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 1vi7_1_A DATA FIRST_RESID 3 DATA SEQUENCE LMESWLIPAA PVTVVEEIKK SRFITMLAHT DGVEAAKAFV ESVRAEHPDA DATA SEQUENCE RHHCVAWVAG APDDSQQLGF SDDGEPAGTA GKPMLAQLMG SGVGEITAVV DATA SEQUENCE VRYYGGILLG TGGLVKAYGG GVNQALRQLT TQRKTPLTEY TLQCEYHQLT DATA SEQUENCE GIEALLGQCD GKIINSDYQA FVLLRVALPA AKVAEFSAKL ADFSRGSLQL DATA SEQUENCE LAIEEE 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.907 176.870 0.062 0.000 1.165 3 L CA 0.000 54.854 54.840 0.024 0.000 0.813 3 L CB 0.000 42.077 42.059 0.029 0.000 0.961 4 M N -0.700 118.981 119.600 0.135 0.000 2.667 4 M HA 0.500 4.980 4.480 0.000 0.000 0.286 4 M C 0.364 176.796 176.300 0.221 0.000 1.270 4 M CA -0.671 54.721 55.300 0.154 0.000 0.826 4 M CB 2.272 34.954 32.600 0.137 0.000 1.743 4 M HN 0.604 nan 8.290 nan 0.000 0.460 5 E N 1.814 122.099 120.200 0.142 0.000 2.019 5 E HA -0.120 4.230 4.350 0.000 0.000 0.208 5 E C 0.494 177.141 176.600 0.079 0.000 1.030 5 E CA 2.125 58.580 56.400 0.092 0.000 0.856 5 E CB -0.732 29.000 29.700 0.054 0.000 0.781 5 E HN 0.831 nan 8.360 nan 0.000 0.471 6 S N -1.171 114.583 115.700 0.089 0.000 2.685 6 S HA 0.636 5.106 4.470 0.000 0.000 0.282 6 S C -1.325 173.395 174.600 0.201 0.000 1.159 6 S CA -0.509 57.666 58.200 -0.042 0.000 0.833 6 S CB 1.635 64.745 63.200 -0.150 0.000 1.151 6 S HN 0.557 nan 8.310 nan 0.000 0.485 7 W N -0.555 120.755 121.300 0.016 0.000 2.988 7 W HA 0.787 5.447 4.660 0.000 0.000 0.355 7 W C -2.420 174.113 176.519 0.024 0.000 1.233 7 W CA -1.346 56.012 57.345 0.021 0.000 1.176 7 W CB 0.287 29.762 29.460 0.025 0.000 1.477 7 W HN 0.651 nan 8.180 nan 0.000 0.582 8 L N 2.551 123.968 121.223 0.323 0.000 2.334 8 L HA 0.741 5.081 4.340 0.000 0.000 0.275 8 L C -0.012 177.032 176.870 0.291 0.000 1.036 8 L CA -1.243 53.712 54.840 0.191 0.000 0.807 8 L CB 1.103 43.240 42.059 0.131 0.000 1.231 8 L HN 0.553 nan 8.230 nan 0.000 0.438 9 I N -0.403 120.286 120.570 0.198 0.000 3.264 9 I HA 0.687 4.857 4.170 0.000 0.000 0.315 9 I C -2.827 173.387 176.117 0.161 0.000 1.154 9 I CA -2.780 58.668 61.300 0.246 0.000 0.962 9 I CB 1.542 39.743 38.000 0.334 0.000 1.265 9 I HN 0.185 nan 8.210 nan 0.000 0.463 10 P HA 0.290 nan 4.420 nan 0.000 0.276 10 P C -0.163 177.159 177.300 0.037 0.000 1.235 10 P CA -0.224 62.944 63.100 0.114 0.000 0.772 10 P CB 1.266 33.047 31.700 0.135 0.000 0.871 11 A N 2.666 125.487 122.820 0.001 0.000 2.267 11 A HA 0.580 4.900 4.320 0.000 0.000 0.213 11 A C 0.707 178.268 177.584 -0.038 0.000 1.192 11 A CA 0.701 52.712 52.037 -0.044 0.000 0.851 11 A CB -0.182 18.799 19.000 -0.032 0.000 0.881 11 A HN 0.612 nan 8.150 nan 0.000 0.494 12 A N -0.186 122.627 122.820 -0.011 0.000 2.594 12 A HA 0.621 4.941 4.320 0.000 0.000 0.296 12 A C -3.244 174.341 177.584 0.003 0.000 1.056 12 A CA -1.109 50.922 52.037 -0.010 0.000 0.693 12 A CB 0.627 19.624 19.000 -0.006 0.000 1.278 12 A HN 0.022 nan 8.150 nan 0.000 0.408 13 P HA 0.541 nan 4.420 nan 0.000 0.274 13 P C -0.674 176.641 177.300 0.024 0.000 1.246 13 P CA -0.137 62.957 63.100 -0.009 0.000 0.795 13 P CB 1.060 32.741 31.700 -0.031 0.000 1.006 14 V N 0.121 120.063 119.914 0.046 0.000 2.925 14 V HA 0.586 4.706 4.120 0.000 0.000 0.311 14 V C -0.134 176.013 176.094 0.089 0.000 1.104 14 V CA -0.417 61.921 62.300 0.062 0.000 0.954 14 V CB 2.094 33.956 31.823 0.064 0.000 1.022 14 V HN 0.773 nan 8.190 nan 0.000 0.427 15 T N 2.854 117.459 114.554 0.086 0.000 3.031 15 T HA 0.652 5.002 4.350 0.000 0.000 0.305 15 T C -1.611 173.142 174.700 0.088 0.000 0.985 15 T CA -0.314 61.849 62.100 0.104 0.000 1.008 15 T CB 1.263 70.199 68.868 0.114 0.000 1.005 15 T HN 0.924 nan 8.240 nan 0.000 0.444 16 V N 5.386 125.353 119.914 0.088 0.000 2.962 16 V HA 0.941 5.061 4.120 0.000 0.000 0.313 16 V C -1.361 174.781 176.094 0.079 0.000 1.099 16 V CA -0.361 61.982 62.300 0.072 0.000 0.971 16 V CB 2.210 34.067 31.823 0.057 0.000 1.028 16 V HN 0.780 nan 8.190 nan 0.000 0.430 17 V N 4.315 124.271 119.914 0.071 0.000 2.960 17 V HA 0.733 4.853 4.120 0.000 0.000 0.315 17 V C -0.483 175.655 176.094 0.073 0.000 1.087 17 V CA -0.408 61.940 62.300 0.080 0.000 0.982 17 V CB 1.968 33.833 31.823 0.070 0.000 1.039 17 V HN 1.049 nan 8.190 nan 0.000 0.437 18 E N 1.520 121.781 120.200 0.101 0.000 2.372 18 E HA 0.449 4.799 4.350 0.000 0.000 0.279 18 E C -1.740 174.943 176.600 0.139 0.000 0.946 18 E CA -0.645 55.813 56.400 0.097 0.000 0.769 18 E CB 2.459 32.201 29.700 0.071 0.000 1.230 18 E HN 0.790 nan 8.360 nan 0.000 0.442 19 E N 4.438 124.696 120.200 0.097 0.000 2.114 19 E HA 0.392 4.742 4.350 0.000 0.000 0.266 19 E C -1.404 175.261 176.600 0.108 0.000 0.896 19 E CA -0.331 56.122 56.400 0.089 0.000 0.750 19 E CB 0.701 30.420 29.700 0.032 0.000 1.121 19 E HN 0.376 nan 8.360 nan 0.000 0.413 20 I N 5.136 125.819 120.570 0.189 0.000 2.411 20 I HA 0.245 4.415 4.170 0.000 0.000 0.284 20 I C -0.285 175.917 176.117 0.142 0.000 1.012 20 I CA -1.115 60.296 61.300 0.185 0.000 1.119 20 I CB 1.515 39.683 38.000 0.279 0.000 1.261 20 I HN 0.621 nan 8.210 nan 0.000 0.448 21 K N 6.402 126.843 120.400 0.069 0.000 3.451 21 K HA -0.222 4.098 4.320 0.000 0.000 0.273 21 K C 0.138 176.728 176.600 -0.017 0.000 0.944 21 K CA 0.344 56.648 56.287 0.029 0.000 0.734 21 K CB -1.093 31.434 32.500 0.045 0.000 1.437 21 K HN 0.773 nan 8.250 nan 0.000 0.454 22 K N -1.848 118.535 120.400 -0.028 0.000 3.193 22 K HA -0.210 4.110 4.320 0.000 0.000 0.294 22 K C -0.197 176.336 176.600 -0.112 0.000 1.185 22 K CA 1.393 57.638 56.287 -0.070 0.000 0.866 22 K CB -1.027 31.419 32.500 -0.091 0.000 1.227 22 K HN 0.535 nan 8.250 nan 0.000 0.467 23 S N 0.017 115.655 115.700 -0.103 0.000 2.747 23 S HA 0.621 5.091 4.470 0.000 0.000 0.300 23 S C -0.320 174.133 174.600 -0.246 0.000 1.121 23 S CA -1.007 57.070 58.200 -0.205 0.000 0.995 23 S CB 2.186 65.234 63.200 -0.253 0.000 1.113 23 S HN 0.316 nan 8.310 nan 0.000 0.547 24 R N 0.868 121.156 120.500 -0.353 0.000 2.468 24 R HA 0.468 4.808 4.340 0.000 0.000 0.302 24 R C -2.234 173.925 176.300 -0.236 0.000 1.041 24 R CA -0.338 55.645 56.100 -0.195 0.000 0.899 24 R CB -0.231 30.011 30.300 -0.098 0.000 1.167 24 R HN 0.506 nan 8.270 nan 0.000 0.483 25 F N 4.434 124.397 119.950 0.022 0.000 2.388 25 F HA 0.651 5.177 4.527 -0.001 0.000 0.358 25 F C 0.792 176.587 175.800 -0.007 0.000 1.122 25 F CA -0.658 57.325 58.000 -0.028 0.000 1.056 25 F CB 1.798 40.716 39.000 -0.137 0.000 1.155 25 F HN 0.439 nan 8.300 nan 0.000 0.461 26 I N 1.575 122.240 120.570 0.158 0.000 2.437 26 I HA 0.540 4.710 4.170 0.000 0.000 0.279 26 I C 0.061 176.239 176.117 0.101 0.000 1.028 26 I CA -0.770 60.593 61.300 0.104 0.000 1.142 26 I CB 0.532 38.565 38.000 0.055 0.000 1.266 26 I HN 0.575 nan 8.210 nan 0.000 0.461 27 T N 6.663 121.285 114.554 0.114 0.000 2.869 27 T HA 0.720 5.070 4.350 0.000 0.000 0.295 27 T C 0.012 174.797 174.700 0.142 0.000 0.987 27 T CA 0.123 62.298 62.100 0.126 0.000 1.109 27 T CB 0.575 69.506 68.868 0.104 0.000 0.932 27 T HN 0.685 nan 8.240 nan 0.000 0.518 28 M N 3.825 123.535 119.600 0.184 0.000 2.165 28 M HA 0.383 4.863 4.480 0.000 0.000 0.283 28 M C -1.378 175.103 176.300 0.303 0.000 0.978 28 M CA -0.781 54.657 55.300 0.232 0.000 0.948 