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 1ezr_1_C DATA FIRST_RESID 2 DATA SEQUENCE PRKIILDCDP GIDDAVAIFL AHGNPEIELL AITTVVGNQS LEKVTQNARL DATA SEQUENCE VADVAGIVGV PVAAGCTKPL VRGVRNASHI HGETGMGNVS YPPEFKTKLD DATA SEQUENCE GRHAVQLIID LIMSHEPKTI TLVPTGGLTN IAMAVRLEPR IVDRVKEVVL DATA SEQUENCE MGGGYHTGNA SPVAEFNVFI DPEAAHIVFN ESWNVTMVGL DLTHLALATP DATA SEQUENCE AVQKRVREVG TKPAAFMLQI LDFYTKVYEK EHDTYGKVHD PCAVAYVIDP DATA SEQUENCE TVMTTERVPV DIELNGALTT GMTVADFRYP RPKNCRTQVA VKLDFDKFWC DATA SEQUENCE LVIDALERIG DP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.294 177.300 -0.009 0.000 1.155 2 P CA 0.000 63.094 63.100 -0.011 0.000 0.800 2 P CB 0.000 31.695 31.700 -0.008 0.000 0.726 3 R N 1.744 122.234 120.500 -0.016 0.000 2.316 3 R HA 0.338 4.678 4.340 0.000 0.000 0.314 3 R C 0.170 176.458 176.300 -0.019 0.000 1.069 3 R CA -0.468 55.621 56.100 -0.018 0.000 0.959 3 R CB 1.216 31.500 30.300 -0.026 0.000 0.987 3 R HN 0.298 nan 8.270 nan 0.000 0.446 4 K N 4.441 124.827 120.400 -0.025 0.000 2.276 4 K HA 0.319 4.639 4.320 0.000 0.000 0.283 4 K C 0.342 176.909 176.600 -0.055 0.000 1.044 4 K CA -0.102 56.159 56.287 -0.044 0.000 0.944 4 K CB 0.781 33.238 32.500 -0.073 0.000 1.012 4 K HN 0.550 nan 8.250 nan 0.000 0.472 5 I N -0.903 119.636 120.570 -0.051 0.000 3.191 5 I HA 0.564 4.734 4.170 0.000 0.000 0.313 5 I C -1.154 174.933 176.117 -0.050 0.000 1.193 5 I CA -1.298 59.973 61.300 -0.049 0.000 0.968 5 I CB 1.873 39.856 38.000 -0.027 0.000 1.262 5 I HN 0.432 nan 8.210 nan 0.000 0.456 6 I N 3.478 124.020 120.570 -0.048 0.000 2.447 6 I HA 0.333 4.503 4.170 0.000 0.000 0.287 6 I C -1.328 174.771 176.117 -0.030 0.000 1.023 6 I CA -0.747 60.530 61.300 -0.038 0.000 1.083 6 I CB 2.105 40.082 38.000 -0.039 0.000 1.245 6 I HN 0.394 nan 8.210 nan 0.000 0.434 7 L N 6.557 127.767 121.223 -0.020 0.000 2.272 7 L HA 0.382 4.722 4.340 0.000 0.000 0.284 7 L C -0.553 176.306 176.870 -0.019 0.000 1.045 7 L CA -0.051 54.779 54.840 -0.017 0.000 0.842 7 L CB 0.581 42.635 42.059 -0.009 0.000 1.224 7 L HN 0.433 nan 8.230 nan 0.000 0.430 8 D N 3.904 124.293 120.400 -0.019 0.000 2.317 8 D HA 0.546 5.186 4.640 0.000 0.000 0.234 8 D C -0.467 175.825 176.300 -0.012 0.000 1.112 8 D CA -0.076 53.916 54.000 -0.012 0.000 0.840 8 D CB 0.582 41.379 40.800 -0.005 0.000 1.078 8 D HN 0.684 nan 8.370 nan 0.000 0.486 9 C N 1.865 121.156 119.300 -0.015 0.000 3.335 9 C HA 0.766 5.226 4.460 0.000 0.000 0.356 9 C C -1.382 173.597 174.990 -0.019 0.000 1.570 9 C CA -0.853 58.156 59.018 -0.016 0.000 1.271 9 C CB 1.565 29.292 27.740 -0.022 0.000 1.873 9 C HN 0.632 nan 8.230 nan 0.000 0.439 10 D N -1.723 118.664 120.400 -0.022 0.000 2.772 10 D HA 0.305 4.945 4.640 0.000 0.000 0.326 10 D C -2.914 173.365 176.300 -0.035 0.000 1.207 10 D CA -1.284 52.701 54.000 -0.025 0.000 0.777 10 D CB -0.389 40.400 40.800 -0.018 0.000 1.169 10 D HN 0.328 nan 8.370 nan 0.000 0.506 11 P HA 0.135 nan 4.420 nan 0.000 0.251 11 P C 0.359 177.638 177.300 -0.036 0.000 1.105 11 P CA 1.167 64.249 63.100 -0.029 0.000 0.775 11 P CB 0.307 31.998 31.700 -0.016 0.000 0.689 12 G N 1.868 110.628 108.800 -0.065 0.000 2.708 12 G HA2 0.423 4.383 3.960 0.000 0.000 0.289 12 G HA3 0.423 4.383 3.960 0.000 0.000 0.289 12 G C 0.712 175.563 174.900 -0.083 0.000 1.416 12 G CA -0.924 44.092 45.100 -0.140 0.000 0.829 12 G HN 0.246 nan 8.290 nan 0.000 0.480 13 I N 0.042 120.565 120.570 -0.079 0.000 2.145 13 I HA -0.172 3.998 4.170 0.000 0.000 0.244 13 I C 2.044 178.160 176.117 -0.002 0.000 1.075 13 I CA 1.685 62.986 61.300 0.001 0.000 1.332 13 I CB -0.472 37.577 38.000 0.081 0.000 1.033 13 I HN 0.369 nan 8.210 nan 0.000 0.410 14 D N 1.412 121.820 120.400 0.014 0.000 2.127 14 D HA -0.221 4.419 4.640 0.000 0.000 0.190 14 D C 1.844 178.151 176.300 0.012 0.000 1.000 14 D CA 2.273 56.304 54.000 0.052 0.000 0.839 14 D CB -0.506 40.347 40.800 0.089 0.000 0.955 14 D HN 0.505 nan 8.370 nan 0.000 0.446 15 D N 0.799 121.188 120.400 -0.018 0.000 2.123 15 D HA -0.120 4.520 4.640 0.000 0.000 0.196 15 D C 2.051 178.306 176.300 -0.076 0.000 0.992 15 D CA 1.579 55.559 54.000 -0.033 0.000 0.833 15 D CB -0.213 40.564 40.800 -0.038 0.000 0.954 15 D HN 0.180 nan 8.370 nan 0.000 0.455 16 A N 0.538 123.291 122.820 -0.112 0.000 1.892 16 A HA -0.205 4.115 4.320 0.000 0.000 0.218 16 A C 2.414 179.733 177.584 -0.441 0.000 1.188 16 A CA 1.511 53.389 52.037 -0.265 0.000 0.631 16 A CB -1.035 17.846 19.000 -0.199 0.000 0.822 16 A HN 0.163 nan 8.150 nan 0.000 0.447 17 V N -0.137 119.635 119.914 -0.237 0.000 2.392 17 V HA -0.281 3.839 4.120 0.000 0.000 0.249 17 V C 3.038 179.130 176.094 -0.002 0.000 1.059 17 V CA 1.976 64.221 62.300 -0.092 0.000 1.051 17 V CB -1.332 30.531 31.823 0.066 0.000 0.658 17 V HN 0.654 nan 8.190 nan 0.000 0.455 18 A N 0.101 122.916 122.820 -0.009 0.000 1.883 18 A HA -0.211 4.109 4.320 0.000 0.000 0.217 18 A C 2.166 179.777 177.584 0.044 0.000 1.186 18 A CA 2.138 54.192 52.037 0.029 0.000 0.624 18 A CB -0.570 18.442 19.000 0.019 0.000 0.822 18 A HN 0.523 nan 8.150 nan 0.000 0.444 19 I N -1.513 119.056 120.570 -0.001 0.000 2.226 19 I HA -0.259 3.911 4.170 0.000 0.000 0.245 19 I C 2.381 178.634 176.117 0.227 0.000 1.100 19 I CA 1.338 62.669 61.300 0.052 0.000 1.374 19 I CB -0.422 37.564 38.000 -0.025 0.000 1.057 19 I HN 0.383 nan 8.210 nan 0.000 0.413 20 F N -0.055 119.943 119.950 0.080 0.000 2.102 20 F HA -0.281 4.246 4.527 0.000 0.000 0.298 20 F C 2.503 178.353 175.800 0.083 0.000 1.105 20 F CA 0.589 58.648 58.000 0.098 0.000 1.239 20 F CB -0.212 38.847 39.000 0.099 0.000 0.991 20 F HN 0.102 nan 8.300 nan 0.000 0.474 21 L N 0.744 122.118 121.223 0.251 0.000 2.046 21 L HA -0.160 4.180 4.340 0.000 0.000 0.208 21 L C 2.442 179.367 176.870 0.091 0.000 1.077 21 L CA 1.929 56.837 54.840 0.114 0.000 0.747 21 L CB -1.053 41.034 42.059 0.047 0.000 0.896 21 L HN 0.040 nan 8.230 nan 0.000 0.432 22 A N -1.379 121.507 122.820 0.111 0.000 1.858 22 A HA -0.304 4.016 4.320 0.000 0.000 0.216 22 A C 2.307 179.961 177.584 0.116 0.000 1.190 22 A CA 1.864 53.955 52.037 0.090 0.000 0.617 22 A CB -1.083 17.967 19.000 0.084 0.000 0.827 22 A HN 0.692 nan 8.150 nan 0.000 0.443 23 H N -0.404 118.702 119.070 0.060 0.000 2.270 23 H HA -0.042 4.514 4.556 0.000 0.000 0.299 23 H C 2.227 177.569 175.328 0.024 0.000 1.077 23 H CA 2.144 58.220 56.048 0.047 0.000 1.294 23 H CB -0.778 29.030 29.762 0.076 0.000 1.371 23 H HN 0.328 nan 8.280 nan 0.000 0.491 24 G N 0.462 109.259 108.800 -0.005 0.000 2.450 24 G HA2 -0.273 3.687 3.960 0.000 0.000 0.220 24 G HA3 -0.273 3.687 3.960 0.000 0.000 0.220 24 G C 0.963 175.807 174.900 -0.093 0.000 1.130 24 G CA 0.394 45.434 45.100 -0.099 0.000 0.760 24 G HN 0.467 nan 8.290 nan 0.000 0.557 25 N N 0.958 119.630 118.700 -0.048 0.000 2.497 25 N HA 0.109 4.849 4.740 0.000 0.000 0.271 25 N C -1.254 174.222 175.510 -0.056 0.000 1.142 25 N CA -1.392 51.630 53.050 -0.047 0.000 0.965 25 N CB 2.207 40.677 38.487 -0.029 0.000 1.077 25 N HN -0.025 nan 8.380 nan 0.000 0.462 26 P HA -0.057 nan 4.420 nan 0.000 0.221 26 P C 0.601 177.879 177.300 -0.037 0.000 1.150 26 P CA 0.935 64.005 63.100 -0.051 0.000 0.800 26 P CB 0.503 32.176 31.700 -0.046 0.000 0.787 27 E N -0.760 119.420 120.200 -0.034 0.000 2.418 27 E HA 0.023 4.373 4.350 0.000 0.000 0.197 27 E C 0.378 176.964 176.600 -0.024 0.000 1.026 27 E CA 0.314 56.696 56.400 -0.030 0.000 0.862 27 E CB -0.491 29.189 29.700 -0.034 0.000 0.799 27 E HN 0.203 nan 8.360 nan 0.000 0.518 28 I N 0.421 120.979 120.570 -0.020 0.000 2.441 28 I HA 0.193 4.364 4.170 0.000 0.000 0.295 28 I C -0.302 175.814 176.117 -0.003 0.000 0.994 28 I CA -0.749 60.545 61.300 -0.010 0.000 1.144 28 I CB 1.910 39.911 38.000 0.001 0.000 1.314 28 I HN -0.197 nan 8.210 nan 0.000 0.445 29 E N 6.177 126.377 120.200 0.001 0.000 2.256 29 E HA 0.252 4.602 4.350 0.000 0.000 0.243 29 E C -1.163 175.444 176.600 0.012 0.000 0.925 29 E CA -0.899 55.507 56.400 0.010 0.000 0.748 29 E CB 0.773 30.478 29.700 0.007 0.000 1.206 29 E HN 0.418 nan 8.360 nan 0.000 0.428 30 L N 6.078 127.323 121.223 0.035 0.000 2.678 30 L HA 0.010 4.350 4.340 0.000 0.000 0.276 30 L C 0.491 177.373 176.870 0.019 0.000 1.142 30 L CA 0.734 55.595 54.840 0.035 0.000 0.961 30 L CB 0.146 42.250 42.059 0.074 0.000 1.291 30 L HN 0.831 nan 8.230 nan 0.000 0.476 31 L N 4.334 125.550 121.223 -0.012 0.000 2.131 31 L HA 0.207 4.547 4.340 0.000 0.000 0.206 31 L C 0.868 177.733 176.870 -0.009 0.000 1.087 31 L CA 0.858 55.684 54.840 -0.024 0.000 0.767 31 L CB -0.208 41.794 42.059 -0.095 0.000 0.917 31 L HN 0.827 nan 8.230 nan 0.000 0.441 32 A N -0.720 122.092 122.820 -0.013 0.000 2.567 32 A HA 0.585 4.905 4.320 0.000 0.000 0.291 32 A C -1.475 176.099 177.584 -0.016 0.000 1.048 32 A CA -0.541 51.490 52.037 -0.010 0.000 0.661 32 A CB 