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_C 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 0.000 176.378 176.300 0.130 0.000 1.140 1 M CA 0.000 55.372 55.300 0.120 0.000 0.988 1 M CB 0.000 32.691 32.600 0.152 0.000 1.302 2 K N 2.173 122.643 120.400 0.117 0.000 2.213 2 K HA 0.743 5.063 4.320 0.001 0.000 0.270 2 K C -1.734 174.936 176.600 0.117 0.000 1.002 2 K CA -0.540 55.815 56.287 0.114 0.000 0.868 2 K CB 1.045 33.612 32.500 0.113 0.000 1.093 2 K HN 0.767 nan 8.250 nan 0.000 0.454 3 I N 3.240 123.868 120.570 0.097 0.000 2.354 3 I HA 0.264 4.434 4.170 0.001 0.000 0.292 3 I C 0.573 176.725 176.117 0.058 0.000 0.989 3 I CA -0.953 60.393 61.300 0.078 0.000 1.188 3 I CB 1.874 39.889 38.000 0.025 0.000 1.342 3 I HN 0.698 nan 8.210 nan 0.000 0.457 4 G N 7.339 116.181 108.800 0.070 0.000 2.339 4 G HA2 0.637 4.597 3.960 0.001 0.000 0.287 4 G HA3 0.637 4.597 3.960 0.001 0.000 0.287 4 G C -0.520 174.399 174.900 0.033 0.000 1.163 4 G CA -0.353 44.780 45.100 0.055 0.000 0.872 4 G HN 0.524 nan 8.290 nan 0.000 0.464 5 I N 2.781 123.356 120.570 0.009 0.000 2.389 5 I HA 0.359 4.530 4.170 0.001 0.000 0.288 5 I C -0.402 175.706 176.117 -0.014 0.000 0.999 5 I CA -0.552 60.746 61.300 -0.004 0.000 1.129 5 I CB 1.868 39.860 38.000 -0.015 0.000 1.288 5 I HN 0.217 nan 8.210 nan 0.000 0.444 6 I N 5.597 126.163 120.570 -0.007 0.000 2.404 6 I HA 0.693 4.864 4.170 0.001 0.000 0.293 6 I C -0.029 176.083 176.117 -0.008 0.000 0.992 6 I CA -0.445 60.848 61.300 -0.012 0.000 1.149 6 I CB 1.947 39.949 38.000 0.003 0.000 1.315 6 I HN 0.603 nan 8.210 nan 0.000 0.446 7 A N 3.867 126.679 122.820 -0.014 0.000 2.393 7 A HA 0.793 5.114 4.320 0.001 0.000 0.306 7 A C 0.487 178.077 177.584 0.009 0.000 1.050 7 A CA -0.269 51.770 52.037 0.004 0.000 0.724 7 A CB 1.636 20.636 19.000 -0.000 0.000 1.248 7 A HN 0.856 nan 8.150 nan 0.000 0.424 8 A N 2.373 125.213 122.820 0.033 0.000 1.897 8 A HA 0.254 4.574 4.320 0.001 0.000 0.215 8 A C 0.991 178.600 177.584 0.042 0.000 1.181 8 A CA 1.216 53.276 52.037 0.039 0.000 0.620 8 A CB -0.242 18.794 19.000 0.060 0.000 0.821 8 A HN 0.781 nan 8.150 nan 0.000 0.443 9 M N -1.306 118.330 119.600 0.061 0.000 2.664 9 M HA 0.311 4.791 4.480 0.001 0.000 0.314 9 M C -1.825 174.495 176.300 0.034 0.000 1.200 9 M CA -2.201 53.135 55.300 0.060 0.000 0.916 9 M CB 2.142 34.809 32.600 0.113 0.000 1.717 9 M HN -0.125 nan 8.290 nan 0.000 0.470 10 P HA -0.169 nan 4.420 nan 0.000 0.216 10 P C 0.421 177.726 177.300 0.007 0.000 1.150 10 P CA 1.712 64.817 63.100 0.009 0.000 0.837 10 P CB 0.141 31.846 31.700 0.009 0.000 0.786 11 E N 0.354 120.561 120.200 0.011 0.000 2.204 11 E HA -0.160 4.191 4.350 0.001 0.000 0.195 11 E C 1.781 178.390 176.600 0.015 0.000 0.990 11 E CA 1.067 57.468 56.400 0.002 0.000 0.821 11 E CB -0.576 29.109 29.700 -0.025 0.000 0.750 11 E HN 0.517 nan 8.360 nan 0.000 0.477 12 E N -0.672 119.543 120.200 0.025 0.000 2.478 12 E HA 0.029 4.379 4.350 0.001 0.000 0.194 12 E C 1.151 177.766 176.600 0.025 0.000 1.045 12 E CA 0.076 56.495 56.400 0.031 0.000 0.868 12 E CB 0.322 30.050 29.700 0.047 0.000 0.885 12 E HN 0.103 nan 8.360 nan 0.000 0.505 13 L N -0.454 120.773 121.223 0.007 0.000 2.642 13 L HA 0.318 4.658 4.340 0.001 0.000 0.233 13 L C 1.909 178.760 176.870 -0.031 0.000 1.077 13 L CA 0.465 55.289 54.840 -0.025 0.000 0.879 13 L CB 0.155 42.171 42.059 -0.072 0.000 1.151 13 L HN 0.011 nan 8.230 nan 0.000 0.495 14 A N -0.289 122.530 122.820 -0.001 0.000 1.884 14 A HA -0.361 3.959 4.320 0.001 0.000 0.219 14 A C 2.203 179.817 177.584 0.050 0.000 1.197 14 A CA 2.440 54.479 52.037 0.004 0.000 0.637 14 A CB -1.256 17.760 19.000 0.027 0.000 0.827 14 A HN 0.560 nan 8.150 nan 0.000 0.450 15 Y N 0.426 120.726 120.300 -0.001 0.000 2.128 15 Y HA -0.196 4.354 4.550 0.001 0.000 0.284 15 Y C 2.071 178.046 175.900 0.125 0.000 1.154 15 Y CA 2.041 60.185 58.100 0.075 0.000 1.149 15 Y CB -0.318 38.177 38.460 0.060 0.000 0.976 15 Y HN 0.241 nan 8.280 nan 0.000 0.505 16 L N -1.396 119.898 121.223 0.119 0.000 2.083 16 L HA -0.222 4.119 4.340 0.001 0.000 0.209 16 L C 2.325 179.147 176.870 -0.079 0.000 1.083 16 L CA 1.048 55.898 54.840 0.016 0.000 0.752 16 L CB -0.795 41.274 42.059 0.017 0.000 0.899 16 L HN 0.101 nan 8.230 nan 0.000 0.433 17 V N -0.325 119.502 119.914 -0.144 0.000 2.407 17 V HA -0.300 3.820 4.120 0.001 0.000 0.248 17 V C 2.376 178.369 176.094 -0.168 0.000 1.055 17 V CA 1.700 63.869 62.300 -0.219 0.000 1.049 17 V CB -0.582 31.054 31.823 -0.311 0.000 0.662 17 V HN 0.528 nan 8.190 nan 0.000 0.455 18 Q N -1.083 118.600 119.800 -0.196 0.000 2.364 18 Q HA -0.105 4.236 4.340 0.001 0.000 0.207 18 Q C 1.370 177.080 176.000 -0.484 0.000 0.970 18 Q CA 0.896 56.513 55.803 -0.310 0.000 0.888 18 Q CB -0.038 28.488 28.738 -0.354 0.000 0.951 18 Q HN 0.730 nan 8.270 nan 0.000 0.469 19 H N -0.596 118.316 119.070 -0.263 0.000 2.528 19 H HA 0.163 4.719 4.556 0.001 0.000 0.282 19 H C -0.532 174.714 175.328 -0.136 0.000 1.097 19 H CA -0.282 55.627 56.048 -0.230 0.000 1.121 19 H CB 0.515 30.076 29.762 -0.336 0.000 1.590 19 H HN 0.078 nan 8.280 nan 0.000 0.553 20 L N 2.639 123.834 121.223 -0.047 0.000 2.265 20 L HA 0.225 4.565 4.340 0.001 0.000 0.288 20 L C -0.185 176.675 176.870 -0.017 0.000 1.058 20 L CA -0.408 54.420 54.840 -0.021 0.000 0.809 20 L CB 0.735 42.778 42.059 -0.026 0.000 1.179 20 L HN -0.025 nan 8.230 nan 0.000 0.429 21 D N 4.424 124.823 120.400 -0.001 0.000 2.225 21 D HA 0.193 4.833 4.640 0.001 0.000 0.249 21 D C 0.079 176.384 176.300 0.008 0.000 1.052 21 D CA -0.008 53.991 54.000 -0.002 0.000 0.909 21 D CB 0.738 41.539 40.800 0.002 0.000 1.186 21 D HN 0.667 nan 8.370 nan 0.000 0.431 22 N N 0.126 118.830 118.700 0.006 0.000 2.725 22 N HA -0.147 4.593 4.740 0.001 0.000 0.251 22 N C -0.673 174.852 175.510 0.025 0.000 1.031 22 N CA 0.127 53.185 53.050 0.014 0.000 0.720 22 N CB -0.776 37.721 38.487 0.016 0.000 0.930 22 N HN 0.328 nan 8.380 nan 0.000 0.543 23 T N 1.258 115.826 114.554 0.025 0.000 2.916 23 T HA 0.152 4.502 4.350 0.001 0.000 0.303 23 T C 0.299 175.028 174.700 0.047 0.000 1.025 23 T CA 0.297 62.423 62.100 0.043 0.000 1.142 23 T CB 1.218 70.112 68.868 0.045 0.000 0.947 23 T HN 0.139 nan 8.240 nan 0.000 0.544 24 Q N 1.516 121.352 119.800 0.059 0.000 2.345 24 Q HA 0.322 4.662 4.340 0.001 0.000 0.275 24 Q C -1.122 174.898 176.000 0.033 0.000 1.063 24 Q CA -0.661 55.171 55.803 0.048 0.000 0.819 24 Q CB 2.686 31.459 28.738 0.058 0.000 1.356 24 Q HN 0.618 nan 8.270 nan 0.000 0.418 25 E N 2.082 122.280 120.200 -0.003 0.000 2.155 25 E HA 0.251 4.601 4.350 0.001 0.000 0.264 25 E C -1.139 175.452 176.600 -0.016 0.000 0.886 25 E CA -0.353 55.997 56.400 -0.083 0.000 0.752 25 E CB 1.763 31.372 29.700 -0.152 0.000 1.133 25 E HN 0.280 nan 8.360 nan 0.000 0.414 26 Q N 1.856 121.679 119.800 0.038 0.000 2.307 26 Q HA 0.357 4.697 4.340 0.001 0.000 0.262 26 Q C -0.758 175.315 176.000 0.123 0.000 0.961 26 Q CA -0.740 55.131 55.803 0.114 0.000 0.882 26 Q CB 2.402 31.288 28.738 0.248 0.000 1.264 26 Q HN 0.289 nan 8.270 nan 0.000 0.446 27 V N 3.742 123.702 119.914 0.076 0.000 2.385 27 V HA 0.260 4.381 4.120 0.001 0.000 0.269 27 V C -0.211 175.925 176.094 0.070 0.000 1.043 27 V CA -0.417 61.931 62.300 0.081 0.000 0.906 27 V CB 1.097 32.944 31.823 0.039 0.000 0.995 27 V HN 0.477 nan 8.190 nan 0.000 0.467 28 V N 6.027 126.011 119.914 0.116 0.000 2.531 28 V HA 0.424 4.545 4.120 0.001 0.000 0.301 28 V C 0.424 176.572 176.094 0.090 0.000 1.034 28 V CA -0.806 61.488 62.300 -0.010 0.000 0.865 28 V CB 1.625 33.246 31.823 -0.337 0.000 0.995 28 V HN 0.824 nan 8.190 nan 0.000 0.424 29 L N 4.588 125.840 121.223 0.048 0.000 3.737 29 L HA -0.280 4.060 4.340 0.001 0.000 0.418 29 L C 1.432 178.346 176.870 0.074 0.000 1.216 29 L CA 0.760 55.638 54.840 0.063 0.000 0.915 29 L CB -1.562 40.544 42.059 0.077 0.000 1.834 29 L HN 1.233 nan 8.230 nan 0.000 0.943 30 G N -1.391 107.447 108.800 0.064 0.000 2.184 30 G HA2 -0.336 3.624 3.960 0.001 0.000 0.264 30 G HA3 -0.336 3.624 3.960 0.001 0.000 0.264 30 G C 0.100 