28 M CB 1.627 34.394 32.600 0.278 0.000 1.599 28 M HN 0.287 nan 8.290 nan 0.000 0.450 29 L N 2.412 123.766 121.223 0.219 0.000 2.416 29 L HA 1.032 5.372 4.340 0.000 0.000 0.263 29 L C -0.113 176.795 176.870 0.063 0.000 1.065 29 L CA -0.173 54.782 54.840 0.192 0.000 0.798 29 L CB 1.886 44.020 42.059 0.125 0.000 1.267 29 L HN 0.878 nan 8.230 nan 0.000 0.467 30 A N -0.762 122.037 122.820 -0.035 0.000 2.549 30 A HA 0.280 4.600 4.320 0.000 0.000 0.297 30 A C -1.514 175.988 177.584 -0.136 0.000 0.983 30 A CA -0.701 51.201 52.037 -0.225 0.000 0.654 30 A CB 0.278 18.792 19.000 -0.811 0.000 1.319 30 A HN 0.730 nan 8.150 nan 0.000 0.428 31 H N 1.356 120.322 119.070 -0.174 0.000 2.767 31 H HA 0.515 5.071 4.556 0.000 0.000 0.316 31 H C -0.435 174.829 175.328 -0.105 0.000 1.059 31 H CA 1.464 57.462 56.048 -0.085 0.000 1.461 31 H CB 0.718 30.449 29.762 -0.052 0.000 1.475 31 H HN 0.958 nan 8.280 nan 0.000 0.531 32 T N 2.389 116.643 114.554 -0.499 0.000 3.038 32 T HA 0.062 4.412 4.350 0.000 0.000 0.344 32 T C -0.591 173.881 174.700 -0.381 0.000 1.054 32 T CA -1.148 60.739 62.100 -0.355 0.000 1.092 32 T CB 0.784 69.582 68.868 -0.117 0.000 1.031 32 T HN 0.495 nan 8.240 nan 0.000 0.482 33 D N 2.713 122.865 120.400 -0.413 0.000 2.339 33 D HA 0.525 5.165 4.640 0.000 0.000 0.241 33 D C 0.976 177.212 176.300 -0.107 0.000 1.183 33 D CA 1.448 55.337 54.000 -0.185 0.000 0.859 33 D CB 0.330 41.100 40.800 -0.051 0.000 1.067 33 D HN 1.221 nan 8.370 nan 0.000 0.484 34 G N 1.905 110.649 108.800 -0.093 0.000 2.756 34 G HA2 -0.211 3.749 3.960 0.000 0.000 0.678 34 G HA3 -0.211 3.749 3.960 0.000 0.000 0.678 34 G C 0.953 175.729 174.900 -0.206 0.000 1.349 34 G CA -0.417 44.626 45.100 -0.096 0.000 0.847 34 G HN 0.455 nan 8.290 nan 0.000 0.548 35 V N 0.087 119.880 119.914 -0.201 0.000 2.427 35 V HA -0.105 4.015 4.120 0.000 0.000 0.248 35 V C 2.579 178.477 176.094 -0.326 0.000 1.051 35 V CA 2.838 64.930 62.300 -0.347 0.000 1.048 35 V CB -0.557 31.180 31.823 -0.144 0.000 0.666 35 V HN 0.828 nan 8.190 nan 0.000 0.456 36 E N 0.474 120.565 120.200 -0.181 0.000 2.051 36 E HA -0.223 4.127 4.350 0.000 0.000 0.192 36 E C 2.331 178.846 176.600 -0.142 0.000 0.991 36 E CA 1.326 57.644 56.400 -0.137 0.000 0.799 36 E CB -0.197 29.457 29.700 -0.077 0.000 0.748 36 E HN 0.548 nan 8.360 nan 0.000 0.449 37 A N 1.545 124.285 122.820 -0.134 0.000 1.873 37 A HA -0.243 4.077 4.320 0.000 0.000 0.218 37 A C 2.436 179.980 177.584 -0.067 0.000 1.193 37 A CA 2.396 54.378 52.037 -0.091 0.000 0.629 37 A CB -1.037 17.893 19.000 -0.117 0.000 0.826 37 A HN 0.427 nan 8.150 nan 0.000 0.447 38 A N -0.436 122.235 122.820 -0.249 0.000 1.873 38 A HA -0.251 4.070 4.320 0.000 0.000 0.218 38 A C 2.138 179.553 177.584 -0.282 0.000 1.193 38 A CA 2.490 54.331 52.037 -0.326 0.000 0.629 38 A CB -0.570 17.763 19.000 -1.112 0.000 0.826 38 A HN 0.539 nan 8.150 nan 0.000 0.447 39 K N -0.433 119.750 120.400 -0.362 0.000 2.097 39 K HA -0.050 4.270 4.320 0.000 0.000 0.206 39 K C 2.093 178.626 176.600 -0.112 0.000 1.049 39 K CA 1.311 57.460 56.287 -0.231 0.000 0.933 39 K CB -0.429 31.956 32.500 -0.193 0.000 0.717 39 K HN 0.402 nan 8.250 nan 0.000 0.442 40 A N 1.000 123.794 122.820 -0.043 0.000 1.870 40 A HA -0.237 4.083 4.320 0.000 0.000 0.219 40 A C 2.042 179.691 177.584 0.108 0.000 1.224 40 A CA 2.181 54.240 52.037 0.037 0.000 0.650 40 A CB -1.163 17.874 19.000 0.062 0.000 0.836 40 A HN 0.639 nan 8.150 nan 0.000 0.454 41 F N 0.140 120.065 119.950 -0.042 0.000 2.797 41 F HA 0.251 4.778 4.527 0.000 0.000 0.302 41 F C 1.585 177.393 175.800 0.013 0.000 1.130 41 F CA 0.627 58.624 58.000 -0.004 0.000 1.387 41 F CB -0.417 38.592 39.000 0.014 0.000 1.107 41 F HN 0.111 nan 8.300 nan 0.000 0.577 42 V N -1.660 118.006 119.914 -0.414 0.000 2.548 42 V HA -0.148 3.972 4.120 0.000 0.000 0.249 42 V C 2.323 178.313 176.094 -0.173 0.000 1.055 42 V CA 1.919 64.003 62.300 -0.360 0.000 1.065 42 V CB -0.616 31.054 31.823 -0.254 0.000 0.681 42 V HN 0.425 nan 8.190 nan 0.000 0.462 43 E N 1.827 121.963 120.200 -0.105 0.000 2.058 43 E HA -0.192 4.158 4.350 0.000 0.000 0.194 43 E C 2.457 179.036 176.600 -0.035 0.000 0.997 43 E CA 2.134 58.494 56.400 -0.066 0.000 0.801 43 E CB -0.284 29.395 29.700 -0.035 0.000 0.746 43 E HN 0.890 nan 8.360 nan 0.000 0.450 44 S N 0.543 116.254 115.700 0.018 0.000 2.382 44 S HA -0.152 4.318 4.470 0.000 0.000 0.228 44 S C 2.442 177.093 174.600 0.085 0.000 1.027 44 S CA 1.638 59.877 58.200 0.066 0.000 0.991 44 S CB -1.098 62.181 63.200 0.132 0.000 0.823 44 S HN 0.260 nan 8.310 nan 0.000 0.469 45 V N 1.979 121.946 119.914 0.089 0.000 2.548 45 V HA 0.084 4.204 4.120 0.000 0.000 0.249 45 V C 2.906 179.085 176.094 0.142 0.000 1.055 45 V CA 2.240 64.647 62.300 0.179 0.000 1.065 45 V CB -1.657 30.242 31.823 0.127 0.000 0.681 45 V HN 0.626 nan 8.190 nan 0.000 0.462 46 R N 0.037 120.482 120.500 -0.091 0.000 2.061 46 R HA 0.162 4.502 4.340 0.000 0.000 0.230 46 R C 2.674 178.894 176.300 -0.134 0.000 1.140 46 R CA 2.594 58.481 56.100 -0.356 0.000 0.940 46 R CB -1.516 28.540 30.300 -0.407 0.000 0.839 46 R HN 1.204 nan 8.270 nan 0.000 0.429 47 A N 0.920 123.695 122.820 -0.074 0.000 1.894 47 A HA -0.332 3.988 4.320 0.000 0.000 0.220 47 A C 2.226 179.801 177.584 -0.016 0.000 1.237 47 A CA 2.207 54.223 52.037 -0.035 0.000 0.660 47 A CB -0.854 18.135 19.000 -0.017 0.000 0.835 47 A HN 0.725 nan 8.150 nan 0.000 0.461 48 E N -0.876 119.321 120.200 -0.005 0.000 2.171 48 E HA -0.193 4.157 4.350 0.000 0.000 0.197 48 E C -0.084 176.376 176.600 -0.234 0.000 0.997 48 E CA 1.058 57.394 56.400 -0.106 0.000 0.810 48 E CB -0.127 29.520 29.700 -0.088 0.000 0.738 48 E HN 0.821 nan 8.360 nan 0.000 0.467 49 H N -0.971 118.162 119.070 0.105 0.000 2.423 49 H HA 0.167 4.723 4.556 0.000 0.000 0.237 49 H C -1.996 173.399 175.328 0.111 0.000 1.391 49 H CA -1.608 54.539 56.048 0.164 0.000 1.453 49 H CB 1.367 31.244 29.762 0.192 0.000 1.484 49 H HN 0.159 nan 8.280 nan 0.000 0.505 50 P HA -0.103 nan 4.420 nan 0.000 0.217 50 P C 1.119 178.471 177.300 0.086 0.000 1.151 50 P CA 0.819 63.967 63.100 0.080 0.000 0.828 50 P CB 0.570 32.297 31.700 0.045 0.000 0.788 51 D N -0.345 120.128 120.400 0.122 0.000 2.392 51 D HA 0.049 4.689 4.640 0.000 0.000 0.228 51 D C 0.650 176.934 176.300 -0.027 0.000 1.003 51 D CA 0.455 54.534 54.000 0.131 0.000 0.917 51 D CB -0.063 40.907 40.800 0.283 0.000 0.890 51 D HN 0.134 nan 8.370 nan 0.000 0.532 52 A N 0.423 123.030 122.820 -0.354 0.000 2.290 52 A HA 0.272 4.592 4.320 0.000 0.000 0.310 52 A C 1.325 178.651 177.584 -0.431 0.000 1.202 52 A CA -0.504 51.044 52.037 -0.815 0.000 0.837 52 A CB 1.140 19.295 19.000 -1.409 0.000 1.139 52 A HN -0.040 nan 8.150 nan 0.000 0.509 53 R N 0.540 120.796 120.500 -0.406 0.000 2.096 53 R HA -0.070 4.270 4.340 0.000 0.000 0.235 53 R C -0.154 175.706 176.300 -0.734 0.000 1.127 53 R CA 1.350 57.154 56.100 -0.493 0.000 0.968 53 R CB -0.069 29.941 30.300 -0.485 0.000 0.861 53 R HN 0.869 nan 8.270 nan 0.000 0.440 54 H N -1.738 117.154 119.070 -0.298 0.000 2.821 54 H HA 0.262 4.818 4.556 -0.000 0.000 0.373 54 H C -0.905 174.109 175.328 -0.524 0.000 1.165 54 H CA -0.669 55.247 56.048 -0.220 0.000 1.154 54 H CB 1.753 