0.910 19.906 19.000 -0.007 0.000 1.288 32 A HN -0.007 nan 8.150 nan 0.000 0.424 33 I N 2.306 122.863 120.570 -0.023 0.000 2.420 33 I HA 0.382 4.552 4.170 0.000 0.000 0.282 33 I C 0.292 176.389 176.117 -0.034 0.000 1.019 33 I CA -0.378 60.905 61.300 -0.030 0.000 1.130 33 I CB 1.965 39.940 38.000 -0.042 0.000 1.262 33 I HN 0.783 nan 8.210 nan 0.000 0.454 34 T N 0.970 115.509 114.554 -0.025 0.000 2.934 34 T HA 0.514 4.864 4.350 0.000 0.000 0.283 34 T C -0.022 174.658 174.700 -0.032 0.000 1.005 34 T CA -0.623 61.463 62.100 -0.023 0.000 1.041 34 T CB 2.121 70.989 68.868 0.000 0.000 1.042 34 T HN 0.363 nan 8.240 nan 0.000 0.505 35 T N 1.233 115.761 114.554 -0.043 0.000 2.876 35 T HA 0.663 5.013 4.350 0.000 0.000 0.289 35 T C -0.524 174.155 174.700 -0.035 0.000 1.014 35 T CA -0.617 61.455 62.100 -0.046 0.000 0.986 35 T CB 1.210 70.035 68.868 -0.070 0.000 1.021 35 T HN 0.890 nan 8.240 nan 0.000 0.458 36 V N 1.189 121.092 119.914 -0.018 0.000 2.962 36 V HA 0.816 4.936 4.120 0.000 0.000 0.313 36 V C 0.253 176.348 176.094 0.001 0.000 1.099 36 V CA -1.101 61.199 62.300 -0.001 0.000 0.971 36 V CB 1.457 33.292 31.823 0.020 0.000 1.028 36 V HN 0.667 nan 8.190 nan 0.000 0.430 37 V N 2.990 122.910 119.914 0.010 0.000 2.843 37 V HA 0.734 4.854 4.120 0.000 0.000 0.305 37 V C 0.824 176.933 176.094 0.025 0.000 1.065 37 V CA 1.568 63.877 62.300 0.015 0.000 1.116 37 V CB 0.851 32.688 31.823 0.023 0.000 0.968 37 V HN 1.589 nan 8.190 nan 0.000 0.487 38 G N 3.233 112.047 108.800 0.024 0.000 3.159 38 G HA2 0.102 4.062 3.960 0.000 0.000 0.150 38 G HA3 0.102 4.062 3.960 0.000 0.000 0.150 38 G C 0.681 175.601 174.900 0.033 0.000 1.193 38 G CA 0.379 45.498 45.100 0.032 0.000 1.177 38 G HN 0.561 nan 8.290 nan 0.000 0.635 39 N N 0.255 118.955 118.700 -0.000 0.000 2.244 39 N HA -0.017 4.723 4.740 0.000 0.000 0.183 39 N C 0.293 175.807 175.510 0.008 0.000 1.016 39 N CA 0.903 53.945 53.050 -0.012 0.000 0.866 39 N CB 0.086 38.512 38.487 -0.101 0.000 0.980 39 N HN 0.465 nan 8.380 nan 0.000 0.430 40 Q N 0.280 120.083 119.800 0.006 0.000 2.297 40 Q HA 0.250 4.590 4.340 0.000 0.000 0.269 40 Q C -0.051 175.966 176.000 0.028 0.000 1.051 40 Q CA -0.673 55.146 55.803 0.026 0.000 0.869 40 Q CB 1.633 30.390 28.738 0.032 0.000 1.346 40 Q HN 0.089 nan 8.270 nan 0.000 0.457 41 S N 0.057 115.778 115.700 0.035 0.000 2.572 41 S HA -0.036 4.434 4.470 0.000 0.000 0.267 41 S C 1.004 175.614 174.600 0.017 0.000 1.361 41 S CA -0.440 57.777 58.200 0.028 0.000 1.009 41 S CB 0.388 63.607 63.200 0.033 0.000 0.888 41 S HN 0.687 nan 8.310 nan 0.000 0.553 42 L N 1.411 122.637 121.223 0.006 0.000 2.012 42 L HA -0.129 4.211 4.340 0.000 0.000 0.210 42 L C 2.683 179.540 176.870 -0.021 0.000 1.073 42 L CA 2.154 56.986 54.840 -0.013 0.000 0.748 42 L CB -0.979 41.064 42.059 -0.026 0.000 0.891 42 L HN 0.878 nan 8.230 nan 0.000 0.431 43 E N -0.360 119.832 120.200 -0.013 0.000 2.038 43 E HA -0.283 4.067 4.350 0.000 0.000 0.195 43 E C 2.079 178.676 176.600 -0.005 0.000 1.000 43 E CA 1.226 57.616 56.400 -0.017 0.000 0.803 43 E CB -0.784 28.915 29.700 -0.001 0.000 0.750 43 E HN 0.428 nan 8.360 nan 0.000 0.448 44 K N 1.155 121.575 120.400 0.033 0.000 2.020 44 K HA -0.096 4.224 4.320 0.000 0.000 0.212 44 K C 2.324 178.962 176.600 0.064 0.000 1.050 44 K CA 1.013 57.349 56.287 0.082 0.000 0.929 44 K CB -0.709 31.847 32.500 0.094 0.000 0.714 44 K HN 0.090 nan 8.250 nan 0.000 0.443 45 V N 0.983 120.913 119.914 0.027 0.000 2.332 45 V HA -0.262 3.858 4.120 0.000 0.000 0.248 45 V C 2.214 178.289 176.094 -0.033 0.000 1.055 45 V CA 2.322 64.625 62.300 0.005 0.000 1.038 45 V CB -0.507 31.311 31.823 -0.009 0.000 0.651 45 V HN 0.458 nan 8.190 nan 0.000 0.450 46 T N -0.785 113.730 114.554 -0.064 0.000 2.746 46 T HA -0.232 4.118 4.350 0.000 0.000 0.267 46 T C 1.842 176.420 174.700 -0.203 0.000 1.039 46 T CA 1.547 63.574 62.100 -0.121 0.000 1.142 46 T CB -0.225 68.570 68.868 -0.120 0.000 0.866 46 T HN 0.565 nan 8.240 nan 0.000 0.444 47 Q N 0.812 120.492 119.800 -0.199 0.000 2.084 47 Q HA -0.115 4.225 4.340 0.000 0.000 0.202 47 Q C 2.311 178.132 176.000 -0.298 0.000 0.978 47 Q CA 1.076 56.654 55.803 -0.375 0.000 0.844 47 Q CB -0.271 28.234 28.738 -0.388 0.000 0.898 47 Q HN 0.456 nan 8.270 nan 0.000 0.426 48 N N 0.841 119.531 118.700 -0.016 0.000 2.120 48 N HA -0.130 4.610 4.740 0.000 0.000 0.188 48 N C 1.691 177.198 175.510 -0.006 0.000 1.024 48 N CA 1.363 54.490 53.050 0.129 0.000 0.852 48 N CB -0.418 38.159 38.487 0.150 0.000 1.003 48 N HN 0.244 nan 8.380 nan 0.000 0.424 49 A N 1.780 124.544 122.820 -0.094 0.000 1.883 49 A HA -0.151 4.169 4.320 0.000 0.000 0.217 49 A C 2.216 179.682 177.584 -0.197 0.000 1.186 49 A CA 1.392 53.356 52.037 -0.122 0.000 0.624 49 A CB -0.488 18.437 19.000 -0.126 0.000 0.822 49 A HN 0.289 nan 8.150 nan 0.000 0.444 50 R N -0.993 119.280 120.500 -0.377 0.000 2.096 50 R HA -0.111 4.229 4.340 0.000 0.000 0.235 50 R C 2.128 178.180 176.300 -0.413 0.000 1.127 50 R CA 1.382 57.154 56.100 -0.547 0.000 0.968 50 R CB -0.660 28.990 30.300 -1.083 0.000 0.861 50 R HN 0.520 nan 8.270 nan 0.000 0.440 51 L N 1.168 122.225 121.223 -0.276 0.000 2.017 51 L HA -0.139 4.201 4.340 0.000 0.000 0.208 51 L C 2.301 179.185 176.870 0.022 0.000 1.073 51 L CA 1.593 56.534 54.840 0.168 0.000 0.745 51 L CB -0.451 41.865 42.059 0.429 0.000 0.894 51 L HN 0.087 nan 8.230 nan 0.000 0.432 52 V N -1.291 118.611 119.914 -0.020 0.000 2.515 52 V HA -0.092 4.028 4.120 0.000 0.000 0.250 52 V C 2.475 178.560 176.094 -0.016 0.000 1.058 52 V CA 1.530 63.794 62.300 -0.061 0.000 1.064 52 V CB -1.410 30.383 31.823 -0.050 0.000 0.675 52 V HN 0.484 nan 8.190 nan 0.000 0.461 53 A N 0.436 123.220 122.820 -0.059 0.000 1.902 53 A HA -0.223 4.098 4.320 0.000 0.000 0.217 53 A C 1.893 179.437 177.584 -0.066 0.000 1.181 53 A CA 2.169 54.158 52.037 -0.080 0.000 0.623 53 A CB -0.941 17.992 19.000 -0.112 0.000 0.818 53 A HN 0.594 nan 8.150 nan 0.000 0.443 54 D N -0.471 119.910 120.400 -0.031 0.000 2.117 54 D HA -0.084 4.556 4.640 0.000 0.000 0.198 54 D C 2.043 178.322 176.300 -0.036 0.000 0.982 54 D CA 1.335 55.337 54.000 0.004 0.000 0.828 54 D CB -0.319 40.544 40.800 0.103 0.000 0.967 54 D HN 0.206 nan 8.370 nan 0.000 0.464 55 V N 0.973 120.838 119.914 -0.082 0.000 2.358 55 V HA -0.173 3.947 4.120 0.000 0.000 0.246 55 V C 2.265 178.293 176.094 -0.111 0.000 1.047 55 V CA 1.760 63.971 62.300 -0.148 0.000 1.035 55 V CB -0.714 30.880 31.823 -0.382 0.000 0.658 55 V HN 0.205 nan 8.190 nan 0.000 0.452 56 A N -0.341 122.450 122.820 -0.049 0.000 2.235 56 A HA 0.346 4.666 4.320 0.000 0.000 0.208 56 A C 1.908 179.436 177.584 -0.094 0.000 1.172 56 A CA 0.881 52.864 52.037 -0.090 0.000 0.786 56 A CB -0.817 18.203 19.000 0.033 0.000 0.804 56 A HN 1.252 nan 8.150 nan 0.000 0.479 57 G N -0.304 108.447 108.800 -0.081 0.000 2.305 57 G HA2 -0.252 3.708 3.960 0.000 0.000 0.287 57 G HA3 -0.252 3.708 3.960 0.000 0.000 0.287 57 G C 0.000 174.848 174.900 -0.087 0.000 1.036 57 G CA 0.451 45.522 45.100 -0.048 0.000 0.887 57 G HN 0.525 nan 8.290 nan 0.000 0.505 58 I N -0.287 120.146 120.570 -0.228 0.000 2.416 58 I HA 0.466 4.636 4.170 0.000 0.000 0.288 58 I C 0.536 176.589 176.117 -0.107 0.000 1.051 58 I CA -0.353 60.757 61.300 -0.316 0.000 1.375 58 I CB 1.468 39.211 38.000 -0.428 0.000 1.407 58 I HN 0.025 nan 8.210 nan 0.000 0.516 59 V N 5.951 125.848 119.914 -0.027 0.000 2.876 59 V HA 0.784 4.904 4.120 0.000 0.000 0.312 59 V C 0.574 176.678 176.094 0.017 0.000 1.085 59 V CA 0.503 62.801 62.300 -0.004 0.000 0.945 59 V CB 1.648 33.477 31.823 0.010 0.000 1.017 59 V HN 0.955 nan 8.190 nan 0.000 0.428 60 G N 4.254 113.060 108.800 0.010 0.000 2.195 60 G HA2 -0.167 3.793 3.960 0.000 0.000 0.246 60 G HA3 -0.167 3.793 3.960 0.000 0.000 0.246 60 G C -0.041 174.870 174.900 0.018 0.000 0.984 60 G CA 0.128 45.239 45.100 0.019 0.000 0.633 60 G HN 1.409 nan 8.290 nan 0.000 0.525 61 V N 3.559 123.478 119.914 0.007 0.000 2.333 61 V HA 0.485 4.605 4.120 0.000 0.000 0.274 61 V C -1.191 174.896 176.094 -0.012 0.000 1.028 61 V CA -1.548 60.754 62.300 0.003 0.000 0.851 61 V CB 1.272 33.096 31.823 0.001 0.000 1.000 61 V HN 0.273 nan 8.190 nan 0.000 0.456 62 P HA 0.163 nan 4.420 nan 0.000 0.267 62 P C -0.777 176.506 177.300 -0.029 0.000 1.200 62 P CA 0.063 63.155 63.100 -0.014 0.000 0.772 62 P CB 1.148 32.848 31.700 0.000 0.000 0.855 63 V N 1.754 121.642 119.914 -0.043 0.000 2.483 63 V HA 0.627 4.747 4.120 0.000 0.000 0.297 63 V C 0.002 176.059 176.094 -0.061 0.000 1.027 63 V CA -0.600 61.662 62.300 -0.063 0.000 0.855 63 V CB 1.477 33.243 31.823 -0.095 0.000 0.995 63 V HN 0.845 nan 8.190 nan 0.000 0.424 64 A N 3.892 126.678 122.820 -0.056 0.000 2.393 64 A HA 0.949 5.269 4.320 0.000 0.000 0.306 64 A C -0.123 177.407 177.584 -0.091 0.000 1.050 