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 2x6b_1_A DATA FIRST_RESID 8 DATA SEQUENCE PARKPRILNS DGSSNITRLG XXXXXXLDDH YHDLLTVSWP VFITLITGLY DATA SEQUENCE LVTNALFALA YLACGDVIEN ARPGSFTDAF FFSVQTMATI GYGKLIPIGP DATA SEQUENCE LANTLVTLEA LCGMLGLAVA ASLIYARFTR PTAGVLFSSR MVISDFEGKP DATA SEQUENCE TLMMRLANLR IEAIIEADVH LVLVRSEISQ EGMVFRRFHD LTLTRSRSPI DATA SEQUENCE FSLSWTVMHP IDHHSPIYGE TDETLRNSHS EFLVLFTGHH EAFAQNVHAR DATA SEQUENCE HAYSCDEIIW GGHFVDVFTT LPDGRRALDL GKFHEIAQHH HHH 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 8 P HA 0.000 nan 4.420 nan 0.000 0.216 8 P C 0.000 177.274 177.300 -0.043 0.000 1.155 8 P CA 0.000 63.064 63.100 -0.060 0.000 0.800 8 P CB 0.000 31.670 31.700 -0.050 0.000 0.726 9 A N 1.048 123.845 122.820 -0.037 0.000 2.386 9 A HA 0.619 4.938 4.320 -0.002 0.000 0.248 9 A C 0.847 178.431 177.584 -0.000 0.000 1.082 9 A CA 0.496 52.526 52.037 -0.011 0.000 0.789 9 A CB 0.015 19.017 19.000 0.003 0.000 1.025 9 A HN 0.525 nan 8.150 nan 0.000 0.490 10 R N -0.060 120.451 120.500 0.018 0.000 2.643 10 R HA 0.541 4.880 4.340 -0.002 0.000 0.270 10 R C 0.194 176.530 176.300 0.061 0.000 1.061 10 R CA 0.638 56.758 56.100 0.034 0.000 1.107 10 R CB -0.834 29.484 30.300 0.030 0.000 0.999 10 R HN 1.836 nan 8.270 nan 0.000 0.460 11 K N 2.369 122.819 120.400 0.084 0.000 2.466 11 K HA 0.812 5.131 4.320 -0.002 0.000 0.260 11 K C -2.509 174.138 176.600 0.078 0.000 1.011 11 K CA -0.797 55.565 56.287 0.125 0.000 0.871 11 K CB 0.715 33.386 32.500 0.285 0.000 1.404 11 K HN 0.854 nan 8.250 nan 0.000 0.450 12 P HA 0.399 nan 4.420 nan 0.000 0.280 12 P C -0.925 176.385 177.300 0.017 0.000 1.244 12 P CA -0.530 62.582 63.100 0.020 0.000 0.784 12 P CB 0.744 32.442 31.700 -0.003 0.000 0.913 13 R N 2.223 122.729 120.500 0.010 0.000 2.401 13 R HA 0.135 4.474 4.340 -0.002 0.000 0.299 13 R C 1.457 177.749 176.300 -0.014 0.000 1.064 13 R CA -0.516 55.584 56.100 0.001 0.000 1.000 13 R CB 0.451 30.746 30.300 -0.009 0.000 0.973 13 R HN 0.422 nan 8.270 nan 0.000 0.438 14 I N 3.421 123.980 120.570 -0.017 0.000 2.406 14 I HA -0.057 4.112 4.170 -0.002 0.000 0.249 14 I C 0.866 176.966 176.117 -0.029 0.000 1.122 14 I CA 1.223 62.509 61.300 -0.023 0.000 1.431 14 I CB -0.462 37.524 38.000 -0.022 0.000 1.087 14 I HN 0.466 nan 8.210 nan 0.000 0.424 15 L N 0.697 121.895 121.223 -0.042 0.000 2.342 15 L HA 0.434 4.772 4.340 -0.002 0.000 0.271 15 L C -0.473 176.345 176.870 -0.086 0.000 1.008 15 L CA -0.812 53.990 54.840 -0.064 0.000 0.818 15 L CB 1.324 43.334 42.059 -0.082 0.000 1.296 15 L HN -0.032 nan 8.230 nan 0.000 0.427 16 N N -0.364 118.277 118.700 -0.098 0.000 2.458 16 N HA 0.250 4.989 4.740 -0.002 0.000 0.271 16 N C 0.881 176.263 175.510 -0.213 0.000 1.210 16 N CA -0.581 52.399 53.050 -0.116 0.000 0.978 16 N CB 1.228 39.668 38.487 -0.077 0.000 1.206 16 N HN 0.570 nan 8.380 nan 0.000 0.536 17 S N -0.032 115.526 115.700 -0.236 0.000 2.407 17 S HA -0.214 4.255 4.470 -0.002 0.000 0.235 17 S C 0.774 175.082 174.600 -0.487 0.000 1.036 17 S CA 1.655 59.589 58.200 -0.443 0.000 1.013 17 S CB -0.425 62.645 63.200 -0.215 0.000 0.820 17 S HN 0.781 nan 8.310 nan 0.000 0.476 18 D N 0.629 120.904 120.400 -0.207 0.000 2.325 18 D HA 0.227 4.866 4.640 -0.002 0.000 0.234 18 D C 1.177 177.400 176.300 -0.128 0.000 1.122 18 D CA 0.521 54.456 54.000 -0.108 0.000 0.850 18 D CB -0.840 39.946 40.800 -0.025 0.000 0.921 18 D HN 0.440 nan 8.370 nan 0.000 0.513 19 G N 0.738 109.412 108.800 -0.210 0.000 2.168 19 G HA2 -0.312 3.647 3.960 -0.002 0.000 0.257 19 G HA3 -0.312 3.647 3.960 -0.002 0.000 0.257 19 G C 0.385 175.242 174.900 -0.072 0.000 0.997 19 G CA 0.679 45.687 45.100 -0.155 0.000 0.708 19 G HN 0.752 nan 8.290 nan 0.000 0.520 20 S N -0.989 114.674 115.700 -0.063 0.000 2.632 20 S HA 0.772 5.241 4.470 -0.002 0.000 0.271 20 S C 0.331 174.912 174.600 -0.031 0.000 1.260 20 S CA 0.383 58.565 58.200 -0.030 0.000 1.010 20 S CB 2.132 65.319 63.200 -0.022 0.000 0.965 20 S HN 1.343 nan 8.310 nan 0.000 0.534 21 S N 0.409 116.100 115.700 -0.016 0.000 2.654 21 S HA 0.425 4.893 4.470 -0.002 0.000 0.283 21 S C 0.013 174.605 174.600 -0.013 0.000 1.180 21 S CA -0.810 57.382 58.200 -0.013 0.000 1.021 21 S CB 0.327 63.525 63.200 -0.003 0.000 1.018 21 S HN 0.699 nan 8.310 nan 0.000 0.532 22 N N 1.877 120.569 118.700 -0.014 0.000 2.235 22 N HA 0.318 5.057 4.740 -0.002 0.000 0.231 22 N C -1.092 174.411 175.510 -0.011 0.000 1.177 22 N CA -0.090 52.952 53.050 -0.013 0.000 0.874 22 N CB -0.033 38.444 38.487 -0.016 0.000 1.097 22 N HN 0.452 nan 8.380 nan 0.000 0.518 23 I N 0.623 121.188 120.570 -0.009 0.000 2.472 23 I HA 0.135 4.304 4.170 -0.002 0.000 0.290 23 I C 0.426 176.538 176.117 -0.008 0.000 1.016 23 I CA 0.056 61.351 61.300 -0.009 0.000 1.348 23 I CB 1.225 39.221 38.000 -0.007 0.000 1.417 23 I HN -0.144 nan 8.210 nan 0.000 0.521 24 T N 6.254 120.803 114.554 -0.009 0.000 2.770 24 T HA 0.449 4.798 4.350 -0.002 0.000 0.297 24 T C 0.408 175.103 174.700 -0.009 0.000 0.997 24 T CA -0.758 61.337 62.100 -0.008 0.000 0.949 24 T CB 0.430 69.294 68.868 -0.006 0.000 0.941 24 T HN 0.402 nan 8.240 nan 0.000 0.457 25 R N 2.037 122.531 120.500 -0.011 0.000 2.995 25 R HA 0.507 4.846 4.340 -0.002 0.000 0.287 25 R C -0.308 175.985 176.300 -0.012 0.000 1.168 25 R CA -0.393 55.699 56.100 -0.014 0.000 1.183 25 R CB 0.280 30.570 30.300 -0.018 0.000 1.157 25 R HN 0.489 nan 8.270 nan 0.000 0.577 26 L N 0.072 121.287 121.223 -0.014 0.000 2.504 26 L HA 0.559 4.898 4.340 -0.002 0.000 0.265 26 L C -0.129 176.733 176.870 -0.012 0.000 0.975 26 L CA -0.504 54.329 54.840 -0.011 0.000 0.864 26 L CB 2.075 44.128 42.059 -0.011 0.000 1.212 26 L HN 0.892 nan 8.230 nan 0.000 0.416 35 D N 0.233 120.699 120.400 0.109 0.000 2.349 35 D HA 0.174 4.813 4.640 -0.002 0.000 0.215 35 D C 0.014 176.362 176.300 0.081 0.000 1.016 35 D CA 0.873 54.927 54.000 0.091 0.000 0.870 35 D CB 0.319 41.146 40.800 0.046 0.000 0.917 35 D HN 0.362 nan 8.370 nan 0.000 0.524 36 D N -0.402 120.050 120.400 0.086 0.000 3.407 36 D HA -0.034 4.605 4.640 -0.002 0.000 0.291 36 D C 1.281 177.592 176.300 0.017 0.000 1.309 36 D CA -0.293 53.705 54.000 -0.004 0.000 0.747 36 D CB 0.004 40.803 40.800 -0.001 0.000 1.343 36 D HN 0.096 nan 8.370 nan 0.000 0.631 37 H N -0.299 118.844 119.070 0.122 0.000 2.290 37 H HA -0.188 4.367 4.556 -0.002 0.000 0.298 37 H C 1.356 176.796 175.328 0.187 0.000 1.087 37 H CA 0.967 57.093 56.048 0.130 0.000 1.291 37 H CB -0.690 29.136 29.762 0.108 0.000 1.369 37 H HN 0.326 nan 8.280 nan 0.000 0.492 38 Y N 2.273 122.472 120.300 -0.169 0.000 2.081 38 Y HA -0.296 4.252 4.550 -0.002 0.000 0.280 38 Y C 3.181 179.094 175.900 0.021 0.000 1.163 38 Y CA 1.955 60.050 58.100 -0.010 0.000 1.135 38 Y CB -1.058 37.364 38.460 -0.063 0.000 0.970 38 Y HN 0.392 nan 8.280 nan 0.000 0.498 39 H N -0.180 118.839 119.070 -0.085 0.000 2.289 39 H HA -0.187 4.369 4.556 -0.001 0.000 0.296 39 H C 1.704 176.971 175.328 -0.101 0.000 1.091 39 H CA 2.178 58.146 56.048 -0.132 0.000 1.274 39 H CB -0.280 29.437 29.762 -0.075 0.000 1.364 39 H HN 0.345 nan 8.280 nan 0.000 0.490 40 D N 0.782 121.198 120.400 0.026 0.000 2.106 40 D HA -0.166 4.473 4.640 -0.002 0.000 0.191 40 D C 2.732 178.994 176.300 -0.063 0.000 0.997 40 D CA 0.965 54.961 54.000 -0.006 0.000 0.834 40 D CB -0.545 40.308 40.800 0.089 0.000 0.956 40 D HN 0.360 nan 8.370 nan 0.000 0.448 41 L N 0.126 121.352 121.223 0.005 0.000 1.970 41 L HA -0.198 4.141 4.340 -0.002 0.000 0.212 41 L C 2.628 179.475 176.870 -0.038 0.000 1.071 41 L CA 0.960 55.841 54.840 0.068 0.000 0.751 41 L CB -0.429 41.734 42.059 0.173 0.000 0.889 41 L HN 0.077 nan 8.230 nan 0.000 0.432 42 L N -0.726 120.370 121.223 -0.212 0.000 2.131 42 L HA -0.181 4.158 4.340 -0.002 0.000 0.210 42 L C 2.763 179.399 176.870 -0.391 0.000 1.092 42 L CA 1.620 56.253 54.840 -0.346 0.000 0.759 42 L CB -0.972 40.840 42.059 -0.413 0.000 0.903 42 L HN 0.487 nan 8.230 nan 0.000 0.435 43 T N -1.906 112.412 114.554 -0.392 0.000 2.821 43 T HA -0.061 4.288 4.350 -0.002 0.000 0.267 43 T C 0.975 175.509 174.700 -0.276 0.000 1.046 43 T CA 0.597 62.462 62.100 -0.392 0.000 1.139 43 T CB -1.216 67.341 68.868 -0.518 0.000 0.871 43 T HN 0.158 nan 8.240 nan 0.000 0.454 44 V N 2.009 121.795 119.914 -0.213 0.000 2.999 44 V HA 0.415 4.534 4.120 -0.002 0.000 0.307 44 V C 0.520 176.482 176.094 -0.220 0.000 1.084 44 V CA -1.221 60.991 62.300 -0.146 0.000 1.155 44 V CB 0.046 31.844 31.823 -0.042 0.000 0.975 44 V HN 0.576 nan 8.190 nan 0.000 0.490 45 S N 1.793 117.422 115.700 -0.120 0.000 2.560 45 S HA 0.077 4.546 4.470 -0.002 0.000 0.284 45 S C 0.413 174.985 174.600 -0.046 0.000 1.327 45 S CA -0.033 58.115 58.200 -0.087 0.000 1.055 45 S CB -0.108 63.099 63.200 0.010 0.000 0.868 45 S HN 0.879 nan 8.310 nan 0.000 0.506 46 W N 1.676 122.987 121.300 0.018 0.000 2.331 46 W HA -0.040 4.619 4.660 -0.001 0.000 0.291 46 W C -1.058 175.530 176.519 0.115 0.000 1.214 46 W CA 1.166 58.536 57.345 0.042 0.000 1.228 46 W CB -1.690 27.766 29.460 -0.006 0.000 1.135 46 W HN 0.638 nan 8.180 nan 0.000 0.537 47 P HA -0.149 nan 4.420 nan 0.000 0.215 47 P C 1.635 179.046 177.300 0.185 0.000 1.157 47 P CA 1.540 64.769 63.100 0.215 0.000 0.859 47 P CB -0.238 31.548 31.700 0.143 0.000 0.786 48 V N -0.980 119.019 119.914 0.142 0.000 2.568 48 V HA -0.249 3.870 4.120 -0.002 0.000 0.253 48 V C 2.151 178.321 176.094 0.127 0.000 1.072 48 V CA 1.662 64.024 62.300 0.103 0.000 1.084 48 V CB -1.203 30.658 31.823 0.063 0.000 0.676 48 V HN 0.027 nan 8.190 nan 0.000 0.469 49 F N 0.431 120.397 119.950 0.027 0.000 2.074 49 F HA -0.083 4.443 4.527 -0.002 0.000 0.293 49 F C 2.166 178.021 175.800 0.093 0.000 1.116 49 F CA 1.672 59.691 58.000 0.032 0.000 1.212 49 F CB -0.176 38.814 39.000 -0.018 0.000 0.998 49 F HN 0.003 nan 8.300 nan 0.000 0.471 50 I N -0.144 120.655 120.570 0.381 0.000 2.399 50 I HA -0.347 3.822 4.170 -0.002 0.000 0.254 50 I C 2.071 178.236 176.117 0.079 0.000 1.146 50 I CA 1.586 63.023 61.300 0.229 0.000 1.412 50 I CB -0.802 37.349 38.000 0.253 0.000 1.076 50 