175.032 174.900 0.054 0.000 0.975 30 G CA 0.608 45.739 45.100 0.050 0.000 0.642 30 G HN 0.516 nan 8.290 nan 0.000 0.536 31 N N -0.031 118.728 118.700 0.097 0.000 2.384 31 N HA 0.634 5.375 4.740 0.001 0.000 0.301 31 N C -0.354 175.192 175.510 0.060 0.000 1.133 31 N CA -0.012 53.069 53.050 0.053 0.000 0.853 31 N CB 1.351 39.859 38.487 0.035 0.000 1.241 31 N HN 0.020 nan 8.380 nan 0.000 0.502 32 T N 2.662 117.161 114.554 -0.090 0.000 2.743 32 T HA 0.298 4.649 4.350 0.001 0.000 0.293 32 T C -0.840 173.656 174.700 -0.340 0.000 0.945 32 T CA 0.164 62.166 62.100 -0.163 0.000 1.030 32 T CB -0.162 68.547 68.868 -0.265 0.000 0.912 32 T HN 0.237 nan 8.240 nan 0.000 0.483 33 Y N 2.947 123.101 120.300 -0.243 0.000 2.334 33 Y HA 0.260 4.810 4.550 0.000 0.000 0.336 33 Y C 0.968 176.684 175.900 -0.308 0.000 0.960 33 Y CA -0.965 56.962 58.100 -0.288 0.000 1.164 33 Y CB 0.696 38.867 38.460 -0.482 0.000 1.155 33 Y HN 0.616 nan 8.280 nan 0.000 0.478 34 H N 2.700 121.714 119.070 -0.094 0.000 2.782 34 H HA 0.238 4.794 4.556 0.001 0.000 0.285 34 H C 0.148 175.440 175.328 -0.061 0.000 1.093 34 H CA -0.320 55.695 56.048 -0.055 0.000 1.410 34 H CB 0.766 30.492 29.762 -0.060 0.000 1.439 34 H HN 0.611 nan 8.280 nan 0.000 0.469 35 T N 1.056 115.651 114.554 0.069 0.000 2.929 35 T HA 0.711 5.062 4.350 0.001 0.000 0.284 35 T C 0.753 175.494 174.700 0.068 0.000 1.014 35 T CA -0.252 61.883 62.100 0.059 0.000 1.051 35 T CB 2.426 71.354 68.868 0.100 0.000 1.028 35 T HN 0.797 nan 8.240 nan 0.000 0.485 36 G N 0.897 109.733 108.800 0.059 0.000 2.398 36 G HA2 0.470 4.430 3.960 0.001 0.000 0.251 36 G HA3 0.470 4.430 3.960 0.001 0.000 0.251 36 G C -0.667 174.259 174.900 0.043 0.000 1.277 36 G CA -0.187 44.941 45.100 0.048 0.000 0.927 36 G HN 1.498 nan 8.290 nan 0.000 0.477 37 T N -1.806 112.768 114.554 0.034 0.000 2.906 37 T HA 0.784 5.134 4.350 0.001 0.000 0.295 37 T C -0.808 173.912 174.700 0.035 0.000 1.061 37 T CA -0.689 61.433 62.100 0.037 0.000 1.000 37 T CB 2.074 70.955 68.868 0.022 0.000 1.103 37 T HN 0.853 nan 8.240 nan 0.000 0.486 38 I N 1.638 122.240 120.570 0.054 0.000 2.500 38 I HA 0.539 4.710 4.170 0.001 0.000 0.286 38 I C 0.577 176.745 176.117 0.085 0.000 1.063 38 I CA -1.039 60.289 61.300 0.047 0.000 1.062 38 I CB 1.611 39.627 38.000 0.026 0.000 1.223 38 I HN 1.189 nan 8.210 nan 0.000 0.435 39 A N 5.271 128.122 122.820 0.052 0.000 2.791 39 A HA -0.222 4.099 4.320 0.001 0.000 0.292 39 A C 1.182 178.776 177.584 0.017 0.000 1.487 39 A CA 1.170 53.240 52.037 0.055 0.000 0.760 39 A CB -1.801 17.254 19.000 0.092 0.000 1.031 39 A HN 2.122 nan 8.150 nan 0.000 0.503 40 S N -3.666 112.017 115.700 -0.028 0.000 2.929 40 S HA -0.293 4.178 4.470 0.001 0.000 0.271 40 S C -0.071 174.425 174.600 -0.174 0.000 1.295 40 S CA 2.072 60.207 58.200 -0.108 0.000 1.277 40 S CB -2.600 60.502 63.200 -0.163 0.000 1.557 40 S HN 2.047 nan 8.310 nan 0.000 0.666 41 H N 1.909 120.959 119.070 -0.033 0.000 2.562 41 H HA 0.677 5.233 4.556 0.001 0.000 0.314 41 H C 0.096 175.418 175.328 -0.010 0.000 1.079 41 H CA 0.039 56.070 56.048 -0.029 0.000 1.349 41 H CB 1.072 30.799 29.762 -0.058 0.000 1.432 41 H HN 0.480 nan 8.280 nan 0.000 0.479 42 E N 3.010 123.273 120.200 0.106 0.000 2.344 42 E HA 0.289 4.640 4.350 0.001 0.000 0.270 42 E C -0.830 175.824 176.600 0.090 0.000 1.021 42 E CA -0.371 56.078 56.400 0.082 0.000 0.887 42 E CB 0.354 30.098 29.700 0.073 0.000 0.997 42 E HN 0.424 nan 8.360 nan 0.000 0.429 43 V N 1.140 121.094 119.914 0.068 0.000 3.181 43 V HA 0.786 4.907 4.120 0.001 0.000 0.308 43 V C -1.086 175.024 176.094 0.028 0.000 1.214 43 V CA -0.984 61.344 62.300 0.048 0.000 1.053 43 V CB 2.293 34.133 31.823 0.029 0.000 1.069 43 V HN 0.339 nan 8.190 nan 0.000 0.441 44 V N 2.635 122.548 119.914 -0.002 0.000 2.524 44 V HA 0.497 4.617 4.120 0.001 0.000 0.297 44 V C -0.480 175.585 176.094 -0.049 0.000 1.035 44 V CA -0.301 61.958 62.300 -0.069 0.000 0.867 44 V CB 1.356 33.062 31.823 -0.196 0.000 1.004 44 V HN 0.834 nan 8.190 nan 0.000 0.426 45 L N 5.063 126.273 121.223 -0.022 0.000 2.309 45 L HA 0.862 5.203 4.340 0.001 0.000 0.282 45 L C -0.422 176.421 176.870 -0.044 0.000 1.036 45 L CA -0.838 53.984 54.840 -0.031 0.000 0.806 45 L CB 1.824 43.840 42.059 -0.073 0.000 1.220 45 L HN 0.454 nan 8.230 nan 0.000 0.429 46 V N 2.415 122.257 119.914 -0.120 0.000 2.969 46 V HA 0.279 4.399 4.120 0.001 0.000 0.304 46 V C -1.024 174.970 176.094 -0.166 0.000 1.192 46 V CA -0.423 61.718 62.300 -0.266 0.000 0.962 46 V CB 2.409 33.883 31.823 -0.582 0.000 1.045 46 V HN 0.905 nan 8.190 nan 0.000 0.428 47 E N 3.335 123.444 120.200 -0.152 0.000 2.046 47 E HA 0.311 4.662 4.350 0.001 0.000 0.279 47 E C 0.846 177.389 176.600 -0.096 0.000 0.989 47 E CA 0.342 56.693 56.400 -0.081 0.000 0.798 47 E CB 1.441 31.115 29.700 -0.043 0.000 1.086 47 E HN 0.901 nan 8.360 nan 0.000 0.399 48 S N 3.302 118.966 115.700 -0.059 0.000 2.395 48 S HA 0.233 4.703 4.470 0.001 0.000 0.225 48 S C 1.020 175.615 174.600 -0.009 0.000 1.027 48 S CA 0.360 58.540 58.200 -0.035 0.000 0.965 48 S CB -0.054 63.142 63.200 -0.007 0.000 0.812 48 S HN 0.814 nan 8.310 nan 0.000 0.482 49 G N 0.438 109.238 108.800 -0.000 0.000 2.497 49 G HA2 0.035 3.995 3.960 0.001 0.000 0.686 49 G HA3 0.035 3.995 3.960 0.001 0.000 0.686 49 G C -0.871 174.039 174.900 0.018 0.000 1.288 49 G CA -0.647 44.459 45.100 0.010 0.000 0.899 49 G HN 0.451 nan 8.290 nan 0.000 0.608 50 I N 1.574 122.155 120.570 0.018 0.000 2.472 50 I HA 0.583 4.753 4.170 0.001 0.000 0.290 50 I C 1.156 177.283 176.117 0.016 0.000 1.016 50 I CA 1.041 62.352 61.300 0.019 0.000 1.348 50 I CB 1.121 39.126 38.000 0.009 0.000 1.417 50 I HN 2.077 nan 8.210 nan 0.000 0.521 51 G N 4.580 113.392 108.800 0.021 0.000 2.603 51 G HA2 -0.157 3.804 3.960 0.001 0.000 0.686 51 G HA3 -0.157 3.804 3.960 0.001 0.000 0.686 51 G C 0.078 174.989 174.900 0.019 0.000 1.286 51 G CA -0.570 44.541 45.100 0.018 0.000 0.871 51 G HN 0.624 nan 8.290 nan 0.000 0.568 52 K N -0.483 119.924 120.400 0.013 0.000 2.026 52 K HA -0.020 4.301 4.320 0.001 0.000 0.208 52 K C 2.658 179.263 176.600 0.008 0.000 1.048 52 K CA 1.792 58.089 56.287 0.016 0.000 0.929 52 K CB -0.294 32.198 32.500 -0.013 0.000 0.713 52 K HN 0.330 nan 8.250 nan 0.000 0.439 53 V N 1.555 121.469 119.914 -0.000 0.000 2.295 53 V HA -0.266 3.855 4.120 0.001 0.000 0.246 53 V C 2.366 178.470 176.094 0.015 0.000 1.049 53 V CA 1.539 63.841 62.300 0.004 0.000 1.024 53 V CB -0.352 31.470 31.823 -0.001 0.000 0.648 53 V HN 0.327 nan 8.190 nan 0.000 0.447 54 M N 0.900 120.510 119.600 0.016 0.000 2.086 54 M HA -0.124 4.356 4.480 0.001 0.000 0.261 54 M C 2.576 178.893 176.300 0.028 0.000 1.067 54 M CA 2.368 57.681 55.300 0.023 0.000 1.116 54 M CB -1.751 30.860 32.600 0.018 0.000 1.348 54 M HN 0.638 nan 8.290 nan 0.000 0.407 55 S N 0.659 116.373 115.700 0.023 0.000 2.383 55 S HA -0.027 4.443 4.470 0.001 0.000 0.227 55 S C 2.160 176.778 174.600 0.030 0.000 1.026 55 S CA 1.198 59.413 58.200 0.024 0.000 0.981 55 S CB -0.773 62.438 63.200 0.019 0.000 0.818 55 S HN 0.429 nan 8.310 nan 0.000 0.472 56 A N 2.147 124.982 122.820 0.025 0.000 1.902 56 A HA 0.086 4.406 4.320 0.001 0.000 0.217 56 A C 2.381 179.990 177.584 0.043 0.000 1.181 56 A CA 1.627 53.679 52.037 0.025 0.000 0.623 56 A CB -0.787 18.223 19.000 0.016 0.000 0.818 56 A HN 0.574 nan 8.150 nan 0.000 0.443 57 M N 0.388 120.018 119.600 0.049 0.000 2.117 57 M HA -0.167 4.314 4.480 0.001 0.000 0.262 57 M C 2.544 178.908 176.300 0.106 0.000 1.065 57 M CA 1.870 57.211 55.300 0.068 0.000 1.114 57 M CB -0.496 32.143 32.600 0.065 0.000 1.361 57 M HN 0.681 nan 8.290 nan 0.000 0.408 58 S N -0.016 115.750 115.700 0.110 0.000 2.382 58 S HA -0.092 4.378 4.470 0.001 0.000 0.228 58 S C 1.805 176.505 174.600 0.167 0.000 1.027 58 S CA 1.314 59.613 58.200 0.166 0.000 0.991 58 S CB -1.007 62.248 63.200 0.093 0.000 0.823 58 S HN 0.287 nan 8.310 nan 0.000 0.469 59 V N 2.714 122.691 119.914 0.105 0.000 2.295 59 V HA -0.123 3.997 4.120 0.001 0.000 0.246 59 V C 3.202 179.359 176.094 0.104 0.000 