64 A CA -0.328 51.673 52.037 -0.060 0.000 0.724 64 A CB 1.647 20.632 19.000 -0.025 0.000 1.248 64 A HN 1.306 nan 8.150 nan 0.000 0.424 65 A N 1.472 124.213 122.820 -0.132 0.000 2.363 65 A HA 0.693 5.013 4.320 0.000 0.000 0.270 65 A C 0.811 178.197 177.584 -0.330 0.000 1.121 65 A CA 0.342 52.273 52.037 -0.178 0.000 0.800 65 A CB 0.312 19.213 19.000 -0.164 0.000 1.052 65 A HN 1.655 nan 8.150 nan 0.000 0.493 66 G N -0.112 108.519 108.800 -0.282 0.000 3.075 66 G HA2 0.408 4.368 3.960 0.000 0.000 0.156 66 G HA3 0.408 4.368 3.960 0.000 0.000 0.156 66 G C -0.027 174.695 174.900 -0.296 0.000 1.403 66 G CA -0.233 44.646 45.100 -0.368 0.000 1.033 66 G HN 0.897 nan 8.290 nan 0.000 0.589 67 C N 0.516 119.859 119.300 0.072 0.000 2.657 67 C HA 0.373 4.833 4.460 0.000 0.000 0.420 67 C C 2.203 177.216 174.990 0.038 0.000 1.323 67 C CA 0.699 59.794 59.018 0.129 0.000 1.894 67 C CB 0.553 28.374 27.740 0.135 0.000 2.681 67 C HN 0.810 nan 8.230 nan 0.000 0.613 68 T N -1.074 113.505 114.554 0.043 0.000 3.044 68 T HA 0.176 4.526 4.350 0.000 0.000 0.250 68 T C 0.238 174.956 174.700 0.029 0.000 1.081 68 T CA 0.319 62.432 62.100 0.021 0.000 1.040 68 T CB 0.043 68.921 68.868 0.016 0.000 0.962 68 T HN 0.774 nan 8.240 nan 0.000 0.506 69 K N 1.351 121.773 120.400 0.038 0.000 2.508 69 K HA 0.588 4.908 4.320 0.000 0.000 0.260 69 K C -3.194 173.425 176.600 0.032 0.000 0.949 69 K CA -2.391 53.915 56.287 0.031 0.000 0.834 69 K CB 1.992 34.508 32.500 0.026 0.000 1.365 69 K HN -0.092 nan 8.250 nan 0.000 0.437 70 P HA 0.069 nan 4.420 nan 0.000 0.272 70 P C 0.491 177.799 177.300 0.014 0.000 1.240 70 P CA -0.576 62.536 63.100 0.020 0.000 0.791 70 P CB 0.471 32.174 31.700 0.004 0.000 0.978 71 L N 1.786 123.018 121.223 0.015 0.000 1.944 71 L HA -0.203 4.137 4.340 0.000 0.000 0.218 71 L C 2.077 178.945 176.870 -0.003 0.000 1.075 71 L CA 2.260 57.106 54.840 0.009 0.000 0.767 71 L CB -1.166 40.900 42.059 0.012 0.000 0.890 71 L HN 0.213 nan 8.230 nan 0.000 0.434 72 V N -2.228 117.676 119.914 -0.016 0.000 3.013 72 V HA 0.150 4.270 4.120 0.000 0.000 0.238 72 V C 0.905 176.979 176.094 -0.034 0.000 1.161 72 V CA -0.214 62.071 62.300 -0.025 0.000 1.170 72 V CB 0.026 31.828 31.823 -0.035 0.000 0.917 72 V HN 0.224 nan 8.190 nan 0.000 0.478 73 R N 1.620 122.091 120.500 -0.049 0.000 2.594 73 R HA 0.350 4.690 4.340 0.000 0.000 0.272 73 R C 0.426 176.703 176.300 -0.037 0.000 1.074 73 R CA 0.310 56.372 56.100 -0.063 0.000 1.105 73 R CB -0.028 30.203 30.300 -0.114 0.000 1.008 73 R HN 0.348 nan 8.270 nan 0.000 0.472 74 G N 0.115 108.896 108.800 -0.031 0.000 2.539 74 G HA2 0.289 4.249 3.960 0.000 0.000 0.258 74 G HA3 0.289 4.249 3.960 0.000 0.000 0.258 74 G C -0.670 174.229 174.900 -0.001 0.000 1.202 74 G CA -0.548 44.547 45.100 -0.009 0.000 0.851 74 G HN 0.365 nan 8.290 nan 0.000 0.556 75 V N 0.438 120.362 119.914 0.017 0.000 2.427 75 V HA 0.733 4.853 4.120 0.000 0.000 0.286 75 V C 0.705 176.828 176.094 0.049 0.000 1.034 75 V CA -0.584 61.737 62.300 0.035 0.000 0.893 75 V CB 0.957 32.803 31.823 0.038 0.000 0.982 75 V HN 1.072 nan 8.190 nan 0.000 0.452 76 R N 3.691 124.235 120.500 0.074 0.000 2.408 76 R HA 0.425 4.765 4.340 0.000 0.000 0.308 76 R C 1.087 177.435 176.300 0.081 0.000 1.210 76 R CA 0.489 56.639 56.100 0.083 0.000 1.115 76 R CB -1.421 28.951 30.300 0.118 0.000 1.127 76 R HN 1.360 nan 8.270 nan 0.000 0.523 77 N N 1.662 120.399 118.700 0.062 0.000 2.182 77 N HA -0.044 4.696 4.740 0.000 0.000 0.192 77 N C 1.727 177.273 175.510 0.059 0.000 1.007 77 N CA 2.226 55.309 53.050 0.056 0.000 0.873 77 N CB -0.462 38.053 38.487 0.047 0.000 0.998 77 N HN 2.291 nan 8.380 nan 0.000 0.436 78 A N -1.959 120.900 122.820 0.065 0.000 2.089 78 A HA 0.237 4.557 4.320 0.000 0.000 0.265 78 A C 0.769 178.386 177.584 0.055 0.000 1.315 78 A CA 1.279 53.354 52.037 0.064 0.000 0.768 78 A CB -2.135 16.914 19.000 0.082 0.000 1.112 78 A HN 1.995 nan 8.150 nan 0.000 0.336 79 S N -0.457 115.275 115.700 0.053 0.000 2.475 79 S HA 0.814 5.284 4.470 0.000 0.000 0.298 79 S C 0.464 175.097 174.600 0.055 0.000 1.119 79 S CA 0.749 58.983 58.200 0.057 0.000 1.085 79 S CB 0.976 64.210 63.200 0.057 0.000 1.028 79 S HN 2.287 nan 8.310 nan 0.000 0.489 80 H N 0.012 119.120 119.070 0.063 0.000 3.722 80 H HA 0.572 5.128 4.556 0.000 0.000 0.277 80 H C 0.238 175.607 175.328 0.067 0.000 1.129 80 H CA 0.075 56.157 56.048 0.056 0.000 1.087 80 H CB -1.619 28.169 29.762 0.044 0.000 3.199 80 H HN 1.753 nan 8.280 nan 0.000 0.779 81 I N 1.423 122.052 120.570 0.099 0.000 2.671 81 I HA 0.531 4.701 4.170 0.000 0.000 0.285 81 I C 1.314 177.496 176.117 0.109 0.000 1.148 81 I CA 1.311 62.693 61.300 0.138 0.000 1.386 81 I CB -2.221 35.910 38.000 0.217 0.000 1.406 81 I HN 1.086 nan 8.210 nan 0.000 0.540 82 H N 4.408 123.523 119.070 0.075 0.000 2.325 82 H HA 0.085 4.641 4.556 0.000 0.000 0.296 82 H C 2.315 177.696 175.328 0.088 0.000 1.053 82 H CA 1.646 57.726 56.048 0.053 0.000 1.204 82 H CB -0.750 29.015 29.762 0.005 0.000 1.383 82 H HN 1.367 nan 8.280 nan 0.000 0.532 83 G N 0.358 109.243 108.800 0.141 0.000 3.379 83 G HA2 0.416 4.376 3.960 0.000 0.000 0.253 83 G HA3 0.416 4.376 3.960 0.000 0.000 0.253 83 G C 0.493 175.495 174.900 0.170 0.000 1.262 83 G CA 0.853 46.059 45.100 0.176 0.000 0.959 83 G HN 1.084 nan 8.290 nan 0.000 0.524 84 E N -0.088 120.201 120.200 0.148 0.000 2.259 84 E HA 0.518 4.868 4.350 0.000 0.000 0.281 84 E C 1.043 177.600 176.600 -0.072 0.000 1.027 84 E CA -0.026 56.364 56.400 -0.015 0.000 0.838 84 E CB 0.639 30.398 29.700 0.098 0.000 1.066 84 E HN 0.353 nan 8.360 nan 0.000 0.401 85 T N -0.669 113.778 114.554 -0.179 0.000 3.571 85 T HA 0.422 4.772 4.350 0.000 0.000 0.217 85 T C 1.842 176.373 174.700 -0.282 0.000 0.925 85 T CA 0.981 62.975 62.100 -0.177 0.000 1.376 85 T CB -0.169 68.584 68.868 -0.192 0.000 1.375 85 T HN 0.647 nan 8.240 nan 0.000 0.404 86 G N 1.010 109.505 108.800 -0.509 0.000 2.549 86 G HA2 0.455 4.415 3.960 0.000 0.000 0.219 86 G HA3 0.455 4.415 3.960 0.000 0.000 0.219 86 G C 0.162 174.791 174.900 -0.452 0.000 1.677 86 G CA -0.270 44.189 45.100 -1.070 0.000 0.929 86 G HN 0.541 nan 8.290 nan 0.000 0.549 87 M N 1.137 120.560 119.600 -0.295 0.000 2.078 87 M HA 0.492 4.972 4.480 0.000 0.000 0.320 87 M C 0.682 176.819 176.300 -0.273 0.000 0.969 87 M CA 0.665 55.931 55.300 -0.056 0.000 0.929 87 M CB 0.859 33.543 32.600 0.140 0.000 1.504 87 M HN 0.893 nan 8.290 nan 0.000 0.419 88 G N 4.262 112.767 108.800 -0.492 0.000 2.556 88 G HA2 -0.399 3.561 3.960 0.000 0.000 0.283 88 G HA3 -0.399 3.561 3.960 0.000 0.000 0.283 88 G C 0.008 174.116 174.900 -1.321 0.000 1.177 88 G CA 0.646 44.816 45.100 -1.551 0.000 0.978 88 G HN 0.934 nan 8.290 nan 0.000 0.554 89 N N -0.029 118.013 118.700 -1.096 0.000 2.336 89 N HA 0.314 5.054 4.740 0.000 0.000 0.189 89 N C 0.552 175.877 175.510 -0.307 0.000 1.113 89 N CA 0.734 53.466 53.050 -0.530 0.000 0.858 89 N CB 0.427 38.746 38.487 -0.280 0.000 0.970 89 N HN 0.600 nan 8.380 nan 0.000 0.471 90 V N 1.364 121.099 119.914 -0.298 0.000 2.546 90 V HA 0.313 4.433 4.120 0.000 0.000 0.284 90 V C 0.389 176.379 176.094 -0.175 0.000 1.050 90 V CA -0.719 61.503 62.300 -0.130 0.000 0.981 90 V CB 1.164 33.004 31.823 0.028 0.000 0.990 90 V HN 0.404 nan 8.190 nan 0.000 0.474 91 S N 3.958 119.586 115.700 -0.120 0.000 2.651 91 S HA 0.663 5.133 4.470 0.000 0.000 0.291 91 S C -0.776 173.777 174.600 -0.078 0.000 1.141 91 S CA -0.765 57.327 58.200 -0.181 0.000 1.027 91 S CB 0.761 63.898 63.200 -0.104 0.000 1.043 91 S HN 0.457 nan 8.310 nan 0.000 0.530 92 Y N 1.808 122.107 120.300 -0.002 0.000 2.346 92 Y HA 0.341 4.891 4.550 -0.000 0.000 0.330 92 Y C -1.471 174.322 175.900 -0.179 0.000 1.178 92 Y CA -1.779 56.280 58.100 -0.068 0.000 1.331 92 Y CB 0.336 38.747 38.460 -0.081 0.000 1.253 92 Y HN 0.505 nan 8.280 nan 0.000 0.529 93 P HA 0.076 nan 4.420 nan 0.000 0.274 93 P C -2.094 175.058 177.300 -0.247 0.000 1.246 93 P CA -1.456 61.548 63.100 -0.160 0.000 0.795 93 P CB 0.559 32.160 31.700 -0.164 0.000 1.006 94 P HA -0.091 nan 4.420 nan 0.000 0.216 94 P C 0.235 177.419 177.300 -0.194 0.000 1.153 94 P CA 1.591 64.610 63.100 -0.135 0.000 0.858 94 P CB 0.375 32.028 31.700 -0.078 0.000 0.789 95 E N -2.114 117.956 120.200 -0.216 0.000 2.343 95 E HA 0.524 4.874 4.350 0.000 0.000 0.270 95 E C -1.237 175.217 176.600 -0.242 0.000 0.895 95 E CA -0.720 55.567 56.400 -0.188 0.000 0.767 95 E CB 1.635 31.293 29.700 -0.069 0.000 1.248 95 E HN -0.148 nan 8.360 nan 0.000 0.440 96 F N 1.955 121.887 119.950 -0.030 0.000 2.420 96 F HA 0.312 4.839 4.527 0.000 0.000 0.342 96 F C 1.415 177.196 175.800 -0.031 0.000 1.113 96 F CA -0.421 57.556 58.000 -0.038 0.000 1.059 96 F CB 1.363 40.325 39.000 -0.064 0.000 1.128 96 F HN 0.412 nan 8.300 nan 0.000 0.475 97 K N 0.550 121.067 120.400 