31.499 29.762 -0.027 0.000 1.765 54 H HN 0.166 nan 8.280 nan 0.000 0.549 55 H N -0.095 119.051 119.070 0.127 0.000 2.490 55 H HA 0.240 4.796 4.556 0.000 0.000 0.230 55 H C -0.460 174.908 175.328 0.067 0.000 1.417 55 H CA -0.352 55.739 56.048 0.071 0.000 1.449 55 H CB -0.097 29.669 29.762 0.008 0.000 1.649 55 H HN 0.488 nan 8.280 nan 0.000 0.519 56 C N 1.414 120.798 119.300 0.139 0.000 2.662 56 C HA 0.501 4.961 4.460 0.000 0.000 0.420 56 C C 0.957 176.000 174.990 0.088 0.000 1.314 56 C CA -0.673 58.369 59.018 0.041 0.000 1.963 56 C CB -0.222 27.409 27.740 -0.182 0.000 2.686 56 C HN 0.458 nan 8.230 nan 0.000 0.609 57 V N 1.242 121.203 119.914 0.079 0.000 3.155 57 V HA 1.020 5.140 4.120 0.000 0.000 0.313 57 V C 0.051 176.220 176.094 0.125 0.000 1.162 57 V CA -0.424 61.954 62.300 0.130 0.000 1.048 57 V CB 1.821 33.755 31.823 0.185 0.000 1.092 57 V HN 1.334 nan 8.190 nan 0.000 0.447 58 A N 1.044 123.977 122.820 0.188 0.000 2.586 58 A HA 0.787 5.107 4.320 0.000 0.000 0.296 58 A C -2.044 175.696 177.584 0.260 0.000 1.040 58 A CA -0.379 51.709 52.037 0.084 0.000 0.701 58 A CB 0.988 20.031 19.000 0.071 0.000 1.277 58 A HN 2.035 nan 8.150 nan 0.000 0.413 59 W N -0.437 120.917 121.300 0.090 0.000 2.989 59 W HA 0.748 5.408 4.660 0.000 0.000 0.344 59 W C -2.250 174.296 176.519 0.046 0.000 1.233 59 W CA -1.022 56.366 57.345 0.071 0.000 1.187 59 W CB 0.758 30.259 29.460 0.068 0.000 1.443 59 W HN 0.957 nan 8.180 nan 0.000 0.573 60 V N 1.904 122.032 119.914 0.358 0.000 2.808 60 V HA 0.719 4.839 4.120 0.000 0.000 0.308 60 V C -0.213 176.008 176.094 0.213 0.000 1.099 60 V CA -0.304 62.113 62.300 0.195 0.000 0.920 60 V CB 2.003 33.871 31.823 0.075 0.000 1.014 60 V HN 1.167 nan 8.190 nan 0.000 0.425 61 A N 4.194 127.105 122.820 0.152 0.000 2.842 61 A HA 0.645 4.965 4.320 0.000 0.000 0.298 61 A C 0.965 178.528 177.584 -0.036 0.000 1.293 61 A CA 0.157 52.234 52.037 0.067 0.000 0.959 61 A CB -0.657 18.381 19.000 0.063 0.000 1.119 61 A HN 1.892 nan 8.150 nan 0.000 0.564 62 G N -0.994 107.740 108.800 -0.110 0.000 2.838 62 G HA2 0.129 4.089 3.960 0.000 0.000 0.339 62 G HA3 0.129 4.089 3.960 0.000 0.000 0.339 62 G C 0.696 175.177 174.900 -0.697 0.000 0.122 62 G CA 0.108 44.994 45.100 -0.356 0.000 1.244 62 G HN 1.604 nan 8.290 nan 0.000 0.533 63 A N 4.071 126.386 122.820 -0.841 0.000 2.498 63 A HA 0.557 4.877 4.320 0.000 0.000 0.238 63 A C -0.088 176.906 177.584 -0.983 0.000 1.225 63 A CA 1.228 52.663 52.037 -1.004 0.000 0.978 63 A CB 0.630 19.369 19.000 -0.435 0.000 1.142 63 A HN 0.578 nan 8.150 nan 0.000 0.552 64 P HA 0.081 nan 4.420 nan 0.000 0.209 64 P C 0.140 177.257 177.300 -0.306 0.000 1.185 64 P CA 1.067 63.792 63.100 -0.624 0.000 0.902 64 P CB 0.189 31.648 31.700 -0.403 0.000 0.750 65 D N -0.873 119.413 120.400 -0.190 0.000 2.349 65 D HA -0.025 4.615 4.640 0.000 0.000 0.224 65 D C 1.442 177.680 176.300 -0.104 0.000 1.029 65 D CA 0.496 54.428 54.000 -0.112 0.000 0.879 65 D CB -0.389 40.370 40.800 -0.069 0.000 0.906 65 D HN 0.108 nan 8.370 nan 0.000 0.528 66 D N -0.636 119.680 120.400 -0.140 0.000 2.197 66 D HA -0.043 4.597 4.640 0.000 0.000 0.212 66 D C 0.683 176.922 176.300 -0.102 0.000 0.963 66 D CA 0.579 54.517 54.000 -0.104 0.000 0.864 66 D CB 0.225 40.966 40.800 -0.098 0.000 1.009 66 D HN 0.074 nan 8.370 nan 0.000 0.479 67 S N 1.745 117.356 115.700 -0.149 0.000 2.438 67 S HA 0.097 4.567 4.470 0.000 0.000 0.293 67 S C -0.012 174.538 174.600 -0.084 0.000 1.141 67 S CA -0.803 57.333 58.200 -0.107 0.000 1.080 67 S CB 1.051 64.188 63.200 -0.104 0.000 0.978 67 S HN -0.007 nan 8.310 nan 0.000 0.479 68 Q N 4.324 124.096 119.800 -0.047 0.000 2.681 68 Q HA 0.238 4.578 4.340 0.000 0.000 0.222 68 Q C -0.616 175.387 176.000 0.004 0.000 1.258 68 Q CA -0.177 55.610 55.803 -0.026 0.000 1.014 68 Q CB -0.073 28.651 28.738 -0.024 0.000 1.384 68 Q HN 0.810 nan 8.270 nan 0.000 0.570 69 Q N 2.317 122.136 119.800 0.032 0.000 2.341 69 Q HA 0.349 4.689 4.340 0.000 0.000 0.325 69 Q C -0.354 175.755 176.000 0.182 0.000 0.920 69 Q CA -0.170 55.704 55.803 0.118 0.000 1.065 69 Q CB 0.542 29.357 28.738 0.128 0.000 1.218 69 Q HN 0.558 nan 8.270 nan 0.000 0.434 70 L N -0.048 121.186 121.223 0.019 0.000 2.439 70 L HA 0.621 4.961 4.340 0.000 0.000 0.269 70 L C 0.699 177.330 176.870 -0.400 0.000 1.179 70 L CA -0.383 54.377 54.840 -0.134 0.000 0.828 70 L CB 0.480 42.496 42.059 -0.072 0.000 1.106 70 L HN 0.193 nan 8.230 nan 0.000 0.467 71 G N 1.549 109.834 108.800 -0.859 0.000 2.646 71 G HA2 0.717 4.677 3.960 0.000 0.000 0.291 71 G HA3 0.717 4.677 3.960 0.000 0.000 0.291 71 G C -1.581 172.798 174.900 -0.868 0.000 1.445 71 G CA -0.477 43.890 45.100 -1.223 0.000 0.814 71 G HN 0.601 nan 8.290 nan 0.000 0.495 72 F N -1.919 117.590 119.950 -0.735 0.000 2.926 72 F HA 0.889 5.416 4.527 -0.001 0.000 0.321 72 F C -0.679 174.971 175.800 -0.251 0.000 1.168 72 F CA -1.065 56.686 58.000 -0.415 0.000 0.890 72 F CB 1.586 40.415 39.000 -0.285 0.000 1.357 72 F HN 1.044 nan 8.300 nan 0.000 0.468 73 S N -0.216 115.517 115.700 0.056 0.000 2.579 73 S HA 0.335 4.805 4.470 0.000 0.000 0.290 73 S C -1.203 173.404 174.600 0.012 0.000 1.123 73 S CA -0.529 57.665 58.200 -0.010 0.000 0.894 73 S CB 1.406 64.578 63.200 -0.047 0.000 1.095 73 S HN 0.716 nan 8.310 nan 0.000 0.450 74 D N 1.794 122.185 120.400 -0.015 0.000 2.240 74 D HA 0.098 4.738 4.640 0.000 0.000 0.206 74 D C 0.395 176.648 176.300 -0.078 0.000 0.963 74 D CA 1.225 55.166 54.000 -0.098 0.000 0.863 74 D CB -0.287 40.451 40.800 -0.104 0.000 0.973 74 D HN 0.916 nan 8.370 nan 0.000 0.501 75 D N -0.555 119.840 120.400 -0.008 0.000 2.812 75 D HA -0.155 4.485 4.640 0.000 0.000 0.237 75 D C 1.090 177.464 176.300 0.123 0.000 1.162 75 D CA 1.219 55.257 54.000 0.063 0.000 0.740 75 D CB -1.101 39.764 40.800 0.107 0.000 1.000 75 D HN 0.357 nan 8.370 nan 0.000 0.416 76 G N -0.097 108.733 108.800 0.050 0.000 2.225 76 G HA2 -0.312 3.648 3.960 0.000 0.000 0.254 76 G HA3 -0.312 3.648 3.960 0.000 0.000 0.254 76 G C 0.193 175.034 174.900 -0.099 0.000 0.988 76 G CA 0.343 45.483 45.100 0.066 0.000 0.625 76 G HN 0.541 nan 8.290 nan 0.000 0.527 77 E N 1.835 121.873 120.200 -0.269 0.000 2.343 77 E HA 0.379 4.729 4.350 0.000 0.000 0.269 77 E C -2.104 174.395 176.600 -0.169 0.000 1.047 77 E CA -1.870 54.331 56.400 -0.332 0.000 0.874 77 E CB 0.617 30.064 29.700 -0.422 0.000 1.033 77 E HN 0.195 nan 8.360 nan 0.000 0.409 78 P HA -0.080 nan 4.420 nan 0.000 0.260 78 P C -0.547 176.710 177.300 -0.072 0.000 1.172 78 P CA 0.208 63.265 63.100 -0.072 0.000 0.760 78 P CB 0.097 31.768 31.700 -0.049 0.000 0.773 79 A N 3.930 126.719 122.820 -0.051 0.000 2.616 79 A HA 0.275 4.595 4.320 0.000 0.000 0.234 79 A C 1.680 179.234 177.584 -0.050 0.000 1.024 79 A CA 0.839 52.853 52.037 -0.038 0.000 0.758 79 A CB -1.309 17.679 19.000 -0.019 0.000 0.939 79 A HN 0.982 nan 8.150 nan 0.000 0.510 80 G N 1.545 110.311 108.800 -0.056 0.000 2.187 80 G HA2 -0.261 3.699 3.960 0.000 0.000 0.261 80 G HA3 -0.261 3.699 3.960 0.000 0.000 0.261 80 G C 0.748 175.579 174.900 -0.114 0.000 1.000 80 G CA 1.261 46.302 45.100 -0.099 0.000 0.718 80 G HN 1.484 nan 8.290 nan 0.000 0.519 81 T N -1.680 112.806 114.554 -0.114 0.000 2.959 81 