1.049 59 V CA 1.685 64.041 62.300 0.094 0.000 1.024 59 V CB -1.602 30.253 31.823 0.054 0.000 0.648 59 V HN 0.685 nan 8.190 nan 0.000 0.447 60 A N 0.232 123.107 122.820 0.091 0.000 1.883 60 A HA -0.190 4.130 4.320 0.001 0.000 0.217 60 A C 2.140 179.786 177.584 0.103 0.000 1.186 60 A CA 1.981 54.067 52.037 0.081 0.000 0.624 60 A CB -0.512 18.526 19.000 0.063 0.000 0.822 60 A HN 0.413 nan 8.150 nan 0.000 0.444 61 I N -0.204 120.445 120.570 0.132 0.000 2.252 61 I HA -0.187 3.983 4.170 0.001 0.000 0.245 61 I C 2.471 178.721 176.117 0.221 0.000 1.102 61 I CA 1.084 62.462 61.300 0.131 0.000 1.385 61 I CB -1.384 36.672 38.000 0.093 0.000 1.064 61 I HN 0.291 nan 8.210 nan 0.000 0.414 62 L N 0.603 121.984 121.223 0.263 0.000 2.046 62 L HA -0.179 4.161 4.340 0.001 0.000 0.208 62 L C 2.782 179.801 176.870 0.248 0.000 1.077 62 L CA 1.403 56.425 54.840 0.304 0.000 0.747 62 L CB -0.620 41.569 42.059 0.216 0.000 0.896 62 L HN 0.186 nan 8.230 nan 0.000 0.432 63 A N -0.395 122.523 122.820 0.164 0.000 1.872 63 A HA -0.239 4.082 4.320 0.001 0.000 0.214 63 A C 1.937 179.576 177.584 0.091 0.000 1.187 63 A CA 2.037 54.144 52.037 0.116 0.000 0.614 63 A CB -0.482 18.567 19.000 0.082 0.000 0.826 63 A HN 0.421 nan 8.150 nan 0.000 0.442 64 D N -2.112 118.335 120.400 0.079 0.000 2.154 64 D HA -0.138 4.502 4.640 0.001 0.000 0.211 64 D C 1.976 178.265 176.300 -0.017 0.000 0.977 64 D CA 1.197 55.213 54.000 0.026 0.000 0.869 64 D CB -0.343 40.467 40.800 0.017 0.000 1.022 64 D HN 0.428 nan 8.370 nan 0.000 0.461 65 H N -1.004 117.990 119.070 -0.126 0.000 2.353 65 H HA -0.077 4.479 4.556 0.000 0.000 0.300 65 H C 1.120 176.133 175.328 -0.525 0.000 1.090 65 H CA 1.247 57.079 56.048 -0.359 0.000 1.327 65 H CB -0.146 29.314 29.762 -0.504 0.000 1.383 65 H HN 0.244 nan 8.280 nan 0.000 0.508 66 F N 0.364 120.385 119.950 0.119 0.000 2.695 66 F HA 0.131 4.658 4.527 0.000 0.000 0.303 66 F C 0.601 176.434 175.800 0.056 0.000 1.091 66 F CA -0.163 57.891 58.000 0.090 0.000 1.300 66 F CB 0.314 39.360 39.000 0.077 0.000 1.071 66 F HN -0.046 nan 8.300 nan 0.000 0.578 67 Q N 0.333 120.221 119.800 0.147 0.000 2.416 67 Q HA -0.174 4.166 4.340 0.001 0.000 0.319 67 Q C 0.010 176.085 176.000 0.126 0.000 1.318 67 Q CA 0.686 56.550 55.803 0.100 0.000 0.915 67 Q CB -2.081 26.687 28.738 0.051 0.000 1.184 67 Q HN 0.371 nan 8.270 nan 0.000 0.444 68 V N -3.190 116.818 119.914 0.156 0.000 3.096 68 V HA 0.120 4.240 4.120 0.001 0.000 0.306 68 V C 1.034 177.195 176.094 0.112 0.000 1.088 68 V CA 0.319 62.703 62.300 0.139 0.000 1.129 68 V CB 1.174 33.082 31.823 0.142 0.000 1.014 68 V HN 0.268 nan 8.190 nan 0.000 0.486 69 D N 1.775 122.243 120.400 0.114 0.000 2.389 69 D HA 0.469 5.109 4.640 0.001 0.000 0.206 69 D C 0.538 176.917 176.300 0.130 0.000 1.055 69 D CA 1.226 55.290 54.000 0.107 0.000 0.856 69 D CB 1.294 42.157 40.800 0.105 0.000 0.957 69 D HN 0.960 nan 8.370 nan 0.000 0.509 70 A N 0.315 123.229 122.820 0.157 0.000 2.610 70 A HA 0.691 5.012 4.320 0.001 0.000 0.291 70 A C -1.802 175.883 177.584 0.169 0.000 1.086 70 A CA -0.585 51.579 52.037 0.211 0.000 0.677 70 A CB 1.160 20.382 19.000 0.370 0.000 1.278 70 A HN 0.039 nan 8.150 nan 0.000 0.414 71 L N 0.841 122.170 121.223 0.177 0.000 2.408 71 L HA 0.688 5.029 4.340 0.001 0.000 0.268 71 L C -1.102 175.823 176.870 0.092 0.000 0.986 71 L CA -0.306 54.601 54.840 0.112 0.000 0.820 71 L CB 2.019 44.131 42.059 0.088 0.000 1.303 71 L HN 0.618 nan 8.230 nan 0.000 0.411 72 I N 2.203 122.795 120.570 0.037 0.000 2.533 72 I HA 0.338 4.509 4.170 0.001 0.000 0.290 72 I C -0.905 175.209 176.117 -0.005 0.000 1.056 72 I CA -0.563 60.735 61.300 -0.004 0.000 1.057 72 I CB 2.349 40.317 38.000 -0.053 0.000 1.240 72 I HN 0.525 nan 8.210 nan 0.000 0.423 73 N N 3.288 121.982 118.700 -0.010 0.000 2.399 73 N HA 0.523 5.263 4.740 0.001 0.000 0.295 73 N C -1.084 174.420 175.510 -0.011 0.000 1.048 73 N CA -0.061 52.986 53.050 -0.005 0.000 0.886 73 N CB 1.883 40.368 38.487 -0.002 0.000 1.185 73 N HN 0.619 nan 8.380 nan 0.000 0.487 74 T N 1.286 115.839 114.554 -0.001 0.000 2.909 74 T HA 0.838 5.188 4.350 0.001 0.000 0.299 74 T C -0.312 174.401 174.700 0.022 0.000 1.073 74 T CA 0.204 62.305 62.100 0.002 0.000 0.999 74 T CB 0.718 69.585 68.868 -0.001 0.000 1.098 74 T HN 0.797 nan 8.240 nan 0.000 0.477 75 G N 1.932 110.752 108.800 0.032 0.000 2.404 75 G HA2 0.424 4.384 3.960 0.001 0.000 0.253 75 G HA3 0.424 4.384 3.960 0.001 0.000 0.253 75 G C -0.769 174.180 174.900 0.083 0.000 1.253 75 G CA 0.024 45.161 45.100 0.061 0.000 0.917 75 G HN 1.371 nan 8.290 nan 0.000 0.480 76 S N -0.721 115.064 115.700 0.142 0.000 2.681 76 S HA 0.983 5.454 4.470 0.001 0.000 0.299 76 S C 0.022 174.734 174.600 0.186 0.000 1.113 76 S CA 0.539 58.851 58.200 0.187 0.000 1.013 76 S CB 1.823 65.210 63.200 0.311 0.000 1.076 76 S HN 2.475 nan 8.310 nan 0.000 0.534 77 A N 0.326 123.250 122.820 0.173 0.000 2.599 77 A HA 0.824 5.145 4.320 0.001 0.000 0.290 77 A C -0.212 177.436 177.584 0.106 0.000 1.101 77 A CA -0.546 51.564 52.037 0.122 0.000 0.674 77 A CB 0.706 19.749 19.000 0.072 0.000 1.277 77 A HN 1.494 nan 8.150 nan 0.000 0.419 78 G N 0.017 108.836 108.800 0.031 0.000 2.332 78 G HA2 0.671 4.631 3.960 0.001 0.000 0.310 78 G HA3 0.671 4.631 3.960 0.001 0.000 0.310 78 G C 0.116 175.002 174.900 -0.024 0.000 1.123 78 G CA 0.348 45.441 45.100 -0.011 0.000 0.873 78 G HN 1.674 nan 8.290 nan 0.000 0.460 79 A N 1.744 124.554 122.820 -0.015 0.000 2.409 79 A HA 0.494 4.814 4.320 0.001 0.000 0.267 79 A C 1.211 178.759 177.584 -0.061 0.000 1.127 79 A CA 0.089 52.101 52.037 -0.042 0.000 0.795 79 A CB 0.817 19.794 19.000 -0.038 0.000 1.061 79 A HN 1.585 nan 8.150 nan 0.000 0.502 80 V N -0.027 119.846 119.914 -0.069 0.000 3.371 80 V HA 0.516 4.636 4.120 0.001 0.000 0.246 80 V C 1.039 177.094 176.094 -0.065 0.000 1.303 80 V CA 0.633 62.893 62.300 -0.067 0.000 1.156 80 V CB -1.112 30.673 31.823 -0.063 0.000 0.929 80 V HN 1.144 nan 8.190 nan 0.000 0.459 81 A N 1.548 124.321 122.820 -0.078 0.000 2.450 81 A HA 0.462 4.783 4.320 0.001 0.000 0.255 81 A C 0.227 177.758 177.584 -0.088 0.000 1.096 81 A CA 0.101 52.090 52.037 -0.081 0.000 0.778 81 A CB 0.092 19.030 19.000 -0.104 0.000 1.031 81 A HN 0.558 nan 8.150 nan 0.000 0.494 82 E N 1.309 121.470 120.200 -0.065 0.000 2.529 82 E HA 0.339 4.689 4.350 0.001 0.000 0.259 82 E C 1.338 177.900 176.600 -0.064 0.000 0.966 82 E CA 1.800 58.166 56.400 -0.056 0.000 0.937 82 E CB 0.041 29.716 29.700 -0.042 0.000 0.923 82 E HN 1.512 nan 8.360 nan 0.000 0.468 83 G N 3.992 112.760 108.800 -0.053 0.000 2.258 83 G HA2 -0.269 3.692 3.960 0.001 0.000 0.233 83 G HA3 -0.269 3.692 3.960 0.001 0.000 0.233 83 G C 0.375 175.244 174.900 -0.053 0.000 1.006 83 G CA 0.036 45.110 45.100 -0.043 0.000 0.620 83 G HN 0.532 nan 8.290 nan 0.000 0.511 84 I N 2.354 122.855 120.570 -0.116 0.000 2.471 84 I HA 0.492 4.662 4.170 0.001 0.000 0.286 84 I C 0.971 177.055 176.117 -0.054 0.000 1.079 84 I CA 0.149 61.354 61.300 -0.158 0.000 1.398 84 I CB 1.260 39.073 38.000 -0.312 0.000 1.403 84 I HN 0.381 nan 8.210 nan 0.000 0.530 85 A N 6.490 129.312 122.820 0.003 0.000 2.281 85 A HA 0.606 4.926 4.320 0.001 0.000 0.329 85 A C -0.211 177.363 177.584 -0.017 0.000 1.122 85 A CA -0.555 51.481 52.037 -0.001 0.000 0.850 85 A CB 0.999 20.001 19.000 0.004 0.000 1.207 85 A HN 0.443 nan 8.150 nan 0.000 0.495 86 V N 1.072 120.957 119.914 -0.049 0.000 2.673 86 V HA 0.403 4.523 4.120 0.001 0.000 0.303 86 V C 1.577 177.562 176.094 -0.183 0.000 1.046 86 V CA 1.967 64.184 62.300 -0.139 0.000 1.126 86 V CB 0.230 31.879 31.823 -0.291 0.000 0.934 86 V HN 1.944 nan 8.190 nan 0.000 0.487 87 G N 3.755 112.465 108.800 -0.150 0.000 2.234 87 G HA2 -0.187 3.773 3.960 0.001 0.000 0.235 87 G HA3 -0.187 3.773 3.960 0.001 0.000 0.235 87 G C -0.012 174.875 174.900 -0.022 0.000 0.997 87 G CA 0.049 45.084 45.100 -0.108 0.000 0.623 87 G HN 0.669 nan 8.290 nan 0.000 0.514 88 D N 0.149 120.562 120.400 0.023 0.000 2.357 88 D HA 0.504 5.144 4.640 0.001 0.000 0.242 88 D C 0.471 176.844 176.300 