0.196 0.000 2.001 97 K HA -0.085 4.235 4.320 0.000 0.000 0.208 97 K C 0.824 177.465 176.600 0.068 0.000 1.048 97 K CA 1.320 57.662 56.287 0.093 0.000 0.932 97 K CB -0.117 32.420 32.500 0.061 0.000 0.715 97 K HN 0.713 nan 8.250 nan 0.000 0.437 98 T N 1.049 115.634 114.554 0.051 0.000 2.870 98 T HA 0.133 4.483 4.350 0.000 0.000 0.300 98 T C -0.120 174.567 174.700 -0.020 0.000 0.989 98 T CA -0.653 61.441 62.100 -0.011 0.000 1.139 98 T CB 0.864 69.693 68.868 -0.064 0.000 0.920 98 T HN -0.074 nan 8.240 nan 0.000 0.537 99 K N 2.050 122.438 120.400 -0.020 0.000 2.109 99 K HA 0.455 4.775 4.320 0.000 0.000 0.243 99 K C -0.522 176.048 176.600 -0.051 0.000 1.006 99 K CA -1.046 55.228 56.287 -0.020 0.000 0.917 99 K CB 1.176 33.674 32.500 -0.003 0.000 1.081 99 K HN 0.444 nan 8.250 nan 0.000 0.468 100 L N 2.055 123.248 121.223 -0.050 0.000 2.276 100 L HA 0.122 4.462 4.340 0.000 0.000 0.286 100 L C 0.181 177.028 176.870 -0.038 0.000 1.061 100 L CA 0.085 54.889 54.840 -0.061 0.000 0.807 100 L CB 0.658 42.676 42.059 -0.068 0.000 1.177 100 L HN 0.500 nan 8.230 nan 0.000 0.429 101 D N 2.816 123.194 120.400 -0.036 0.000 2.443 101 D HA -0.023 4.617 4.640 0.000 0.000 0.239 101 D C 0.988 177.280 176.300 -0.014 0.000 1.136 101 D CA 0.778 54.767 54.000 -0.018 0.000 0.879 101 D CB 1.686 42.479 40.800 -0.012 0.000 1.195 101 D HN 0.795 nan 8.370 nan 0.000 0.443 102 G N 4.175 112.974 108.800 -0.002 0.000 2.432 102 G HA2 -0.178 3.782 3.960 0.000 0.000 0.219 102 G HA3 -0.178 3.782 3.960 0.000 0.000 0.219 102 G C 0.920 175.829 174.900 0.015 0.000 1.135 102 G CA 0.375 45.477 45.100 0.004 0.000 0.767 102 G HN 0.576 nan 8.290 nan 0.000 0.550 103 R N -0.016 120.498 120.500 0.025 0.000 2.532 103 R HA 0.247 4.587 4.340 0.000 0.000 0.272 103 R C -0.535 175.812 176.300 0.077 0.000 1.032 103 R CA -0.887 55.246 56.100 0.053 0.000 1.089 103 R CB 0.393 30.726 30.300 0.053 0.000 1.098 103 R HN 0.144 nan 8.270 nan 0.000 0.526 104 H N 1.061 120.130 119.070 -0.000 0.000 2.928 104 H HA 0.030 4.586 4.556 0.000 0.000 0.338 104 H C 0.936 176.265 175.328 0.001 0.000 1.047 104 H CA 0.856 56.903 56.048 -0.000 0.000 1.435 104 H CB 1.362 31.126 29.762 0.002 0.000 1.428 104 H HN 0.743 nan 8.280 nan 0.000 0.590 105 A N 5.179 128.095 122.820 0.160 0.000 1.940 105 A HA -0.201 4.119 4.320 0.000 0.000 0.221 105 A C 2.699 180.426 177.584 0.239 0.000 1.190 105 A CA 2.043 54.175 52.037 0.157 0.000 0.647 105 A CB -0.884 18.145 19.000 0.047 0.000 0.821 105 A HN 0.576 nan 8.150 nan 0.000 0.457 106 V N -0.455 119.704 119.914 0.409 0.000 2.287 106 V HA -0.308 3.812 4.120 0.000 0.000 0.248 106 V C 2.763 178.886 176.094 0.049 0.000 1.053 106 V CA 2.492 64.854 62.300 0.103 0.000 1.027 106 V CB -0.742 30.998 31.823 -0.138 0.000 0.646 106 V HN 0.700 nan 8.190 nan 0.000 0.447 107 Q N -0.287 119.541 119.800 0.047 0.000 2.050 107 Q HA -0.201 4.139 4.340 0.000 0.000 0.202 107 Q C 1.999 178.028 176.000 0.050 0.000 0.980 107 Q CA 1.918 57.740 55.803 0.032 0.000 0.840 107 Q CB -0.761 28.000 28.738 0.039 0.000 0.898 107 Q HN 0.515 nan 8.270 nan 0.000 0.424 108 L N -0.014 121.250 121.223 0.068 0.000 2.013 108 L HA -0.165 4.176 4.340 0.000 0.000 0.212 108 L C 2.084 178.982 176.870 0.048 0.000 1.073 108 L CA 1.776 56.648 54.840 0.054 0.000 0.753 108 L CB -0.662 41.426 42.059 0.049 0.000 0.890 108 L HN 0.382 nan 8.230 nan 0.000 0.432 109 I N -0.913 119.687 120.570 0.051 0.000 2.127 109 I HA -0.352 3.818 4.170 0.000 0.000 0.241 109 I C 2.436 178.581 176.117 0.047 0.000 1.075 109 I CA 1.797 63.124 61.300 0.045 0.000 1.334 109 I CB -0.333 37.699 38.000 0.053 0.000 1.040 109 I HN 0.246 nan 8.210 nan 0.000 0.405 110 I N 0.539 121.136 120.570 0.044 0.000 2.208 110 I HA -0.324 3.846 4.170 0.000 0.000 0.245 110 I C 2.137 178.280 176.117 0.044 0.000 1.097 110 I CA 1.360 62.683 61.300 0.039 0.000 1.363 110 I CB -0.515 37.498 38.000 0.023 0.000 1.051 110 I HN 0.258 nan 8.210 nan 0.000 0.413 111 D N 0.875 121.302 120.400 0.045 0.000 2.078 111 D HA -0.145 4.495 4.640 0.000 0.000 0.193 111 D C 2.385 178.733 176.300 0.079 0.000 0.990 111 D CA 1.289 55.320 54.000 0.052 0.000 0.827 111 D CB -0.384 40.445 40.800 0.048 0.000 0.975 111 D HN 0.238 nan 8.370 nan 0.000 0.451 112 L N 0.745 122.018 121.223 0.084 0.000 2.013 112 L HA -0.200 4.140 4.340 0.000 0.000 0.212 112 L C 2.517 179.471 176.870 0.140 0.000 1.073 112 L CA 0.809 55.722 54.840 0.121 0.000 0.753 112 L CB -0.446 41.630 42.059 0.028 0.000 0.890 112 L HN 0.111 nan 8.230 nan 0.000 0.432 113 I N -0.687 119.927 120.570 0.075 0.000 2.179 113 I HA -0.286 3.884 4.170 0.000 0.000 0.242 113 I C 2.504 178.678 176.117 0.095 0.000 1.088 113 I CA 1.538 62.882 61.300 0.073 0.000 1.357 113 I CB -0.726 37.313 38.000 0.065 0.000 1.051 113 I HN 0.347 nan 8.210 nan 0.000 0.409 114 M N 0.106 119.754 119.600 0.079 0.000 2.557 114 M HA -0.046 4.434 4.480 0.000 0.000 0.259 114 M C 2.273 178.612 176.300 0.066 0.000 1.086 114 M CA 0.925 56.262 55.300 0.062 0.000 1.096 114 M CB -1.169 31.456 32.600 0.041 0.000 1.424 114 M HN 0.134 nan 8.290 nan 0.000 0.488 115 S N -1.200 114.562 115.700 0.104 0.000 2.371 115 S HA 0.013 4.483 4.470 0.000 0.000 0.219 115 S C 0.688 175.302 174.600 0.024 0.000 1.040 115 S CA 0.375 58.613 58.200 0.062 0.000 0.958 115 S CB -0.147 63.100 63.200 0.078 0.000 0.860 115 S HN 0.423 nan 8.310 nan 0.000 0.487 116 H N 1.929 121.007 119.070 0.014 0.000 2.660 116 H HA 0.295 4.851 4.556 0.000 0.000 0.374 116 H C 0.452 175.788 175.328 0.013 0.000 1.291 116 H CA 0.032 56.088 56.048 0.013 0.000 1.437 116 H CB 0.249 30.020 29.762 0.014 0.000 1.509 116 H HN 0.299 nan 8.280 nan 0.000 0.614 117 E N 1.622 121.899 120.200 0.128 0.000 2.390 117 E HA 0.150 4.500 4.350 0.000 0.000 0.261 117 E C -2.225 174.423 176.600 0.079 0.000 1.076 117 E CA -1.732 54.712 56.400 0.074 0.000 0.905 117 E CB -0.079 29.651 29.700 0.051 0.000 0.984 117 E HN 0.413 nan 8.360 nan 0.000 0.427 118 P HA -0.123 nan 4.420 nan 0.000 0.267 118 P C -0.779 176.548 177.300 0.046 0.000 1.201 118 P CA 0.123 63.252 63.100 0.050 0.000 0.775 118 P CB 0.326 32.049 31.700 0.038 0.000 0.854 119 K N -0.204 120.223 120.400 0.045 0.000 3.177 119 K HA -0.169 4.151 4.320 0.000 0.000 0.266 119 K C 0.493 177.110 176.600 0.029 0.000 0.937 119 K CA 0.952 57.261 56.287 0.037 0.000 0.702 119 K CB -2.935 29.584 32.500 0.032 0.000 1.365 119 K HN 0.511 nan 8.250 nan 0.000 0.466 120 T N -0.939 113.633 114.554 0.030 0.000 3.028 120 T HA 0.281 4.631 4.350 0.000 0.000 0.250 120 T C 0.932 175.625 174.700 -0.011 0.000 0.979 120 T CA -0.023 62.090 62.100 0.022 0.000 1.004 120 T CB 0.415 69.317 68.868 0.057 0.000 1.120 120 T HN 0.228 nan 8.240 nan 0.000 0.482 121 I N 2.298 122.853 120.570 -0.025 0.000 2.396 121 I HA 0.299 4.469 4.170 0.000 0.000 0.292 121 I C -0.315 175.775 176.117 -0.045 0.000 0.999 121 I CA -0.199 61.064 61.300 -0.061 0.000 1.310 121 I CB 1.632 39.575 38.000 -0.095 0.000 1.404 121 I HN -0.021 nan 8.210 nan 0.000 0.496 122 T N 7.067 121.588 114.554 -0.056 0.000 2.770 122 T HA 0.463 4.813 4.350 0.000 0.000 0.283 122 T C -0.120 174.530 174.700 -0.083 0.000 0.988 122 T CA -0.520 61.542 62.100 -0.064 0.000 0.957 122 T CB 0.696 69.539 68.868 -0.042 0.000 0.930 122 T HN 0.274 nan 8.240 nan 0.000 0.443 123 L N 3.692 124.837 121.223 -0.129 0.000 2.319 123 L HA 0.458 4.798 4.340 0.000 0.000 0.280 123 L C -0.328 176.457 176.870 -0.143 0.000 1.099 123 L CA -0.600 54.155 54.840 -0.141 0.000 0.828 123 L CB 1.013 42.946 42.059 -0.209 0.000 1.150 123 L HN 0.396 nan 8.230 nan 0.000 0.442 124 V N 4.905 124.763 119.914 -0.093 0.000 2.315 124 V HA 0.251 4.371 4.120 0.000 0.000 0.265 124 V C -2.302 173.758 176.094 -0.058 0.000 1.019 124 V CA -1.425 60.831 62.300 -0.073 0.000 0.824 124 V CB 1.046 32.849 31.823 -0.034 0.000 1.072 124 V HN 0.591 nan 8.190 nan 0.000 0.448 125 P HA 0.371 nan 4.420 nan 0.000 0.285 125 P C 0.495 177.779 177.300 -0.026 0.000 1.259 125 P CA -0.080 62.994 63.100 -0.044 0.000 0.794 125 P CB 1.155 32.825 31.700 -0.051 0.000 0.940 126 T N -0.713 113.836 114.554 -0.008 0.000 3.337 126 T HA 0.568 4.918 4.350 0.000 0.000 0.299 126 T C 0.486 175.191 174.700 0.009 0.000 0.998 126 T CA -0.326 61.776 62.100 0.003 0.000 0.948 126 T CB -0.365 68.506 68.868 0.005 0.000 1.170 126 T HN 0.445 nan 8.240 nan 0.000 0.508 127 G N 0.002 108.812 108.800 0.015 0.000 3.058 127 G HA2 0.692 4.652 3.960 0.000 0.000 0.282 127 G HA3 0.692 4.652 3.960 0.000 0.000 0.282 127 G C 0.113 175.041 174.900 0.047 0.000 1.248 127 G CA -0.308 44.807 45.100 0.025 0.000 0.822 127 G HN 0.445 nan 8.290 nan 0.000 0.579 128 G N -1.274 107.560 108.800 0.057 0.000 2.690 128 G HA2 0.399 4.359 3.960 0.000 0.000 0.239 128 G HA3 0.399 4.359 3.960 0.000 0.000 0.239 128 G C 0.463 175.402 174.900 0.064 0.000 1.233 128 G CA -0.435 