T HA 0.559 4.909 4.350 0.000 0.000 0.254 81 T C 1.955 176.568 174.700 -0.146 0.000 1.003 81 T CA 1.440 63.483 62.100 -0.095 0.000 0.950 81 T CB 0.047 68.881 68.868 -0.057 0.000 1.090 81 T HN 1.137 nan 8.240 nan 0.000 0.503 82 A N -0.672 121.969 122.820 -0.298 0.000 2.551 82 A HA 0.688 5.008 4.320 0.000 0.000 0.252 82 A C 1.692 179.067 177.584 -0.348 0.000 1.199 82 A CA 0.647 52.305 52.037 -0.633 0.000 0.972 82 A CB 0.064 18.307 19.000 -1.263 0.000 1.153 82 A HN 0.424 nan 8.150 nan 0.000 0.559 83 G N -0.464 108.213 108.800 -0.204 0.000 2.865 83 G HA2 0.093 4.053 3.960 0.000 0.000 0.204 83 G HA3 0.093 4.053 3.960 0.000 0.000 0.204 83 G C 1.497 176.215 174.900 -0.303 0.000 1.140 83 G CA 0.917 45.951 45.100 -0.109 0.000 0.842 83 G HN 0.208 nan 8.290 nan 0.000 0.631 84 K N 0.889 120.965 120.400 -0.540 0.000 2.026 84 K HA -0.003 4.317 4.320 0.000 0.000 0.208 84 K C 0.258 176.675 176.600 -0.305 0.000 1.048 84 K CA 1.696 57.618 56.287 -0.608 0.000 0.929 84 K CB -1.384 30.751 32.500 -0.609 0.000 0.713 84 K HN 0.293 nan 8.250 nan 0.000 0.439 85 P HA -0.254 nan 4.420 nan 0.000 0.217 85 P C 1.736 178.990 177.300 -0.076 0.000 1.162 85 P CA 2.273 65.307 63.100 -0.109 0.000 0.901 85 P CB -0.331 31.332 31.700 -0.061 0.000 0.793 86 M N -2.622 116.947 119.600 -0.053 0.000 2.296 86 M HA -0.055 4.425 4.480 0.000 0.000 0.265 86 M C 1.982 178.267 176.300 -0.025 0.000 1.064 86 M CA 1.766 57.064 55.300 -0.004 0.000 1.109 86 M CB -1.222 31.410 32.600 0.053 0.000 1.396 86 M HN -0.128 nan 8.290 nan 0.000 0.430 87 L N 1.562 122.733 121.223 -0.087 0.000 2.056 87 L HA -0.054 4.286 4.340 0.000 0.000 0.207 87 L C 2.580 179.405 176.870 -0.076 0.000 1.078 87 L CA 2.292 57.080 54.840 -0.087 0.000 0.749 87 L CB -1.123 40.835 42.059 -0.168 0.000 0.901 87 L HN 0.464 nan 8.230 nan 0.000 0.433 88 A N -0.513 122.248 122.820 -0.097 0.000 1.972 88 A HA -0.207 4.113 4.320 0.000 0.000 0.219 88 A C 2.039 179.599 177.584 -0.041 0.000 1.169 88 A CA 1.141 53.133 52.037 -0.075 0.000 0.635 88 A CB -0.320 18.627 19.000 -0.088 0.000 0.810 88 A HN 0.585 nan 8.150 nan 0.000 0.446 89 Q N 0.047 119.830 119.800 -0.027 0.000 2.020 89 Q HA -0.131 4.209 4.340 0.000 0.000 0.202 89 Q C 2.193 178.197 176.000 0.007 0.000 0.982 89 Q CA 1.581 57.380 55.803 -0.006 0.000 0.838 89 Q CB -0.649 28.092 28.738 0.006 0.000 0.899 89 Q HN 0.746 nan 8.270 nan 0.000 0.423 90 L N -0.172 121.061 121.223 0.015 0.000 2.083 90 L HA -0.157 4.183 4.340 0.000 0.000 0.209 90 L C 2.585 179.463 176.870 0.012 0.000 1.083 90 L CA 1.018 55.876 54.840 0.031 0.000 0.752 90 L CB -0.556 41.536 42.059 0.055 0.000 0.899 90 L HN 0.192 nan 8.230 nan 0.000 0.433 91 M N -0.262 119.332 119.600 -0.009 0.000 2.175 91 M HA -0.091 4.389 4.480 0.000 0.000 0.264 91 M C 2.399 178.691 176.300 -0.013 0.000 1.063 91 M CA 1.759 57.048 55.300 -0.019 0.000 1.119 91 M CB -0.911 31.667 32.600 -0.037 0.000 1.377 91 M HN 0.395 nan 8.290 nan 0.000 0.415 92 G N 0.545 109.339 108.800 -0.010 0.000 2.418 92 G HA2 -0.225 3.735 3.960 0.000 0.000 0.217 92 G HA3 -0.225 3.735 3.960 0.000 0.000 0.217 92 G C 1.633 176.537 174.900 0.006 0.000 1.158 92 G CA 1.284 46.381 45.100 -0.005 0.000 0.771 92 G HN 0.566 nan 8.290 nan 0.000 0.545 93 S N 0.109 115.818 115.700 0.016 0.000 2.368 93 S HA 0.202 4.672 4.470 0.000 0.000 0.225 93 S C 1.943 176.563 174.600 0.032 0.000 1.030 93 S CA 1.259 59.475 58.200 0.027 0.000 0.999 93 S CB -0.676 62.547 63.200 0.039 0.000 0.844 93 S HN 1.681 nan 8.310 nan 0.000 0.459 94 G N 0.312 109.128 108.800 0.028 0.000 2.204 94 G HA2 -0.142 3.818 3.960 0.000 0.000 0.244 94 G HA3 -0.142 3.818 3.960 0.000 0.000 0.244 94 G C -0.275 174.662 174.900 0.062 0.000 1.062 94 G CA -0.064 45.055 45.100 0.032 0.000 0.798 94 G HN 0.780 nan 8.290 nan 0.000 0.496 95 V N 0.320 120.272 119.914 0.063 0.000 2.407 95 V HA 0.781 4.901 4.120 0.000 0.000 0.291 95 V C 1.040 177.183 176.094 0.082 0.000 1.018 95 V CA -0.150 62.213 62.300 0.106 0.000 0.842 95 V CB 1.565 33.451 31.823 0.105 0.000 0.996 95 V HN 0.804 nan 8.190 nan 0.000 0.426 96 G N 2.339 111.206 108.800 0.113 0.000 2.537 96 G HA2 0.529 4.489 3.960 0.000 0.000 0.273 96 G HA3 0.529 4.489 3.960 0.000 0.000 0.273 96 G C -0.012 174.964 174.900 0.127 0.000 1.189 96 G CA -0.191 44.894 45.100 -0.025 0.000 0.881 96 G HN 0.899 nan 8.290 nan 0.000 0.535 97 E N -1.474 118.763 120.200 0.062 0.000 2.287 97 E HA -0.217 4.133 4.350 0.000 0.000 0.229 97 E C -0.329 176.287 176.600 0.026 0.000 1.194 97 E CA 0.558 56.990 56.400 0.054 0.000 0.704 97 E CB -1.290 28.490 29.700 0.132 0.000 1.216 97 E HN 0.504 nan 8.360 nan 0.000 0.381 98 I N -0.679 119.940 120.570 0.082 0.000 2.894 98 I HA 0.490 4.660 4.170 0.000 0.000 0.302 98 I C -0.744 175.496 176.117 0.205 0.000 1.188 98 I CA -0.463 60.903 61.300 0.111 0.000 1.014 98 I CB 2.438 40.513 38.000 0.125 0.000 1.242 98 I HN -0.013 nan 8.210 nan 0.000 0.430 99 T N 4.718 119.431 114.554 0.265 0.000 2.903 99 T HA 0.845 5.195 4.350 0.000 0.000 0.299 99 T C -1.223 173.741 174.700 0.439 0.000 1.093 99 T CA -0.525 61.825 62.100 0.417 0.000 1.002 99 T CB 1.764 70.932 68.868 0.499 0.000 1.127 99 T HN 0.759 nan 8.240 nan 0.000 0.488 100 A N 1.515 124.551 122.820 0.360 0.000 2.475 100 A HA 0.861 5.181 4.320 0.000 0.000 0.301 100 A C -1.453 176.255 177.584 0.207 0.000 1.059 100 A CA -0.618 51.594 52.037 0.293 0.000 0.710 100 A CB 1.613 20.740 19.000 0.211 0.000 1.288 100 A HN 0.640 nan 8.150 nan 0.000 0.408 101 V N 2.152 122.176 119.914 0.183 0.000 2.525 101 V HA 0.425 4.545 4.120 0.000 0.000 0.299 101 V C -0.480 175.713 176.094 0.165 0.000 1.034 101 V CA -0.513 61.863 62.300 0.126 0.000 0.863 101 V CB 1.602 33.438 31.823 0.021 0.000 0.999 101 V HN 0.738 nan 8.190 nan 0.000 0.423 102 V N 5.393 125.432 119.914 0.208 0.000 2.539 102 V HA 0.524 4.644 4.120 0.000 0.000 0.292 102 V C -0.085 176.133 176.094 0.206 0.000 1.045 102 V CA -0.624 61.828 62.300 0.253 0.000 0.945 102 V CB 1.883 33.945 31.823 0.397 0.000 0.993 102 V HN 0.561 nan 8.190 nan 0.000 0.464 103 V N 5.303 125.273 119.914 0.094 0.000 2.378 103 V HA 0.475 4.595 4.120 0.000 0.000 0.288 103 V C 0.099 176.095 176.094 -0.162 0.000 1.016 103 V CA -0.612 61.607 62.300 -0.134 0.000 0.840 103 V CB 1.515 33.183 31.823 -0.257 0.000 0.994 103 V HN 0.837 nan 8.190 nan 0.000 0.431 104 R N 3.925 124.276 120.500 -0.249 0.000 2.338 104 R HA 0.459 4.799 4.340 0.000 0.000 0.317 104 R C -1.705 174.400 176.300 -0.324 0.000 0.968 104 R CA -0.560 55.416 56.100 -0.206 0.000 0.849 104 R CB 1.068 31.413 30.300 0.076 0.000 1.128 104 R HN 0.633 nan 8.270 nan 0.000 0.448 105 Y N 4.232 124.379 120.300 -0.254 0.000 2.491 105 Y HA 0.120 4.670 4.550 -0.000 0.000 0.334 105 Y C -0.194 175.626 175.900 -0.135 0.000 0.969 105 Y CA -0.602 57.407 58.100 -0.151 0.000 1.241 105 Y CB 0.589 38.974 38.460 -0.125 0.000 1.105 105 Y HN 0.495 nan 8.280 nan 0.000 0.503 106 Y N 2.210 122.482 120.300 -0.047 0.000 2.717 106 Y HA 0.192 4.742 4.550 0.000 0.000 0.330 106 Y C 1.193 177.079 175.900 -0.024 0.000 1.217 106 Y CA -0.086 57.989 58.100 -0.042 0.000 1.506 106 Y CB 1.038 39.497 38.460 -0.003 0.000 1.268 106 Y HN 0.757 nan 8.280 nan 0.000 0.561 107 G N 2.403 110.880 108.800 -0.538 0.000 3.126 