I HN 0.273 nan 8.210 nan 0.000 0.432 51 T N 1.074 115.671 114.554 0.071 0.000 2.732 51 T HA -0.056 4.293 4.350 -0.002 0.000 0.261 51 T C 1.966 176.660 174.700 -0.010 0.000 1.040 51 T CA 0.996 63.118 62.100 0.038 0.000 1.145 51 T CB -0.232 68.666 68.868 0.050 0.000 0.866 51 T HN 0.213 nan 8.240 nan 0.000 0.427 52 L N 0.581 121.766 121.223 -0.064 0.000 1.971 52 L HA -0.134 4.205 4.340 -0.002 0.000 0.215 52 L C 2.556 179.359 176.870 -0.111 0.000 1.072 52 L CA 1.463 56.244 54.840 -0.098 0.000 0.758 52 L CB -0.629 41.332 42.059 -0.164 0.000 0.889 52 L HN 0.280 nan 8.230 nan 0.000 0.433 53 I N -0.603 119.836 120.570 -0.218 0.000 2.076 53 I HA -0.343 3.826 4.170 -0.002 0.000 0.237 53 I C 2.561 178.676 176.117 -0.003 0.000 1.059 53 I CA 1.961 63.173 61.300 -0.146 0.000 1.317 53 I CB -0.660 37.205 38.000 -0.225 0.000 1.037 53 I HN 0.310 nan 8.210 nan 0.000 0.398 54 T N 0.625 115.181 114.554 0.004 0.000 2.714 54 T HA -0.222 4.127 4.350 -0.002 0.000 0.268 54 T C 1.664 176.444 174.700 0.134 0.000 1.036 54 T CA 1.649 63.786 62.100 0.061 0.000 1.148 54 T CB -0.740 68.161 68.868 0.055 0.000 0.856 54 T HN 0.661 nan 8.240 nan 0.000 0.462 55 G N 1.062 109.914 108.800 0.086 0.000 2.464 55 G HA2 -0.111 3.848 3.960 -0.002 0.000 0.214 55 G HA3 -0.111 3.848 3.960 -0.002 0.000 0.214 55 G C 1.460 176.432 174.900 0.120 0.000 1.218 55 G CA 0.802 45.959 45.100 0.095 0.000 0.794 55 G HN 0.431 nan 8.290 nan 0.000 0.542 56 L N -0.187 121.087 121.223 0.084 0.000 1.997 56 L HA -0.196 4.143 4.340 -0.002 0.000 0.216 56 L C 2.493 179.443 176.870 0.132 0.000 1.074 56 L CA 2.309 57.199 54.840 0.082 0.000 0.763 56 L CB -1.070 41.018 42.059 0.047 0.000 0.890 56 L HN 0.363 nan 8.230 nan 0.000 0.434 57 Y N -0.217 120.108 120.300 0.042 0.000 2.030 57 Y HA -0.363 4.186 4.550 -0.002 0.000 0.272 57 Y C 2.363 178.327 175.900 0.106 0.000 1.185 57 Y CA 2.583 60.718 58.100 0.059 0.000 1.120 57 Y CB -0.597 37.899 38.460 0.060 0.000 0.955 57 Y HN 0.249 nan 8.280 nan 0.000 0.495 58 L N -1.365 120.021 121.223 0.271 0.000 2.042 58 L HA -0.270 4.069 4.340 -0.002 0.000 0.210 58 L C 2.374 179.413 176.870 0.281 0.000 1.076 58 L CA 1.438 56.483 54.840 0.342 0.000 0.749 58 L CB -0.963 41.289 42.059 0.320 0.000 0.893 58 L HN 0.159 nan 8.230 nan 0.000 0.432 59 V N 0.035 120.046 119.914 0.162 0.000 2.407 59 V HA -0.269 3.850 4.120 -0.002 0.000 0.248 59 V C 2.773 178.909 176.094 0.070 0.000 1.055 59 V CA 2.300 64.674 62.300 0.123 0.000 1.049 59 V CB -0.878 30.984 31.823 0.066 0.000 0.662 59 V HN 0.704 nan 8.190 nan 0.000 0.455 60 T N -1.282 113.278 114.554 0.010 0.000 2.737 60 T HA -0.196 4.153 4.350 -0.002 0.000 0.265 60 T C 1.712 176.416 174.700 0.005 0.000 1.038 60 T CA 1.669 63.765 62.100 -0.008 0.000 1.144 60 T CB -0.549 68.343 68.868 0.040 0.000 0.866 60 T HN 0.394 nan 8.240 nan 0.000 0.434 61 N N 2.251 120.816 118.700 -0.225 0.000 2.364 61 N HA 0.141 4.880 4.740 -0.002 0.000 0.183 61 N C 2.051 177.246 175.510 -0.524 0.000 1.022 61 N CA 1.197 53.887 53.050 -0.600 0.000 0.883 61 N CB -0.672 36.993 38.487 -1.370 0.000 0.965 61 N HN 0.677 nan 8.380 nan 0.000 0.438 62 A N 0.443 123.329 122.820 0.110 0.000 1.968 62 A HA 0.044 4.363 4.320 -0.002 0.000 0.217 62 A C 2.270 180.062 177.584 0.346 0.000 1.169 62 A CA 0.628 53.050 52.037 0.641 0.000 0.638 62 A CB -0.392 18.956 19.000 0.581 0.000 0.812 62 A HN 0.181 nan 8.150 nan 0.000 0.446 63 L N -2.227 119.051 121.223 0.092 0.000 2.068 63 L HA -0.058 4.281 4.340 -0.002 0.000 0.204 63 L C 2.444 179.226 176.870 -0.146 0.000 1.076 63 L CA 1.119 55.919 54.840 -0.067 0.000 0.753 63 L CB -0.509 41.413 42.059 -0.228 0.000 0.910 63 L HN 0.401 nan 8.230 nan 0.000 0.439 64 F N 0.009 119.893 119.950 -0.110 0.000 2.102 64 F HA -0.223 4.303 4.527 -0.002 0.000 0.298 64 F C 2.665 178.419 175.800 -0.077 0.000 1.105 64 F CA 1.195 59.085 58.000 -0.182 0.000 1.239 64 F CB -0.619 38.295 39.000 -0.143 0.000 0.991 64 F HN 0.017 nan 8.300 nan 0.000 0.474 65 A N -0.250 122.677 122.820 0.179 0.000 1.997 65 A HA -0.246 4.073 4.320 -0.002 0.000 0.221 65 A C 2.024 179.701 177.584 0.155 0.000 1.172 65 A CA 1.790 53.889 52.037 0.104 0.000 0.645 65 A CB -1.030 17.743 19.000 -0.378 0.000 0.813 65 A HN 0.384 nan 8.150 nan 0.000 0.454 66 L N -1.281 120.056 121.223 0.189 0.000 2.395 66 L HA 0.163 4.502 4.340 -0.002 0.000 0.218 66 L C 2.505 179.407 176.870 0.052 0.000 1.130 66 L CA 1.471 56.424 54.840 0.189 0.000 0.826 66 L CB -0.477 41.688 42.059 0.176 0.000 0.941 66 L HN 0.338 nan 8.230 nan 0.000 0.451 67 A N -1.324 121.462 122.820 -0.056 0.000 1.861 67 A HA -0.137 4.182 4.320 -0.002 0.000 0.212 67 A C 2.009 179.522 177.584 -0.118 0.000 1.199 67 A CA 1.214 53.151 52.037 -0.168 0.000 0.613 67 A CB -0.934 17.860 19.000 -0.343 0.000 0.846 67 A HN 0.462 nan 8.150 nan 0.000 0.446 68 Y N 0.258 120.621 120.300 0.105 0.000 2.403 68 Y HA -0.070 4.479 4.550 -0.002 0.000 0.291 68 Y C 1.971 177.897 175.900 0.043 0.000 1.143 68 Y CA 0.883 59.031 58.100 0.080 0.000 1.257 68 Y CB -0.291 38.227 38.460 0.097 0.000 0.984 68 Y HN 0.173 nan 8.280 nan 0.000 0.550 69 L N -1.342 119.985 121.223 0.174 0.000 2.307 69 L HA 0.032 4.371 4.340 -0.002 0.000 0.211 69 L C 2.593 179.512 176.870 0.081 0.000 1.099 69 L CA 0.536 55.450 54.840 0.123 0.000 0.816 69 L CB -0.540 41.606 42.059 0.144 0.000 0.952 69 L HN 0.193 nan 8.230 nan 0.000 0.455 70 A N 0.200 123.054 122.820 0.057 0.000 1.940 70 A HA -0.166 4.153 4.320 -0.002 0.000 0.219 70 A C 1.397 178.997 177.584 0.026 0.000 1.176 70 A CA 1.242 53.295 52.037 0.026 0.000 0.631 70 A CB -0.963 18.032 19.000 -0.007 0.000 0.814 70 A HN 0.587 nan 8.150 nan 0.000 0.446 71 C N -2.462 116.860 119.300 0.037 0.000 2.325 71 C HA 0.755 5.214 4.460 -0.002 0.000 0.370 71 C C 1.460 176.479 174.990 0.049 0.000 1.217 71 C CA -1.198 57.844 59.018 0.040 0.000 2.254 71 C CB -0.059 27.709 27.740 0.046 0.000 2.282 71 C HN 0.625 nan 8.230 nan 0.000 0.564 72 G N 0.247 109.070 108.800 0.038 0.000 2.680 72 G HA2 0.197 4.156 3.960 -0.002 0.000 0.274 72 G HA3 0.197 4.156 3.960 -0.002 0.000 0.274 72 G C -0.327 174.593 174.900 0.034 0.000 1.292 72 G CA -0.205 44.914 45.100 0.031 0.000 1.007 72 G HN 0.888 nan 8.290 nan 0.000 0.578 73 D N 0.281 120.692 120.400 0.018 0.000 2.479 73 D HA 0.056 4.695 4.640 -0.002 0.000 0.253 73 D C 1.447 177.736 176.300 -0.017 0.000 1.278 73 D CA -0.033 53.967 54.000 -0.000 0.000 1.145 73 D CB 0.809 41.604 40.800 -0.009 0.000 1.118 73 D HN 0.027 nan 8.370 nan 0.000 0.513 74 V N 1.794 121.701 119.914 -0.010 0.000 2.725 74 V HA -0.055 4.064 4.120 -0.002 0.000 0.247 74 V C 1.414 177.441 176.094 -0.112 0.000 1.058 74 V CA 0.513 62.802 62.300 -0.019 0.000 1.080 74 V CB -0.338 31.522 31.823 0.061 0.000 0.713 74 V HN 0.501 nan 8.190 nan 0.000 0.465 75 I N -0.599 119.834 120.570 -0.229 0.000 2.472 75 I HA 0.479 4.648 4.170 -0.002 0.000 0.290 75 I C 0.072 176.025 176.117 -0.273 0.000 1.016 75 I CA -0.297 60.754 61.300 -0.415 0.000 1.348 75 I CB 1.027 38.478 38.000 -0.915 0.000 1.417 75 I HN 0.120 nan 8.210 nan 0.000 0.521 76 E N 5.341 125.403 120.200 -0.230 0.000 2.301 76 E HA 0.173 4.522 4.350 -0.002 0.000 0.275 76 E C -0.242 176.279 176.600 -0.132 0.000 1.030 76 E CA -0.281 56.036 56.400 -0.138 0.000 0.852 76 E CB 0.517 30.163 29.700 -0.091 0.000 1.060 76 E HN 0.880 nan 8.360 nan 0.000 0.401 77 N N 0.307 118.955 118.700 -0.087 0.000 2.984 77 N HA -0.180 4.559 4.740 -0.002 0.000 0.227 77 N C -1.085 174.389 175.510 -0.060 0.000 0.903 77 N CA 1.132 54.144 53.050 -0.062 0.000 0.995 77 N CB -1.507 36.950 38.487 -0.050 0.000 1.065 77 N HN 0.460 nan 8.380 nan 0.000 0.585 78 A N 0.625 123.392 122.820 -0.088 0.000 2.306 78 A HA 0.700 5.019 4.320 -0.002 0.000 0.314 78 A C 0.433 177.996 177.584 -0.034 0.000 1.164 78 A CA -0.458 51.542 52.037 -0.062 0.000 0.822 78 A CB 0.804 19.736 19.000 -0.113 0.000 1.130 78 A HN 0.208 nan 8.150 nan 0.000 0.496 79 R N 1.677 122.176 120.500 -0.002 0.000 2.543 79 R HA 0.336 4.675 4.340 -0.002 0.000 0.277 79 R C -2.504 173.805 176.300 0.014 0.000 1.074 79 R CA -1.267 54.839 56.100 0.009 0.000 1.076 79 R CB -0.046 30.269 30.300 0.026 0.000 0.993 79 R HN 0.439 nan 8.270 nan 0.000 0.459 80 P HA -0.029 nan 4.420 nan 0.000 0.265 80 P C 0.644 177.967 177.300 0.038 0.000 1.193 80 P CA 0.850 63.962 63.100 0.019 0.000 0.765 80 P CB 0.724 32.433 31.700 0.015 0.000 0.823 81 G N 2.208 111.038 108.800 0.050 0.000 2.270 81 G HA2 -0.310 3.649 3.960 -0.002 0.000 0.268 81 G HA3 -0.310 3.649 3.960 -0.002 0.000 0.268 81 G C 0.599 175.559 174.900 0.100 0.000 0.982 81 G CA 0.464 45.606 45.100 0.071 0.000 0.628 81 G HN 0.766 nan 8.290 nan 0.000 0.544 82 S N 0.078 115.834 115.700 0.094 0.000 2.443 82 S HA 0.443 4.912 4.470 -0.002 0.000 0.284 82 S C 1.132 175.831 174.600 0.165 0.000 1.206 82 S CA 0.373 58.648 58.200 0.126 0.000 1.074 82 S CB -0.029 63.231 63.200 0.100 0.000 0.963 82 S HN 0.806 nan 8.310 nan 0.000 0.501 83 F N 5.057 125.049 119.950 0.070 0.000 2.216 83 F HA -0.070 4.456 4.527 -0.002 0.000 0.300 83 F C 2.044 177.907 175.800 0.106 0.000 1.085 83 F CA 1.927 59.981 58.000 0.090 0.000 1.326 83 F CB -0.697 38.341 39.000 0.064 0.000 1.027 83 F HN 0.629 nan 8.300 nan 0.000 0.497 84 T N 0.599 115.281 114.554 0.214 0.000 2.607 84 T HA -0.254 4.095 4.350 -0.002 0.000 0.267 84 T C 1.341 176.077 174.700 0.061 0.000 1.049 84 T CA 1.948 64.118 62.100 0.117 0.000 1.162 84 T CB -0.583 68.436 68.868 0.252 0.000 0.863 84 T HN 0.281 nan 8.240 nan 0.000 0.424 85 D N 1.420 121.900 120.400 0.134 0.000 2.116 85 D HA -0.058 4.581 4.640 -0.002 0.000 0.193 85 D C 2.316 178.672 176.300 0.092 0.000 0.998 85 D CA 1.379 55.468 54.000 0.150 0.000 0.836 85 D CB -0.643 40.202 40.800 0.076 0.000 0.951 85 D HN 0.441 nan 8.370 nan 0.000 0.449 86 A N -0.336 122.472 122.820 -0.020 0.000 1.972 86 A HA -0.135 4.184 4.320 -0.002 0.000 0.219 86 A C 2.078 179.642 177.584 -0.033 0.000 1.169 86 A CA 0.877 52.920 52.037 0.011 0.000 0.635 86 A CB -0.862 18.143 19.000 0.008 0.000 0.810 86 A HN 0.284 nan 8.150 nan 0.000 0.446 87 F N -1.091 118.576 119.950 -0.472 0.000 2.187 87 F HA -0.001 4.525 4.527 -0.002 0.000 0.295 87 F C 1.865 177.481 175.800 -0.307 0.000 1.091 87 F CA 1.420 59.093 58.000 -0.546 0.000 1.308 87 F CB -0.067 38.389 39.000 -0.908 0.000 1.030 87 F HN 0.233 nan 8.300 nan 0.000 0.487 88 F N -1.204 118.901 119.950 0.258 0.000 2.259 88 F HA -0.137 4.389 4.527 -0.002 0.000 0.298 88 F C 2.170 178.042 175.800 0.120 0.000 1.088 88 F CA 0.765 58.894 58.000 0.214 0.000 1.358 88 F CB -0.710 38.404 39.000 0.191 0.000 1.040 88 F HN 0.049 nan 8.300 nan 0.000 0.505 89 F N 0.575 120.594 119.950 0.116 0.000 2.095 89 F HA -0.266 4.260 4.527 -0.002 0.000 0.298 89 F C 2.607 178.342 175.800 -0.109 0.000 1.104 89 F CA 1.685 59.670 58.000 -0.024 0.000 1.232 89 F CB -1.011 37.910 39.000 -0.132 0.000 0.987 89 F HN -0.093 nan 8.300 nan 0.000 0.475 90 S N -0.280 115.257 115.700 -0.272 0.000 2.370 90 S HA -0.191 4.278 4.470 -0.002 0.000 0.226 90 S C 2.355 176.674 174.600 -0.468 0.000 1.033 90 S CA 1.746 59.683 58.200 -0.438 0.000 1.011 90 S CB -1.053 61.901 63.200 -0.411 0.000 0.852 90 S HN 0.467 nan 8.310 nan 0.000 0.457 91 V N 0.426 120.147 119.914 -0.322 0.000 2.427 91 V HA -0.091 4.028 4.120 -0.002 0.000 0.248 91 V C 1.990 178.019 176.094 -0.109 0.000 1.051 91 V CA 2.059 64.262 62.300 -0.161 0.000 1.048 91 V CB -0.960 30.933 31.823 0.116 0.000 0.666 91 V HN 0.568 nan 8.190 nan 0.000 0.456 92 Q N 0.005 119.732 119.800 -0.123 0.000 2.369 92 Q HA -0.095 4.244 4.340 -0.002 0.000 0.206 92 Q C 2.236 178.067 176.000 -0.282 0.000 0.963 92 Q CA 1.702 57.426 55.803 -0.131 0.000 0.894 92 Q CB -0.108 28.632 28.738 0.005 0.000 0.965 92 Q HN 0.771 nan 8.270 nan 0.000 0.475 93 T N -0.809 113.454 114.554 -0.484 0.000 3.044 93 T HA 0.079 4.428 4.350 -0.002 0.000 0.255 93 T C 1.480 175.959 174.700 -0.368 0.000 1.073 93 T CA 0.134 61.923 62.100 -0.518 0.000 1.125 93 T CB 0.149 68.496 68.868 -0.868 0.000 0.908 93 T HN 0.172 nan 8.240 nan 0.000 0.480 94 M N -0.067 119.327 119.600 -0.343 0.000 2.516 94 M HA 0.430 4.909 4.480 -0.002 0.000 0.259 94 M C 1.810 178.036 176.300 -0.122 0.000 1.146 94 M CA 0.471 55.610 55.300 -0.268 0.000 1.122 94 M CB 0.172 32.576 32.600 -0.327 0.000 1.341 94 M HN 0.314 nan 8.290 nan 0.000 0.478 95 A N 0.110 122.878 122.820 -0.086 0.000 2.308 95 A HA 0.137 4.456 4.320 -0.002 0.000 0.217 95 A C 0.969 178.509 177.584 -0.075 0.000 1.216 95 A CA 0.860 52.882 52.037 -0.025 0.000 0.864 95 A CB -0.812 18.210 19.000 0.036 0.000 0.902 95 A HN 0.689 nan 8.150 nan 0.000 0.499 96 T N -2.067 112.418 114.554 -0.116 0.000 3.803 96 T HA -0.218 4.130 4.350 -0.002 0.000 0.376 96 T C 0.639 175.258 174.700 -0.136 0.000 0.761 96 T CA 1.405 63.434 62.100 -0.119 0.000 1.962 96 T CB -2.871 65.944 68.868 -0.088 0.000 1.780 96 T HN 0.549 nan 8.240 nan 0.000 0.771 97 I N 0.173 120.633 120.570 -0.184 0.000 2.499 97 I HA 0.382 4.551 4.170 -0.002 0.000 0.243 97 I C 2.342 178.286 176.117 -0.288 0.000 1.085 97 I CA 0.150 61.280 61.300 -0.283 0.000 1.422 97 I CB -0.879 36.863 38.000 -0.430 0.000 1.165 97 I HN 0.766 nan 8.210 nan 0.000 0.440 98 G N 1.227 109.889 108.800 -0.230 0.000 2.350 98 G HA2 -0.290 3.669 3.960 -0.002 0.000 0.298 98 G HA3 -0.290 3.669 3.960 -0.002 0.000 0.298 98 G C 0.307 175.176 174.900 -0.052 0.000 1.037 98 G CA 0.489 45.525 45.100 -0.106 0.000 1.074 98 G HN 0.390 nan 8.290 nan 0.000 0.511 99 Y N -0.509 119.797 120.300 0.010 0.000 2.002 99 Y HA -0.032 4.517 4.550 -0.002 0.000 0.268 99 Y C 2.748 178.657 175.900 0.015 0.000 1.177 99 Y CA 2.303 60.410 58.100 0.013 0.000 1.111 99 Y CB -0.149 38.321 38.460 0.018 0.000 0.952 99 Y HN 1.232 nan 8.280 nan 0.000 0.491 100 G N -2.561 106.372 108.800 0.222 0.000 2.273 100 G HA2 -0.158 3.801 3.960 -0.002 0.000 0.162 100 G HA3 -0.158 3.801 3.960 -0.002 0.000 0.162 100 G C 1.059 176.012 174.900 0.088 0.000 1.006 100 G CA 0.147 45.320 45.100 0.122 0.000 0.704 100 G HN 0.133 nan 8.290 nan 0.000 0.487 101 K N 0.089 120.545 120.400 0.094 0.000 1.997 101 K HA 0.264 4.583 4.320 -0.002 0.000 0.212 101 K C 1.251 177.871 176.600 0.034 0.000 1.033 101 K CA 0.307 56.617 56.287 0.037 0.000 0.950 101 K CB -0.499 31.998 32.500 -0.005 0.000 0.751 101 K HN 0.347 nan 8.250 nan 0.000 0.444 102 L N 2.605 123.873 121.223 0.074 0.000 2.565 102 L HA 0.127 4.466 4.340 -0.002 0.000 0.275 102 L C 0.286 177.198 176.870 0.071 0.000 1.137 102 L CA 0.095 54.959 54.840 0.039 0.000 0.915 102 L CB -0.033 42.130 42.059 0.172 0.000 1.232 102 L HN 0.243 nan 8.230 nan 0.000 0.473 103 I N 5.463 125.967 120.570 -0.111 0.000 2.865 103 I HA 0.520 4.689 4.170 -0.002 0.000 0.302 103 I C -2.412 173.594 176.117 -0.185 0.000 1.140 103 I CA -2.268 59.010 61.300 -0.037 0.000 1.021 103 I CB 3.357 41.357 38.000 0.001 0.000 1.233 103 I HN 0.291 nan 8.210 nan 0.000 0.427 104 P HA 0.486 nan 4.420 nan 0.000 0.277 104 P C -1.277 175.986 177.300 -0.061 0.000 1.271 104 P CA -0.206 62.837 63.100 -0.095 0.000 0.795 104 P CB 0.858 32.581 31.700 0.037 0.000 1.101 105 I N -0.861 119.685 120.570 -0.041 0.000 2.722 105 I HA 0.537 4.706 4.170 -0.002 0.000 0.292 105 I C -0.042 176.079 176.117 0.006 0.000 1.267 105 I CA -0.143 61.144 61.300 -0.021 0.000 1.036 105 I CB 1.829 39.807 38.000 -0.037 0.000 1.281 105 I HN 0.675 nan 8.210 nan 0.000 0.423 106 G N 6.247 115.054 108.800 0.011 0.000 2.781 106 G HA2 -0.143 3.816 3.960 -0.002 0.000 0.683 106 G HA3 -0.143 3.816 3.960 -0.002 0.000 0.683 106 G C -2.717 172.202 174.900 0.032 0.000 1.390 106 G CA -0.730 44.382 45.100 0.020 0.000 0.850 106 G HN 0.444 nan 8.290 nan 0.000 0.557 107 P HA 0.036 nan 4.420 nan 0.000 0.216 107 P C 2.386 179.716 177.300 0.049 0.000 1.153 107 P CA 1.133 64.254 63.100 0.035 0.000 0.844 107 P CB 0.023 31.739 31.700 0.026 0.000 0.787 108 L N -0.963 120.291 121.223 0.052 0.000 2.046 108 L HA -0.168 4.171 4.340 -0.002 0.000 0.208 108 L C 2.468 179.405 176.870 0.112 0.000 1.077 108 L CA 1.652 56.532 54.840 0.067 0.000 0.747 108 L CB -1.235 40.857 42.059 0.056 0.000 0.896 108 L HN -0.055 nan 8.230 nan 0.000 0.432 109 A N 0.190 123.090 122.820 0.133 0.000 1.902 109 A HA -0.199 4.120 4.320 -0.002 0.000 0.217 109 A C 2.056 179.771 177.584 0.218 0.000 1.181 109 A CA 1.798 53.969 52.037 0.223 0.000 0.623 109 A CB -0.534 18.550 19.000 0.141 0.000 0.818 109 A HN 0.426 nan 8.150 nan 0.000 0.443 110 N N -0.369 118.407 118.700 0.128 0.000 2.120 110 N HA -0.104 4.635 4.740 -0.002 0.000 0.188 110 N C 1.743 177.313 175.510 0.100 0.000 1.024 110 N CA 1.838 54.949 53.050 0.102 0.000 0.852 110 N CB -0.840 37.684 38.487 0.062 0.000 1.003 110 N HN 0.449 nan 8.380 nan 0.000 0.424 111 T N 1.732 116.341 114.554 0.092 0.000 2.746 111 T HA 0.031 4.380 4.350 -0.002 0.000 0.267 111 T C 2.060 176.817 174.700 0.094 0.000 1.039 111 T CA 0.620 62.764 62.100 0.075 0.000 1.142 111 T CB -0.132 68.771 68.868 0.057 0.000 0.866 111 T HN 0.120 nan 8.240 nan 0.000 0.444 112 L N 0.566 121.873 121.223 0.140 0.000 2.083 112 L HA -0.070 4.269 4.340 -0.002 0.000 0.209 112 L C 2.608 179.583 176.870 0.175 0.000 1.083 112 L CA 0.830 55.764 54.840 0.157 0.000 0.752 112 L CB -0.628 41.494 42.059 0.104 0.000 0.899 112 L HN 0.153 nan 8.230 nan 0.000 0.433 113 V N 0.018 120.065 119.914 0.223 0.000 2.343 113 V HA -0.280 3.839 4.120 -0.002 0.000 0.247 113 V C 2.713 178.799 176.094 -0.012 0.000 1.051 113 V CA 2.358 64.718 62.300 0.099 0.000 1.036 113 V CB -1.083 30.799 31.823 0.098 0.000 0.654 113 V HN 0.659 nan 8.190 nan 0.000 0.451 114 T N -0.541 114.026 114.554 0.021 0.000 2.746 114 T HA -0.211 4.138 4.350 -0.002 0.000 0.267 114 T C 1.895 176.587 174.700 -0.013 0.000 1.039 114 T CA 1.668 63.766 62.100 -0.003 0.000 1.142 114 T CB -0.504 68.373 68.868 0.015 0.000 0.866 114 T HN 0.309 nan 8.240 nan 0.000 0.444 115 L N 1.544 122.779 121.223 0.020 0.000 2.046 115 L HA 0.072 4.411 4.340 -0.002 0.000 0.208 115 L C 2.567 179.436 176.870 -0.002 0.000 1.077 115 L CA 1.916 56.787 54.840 0.051 0.000 0.747 115 L CB -0.787 41.350 42.059 0.130 0.000 0.896 115 L HN 0.361 nan 8.230 nan 0.000 0.432 116 E N -0.816 119.261 120.200 -0.206 0.000 2.106 116 E HA -0.180 4.169 4.350 -0.002 0.000 0.192 116 E C 2.088 178.485 176.600 -0.337 0.000 0.984 116 E CA 0.911 56.928 56.400 -0.639 0.000 0.806 116 E CB -0.114 28.831 29.700 -1.257 0.000 0.750 116 E HN 0.617 nan 8.360 nan 0.000 0.458 117 A N 0.907 123.597 122.820 -0.216 0.000 1.930 117 A HA -0.145 4.174 4.320 -0.002 0.000 0.217 117 A C 2.073 179.608 177.584 -0.082 0.000 1.175 117 A CA 0.990 52.942 52.037 -0.141 0.000 0.627 117 A CB -0.523 18.414 19.000 -0.105 0.000 0.815 117 A HN 0.366 nan 8.150 nan 0.000 0.443 118 L N -0.033 121.157 121.223 -0.054 0.000 2.017 118 L HA -0.160 4.179 4.340 -0.002 0.000 0.208 118 L C 2.474 179.339 176.870 -0.009 0.000 1.073 118 L CA 2.138 56.966 54.840 -0.020 0.000 0.745 118 L CB -1.032 41.028 42.059 0.001 0.000 0.894 118 L HN 0.492 nan 8.230 nan 0.000 0.432 119 C N -0.316 118.985 119.300 0.001 0.000 2.462 119 C HA -0.017 4.442 4.460 -0.002 0.000 0.278 119 C C 2.781 177.774 174.990 0.006 0.000 1.253 119 C CA 0.502 59.538 59.018 0.030 0.000 1.713 119 C CB -1.996 25.810 27.740 0.110 0.000 2.049 119 C HN 0.720 nan 8.230 nan 0.000 0.477 120 G N 0.224 108.998 108.800 -0.044 0.000 2.507 120 G HA2 -0.265 3.693 3.960 -0.002 0.000 0.221 120 G HA3 -0.265 3.693 3.960 -0.002 0.000 0.221 120 G C 1.587 176.484 174.900 -0.004 0.000 1.119 120 G CA 0.994 46.076 45.100 -0.031 0.000 0.751 120 G HN 0.551 nan 8.290 nan 0.000 0.574 121 M N -0.461 119.130 119.600 -0.015 0.000 2.287 121 M HA 0.229 4.708 4.480 -0.002 0.000 0.266 121 M C 2.454 178.758 176.300 0.006 0.000 1.079 121 M CA 0.598 55.893 55.300 -0.007 0.000 1.146 121 M CB -0.130 32.460 32.600 -0.016 0.000 1.374 121 M HN 0.135 nan 8.290 nan 0.000 0.435 122 L N -0.522 120.707 121.223 0.011 0.000 2.141 122 L HA -0.074 4.265 4.340 -0.002 0.000 0.209 122 L C 2.614 179.503 176.870 0.032 0.000 1.094 122 L CA 1.136 55.987 54.840 0.019 0.000 0.763 122 L CB -1.206 40.865 42.059 0.021 0.000 0.908 122 L HN 0.384 nan 8.230 nan 0.000 0.437 123 G N 0.528 109.352 108.800 0.040 