0.122 0.000 1.153 88 D CA 0.127 54.190 54.000 0.105 0.000 0.918 88 D CB 1.644 42.582 40.800 0.229 0.000 1.181 88 D HN 0.225 nan 8.370 nan 0.000 0.435 89 V N 1.599 121.611 119.914 0.163 0.000 2.459 89 V HA 0.353 4.473 4.120 0.001 0.000 0.295 89 V C -0.108 176.124 176.094 0.231 0.000 1.029 89 V CA -0.750 61.638 62.300 0.146 0.000 0.874 89 V CB 1.957 33.837 31.823 0.094 0.000 0.985 89 V HN 0.216 nan 8.190 nan 0.000 0.438 90 V N 6.283 126.300 119.914 0.171 0.000 2.409 90 V HA 0.493 4.613 4.120 0.001 0.000 0.291 90 V C -0.413 175.747 176.094 0.110 0.000 1.020 90 V CA -0.476 61.932 62.300 0.179 0.000 0.848 90 V CB 1.637 33.528 31.823 0.113 0.000 0.990 90 V HN 0.672 nan 8.190 nan 0.000 0.430 91 I N 4.305 124.951 120.570 0.126 0.000 2.315 91 I HA 0.562 4.732 4.170 0.001 0.000 0.291 91 I C 0.724 176.873 176.117 0.053 0.000 1.006 91 I CA 0.034 61.361 61.300 0.045 0.000 1.265 91 I CB 1.611 39.617 38.000 0.011 0.000 1.387 91 I HN 0.672 nan 8.210 nan 0.000 0.475 92 A N 4.805 127.639 122.820 0.023 0.000 2.347 92 A HA 0.331 4.651 4.320 0.001 0.000 0.287 92 A C 0.796 178.396 177.584 0.027 0.000 1.199 92 A CA -0.497 51.557 52.037 0.029 0.000 0.851 92 A CB -0.059 18.953 19.000 0.021 0.000 1.118 92 A HN 0.796 nan 8.150 nan 0.000 0.525 93 D N 2.088 122.507 120.400 0.031 0.000 2.289 93 D HA 0.037 4.677 4.640 0.001 0.000 0.207 93 D C 0.308 176.621 176.300 0.022 0.000 0.966 93 D CA 1.131 55.147 54.000 0.026 0.000 0.868 93 D CB 0.197 41.011 40.800 0.022 0.000 0.943 93 D HN 0.500 nan 8.370 nan 0.000 0.514 94 K N -0.760 119.653 120.400 0.021 0.000 2.536 94 K HA 0.594 4.914 4.320 0.001 0.000 0.269 94 K C -1.432 175.212 176.600 0.073 0.000 0.965 94 K CA -0.810 55.502 56.287 0.041 0.000 0.860 94 K CB 2.431 34.908 32.500 -0.038 0.000 1.423 94 K HN -0.120 nan 8.250 nan 0.000 0.438 95 L N 0.758 122.056 121.223 0.126 0.000 2.393 95 L HA 0.855 5.195 4.340 0.001 0.000 0.260 95 L C -1.146 175.755 176.870 0.052 0.000 1.002 95 L CA -0.576 54.304 54.840 0.068 0.000 0.818 95 L CB 2.248 44.324 42.059 0.028 0.000 1.369 95 L HN 0.853 nan 8.230 nan 0.000 0.412 96 A N 0.598 123.323 122.820 -0.159 0.000 2.606 96 A HA 0.729 5.050 4.320 0.001 0.000 0.293 96 A C -1.977 175.364 177.584 -0.405 0.000 1.082 96 A CA -0.510 51.313 52.037 -0.357 0.000 0.685 96 A CB 0.851 19.483 19.000 -0.613 0.000 1.284 96 A HN 0.516 nan 8.150 nan 0.000 0.408 97 Y N 0.988 121.171 120.300 -0.195 0.000 2.316 97 Y HA 0.338 4.888 4.550 0.000 0.000 0.331 97 Y C 1.540 177.347 175.900 -0.156 0.000 1.083 97 Y CA 0.443 58.424 58.100 -0.200 0.000 1.206 97 Y CB 1.046 39.415 38.460 -0.151 0.000 1.195 97 Y HN 0.969 nan 8.280 nan 0.000 0.497 98 H N -1.467 117.687 119.070 0.140 0.000 2.575 98 H HA 0.086 4.642 4.556 0.000 0.000 0.267 98 H C 0.153 175.669 175.328 0.315 0.000 0.966 98 H CA 0.302 56.530 56.048 0.299 0.000 1.165 98 H CB 0.137 30.040 29.762 0.234 0.000 1.433 98 H HN 0.584 nan 8.280 nan 0.000 0.544 99 D N 0.483 120.891 120.400 0.012 0.000 2.538 99 D HA 0.112 4.752 4.640 0.001 0.000 0.231 99 D C -0.490 175.739 176.300 -0.118 0.000 1.229 99 D CA -0.398 53.628 54.000 0.044 0.000 0.828 99 D CB -0.274 40.494 40.800 -0.053 0.000 1.035 99 D HN 0.192 nan 8.370 nan 0.000 0.495 100 V N 0.964 120.721 119.914 -0.263 0.000 2.417 100 V HA 0.360 4.480 4.120 0.001 0.000 0.291 100 V C -0.737 175.023 176.094 -0.558 0.000 1.024 100 V CA -0.656 61.432 62.300 -0.353 0.000 0.861 100 V CB 1.763 33.400 31.823 -0.310 0.000 0.985 100 V HN 0.079 nan 8.190 nan 0.000 0.436 101 D N 4.158 124.362 120.400 -0.325 0.000 2.421 101 D HA 0.379 5.019 4.640 0.001 0.000 0.254 101 D C -0.308 175.950 176.300 -0.071 0.000 1.238 101 D CA -0.178 53.679 54.000 -0.238 0.000 0.919 101 D CB 1.893 42.674 40.800 -0.032 0.000 1.152 101 D HN 0.252 nan 8.370 nan 0.000 0.552 102 V N 3.297 123.195 119.914 -0.027 0.000 2.991 102 V HA 0.031 4.151 4.120 0.001 0.000 0.355 102 V C 2.072 178.330 176.094 0.273 0.000 1.384 102 V CA 0.438 62.823 62.300 0.143 0.000 1.171 102 V CB 0.173 32.042 31.823 0.078 0.000 1.190 102 V HN 0.680 nan 8.190 nan 0.000 0.540 103 T N -1.433 113.210 114.554 0.149 0.000 2.977 103 T HA -0.127 4.223 4.350 0.001 0.000 0.271 103 T C 1.925 176.673 174.700 0.080 0.000 1.105 103 T CA 1.463 63.649 62.100 0.144 0.000 1.116 103 T CB -0.091 68.850 68.868 0.123 0.000 0.878 103 T HN 0.497 nan 8.240 nan 0.000 0.509 104 A N 0.692 123.515 122.820 0.004 0.000 2.024 104 A HA 0.148 4.468 4.320 0.001 0.000 0.220 104 A C 1.658 179.071 177.584 -0.285 0.000 1.164 104 A CA 0.885 52.814 52.037 -0.180 0.000 0.643 104 A CB -0.929 17.878 19.000 -0.321 0.000 0.806 104 A HN 0.580 nan 8.150 nan 0.000 0.451 105 F N -1.353 118.627 119.950 0.050 0.000 2.765 105 F HA 0.367 4.894 4.527 -0.000 0.000 0.302 105 F C 1.841 177.551 175.800 -0.151 0.000 1.111 105 F CA 0.580 58.566 58.000 -0.024 0.000 1.359 105 F CB 0.342 39.361 39.000 0.031 0.000 1.097 105 F HN 0.354 nan 8.300 nan 0.000 0.577 106 G N -1.261 107.561 108.800 0.037 0.000 2.179 106 G HA2 -0.272 3.688 3.960 0.001 0.000 0.220 106 G HA3 -0.272 3.688 3.960 0.001 0.000 0.220 106 G C 0.077 174.948 174.900 -0.047 0.000 0.990 106 G CA -0.654 44.422 45.100 -0.040 0.000 0.646 106 G HN 0.196 nan 8.290 nan 0.000 0.517 107 Y N 1.320 121.670 120.300 0.082 0.000 2.426 107 Y HA 0.520 5.071 4.550 0.002 0.000 0.344 107 Y C 1.232 177.146 175.900 0.023 0.000 1.256 107 Y CA 0.344 58.470 58.100 0.042 0.000 1.451 107 Y CB 0.610 39.092 38.460 0.036 0.000 1.342 107 Y HN 0.455 nan 8.280 nan 0.000 0.600 108 A N 2.148 125.079 122.820 0.186 0.000 2.386 108 A HA 0.148 4.468 4.320 0.001 0.000 0.248 108 A C -0.933 176.697 177.584 0.077 0.000 1.082 108 A CA -0.462 51.636 52.037 0.102 0.000 0.789 108 A CB -0.287 18.746 19.000 0.055 0.000 1.025 108 A HN 0.717 nan 8.150 nan 0.000 0.490 109 Y N 0.802 121.082 120.300 -0.033 0.000 2.610 109 Y HA 0.333 4.883 4.550 0.000 0.000 0.332 109 Y C 1.451 177.328 175.900 -0.039 0.000 1.201 109 Y CA 1.482 59.529 58.100 -0.089 0.000 1.465 109 Y CB 0.369 38.693 38.460 -0.227 0.000 1.283 109 Y HN 1.445 nan 8.280 nan 0.000 0.563 110 G N 3.655 112.036 108.800 -0.699 0.000 2.217 110 G HA2 -0.316 3.644 3.960 0.001 0.000 0.246 110 G HA3 -0.316 3.644 3.960 0.001 0.000 0.246 110 G C 0.150 175.002 174.900 -0.080 0.000 0.990 110 G CA 0.200 45.174 45.100 -0.210 0.000 0.627 110 G HN 0.785 nan 8.290 nan 0.000 0.522 111 Q N 0.715 120.439 119.800 -0.127 0.000 2.314 111 Q HA 0.639 4.979 4.340 0.001 0.000 0.257 111 Q C 0.556 176.418 176.000 -0.231 0.000 0.975 111 Q CA -0.817 54.908 55.803 -0.130 0.000 0.933 111 Q CB 0.479 29.171 28.738 -0.077 0.000 1.195 111 Q HN 0.384 nan 8.270 nan 0.000 0.426 112 M N 3.743 123.252 119.600 -0.151 0.000 2.243 112 M HA 0.327 4.808 4.480 0.001 0.000 0.341 112 M C -0.763 175.252 176.300 -0.475 0.000 1.130 112 M CA 0.058 55.224 55.300 -0.224 0.000 1.162 112 M CB 0.705 33.295 32.600 -0.015 0.000 1.497 112 M HN 0.668 nan 8.290 nan 0.000 0.456 113 A N 4.072 126.559 122.820 -0.555 0.000 2.531 113 A HA 0.200 4.520 4.320 0.001 0.000 0.236 113 A C 0.369 177.779 177.584 -0.289 0.000 1.062 113 A CA 0.475 52.098 52.037 -0.689 0.000 0.760 113 A CB -0.503 18.302 19.000 -0.325 0.000 0.995 113 A HN 0.967 nan 8.150 nan 0.000 0.501 114 Q N -1.173 118.552 119.800 -0.125 0.000 2.460 114 Q HA -0.186 4.155 4.340 0.001 0.000 0.248 114 Q C -0.394 175.637 176.000 0.052 0.000 0.847 114 Q CA 1.412 57.234 55.803 0.032 0.000 1.214 114 Q CB -1.419 27.332 28.738 0.021 0.000 1.523 114 Q HN 0.843 nan 8.270 nan 0.000 0.602 115 Q N -0.269 119.528 119.800 -0.005 0.000 2.451 115 Q HA 0.561 4.901 4.340 0.001 0.000 0.281 115 Q C -2.441 173.517 176.000 -0.070 0.000 1.099 115 Q CA -1.901 53.929 55.803 0.045 0.000 0.806 115 Q CB 1.917 30.739 28.738 0.140 0.000 1.419 115 Q HN -0.074 nan 8.270 nan 0.000 0.427 116 P HA 0.114 nan 4.420 nan 0.000 0.276 116 P C 0.546 177.563 177.300 -0.471 0.000 1.252 116 P CA -0.456 62.469 63.100 -0.292 0.000 0.802 116 P CB 1.105 32.574 31.700 -0.385 0.000 1.035 117 L N 1.293 122.314 121.223 -0.337 0.000 2.027 117 L HA 0.049 4.389 4.340 0.001 0.000 