107 G HA2 0.363 4.323 3.960 0.000 0.000 0.224 107 G HA3 0.363 4.323 3.960 0.000 0.000 0.224 107 G C 1.021 175.554 174.900 -0.612 0.000 1.142 107 G CA 0.188 45.012 45.100 -0.459 0.000 0.759 107 G HN 1.536 nan 8.290 nan 0.000 0.550 108 G N -0.290 107.758 108.800 -1.252 0.000 2.232 108 G HA2 -0.234 3.726 3.960 0.000 0.000 0.226 108 G HA3 -0.234 3.726 3.960 0.000 0.000 0.226 108 G C 0.174 174.836 174.900 -0.396 0.000 0.996 108 G CA 0.223 44.931 45.100 -0.655 0.000 0.626 108 G HN 0.708 nan 8.290 nan 0.000 0.509 109 I N 2.734 123.066 120.570 -0.397 0.000 2.466 109 I HA 0.637 4.807 4.170 0.000 0.000 0.289 109 I C 0.191 176.377 176.117 0.116 0.000 1.026 109 I CA -1.235 60.032 61.300 -0.056 0.000 1.078 109 I CB 1.303 39.285 38.000 -0.031 0.000 1.249 109 I HN 0.389 nan 8.210 nan 0.000 0.429 110 L N 7.268 128.645 121.223 0.257 0.000 2.357 110 L HA 0.708 5.048 4.340 0.000 0.000 0.273 110 L C -1.238 175.733 176.870 0.167 0.000 1.080 110 L CA -0.715 54.302 54.840 0.296 0.000 0.803 110 L CB 1.548 43.749 42.059 0.237 0.000 1.174 110 L HN 0.616 nan 8.230 nan 0.000 0.443 111 L N 0.576 121.896 121.223 0.162 0.000 2.341 111 L HA 0.878 5.218 4.340 0.000 0.000 0.267 111 L C 0.680 177.600 176.870 0.083 0.000 1.009 111 L CA -0.862 54.043 54.840 0.108 0.000 0.819 111 L CB 1.152 43.274 42.059 0.106 0.000 1.323 111 L HN 0.784 nan 8.230 nan 0.000 0.425 112 G N -0.071 108.761 108.800 0.054 0.000 2.714 112 G HA2 0.072 4.032 3.960 0.000 0.000 0.278 112 G HA3 0.072 4.032 3.960 0.000 0.000 0.278 112 G C 0.784 175.703 174.900 0.032 0.000 1.288 112 G CA 0.430 45.552 45.100 0.037 0.000 1.027 112 G HN 0.901 nan 8.290 nan 0.000 0.607 113 T N -0.927 113.637 114.554 0.018 0.000 2.777 113 T HA -0.035 4.315 4.350 0.000 0.000 0.266 113 T C 2.493 177.197 174.700 0.007 0.000 1.040 113 T CA 2.229 64.335 62.100 0.010 0.000 1.141 113 T CB -0.877 67.990 68.868 -0.002 0.000 0.868 113 T HN 0.646 nan 8.240 nan 0.000 0.444 114 G N 0.375 109.176 108.800 0.001 0.000 2.459 114 G HA2 -0.066 3.894 3.960 0.000 0.000 0.217 114 G HA3 -0.066 3.894 3.960 0.000 0.000 0.217 114 G C 1.769 176.662 174.900 -0.012 0.000 1.183 114 G CA 1.002 46.097 45.100 -0.008 0.000 0.776 114 G HN 0.618 nan 8.290 nan 0.000 0.552 115 G N 0.862 109.661 108.800 -0.002 0.000 2.505 115 G HA2 -0.222 3.738 3.960 0.000 0.000 0.220 115 G HA3 -0.222 3.738 3.960 0.000 0.000 0.220 115 G C 1.812 176.691 174.900 -0.036 0.000 1.145 115 G CA 0.970 46.064 45.100 -0.010 0.000 0.761 115 G HN 0.438 nan 8.290 nan 0.000 0.571 116 L N -0.036 121.199 121.223 0.020 0.000 2.072 116 L HA -0.038 4.302 4.340 0.000 0.000 0.205 116 L C 2.993 179.918 176.870 0.091 0.000 1.079 116 L CA 0.324 55.213 54.840 0.082 0.000 0.752 116 L CB -0.536 41.627 42.059 0.174 0.000 0.906 116 L HN 0.090 nan 8.230 nan 0.000 0.436 117 V N 0.268 120.207 119.914 0.042 0.000 2.343 117 V HA -0.256 3.864 4.120 0.000 0.000 0.247 117 V C 2.422 178.496 176.094 -0.033 0.000 1.051 117 V CA 1.615 63.927 62.300 0.021 0.000 1.036 117 V CB -0.536 31.280 31.823 -0.012 0.000 0.654 117 V HN 0.452 nan 8.190 nan 0.000 0.451 118 K N 0.384 120.735 120.400 -0.081 0.000 2.366 118 K HA 0.099 4.419 4.320 0.000 0.000 0.198 118 K C 1.987 178.449 176.600 -0.230 0.000 1.044 118 K CA 1.202 57.418 56.287 -0.119 0.000 0.973 118 K CB -0.227 32.215 32.500 -0.096 0.000 0.767 118 K HN 0.487 nan 8.250 nan 0.000 0.475 119 A N 0.098 122.685 122.820 -0.388 0.000 2.030 119 A HA 0.012 4.332 4.320 0.000 0.000 0.215 119 A C 1.480 178.592 177.584 -0.787 0.000 1.164 119 A CA 0.569 52.111 52.037 -0.825 0.000 0.697 119 A CB -0.157 17.922 19.000 -1.534 0.000 0.827 119 A HN 0.152 nan 8.150 nan 0.000 0.457 120 Y N -0.550 119.587 120.300 -0.271 0.000 2.284 120 Y HA 0.206 4.755 4.550 -0.000 0.000 0.293 120 Y C 2.773 178.613 175.900 -0.100 0.000 1.140 120 Y CA 0.556 58.568 58.100 -0.147 0.000 1.153 120 Y CB -1.007 37.394 38.460 -0.100 0.000 1.114 120 Y HN 0.252 nan 8.280 nan 0.000 0.521 121 G N -0.089 108.748 108.800 0.061 0.000 2.480 121 G HA2 -0.257 3.703 3.960 0.000 0.000 0.216 121 G HA3 -0.257 3.703 3.960 0.000 0.000 0.216 121 G C 2.036 176.924 174.900 -0.019 0.000 1.200 121 G CA 1.134 46.239 45.100 0.008 0.000 0.782 121 G HN 0.534 nan 8.290 nan 0.000 0.554 122 G N 0.798 109.564 108.800 -0.056 0.000 2.469 122 G HA2 -0.003 3.957 3.960 0.000 0.000 0.220 122 G HA3 -0.003 3.957 3.960 0.000 0.000 0.220 122 G C 1.777 176.640 174.900 -0.061 0.000 1.136 122 G CA 1.490 46.550 45.100 -0.067 0.000 0.759 122 G HN 0.672 nan 8.290 nan 0.000 0.562 123 G N 0.376 109.123 108.800 -0.088 0.000 2.421 123 G HA2 -0.158 3.802 3.960 0.000 0.000 0.216 123 G HA3 -0.158 3.802 3.960 0.000 0.000 0.216 123 G C 1.754 176.661 174.900 0.011 0.000 1.171 123 G CA 1.270 46.337 45.100 -0.054 0.000 0.775 123 G HN 0.342 nan 8.290 nan 0.000 0.543 124 V N 1.510 121.443 119.914 0.031 0.000 2.626 124 V HA -0.182 3.938 4.120 0.000 0.000 0.252 124 V C 2.590 178.706 176.094 0.036 0.000 1.067 124 V CA 1.651 63.983 62.300 0.053 0.000 1.081 124 V CB -0.449 31.414 31.823 0.066 0.000 0.686 124 V HN 0.472 nan 8.190 nan 0.000 0.468 125 N N 0.122 118.830 118.700 0.015 0.000 2.120 125 N HA -0.202 4.539 4.740 0.000 0.000 0.188 125 N C 1.908 177.425 175.510 0.013 0.000 1.024 125 N CA 1.404 54.459 53.050 0.009 0.000 0.852 125 N CB 0.060 38.543 38.487 -0.007 0.000 1.003 125 N HN 0.425 nan 8.380 nan 0.000 0.424 126 Q N 0.644 120.450 119.800 0.010 0.000 2.079 126 Q HA 0.034 4.374 4.340 0.000 0.000 0.200 126 Q C 2.114 178.131 176.000 0.027 0.000 0.974 126 Q CA 1.194 57.005 55.803 0.013 0.000 0.840 126 Q CB -0.729 28.014 28.738 0.008 0.000 0.898 126 Q HN 0.435 nan 8.270 nan 0.000 0.430 127 A N 1.015 123.857 122.820 0.038 0.000 1.908 127 A HA -0.150 4.170 4.320 0.000 0.000 0.218 127 A C 2.266 179.880 177.584 0.050 0.000 1.181 127 A CA 1.198 53.266 52.037 0.052 0.000 0.627 127 A CB -0.818 18.224 19.000 0.071 0.000 0.818 127 A HN 0.331 nan 8.150 nan 0.000 0.445 128 L N -1.170 120.081 121.223 0.047 0.000 2.127 128 L HA -0.197 4.143 4.340 0.000 0.000 0.211 128 L C 2.736 179.627 176.870 0.036 0.000 1.089 128 L CA 1.361 56.228 54.840 0.045 0.000 0.757 128 L CB -0.410 41.674 42.059 0.042 0.000 0.899 128 L HN 0.359 nan 8.230 nan 0.000 0.434 129 R N -0.300 120.218 120.500 0.029 0.000 2.189 129 R HA -0.122 4.218 4.340 0.000 0.000 0.223 129 R C 1.577 177.892 176.300 0.026 0.000 1.092 129 R CA 0.866 56.980 56.100 0.024 0.000 0.989 129 R CB -0.040 30.271 30.300 0.018 0.000 0.876 129 R HN 0.522 nan 8.270 nan 0.000 0.457 130 Q N 0.116 119.934 119.800 0.031 0.000 2.219 130 Q HA 0.125 4.465 4.340 0.000 0.000 0.209 130 Q C -0.520 175.500 176.000 0.033 0.000 0.854 130 Q CA -0.351 55.470 55.803 0.030 0.000 0.960 130 Q CB 0.628 29.385 28.738 0.031 0.000 1.116 130 Q HN 0.075 nan 8.270 nan 0.000 0.500 131 L N 2.518 123.764 121.223 0.038 0.000 2.360 131 L HA 0.154 4.494 4.340 0.000 0.000 0.276 131 L C 0.140 177.031 176.870 0.035 0.000 1.121 131 L CA 0.376 55.241 54.840 0.041 0.000 0.845 131 L CB 0.948 43.038 42.059 0.053 0.000 1.143 131 L HN 0.044 nan 8.230 nan 0.000 0.452 132 T N 1.454 116.026 114.554 0.030 0.000 2.875 132 T HA 0.764 5.114 4.350 0.000 0.000 0.284 132 T C 0.180 174.896 174.700 0.026 0.000 0.995 