44.709 45.100 0.072 0.000 0.847 128 G HN 0.482 nan 8.290 nan 0.000 0.588 129 L N 0.716 121.986 121.223 0.078 0.000 2.667 129 L HA 0.102 4.443 4.340 0.000 0.000 0.232 129 L C 2.844 179.762 176.870 0.081 0.000 1.138 129 L CA 0.645 55.531 54.840 0.076 0.000 0.921 129 L CB 0.037 42.153 42.059 0.095 0.000 1.180 129 L HN 0.801 nan 8.230 nan 0.000 0.487 130 T N -1.024 113.574 114.554 0.073 0.000 2.737 130 T HA -0.235 4.115 4.350 0.000 0.000 0.269 130 T C 1.721 176.466 174.700 0.075 0.000 1.040 130 T CA 2.151 64.293 62.100 0.069 0.000 1.142 130 T CB -0.096 68.807 68.868 0.059 0.000 0.861 130 T HN 0.270 nan 8.240 nan 0.000 0.456 131 N N 1.061 119.808 118.700 0.079 0.000 2.106 131 N HA 0.001 4.741 4.740 0.000 0.000 0.188 131 N C 1.911 177.472 175.510 0.086 0.000 1.029 131 N CA 1.376 54.482 53.050 0.093 0.000 0.848 131 N CB -0.414 38.125 38.487 0.087 0.000 1.007 131 N HN 0.383 nan 8.380 nan 0.000 0.423 132 I N 1.126 121.749 120.570 0.087 0.000 2.179 132 I HA -0.150 4.020 4.170 0.000 0.000 0.242 132 I C 2.266 178.466 176.117 0.139 0.000 1.088 132 I CA 0.769 62.140 61.300 0.119 0.000 1.357 132 I CB -1.707 36.362 38.000 0.116 0.000 1.051 132 I HN 0.013 nan 8.210 nan 0.000 0.409 133 A N 0.832 123.723 122.820 0.119 0.000 1.908 133 A HA -0.220 4.100 4.320 0.000 0.000 0.218 133 A C 2.368 179.986 177.584 0.056 0.000 1.181 133 A CA 1.653 53.749 52.037 0.099 0.000 0.627 133 A CB -0.484 18.571 19.000 0.092 0.000 0.818 133 A HN 0.283 nan 8.150 nan 0.000 0.445 134 M N -0.595 119.033 119.600 0.046 0.000 2.065 134 M HA -0.176 4.304 4.480 0.000 0.000 0.259 134 M C 2.631 178.932 176.300 0.002 0.000 1.071 134 M CA 1.799 57.106 55.300 0.012 0.000 1.109 134 M CB -1.468 31.131 32.600 -0.002 0.000 1.313 134 M HN 0.494 nan 8.290 nan 0.000 0.408 135 A N -0.018 122.815 122.820 0.021 0.000 1.917 135 A HA -0.130 4.190 4.320 0.000 0.000 0.219 135 A C 2.407 179.995 177.584 0.006 0.000 1.182 135 A CA 2.072 54.121 52.037 0.020 0.000 0.633 135 A CB -1.130 17.904 19.000 0.057 0.000 0.819 135 A HN 0.325 nan 8.150 nan 0.000 0.448 136 V N -0.076 119.842 119.914 0.008 0.000 2.343 136 V HA -0.233 3.887 4.120 0.000 0.000 0.247 136 V C 2.748 178.794 176.094 -0.079 0.000 1.051 136 V CA 2.119 64.376 62.300 -0.072 0.000 1.036 136 V CB -0.745 31.005 31.823 -0.122 0.000 0.654 136 V HN 0.459 nan 8.190 nan 0.000 0.451 137 R N -0.810 119.662 120.500 -0.047 0.000 2.115 137 R HA 0.026 4.366 4.340 0.000 0.000 0.226 137 R C 2.049 178.325 176.300 -0.041 0.000 1.100 137 R CA 0.976 57.049 56.100 -0.044 0.000 0.980 137 R CB -0.822 29.462 30.300 -0.026 0.000 0.875 137 R HN 0.414 nan 8.270 nan 0.000 0.445 138 L N 0.776 121.977 121.223 -0.035 0.000 2.095 138 L HA -0.005 4.335 4.340 0.000 0.000 0.204 138 L C 0.349 177.200 176.870 -0.032 0.000 1.080 138 L CA 1.512 56.331 54.840 -0.034 0.000 0.759 138 L CB 0.101 42.137 42.059 -0.038 0.000 0.914 138 L HN -0.086 nan 8.230 nan 0.000 0.439 139 E N -1.187 118.994 120.200 -0.031 0.000 2.873 139 E HA 0.262 4.612 4.350 0.000 0.000 0.232 139 E C -2.041 174.533 176.600 -0.044 0.000 1.123 139 E CA -2.798 53.585 56.400 -0.028 0.000 0.809 139 E CB 0.804 30.497 29.700 -0.011 0.000 1.366 139 E HN 0.055 nan 8.360 nan 0.000 0.400 140 P HA -0.167 nan 4.420 nan 0.000 0.216 140 P C 0.889 178.138 177.300 -0.086 0.000 1.150 140 P CA 1.072 64.116 63.100 -0.093 0.000 0.843 140 P CB 0.240 31.891 31.700 -0.082 0.000 0.787 141 R N -0.187 120.283 120.500 -0.049 0.000 2.261 141 R HA -0.129 4.211 4.340 0.000 0.000 0.236 141 R C 2.280 178.570 176.300 -0.017 0.000 1.141 141 R CA 1.388 57.470 56.100 -0.031 0.000 1.001 141 R CB -1.199 29.092 30.300 -0.014 0.000 0.866 141 R HN 0.404 nan 8.270 nan 0.000 0.468 142 I N -1.788 118.774 120.570 -0.015 0.000 2.439 142 I HA -0.128 4.042 4.170 0.000 0.000 0.251 142 I C 2.294 178.448 176.117 0.061 0.000 1.139 142 I CA 0.979 62.300 61.300 0.034 0.000 1.438 142 I CB -0.446 37.592 38.000 0.062 0.000 1.085 142 I HN -0.090 nan 8.210 nan 0.000 0.427 143 V N 1.533 121.404 119.914 -0.071 0.000 2.594 143 V HA -0.241 3.879 4.120 0.000 0.000 0.253 143 V C 1.930 178.057 176.094 0.056 0.000 1.069 143 V CA 2.470 64.693 62.300 -0.129 0.000 1.082 143 V CB -0.759 30.667 31.823 -0.661 0.000 0.680 143 V HN 0.448 nan 8.190 nan 0.000 0.469 144 D N 0.234 120.641 120.400 0.012 0.000 2.213 144 D HA -0.007 4.633 4.640 0.000 0.000 0.205 144 D C 2.362 178.703 176.300 0.068 0.000 0.961 144 D CA 1.013 55.035 54.000 0.036 0.000 0.853 144 D CB -0.164 40.638 40.800 0.004 0.000 0.967 144 D HN 0.540 nan 8.370 nan 0.000 0.496 145 R N 0.316 120.858 120.500 0.071 0.000 2.276 145 R HA 0.084 4.424 4.340 0.000 0.000 0.203 145 R C 0.469 176.823 176.300 0.090 0.000 1.017 145 R CA 0.065 56.209 56.100 0.072 0.000 1.010 145 R CB 0.365 30.703 30.300 0.064 0.000 0.900 145 R HN -0.011 nan 8.270 nan 0.000 0.469 146 V N 2.467 122.465 119.914 0.140 0.000 2.530 146 V HA -0.026 4.094 4.120 0.000 0.000 0.282 146 V C 1.389 177.533 176.094 0.085 0.000 1.048 146 V CA -0.093 62.283 62.300 0.126 0.000 0.997 146 V CB 1.505 33.457 31.823 0.215 0.000 0.987 146 V HN 0.104 nan 8.190 nan 0.000 0.477 147 K N 4.678 125.098 120.400 0.033 0.000 1.991 147 K HA -0.128 4.193 4.320 0.000 0.000 0.212 147 K C 0.612 177.215 176.600 0.005 0.000 1.049 147 K CA 2.125 58.424 56.287 0.019 0.000 0.932 147 K CB 0.126 32.626 32.500 0.001 0.000 0.717 147 K HN 0.943 nan 8.250 nan 0.000 0.441 148 E N -2.771 117.400 120.200 -0.049 0.000 2.427 148 E HA 0.336 4.686 4.350 0.000 0.000 0.279 148 E C -1.570 174.874 176.600 -0.261 0.000 1.120 148 E CA -1.142 55.187 56.400 -0.120 0.000 0.869 148 E CB 1.091 30.754 29.700 -0.060 0.000 1.393 148 E HN -0.165 nan 8.360 nan 0.000 0.443 149 V N 1.149 120.827 119.914 -0.393 0.000 2.444 149 V HA 0.482 4.602 4.120 0.000 0.000 0.294 149 V C -0.887 175.009 176.094 -0.330 0.000 1.022 149 V CA -0.701 61.306 62.300 -0.489 0.000 0.850 149 V CB 1.558 32.853 31.823 -0.880 0.000 0.992 149 V HN 0.532 nan 8.190 nan 0.000 0.426 150 V N 6.777 126.553 119.914 -0.230 0.000 2.376 150 V HA 0.593 4.713 4.120 0.000 0.000 0.287 150 V C -0.547 175.455 176.094 -0.153 0.000 1.015 150 V CA -0.525 61.672 62.300 -0.173 0.000 0.834 150 V CB 1.416 33.212 31.823 -0.044 0.000 1.001 150 V HN 0.772 nan 8.190 nan 0.000 0.428 151 L N 2.578 123.706 121.223 -0.159 0.000 2.354 151 L HA 0.812 5.152 4.340 0.000 0.000 0.264 151 L C -0.639 176.200 176.870 -0.051 0.000 1.008 151 L CA -0.768 54.011 54.840 -0.103 0.000 0.819 151 L CB 2.012 43.996 42.059 -0.125 0.000 1.339 151 L HN 0.535 nan 8.230 nan 0.000 0.420 152 M N 2.457 122.048 119.600 -0.015 0.000 2.088 152 M HA 0.795 5.275 4.480 0.000 0.000 0.346 152 M C -0.252 176.068 176.300 0.033 0.000 1.111 152 M CA 0.164 55.471 55.300 0.011 0.000 1.017 152 M CB 0.027 32.643 32.600 0.026 0.000 1.568 152 M HN 1.089 nan 8.290 nan 0.000 0.445 153 G N 2.340 111.168 108.800 0.048 0.000 2.328 153 G HA2 0.499 4.459 3.960 0.000 0.000 0.299 153 G HA3 0.499 4.459 3.960 0.000 0.000 0.299 153 G C -0.630 174.319 174.900 0.082 0.000 1.435 153 G CA 0.332 45.474 45.100 0.068 0.000 0.865 153 G HN 1.307 nan 8.290 nan 0.000 0.601 154 G N -1.511 107.325 108.800 0.061 0.000 2.760 154 G HA2 0.585 4.545 3.960 0.000 0.000 0.246 154 G HA3 0.585 4.545 3.960 0.000 0.000 0.246 154 G C 0.443 175.334 174.900 -0.016 0.000 1.359 154 G CA 0.787 45.904 45.100 0.029 0.000 0.861 154 G HN 2.820 nan 8.290 nan 0.000 0.541 155 G N -2.111 106.672 108.800 -0.028 0.000 2.524 155 G HA2 0.645 4.605 3.960 0.000 0.000 0.306 155 G HA3 0.645 4.605 3.960 0.000 0.000 0.306 155 G C -0.044 174.827 174.900 -0.047 0.000 1.420 155 G CA 0.356 45.392 45.100 -0.106 0.000 1.086 155 G HN 1.958 nan 8.290 nan 0.000 0.591 156 Y N -0.559 119.741 120.300 0.000 0.000 2.365 156 Y HA 0.284 4.834 4.550 -0.000 0.000 0.293 156 Y C 1.571 177.590 175.900 0.199 0.000 1.119 156 Y CA 1.233 59.362 58.100 0.048 0.000 1.203 156 Y CB 0.244 38.735 38.460 0.051 0.000 1.026 156 Y HN 0.607 nan 8.280 nan 0.000 0.549 157 H N -0.290 118.604 119.070 -0.292 0.000 2.916 157 H HA 0.377 4.933 4.556 -0.000 0.000 0.262 157 H C -0.527 174.689 175.328 -0.187 0.000 1.178 157 H CA -0.096 55.863 56.048 -0.148 0.000 1.090 157 H CB 0.802 30.491 29.762 -0.123 0.000 1.657 157 H HN 0.182 nan 8.280 nan 0.000 0.601 158 T N -0.335 114.144 114.554 -0.125 0.000 2.896 158 T HA 0.635 4.985 4.350 0.000 0.000 0.297 158 T C 0.122 174.748 174.700 -0.123 0.000 1.108 158 T CA -0.827 61.194 62.100 -0.133 0.000 1.004 158 T CB 2.567 71.292 68.868 -0.239 0.000 1.159 158 T HN 0.292 nan 8.240 nan 0.000 0.499 159 G N 0.254 108.994 108.800 -0.100 0.000 2.698 159 G HA2 0.548 4.508 3.960 0.000 0.000 0.293 159 G HA3 0.548 4.508 3.960 0.000 0.000 0.293 159 G C -0.351 174.490 174.900 -0.099 0.000 1.437 159 G CA -0.858 44.171 45.100 -0.118 0.000 0.852 159 G HN 0.659 nan 