0.206 117 L C 0.443 176.898 176.870 -0.691 0.000 1.074 117 L CA 1.542 56.129 54.840 -0.422 0.000 0.745 117 L CB -1.040 40.824 42.059 -0.324 0.000 0.898 117 L HN 0.268 nan 8.230 nan 0.000 0.433 118 Y N -1.563 118.487 120.300 -0.417 0.000 2.409 118 Y HA 0.484 5.034 4.550 0.000 0.000 0.339 118 Y C -0.676 174.845 175.900 -0.630 0.000 1.033 118 Y CA -0.917 56.936 58.100 -0.413 0.000 1.094 118 Y CB 1.216 39.583 38.460 -0.155 0.000 1.210 118 Y HN -0.201 nan 8.280 nan 0.000 0.456 119 F N 1.373 121.325 119.950 0.004 0.000 2.436 119 F HA 0.410 4.937 4.527 0.001 0.000 0.340 119 F C -0.083 175.713 175.800 -0.006 0.000 1.113 119 F CA -1.133 56.821 58.000 -0.078 0.000 1.022 119 F CB 1.258 40.181 39.000 -0.128 0.000 1.128 119 F HN 0.370 nan 8.300 nan 0.000 0.466 120 E N 1.462 121.755 120.200 0.155 0.000 2.175 120 E HA 0.379 4.730 4.350 0.001 0.000 0.278 120 E C -0.632 176.031 176.600 0.105 0.000 0.969 120 E CA -0.730 55.730 56.400 0.101 0.000 0.796 120 E CB 1.592 31.328 29.700 0.059 0.000 1.104 120 E HN 0.453 nan 8.360 nan 0.000 0.395 121 S N 1.803 117.553 115.700 0.083 0.000 2.572 121 S HA -0.043 4.428 4.470 0.001 0.000 0.279 121 S C -0.055 174.588 174.600 0.071 0.000 1.341 121 S CA -0.319 57.936 58.200 0.091 0.000 1.043 121 S CB 0.462 63.707 63.200 0.075 0.000 0.887 121 S HN 0.535 nan 8.310 nan 0.000 0.516 122 D N 1.193 121.633 120.400 0.067 0.000 2.531 122 D HA -0.020 4.620 4.640 0.001 0.000 0.239 122 D C 0.986 177.269 176.300 -0.029 0.000 1.144 122 D CA 0.556 54.513 54.000 -0.072 0.000 0.869 122 D CB 0.546 41.093 40.800 -0.420 0.000 1.160 122 D HN 0.391 nan 8.370 nan 0.000 0.484 123 K N 1.742 122.119 120.400 -0.037 0.000 2.103 123 K HA -0.132 4.188 4.320 0.001 0.000 0.207 123 K C 1.874 178.483 176.600 0.015 0.000 1.048 123 K CA 1.471 57.757 56.287 -0.002 0.000 0.930 123 K CB -0.038 32.459 32.500 -0.005 0.000 0.716 123 K HN 0.475 nan 8.250 nan 0.000 0.444 124 T N 1.020 115.556 114.554 -0.031 0.000 2.777 124 T HA -0.084 4.267 4.350 0.001 0.000 0.266 124 T C 1.524 176.346 174.700 0.203 0.000 1.040 124 T CA 1.052 63.171 62.100 0.031 0.000 1.141 124 T CB -0.209 68.633 68.868 -0.043 0.000 0.868 124 T HN 0.029 nan 8.240 nan 0.000 0.444 125 F N 1.291 121.300 119.950 0.099 0.000 2.102 125 F HA -0.054 4.474 4.527 0.001 0.000 0.298 125 F C 2.562 178.338 175.800 -0.041 0.000 1.105 125 F CA -0.204 57.871 58.000 0.125 0.000 1.239 125 F CB -1.471 37.560 39.000 0.052 0.000 0.991 125 F HN -0.022 nan 8.300 nan 0.000 0.474 126 V N 0.083 120.086 119.914 0.149 0.000 2.343 126 V HA -0.298 3.822 4.120 0.001 0.000 0.247 126 V C 2.635 178.749 176.094 0.034 0.000 1.051 126 V CA 1.746 64.064 62.300 0.030 0.000 1.036 126 V CB -1.438 30.408 31.823 0.038 0.000 0.654 126 V HN 0.336 nan 8.190 nan 0.000 0.451 127 A N -0.874 121.991 122.820 0.075 0.000 1.877 127 A HA -0.272 4.048 4.320 0.001 0.000 0.216 127 A C 2.186 179.818 177.584 0.079 0.000 1.186 127 A CA 1.891 53.968 52.037 0.068 0.000 0.620 127 A CB -0.464 18.578 19.000 0.069 0.000 0.822 127 A HN 0.620 nan 8.150 nan 0.000 0.443 128 Q N -1.048 118.846 119.800 0.155 0.000 2.119 128 Q HA -0.043 4.298 4.340 0.001 0.000 0.201 128 Q C 2.085 178.201 176.000 0.194 0.000 0.972 128 Q CA 1.279 57.203 55.803 0.203 0.000 0.847 128 Q CB -0.234 28.698 28.738 0.323 0.000 0.903 128 Q HN 0.776 nan 8.270 nan 0.000 0.433 129 I N 0.756 121.391 120.570 0.109 0.000 2.394 129 I HA -0.301 3.869 4.170 0.001 0.000 0.251 129 I C 2.043 178.028 176.117 -0.220 0.000 1.136 129 I CA 1.173 62.422 61.300 -0.085 0.000 1.425 129 I CB 0.115 37.792 38.000 -0.537 0.000 1.079 129 I HN 0.253 nan 8.210 nan 0.000 0.425 130 Q N 0.050 119.724 119.800 -0.210 0.000 2.119 130 Q HA -0.279 4.061 4.340 0.001 0.000 0.201 130 Q C 2.015 177.887 176.000 -0.213 0.000 0.972 130 Q CA 1.727 57.339 55.803 -0.318 0.000 0.847 130 Q CB -0.186 28.498 28.738 -0.089 0.000 0.903 130 Q HN 0.582 nan 8.270 nan 0.000 0.433 131 E N 0.593 120.745 120.200 -0.079 0.000 2.150 131 E HA -0.155 4.195 4.350 0.001 0.000 0.193 131 E C 1.783 178.350 176.600 -0.056 0.000 0.985 131 E CA 1.308 57.688 56.400 -0.033 0.000 0.814 131 E CB 0.117 29.824 29.700 0.013 0.000 0.752 131 E HN 0.310 nan 8.360 nan 0.000 0.466 132 S N -0.330 115.325 115.700 -0.075 0.000 2.522 132 S HA 0.076 4.546 4.470 0.001 0.000 0.227 132 S C 0.882 175.392 174.600 -0.150 0.000 0.986 132 S CA -0.134 58.022 58.200 -0.074 0.000 0.929 132 S CB -0.069 63.121 63.200 -0.017 0.000 0.769 132 S HN 0.100 nan 8.310 nan 0.000 0.529 133 L N 1.255 122.311 121.223 -0.278 0.000 2.334 133 L HA 0.538 4.878 4.340 0.001 0.000 0.270 133 L C 0.315 177.099 176.870 -0.144 0.000 1.018 133 L CA -0.775 53.834 54.840 -0.385 0.000 0.811 133 L CB 1.768 43.188 42.059 -1.065 0.000 1.271 133 L HN 0.093 nan 8.230 nan 0.000 0.443 134 S N 0.277 115.994 115.700 0.029 0.000 2.513 134 S HA 0.118 4.588 4.470 0.001 0.000 0.276 134 S C 0.719 175.544 174.600 0.376 0.000 1.254 134 S CA -0.606 57.692 58.200 0.163 0.000 1.053 134 S CB 1.043 64.314 63.200 0.119 0.000 0.958 134 S HN 0.582 nan 8.310 nan 0.000 0.491 135 Q N 3.709 123.670 119.800 0.268 0.000 2.364 135 Q HA 0.025 4.365 4.340 0.001 0.000 0.207 135 Q C 1.538 177.602 176.000 0.105 0.000 0.970 135 Q CA 1.075 57.022 55.803 0.240 0.000 0.888 135 Q CB -0.181 28.645 28.738 0.146 0.000 0.951 135 Q HN 0.765 nan 8.270 nan 0.000 0.469 136 L N 0.428 121.709 121.223 0.097 0.000 2.492 136 L HA 0.020 4.360 4.340 0.001 0.000 0.223 136 L C 0.718 177.602 176.870 0.024 0.000 1.132 136 L CA -0.029 54.834 54.840 0.038 0.000 0.850 136 L CB -0.012 42.069 42.059 0.037 0.000 0.966 136 L HN -0.012 nan 8.230 nan 0.000 0.454 137 D N 0.433 120.886 120.400 0.089 0.000 2.336 137 D HA 0.018 4.659 4.640 0.001 0.000 0.249 137 D C 0.759 176.976 176.300 -0.138 0.000 1.213 137 D CA 0.014 54.058 54.000 0.074 0.000 0.870 137 D CB 1.040 41.998 40.800 0.264 0.000 1.076 137 D HN -0.028 nan 8.370 nan 0.000 0.483 138 Q N 2.722 122.417 119.800 -0.174 0.000 2.360 138 Q HA 0.085 4.426 4.340 0.001 0.000 0.202 138 Q C 0.338 176.120 176.000 -0.363 0.000 0.915 138 Q CA 0.151 55.770 55.803 -0.306 0.000 0.943 138 Q CB 0.273 28.910 28.738 -0.169 0.000 1.064 138 Q HN 0.530 nan 8.270 nan 0.000 0.511 139 N N 0.407 118.966 118.700 -0.236 0.000 2.336 139 N HA 0.001 4.741 4.740 0.001 0.000 0.189 139 N C 0.011 175.403 175.510 -0.197 0.000 1.113 139 N CA 0.105 53.059 53.050 -0.161 0.000 0.858 139 N CB 0.491 38.968 38.487 -0.016 0.000 0.970 139 N HN 0.357 nan 8.380 nan 0.000 0.471 140 W N 0.564 121.615 121.300 -0.415 0.000 2.706 140 W HA 0.524 5.184 4.660 0.000 0.000 0.346 140 W C -0.639 175.511 176.519 -0.616 0.000 1.071 140 W CA -0.426 56.709 57.345 -0.350 0.000 1.206 140 W CB 0.435 29.794 29.460 -0.167 0.000 1.413 140 W HN -0.134 nan 8.180 nan 0.000 0.542 141 H N 2.013 121.216 119.070 0.220 0.000 2.928 141 H HA 0.569 5.126 4.556 0.001 0.000 0.371 141 H C -1.368 174.092 175.328 0.220 0.000 1.186 141 H CA -0.951 55.121 56.048 0.040 0.000 1.134 141 H CB 3.006 32.760 29.762 -0.014 0.000 1.824 141 H HN 0.350 nan 8.280 nan 0.000 0.554 142 L N 0.969 122.344 121.223 0.253 0.000 2.376 142 L HA 0.662 5.002 4.340 0.001 0.000 0.275 142 L C -0.076 176.866 176.870 0.119 0.000 0.987 142 L CA 0.287 55.258 54.840 0.218 0.000 0.828 142 L CB 1.371 43.585 42.059 0.259 0.000 1.249 142 L HN 0.973 nan 8.230 nan 0.000 0.409 143 G N 3.282 112.134 108.800 0.087 0.000 2.356 143 G HA2 0.278 4.238 3.960 0.001 0.000 0.281 143 G HA3 0.278 4.238 3.960 0.001 0.000 0.281 143 G C -2.124 172.796 174.900 0.033 0.000 1.246 143 G CA -0.687 44.441 45.100 0.046 0.000 0.889 143 G HN 0.663 nan 8.290 nan 0.000 0.486 144 L N 0.840 122.079 121.223 0.026 0.000 2.331 144 L HA 0.752 5.092 4.340 0.001 0.000 0.278 144 L C -0.263 176.620 176.870 0.022 0.000 1.106 144 L CA -0.379 54.479 54.840 0.030 0.000 0.824 144 L CB 0.503 42.598 42.059 0.060 0.000 1.142 144 L HN 0.395 nan 8.230 nan 0.000 0.443 145 I N 5.298 125.874 120.570 0.011 0.000 2.406 145 I HA 0.537 4.707 4.170 0.001 0.000 0.290 145 I C -0.163 175.936 176.117 -0.030 0.000 0.999 145 I CA -0.667 60.634 