0.000 2.459 123 G HA2 -0.301 3.658 3.960 -0.002 0.000 0.217 123 G HA3 -0.301 3.658 3.960 -0.002 0.000 0.217 123 G C 1.564 176.501 174.900 0.061 0.000 1.183 123 G CA 0.835 45.972 45.100 0.060 0.000 0.776 123 G HN 0.220 nan 8.290 nan 0.000 0.552 124 L N 1.366 122.618 121.223 0.048 0.000 2.056 124 L HA 0.195 4.534 4.340 -0.002 0.000 0.207 124 L C 3.087 179.980 176.870 0.039 0.000 1.078 124 L CA 2.123 56.988 54.840 0.041 0.000 0.749 124 L CB -0.757 41.316 42.059 0.023 0.000 0.901 124 L HN 0.241 nan 8.230 nan 0.000 0.433 125 A N -1.311 121.527 122.820 0.029 0.000 1.940 125 A HA -0.162 4.157 4.320 -0.002 0.000 0.219 125 A C 2.247 179.854 177.584 0.038 0.000 1.176 125 A CA 2.189 54.239 52.037 0.022 0.000 0.631 125 A CB -0.947 18.060 19.000 0.012 0.000 0.814 125 A HN 0.337 nan 8.150 nan 0.000 0.446 126 V N -0.855 119.092 119.914 0.054 0.000 2.426 126 V HA -0.045 4.074 4.120 -0.002 0.000 0.242 126 V C 2.944 179.108 176.094 0.117 0.000 1.036 126 V CA 1.378 63.726 62.300 0.079 0.000 1.044 126 V CB -0.901 30.964 31.823 0.070 0.000 0.688 126 V HN 0.570 nan 8.190 nan 0.000 0.462 127 A N -0.013 122.872 122.820 0.108 0.000 2.076 127 A HA -0.101 4.218 4.320 -0.002 0.000 0.220 127 A C 2.231 179.917 177.584 0.170 0.000 1.160 127 A CA 2.078 54.203 52.037 0.146 0.000 0.653 127 A CB -0.453 18.609 19.000 0.103 0.000 0.801 127 A HN 0.573 nan 8.150 nan 0.000 0.455 128 A N -1.321 121.567 122.820 0.113 0.000 1.997 128 A HA 0.177 4.496 4.320 -0.002 0.000 0.212 128 A C 2.331 179.983 177.584 0.113 0.000 1.178 128 A CA 1.298 53.388 52.037 0.088 0.000 0.698 128 A CB -0.513 18.509 19.000 0.037 0.000 0.842 128 A HN 0.394 nan 8.150 nan 0.000 0.458 129 S N 0.650 116.417 115.700 0.112 0.000 2.354 129 S HA -0.173 4.296 4.470 -0.002 0.000 0.219 129 S C 1.869 176.603 174.600 0.224 0.000 1.035 129 S CA 1.822 60.099 58.200 0.128 0.000 1.037 129 S CB -0.598 62.675 63.200 0.121 0.000 0.956 129 S HN 0.541 nan 8.310 nan 0.000 0.428 130 L N 1.334 122.709 121.223 0.253 0.000 2.046 130 L HA -0.083 4.256 4.340 -0.002 0.000 0.208 130 L C 2.176 179.158 176.870 0.186 0.000 1.077 130 L CA 0.748 55.745 54.840 0.262 0.000 0.747 130 L CB -0.916 41.379 42.059 0.393 0.000 0.896 130 L HN 0.260 nan 8.230 nan 0.000 0.432 131 I N -0.435 120.270 120.570 0.225 0.000 2.381 131 I HA -0.342 3.827 4.170 -0.002 0.000 0.255 131 I C 2.400 178.563 176.117 0.077 0.000 1.140 131 I CA 1.998 63.377 61.300 0.132 0.000 1.404 131 I CB -1.088 36.962 38.000 0.084 0.000 1.075 131 I HN 0.370 nan 8.210 nan 0.000 0.433 132 Y N 1.019 121.327 120.300 0.014 0.000 2.396 132 Y HA 0.232 4.781 4.550 -0.002 0.000 0.292 132 Y C 2.569 178.550 175.900 0.134 0.000 1.128 132 Y CA 1.003 59.124 58.100 0.035 0.000 1.194 132 Y CB -0.004 38.465 38.460 0.015 0.000 1.124 132 Y HN 0.000 nan 8.280 nan 0.000 0.543 133 A N 1.617 124.657 122.820 0.366 0.000 1.865 133 A HA -0.223 4.096 4.320 -0.002 0.000 0.217 133 A C 2.213 179.831 177.584 0.056 0.000 1.191 133 A CA 2.070 54.238 52.037 0.218 0.000 0.623 133 A CB -0.720 18.394 19.000 0.191 0.000 0.826 133 A HN 0.546 nan 8.150 nan 0.000 0.444 134 R N -2.034 118.489 120.500 0.038 0.000 2.105 134 R HA -0.144 4.195 4.340 -0.002 0.000 0.239 134 R C 1.895 178.297 176.300 0.171 0.000 1.135 134 R CA 1.591 57.673 56.100 -0.029 0.000 0.967 134 R CB -0.502 29.635 30.300 -0.271 0.000 0.861 134 R HN 0.531 nan 8.270 nan 0.000 0.442 135 F N 1.074 121.021 119.950 -0.006 0.000 2.146 135 F HA -0.105 4.421 4.527 -0.002 0.000 0.298 135 F C 2.005 177.666 175.800 -0.231 0.000 1.096 135 F CA 1.407 59.356 58.000 -0.085 0.000 1.275 135 F CB -0.494 38.409 39.000 -0.161 0.000 1.008 135 F HN -0.021 nan 8.300 nan 0.000 0.480 136 T N -0.690 113.761 114.554 -0.172 0.000 3.820 136 T HA 0.271 4.620 4.350 -0.002 0.000 0.224 136 T C 0.227 174.813 174.700 -0.189 0.000 0.869 136 T CA -0.314 61.626 62.100 -0.267 0.000 0.932 136 T CB -0.895 67.744 68.868 -0.382 0.000 1.259 136 T HN 0.099 nan 8.240 nan 0.000 0.676 137 R N 1.970 122.344 120.500 -0.209 0.000 2.513 137 R HA 0.364 4.703 4.340 -0.002 0.000 0.283 137 R C -2.857 173.275 176.300 -0.279 0.000 1.535 137 R CA -1.343 54.646 56.100 -0.186 0.000 1.315 137 R CB 1.154 31.381 30.300 -0.123 0.000 1.163 137 R HN 0.364 nan 8.270 nan 0.000 0.573 138 P HA 0.213 nan 4.420 nan 0.000 0.282 138 P C -0.164 176.921 177.300 -0.359 0.000 1.259 138 P CA -0.521 62.202 63.100 -0.629 0.000 0.826 138 P CB 1.060 31.941 31.700 -1.366 0.000 1.064 139 T N -2.557 111.840 114.554 -0.261 0.000 2.874 139 T HA 0.531 4.880 4.350 -0.002 0.000 0.281 139 T C 0.994 175.714 174.700 0.035 0.000 0.994 139 T CA -0.305 61.730 62.100 -0.109 0.000 1.015 139 T CB 1.065 69.892 68.868 -0.068 0.000 1.028 139 T HN 0.329 nan 8.240 nan 0.000 0.523 140 A N 0.115 122.994 122.820 0.098 0.000 2.132 140 A HA 0.547 4.866 4.320 -0.002 0.000 0.213 140 A C 1.919 179.607 177.584 0.173 0.000 1.154 140 A CA 0.428 52.618 52.037 0.254 0.000 0.753 140 A CB -1.179 17.997 19.000 0.295 0.000 0.826 140 A HN 2.111 nan 8.150 nan 0.000 0.469 141 G N -0.335 108.501 108.800 0.061 0.000 2.366 141 G HA2 -0.150 3.809 3.960 -0.002 0.000 0.299 141 G HA3 -0.150 3.809 3.960 -0.002 0.000 0.299 141 G C -0.001 174.856 174.900 -0.071 0.000 1.020 141 G CA 0.464 45.565 45.100 0.002 0.000 1.026 141 G HN 0.722 nan 8.290 nan 0.000 0.512 142 V N 0.792 120.622 119.914 -0.141 0.000 2.472 142 V HA 0.655 4.774 4.120 -0.002 0.000 0.290 142 V C 0.398 176.270 176.094 -0.371 0.000 1.037 142 V CA -0.853 61.242 62.300 -0.342 0.000 0.908 142 V CB 1.682 33.102 31.823 -0.670 0.000 0.985 142 V HN 0.538 nan 8.190 nan 0.000 0.454 143 L N 6.065 127.038 121.223 -0.417 0.000 2.307 143 L HA 0.649 4.988 4.340 -0.002 0.000 0.284 143 L C -0.910 175.782 176.870 -0.295 0.000 1.023 143 L CA 0.226 54.881 54.840 -0.308 0.000 0.810 143 L CB 1.026 42.857 42.059 -0.381 0.000 1.231 143 L HN 0.426 nan 8.230 nan 0.000 0.423 144 F N 2.296 122.261 119.950 0.024 0.000 2.425 144 F HA 0.527 5.053 4.527 -0.002 0.000 0.331 144 F C 0.898 176.870 175.800 0.287 0.000 1.085 144 F CA -0.343 57.685 58.000 0.048 0.000 1.028 144 F CB 1.607 40.355 39.000 -0.420 0.000 1.177 144 F HN 0.637 nan 8.300 nan 0.000 0.487 145 S N 0.143 116.054 115.700 0.353 0.000 2.572 145 S HA 0.081 4.550 4.470 -0.002 0.000 0.279 145 S C 1.100 175.976 174.600 0.460 0.000 1.341 145 S CA -0.167 58.132 58.200 0.166 0.000 1.043 145 S CB 1.175 64.149 63.200 -0.377 0.000 0.887 145 S HN 0.781 nan 8.310 nan 0.000 0.516 146 S N 2.105 118.105 115.700 0.500 0.000 2.428 146 S HA 0.057 4.526 4.470 -0.002 0.000 0.230 146 S C 0.799 175.611 174.600 0.354 0.000 1.014 146 S CA 0.063 58.436 58.200 0.289 0.000 0.957 146 S CB -0.338 62.839 63.200 -0.039 0.000 0.784 146 S HN 0.721 nan 8.310 nan 0.000 0.499 147 R N 0.396 121.035 120.500 0.232 0.000 2.950 147 R HA 0.651 4.990 4.340 -0.002 0.000 0.253 147 R C -0.162 176.004 176.300 -0.224 0.000 1.168 147 R CA -0.762 55.352 56.100 0.023 0.000 1.014 147 R CB 1.101 31.382 30.300 -0.032 0.000 1.228 147 R HN 0.467 nan 8.270 nan 0.000 0.487 148 M N -0.758 118.588 119.600 -0.424 0.000 2.727 148 M HA 0.690 5.169 4.480 -0.002 0.000 0.300 148 M C -0.190 175.825 176.300 -0.475 0.000 1.246 148 M CA -1.204 53.843 55.300 -0.423 0.000 0.835 148 M CB 1.990 34.185 32.600 -0.676 0.000 1.755 148 M HN 0.309 nan 8.290 nan 0.000 0.473 149 V N -0.718 118.898 119.914 -0.497 0.000 3.001 149 V HA 0.728 4.847 4.120 -0.002 0.000 0.314 149 V C -0.902 174.881 176.094 -0.518 0.000 1.099 149 V CA -0.798 61.164 62.300 -0.564 0.000 0.989 149 V CB 2.194 33.623 31.823 -0.657 0.000 1.040 149 V HN 0.912 nan 8.190 nan 0.000 0.434 150 I N 3.477 123.707 120.570 -0.568 0.000 2.382 150 I HA 0.699 4.868 4.170 -0.002 0.000 0.286 150 I C -0.154 175.813 176.117 -0.251 0.000 1.002 150 I CA -0.123 60.916 61.300 -0.436 0.000 1.135 150 I CB 1.765 39.384 38.000 -0.635 0.000 1.288 150 I HN 1.019 nan 8.210 nan 0.000 0.448 151 S N 3.256 118.870 115.700 -0.142 0.000 2.541 151 S HA 0.420 4.888 4.470 -0.002 0.000 0.271 151 S C -1.154 173.502 174.600 0.094 0.000 1.133 151 S CA -1.042 57.122 58.200 -0.060 0.000 0.876 151 S CB 2.272 65.360 63.200 -0.188 0.000 1.105 151 S HN 0.414 nan 8.310 nan 0.000 0.470 152 D N 1.302 121.790 120.400 0.148 0.000 2.458 152 D HA 0.435 5.074 4.640 -0.002 0.000 0.243 152 D C -0.968 175.480 176.300 0.246 0.000 1.146 152 D CA 0.670 54.767 54.000 0.160 0.000 0.877 152 D CB 0.278 41.151 40.800 0.122 0.000 1.176 152 D HN 0.494 nan 8.370 nan 0.000 0.461 153 F N 1.703 121.685 119.950 0.054 0.000 2.585 153 F HA 0.192 4.717 4.527 -0.002 0.000 0.319 153 F C -0.133 175.686 175.800 0.032 0.000 1.165 153 F CA -0.780 57.249 58.000 0.049 0.000 0.949 153 F CB 0.981 40.011 39.000 0.052 0.000 1.218 153 F HN 0.403 nan 8.300 nan 0.000 0.453 154 E N 4.024 123.760 120.200 -0.773 0.000 2.228 154 E HA -0.209 4.140 4.350 -0.002 0.000 0.213 154 E C 0.782 177.240 176.600 -0.236 0.000 1.282 154 E CA 0.805 56.852 56.400 -0.588 0.000 0.707 154 E CB -1.354 27.852 29.700 -0.823 0.000 1.150 154 E HN 1.366 nan 8.360 nan 0.000 0.362 155 G N -0.400 108.326 108.800 -0.124 0.000 2.386 155 G HA2 -0.105 3.854 3.960 -0.002 0.000 0.295 155 G HA3 -0.105 3.854 3.960 -0.002 0.000 0.295 155 G C 0.003 174.902 174.900 -0.001 0.000 0.979 155 G CA 1.171 46.248 45.100 -0.039 0.000 1.193 155 G HN 0.864 nan 8.290 nan 0.000 0.508 156 K N 0.149 120.570 120.400 0.035 0.000 2.582 156 K HA 0.721 5.040 4.320 -0.002 0.000 0.259 156 K C -3.196 173.460 176.600 0.092 0.000 0.973 156 K CA -0.876 55.448 56.287 0.063 0.000 0.880 156 K CB 1.403 33.937 32.500 0.056 0.000 1.310 156 K HN 0.123 nan 8.250 nan 0.000 0.443 157 P HA 0.191 nan 4.420 nan 0.000 0.260 157 P C -0.550 176.781 177.300 0.051 0.000 1.207 157 P CA 0.367 63.510 63.100 0.070 0.000 0.780 157 P CB 0.523 32.263 31.700 0.066 0.000 0.789 158 T N 4.542 119.127 114.554 0.052 0.000 2.792 158 T HA 0.386 4.735 4.350 -0.002 0.000 0.280 158 T C -0.260 174.412 174.700 -0.047 0.000 0.990 158 T CA -0.582 61.529 62.100 0.018 0.000 0.960 158 T CB 0.825 69.734 68.868 0.069 0.000 0.939 158 T HN 0.120 nan 