132 T CA -0.085 62.029 62.100 0.023 0.000 1.060 132 T CB 1.125 70.000 68.868 0.013 0.000 0.967 132 T HN 0.801 nan 8.240 nan 0.000 0.476 133 T N 0.557 115.127 114.554 0.025 0.000 2.807 133 T HA 0.784 5.134 4.350 0.000 0.000 0.277 133 T C -1.054 173.653 174.700 0.012 0.000 1.006 133 T CA -1.114 61.005 62.100 0.031 0.000 1.006 133 T CB 1.662 70.560 68.868 0.050 0.000 1.274 133 T HN 0.971 nan 8.240 nan 0.000 0.569 134 Q N -0.698 119.109 119.800 0.011 0.000 2.386 134 Q HA 0.512 4.852 4.340 0.000 0.000 0.274 134 Q C -0.985 174.999 176.000 -0.027 0.000 1.011 134 Q CA -1.101 54.692 55.803 -0.016 0.000 0.867 134 Q CB 2.043 30.756 28.738 -0.042 0.000 1.409 134 Q HN 0.763 nan 8.270 nan 0.000 0.395 135 R N 1.279 121.752 120.500 -0.045 0.000 2.774 135 R HA 0.252 4.593 4.340 0.000 0.000 0.269 135 R C -0.868 175.337 176.300 -0.158 0.000 1.068 135 R CA 0.002 56.053 56.100 -0.081 0.000 1.180 135 R CB 0.717 30.976 30.300 -0.069 0.000 1.077 135 R HN 0.721 nan 8.270 nan 0.000 0.513 136 K N 1.915 122.143 120.400 -0.288 0.000 2.790 136 K HA 0.153 4.473 4.320 0.000 0.000 0.253 136 K C -1.723 174.543 176.600 -0.557 0.000 1.082 136 K CA -0.349 55.694 56.287 -0.407 0.000 1.067 136 K CB 1.304 33.524 32.500 -0.467 0.000 1.284 136 K HN 0.638 nan 8.250 nan 0.000 0.529 137 T N 5.647 119.995 114.554 -0.344 0.000 2.723 137 T HA 0.233 4.583 4.350 0.000 0.000 0.297 137 T C -2.082 172.453 174.700 -0.276 0.000 0.925 137 T CA -1.057 60.860 62.100 -0.305 0.000 1.030 137 T CB 0.609 69.376 68.868 -0.167 0.000 0.905 137 T HN 0.429 nan 8.240 nan 0.000 0.502 138 P HA 0.152 nan 4.420 nan 0.000 0.268 138 P C -0.231 177.011 177.300 -0.097 0.000 1.205 138 P CA -0.749 62.236 63.100 -0.191 0.000 0.771 138 P CB 0.630 32.255 31.700 -0.124 0.000 0.858 139 L N 2.532 123.715 121.223 -0.068 0.000 2.506 139 L HA 0.079 4.419 4.340 0.000 0.000 0.281 139 L C 1.190 178.033 176.870 -0.045 0.000 1.228 139 L CA 1.085 55.896 54.840 -0.048 0.000 0.850 139 L CB -0.770 41.265 42.059 -0.040 0.000 1.110 139 L HN 0.449 nan 8.230 nan 0.000 0.496 140 T N 3.338 117.866 114.554 -0.043 0.000 2.909 140 T HA 0.383 4.733 4.350 0.000 0.000 0.286 140 T C -0.129 174.460 174.700 -0.185 0.000 1.002 140 T CA -0.649 61.372 62.100 -0.131 0.000 1.074 140 T CB 0.826 69.598 68.868 -0.160 0.000 0.984 140 T HN 0.434 nan 8.240 nan 0.000 0.495 141 E N 1.387 121.408 120.200 -0.300 0.000 2.171 141 E HA 0.479 4.829 4.350 0.000 0.000 0.271 141 E C -1.239 175.135 176.600 -0.377 0.000 0.916 141 E CA -0.591 55.685 56.400 -0.208 0.000 0.774 141 E CB 1.551 31.187 29.700 -0.107 0.000 1.128 141 E HN 0.546 nan 8.360 nan 0.000 0.403 142 Y N -0.264 120.029 120.300 -0.012 0.000 2.665 142 Y HA 0.407 4.957 4.550 0.000 0.000 0.336 142 Y C 0.506 176.412 175.900 0.010 0.000 1.085 142 Y CA -0.890 57.214 58.100 0.007 0.000 1.096 142 Y CB 1.930 40.405 38.460 0.025 0.000 1.301 142 Y HN 0.443 nan 8.280 nan 0.000 0.493 143 T N -0.274 114.403 114.554 0.205 0.000 2.932 143 T HA 0.774 5.124 4.350 0.000 0.000 0.289 143 T C -1.666 173.097 174.700 0.105 0.000 1.039 143 T CA -0.749 61.420 62.100 0.114 0.000 1.024 143 T CB 1.889 70.796 68.868 0.065 0.000 1.090 143 T HN 0.566 nan 8.240 nan 0.000 0.496 144 L N 1.157 122.420 121.223 0.066 0.000 2.614 144 L HA 0.464 4.804 4.340 0.000 0.000 0.264 144 L C -1.007 175.870 176.870 0.012 0.000 0.940 144 L CA -0.367 54.500 54.840 0.045 0.000 0.903 144 L CB 2.187 44.290 42.059 0.073 0.000 1.306 144 L HN 0.992 nan 8.230 nan 0.000 0.410 145 Q N 4.983 124.773 119.800 -0.015 0.000 2.325 145 Q HA 0.694 5.034 4.340 0.000 0.000 0.262 145 Q C -0.866 175.070 176.000 -0.106 0.000 0.968 145 Q CA -0.620 55.156 55.803 -0.044 0.000 0.877 145 Q CB 1.340 30.058 28.738 -0.033 0.000 1.253 145 Q HN 0.916 nan 8.270 nan 0.000 0.448 146 C N 1.460 120.697 119.300 -0.105 0.000 3.161 146 C HA 0.700 5.160 4.460 0.000 0.000 0.330 146 C C -0.367 174.528 174.990 -0.158 0.000 1.396 146 C CA -0.841 58.092 59.018 -0.142 0.000 1.536 146 C CB 1.603 29.297 27.740 -0.077 0.000 1.978 146 C HN 0.875 nan 8.230 nan 0.000 0.454 147 E N -0.277 119.806 120.200 -0.195 0.000 2.250 147 E HA 0.251 4.601 4.350 0.000 0.000 0.269 147 E C -0.165 176.330 176.600 -0.175 0.000 1.018 147 E CA -0.278 56.045 56.400 -0.128 0.000 0.873 147 E CB 1.098 30.677 29.700 -0.201 0.000 1.134 147 E HN 0.748 nan 8.360 nan 0.000 0.403 148 Y N 0.401 120.718 120.300 0.028 0.000 2.256 148 Y HA -0.207 4.343 4.550 0.000 0.000 0.288 148 Y C 2.347 178.257 175.900 0.015 0.000 1.155 148 Y CA 1.988 60.107 58.100 0.032 0.000 1.203 148 Y CB -0.425 38.066 38.460 0.053 0.000 0.980 148 Y HN 0.661 nan 8.280 nan 0.000 0.530 149 H N -1.881 117.312 119.070 0.205 0.000 2.556 149 H HA 0.072 4.628 4.556 0.000 0.000 0.268 149 H C 1.097 176.503 175.328 0.130 0.000 0.996 149 H CA 0.850 56.979 56.048 0.135 0.000 1.157 149 H CB -0.430 29.385 29.762 0.090 0.000 1.355 149 H HN 0.364 nan 8.280 nan 0.000 0.597 150 Q N -0.353 119.332 119.800 -0.192 0.000 2.281 150 Q HA 0.145 4.485 4.340 0.000 0.000 0.215 150 Q C 1.236 177.320 176.000 0.140 0.000 0.867 150 Q CA -0.187 55.657 55.803 0.068 0.000 0.940 150 Q CB 0.399 29.128 28.738 -0.014 0.000 1.111 150 Q HN 0.259 nan 8.270 nan 0.000 0.513 151 L N 1.399 122.661 121.223 0.065 0.000 1.924 151 L HA -0.273 4.067 4.340 0.000 0.000 0.222 151 L C 2.600 179.512 176.870 0.070 0.000 1.081 151 L CA 2.829 57.707 54.840 0.063 0.000 0.780 151 L CB -1.251 40.848 42.059 0.068 0.000 0.891 151 L HN 0.429 nan 8.230 nan 0.000 0.434 152 T N -2.925 111.678 114.554 0.082 0.000 2.620 152 T HA -0.258 4.092 4.350 0.000 0.000 0.267 152 T C 1.944 176.664 174.700 0.033 0.000 1.044 152 T CA 1.783 63.921 62.100 0.062 0.000 1.161 152 T CB -1.741 67.169 68.868 0.071 0.000 0.862 152 T HN 0.446 nan 8.240 nan 0.000 0.438 153 G N 1.685 110.531 108.800 0.076 0.000 2.529 153 G HA2 -0.170 3.790 3.960 0.000 0.000 0.219 153 G HA3 -0.170 3.790 3.960 0.000 0.000 0.219 153 G C 1.638 176.325 174.900 -0.355 0.000 1.177 153 G CA 1.176 46.237 45.100 -0.065 0.000 0.773 153 G HN 0.633 nan 8.290 nan 0.000 0.573 154 I N 0.399 120.820 120.570 -0.249 0.000 2.252 154 I HA -0.091 4.079 4.170 0.000 0.000 0.245 154 I C 2.745 178.828 176.117 -0.056 0.000 1.102 154 I CA 1.069 62.245 61.300 -0.206 0.000 1.385 154 I CB -0.331 37.633 38.000 -0.060 0.000 1.064 154 I HN 0.257 nan 8.210 nan 0.000 0.414 155 E N 1.225 121.413 120.200 -0.020 0.000 2.049 155 E HA -0.284 4.066 4.350 0.000 0.000 0.198 155 E C 2.377 178.970 176.600 -0.011 0.000 1.007 155 E CA 1.586 57.988 56.400 0.003 0.000 0.809 155 E CB -0.292 29.419 29.700 0.017 0.000 0.749 155 E HN 0.535 nan 8.360 nan 0.000 0.450 156 A N 1.052 123.852 122.820 -0.034 0.000 1.873 156 A HA -0.218 4.102 4.320 0.000 0.000 0.218 156 A C 2.152 179.716 177.584 -0.035 0.000 1.193 156 A CA 1.392 53.407 52.037 -0.036 0.000 0.629 156 A CB -0.680 18.294 19.000 -0.043 0.000 0.826 156 A HN 0.117 nan 8.150 nan 0.000 0.447 157 L N -1.112 120.069 121.223 -0.070 0.000 2.042 157 L HA -0.172 4.168 4.340 0.000 0.000 0.210 157 L C 2.421 179.387 176.870 0.160 0.000 1.076 157 L CA 1.656 56.497 54.840 0.002 0.000 0.749 157 L CB -1.119 40.862 42.059 -0.130 0.000 0.893 157 L HN 0.415 nan 8.230 nan 0.000 0.432 158 L N -0.230 121.100 