8.290 nan 0.000 0.499 160 N N -0.777 117.829 118.700 -0.157 0.000 2.631 160 N HA 0.124 4.864 4.740 0.000 0.000 0.255 160 N C 2.001 177.300 175.510 -0.352 0.000 1.037 160 N CA 1.174 54.166 53.050 -0.098 0.000 0.919 160 N CB -0.320 38.247 38.487 0.134 0.000 1.708 160 N HN 0.658 nan 8.380 nan 0.000 0.530 161 A N 0.225 122.513 122.820 -0.888 0.000 2.070 161 A HA 0.172 4.492 4.320 0.000 0.000 0.220 161 A C 1.147 178.168 177.584 -0.938 0.000 1.159 161 A CA 1.497 52.667 52.037 -1.445 0.000 0.656 161 A CB -0.500 17.375 19.000 -1.874 0.000 0.800 161 A HN 0.668 nan 8.150 nan 0.000 0.453 162 S N -3.407 111.916 115.700 -0.628 0.000 2.615 162 S HA 0.510 4.980 4.470 0.000 0.000 0.269 162 S C -2.732 171.724 174.600 -0.239 0.000 1.161 162 S CA -0.515 57.433 58.200 -0.420 0.000 0.817 162 S CB 0.955 63.891 63.200 -0.439 0.000 1.131 162 S HN -0.116 nan 8.310 nan 0.000 0.467 163 P HA -0.025 nan 4.420 nan 0.000 0.219 163 P C 1.142 178.391 177.300 -0.086 0.000 1.146 163 P CA 1.774 64.817 63.100 -0.096 0.000 0.808 163 P CB -0.156 31.504 31.700 -0.067 0.000 0.779 164 V N -6.659 113.200 119.914 -0.092 0.000 3.432 164 V HA 0.682 4.802 4.120 0.000 0.000 0.298 164 V C 0.450 176.502 176.094 -0.070 0.000 1.464 164 V CA -0.145 62.119 62.300 -0.060 0.000 1.046 164 V CB -0.220 31.590 31.823 -0.023 0.000 0.887 164 V HN -0.019 nan 8.190 nan 0.000 0.441 165 A N 0.348 123.089 122.820 -0.132 0.000 2.380 165 A HA 0.809 5.129 4.320 0.000 0.000 0.315 165 A C -0.596 176.862 177.584 -0.209 0.000 1.101 165 A CA -0.525 51.440 52.037 -0.120 0.000 0.771 165 A CB 1.922 20.900 19.000 -0.035 0.000 1.287 165 A HN 0.284 nan 8.150 nan 0.000 0.436 166 E N 1.407 121.538 120.200 -0.116 0.000 2.212 166 E HA 0.412 4.762 4.350 0.000 0.000 0.270 166 E C -0.192 176.381 176.600 -0.047 0.000 0.956 166 E CA -0.566 55.772 56.400 -0.103 0.000 0.825 166 E CB 0.804 30.490 29.700 -0.024 0.000 1.167 166 E HN 0.502 nan 8.360 nan 0.000 0.400 167 F N 2.579 122.527 119.950 -0.003 0.000 2.015 167 F HA -0.312 4.216 4.527 0.001 0.000 0.297 167 F C 2.112 177.975 175.800 0.105 0.000 1.141 167 F CA 1.926 59.965 58.000 0.065 0.000 1.192 167 F CB -0.605 38.398 39.000 0.006 0.000 0.957 167 F HN 0.494 nan 8.300 nan 0.000 0.491 168 N N 0.290 119.146 118.700 0.260 0.000 2.133 168 N HA -0.185 4.555 4.740 0.000 0.000 0.193 168 N C 1.811 177.414 175.510 0.155 0.000 1.012 168 N CA 1.679 54.829 53.050 0.167 0.000 0.871 168 N CB -0.754 37.800 38.487 0.111 0.000 1.011 168 N HN 0.150 nan 8.380 nan 0.000 0.435 169 V N -0.176 119.831 119.914 0.155 0.000 2.500 169 V HA -0.055 4.065 4.120 0.000 0.000 0.243 169 V C 1.857 178.031 176.094 0.132 0.000 1.039 169 V CA 0.716 63.098 62.300 0.136 0.000 1.053 169 V CB -0.599 31.286 31.823 0.104 0.000 0.695 169 V HN 0.124 nan 8.190 nan 0.000 0.463 170 F N 0.379 120.321 119.950 -0.013 0.000 2.134 170 F HA -0.179 4.348 4.527 -0.000 0.000 0.299 170 F C 2.240 178.040 175.800 0.001 0.000 1.097 170 F CA 1.435 59.408 58.000 -0.044 0.000 1.264 170 F CB -0.189 38.725 39.000 -0.144 0.000 1.001 170 F HN 0.026 nan 8.300 nan 0.000 0.479 171 I N 0.222 120.878 120.570 0.142 0.000 2.194 171 I HA -0.267 3.903 4.170 0.000 0.000 0.246 171 I C 0.235 176.333 176.117 -0.033 0.000 1.093 171 I CA 2.059 63.404 61.300 0.075 0.000 1.355 171 I CB -0.665 37.434 38.000 0.165 0.000 1.046 171 I HN 0.207 nan 8.210 nan 0.000 0.413 172 D N -1.056 119.337 120.400 -0.011 0.000 2.586 172 D HA 0.204 4.844 4.640 0.000 0.000 0.254 172 D C -1.909 174.394 176.300 0.005 0.000 1.248 172 D CA -1.639 52.352 54.000 -0.014 0.000 0.843 172 D CB 1.011 41.827 40.800 0.027 0.000 1.332 172 D HN -0.038 nan 8.370 nan 0.000 0.523 173 P HA -0.166 nan 4.420 nan 0.000 0.215 173 P C 1.115 178.445 177.300 0.050 0.000 1.163 173 P CA 1.257 64.353 63.100 -0.006 0.000 0.894 173 P CB 0.598 32.255 31.700 -0.072 0.000 0.791 174 E N -0.335 119.873 120.200 0.013 0.000 2.065 174 E HA -0.218 4.132 4.350 0.000 0.000 0.201 174 E C 2.178 178.841 176.600 0.105 0.000 1.016 174 E CA 1.889 58.308 56.400 0.031 0.000 0.818 174 E CB -1.378 28.317 29.700 -0.009 0.000 0.749 174 E HN 0.137 nan 8.360 nan 0.000 0.453 175 A N 0.948 123.821 122.820 0.089 0.000 1.873 175 A HA -0.230 4.090 4.320 0.000 0.000 0.218 175 A C 2.416 180.106 177.584 0.177 0.000 1.193 175 A CA 2.574 54.679 52.037 0.115 0.000 0.629 175 A CB -1.181 17.875 19.000 0.092 0.000 0.826 175 A HN 0.317 nan 8.150 nan 0.000 0.447 176 A N -1.368 121.572 122.820 0.200 0.000 1.892 176 A HA -0.280 4.040 4.320 0.000 0.000 0.218 176 A C 2.171 180.000 177.584 0.409 0.000 1.188 176 A CA 1.977 54.203 52.037 0.314 0.000 0.631 176 A CB -1.071 18.086 19.000 0.262 0.000 0.822 176 A HN 0.773 nan 8.150 nan 0.000 0.447 177 H N -0.096 119.086 119.070 0.187 0.000 2.290 177 H HA -0.126 4.430 4.556 -0.000 0.000 0.298 177 H C 2.073 177.506 175.328 0.176 0.000 1.087 177 H CA 2.182 58.324 56.048 0.156 0.000 1.291 177 H CB -0.267 29.536 29.762 0.068 0.000 1.369 177 H HN 0.458 nan 8.280 nan 0.000 0.492 178 I N 0.067 120.816 120.570 0.299 0.000 2.118 178 I HA -0.311 3.859 4.170 0.000 0.000 0.241 178 I C 2.844 179.050 176.117 0.148 0.000 1.070 178 I CA 1.329 62.742 61.300 0.188 0.000 1.327 178 I CB -0.288 37.795 38.000 0.137 0.000 1.034 178 I HN 0.087 nan 8.210 nan 0.000 0.405 179 V N 0.096 120.140 119.914 0.217 0.000 2.295 179 V HA -0.299 3.821 4.120 0.000 0.000 0.246 179 V C 2.118 178.370 176.094 0.264 0.000 1.049 179 V CA 1.996 64.470 62.300 0.290 0.000 1.024 179 V CB -0.629 31.302 31.823 0.179 0.000 0.648 179 V HN 0.275 nan 8.190 nan 0.000 0.447 180 F N 0.216 120.245 119.950 0.132 0.000 2.546 180 F HA -0.018 4.509 4.527 0.000 0.000 0.298 180 F C 1.940 177.744 175.800 0.007 0.000 1.120 180 F CA 0.922 58.959 58.000 0.063 0.000 1.456 180 F CB -0.130 38.852 39.000 -0.030 0.000 1.088 180 F HN 0.228 nan 8.300 nan 0.000 0.572 181 N N -0.261 118.497 118.700 0.097 0.000 2.214 181 N HA 0.015 4.755 4.740 0.000 0.000 0.214 181 N C 0.162 175.649 175.510 -0.039 0.000 1.132 181 N CA 0.209 53.252 53.050 -0.012 0.000 0.856 181 N CB 0.312 38.721 38.487 -0.131 0.000 1.020 181 N HN 0.145 nan 8.380 nan 0.000 0.509 182 E N 0.366 120.524 120.200 -0.069 0.000 2.314 182 E HA 0.101 4.451 4.350 0.000 0.000 0.262 182 E C 0.939 177.422 176.600 -0.195 0.000 1.093 182 E CA -0.096 56.112 56.400 -0.320 0.000 0.908 182 E CB 1.109 30.259 29.700 -0.917 0.000 1.091 182 E HN 0.089 nan 8.360 nan 0.000 0.425 183 S N 0.434 116.001 115.700 -0.222 0.000 2.595 183 S HA -0.047 4.423 4.470 0.000 0.000 0.235 183 S C 0.511 175.159 174.600 0.080 0.000 0.974 183 S CA -0.130 58.034 58.200 -0.059 0.000 0.942 183 S CB -0.442 62.717 63.200 -0.070 0.000 0.766 183 S HN 0.418 nan 8.310 nan 0.000 0.536 184 W N 1.605 122.879 121.300 -0.043 0.000 2.253 184 W HA 0.545 5.205 4.660 -0.000 0.000 0.348 184 W C -0.257 176.227 176.519 -0.058 0.000 1.229 184 W CA -2.673 54.643 57.345 -0.047 0.000 1.335 184 W CB -0.619 28.809 29.460 -0.054 0.000 1.165 184 W HN -0.139 nan 8.180 nan 0.000 0.631 185 N N 0.724 119.518 118.700 0.156 0.000 2.470 185 N HA 0.265 5.005 4.740 0.000 0.000 0.268 185 N C -1.293 174.111 175.510 -0.177 0.000 1.136 185 N CA -0.156 52.894 53.050 0.000 0.000 0.961 185 N CB 1.268 39.755 38.487 -0.001 0.000 1.067 185 N HN 0.168 nan 8.380 nan 0.000 0.468 186 V N 2.275 122.089 119.914 -0.166 0.000 2.540 186 V HA 0.303 4.423 4.120 0.000 0.000 0.302 186 V C -0.012 175.963 176.094 -0.198 0.000 1.035 186 V CA -0.621 61.505 62.300 -0.290 0.000 0.873 186 V CB 1.943 33.534 31.823 -0.387 0.000 0.992 186 V HN 0.555 nan 8.190 nan 0.000 0.428 187 T N 6.049 120.459 114.554 -0.240 0.000 2.809 187 T HA 0.430 4.780 4.350 0.000 0.000 0.296 187 T C -0.271 174.304 174.700 -0.209 0.000 1.015 187 T CA -0.189 61.765 62.100 -0.243 0.000 0.954 187 T CB 0.866 69.493 68.868 -0.401 0.000 0.950 187 T HN 0.672 nan 8.240 nan 0.000 0.450 188 M N 4.948 124.494 119.600 -0.089 0.000 2.063 188 M HA 0.401 4.881 4.480 0.000 0.000 0.348 188 M C -1.123 175.170 176.300 -0.012 0.000 1.180 188 M CA -0.543 54.766 55.300 0.014 0.000 1.059 188 M CB 0.268 32.997 32.600 0.215 0.000 1.544 188 M HN 0.238 nan 8.290 nan 0.000 0.447 189 V N 6.403 126.291 119.914 -0.042 0.000 2.299 189 V HA 0.396 4.516 4.120 0.000 0.000 0.255 189 V C 0.941 177.041 176.094 0.009 0.000 1.100 189 V CA -0.361 61.917 62.300 -0.037 0.000 0.938 189 V CB -0.211 31.573 31.823 -0.066 0.000 1.139 189 V HN 1.003 nan 8.190 nan 0.000 0.490 190 G N 2.591 111.409 108.800 0.029 0.000 2.532 190 G HA2 0.459 4.419 3.960 0.000 0.000 0.291 190 G HA3 0.459 4.419 3.960 0.000 0.000 0.291 190 G C 0.869 175.734 174.900 -0.059 0.000 1.349 190 G CA -0.734 44.365 45.100 -0.000 0.000 1.038 190 G HN 0.530 nan 8.290 nan 0.000 0.518 191 L N -0.528 120.609 121.223 -0.143 0.000 2.042 191 L HA -0.125 4.215 4.340 0.000 0.000 0.210 191 L C 