61.300 0.002 0.000 1.124 145 I CB 1.725 39.730 38.000 0.009 0.000 1.289 145 I HN 0.807 nan 8.210 nan 0.000 0.441 146 A N 4.786 127.595 122.820 -0.019 0.000 2.305 146 A HA 0.785 5.106 4.320 0.001 0.000 0.322 146 A C -0.236 177.406 177.584 0.097 0.000 1.187 146 A CA -0.314 51.702 52.037 -0.035 0.000 0.825 146 A CB 0.862 19.856 19.000 -0.009 0.000 1.164 146 A HN 0.644 nan 8.150 nan 0.000 0.498 147 T N 0.826 115.377 114.554 -0.004 0.000 2.888 147 T HA 0.784 5.134 4.350 0.001 0.000 0.284 147 T C 0.154 174.719 174.700 -0.225 0.000 1.017 147 T CA 0.029 62.120 62.100 -0.015 0.000 1.022 147 T CB 1.866 70.715 68.868 -0.031 0.000 1.013 147 T HN 1.327 nan 8.240 nan 0.000 0.465 148 G N 0.358 109.026 108.800 -0.220 0.000 2.673 148 G HA2 0.451 4.412 3.960 0.001 0.000 0.292 148 G HA3 0.451 4.412 3.960 0.001 0.000 0.292 148 G C -1.144 173.714 174.900 -0.070 0.000 1.450 148 G CA -0.649 44.229 45.100 -0.371 0.000 0.837 148 G HN 0.497 nan 8.290 nan 0.000 0.505 149 D N 0.475 120.840 120.400 -0.059 0.000 2.856 149 D HA 0.402 5.042 4.640 0.001 0.000 0.242 149 D C 0.192 176.518 176.300 0.043 0.000 1.226 149 D CA 0.530 54.527 54.000 -0.005 0.000 0.855 149 D CB 0.201 40.981 40.800 -0.033 0.000 1.065 149 D HN 0.199 nan 8.370 nan 0.000 0.462 150 S N -0.284 115.471 115.700 0.093 0.000 2.564 150 S HA 0.385 4.855 4.470 0.001 0.000 0.274 150 S C -0.952 173.749 174.600 0.168 0.000 1.124 150 S CA -0.784 57.497 58.200 0.134 0.000 0.869 150 S CB 1.668 64.960 63.200 0.154 0.000 1.105 150 S HN 0.182 nan 8.310 nan 0.000 0.472 151 F N 3.063 123.016 119.950 0.006 0.000 2.404 151 F HA 0.537 5.064 4.527 0.001 0.000 0.358 151 F C -0.340 175.457 175.800 -0.005 0.000 1.120 151 F CA -0.505 57.476 58.000 -0.031 0.000 1.144 151 F CB 0.511 39.454 39.000 -0.094 0.000 1.133 151 F HN 0.272 nan 8.300 nan 0.000 0.495 152 V N 6.551 126.180 119.914 -0.474 0.000 2.427 152 V HA 0.476 4.596 4.120 0.001 0.000 0.268 152 V C 0.364 176.172 176.094 -0.477 0.000 1.046 152 V CA 0.035 62.125 62.300 -0.349 0.000 0.970 152 V CB 0.525 32.179 31.823 -0.282 0.000 1.001 152 V HN 0.913 nan 8.190 nan 0.000 0.476 153 A N 4.213 126.919 122.820 -0.190 0.000 3.453 153 A HA 0.778 5.098 4.320 0.001 0.000 0.262 153 A C 0.182 177.764 177.584 -0.003 0.000 1.026 153 A CA 0.203 52.188 52.037 -0.086 0.000 0.938 153 A CB 0.425 19.488 19.000 0.106 0.000 1.246 153 A HN 1.293 nan 8.150 nan 0.000 0.546 154 G N -0.002 108.782 108.800 -0.027 0.000 2.443 154 G HA2 0.316 4.276 3.960 0.001 0.000 0.303 154 G HA3 0.316 4.276 3.960 0.001 0.000 0.303 154 G C -0.111 174.777 174.900 -0.021 0.000 1.613 154 G CA -0.599 44.509 45.100 0.014 0.000 0.879 154 G HN 0.036 nan 8.290 nan 0.000 0.632 155 N N 0.503 119.193 118.700 -0.016 0.000 2.289 155 N HA -0.099 4.642 4.740 0.001 0.000 0.184 155 N C 1.313 176.803 175.510 -0.034 0.000 1.016 155 N CA 1.257 54.288 53.050 -0.033 0.000 0.872 155 N CB 0.196 38.664 38.487 -0.030 0.000 0.973 155 N HN 0.592 nan 8.380 nan 0.000 0.433 156 D N 0.916 121.302 120.400 -0.023 0.000 2.092 156 D HA -0.135 4.505 4.640 0.001 0.000 0.193 156 D C 1.918 178.201 176.300 -0.029 0.000 0.994 156 D CA 1.159 55.146 54.000 -0.022 0.000 0.828 156 D CB -0.044 40.752 40.800 -0.008 0.000 0.963 156 D HN 0.268 nan 8.370 nan 0.000 0.450 157 K N 0.116 120.498 120.400 -0.029 0.000 2.155 157 K HA -0.018 4.303 4.320 0.001 0.000 0.203 157 K C 2.102 178.658 176.600 -0.073 0.000 1.052 157 K CA 0.562 56.825 56.287 -0.041 0.000 0.948 157 K CB -0.050 32.425 32.500 -0.042 0.000 0.728 157 K HN 0.110 nan 8.250 nan 0.000 0.448 158 I N 1.358 121.881 120.570 -0.078 0.000 2.179 158 I HA -0.265 3.906 4.170 0.001 0.000 0.242 158 I C 2.160 178.239 176.117 -0.064 0.000 1.088 158 I CA 1.194 62.444 61.300 -0.084 0.000 1.357 158 I CB -0.241 37.715 38.000 -0.074 0.000 1.051 158 I HN 0.242 nan 8.210 nan 0.000 0.409 159 E N 0.902 121.067 120.200 -0.058 0.000 2.110 159 E HA -0.191 4.159 4.350 0.001 0.000 0.193 159 E C 2.300 178.851 176.600 -0.081 0.000 0.988 159 E CA 1.404 57.766 56.400 -0.062 0.000 0.804 159 E CB -0.247 29.418 29.700 -0.059 0.000 0.745 159 E HN 0.510 nan 8.360 nan 0.000 0.458 160 A N 1.203 123.980 122.820 -0.071 0.000 1.898 160 A HA -0.131 4.190 4.320 0.001 0.000 0.216 160 A C 2.318 179.870 177.584 -0.053 0.000 1.181 160 A CA 1.009 52.994 52.037 -0.086 0.000 0.620 160 A CB -0.590 18.398 19.000 -0.020 0.000 0.819 160 A HN 0.157 nan 8.150 nan 0.000 0.442 161 I N -0.626 119.949 120.570 0.008 0.000 2.252 161 I HA -0.250 3.920 4.170 0.001 0.000 0.245 161 I C 2.384 178.587 176.117 0.143 0.000 1.102 161 I CA 1.482 62.851 61.300 0.116 0.000 1.385 161 I CB -0.252 37.713 38.000 -0.059 0.000 1.064 161 I HN 0.276 nan 8.210 nan 0.000 0.414 162 K N 0.607 121.027 120.400 0.032 0.000 2.211 162 K HA -0.135 4.185 4.320 0.001 0.000 0.203 162 K C 2.245 178.820 176.600 -0.041 0.000 1.050 162 K CA 1.622 57.927 56.287 0.030 0.000 0.945 162 K CB -0.162 32.333 32.500 -0.010 0.000 0.732 162 K HN 0.393 nan 8.250 nan 0.000 0.451 163 S N 0.383 115.986 115.700 -0.162 0.000 2.419 163 S HA -0.159 4.311 4.470 0.001 0.000 0.233 163 S C 1.674 176.044 174.600 -0.383 0.000 1.016 163 S CA 0.887 58.907 58.200 -0.299 0.000 0.974 163 S CB -0.306 62.633 63.200 -0.435 0.000 0.786 163 S HN 0.329 nan 8.310 nan 0.000 0.492 164 H N -0.332 118.640 119.070 -0.163 0.000 2.451 164 H HA 0.341 4.897 4.556 0.000 0.000 0.294 164 H C -0.380 174.599 175.328 -0.582 0.000 1.028 164 H CA 0.397 56.218 56.048 -0.378 0.000 1.349 164 H CB 0.043 29.594 29.762 -0.352 0.000 1.444 164 H HN 0.504 nan 8.280 nan 0.000 0.538 165 F N 2.143 122.200 119.950 0.178 0.000 2.686 165 F HA 0.268 4.795 4.527 0.001 0.000 0.365 165 F C -1.695 174.157 175.800 0.087 0.000 1.196 165 F CA -2.030 56.066 58.000 0.161 0.000 1.198 165 F CB 1.625 40.745 39.000 0.201 0.000 1.454 165 F HN -0.074 nan 8.300 nan 0.000 0.539 166 P HA -0.201 nan 4.420 nan 0.000 0.218 166 P C 0.601 177.954 177.300 0.088 0.000 1.146 166 P CA 1.552 64.700 63.100 0.080 0.000 0.813 166 P CB 0.381 32.100 31.700 0.032 0.000 0.778 167 E N -0.386 119.890 120.200 0.127 0.000 2.465 167 E HA 0.086 4.436 4.350 0.001 0.000 0.191 167 E C 0.396 177.048 176.600 0.087 0.000 1.053 167 E CA -0.428 56.024 56.400 0.087 0.000 0.869 167 E CB 0.189 29.934 29.700 0.075 0.000 0.977 167 E HN 0.016 nan 8.360 nan 0.000 0.483 168 V N 1.546 121.533 119.914 0.121 0.000 2.599 168 V HA -0.084 4.037 4.120 0.001 0.000 0.300 168 V C 0.935 177.041 176.094 0.020 0.000 1.034 168 V CA 0.570 62.919 62.300 0.082 0.000 1.115 168 V CB 0.529 32.412 31.823 0.100 0.000 0.934 168 V HN 0.279 nan 8.190 nan 0.000 0.485 169 L N 5.899 127.120 121.223 -0.002 0.000 2.316 169 L HA 0.524 4.864 4.340 0.001 0.000 0.207 169 L C 0.832 177.670 176.870 -0.053 0.000 1.070 169 L CA 0.858 55.670 54.840 -0.047 0.000 0.820 169 L CB -0.038 41.988 42.059 -0.055 0.000 0.992 169 L HN 0.775 nan 8.230 nan 0.000 0.466 170 A N -0.072 122.735 122.820 -0.023 0.000 2.594 170 A HA 0.674 4.994 4.320 0.001 0.000 0.291 170 A C -1.254 176.329 177.584 -0.002 0.000 1.105 170 A CA -0.423 51.603 52.037 -0.018 0.000 0.694 170 A CB 1.896 20.894 19.000 -0.003 0.000 1.291 170 A HN -0.104 nan 8.150 nan 0.000 0.410 171 V N -1.114 118.797 119.914 -0.005 0.000 2.789 171 V HA 0.988 5.108 4.120 0.001 0.000 0.311 171 V C -0.794 175.319 176.094 0.032 0.000 1.073 171 V CA -0.553 61.762 62.300 0.024 0.000 0.921 171 V CB 1.080 32.892 31.823 -0.019 0.000 1.009 171 V HN 1.250 nan 8.190 nan 0.000 0.426 172 E N 3.832 124.075 120.200 0.071 0.000 2.368 172 E HA 0.617 4.967 4.350 0.001 0.000 0.257 172 E C -0.451 176.197 176.600 0.079 0.000 1.022 172 E CA -0.888 55.552 56.400 0.067 0.000 0.886 172 E CB 1.617 31.355 29.700 0.064 0.000 1.740 172 E HN 0.468 nan 8.360 nan 0.000 0.456 173 M N -0.268 119.373 119.600 0.068 0.000 2.347 173 M HA 0.324 4.805 4.480 0.001 0.000 0.302 173 M C -0.185 176.144 176.300 0.048 0.000 1.051 173 M CA 0.320 55.655 55.300 0.059 0.000 0.988 173 M CB 0.549 33.186 32.600 0.062 0.000 1.475 173 M HN 0.498 nan 8.290 nan 0.000 0.530 174 E N -0.707 119.517 120.200 0.040 