121.223 0.179 0.000 1.990 158 L HA -0.172 4.169 4.340 0.000 0.000 0.213 158 L C 2.376 179.201 176.870 -0.076 0.000 1.072 158 L CA 2.286 57.119 54.840 -0.011 0.000 0.755 158 L CB -1.387 40.656 42.059 -0.028 0.000 0.889 158 L HN 0.321 nan 8.230 nan 0.000 0.432 159 G N -2.151 106.629 108.800 -0.032 0.000 2.443 159 G HA2 -0.255 3.705 3.960 0.000 0.000 0.219 159 G HA3 -0.255 3.705 3.960 0.000 0.000 0.219 159 G C 1.466 176.351 174.900 -0.026 0.000 1.131 159 G CA 0.636 45.715 45.100 -0.034 0.000 0.775 159 G HN 0.524 nan 8.290 nan 0.000 0.547 160 Q N -0.967 118.828 119.800 -0.008 0.000 2.369 160 Q HA 0.030 4.370 4.340 0.000 0.000 0.206 160 Q C 1.503 177.502 176.000 -0.002 0.000 0.963 160 Q CA 0.601 56.404 55.803 -0.001 0.000 0.894 160 Q CB 0.088 28.832 28.738 0.012 0.000 0.965 160 Q HN 0.473 nan 8.270 nan 0.000 0.475 161 C N 1.281 120.572 119.300 -0.015 0.000 2.668 161 C HA 0.146 4.606 4.460 0.000 0.000 0.301 161 C C -0.428 174.512 174.990 -0.084 0.000 1.351 161 C CA -0.715 58.280 59.018 -0.037 0.000 1.757 161 C CB -0.789 26.935 27.740 -0.027 0.000 2.179 161 C HN 0.465 nan 8.230 nan 0.000 0.586 162 D N 1.039 121.397 120.400 -0.069 0.000 2.772 162 D HA -0.125 4.516 4.640 0.000 0.000 0.233 162 D C 0.538 176.776 176.300 -0.103 0.000 1.143 162 D CA 1.560 55.517 54.000 -0.072 0.000 0.700 162 D CB -1.104 39.660 40.800 -0.060 0.000 1.076 162 D HN 0.663 nan 8.370 nan 0.000 0.430 163 G N -0.079 108.636 108.800 -0.141 0.000 2.461 163 G HA2 0.600 4.560 3.960 0.000 0.000 0.329 163 G HA3 0.600 4.560 3.960 0.000 0.000 0.329 163 G C -0.529 174.299 174.900 -0.120 0.000 1.170 163 G CA -0.657 44.330 45.100 -0.188 0.000 0.935 163 G HN 0.115 nan 8.290 nan 0.000 0.492 164 K N 0.905 121.243 120.400 -0.104 0.000 2.535 164 K HA 0.356 4.676 4.320 0.000 0.000 0.250 164 K C -1.029 175.543 176.600 -0.047 0.000 0.948 164 K CA -0.826 55.426 56.287 -0.059 0.000 0.796 164 K CB 2.140 34.614 32.500 -0.042 0.000 1.216 164 K HN 0.450 nan 8.250 nan 0.000 0.432 165 I N 6.831 127.385 120.570 -0.027 0.000 2.406 165 I HA -0.014 4.156 4.170 0.000 0.000 0.293 165 I C 0.635 176.748 176.117 -0.007 0.000 1.101 165 I CA -0.508 60.787 61.300 -0.009 0.000 1.334 165 I CB 0.366 38.371 38.000 0.008 0.000 1.421 165 I HN 0.772 nan 8.210 nan 0.000 0.513 166 I N 6.486 127.050 120.570 -0.009 0.000 2.162 166 I HA -0.101 4.069 4.170 0.000 0.000 0.238 166 I C 0.657 176.764 176.117 -0.016 0.000 1.076 166 I CA 1.150 62.444 61.300 -0.010 0.000 1.353 166 I CB -1.450 36.544 38.000 -0.010 0.000 1.063 166 I HN 0.793 nan 8.210 nan 0.000 0.408 167 N N -1.146 117.538 118.700 -0.027 0.000 2.367 167 N HA 0.346 5.086 4.740 0.000 0.000 0.278 167 N C -1.207 174.248 175.510 -0.093 0.000 1.117 167 N CA -0.526 52.494 53.050 -0.050 0.000 0.867 167 N CB 1.572 40.033 38.487 -0.044 0.000 1.649 167 N HN -0.168 nan 8.380 nan 0.000 0.479 168 S N 0.191 115.790 115.700 -0.169 0.000 2.578 168 S HA 0.498 4.968 4.470 0.000 0.000 0.301 168 S C -1.542 172.784 174.600 -0.456 0.000 1.091 168 S CA -0.703 57.291 58.200 -0.344 0.000 1.032 168 S CB 1.131 64.017 63.200 -0.523 0.000 1.064 168 S HN 0.672 nan 8.310 nan 0.000 0.508 169 D N 1.266 121.383 120.400 -0.473 0.000 2.473 169 D HA 0.228 4.868 4.640 0.000 0.000 0.253 169 D C -1.616 174.519 176.300 -0.274 0.000 1.233 169 D CA -0.379 53.427 54.000 -0.324 0.000 0.908 169 D CB 0.553 41.277 40.800 -0.126 0.000 1.170 169 D HN 0.514 nan 8.370 nan 0.000 0.558 170 Y N 3.010 123.359 120.300 0.082 0.000 2.595 170 Y HA 0.231 4.781 4.550 0.000 0.000 0.347 170 Y C 1.138 177.141 175.900 0.171 0.000 1.025 170 Y CA -0.537 57.661 58.100 0.164 0.000 1.295 170 Y CB 0.830 39.444 38.460 0.256 0.000 1.147 170 Y HN 0.210 nan 8.280 nan 0.000 0.515 171 Q N 1.437 121.406 119.800 0.281 0.000 3.036 171 Q HA 0.549 4.890 4.340 0.000 0.000 0.195 171 Q C 1.508 177.615 176.000 0.178 0.000 1.139 171 Q CA -0.246 55.660 55.803 0.172 0.000 0.544 171 Q CB 0.160 28.956 28.738 0.096 0.000 4.824 171 Q HN 0.584 nan 8.270 nan 0.000 0.325 172 A N -0.459 122.360 122.820 -0.001 0.000 1.968 172 A HA 0.134 4.454 4.320 0.000 0.000 0.217 172 A C 0.181 177.660 177.584 -0.174 0.000 1.169 172 A CA 1.100 53.028 52.037 -0.183 0.000 0.638 172 A CB -0.259 18.474 19.000 -0.445 0.000 0.812 172 A HN 0.387 nan 8.150 nan 0.000 0.446 173 F N -2.486 117.565 119.950 0.168 0.000 2.661 173 F HA 0.542 5.069 4.527 -0.000 0.000 0.347 173 F C -0.251 175.511 175.800 -0.063 0.000 1.086 173 F CA -1.437 56.598 58.000 0.058 0.000 1.016 173 F CB 1.810 40.822 39.000 0.020 0.000 1.368 173 F HN -0.265 nan 8.300 nan 0.000 0.505 174 V N 2.346 122.280 119.914 0.033 0.000 2.394 174 V HA 0.319 4.439 4.120 0.000 0.000 0.282 174 V C -0.783 175.308 176.094 -0.005 0.000 1.031 174 V CA -0.576 61.681 62.300 -0.071 0.000 0.881 174 V CB 1.508 33.219 31.823 -0.186 0.000 0.982 174 V HN 0.412 nan 8.190 nan 0.000 0.451 175 L N 6.149 127.360 121.223 -0.020 0.000 2.294 175 L HA 0.601 4.941 4.340 0.000 0.000 0.283 175 L C -0.858 175.980 176.870 -0.053 0.000 1.015 175 L CA -0.076 54.755 54.840 -0.016 0.000 0.831 175 L CB 1.104 43.166 42.059 0.005 0.000 1.217 175 L HN 0.493 nan 8.230 nan 0.000 0.420 176 L N 4.546 125.754 121.223 -0.024 0.000 2.322 176 L HA 0.602 4.942 4.340 0.000 0.000 0.279 176 L C -0.320 176.555 176.870 0.009 0.000 1.036 176 L CA -0.381 54.450 54.840 -0.016 0.000 0.807 176 L CB 1.449 43.514 42.059 0.010 0.000 1.226 176 L HN 0.557 nan 8.230 nan 0.000 0.433 177 R N 3.174 123.675 120.500 0.003 0.000 2.287 177 R HA 0.594 4.934 4.340 0.000 0.000 0.316 177 R C -1.447 174.869 176.300 0.026 0.000 1.050 177 R CA -0.614 55.497 56.100 0.018 0.000 0.983 177 R CB 0.254 30.552 30.300 -0.003 0.000 1.140 177 R HN 0.402 nan 8.270 nan 0.000 0.528 178 V N 0.643 120.593 119.914 0.060 0.000 2.834 178 V HA 0.995 5.115 4.120 0.000 0.000 0.313 178 V C -0.167 175.962 176.094 0.058 0.000 1.060 178 V CA -0.969 61.355 62.300 0.040 0.000 0.989 178 V CB 1.747 33.585 31.823 0.026 0.000 1.041 178 V HN 0.714 nan 8.190 nan 0.000 0.459 179 A N 4.274 127.095 122.820 0.002 0.000 2.381 179 A HA 0.926 5.246 4.320 0.000 0.000 0.299 179 A C -0.811 176.741 177.584 -0.052 0.000 1.049 179 A CA -0.584 51.453 52.037 0.001 0.000 0.715 179 A CB 1.231 20.219 19.000 -0.020 0.000 1.222 179 A HN 1.922 nan 8.150 nan 0.000 0.428 180 L N -0.361 120.852 121.223 -0.016 0.000 2.540 180 L HA 0.795 5.135 4.340 0.000 0.000 0.256 180 L C -3.112 173.748 176.870 -0.016 0.000 1.001 180 L CA -2.484 52.304 54.840 -0.086 0.000 0.843 180 L CB 1.604 43.506 42.059 -0.262 0.000 1.436 180 L HN 0.280 nan 8.230 nan 0.000 0.410 181 P HA -0.016 nan 4.420 nan 0.000 0.264 181 P C 0.274 177.587 177.300 0.021 0.000 1.173 181 P CA 0.648 63.733 63.100 -0.024 0.000 0.761 181 P CB 0.847 32.523 31.700 -0.040 0.000 0.794 182 A N 3.512 126.351 122.820 0.032 0.000 2.119 182 A HA 0.019 4.339 4.320 0.000 0.000 0.217 182 A C 2.013 179.627 177.584 0.049 0.000 1.153 182 A CA 1.533 53.614 52.037 0.073 0.000 0.692 182 A CB -1.106 17.928 19.000 0.057 0.000 0.799 182 A HN 0.553 nan 8.150 nan 0.000 0.458 183 A N 0.652 123.483 122.820 0.020 0.000 1.855 183 A HA -0.115 4.205 4.320 0.000 0.000 0.215 183 A C 1.932 179.527 177.584 0.018 0.000 1.191 183 A CA 1.539 53.584 52.037 