2.612 179.261 176.870 -0.367 0.000 1.076 191 L CA 1.745 56.410 54.840 -0.291 0.000 0.749 191 L CB -0.581 41.217 42.059 -0.436 0.000 0.893 191 L HN 0.550 nan 8.230 nan 0.000 0.432 192 D N -0.073 120.120 120.400 -0.344 0.000 2.172 192 D HA -0.257 4.383 4.640 0.000 0.000 0.196 192 D C 2.013 178.257 176.300 -0.095 0.000 0.999 192 D CA 1.159 54.978 54.000 -0.302 0.000 0.856 192 D CB -0.063 40.381 40.800 -0.593 0.000 0.934 192 D HN 0.176 nan 8.370 nan 0.000 0.453 193 L N 0.672 121.864 121.223 -0.053 0.000 2.115 193 L HA -0.036 4.305 4.340 0.000 0.000 0.200 193 L C 2.237 179.101 176.870 -0.010 0.000 1.094 193 L CA 2.069 56.905 54.840 -0.006 0.000 0.769 193 L CB -1.467 40.589 42.059 -0.004 0.000 0.931 193 L HN 0.217 nan 8.230 nan 0.000 0.455 194 T N -3.221 111.329 114.554 -0.007 0.000 2.896 194 T HA -0.255 4.095 4.350 0.000 0.000 0.270 194 T C 1.701 176.447 174.700 0.077 0.000 1.104 194 T CA 1.441 63.541 62.100 -0.001 0.000 1.115 194 T CB -0.729 68.251 68.868 0.186 0.000 0.843 194 T HN 0.365 nan 8.240 nan 0.000 0.523 195 H N 1.345 120.422 119.070 0.011 0.000 2.457 195 H HA 0.227 4.783 4.556 0.000 0.000 0.294 195 H C 1.989 177.337 175.328 0.034 0.000 1.064 195 H CA 0.676 56.744 56.048 0.033 0.000 1.330 195 H CB -0.315 29.475 29.762 0.047 0.000 1.395 195 H HN 0.455 nan 8.280 nan 0.000 0.541 196 L N -1.075 120.233 121.223 0.142 0.000 2.395 196 L HA 0.177 4.517 4.340 0.000 0.000 0.218 196 L C 1.443 178.426 176.870 0.188 0.000 1.130 196 L CA 0.514 55.443 54.840 0.149 0.000 0.826 196 L CB -0.434 41.700 42.059 0.125 0.000 0.941 196 L HN 0.088 nan 8.230 nan 0.000 0.451 197 A N 1.747 124.565 122.820 -0.002 0.000 3.051 197 A HA 0.390 4.710 4.320 0.000 0.000 0.257 197 A C 0.511 178.240 177.584 0.241 0.000 1.785 197 A CA -0.230 51.742 52.037 -0.110 0.000 1.420 197 A CB -0.973 17.683 19.000 -0.572 0.000 1.063 197 A HN 0.252 nan 8.150 nan 0.000 0.630 198 L N 0.409 121.945 121.223 0.521 0.000 2.436 198 L HA 0.338 4.678 4.340 0.000 0.000 0.265 198 L C 1.015 178.205 176.870 0.534 0.000 1.168 198 L CA -0.309 54.819 54.840 0.480 0.000 0.815 198 L CB 1.206 43.507 42.059 0.402 0.000 1.109 198 L HN 0.488 nan 8.230 nan 0.000 0.462 199 A N 1.511 124.502 122.820 0.284 0.000 3.175 199 A HA 0.340 4.660 4.320 0.000 0.000 0.289 199 A C 0.533 178.021 177.584 -0.159 0.000 1.429 199 A CA -0.553 51.498 52.037 0.023 0.000 1.155 199 A CB -0.645 18.415 19.000 0.100 0.000 1.169 199 A HN 0.754 nan 8.150 nan 0.000 0.574 200 T N -1.381 112.994 114.554 -0.298 0.000 2.855 200 T HA 0.187 4.537 4.350 0.000 0.000 0.322 200 T C -1.511 172.943 174.700 -0.411 0.000 1.088 200 T CA -0.652 61.059 62.100 -0.649 0.000 1.104 200 T CB 0.378 68.925 68.868 -0.535 0.000 0.996 200 T HN 0.192 nan 8.240 nan 0.000 0.549 201 P HA -0.063 nan 4.420 nan 0.000 0.218 201 P C 1.676 178.882 177.300 -0.158 0.000 1.148 201 P CA 1.498 64.504 63.100 -0.157 0.000 0.822 201 P CB -0.325 31.336 31.700 -0.066 0.000 0.784 202 A N -0.536 122.174 122.820 -0.184 0.000 1.908 202 A HA -0.187 4.133 4.320 0.000 0.000 0.218 202 A C 2.322 179.801 177.584 -0.174 0.000 1.181 202 A CA 2.046 53.998 52.037 -0.141 0.000 0.627 202 A CB -1.744 17.183 19.000 -0.121 0.000 0.818 202 A HN 0.052 nan 8.150 nan 0.000 0.445 203 V N 0.644 120.388 119.914 -0.283 0.000 2.295 203 V HA -0.322 3.798 4.120 0.000 0.000 0.246 203 V C 2.719 178.621 176.094 -0.319 0.000 1.049 203 V CA 2.145 64.179 62.300 -0.443 0.000 1.024 203 V CB -1.054 30.204 31.823 -0.942 0.000 0.648 203 V HN 0.672 nan 8.190 nan 0.000 0.447 204 Q N 0.535 120.187 119.800 -0.246 0.000 2.061 204 Q HA -0.320 4.020 4.340 0.000 0.000 0.204 204 Q C 2.271 178.218 176.000 -0.089 0.000 0.984 204 Q CA 2.013 57.734 55.803 -0.137 0.000 0.846 204 Q CB -0.459 28.228 28.738 -0.086 0.000 0.902 204 Q HN 0.610 nan 8.270 nan 0.000 0.421 205 K N 0.951 121.300 120.400 -0.085 0.000 2.044 205 K HA -0.181 4.139 4.320 0.000 0.000 0.210 205 K C 2.305 178.875 176.600 -0.051 0.000 1.049 205 K CA 1.153 57.407 56.287 -0.055 0.000 0.927 205 K CB -0.008 32.460 32.500 -0.053 0.000 0.713 205 K HN -0.039 nan 8.250 nan 0.000 0.443 206 R N 0.455 120.911 120.500 -0.073 0.000 2.097 206 R HA -0.139 4.201 4.340 0.000 0.000 0.236 206 R C 2.397 178.675 176.300 -0.036 0.000 1.135 206 R CA 1.914 57.980 56.100 -0.056 0.000 0.934 206 R CB -1.058 29.197 30.300 -0.075 0.000 0.846 206 R HN 0.418 nan 8.270 nan 0.000 0.431 207 V N -0.745 119.142 119.914 -0.045 0.000 2.427 207 V HA -0.159 3.961 4.120 0.000 0.000 0.248 207 V C 2.441 178.539 176.094 0.006 0.000 1.051 207 V CA 2.073 64.371 62.300 -0.004 0.000 1.048 207 V CB -0.675 31.157 31.823 0.016 0.000 0.666 207 V HN 0.230 nan 8.190 nan 0.000 0.456 208 R N 0.312 120.809 120.500 -0.004 0.000 2.120 208 R HA -0.191 4.149 4.340 0.000 0.000 0.234 208 R C 2.273 178.575 176.300 0.003 0.000 1.123 208 R CA 1.873 57.976 56.100 0.005 0.000 0.975 208 R CB -0.302 29.998 30.300 -0.001 0.000 0.866 208 R HN 0.650 nan 8.270 nan 0.000 0.446 209 E N -0.433 119.764 120.200 -0.005 0.000 2.153 209 E HA -0.138 4.212 4.350 0.000 0.000 0.194 209 E C 1.759 178.359 176.600 -0.001 0.000 0.988 209 E CA 1.330 57.727 56.400 -0.005 0.000 0.811 209 E CB 0.112 29.807 29.700 -0.009 0.000 0.746 209 E HN 0.149 nan 8.360 nan 0.000 0.466 210 V N -0.005 119.910 119.914 0.001 0.000 2.392 210 V HA -0.194 3.926 4.120 0.000 0.000 0.249 210 V C 1.578 177.672 176.094 -0.000 0.000 1.059 210 V CA 1.252 63.552 62.300 -0.001 0.000 1.051 210 V CB -1.311 30.513 31.823 0.001 0.000 0.658 210 V HN 0.534 nan 8.190 nan 0.000 0.455 211 G N 1.984 110.788 108.800 0.006 0.000 2.371 211 G HA2 -0.235 3.725 3.960 0.000 0.000 0.299 211 G HA3 -0.235 3.725 3.960 0.000 0.000 0.299 211 G C 0.175 175.079 174.900 0.006 0.000 1.014 211 G CA 0.649 45.754 45.100 0.009 0.000 1.097 211 G HN 0.936 nan 8.290 nan 0.000 0.512 212 T N -3.631 110.928 114.554 0.007 0.000 2.916 212 T HA 0.691 5.041 4.350 0.000 0.000 0.292 212 T C 1.163 175.873 174.700 0.016 0.000 1.055 212 T CA -0.344 61.754 62.100 -0.003 0.000 1.009 212 T CB 2.002 70.850 68.868 -0.032 0.000 1.118 212 T HN 0.058 nan 8.240 nan 0.000 0.497 213 K N 0.785 121.192 120.400 0.012 0.000 2.044 213 K HA -0.033 4.287 4.320 0.000 0.000 0.210 213 K C -1.008 175.641 176.600 0.082 0.000 1.049 213 K CA 1.869 58.181 56.287 0.043 0.000 0.927 213 K CB -1.153 31.356 32.500 0.016 0.000 0.713 213 K HN 0.471 nan 8.250 nan 0.000 0.443 214 P HA -0.180 nan 4.420 nan 0.000 0.215 214 P C 0.886 178.277 177.300 0.152 0.000 1.157 214 P CA 1.782 64.857 63.100 -0.042 0.000 0.868 214 P CB -0.003 31.433 31.700 -0.440 0.000 0.788 215 A N 0.207 123.067 122.820 0.067 0.000 1.865 215 A HA -0.188 4.132 4.320 0.000 0.000 0.217 215 A C 2.380 180.061 177.584 0.163 0.000 1.191 215 A CA 2.551 54.658 52.037 0.117 0.000 0.623 215 A CB -1.724 17.309 19.000 0.055 0.000 0.826 215 A HN 0.196 nan 8.150 nan 0.000 0.444 216 A N -1.086 121.818 122.820 0.140 0.000 1.883 216 A HA -0.108 4.212 4.320 0.000 0.000 0.217 216 A C 2.077 179.769 177.584 0.180 0.000 1.186 216 A CA 1.830 53.945 52.037 0.131 0.000 0.624 216 A CB -0.877 18.190 19.000 0.111 0.000 0.822 216 A HN 0.775 nan 8.150 nan 0.000 0.444 217 F N 0.058 120.073 119.950 0.108 0.000 2.043 217 F HA -0.285 4.242 4.527 0.000 0.000 0.297 217 F C 2.391 178.296 175.800 0.174 0.000 1.121 217 F CA 2.532 60.617 58.000 0.143 0.000 1.199 217 F CB -0.380 38.742 39.000 0.203 0.000 0.968 217 F HN 0.297 nan 8.300 nan 0.000 0.478 218 M N 0.029 119.833 119.600 0.339 0.000 2.073 218 M HA -0.277 4.203 4.480 0.000 0.000 0.258 218 M C 2.232 178.574 176.300 0.070 0.000 1.070 218 M CA 2.106 57.539 55.300 0.221 0.000 1.103 218 M CB -0.534 32.312 32.600 0.410 0.000 1.321 218 M HN 0.377 nan 8.290 nan 0.000 0.405 219 L N -0.340 120.938 121.223 0.091 0.000 1.989 219 L HA -0.295 4.045 4.340 0.000 0.000 0.211 219 L C 2.711 179.593 176.870 0.021 0.000 1.071 219 L CA 1.966 56.840 54.840 0.058 0.000 0.749 219 L CB -0.952 41.140 42.059 0.055 0.000 0.890 219 L HN 0.519 nan 8.230 nan 0.000 0.431 220 Q N 0.107 119.899 119.800 -0.014 0.000 2.045 220 Q HA -0.257 4.083 4.340 0.000 0.000 0.206 220 Q C 2.281 178.242 176.000 -0.065 0.000 0.991 220 Q CA 1.909 57.688 55.803 -0.040 0.000 0.851 220 Q CB 0.040 28.738 28.738 -0.067 0.000 0.911 220 Q HN 0.435 nan 8.270 nan 0.000 0.418 221 I N 0.723 121.183 120.570 -0.182 0.000 2.179 221 I HA -0.255 3.915 4.170 0.000 0.000 0.242 221 I C 2.518 178.694 176.117 0.099 0.000 1.088 221 I CA 0.738 61.952 61.300 -0.144 0.000 1.357 221 I CB -1.394 36.418 38.000 -0.313 0.000 1.051 221 I HN 0.339 nan 8.210 nan 0.000 0.409 222 L N 1.520 122.794 121.223 0.085 0.000 1.990 222 L HA -0.275 4.066 4.340 0.000 0.000 0.213 222 L C 2.189 179.153 176.870 0.155 0.000 1.072 222 L CA 2.201 57.133 54.840 0.154 0.000 0.755 222 L CB -0.906 41.229 42.059 0.127 0.000 0.889 