8.240 nan 0.000 0.439 159 L N 5.744 126.940 121.223 -0.045 0.000 2.319 159 L HA 0.676 5.014 4.340 -0.002 0.000 0.280 159 L C -0.461 176.340 176.870 -0.114 0.000 1.099 159 L CA 0.213 54.969 54.840 -0.141 0.000 0.828 159 L CB -0.075 41.906 42.059 -0.130 0.000 1.150 159 L HN 0.725 nan 8.230 nan 0.000 0.442 160 M N 5.079 124.586 119.600 -0.154 0.000 2.575 160 M HA 0.757 5.236 4.480 -0.002 0.000 0.284 160 M C -1.072 175.235 176.300 0.011 0.000 1.253 160 M CA -0.875 54.386 55.300 -0.064 0.000 0.861 160 M CB 2.293 34.891 32.600 -0.004 0.000 1.733 160 M HN 0.594 nan 8.290 nan 0.000 0.462 161 M N 0.563 120.141 119.600 -0.038 0.000 2.569 161 M HA 0.835 5.314 4.480 -0.002 0.000 0.279 161 M C -1.379 174.712 176.300 -0.347 0.000 1.253 161 M CA -0.543 54.683 55.300 -0.124 0.000 0.867 161 M CB 2.430 34.940 32.600 -0.150 0.000 1.727 161 M HN 0.816 nan 8.290 nan 0.000 0.467 162 R N 1.421 121.560 120.500 -0.602 0.000 2.795 162 R HA 0.952 5.291 4.340 -0.002 0.000 0.275 162 R C -1.854 174.359 176.300 -0.144 0.000 0.981 162 R CA -0.982 54.822 56.100 -0.493 0.000 0.917 162 R CB 1.771 31.612 30.300 -0.766 0.000 1.202 162 R HN 0.992 nan 8.270 nan 0.000 0.469 163 L N -1.066 120.196 121.223 0.065 0.000 2.376 163 L HA 1.014 5.353 4.340 -0.002 0.000 0.258 163 L C -1.215 175.797 176.870 0.238 0.000 1.013 163 L CA -0.961 53.967 54.840 0.146 0.000 0.822 163 L CB 2.230 44.068 42.059 -0.368 0.000 1.388 163 L HN 0.939 nan 8.230 nan 0.000 0.413 164 A N 1.106 123.858 122.820 -0.113 0.000 2.475 164 A HA 0.717 5.036 4.320 -0.002 0.000 0.301 164 A C -1.324 176.086 177.584 -0.291 0.000 1.059 164 A CA -0.556 51.375 52.037 -0.176 0.000 0.710 164 A CB 1.439 20.041 19.000 -0.664 0.000 1.288 164 A HN 0.805 nan 8.150 nan 0.000 0.408 165 N N 1.544 119.954 118.700 -0.483 0.000 2.408 165 N HA 0.287 5.026 4.740 -0.002 0.000 0.257 165 N C 0.329 175.643 175.510 -0.327 0.000 1.064 165 N CA -0.340 52.426 53.050 -0.473 0.000 0.952 165 N CB 0.371 38.412 38.487 -0.744 0.000 1.093 165 N HN 0.549 nan 8.380 nan 0.000 0.490 166 L N 2.094 123.180 121.223 -0.229 0.000 2.610 166 L HA 0.142 4.481 4.340 -0.002 0.000 0.232 166 L C 0.689 177.483 176.870 -0.126 0.000 1.149 166 L CA 0.488 55.219 54.840 -0.182 0.000 0.872 166 L CB -0.094 41.877 42.059 -0.146 0.000 0.992 166 L HN 0.340 nan 8.230 nan 0.000 0.447 167 R N -0.584 119.856 120.500 -0.101 0.000 2.664 167 R HA 0.288 4.627 4.340 -0.002 0.000 0.286 167 R C 0.914 177.162 176.300 -0.086 0.000 0.967 167 R CA -0.844 55.218 56.100 -0.063 0.000 0.933 167 R CB 1.864 32.171 30.300 0.012 0.000 1.146 167 R HN -0.174 nan 8.270 nan 0.000 0.468 168 I N 1.251 121.775 120.570 -0.077 0.000 2.113 168 I HA -0.224 3.945 4.170 -0.002 0.000 0.242 168 I C 0.544 176.612 176.117 -0.080 0.000 1.064 168 I CA 1.667 62.920 61.300 -0.078 0.000 1.320 168 I CB -0.654 37.307 38.000 -0.064 0.000 1.028 168 I HN 0.631 nan 8.210 nan 0.000 0.406 169 E N 0.604 120.772 120.200 -0.053 0.000 2.418 169 E HA 0.316 4.665 4.350 -0.002 0.000 0.261 169 E C 0.128 176.655 176.600 -0.122 0.000 1.070 169 E CA 0.103 56.475 56.400 -0.046 0.000 0.931 169 E CB 0.449 30.149 29.700 0.000 0.000 0.954 169 E HN 0.344 nan 8.360 nan 0.000 0.439 170 A N 2.634 125.353 122.820 -0.168 0.000 2.256 170 A HA 0.673 4.992 4.320 -0.002 0.000 0.318 170 A C -0.395 176.982 177.584 -0.345 0.000 1.103 170 A CA -0.570 51.326 52.037 -0.235 0.000 0.860 170 A CB 0.609 19.531 19.000 -0.129 0.000 1.182 170 A HN 0.564 nan 8.150 nan 0.000 0.501 171 I N 1.272 121.709 120.570 -0.222 0.000 2.433 171 I HA 0.414 4.582 4.170 -0.002 0.000 0.292 171 I C -0.329 175.855 176.117 0.112 0.000 1.001 171 I CA -0.392 60.871 61.300 -0.062 0.000 1.119 171 I CB 1.572 39.668 38.000 0.160 0.000 1.289 171 I HN 0.634 nan 8.210 nan 0.000 0.438 172 I N 1.692 122.344 120.570 0.136 0.000 2.693 172 I HA 0.518 4.687 4.170 -0.002 0.000 0.303 172 I C 0.138 176.310 176.117 0.091 0.000 1.025 172 I CA -0.624 60.730 61.300 0.091 0.000 1.086 172 I CB 1.805 39.825 38.000 0.033 0.000 1.268 172 I HN 0.540 nan 8.210 nan 0.000 0.440 173 E N 1.263 121.486 120.200 0.038 0.000 2.450 173 E HA -0.243 4.106 4.350 -0.002 0.000 0.244 173 E C 0.273 176.896 176.600 0.039 0.000 1.226 173 E CA 0.956 57.371 56.400 0.024 0.000 0.720 173 E CB -1.531 28.177 29.700 0.013 0.000 1.254 173 E HN 0.833 nan 8.360 nan 0.000 0.399 174 A N 1.619 124.478 122.820 0.066 0.000 2.498 174 A HA 0.317 4.636 4.320 -0.002 0.000 0.239 174 A C 0.585 178.197 177.584 0.046 0.000 1.068 174 A CA 0.601 52.653 52.037 0.024 0.000 0.766 174 A CB 0.401 19.544 19.000 0.238 0.000 1.003 174 A HN 0.274 nan 8.150 nan 0.000 0.497 175 D N -0.579 119.771 120.400 -0.084 0.000 2.583 175 D HA 0.523 5.162 4.640 -0.002 0.000 0.248 175 D C -0.764 175.471 176.300 -0.109 0.000 1.209 175 D CA -0.046 53.983 54.000 0.049 0.000 0.848 175 D CB 1.140 41.953 40.800 0.023 0.000 1.431 175 D HN 1.055 nan 8.370 nan 0.000 0.436 176 V N -3.062 116.778 119.914 -0.123 0.000 3.078 176 V HA 0.720 4.839 4.120 -0.002 0.000 0.311 176 V C -1.296 174.658 176.094 -0.233 0.000 1.138 176 V CA -0.617 61.618 62.300 -0.107 0.000 1.007 176 V CB 2.316 33.972 31.823 -0.278 0.000 1.045 176 V HN 0.781 nan 8.190 nan 0.000 0.432 177 H N 2.586 121.671 119.070 0.025 0.000 2.667 177 H HA 0.537 5.092 4.556 -0.002 0.000 0.353 177 H C -1.309 174.046 175.328 0.044 0.000 1.072 177 H CA -0.555 55.519 56.048 0.043 0.000 1.214 177 H CB 2.471 32.273 29.762 0.068 0.000 1.600 177 H HN 0.575 nan 8.280 nan 0.000 0.527 178 L N 3.757 125.051 121.223 0.118 0.000 2.257 178 L HA 0.284 4.623 4.340 -0.002 0.000 0.290 178 L C -0.362 176.550 176.870 0.070 0.000 1.044 178 L CA -0.864 54.034 54.840 0.096 0.000 0.810 178 L CB 1.177 43.263 42.059 0.046 0.000 1.193 178 L HN 0.321 nan 8.230 nan 0.000 0.425 179 V N 5.042 124.976 119.914 0.034 0.000 2.305 179 V HA 0.186 4.304 4.120 -0.002 0.000 0.275 179 V C 0.051 176.016 176.094 -0.216 0.000 1.020 179 V CA -0.717 61.504 62.300 -0.131 0.000 0.811 179 V CB 1.332 32.966 31.823 -0.315 0.000 1.031 179 V HN 0.537 nan 8.190 nan 0.000 0.439 180 L N 5.982 127.104 121.223 -0.167 0.000 2.514 180 L HA 0.426 4.765 4.340 -0.002 0.000 0.280 180 L C -0.314 176.324 176.870 -0.386 0.000 1.223 180 L CA 1.018 55.627 54.840 -0.384 0.000 0.864 180 L CB 0.859 42.758 42.059 -0.267 0.000 1.118 180 L HN 0.388 nan 8.230 nan 0.000 0.494 181 V N 5.839 125.489 119.914 -0.440 0.000 2.577 181 V HA 0.741 4.860 4.120 -0.002 0.000 0.303 181 V C -0.434 175.545 176.094 -0.192 0.000 1.042 181 V CA -0.527 61.611 62.300 -0.271 0.000 0.872 181 V CB 1.607 33.283 31.823 -0.244 0.000 0.998 181 V HN 1.039 nan 8.190 nan 0.000 0.423 182 R N 2.360 122.814 120.500 -0.076 0.000 2.634 182 R HA 0.779 5.118 4.340 -0.002 0.000 0.263 182 R C -0.463 175.828 176.300 -0.014 0.000 1.060 182 R CA -0.280 55.795 56.100 -0.042 0.000 0.898 182 R CB 1.389 31.654 30.300 -0.057 0.000 1.253 182 R HN 0.725 nan 8.270 nan 0.000 0.461 183 S N 1.601 117.295 115.700 -0.010 0.000 2.533 183 S HA 0.285 4.754 4.470 -0.002 0.000 0.282 183 S C -0.301 174.225 174.600 -0.122 0.000 1.304 183 S CA 0.066 58.230 58.200 -0.060 0.000 1.063 183 S CB 0.186 63.374 63.200 -0.019 0.000 0.881 183 S HN 0.552 nan 8.310 nan 0.000 0.493 184 E N 1.612 121.630 120.200 -0.304 0.000 2.304 184 E HA 0.351 4.700 4.350 -0.002 0.000 0.277 184 E C -1.346 174.934 176.600 -0.535 0.000 0.898 184 E CA -0.785 55.407 56.400 -0.347 0.000 0.764 184 E CB 1.510 31.029 29.700 -0.301 0.000 1.216 184 E HN 0.518 nan 8.360 nan 0.000 0.419 185 I N 2.750 123.156 120.570 -0.272 0.000 2.618 185 I HA 0.038 4.207 4.170 -0.002 0.000 0.284 185 I C 1.182 177.207 176.117 -0.154 0.000 1.146 185 I CA 0.968 62.156 61.300 -0.186 0.000 1.425 185 I CB 0.349 38.307 38.000 -0.069 0.000 1.383 185 I HN 0.663 nan 8.210 nan 0.000 0.562 186 S N 4.595 120.286 115.700 -0.016 0.000 2.589 186 S HA 0.379 4.848 4.470 -0.002 0.000 0.265 186 S C 1.394 176.072 174.600 0.130 0.000 1.342 186 S CA 0.270 58.616 58.200 0.242 0.000 1.005 186 S CB 0.130 63.580 63.200 0.416 0.000 0.909 186 S HN 0.766 nan 8.310 nan 0.000 0.555 187 Q N -0.741 119.144 119.800 0.142 0.000 2.181 187 Q HA 0.327 4.666 4.340 -0.002 0.000 0.205 187 Q C 0.933 176.975 176.000 0.071 0.000 0.980 187 Q CA 2.449 58.306 55.803 0.089 0.000 0.862 187 Q CB -1.364 27.424 28.738 0.083 0.000 0.905 187 Q HN 1.630 nan 8.270 nan 0.000 0.429 188 E N -2.672 117.578 120.200 0.084 0.000 2.366 188 E HA 0.626 4.975 4.350 -0.002 0.000 0.278 188 E C 0.404 177.052 176.600 0.080 0.000 0.923 188 E CA -0.009 56.429 56.400 0.065 0.000 0.761 188 E CB 0.859 30.587 29.700 0.047 0.000 1.231 188 E HN 1.803 nan 8.360 nan 0.000 0.443 189 G N -1.474 107.364 108.800 0.064 0.000 2.627 189 G HA2 0.425 4.384 3.960 -0.002 0.000 0.214 189 G HA3 0.425 4.384 3.960 -0.002 0.000 0.214 189 G C 0.864 175.811 174.900 0.079 0.000 1.331 189 G CA 0.746 45.888 45.100 0.068 0.000 0.891 189 G HN 2.189 nan 8.290 nan 0.000 0.539 190 M N -0.528 119.124 119.600 0.087 0.000 1.855 190 M HA 0.853 5.332 4.480 -0.002 0.000 0.221 190 M C 1.584 177.946 176.300 0.103 0.000 1.275 190 M CA 0.443 55.790 55.300 0.077 0.000 0.937 190 M CB -0.598 32.040 32.600 0.063 0.000 1.279 190 M HN 2.438 nan 8.290 nan 0.000 0.490 191 V N 0.283 120.226 119.914 0.050 0.000 2.607 191 V HA 0.841 4.960 4.120 -0.002 0.000 0.289 191 V C -0.684 175.448 176.094 0.063 0.000 1.053 191 V CA -0.844 61.439 62.300 -0.028 0.000 0.996 191 V CB -0.151 31.639 31.823 -0.055 0.000 0.995 191 V HN 1.578 nan 8.190 nan 0.000 0.476 192 F N 1.328 121.285 119.950 0.012 0.000 2.601 192 F HA 0.800 5.327 4.527 -0.001 0.000 0.309 192 F C -0.277 175.532 175.800 0.016 0.000 1.089 192 F CA -1.597 56.408 58.000 0.008 0.000 0.940 192 F CB 1.583 40.586 39.000 0.005 0.000 1.273 192 F HN 0.478 nan 8.300 nan 0.000 0.450 193 R N 2.736 123.363 120.500 0.211 0.000 2.347 193 R HA 0.363 4.702 4.340 -0.002 0.000 0.304 193 R C -0.218 176.255 176.300 0.289 0.000 1.072 193 R CA -0.561 55.622 56.100 0.139 0.000 0.980 193 R CB 0.710 31.067 30.300 0.095 0.000 0.986 193 R HN 0.604 nan 8.270 nan 0.000 0.448 194 R