0.000 2.576 174 E HA 0.201 4.552 4.350 0.001 0.000 0.214 174 E C 1.765 178.363 176.600 -0.003 0.000 0.859 174 E CA 0.415 56.831 56.400 0.027 0.000 1.399 174 E CB -0.043 29.673 29.700 0.025 0.000 1.374 174 E HN 0.323 nan 8.360 nan 0.000 0.718 175 G N 1.616 110.408 108.800 -0.013 0.000 2.586 175 G HA2 -0.355 3.605 3.960 0.001 0.000 0.218 175 G HA3 -0.355 3.605 3.960 0.001 0.000 0.218 175 G C 1.628 176.456 174.900 -0.121 0.000 1.216 175 G CA 1.545 46.617 45.100 -0.046 0.000 0.786 175 G HN 0.369 nan 8.290 nan 0.000 0.583 176 A N 0.648 123.347 122.820 -0.201 0.000 2.015 176 A HA 0.381 4.701 4.320 0.001 0.000 0.219 176 A C 2.753 180.035 177.584 -0.504 0.000 1.163 176 A CA 2.046 53.812 52.037 -0.452 0.000 0.646 176 A CB -0.557 17.947 19.000 -0.827 0.000 0.806 176 A HN 0.863 nan 8.150 nan 0.000 0.448 177 A N 0.199 122.929 122.820 -0.149 0.000 1.873 177 A HA -0.052 4.268 4.320 0.001 0.000 0.215 177 A C 2.076 179.586 177.584 -0.123 0.000 1.186 177 A CA 1.468 53.501 52.037 -0.007 0.000 0.616 177 A CB -0.548 18.500 19.000 0.081 0.000 0.823 177 A HN 0.473 nan 8.150 nan 0.000 0.442 178 I N -0.244 120.261 120.570 -0.108 0.000 2.252 178 I HA -0.253 3.918 4.170 0.001 0.000 0.245 178 I C 2.925 178.954 176.117 -0.147 0.000 1.102 178 I CA 0.999 62.247 61.300 -0.086 0.000 1.385 178 I CB -0.271 37.704 38.000 -0.041 0.000 1.064 178 I HN 0.356 nan 8.210 nan 0.000 0.414 179 A N -0.030 122.643 122.820 -0.244 0.000 1.930 179 A HA -0.262 4.059 4.320 0.001 0.000 0.217 179 A C 2.328 179.565 177.584 -0.578 0.000 1.175 179 A CA 1.620 53.480 52.037 -0.295 0.000 0.627 179 A CB -0.635 18.218 19.000 -0.246 0.000 0.815 179 A HN 0.498 nan 8.150 nan 0.000 0.443 180 Q N -0.441 118.760 119.800 -0.999 0.000 2.050 180 Q HA -0.143 4.197 4.340 0.001 0.000 0.202 180 Q C 2.229 178.063 176.000 -0.276 0.000 0.980 180 Q CA 1.616 56.799 55.803 -1.034 0.000 0.840 180 Q CB -0.340 27.971 28.738 -0.712 0.000 0.898 180 Q HN 0.586 nan 8.270 nan 0.000 0.424 181 A N 0.832 123.546 122.820 -0.177 0.000 1.902 181 A HA -0.142 4.178 4.320 0.001 0.000 0.217 181 A C 2.282 179.858 177.584 -0.014 0.000 1.181 181 A CA 1.802 53.808 52.037 -0.052 0.000 0.623 181 A CB -0.972 18.010 19.000 -0.029 0.000 0.818 181 A HN 0.567 nan 8.150 nan 0.000 0.443 182 A N -0.990 121.817 122.820 -0.022 0.000 1.902 182 A HA -0.182 4.138 4.320 0.001 0.000 0.217 182 A C 2.025 179.648 177.584 0.064 0.000 1.181 182 A CA 2.130 54.185 52.037 0.029 0.000 0.623 182 A CB -0.925 18.099 19.000 0.039 0.000 0.818 182 A HN 0.769 nan 8.150 nan 0.000 0.443 183 H N -0.016 119.050 119.070 -0.007 0.000 2.352 183 H HA -0.096 4.460 4.556 0.000 0.000 0.299 183 H C 2.048 177.414 175.328 0.063 0.000 1.097 183 H CA 2.350 58.442 56.048 0.072 0.000 1.311 183 H CB -0.374 29.505 29.762 0.195 0.000 1.377 183 H HN 0.388 nan 8.280 nan 0.000 0.504 184 T N 0.413 115.004 114.554 0.062 0.000 2.881 184 T HA -0.072 4.278 4.350 0.001 0.000 0.270 184 T C 1.683 176.364 174.700 -0.032 0.000 1.068 184 T CA 1.382 63.487 62.100 0.009 0.000 1.131 184 T CB -0.080 68.817 68.868 0.048 0.000 0.871 184 T HN 0.294 nan 8.240 nan 0.000 0.479 185 L N 0.756 121.969 121.223 -0.017 0.000 2.607 185 L HA 0.317 4.657 4.340 0.001 0.000 0.228 185 L C 0.911 177.767 176.870 -0.023 0.000 1.123 185 L CA -0.098 54.736 54.840 -0.010 0.000 0.890 185 L CB -0.524 41.544 42.059 0.016 0.000 1.103 185 L HN 0.363 nan 8.230 nan 0.000 0.468 186 N N 1.209 119.873 118.700 -0.060 0.000 2.735 186 N HA -0.187 4.553 4.740 0.001 0.000 0.248 186 N C -0.611 174.892 175.510 -0.011 0.000 1.083 186 N CA -0.059 52.954 53.050 -0.061 0.000 0.703 186 N CB -0.554 37.898 38.487 -0.057 0.000 1.005 186 N HN 0.291 nan 8.380 nan 0.000 0.550 187 L N 0.999 122.232 121.223 0.017 0.000 2.329 187 L HA 0.605 4.945 4.340 0.001 0.000 0.279 187 L C -1.843 175.063 176.870 0.061 0.000 1.014 187 L CA -1.785 53.081 54.840 0.044 0.000 0.814 187 L CB 1.513 43.610 42.059 0.063 0.000 1.257 187 L HN -0.010 nan 8.230 nan 0.000 0.424 188 P HA 0.081 nan 4.420 nan 0.000 0.268 188 P C -0.870 176.538 177.300 0.180 0.000 1.205 188 P CA -0.002 63.120 63.100 0.036 0.000 0.771 188 P CB 2.137 33.742 31.700 -0.158 0.000 0.858 189 V N 3.970 123.999 119.914 0.192 0.000 3.078 189 V HA 0.694 4.814 4.120 0.001 0.000 0.311 189 V C -1.354 174.889 176.094 0.248 0.000 1.138 189 V CA -0.964 61.463 62.300 0.212 0.000 1.007 189 V CB 2.318 34.207 31.823 0.110 0.000 1.045 189 V HN 0.472 nan 8.190 nan 0.000 0.432 190 L N 4.578 125.898 121.223 0.161 0.000 2.482 190 L HA 0.806 5.146 4.340 0.001 0.000 0.263 190 L C -1.525 175.342 176.870 -0.005 0.000 0.957 190 L CA -0.157 54.725 54.840 0.070 0.000 0.836 190 L CB 2.275 44.318 42.059 -0.028 0.000 1.324 190 L HN 0.467 nan 8.230 nan 0.000 0.406 191 V N 5.813 125.715 119.914 -0.021 0.000 2.531 191 V HA 0.596 4.716 4.120 0.001 0.000 0.301 191 V C -0.383 175.688 176.094 -0.040 0.000 1.034 191 V CA -0.353 61.932 62.300 -0.024 0.000 0.865 191 V CB 1.775 33.594 31.823 -0.007 0.000 0.995 191 V HN 0.614 nan 8.190 nan 0.000 0.424 192 I N 5.649 126.194 120.570 -0.042 0.000 2.498 192 I HA 0.674 4.844 4.170 0.001 0.000 0.290 192 I C -0.472 175.642 176.117 -0.005 0.000 1.032 192 I CA -0.696 60.580 61.300 -0.040 0.000 1.073 192 I CB 1.940 39.893 38.000 -0.079 0.000 1.251 192 I HN 0.401 nan 8.210 nan 0.000 0.426 193 R N 4.196 124.707 120.500 0.018 0.000 2.673 193 R HA 0.772 5.113 4.340 0.001 0.000 0.281 193 R C -1.174 175.156 176.300 0.049 0.000 0.991 193 R CA -0.974 55.149 56.100 0.038 0.000 0.896 193 R CB 2.270 32.599 30.300 0.049 0.000 1.201 193 R HN 0.700 nan 8.270 nan 0.000 0.457 194 A N 3.624 126.473 122.820 0.049 0.000 2.324 194 A HA 0.641 4.961 4.320 0.001 0.000 0.330 194 A C 0.026 177.647 177.584 0.062 0.000 1.165 194 A CA -0.719 51.346 52.037 0.047 0.000 0.813 194 A CB 0.769 19.780 19.000 0.018 0.000 1.197 194 A HN 0.522 nan 8.150 nan 0.000 0.484 195 M N 2.816 122.447 119.600 0.051 0.000 2.227 195 M HA 0.126 4.606 4.480 0.001 0.000 0.349 195 M C 1.079 177.413 176.300 0.057 0.000 1.443 195 M CA 0.233 55.566 55.300 0.056 0.000 1.110 195 M CB 0.183 32.799 32.600 0.027 0.000 1.773 195 M HN 0.859 nan 8.290 nan 0.000 0.463 196 S N 1.243 117.037 115.700 0.157 0.000 2.511 196 S HA 0.187 4.657 4.470 0.001 0.000 0.214 196 S C 0.030 174.853 174.600 0.372 0.000 0.997 196 S CA 0.036 58.380 58.200 0.241 0.000 0.908 196 S CB -0.069 63.335 63.200 0.339 0.000 0.803 196 S HN 0.776 nan 8.310 nan 0.000 0.504 197 D N -0.686 119.905 120.400 0.319 0.000 2.713 197 D HA 0.297 4.937 4.640 0.001 0.000 0.306 197 D C -0.867 175.529 176.300 0.160 0.000 1.299 197 D CA -0.893 53.337 54.000 0.384 0.000 0.823 197 D CB -0.105 40.956 40.800 0.435 0.000 1.353 197 D HN -0.163 nan 8.370 nan 0.000 0.447 198 N N -0.325 118.405 118.700 0.051 0.000 2.235 198 N HA 0.316 5.057 4.740 0.001 0.000 0.209 198 N C 0.317 175.778 175.510 -0.081 0.000 1.122 198 N CA 0.671 53.697 53.050 -0.041 0.000 0.845 198 N CB 0.827 39.253 38.487 -0.102 0.000 1.004 198 N HN 0.709 nan 8.380 nan 0.000 0.499 199 A N 1.025 123.782 122.820 -0.104 0.000 2.798 199 A HA -0.282 4.038 4.320 0.001 0.000 0.282 199 A C 0.581 178.077 177.584 -0.146 0.000 1.464 199 A CA 1.377 53.296 52.037 -0.197 0.000 0.844 199 A CB -2.269 16.617 19.000 -0.191 0.000 1.006 199 A HN 0.646 nan 8.150 nan 0.000 0.577 200 N N -2.130 116.510 118.700 -0.100 0.000 2.938 200 N HA 0.473 5.213 4.740 0.001 0.000 0.335 200 N C 0.647 176.156 175.510 -0.001 0.000 1.358 200 N CA 0.054 53.073 53.050 -0.051 0.000 0.812 200 N CB -0.193 38.260 38.487 -0.057 0.000 1.233 200 N HN 0.324 nan 8.380 nan 0.000 0.593 201 H N -1.239 117.806 119.070 -0.043 0.000 2.426 201 H HA -0.062 4.494 4.556 0.000 0.000 0.298 201 H C 0.849 176.185 175.328 0.013 0.000 1.107 201 H CA 2.007 58.051 56.048 -0.007 0.000 1.298 201 H CB 0.234 29.988 29.762 -0.013 0.000 1.377 201 H HN 0.689 nan 8.280 nan 0.000 0.519 202 E N -0.405 119.754 120.200 -0.069 0.000 2.479 202 E HA 0.200 4.550 4.350 0.001 0.000 0.193 202 E C 1.929 178.523 176.600 -0.010 0.000 1.049 202 E CA 0.535 56.876 56.400 -0.098 0.000 