 E HN 0.507 nan 8.360 nan 0.000 0.452 214 A N 1.189 124.014 122.820 0.008 0.000 1.902 214 A HA -0.095 4.225 4.320 0.001 0.000 0.217 214 A C 2.447 180.022 177.584 -0.016 0.000 1.181 214 A CA 1.672 53.711 52.037 0.004 0.000 0.623 214 A CB -1.180 17.850 19.000 0.050 0.000 0.818 214 A HN 0.363 nan 8.150 nan 0.000 0.443 215 G N -0.595 108.194 108.800 -0.018 0.000 2.440 215 G HA2 -0.277 3.684 3.960 0.001 0.000 0.218 215 G HA3 -0.277 3.684 3.960 0.001 0.000 0.218 215 G C 1.754 176.617 174.900 -0.061 0.000 1.154 215 G CA 1.138 46.228 45.100 -0.016 0.000 0.767 215 G HN 0.572 nan 8.290 nan 0.000 0.552 216 R N 0.171 120.599 120.500 -0.119 0.000 2.062 216 R HA 0.020 4.361 4.340 0.001 0.000 0.231 216 R C 2.795 178.881 176.300 -0.356 0.000 1.136 216 R CA 1.124 57.038 56.100 -0.310 0.000 0.948 216 R CB -0.246 29.866 30.300 -0.314 0.000 0.845 216 R HN 0.265 nan 8.270 nan 0.000 0.430 217 R N -0.377 119.998 120.500 -0.209 0.000 2.091 217 R HA -0.115 4.226 4.340 0.001 0.000 0.238 217 R C 2.563 178.792 176.300 -0.119 0.000 1.136 217 R CA 1.731 57.736 56.100 -0.159 0.000 0.959 217 R CB -0.431 29.815 30.300 -0.090 0.000 0.856 217 R HN 0.188 nan 8.270 nan 0.000 0.437 218 S N 0.255 115.907 115.700 -0.079 0.000 2.368 218 S HA -0.128 4.342 4.470 0.001 0.000 0.225 218 S C 2.033 176.601 174.600 -0.053 0.000 1.030 218 S CA 1.233 59.405 58.200 -0.046 0.000 0.999 218 S CB -0.117 63.074 63.200 -0.015 0.000 0.844 218 S HN 0.456 nan 8.310 nan 0.000 0.459 219 A N 0.764 123.548 122.820 -0.061 0.000 1.930 219 A HA -0.105 4.215 4.320 0.001 0.000 0.217 219 A C 2.105 179.685 177.584 -0.007 0.000 1.175 219 A CA 1.495 53.532 52.037 0.000 0.000 0.627 219 A CB -0.655 18.400 19.000 0.093 0.000 0.815 219 A HN 0.706 nan 8.150 nan 0.000 0.443 220 Q N -0.535 119.179 119.800 -0.143 0.000 2.084 220 Q HA -0.106 4.235 4.340 0.001 0.000 0.202 220 Q C 2.108 178.074 176.000 -0.057 0.000 0.978 220 Q CA 1.584 57.319 55.803 -0.112 0.000 0.844 220 Q CB -0.336 28.273 28.738 -0.214 0.000 0.898 220 Q HN 0.493 nan 8.270 nan 0.000 0.426 221 V N 1.036 120.910 119.914 -0.067 0.000 2.358 221 V HA -0.228 3.892 4.120 0.001 0.000 0.246 221 V C 2.123 178.205 176.094 -0.020 0.000 1.047 221 V CA 1.312 63.575 62.300 -0.062 0.000 1.035 221 V CB -0.448 31.326 31.823 -0.082 0.000 0.658 221 V HN 0.313 nan 8.190 nan 0.000 0.452 222 L N -0.594 120.624 121.223 -0.008 0.000 2.083 222 L HA -0.096 4.244 4.340 0.001 0.000 0.209 222 L C 2.184 179.094 176.870 0.067 0.000 1.083 222 L CA 1.767 56.633 54.840 0.044 0.000 0.752 222 L CB -0.720 41.349 42.059 0.016 0.000 0.899 222 L HN 0.139 nan 8.230 nan 0.000 0.433 223 L N -0.293 120.944 121.223 0.024 0.000 2.017 223 L HA -0.146 4.194 4.340 0.001 0.000 0.208 223 L C 2.622 179.482 176.870 -0.016 0.000 1.073 223 L CA 2.076 56.912 54.840 -0.006 0.000 0.745 223 L CB -1.488 40.555 42.059 -0.026 0.000 0.894 223 L HN 0.435 nan 8.230 nan 0.000 0.432 224 A N -0.652 122.165 122.820 -0.005 0.000 1.902 224 A HA -0.301 4.019 4.320 0.001 0.000 0.217 224 A C 2.180 179.767 177.584 0.005 0.000 1.181 224 A CA 1.730 53.759 52.037 -0.013 0.000 0.623 224 A CB -0.983 18.002 19.000 -0.026 0.000 0.818 224 A HN 0.447 nan 8.150 nan 0.000 0.443 225 F N 0.811 120.687 119.950 -0.123 0.000 2.069 225 F HA -0.173 4.354 4.527 0.001 0.000 0.298 225 F C 1.885 177.600 175.800 -0.141 0.000 1.113 225 F CA 1.825 59.740 58.000 -0.143 0.000 1.214 225 F CB -0.526 38.366 39.000 -0.181 0.000 0.978 225 F HN 0.142 nan 8.300 nan 0.000 0.474 226 L N 0.129 121.123 121.223 -0.381 0.000 2.127 226 L HA -0.238 4.102 4.340 0.001 0.000 0.211 226 L C 2.430 179.164 176.870 -0.227 0.000 1.089 226 L CA 1.585 56.128 54.840 -0.495 0.000 0.757 226 L CB -0.716 41.185 42.059 -0.263 0.000 0.899 226 L HN 0.142 nan 8.230 nan 0.000 0.434 227 K N -0.152 120.174 120.400 -0.124 0.000 2.148 227 K HA -0.077 4.243 4.320 0.001 0.000 0.204 227 K C 2.074 178.636 176.600 -0.064 0.000 1.050 227 K CA 1.224 57.479 56.287 -0.052 0.000 0.942 227 K CB -0.086 32.391 32.500 -0.039 0.000 0.724 227 K HN 0.289 nan 8.250 nan 0.000 0.446 228 A N 0.721 123.469 122.820 -0.119 0.000 2.044 228 A HA 0.008 4.329 4.320 0.001 0.000 0.213 228 A C 1.905 179.416 177.584 -0.121 0.000 1.169 228 A CA 0.179 52.160 52.037 -0.094 0.000 0.724 228 A CB -0.177 18.785 19.000 -0.064 0.000 0.840 228 A HN 0.149 nan 8.150 nan 0.000 0.463 229 L N 0.520 121.573 121.223 -0.282 0.000 1.956 229 L HA 0.057 4.397 4.340 0.001 0.000 0.216 229 L C 1.168 178.045 176.870 0.011 0.000 1.073 229 L CA 2.842 57.522 54.840 -0.267 0.000 0.762 229 L CB -1.204 40.443 42.059 -0.687 0.000 0.889 229 L HN 0.860 nan 8.230 nan 0.000 0.433 230 D N 0.000 120.513 120.400 0.188 0.000 6.856 230 D HA 0.000 4.640 4.640 0.001 0.000 0.175 230 D CA 0.000 54.015 54.000 0.025 0.000 0.868 230 D CB 0.000 40.789 40.800 -0.019 0.000 0.688 230 D HN 0.000 nan 8.370 nan 0.000 0.683