N 2.609 123.224 120.500 0.191 0.000 2.368 194 R HA 0.179 4.518 4.340 -0.002 0.000 0.302 194 R C -0.761 175.590 176.300 0.085 0.000 1.002 194 R CA -0.610 55.614 56.100 0.208 0.000 0.929 194 R CB 0.847 31.224 30.300 0.128 0.000 1.073 194 R HN 0.458 nan 8.270 nan 0.000 0.464 195 F N 4.421 124.314 119.950 -0.095 0.000 2.462 195 F HA 0.138 4.664 4.527 -0.001 0.000 0.354 195 F C 0.141 175.848 175.800 -0.155 0.000 1.192 195 F CA -0.163 57.784 58.000 -0.088 0.000 1.173 195 F CB 0.050 39.010 39.000 -0.067 0.000 1.402 195 F HN 0.327 nan 8.300 nan 0.000 0.595 196 H N 3.705 122.740 119.070 -0.058 0.000 2.690 196 H HA 0.072 4.627 4.556 -0.002 0.000 0.289 196 H C -0.431 174.866 175.328 -0.052 0.000 1.089 196 H CA -0.350 55.692 56.048 -0.010 0.000 1.299 196 H CB 0.714 30.463 29.762 -0.022 0.000 1.405 196 H HN 0.440 nan 8.280 nan 0.000 0.463 197 D N 4.657 125.149 120.400 0.153 0.000 2.325 197 D HA 0.084 4.723 4.640 -0.002 0.000 0.251 197 D C -0.145 176.232 176.300 0.127 0.000 1.196 197 D CA -0.287 53.794 54.000 0.135 0.000 0.866 197 D CB 0.526 41.447 40.800 0.202 0.000 1.101 197 D HN 0.432 nan 8.370 nan 0.000 0.476 198 L N 3.147 124.405 121.223 0.058 0.000 2.305 198 L HA 0.251 4.590 4.340 -0.002 0.000 0.281 198 L C 1.005 177.963 176.870 0.147 0.000 1.085 198 L CA -0.672 54.169 54.840 0.002 0.000 0.813 198 L CB 1.078 42.919 42.059 -0.363 0.000 1.157 198 L HN 0.178 nan 8.230 nan 0.000 0.436 199 T N 4.873 119.589 114.554 0.270 0.000 2.853 199 T HA 0.325 4.674 4.350 -0.002 0.000 0.298 199 T C 0.203 175.046 174.700 0.239 0.000 0.978 199 T CA -0.007 62.226 62.100 0.221 0.000 1.152 199 T CB 0.104 69.076 68.868 0.174 0.000 0.914 199 T HN 0.282 nan 8.240 nan 0.000 0.539 200 L N 2.669 123.972 121.223 0.133 0.000 2.332 200 L HA 0.428 4.767 4.340 -0.002 0.000 0.269 200 L C 2.085 179.004 176.870 0.083 0.000 1.016 200 L CA -0.975 53.928 54.840 0.105 0.000 0.809 200 L CB 1.368 43.465 42.059 0.064 0.000 1.280 200 L HN 0.731 nan 8.230 nan 0.000 0.447 201 T N -2.039 112.561 114.554 0.077 0.000 2.985 201 T HA -0.079 4.270 4.350 -0.002 0.000 0.266 201 T C 0.855 175.616 174.700 0.101 0.000 1.076 201 T CA 0.576 62.725 62.100 0.082 0.000 1.135 201 T CB -0.004 68.910 68.868 0.078 0.000 0.890 201 T HN 0.558 nan 8.240 nan 0.000 0.480 202 R N 0.125 120.713 120.500 0.147 0.000 2.625 202 R HA 0.498 4.837 4.340 -0.002 0.000 0.286 202 R C 0.624 177.102 176.300 0.297 0.000 1.406 202 R CA -0.047 56.169 56.100 0.194 0.000 1.052 202 R CB 1.175 31.596 30.300 0.202 0.000 1.203 202 R HN 0.069 nan 8.270 nan 0.000 0.502 203 S N 2.314 118.117 115.700 0.172 0.000 2.377 203 S HA 0.192 4.661 4.470 -0.002 0.000 0.223 203 S C 0.726 175.461 174.600 0.225 0.000 1.030 203 S CA 0.694 58.964 58.200 0.116 0.000 0.970 203 S CB 0.223 63.420 63.200 -0.005 0.000 0.830 203 S HN 0.443 nan 8.310 nan 0.000 0.473 204 R N 1.163 121.755 120.500 0.153 0.000 2.643 204 R HA 0.533 4.872 4.340 -0.002 0.000 0.272 204 R C -1.030 175.246 176.300 -0.040 0.000 0.995 204 R CA -0.119 56.038 56.100 0.094 0.000 1.032 204 R CB 1.495 31.811 30.300 0.026 0.000 1.126 204 R HN 0.228 nan 8.270 nan 0.000 0.505 205 S N 2.113 117.726 115.700 -0.146 0.000 2.706 205 S HA 0.334 4.803 4.470 -0.002 0.000 0.270 205 S C -2.181 172.323 174.600 -0.159 0.000 1.163 205 S CA -1.306 56.686 58.200 -0.347 0.000 1.042 205 S CB 1.373 64.006 63.200 -0.946 0.000 1.079 205 S HN 0.264 nan 8.310 nan 0.000 0.474 206 P HA 0.098 nan 4.420 nan 0.000 0.219 206 P C 0.138 177.419 177.300 -0.031 0.000 1.146 206 P CA 0.826 63.893 63.100 -0.056 0.000 0.808 206 P CB 0.237 31.904 31.700 -0.056 0.000 0.779 207 I N -2.677 117.869 120.570 -0.040 0.000 2.918 207 I HA 0.465 4.634 4.170 -0.002 0.000 0.301 207 I C -1.909 174.259 176.117 0.085 0.000 1.312 207 I CA -1.301 60.008 61.300 0.015 0.000 1.007 207 I CB 2.436 40.427 38.000 -0.014 0.000 1.281 207 I HN -0.347 nan 8.210 nan 0.000 0.440 208 F N 5.346 125.259 119.950 -0.061 0.000 2.839 208 F HA 0.349 4.875 4.527 -0.002 0.000 0.344 208 F C -0.311 175.472 175.800 -0.029 0.000 1.242 208 F CA -0.364 57.616 58.000 -0.034 0.000 1.091 208 F CB 1.604 40.656 39.000 0.086 0.000 1.374 208 F HN 0.385 nan 8.300 nan 0.000 0.553 209 S N 4.198 119.636 115.700 -0.438 0.000 2.663 209 S HA 0.306 4.775 4.470 -0.002 0.000 0.247 209 S C 0.745 175.024 174.600 -0.534 0.000 1.074 209 S CA 0.081 57.997 58.200 -0.474 0.000 0.955 209 S CB 0.312 63.380 63.200 -0.220 0.000 0.901 209 S HN 0.529 nan 8.310 nan 0.000 0.505 210 L N 0.417 121.397 121.223 -0.404 0.000 3.277 210 L HA 0.552 4.891 4.340 -0.002 0.000 0.178 210 L C 0.747 177.539 176.870 -0.129 0.000 1.384 210 L CA -0.055 54.669 54.840 -0.193 0.000 1.254 210 L CB -0.441 41.684 42.059 0.109 0.000 1.593 210 L HN 0.278 nan 8.230 nan 0.000 0.748 211 S N -1.384 114.442 115.700 0.210 0.000 2.549 211 S HA 0.530 4.999 4.470 -0.002 0.000 0.280 211 S C -2.391 172.570 174.600 0.603 0.000 1.109 211 S CA -0.429 57.995 58.200 0.373 0.000 0.905 211 S CB 1.762 65.049 63.200 0.144 0.000 1.081 211 S HN 0.257 nan 8.310 nan 0.000 0.477 212 W N 3.763 125.234 121.300 0.286 0.000 2.756 212 W HA 0.473 5.132 4.660 -0.002 0.000 0.333 212 W C -1.331 175.161 176.519 -0.045 0.000 1.025 212 W CA -0.767 56.615 57.345 0.062 0.000 1.246 212 W CB 1.045 30.358 29.460 -0.245 0.000 1.358 212 W HN 0.539 nan 8.180 nan 0.000 0.444 213 T N 5.326 120.076 114.554 0.326 0.000 2.727 213 T HA 0.340 4.689 4.350 -0.002 0.000 0.298 213 T C 0.075 174.746 174.700 -0.049 0.000 0.942 213 T CA -0.215 61.888 62.100 0.005 0.000 0.997 213 T CB 0.853 69.718 68.868 -0.005 0.000 0.917 213 T HN 0.155 nan 8.240 nan 0.000 0.487 214 V N 6.254 125.968 119.914 -0.333 0.000 2.732 214 V HA 0.581 4.700 4.120 -0.002 0.000 0.297 214 V C 0.312 176.318 176.094 -0.146 0.000 1.060 214 V CA -0.379 61.717 62.300 -0.339 0.000 1.038 214 V CB 0.849 32.388 31.823 -0.473 0.000 1.003 214 V HN 0.903 nan 8.190 nan 0.000 0.481 215 M N 3.415 122.969 119.600 -0.077 0.000 2.365 215 M HA 0.516 4.995 4.480 -0.002 0.000 0.288 215 M C -1.315 175.002 176.300 0.029 0.000 1.152 215 M CA -0.755 54.514 55.300 -0.052 0.000 0.948 215 M CB 1.968 34.485 32.600 -0.139 0.000 1.729 215 M HN 0.734 nan 8.290 nan 0.000 0.487 216 H N 2.261 121.300 119.070 -0.052 0.000 2.685 216 H HA 0.635 5.190 4.556 -0.002 0.000 0.307 216 H C -2.977 172.356 175.328 0.007 0.000 1.017 216 H CA -1.292 54.750 56.048 -0.010 0.000 1.237 216 H CB 1.706 31.467 29.762 -0.001 0.000 1.409 216 H HN 0.370 nan 8.280 nan 0.000 0.488 217 P HA 0.058 nan 4.420 nan 0.000 0.271 217 P C -0.357 176.680 177.300 -0.437 0.000 1.216 217 P CA 0.088 63.048 63.100 -0.234 0.000 0.771 217 P CB 0.764 32.403 31.700 -0.101 0.000 0.864 218 I N 3.651 124.112 120.570 -0.181 0.000 2.282 218 I HA 0.193 4.362 4.170 -0.002 0.000 0.290 218 I C 0.630 176.791 176.117 0.073 0.000 1.090 218 I CA -0.240 61.031 61.300 -0.049 0.000 1.231 218 I CB 0.030 38.088 38.000 0.097 0.000 1.434 218 I HN 0.363 nan 8.210 nan 0.000 0.487 219 D N 2.910 123.282 120.400 -0.046 0.000 2.616 219 D HA 0.188 4.827 4.640 -0.002 0.000 0.260 219 D C 1.250 177.225 176.300 -0.542 0.000 1.158 219 D CA -0.549 53.312 54.000 -0.232 0.000 1.085 219 D CB 0.298 40.817 40.800 -0.469 0.000 1.222 219 D HN 0.406 nan 8.370 nan 0.000 0.626 220 H N -1.216 117.407 119.070 -0.745 0.000 2.457 220 H HA -0.110 4.445 4.556 -0.002 0.000 0.297 220 H C 0.910 175.843 175.328 -0.657 0.000 1.092 220 H CA 1.499 56.838 56.048 -1.182 0.000 1.309 220 H CB -0.709 28.540 29.762 -0.856 0.000 1.382 220 H HN 0.545 nan 8.280 nan 0.000 0.535 221 H N 0.726 119.653 119.070 -0.239 0.000 2.535 221 H HA 0.072 4.627 4.556 -0.002 0.000 0.273 221 H C 1.134 176.465 175.328 0.005 0.000 0.983 221 H CA 0.374 56.389 56.048 -0.056 0.000 1.238 221 H CB 0.381 30.129 29.762 -0.024 0.000 1.412 221 H HN 0.161 nan 8.280 nan 0.000 0.562 222 S N 1.327 117.095 115.700 0.113 0.000 2.549 222 S HA -0.010 4.459 4.470 -0.002 0.000 0.283 222 S C -1.461 173.243 174.600 0.174 0.000 1.320 222 S CA -1.400 56.935 58.200 0.224 0.000 1.058 222 S CB 0.779 64.154 63.200 0.292 0.000 0.882 222 S HN 0.033 nan 8.310 nan 0.000 0.498 223 P HA -0.096 nan 4.420 nan 0.000 0.216 223 P C 0.944 178.258 177.300 0.023 0.000 1.150 223 P CA 1.211 64.233 63.100 -0.131 0.000 0.843 223 P CB -0.181 31.281 31.700 -0.397 0.000 0.787 224 I N -5.860 114.795 120.570 0.142 0.000 3.858 224 I HA 0.199 4.368 4.170 -0.002 0.000 0.325 224 I C 0.024 176.265 176.117 0.207 0.000 1.403 224 I CA -0.755 60.654 61.300 0.181 0.000 1.169 224 I CB -0.888 37.250 38.000 0.229 0.000 1.077 224 I HN -0.230 nan 8.210 nan 0.000 0.403 225 Y N 2.942 123.298 120.300 0.092 0.000 2.537 225 Y HA 0.446 4.995 4.550 -0.002 0.000 0.339 225 Y C 1.402 177.343 175.900 0.068 0.000 1.066 225 Y CA 0.818 58.963 58.100 0.075 0.000 1.357 225 Y CB 0.482 38.974 38.460 0.054 0.000 1.175 225 Y HN 0.493 nan 8.280 nan 0.000 0.525 226 G N 3.927 112.447 108.800 -0.466 0.000 2.253 226 G HA2 -0.345 3.614 3.960 -0.002 0.000 0.251 226 G HA3 -0.345 3.614 3.960 -0.002 0.000 0.251 226 G C 0.252 175.093 174.900 -0.098 0.000 0.998 226 G CA 0.226 45.126 45.100 -0.334 0.000 0.621 226 G HN 0.634 nan 8.290 nan 0.000 0.524 227 E N 1.997 122.201 120.200 0.006 0.000 2.502 227 E HA 0.463 4.812 4.350 -0.002 0.000 0.261 227 E C 1.209 177.873 176.600 0.107 0.000 0.974 227 E CA 1.019 57.464 56.400 0.075 0.000 0.936 227 E CB 0.455 30.243 29.700 0.147 0.000 0.926 227 E HN 0.644 nan 8.360 nan 0.000 0.459 228 T N -0.155 114.404 114.554 0.009 0.000 2.870 228 T HA 0.214 4.563 4.350 -0.002 0.000 0.277 228 T C 0.995 175.586 174.700 -0.182 0.000 1.000 228 T CA -0.483 61.495 62.100 -0.203 0.000 0.982 228 T CB 1.129 69.842 68.868 -0.258 0.000 1.249 228 T HN 0.468 nan 8.240 nan 0.000 0.589 229 D N 0.408 120.460 120.400 -0.580 0.000 2.087 229 D HA -0.211 4.428 4.640 -0.002 0.000 0.192 229 D C 2.275 178.529 176.300 -0.076 0.000 0.993 229 D CA 2.333 56.201 54.000 -0.221 0.000 0.828 229 D CB -0.560 39.997 40.800 -0.405 0.000 0.968 229 D HN 0.831 nan 8.370 nan 0.000 0.448 230 E N 0.148 120.258 120.200 -0.149 0.000 2.035 