0.870 202 E CB -0.273 29.319 29.700 -0.180 0.000 0.944 202 E HN 0.537 nan 8.360 nan 0.000 0.492 203 A N 1.667 124.514 122.820 0.046 0.000 1.917 203 A HA -0.302 4.019 4.320 0.001 0.000 0.219 203 A C 1.933 179.831 177.584 0.523 0.000 1.182 203 A CA 1.993 54.177 52.037 0.245 0.000 0.633 203 A CB -0.896 18.162 19.000 0.097 0.000 0.819 203 A HN 0.549 nan 8.150 nan 0.000 0.448 204 N N 0.309 119.251 118.700 0.403 0.000 2.166 204 N HA -0.152 4.588 4.740 0.001 0.000 0.186 204 N C 1.511 177.169 175.510 0.246 0.000 1.019 204 N CA 1.828 55.008 53.050 0.218 0.000 0.856 204 N CB -0.519 37.976 38.487 0.013 0.000 0.993 204 N HN 0.398 nan 8.380 nan 0.000 0.426 205 I N 0.476 121.182 120.570 0.228 0.000 2.202 205 I HA -0.119 4.051 4.170 0.001 0.000 0.242 205 I C 2.115 178.435 176.117 0.338 0.000 1.091 205 I CA 0.683 62.118 61.300 0.226 0.000 1.368 205 I CB -1.320 36.807 38.000 0.213 0.000 1.058 205 I HN -0.096 nan 8.210 nan 0.000 0.410 206 F N 0.776 120.842 119.950 0.193 0.000 2.161 206 F HA -0.247 4.280 4.527 0.001 0.000 0.300 206 F C 2.540 178.534 175.800 0.324 0.000 1.089 206 F CA 1.094 59.274 58.000 0.300 0.000 1.282 206 F CB -1.190 38.043 39.000 0.389 0.000 1.010 206 F HN -0.006 nan 8.300 nan 0.000 0.485 207 F N 1.315 121.506 119.950 0.401 0.000 2.102 207 F HA -0.231 4.297 4.527 0.001 0.000 0.298 207 F C 2.232 178.105 175.800 0.122 0.000 1.105 207 F CA 1.883 60.053 58.000 0.284 0.000 1.239 207 F CB -0.605 38.564 39.000 0.281 0.000 0.991 207 F HN -0.121 nan 8.300 nan 0.000 0.474 208 D N 0.147 120.577 120.400 0.049 0.000 2.123 208 D HA -0.214 4.426 4.640 0.001 0.000 0.196 208 D C 2.105 178.255 176.300 -0.249 0.000 0.992 208 D CA 1.669 55.599 54.000 -0.118 0.000 0.833 208 D CB -0.429 40.365 40.800 -0.010 0.000 0.954 208 D HN 0.406 nan 8.370 nan 0.000 0.455 209 E N -0.241 119.783 120.200 -0.293 0.000 2.072 209 E HA -0.071 4.279 4.350 0.001 0.000 0.190 209 E C 1.362 177.551 176.600 -0.684 0.000 0.982 209 E CA 0.879 56.939 56.400 -0.567 0.000 0.803 209 E CB -0.251 28.922 29.700 -0.879 0.000 0.755 209 E HN 0.303 nan 8.360 nan 0.000 0.453 210 F N -0.760 119.066 119.950 -0.206 0.000 2.695 210 F HA 0.205 4.732 4.527 0.001 0.000 0.303 210 F C 1.602 177.268 175.800 -0.222 0.000 1.091 210 F CA -0.423 57.464 58.000 -0.189 0.000 1.300 210 F CB 0.159 39.075 39.000 -0.141 0.000 1.071 210 F HN 0.041 nan 8.300 nan 0.000 0.578 211 I N 1.150 121.556 120.570 -0.273 0.000 2.194 211 I HA -0.296 3.875 4.170 0.001 0.000 0.246 211 I C 2.068 178.093 176.117 -0.153 0.000 1.093 211 I CA 1.757 62.838 61.300 -0.364 0.000 1.355 211 I CB -0.359 37.191 38.000 -0.750 0.000 1.046 211 I HN 0.128 nan 8.210 nan 0.000 0.413 212 I N 0.089 120.581 120.570 -0.129 0.000 2.179 212 I HA -0.276 3.895 4.170 0.001 0.000 0.242 212 I C 2.452 178.550 176.117 -0.032 0.000 1.088 212 I CA 1.728 62.987 61.300 -0.068 0.000 1.357 212 I CB -0.497 37.464 38.000 -0.066 0.000 1.051 212 I HN 0.268 nan 8.210 nan 0.000 0.409 213 E N 1.320 121.518 120.200 -0.003 0.000 2.072 213 E HA -0.168 4.183 4.350 0.001 0.000 0.191 213 E C 2.072 178.669 176.600 -0.005 0.000 0.985 213 E CA 1.615 58.023 56.400 0.014 0.000 0.801 213 E CB -0.171 29.580 29.700 0.085 0.000 0.750 213 E HN 0.407 nan 8.360 nan 0.000 0.452 214 A N 0.132 122.963 122.820 0.018 0.000 1.902 214 A HA -0.027 4.294 4.320 0.001 0.000 0.217 214 A C 2.469 180.050 177.584 -0.005 0.000 1.181 214 A CA 1.745 53.790 52.037 0.013 0.000 0.623 214 A CB -1.300 17.733 19.000 0.055 0.000 0.818 214 A HN 0.403 nan 8.150 nan 0.000 0.443 215 G N -0.631 108.164 108.800 -0.007 0.000 2.418 215 G HA2 -0.261 3.700 3.960 0.001 0.000 0.217 215 G HA3 -0.261 3.700 3.960 0.001 0.000 0.217 215 G C 1.749 176.624 174.900 -0.042 0.000 1.158 215 G CA 1.093 46.190 45.100 -0.005 0.000 0.771 215 G HN 0.568 nan 8.290 nan 0.000 0.545 216 R N 0.168 120.620 120.500 -0.079 0.000 2.066 216 R HA 0.021 4.361 4.340 0.001 0.000 0.232 216 R C 2.780 178.894 176.300 -0.310 0.000 1.131 216 R CA 1.138 57.114 56.100 -0.207 0.000 0.955 216 R CB -0.224 29.973 30.300 -0.172 0.000 0.851 216 R HN 0.266 nan 8.270 nan 0.000 0.432 217 R N -0.420 119.970 120.500 -0.184 0.000 2.081 217 R HA -0.101 4.239 4.340 0.001 0.000 0.235 217 R C 2.561 178.783 176.300 -0.132 0.000 1.131 217 R CA 1.710 57.715 56.100 -0.159 0.000 0.960 217 R CB -0.402 29.847 30.300 -0.085 0.000 0.856 217 R HN 0.170 nan 8.270 nan 0.000 0.436 218 S N 0.251 115.900 115.700 -0.085 0.000 2.368 218 S HA -0.127 4.344 4.470 0.001 0.000 0.225 218 S C 2.025 176.585 174.600 -0.067 0.000 1.030 218 S CA 1.228 59.397 58.200 -0.053 0.000 0.999 218 S CB -0.131 63.059 63.200 -0.016 0.000 0.844 218 S HN 0.452 nan 8.310 nan 0.000 0.459 219 A N 0.672 123.443 122.820 -0.083 0.000 1.969 219 A HA -0.087 4.234 4.320 0.001 0.000 0.218 219 A C 2.112 179.661 177.584 -0.059 0.000 1.169 219 A CA 1.438 53.462 52.037 -0.021 0.000 0.635 219 A CB -0.629 18.422 19.000 0.084 0.000 0.810 219 A HN 0.698 nan 8.150 nan 0.000 0.445 220 Q N -0.572 119.057 119.800 -0.284 0.000 2.079 220 Q HA -0.099 4.242 4.340 0.001 0.000 0.200 220 Q C 2.106 178.051 176.000 -0.093 0.000 0.974 220 Q CA 1.548 57.200 55.803 -0.250 0.000 0.840 220 Q CB -0.292 28.230 28.738 -0.360 0.000 0.898 220 Q HN 0.494 nan 8.270 nan 0.000 0.430 221 V N 1.001 120.859 119.914 -0.092 0.000 2.427 221 V HA -0.232 3.889 4.120 0.001 0.000 0.248 221 V C 2.120 178.199 176.094 -0.025 0.000 1.051 221 V CA 1.297 63.553 62.300 -0.072 0.000 1.048 221 V CB -0.440 31.329 31.823 -0.089 0.000 0.666 221 V HN 0.318 nan 8.190 nan 0.000 0.456 222 L N -0.192 121.025 121.223 -0.010 0.000 2.046 222 L HA -0.105 4.235 4.340 0.001 0.000 0.208 222 L C 2.162 179.076 176.870 0.073 0.000 1.077 222 L CA 1.852 56.721 54.840 0.047 0.000 0.747 222 L CB -0.777 41.296 42.059 0.023 0.000 0.896 222 L HN 0.292 nan 8.230 nan 0.000 0.432 223 L N 0.021 121.270 121.223 0.042 0.000 2.046 223 L HA -0.077 4.263 4.340 0.001 0.000 0.208 223 L C 2.506 179.368 176.870 -0.013 0.000 1.077 223 L CA 2.127 56.974 54.840 0.012 0.000 0.747 223 L CB -1.214 40.863 42.059 0.030 0.000 0.896 223 L HN 0.284 nan 8.230 nan 0.000 0.432 224 A N -0.923 121.896 122.820 -0.002 0.000 1.902 224 A HA -0.260 4.061 4.320 0.001 0.000 0.217 224 A C 2.260 179.845 177.584 0.000 0.000 1.181 224 A CA 1.812 53.841 52.037 -0.013 0.000 0.623 224 A CB -1.180 17.805 19.000 -0.024 0.000 0.818 224 A HN 0.563 nan 8.150 nan 0.000 0.443 225 F N 0.780 120.653 119.950 -0.128 0.000 2.075 225 F HA -0.147 4.380 4.527 0.001 0.000 0.297 225 F C 1.858 177.561 175.800 -0.162 0.000 1.113 225 F CA 1.727 59.636 58.000 -0.152 0.000 1.218 225 F CB -0.537 38.351 39.000 -0.187 0.000 0.984 225 F HN 0.136 nan 8.300 nan 0.000 0.472 226 L N 0.150 121.130 121.223 -0.404 0.000 2.127 226 L HA -0.238 4.103 4.340 0.001 0.000 0.211 226 L C 2.402 179.092 176.870 -0.300 0.000 1.089 226 L CA 1.568 56.078 54.840 -0.549 0.000 0.757 226 L CB -0.684 41.197 42.059 -0.297 0.000 0.899 226 L HN 0.143 nan 8.230 nan 0.000 0.434 227 K N -0.219 120.089 120.400 -0.152 0.000 2.217 227 K HA -0.040 4.280 4.320 0.001 0.000 0.202 227 K C 2.008 178.569 176.600 -0.065 0.000 1.051 227 K CA 1.134 57.386 56.287 -0.059 0.000 0.952 227 K CB -0.057 32.418 32.500 -0.041 0.000 0.736 227 K HN 0.271 nan 8.250 nan 0.000 0.453 228 A N 0.612 123.355 122.820 -0.128 0.000 2.147 228 A HA 0.031 4.351 4.320 0.001 0.000 0.211 228 A C 1.839 179.344 177.584 -0.132 0.000 1.160 228 A CA 0.127 52.106 52.037 -0.096 0.000 0.781 228 A CB -0.098 18.865 19.000 -0.061 0.000 0.842 228 A HN 0.144 nan 8.150 nan 0.000 0.475 229 L N 0.500 121.540 121.223 -0.306 0.000 1.976 229 L HA 0.096 4.437 4.340 0.001 0.000 0.209 229 L C 1.163 178.030 176.870 -0.005 0.000 1.071 229 L CA 2.665 57.318 54.840 -0.311 0.000 0.746 229 L CB -1.176 40.426 42.059 -0.761 0.000 0.890 229 L HN 0.809 nan 8.230 nan 0.000 0.432 230 D N 0.000 120.518 120.400 0.196 0.000 6.856 230 D HA 0.000 4.640 4.640 0.001 0.000 0.175 230 D CA 0.000 54.068 54.000 0.113 0.000 0.868 230 D CB 0.000 40.812 40.800 0.021 0.000 0.688 230 D HN 0.000 nan 8.370 nan 0.000 0.683