0.014 0.000 0.613 183 A CB -0.354 18.646 19.000 -0.001 0.000 0.829 183 A HN 0.472 nan 8.150 nan 0.000 0.442 184 K N 0.070 120.476 120.400 0.010 0.000 2.525 184 K HA 0.107 4.427 4.320 0.000 0.000 0.192 184 K C 1.481 178.104 176.600 0.038 0.000 1.029 184 K CA 0.501 56.797 56.287 0.016 0.000 1.029 184 K CB -0.109 32.386 32.500 -0.009 0.000 0.814 184 K HN 0.302 nan 8.250 nan 0.000 0.503 185 V N 1.446 121.379 119.914 0.031 0.000 2.332 185 V HA -0.304 3.816 4.120 0.000 0.000 0.248 185 V C 2.146 178.269 176.094 0.049 0.000 1.055 185 V CA 2.354 64.664 62.300 0.017 0.000 1.038 185 V CB -0.291 31.533 31.823 0.002 0.000 0.651 185 V HN 0.388 nan 8.190 nan 0.000 0.450 186 A N -0.805 122.036 122.820 0.036 0.000 1.930 186 A HA -0.212 4.108 4.320 0.000 0.000 0.217 186 A C 2.290 179.890 177.584 0.026 0.000 1.175 186 A CA 1.736 53.786 52.037 0.022 0.000 0.627 186 A CB -0.601 18.410 19.000 0.018 0.000 0.815 186 A HN 0.739 nan 8.150 nan 0.000 0.443 187 E N -1.290 118.939 120.200 0.047 0.000 2.107 187 E HA -0.160 4.190 4.350 0.000 0.000 0.191 187 E C 1.778 178.421 176.600 0.072 0.000 0.982 187 E CA 0.949 57.376 56.400 0.046 0.000 0.809 187 E CB -0.218 29.509 29.700 0.046 0.000 0.756 187 E HN 0.640 nan 8.360 nan 0.000 0.459 188 F N 1.028 120.937 119.950 -0.068 0.000 2.113 188 F HA -0.157 4.370 4.527 0.000 0.000 0.297 188 F C 2.480 178.228 175.800 -0.088 0.000 1.103 188 F CA 1.509 59.457 58.000 -0.088 0.000 1.248 188 F CB -0.106 38.824 39.000 -0.115 0.000 0.999 188 F HN -0.022 nan 8.300 nan 0.000 0.475 189 S N 0.639 116.277 115.700 -0.103 0.000 2.353 189 S HA -0.243 4.227 4.470 0.000 0.000 0.222 189 S C 2.264 176.760 174.600 -0.173 0.000 1.035 189 S CA 1.207 59.293 58.200 -0.189 0.000 1.025 189 S CB -0.936 62.212 63.200 -0.087 0.000 0.902 189 S HN 0.549 nan 8.310 nan 0.000 0.440 190 A N 1.592 124.355 122.820 -0.096 0.000 1.859 190 A HA -0.213 4.107 4.320 0.000 0.000 0.217 190 A C 2.057 179.589 177.584 -0.088 0.000 1.198 190 A CA 2.057 54.052 52.037 -0.069 0.000 0.629 190 A CB -0.694 18.285 19.000 -0.035 0.000 0.830 190 A HN 0.435 nan 8.150 nan 0.000 0.446 191 K N -1.100 119.237 120.400 -0.106 0.000 2.074 191 K HA -0.166 4.154 4.320 0.000 0.000 0.209 191 K C 1.878 178.388 176.600 -0.151 0.000 1.048 191 K CA 1.586 57.807 56.287 -0.109 0.000 0.926 191 K CB -0.383 32.052 32.500 -0.109 0.000 0.713 191 K HN 0.369 nan 8.250 nan 0.000 0.444 192 L N 0.352 121.387 121.223 -0.314 0.000 2.017 192 L HA -0.177 4.163 4.340 0.000 0.000 0.208 192 L C 2.159 178.990 176.870 -0.065 0.000 1.073 192 L CA 1.990 56.648 54.840 -0.302 0.000 0.745 192 L CB -0.672 41.050 42.059 -0.562 0.000 0.894 192 L HN 0.201 nan 8.230 nan 0.000 0.432 193 A N -1.026 121.738 122.820 -0.092 0.000 1.902 193 A HA -0.231 4.089 4.320 0.000 0.000 0.217 193 A C 1.950 179.528 177.584 -0.010 0.000 1.181 193 A CA 1.977 53.987 52.037 -0.046 0.000 0.623 193 A CB -0.780 18.187 19.000 -0.055 0.000 0.818 193 A HN 0.494 nan 8.150 nan 0.000 0.443 194 D N -1.404 118.998 120.400 0.004 0.000 2.219 194 D HA -0.075 4.565 4.640 0.000 0.000 0.205 194 D C 1.415 177.752 176.300 0.062 0.000 0.970 194 D CA 0.850 54.863 54.000 0.021 0.000 0.851 194 D CB -0.321 40.489 40.800 0.017 0.000 0.943 194 D HN 0.511 nan 8.370 nan 0.000 0.488 195 F N 0.857 120.763 119.950 -0.073 0.000 2.456 195 F HA -0.031 4.497 4.527 0.000 0.000 0.298 195 F C 1.598 177.372 175.800 -0.043 0.000 1.104 195 F CA 1.138 59.103 58.000 -0.058 0.000 1.435 195 F CB 0.247 39.196 39.000 -0.084 0.000 1.078 195 F HN -0.069 nan 8.300 nan 0.000 0.546 196 S N -0.879 114.759 115.700 -0.104 0.000 2.937 196 S HA 0.293 4.763 4.470 0.000 0.000 0.252 196 S C 0.509 175.045 174.600 -0.107 0.000 1.022 196 S CA -0.505 57.579 58.200 -0.194 0.000 1.079 196 S CB -0.322 62.828 63.200 -0.084 0.000 1.035 196 S HN 0.346 nan 8.310 nan 0.000 0.594 197 R N 1.114 121.568 120.500 -0.077 0.000 3.333 197 R HA -0.153 4.187 4.340 0.000 0.000 0.256 197 R C 0.977 177.249 176.300 -0.046 0.000 1.010 197 R CA 0.465 56.532 56.100 -0.055 0.000 0.680 197 R CB -2.249 28.014 30.300 -0.061 0.000 1.102 197 R HN 1.248 nan 8.270 nan 0.000 0.440 198 G N -0.431 108.343 108.800 -0.042 0.000 2.258 198 G HA2 -0.395 3.565 3.960 0.000 0.000 0.274 198 G HA3 -0.395 3.565 3.960 0.000 0.000 0.274 198 G C 0.578 175.452 174.900 -0.043 0.000 1.021 198 G CA 0.939 46.015 45.100 -0.040 0.000 0.798 198 G HN 0.845 nan 8.290 nan 0.000 0.507 199 S N -2.054 113.616 115.700 -0.051 0.000 2.512 199 S HA 0.531 5.001 4.470 0.000 0.000 0.216 199 S C 0.733 175.294 174.600 -0.065 0.000 1.006 199 S CA -0.135 58.032 58.200 -0.056 0.000 0.915 199 S CB 0.565 63.729 63.200 -0.059 0.000 0.824 199 S HN 0.351 nan 8.310 nan 0.000 0.497 200 L N 2.402 123.590 121.223 -0.059 0.000 2.349 200 L HA 0.480 4.820 4.340 0.000 0.000 0.275 200 L C 0.067 176.902 176.870 -0.059 0.000 1.115 200 L CA 0.414 55.217 54.840 -0.061 0.000 0.820 200 L CB 1.092 43.129 42.059 -0.038 0.000 1.135 200 L HN 0.361 nan 8.230 nan 0.000 0.445 201 Q N 3.402 123.170 119.800 -0.052 0.000 2.464 201 Q HA 0.318 4.658 4.340 0.000 0.000 0.256 201 Q C -1.264 174.726 176.000 -0.017 0.000 1.020 201 Q CA -0.864 54.918 55.803 -0.036 0.000 0.716 201 Q CB 1.311 30.032 28.738 -0.029 0.000 1.230 201 Q HN 0.533 nan 8.270 nan 0.000 0.494 202 L N 4.882 126.093 121.223 -0.020 0.000 2.418 202 L HA 0.318 4.658 4.340 0.000 0.000 0.274 202 L C -1.517 175.383 176.870 0.050 0.000 1.135 202 L CA 0.629 55.472 54.840 0.005 0.000 0.870 202 L CB 0.308 42.336 42.059 -0.052 0.000 1.154 202 L HN 0.578 nan 8.230 nan 0.000 0.462 203 L N 5.021 126.316 121.223 0.121 0.000 2.341 203 L HA 0.745 5.085 4.340 0.000 0.000 0.267 203 L C -0.098 176.943 176.870 0.284 0.000 1.009 203 L CA -0.937 53.998 54.840 0.159 0.000 0.819 203 L CB 1.809 43.924 42.059 0.093 0.000 1.323 203 L HN 0.696 nan 8.230 nan 0.000 0.425 204 A N 2.463 125.428 122.820 0.242 0.000 2.276 204 A HA 0.579 4.899 4.320 0.000 0.000 0.300 204 A C -0.093 177.505 177.584 0.024 0.000 1.235 204 A CA -0.571 51.546 52.037 0.133 0.000 0.867 204 A CB 0.010 19.068 19.000 0.097 0.000 1.137 204 A HN 0.624 nan 8.150 nan 0.000 0.527 205 I N 0.010 120.558 120.570 -0.037 0.000 3.058 205 I HA 0.413 4.583 4.170 0.000 0.000 0.299 205 I C 0.685 176.787 176.117 -0.025 0.000 1.238 205 I CA 1.407 62.690 61.300 -0.030 0.000 1.423 205 I CB 0.091 38.057 38.000 -0.056 0.000 1.330 205 I HN 0.775 nan 8.210 nan 0.000 0.589 206 E N 2.592 122.785 120.200 -0.011 0.000 3.155 206 E HA 0.083 4.433 4.350 0.000 0.000 0.208 206 E C 1.574 178.171 176.600 -0.005 0.000 1.060 206 E CA 0.491 56.888 56.400 -0.006 0.000 1.522 206 E CB -1.050 28.652 29.700 0.004 0.000 1.433 206 E HN 0.818 nan 8.360 nan 0.000 0.709 207 E N 0.317 120.515 120.200 -0.002 0.000 2.108 207 E HA -0.052 4.298 4.350 0.000 0.000 0.203 207 E C 1.324 177.921 176.600 -0.004 0.000 1.022 207 E CA 1.933 58.333 56.400 -0.001 0.000 0.823 207 E CB 0.050 29.751 29.700 0.001 0.000 0.744 207 E HN 0.685 nan 8.360 nan 0.000 0.456 208 E N 0.000 120.195 120.200 -0.008 0.000 2.725 208 E HA 0.000 4.350 4.350 0.000 0.000 0.291 208 E CA 0.000 56.395 56.400 -0.009 0.000 0.976 208 E CB 0.000 29.696 29.700 -0.007 0.000 0.812 208 E HN 0.000 nan 8.360 nan 0.000 0.440