230 E HA -0.282 4.067 4.350 -0.002 0.000 0.204 230 E C 2.113 178.674 176.600 -0.064 0.000 1.025 230 E CA 3.124 59.464 56.400 -0.100 0.000 0.835 230 E CB -2.085 27.547 29.700 -0.113 0.000 0.764 230 E HN 0.646 nan 8.360 nan 0.000 0.457 231 T N -0.763 113.758 114.554 -0.055 0.000 2.778 231 T HA -0.094 4.254 4.350 -0.002 0.000 0.269 231 T C 2.155 176.856 174.700 0.000 0.000 1.050 231 T CA 1.504 63.587 62.100 -0.028 0.000 1.137 231 T CB -0.326 68.532 68.868 -0.017 0.000 0.860 231 T HN 0.337 nan 8.240 nan 0.000 0.468 232 L N -0.088 121.163 121.223 0.048 0.000 2.023 232 L HA -0.008 4.331 4.340 -0.002 0.000 0.205 232 L C 3.423 180.311 176.870 0.031 0.000 1.073 232 L CA 1.176 56.075 54.840 0.099 0.000 0.745 232 L CB -0.372 41.836 42.059 0.249 0.000 0.900 232 L HN 0.160 nan 8.230 nan 0.000 0.435 233 R N 0.404 120.908 120.500 0.007 0.000 2.112 233 R HA -0.188 4.151 4.340 -0.002 0.000 0.242 233 R C 1.909 178.069 176.300 -0.232 0.000 1.137 233 R CA 1.686 57.740 56.100 -0.077 0.000 0.944 233 R CB -1.159 29.099 30.300 -0.070 0.000 0.857 233 R HN 0.510 nan 8.270 nan 0.000 0.435 234 N N 0.672 119.264 118.700 -0.180 0.000 2.166 234 N HA -0.111 4.628 4.740 -0.002 0.000 0.186 234 N C 1.630 177.041 175.510 -0.165 0.000 1.019 234 N CA 1.675 54.597 53.050 -0.213 0.000 0.856 234 N CB -0.456 37.969 38.487 -0.103 0.000 0.993 234 N HN 0.274 nan 8.380 nan 0.000 0.426 235 S N -0.345 115.312 115.700 -0.072 0.000 2.603 235 S HA -0.049 4.420 4.470 -0.002 0.000 0.229 235 S C -0.030 174.606 174.600 0.060 0.000 0.972 235 S CA 0.058 58.258 58.200 -0.001 0.000 0.935 235 S CB -0.710 62.488 63.200 -0.003 0.000 0.769 235 S HN 0.409 nan 8.310 nan 0.000 0.536 236 H N 0.986 120.046 119.070 -0.016 0.000 2.713 236 H HA -0.134 4.421 4.556 -0.002 0.000 0.311 236 H C -0.408 174.891 175.328 -0.047 0.000 1.175 236 H CA 0.623 56.659 56.048 -0.020 0.000 1.143 236 H CB -2.202 27.546 29.762 -0.023 0.000 1.434 236 H HN 0.412 nan 8.280 nan 0.000 0.418 237 S N 0.931 116.635 115.700 0.007 0.000 2.548 237 S HA 0.291 4.760 4.470 -0.002 0.000 0.277 237 S C 0.617 175.116 174.600 -0.169 0.000 1.315 237 S CA -0.620 57.501 58.200 -0.132 0.000 1.050 237 S CB 1.524 64.617 63.200 -0.180 0.000 0.918 237 S HN 0.336 nan 8.310 nan 0.000 0.497 238 E N 0.868 120.877 120.200 -0.319 0.000 2.359 238 E HA 0.583 4.932 4.350 -0.002 0.000 0.266 238 E C -1.400 174.877 176.600 -0.538 0.000 0.920 238 E CA -0.684 55.581 56.400 -0.225 0.000 0.788 238 E CB 1.403 31.049 29.700 -0.089 0.000 1.279 238 E HN 0.425 nan 8.360 nan 0.000 0.438 239 F N 0.852 120.804 119.950 0.004 0.000 2.563 239 F HA 0.507 5.033 4.527 -0.001 0.000 0.316 239 F C -0.658 175.135 175.800 -0.013 0.000 1.076 239 F CA -1.037 56.964 58.000 0.002 0.000 0.921 239 F CB 1.370 40.407 39.000 0.062 0.000 1.209 239 F HN 0.183 nan 8.300 nan 0.000 0.462 240 L N 2.946 124.238 121.223 0.115 0.000 2.406 240 L HA 0.731 5.070 4.340 -0.002 0.000 0.272 240 L C -1.480 175.431 176.870 0.068 0.000 0.980 240 L CA -0.585 54.260 54.840 0.008 0.000 0.831 240 L CB 1.809 43.828 42.059 -0.066 0.000 1.253 240 L HN 0.388 nan 8.230 nan 0.000 0.406 241 V N 6.555 126.499 119.914 0.050 0.000 2.383 241 V HA 0.381 4.500 4.120 -0.002 0.000 0.275 241 V C -0.038 176.164 176.094 0.179 0.000 1.036 241 V CA -0.320 62.072 62.300 0.154 0.000 0.889 241 V CB 1.183 33.161 31.823 0.257 0.000 0.985 241 V HN 0.578 nan 8.190 nan 0.000 0.459 242 L N 6.438 127.806 121.223 0.243 0.000 2.301 242 L HA 0.516 4.855 4.340 -0.002 0.000 0.278 242 L C -0.585 176.506 176.870 0.368 0.000 1.022 242 L CA -0.124 54.877 54.840 0.269 0.000 0.854 242 L CB 0.748 42.903 42.059 0.160 0.000 1.226 242 L HN 0.558 nan 8.230 nan 0.000 0.429 243 F N 3.415 123.545 119.950 0.300 0.000 2.421 243 F HA 0.739 5.265 4.527 -0.002 0.000 0.337 243 F C 0.188 176.155 175.800 0.278 0.000 1.105 243 F CA -0.104 58.050 58.000 0.256 0.000 1.049 243 F CB 1.599 40.737 39.000 0.229 0.000 1.139 243 F HN 0.478 nan 8.300 nan 0.000 0.479 244 T N 1.981 116.119 114.554 -0.693 0.000 2.868 244 T HA 0.891 5.240 4.350 -0.002 0.000 0.306 244 T C -0.616 173.736 174.700 -0.579 0.000 1.224 244 T CA -0.496 61.404 62.100 -0.334 0.000 1.012 244 T CB 1.335 70.189 68.868 -0.024 0.000 1.221 244 T HN 1.289 nan 8.240 nan 0.000 0.499 245 G N 0.137 108.871 108.800 -0.110 0.000 2.338 245 G HA2 0.391 4.350 3.960 -0.002 0.000 0.295 245 G HA3 0.391 4.350 3.960 -0.002 0.000 0.295 245 G C -1.959 173.081 174.900 0.234 0.000 1.461 245 G CA -0.885 44.238 45.100 0.038 0.000 0.817 245 G HN 1.093 nan 8.290 nan 0.000 0.556 246 H N 1.139 120.296 119.070 0.145 0.000 2.690 246 H HA 0.327 4.882 4.556 -0.002 0.000 0.289 246 H C -0.515 174.929 175.328 0.194 0.000 1.089 246 H CA -0.273 55.879 56.048 0.173 0.000 1.299 246 H CB 0.289 30.122 29.762 0.118 0.000 1.405 246 H HN 0.472 nan 8.280 nan 0.000 0.463 247 H N 4.164 123.293 119.070 0.097 0.000 2.848 247 H HA -0.057 4.498 4.556 -0.002 0.000 0.317 247 H C 1.166 176.552 175.328 0.096 0.000 1.046 247 H CA 0.559 56.687 56.048 0.132 0.000 1.470 247 H CB 0.792 30.664 29.762 0.184 0.000 1.483 247 H HN 0.820 nan 8.280 nan 0.000 0.548 248 E N 3.508 123.804 120.200 0.162 0.000 2.110 248 E HA -0.155 4.194 4.350 -0.002 0.000 0.193 248 E C 1.788 178.462 176.600 0.123 0.000 0.988 248 E CA 0.942 57.441 56.400 0.164 0.000 0.804 248 E CB 0.223 29.950 29.700 0.046 0.000 0.745 248 E HN 0.778 nan 8.360 nan 0.000 0.458 249 A N 0.443 123.341 122.820 0.131 0.000 1.858 249 A HA -0.157 4.162 4.320 -0.002 0.000 0.216 249 A C 1.810 179.240 177.584 -0.257 0.000 1.190 249 A CA 1.383 53.306 52.037 -0.189 0.000 0.617 249 A CB -0.860 17.811 19.000 -0.549 0.000 0.827 249 A HN 0.361 nan 8.150 nan 0.000 0.443 250 F N -1.106 118.869 119.950 0.042 0.000 2.743 250 F HA 0.397 4.923 4.527 -0.002 0.000 0.297 250 F C 1.520 177.325 175.800 0.009 0.000 1.131 250 F CA 0.527 58.517 58.000 -0.018 0.000 1.426 250 F CB 0.009 38.960 39.000 -0.082 0.000 1.116 250 F HN 0.323 nan 8.300 nan 0.000 0.583 251 A N 1.192 124.111 122.820 0.165 0.000 2.667 251 A HA -0.231 4.088 4.320 -0.002 0.000 0.298 251 A C 0.129 177.715 177.584 0.004 0.000 1.483 251 A CA 1.240 53.386 52.037 0.182 0.000 0.738 251 A CB -2.045 17.072 19.000 0.195 0.000 1.067 251 A HN 0.596 nan 8.150 nan 0.000 0.451 252 Q N -0.980 118.574 119.800 -0.410 0.000 2.756 252 Q HA 0.439 4.777 4.340 -0.002 0.000 0.295 252 Q C -1.172 174.614 176.000 -0.355 0.000 0.903 252 Q CA -0.947 54.690 55.803 -0.276 0.000 0.768 252 Q CB 0.814 29.553 28.738 0.002 0.000 1.472 252 Q HN 0.522 nan 8.270 nan 0.000 0.416 253 N N 0.204 118.853 118.700 -0.085 0.000 2.513 253 N HA 0.534 5.272 4.740 -0.002 0.000 0.274 253 N C -0.908 174.685 175.510 0.139 0.000 1.189 253 N CA 0.064 53.152 53.050 0.063 0.000 0.975 253 N CB 1.548 40.111 38.487 0.126 0.000 1.157 253 N HN 0.426 nan 8.380 nan 0.000 0.465 254 V N -1.301 118.753 119.914 0.234 0.000 3.147 254 V HA 0.678 4.797 4.120 -0.002 0.000 0.306 254 V C -0.751 175.566 176.094 0.372 0.000 1.209 254 V CA -0.893 61.559 62.300 0.253 0.000 1.023 254 V CB 2.298 34.313 31.823 0.322 0.000 1.059 254 V HN 0.915 nan 8.190 nan 0.000 0.435 255 H N 1.121 120.357 119.070 0.276 0.000 2.942 255 H HA 0.960 5.515 4.556 -0.002 0.000 0.316 255 H C -0.832 174.721 175.328 0.375 0.000 1.323 255 H CA -0.755 55.506 56.048 0.355 0.000 1.144 255 H CB 1.833 31.727 29.762 0.219 0.000 1.866 255 H HN 1.681 nan 8.280 nan 0.000 0.545 256 A N 1.375 124.544 122.820 0.581 0.000 2.565 256 A HA 0.546 4.865 4.320 -0.002 0.000 0.298 256 A C -1.127 176.775 177.584 0.529 0.000 1.062 256 A CA -0.883 51.455 52.037 0.502 0.000 0.723 256 A CB 1.651 20.962 19.000 0.518 0.000 1.282 256 A HN 0.677 nan 8.150 nan 0.000 0.400 257 R N 1.290 121.945 120.500 0.259 0.000 2.832 257 R HA 0.798 5.137 4.340 -0.002 0.000 0.271 257 R C -0.927 175.134 176.300 -0.398 0.000 0.996 257 R CA -0.820 55.280 56.100 -0.000 0.000 0.977 257 R CB 2.082 32.399 30.300 0.029 0.000 1.168 257 R HN 0.852 nan 8.270 nan 0.000 0.482 258 H N -0.615 118.027 119.070 -0.713 0.000 3.042 258 H HA 0.569 5.124 4.556 -0.002 0.000 0.346 258 H C -1.890 173.076 175.328 -0.602 0.000 1.294 258 H CA -0.558 54.983 56.048 -0.846 0.000 1.141 258 H CB 2.514 31.357 29.762 -1.531 0.000 1.872 258 H HN 0.750 nan 8.280 nan 0.000 0.541 259 A N 2.990 125.188 122.820 -1.036 0.000 2.414 259 A HA 0.648 4.967 4.320 -0.002 0.000 0.306 259 A C -2.017 175.109 177.584 -0.762 0.000 1.054 259 A CA -0.489 51.153 52.037 -0.659 0.000 0.724 259 A CB 1.324 20.107 19.000 -0.362 0.000 1.267 259 A HN 0.528 nan 8.150 nan 0.000 0.418 260 Y N 0.444 120.716 120.300 -0.048 0.000 2.562 260 Y HA 0.676 5.225 4.550 -0.002 0.000 0.343 260 Y C 0.842 176.807 175.900 0.108 0.000 1.025 260 Y CA -0.264 57.857 58.100 0.036 0.000 1.082 260 Y CB 2.525 41.032 38.460 0.077 0.000 1.264 260 Y HN 0.882 nan 8.280 nan 0.000 0.478 261 S N -1.223 114.641 115.700 0.274 0.000 2.709 261 S HA 0.327 4.796 4.470 -0.002 0.000 0.302 261 S C 0.312 175.042 174.600 0.216 0.000 1.127 261 S CA -0.759 57.567 58.200 0.211 0.000 0.905 261 S CB 0.915 64.187 63.200 0.121 0.000 1.151 261 S HN 0.845 nan 8.310 nan 0.000 0.510 262 C N 1.054 120.476 119.300 0.203 0.000 2.413 262 C HA -0.043 4.416 4.460 -0.002 0.000 0.277 262 C C 2.160 177.251 174.990 0.168 0.000 1.265 262 C CA 0.938 60.081 59.018 0.209 0.000 1.752 262 C CB -1.462 26.389 27.740 0.185 0.000 1.998 262 C HN 0.879 nan 8.230 nan 0.000 0.489 263 D N 1.043 121.519 120.400 0.126 0.000 2.144 263 D HA -0.129 4.510 4.640 -0.002 0.000 0.199 263 D C 1.904 178.256 176.300 0.087 0.000 0.984 263 D CA 1.267 55.329 54.000 0.102 0.000 0.834 263 D CB -0.503 40.344 40.800 0.078 0.000 0.955 263 D HN 0.556 nan 8.370 nan 0.000 0.465 264 E N 0.385 120.636 120.200 0.085 0.000 2.110 264 E HA -0.025 4.324 4.350 -0.002 0.000 0.193 264 E C 0.596 177.161 176.600 -0.058 0.000 0.988 264 E CA 0.201 56.633 56.400 0.052 0.000 0.804 264 E CB -0.032 29.750 29.700 0.137 0.000 0.745 264 E HN 0.321 nan 8.360 nan 0.000 0.458 265 I N 1.966 122.463 120.570 -0.122 0.000 2.578 265 I HA -0.067 4.102 4.170 -0.002 0.000 0.286 265 I C -0.277 175.663 176.117 -0.295 0.000 1.126 265 I CA -0.104 60.986 61.300 -0.351 0.000 1.380 265 I CB 0.175 37.841 38.000 -0.556 0.000 1.408 265 I HN -0.016 nan 8.210 nan 0.000 0.532 266 I N 7.035 127.415 120.570 -0.316 0.000 2.322 266 I HA 0.093 4.262 4.170 -0.002 0.000 0.292 266 I C -0.456 175.492 176.117 -0.283 0.000 1.060 266 I CA 0.062 61.241 61.300 -0.202 0.000 1.309 266 I CB 0.085 37.951 38.000 -0.222 0.000 1.415 266 I HN 0.346 nan 8.210 nan 0.000 0.492 267 W N 6.262 127.450 121.300 -0.186 0.000 2.311 267 W HA 0.494 5.153 4.660 -0.002 0.000 0.310 267 W C 1.338 177.726 176.519 -0.218 0.000 1.274 267 W CA -0.012 57.223 57.345 -0.182 0.000 1.215 267 W CB 0.593 29.974 29.460 -0.131 0.000 1.227 267 W HN 0.806 nan 8.180 nan 0.000 0.523 268 G N 1.933 110.681 108.800 -0.086 0.000 2.136 268 G HA2 -0.174 3.785 3.960 -0.002 0.000 0.242 268 G HA3 -0.174 3.785 3.960 -0.002 0.000 0.242 268 G C 0.455 175.051 174.900 -0.506 0.000 0.989 268 G CA -0.349 44.619 45.100 -0.220 0.000 0.682 268 G HN 0.977 nan 8.290 nan 0.000 0.522 269 G N -0.738 107.758 108.800 -0.507 0.000 2.467 269 G HA2 0.564 4.523 3.960 -0.002 0.000 0.257 269 G HA3 0.564 4.523 3.960 -0.002 0.000 0.257 269 G C -0.593 173.827 174.900 -0.801 0.000 1.227 269 G CA -0.310 44.450 45.100 -0.566 0.000 0.835 269 G HN 0.610 nan 8.290 nan 0.000 0.556 270 H N 0.094 119.014 119.070 -0.250 0.000 2.744 270 H HA 0.287 4.842 4.556 -0.002 0.000 0.339 270 H C -0.572 174.628 175.328 -0.213 0.000 1.004 270 H CA -0.643 55.290 56.048 -0.191 0.000 1.257 270 H CB 1.322 31.055 29.762 -0.048 0.000 1.552 270 H HN 0.417 nan 8.280 nan 0.000 0.522 271 F N 1.574 121.540 119.950 0.028 0.000 2.589 271 F HA 0.079 4.605 4.527 -0.002 0.000 0.352 271 F C 0.619 176.429 175.800 0.016 0.000 1.168 271 F CA -0.006 57.974 58.000 -0.033 0.000 1.353 271 F CB 0.497 39.437 39.000 -0.101 0.000 1.116 271 F HN 0.208 nan 8.300 nan 0.000 0.608 272 V N 2.164 122.201 119.914 0.204 0.000 2.472 272 V HA 0.077 4.196 4.120 -0.002 0.000 0.290 272 V C -0.385 175.774 176.094 0.107 0.000 1.037 272 V CA -0.835 61.541 62.300 0.127 0.000 0.908 272 V CB 1.596 33.475 31.823 0.093 0.000 0.985 272 V HN 0.593 nan 8.190 nan 0.000 0.454 273 D N 3.005 123.468 120.400 0.106 0.000 2.520 273 D HA -0.019 4.620 4.640 -0.002 0.000 0.243 273 D C 0.947 177.280 176.300 0.055 0.000 1.160 273 D CA 0.314 54.383 54.000 0.115 0.000 0.877 273 D CB 1.258 42.147 40.800 0.148 0.000 1.150 273 D HN 0.407 nan 8.370 nan 0.000 0.494 274 V N 1.809 121.691 119.914 -0.052 0.000 3.623 274 V HA 0.282 4.401 4.120 -0.002 0.000 0.271 274 V C 0.410 176.319 176.094 -0.309 0.000 1.248 274 V CA -0.120 62.064 62.300 -0.194 0.000 1.156 274 V CB -1.232 30.415 31.823 -0.294 0.000 0.870 274 V HN 0.255 nan 8.190 nan 0.000 0.453 275 F N 1.209 121.183 119.950 0.039 0.000 2.410 275 F HA 0.674 5.200 4.527 -0.002 0.000 0.349 275 F C 0.698 176.510 175.800 0.019 0.000 1.117 275 F CA -0.178 57.837 58.000 0.024 0.000 1.104 275 F CB 1.704 40.717 39.000 0.022 0.000 1.122 275 F HN -0.079 nan 8.300 nan 0.000 0.483 276 T N 1.299 115.964 114.554 0.184 0.000 2.900 276 T HA 0.362 4.711 4.350 -0.002 0.000 0.295 276 T C -0.445 174.309 174.700 0.089 0.000 1.044 276 T CA -0.838 61.323 62.100 0.103 0.000 0.995 276 T CB 1.674 70.574 68.868 0.053 0.000 1.072 276 T HN 0.347 nan 8.240 nan 0.000 0.473 277 T N 3.139 117.730 114.554 0.061 0.000 2.771 277 T HA 0.463 4.812 4.350 -0.002 0.000 0.291 277 T C 0.469 175.187 174.700 0.030 0.000 0.954 277 T CA -0.536 61.590 62.100 0.043 0.000 1.045 277 T CB 0.300 69.188 68.868 0.032 0.000 0.917 277 T HN 0.305 nan 8.240 nan 0.000 0.484 278 L N 4.729 125.967 121.223 0.025 0.000 2.472 278 L HA 0.205 4.544 4.340 -0.002 0.000 0.260 278 L C -1.091 175.786 176.870 0.012 0.000 1.209 278 L CA -2.009 52.841 54.840 0.017 0.000 0.817 278 L CB 0.765 42.832 42.059 0.013 0.000 1.106 278 L HN 0.431 nan 8.230 nan 0.000 0.479 279 P HA -0.134 nan 4.420 nan 0.000 0.217 279 P C 0.547 177.850 177.300 0.005 0.000 1.150 279 P CA 1.018 64.123 63.100 0.007 0.000 0.832 279 P CB 0.090 31.793 31.700 0.005 0.000 0.787 280 D N -1.443 118.959 120.400 0.005 0.000 2.263 280 D HA -0.047 4.592 4.640 -0.002 0.000 0.208 280 D C 1.778 178.080 176.300 0.003 0.000 0.971 280 D CA 1.632 55.634 54.000 0.003 0.000 0.867 280 D CB -0.812 39.989 40.800 0.002 0.000 0.929 280 D HN 0.275 nan 8.370 nan 0.000 0.492 281 G N 0.654 109.457 108.800 0.006 0.000 2.213 281 G HA2 -0.301 3.658 3.960 -0.002 0.000 0.236 281 G HA3 -0.301 3.658 3.960 -0.002 0.000 0.236 281 G C 0.315 175.218 174.900 0.006 0.000 0.991 281 G CA 0.035 45.139 45.100 0.006 0.000 0.629 281 G HN 0.544 nan 8.290 nan 0.000 0.517 282 R N 0.545 121.048 120.500 0.006 0.000 2.594 282 R HA 0.642 4.981 4.340 -0.002 0.000 0.272 282 R C 0.493 176.801 176.300 0.014 0.000 1.074 282 R CA -0.406 55.697 56.100 0.005 0.000 1.105 282 R CB 0.990 31.291 30.300 0.002 0.000 1.008 282 R HN 0.346 nan 8.270 nan 0.000 0.472 283 R N 0.788 121.297 120.500 0.015 0.000 2.577 283 R HA 0.534 4.873 4.340 -0.002 0.000 0.269 283 R C -0.940 175.394 176.300 0.056 0.000 1.084 283 R CA 0.102 56.224 56.100 0.036 0.000 1.163 283 R CB 1.119 31.432 30.300 0.021 0.000 1.100 283 R HN 0.841 nan 8.270 nan 0.000 0.547 284 A N 2.080 124.962 122.820 0.104 0.000 2.599 284 A HA 0.452 4.771 4.320 -0.002 0.000 0.290 284 A C -2.035 175.648 177.584 0.164 0.000 1.101 284 A CA -0.764 51.335 52.037 0.103 0.000 0.674 284 A CB 1.276 20.305 19.000 0.048 0.000 1.277 284 A HN 0.554 nan 8.150 nan 0.000 0.419 285 L N 0.688 121.956 121.223 0.074 0.000 2.296 285 L HA 0.755 5.094 4.340 -0.002 0.000 0.286 285 L C -1.044 175.762 176.870 -0.107 0.000 1.023 285 L CA -0.022 54.777 54.840 -0.068 0.000 0.812 285 L CB 1.506 43.493 42.059 -0.120 0.000 1.223 285 L HN 0.638 nan 8.230 nan 0.000 0.421 286 D N 4.458 124.773 120.400 -0.141 0.000 2.477 286 D HA 0.212 4.851 4.640 -0.002 0.000 0.239 286 D C 0.627 176.868 176.300 -0.098 0.000 1.102 286 D CA -0.160 53.788 54.000 -0.086 0.000 0.901 286 D CB 0.555 41.331 40.800 -0.039 0.000 1.026 286 D HN 0.671 nan 8.370 nan 0.000 0.515 287 L N 2.579 123.735 121.223 -0.111 0.000 2.700 287 L HA 0.117 4.455 4.340 -0.002 0.000 0.240 287 L C 2.097 178.952 176.870 -0.024 0.000 1.162 287 L CA 0.463 55.234 54.840 -0.115 0.000 0.874 287 L CB -0.046 41.899 42.059 -0.189 0.000 1.001 287 L HN 0.471 nan 8.230 nan 0.000 0.447 288 G N -0.019 108.780 108.800 -0.002 0.000 2.464 288 G HA2 -0.136 3.823 3.960 -0.002 0.000 0.217 288 G HA3 -0.136 3.823 3.960 -0.002 0.000 0.217 288 G C 1.541 176.481 174.900 0.066 0.000 1.138 288 G CA 0.010 45.134 45.100 0.040 0.000 0.793 288 G HN 0.352 nan 8.290 nan 0.000 0.539 289 K N -0.331 120.097 120.400 0.047 0.000 2.374 289 K HA 0.237 4.556 4.320 -0.002 0.000 0.196 289 K C 1.503 178.135 176.600 0.054 0.000 1.023 289 K CA -0.585 55.735 56.287 0.055 0.000 1.103 289 K CB 0.045 32.566 32.500 0.033 0.000 0.848 289 K HN 0.201 nan 8.250 nan 0.000 0.528 290 F N 1.929 121.783 119.950 -0.160 0.000 2.120 290 F HA -0.244 4.282 4.527 -0.002 0.000 0.300 290 F C 1.710 177.342 175.800 -0.281 0.000 1.095 290 F CA 1.742 59.556 58.000 -0.310 0.000 1.249 290 F CB 0.102 38.805 39.000 -0.495 0.000 0.995 290 F HN 0.212 nan 8.300 nan 0.000 0.480 291 H N -0.502 118.602 119.070 0.056 0.000 2.551 291 H HA 0.229 4.784 4.556 -0.002 0.000 0.271 291 H C 0.047 175.417 175.328 0.071 0.000 0.984 291 H CA -0.078 55.986 56.048 0.028 0.000 1.164 291 H CB -0.338 29.480 29.762 0.094 0.000 1.437 291 H HN 0.336 nan 8.280 nan 0.000 0.550 292 E N 1.451 121.740 120.200 0.148 0.000 2.290 292 E HA 0.274 4.623 4.350 -0.002 0.000 0.277 292 E C -0.271 176.382 176.600 0.088 0.000 1.035 292 E CA -0.095 56.372 56.400 0.111 0.000 0.873 292 E CB 1.284 31.037 29.700 0.089 0.000 1.029 292 E HN 0.209 nan 8.360 nan 0.000 0.419 293 I N 2.875 123.455 120.570 0.016 0.000 2.410 293 I HA 0.277 4.446 4.170 -0.002 0.000 0.286 293 I C -0.093 176.001 176.117 -0.039 0.000 1.009 293 I CA -0.733 60.508 61.300 -0.098 0.000 1.111 293 I CB 1.684 39.537 38.000 -0.245 0.000 1.262 293 I HN 0.496 nan 8.210 nan 0.000 0.443 294 A N 6.338 129.160 122.820 0.003 0.000 2.440 294 A HA 0.446 4.765 4.320 -0.002 0.000 0.251 294 A C -0.320 177.294 177.584 0.050 0.000 1.089 294 A CA 0.140 52.220 52.037 0.072 0.000 0.779 294 A CB 0.666 19.744 19.000 0.129 0.000 1.022 294 A HN 0.772 nan 8.150 nan 0.000 0.492 295 Q N 0.234 120.084 119.800 0.083 0.000 2.345 295 Q HA 0.345 4.684 4.340 -0.002 0.000 0.275 295 Q C -1.494 174.541 176.000 0.058 0.000 1.063 295 Q CA -0.777 55.017 55.803 -0.015 0.000 0.819 295 Q CB 1.756 30.426 28.738 -0.114 0.000 1.356 295 Q HN 0.950 nan 8.270 nan 0.000 0.418 296 H N 2.178 121.149 119.070 -0.165 0.000 2.489 296 H HA 0.375 4.930 4.556 -0.002 0.000 0.322 296 H C -1.525 173.537 175.328 -0.445 0.000 1.091 296 H CA -0.105 55.854 56.048 -0.150 0.000 1.291 296 H CB 0.580 30.275 29.762 -0.112 0.000 1.436 296 H HN 0.589 nan 8.280 nan 0.000 0.480 297 H N 4.389 123.663 119.070 0.339 0.000 2.511 297 H HA 0.266 4.821 4.556 -0.002 0.000 0.328 297 H C -0.013 175.337 175.328 0.038 0.000 1.044 297 H CA -0.589 55.467 56.048 0.013 0.000 1.212 297 H CB 0.321 30.110 29.762 0.045 0.000 1.428 297 H HN 0.750 nan 8.280 nan 0.000 0.483 298 H N 0.358 119.497 119.070 0.116 0.000 2.408 298 H HA 0.209 4.764 4.556 -0.002 0.000 0.352 298 H C 0.238 175.589 175.328 0.039 0.000 1.607 298 H CA -0.509 55.508 56.048 -0.052 0.000 1.445 298 H CB 0.388 30.018 29.762 -0.219 0.000 1.664 298 H HN 0.615 nan 8.280 nan 0.000 0.605 299 H N 0.483 119.681 119.070 0.214 0.000 2.562 299 H HA 0.215 4.770 4.556 -0.002 0.000 0.352 299 H C 0.577 175.961 175.328 0.092 0.000 1.125 299 H CA -0.146 55.932 56.048 0.050 0.000 1.379 299 H CB 0.132 29.870 29.762 -0.041 0.000 1.464 299 H HN 0.605 nan 8.280 nan 0.000 0.563 300 H N 0.000 119.193 119.070 0.204 0.000 2.539 300 H HA 0.000 4.555 4.556 -0.002 0.000 0.296 300 H CA 0.000 56.119 56.048 0.119 0.000 1.023 300 H CB 0.000 29.816 29.762 0.091 0.000 1.292 300 H HN 0.000 nan 8.280 nan 0.000 0.496