222 L HN 0.176 nan 8.230 nan 0.000 0.432 223 D N -1.418 119.045 120.400 0.105 0.000 2.104 223 D HA -0.301 4.339 4.640 0.000 0.000 0.194 223 D C 2.069 178.414 176.300 0.076 0.000 0.994 223 D CA 1.684 55.732 54.000 0.081 0.000 0.830 223 D CB -0.322 40.511 40.800 0.056 0.000 0.959 223 D HN 0.432 nan 8.370 nan 0.000 0.452 224 F N -0.296 119.600 119.950 -0.090 0.000 2.046 224 F HA -0.251 4.276 4.527 0.000 0.000 0.297 224 F C 1.996 177.683 175.800 -0.189 0.000 1.123 224 F CA 1.660 59.546 58.000 -0.191 0.000 1.199 224 F CB -0.622 38.174 39.000 -0.340 0.000 0.972 224 F HN 0.050 nan 8.300 nan 0.000 0.474 225 Y N -0.110 120.318 120.300 0.214 0.000 2.314 225 Y HA -0.177 4.373 4.550 0.000 0.000 0.293 225 Y C 2.665 178.551 175.900 -0.022 0.000 1.129 225 Y CA 1.449 59.590 58.100 0.069 0.000 1.201 225 Y CB -0.834 37.727 38.460 0.168 0.000 0.999 225 Y HN 0.046 nan 8.280 nan 0.000 0.541 226 T N -0.071 114.576 114.554 0.155 0.000 2.684 226 T HA -0.226 4.124 4.350 0.000 0.000 0.267 226 T C 1.842 176.551 174.700 0.015 0.000 1.036 226 T CA 1.672 63.828 62.100 0.094 0.000 1.148 226 T CB -0.197 68.728 68.868 0.094 0.000 0.863 226 T HN 0.191 nan 8.240 nan 0.000 0.436 227 K N 0.286 120.655 120.400 -0.051 0.000 2.044 227 K HA -0.100 4.220 4.320 0.000 0.000 0.210 227 K C 2.184 178.710 176.600 -0.122 0.000 1.049 227 K CA 1.209 57.433 56.287 -0.106 0.000 0.927 227 K CB -0.482 31.912 32.500 -0.177 0.000 0.713 227 K HN 0.121 nan 8.250 nan 0.000 0.443 228 V N -0.357 119.451 119.914 -0.176 0.000 2.261 228 V HA -0.278 3.842 4.120 0.000 0.000 0.246 228 V C 2.434 178.503 176.094 -0.043 0.000 1.047 228 V CA 2.365 64.584 62.300 -0.135 0.000 1.015 228 V CB -1.020 30.714 31.823 -0.149 0.000 0.642 228 V HN 0.465 nan 8.190 nan 0.000 0.446 229 Y N -0.166 120.135 120.300 0.003 0.000 2.788 229 Y HA 0.235 4.785 4.550 0.000 0.000 0.224 229 Y C 2.616 178.524 175.900 0.014 0.000 0.961 229 Y CA 1.288 59.400 58.100 0.019 0.000 1.023 229 Y CB -1.372 37.113 38.460 0.043 0.000 1.053 229 Y HN 0.254 nan 8.280 nan 0.000 0.465 230 E N 1.046 121.265 120.200 0.032 0.000 2.273 230 E HA -0.141 4.209 4.350 0.000 0.000 0.198 230 E C 1.700 178.297 176.600 -0.005 0.000 1.002 230 E CA 2.241 58.654 56.400 0.021 0.000 0.828 230 E CB -1.492 28.235 29.700 0.043 0.000 0.747 230 E HN 1.018 nan 8.360 nan 0.000 0.491 231 K N -0.095 120.299 120.400 -0.009 0.000 2.569 231 K HA 0.422 4.742 4.320 0.000 0.000 0.193 231 K C 1.973 178.549 176.600 -0.039 0.000 1.026 231 K CA 1.262 57.532 56.287 -0.028 0.000 1.093 231 K CB -1.119 31.363 32.500 -0.031 0.000 0.849 231 K HN 0.733 nan 8.250 nan 0.000 0.509 232 E N -0.727 119.454 120.200 -0.032 0.000 2.371 232 E HA 0.169 4.519 4.350 0.000 0.000 0.194 232 E C 1.144 177.723 176.600 -0.035 0.000 1.012 232 E CA 0.905 57.286 56.400 -0.032 0.000 0.860 232 E CB -0.748 28.939 29.700 -0.022 0.000 0.811 232 E HN 1.041 nan 8.360 nan 0.000 0.502 233 H N -2.518 116.527 119.070 -0.041 0.000 2.771 233 H HA 0.703 5.259 4.556 0.000 0.000 0.344 233 H C 0.200 175.481 175.328 -0.077 0.000 1.260 233 H CA -0.143 55.874 56.048 -0.052 0.000 1.276 233 H CB 0.787 30.520 29.762 -0.049 0.000 1.881 233 H HN 0.336 nan 8.280 nan 0.000 0.615 234 D N 1.006 121.350 120.400 -0.093 0.000 2.767 234 D HA 0.496 5.136 4.640 0.000 0.000 0.241 234 D C 0.090 176.262 176.300 -0.213 0.000 1.187 234 D CA 0.153 54.072 54.000 -0.135 0.000 0.999 234 D CB -0.892 39.841 40.800 -0.111 0.000 1.042 234 D HN 0.993 nan 8.370 nan 0.000 0.510 235 T N -2.559 111.849 114.554 -0.243 0.000 3.012 235 T HA 0.446 4.796 4.350 0.000 0.000 0.330 235 T C -0.321 174.213 174.700 -0.277 0.000 1.321 235 T CA -0.829 61.061 62.100 -0.350 0.000 1.067 235 T CB 0.348 69.108 68.868 -0.179 0.000 1.235 235 T HN 0.266 nan 8.240 nan 0.000 0.479 236 Y N 0.956 121.258 120.300 0.003 0.000 2.641 236 Y HA 0.416 4.966 4.550 0.000 0.000 0.351 236 Y C 1.675 177.593 175.900 0.030 0.000 1.269 236 Y CA 0.312 58.423 58.100 0.019 0.000 1.485 236 Y CB 0.158 38.638 38.460 0.033 0.000 1.364 236 Y HN 1.037 nan 8.280 nan 0.000 0.651 237 G N 0.532 109.466 108.800 0.224 0.000 2.547 237 G HA2 0.578 4.538 3.960 0.000 0.000 0.291 237 G HA3 0.578 4.538 3.960 0.000 0.000 0.291 237 G C -1.145 173.857 174.900 0.171 0.000 1.211 237 G CA -1.010 44.185 45.100 0.158 0.000 0.950 237 G HN 0.610 nan 8.290 nan 0.000 0.504 238 K N -1.285 119.182 120.400 0.110 0.000 2.527 238 K HA 0.559 4.879 4.320 0.000 0.000 0.260 238 K C -0.984 175.550 176.600 -0.111 0.000 0.937 238 K CA -0.841 55.467 56.287 0.034 0.000 0.826 238 K CB 1.981 34.437 32.500 -0.073 0.000 1.359 238 K HN 0.499 nan 8.250 nan 0.000 0.434 239 V N -0.114 119.765 119.914 -0.058 0.000 2.539 239 V HA 0.391 4.511 4.120 0.000 0.000 0.292 239 V C -0.026 175.895 176.094 -0.288 0.000 1.045 239 V CA -0.245 62.024 62.300 -0.052 0.000 0.945 239 V CB 0.841 32.752 31.823 0.145 0.000 0.993 239 V HN 0.955 nan 8.190 nan 0.000 0.464 240 H N 1.238 120.329 119.070 0.036 0.000 2.329 240 H HA 0.211 4.767 4.556 0.000 0.000 0.285 240 H C 1.490 176.811 175.328 -0.013 0.000 1.062 240 H CA 0.944 56.989 56.048 -0.006 0.000 1.511 240 H CB -0.443 29.331 29.762 0.020 0.000 1.471 240 H HN 0.648 nan 8.280 nan 0.000 0.613 241 D N 1.682 122.181 120.400 0.165 0.000 2.242 241 D HA -0.191 4.449 4.640 0.000 0.000 0.190 241 D C -0.766 175.578 176.300 0.073 0.000 1.012 241 D CA 2.158 56.209 54.000 0.085 0.000 0.875 241 D CB -1.586 39.249 40.800 0.059 0.000 0.922 241 D HN 0.397 nan 8.370 nan 0.000 0.448 242 P HA -0.124 nan 4.420 nan 0.000 0.217 242 P C 1.290 178.706 177.300 0.194 0.000 1.148 242 P CA 1.030 64.215 63.100 0.141 0.000 0.828 242 P CB -0.192 31.621 31.700 0.188 0.000 0.783 243 C N -0.106 119.250 119.300 0.093 0.000 2.413 243 C HA -0.051 4.409 4.460 0.000 0.000 0.277 243 C C 3.135 178.162 174.990 0.061 0.000 1.265 243 C CA 1.158 60.170 59.018 -0.010 0.000 1.752 243 C CB -1.795 25.813 27.740 -0.220 0.000 1.998 243 C HN 0.273 nan 8.230 nan 0.000 0.489 244 A N 0.491 123.340 122.820 0.049 0.000 1.858 244 A HA -0.092 4.228 4.320 0.000 0.000 0.216 244 A C 2.288 179.933 177.584 0.101 0.000 1.190 244 A CA 2.201 54.267 52.037 0.049 0.000 0.617 244 A CB -0.792 18.216 19.000 0.014 0.000 0.827 244 A HN 0.355 nan 8.150 nan 0.000 0.443 245 V N 0.135 120.100 119.914 0.085 0.000 2.287 245 V HA -0.287 3.833 4.120 0.000 0.000 0.248 245 V C 3.057 179.206 176.094 0.092 0.000 1.053 245 V CA 2.020 64.367 62.300 0.077 0.000 1.027 245 V CB -1.497 30.363 31.823 0.062 0.000 0.646 245 V HN 0.624 nan 8.190 nan 0.000 0.447 246 A N -0.612 122.284 122.820 0.127 0.000 1.892 246 A HA -0.324 3.996 4.320 0.000 0.000 0.218 246 A C 2.187 179.839 177.584 0.114 0.000 1.188 246 A CA 2.383 54.497 52.037 0.128 0.000 0.631 246 A CB -0.925 18.238 19.000 0.270 0.000 0.822 246 A HN 0.685 nan 8.150 nan 0.000 0.447 247 Y N 0.570 120.885 120.300 0.025 0.000 2.165 247 Y HA -0.207 4.344 4.550 0.000 0.000 0.286 247 Y C 2.285 178.182 175.900 -0.004 0.000 1.155 247 Y CA 2.059 60.163 58.100 0.006 0.000 1.164 247 Y CB -0.286 38.169 38.460 -0.008 0.000 0.978 247 Y HN 0.069 nan 8.280 nan 0.000 0.513 248 V N 0.817 120.767 119.914 0.060 0.000 2.490 248 V HA -0.324 3.796 4.120 0.000 0.000 0.250 248 V C 2.272 178.302 176.094 -0.106 0.000 1.061 248 V CA 2.073 64.349 62.300 -0.040 0.000 1.064 248 V CB -0.592 31.253 31.823 0.036 0.000 0.670 248 V HN 0.493 nan 8.190 nan 0.000 0.461 249 I N -0.396 120.134 120.570 -0.068 0.000 2.353 249 I HA -0.021 4.149 4.170 0.000 0.000 0.248 249 I C 0.661 176.719 176.117 -0.098 0.000 1.119 249 I CA 1.120 62.380 61.300 -0.066 0.000 1.417 249 I CB 0.090 38.068 38.000 -0.037 0.000 1.078 249 I HN 0.332 nan 8.210 nan 0.000 0.421 250 D N -0.272 120.048 120.400 -0.135 0.000 2.354 250 D HA 0.164 4.804 4.640 0.000 0.000 0.230 250 D C -2.214 173.952 176.300 -0.223 0.000 1.361 250 D CA -1.658 52.256 54.000 -0.143 0.000 0.992 250 D CB 1.514 42.274 40.800 -0.067 0.000 1.409 250 D HN -0.230 nan 8.370 nan 0.000 0.573 251 P HA -0.085 nan 4.420 nan 0.000 0.223 251 P C 1.162 178.401 177.300 -0.102 0.000 1.144 251 P CA 1.175 63.987 63.100 -0.478 0.000 0.783 251 P CB 0.069 31.501 31.700 -0.446 0.000 0.771 252 T N -4.338 110.181 114.554 -0.059 0.000 3.252 252 T HA 0.049 4.399 4.350 0.000 0.000 0.250 252 T C 1.290 176.014 174.700 0.040 0.000 1.123 252 T CA 0.129 62.234 62.100 0.008 0.000 1.006 252 T CB -1.122 67.747 68.868 0.002 0.000 0.992 252 T HN -0.114 nan 8.240 nan 0.000 0.547 253 V N 1.192 121.136 119.914 0.050 0.000 3.041 253 V HA 0.292 4.412 4.120 0.000 0.000 0.260 253 V C 1.045 177.194 176.094 0.092 0.000 1.105 253 V CA 0.997 63.344 62.300 0.080 0.000 1.125 253 V CB -1.151 30.732 31.823 0.099 0.000 0.730 253 V HN 0.833 nan 8.190 nan 0.000 0.479 254 M N -1.036 118.635 119.600 0.119 0.000 2.520 254 M HA 0.554 5.034 4.480 0.000 0.000 0.280 254 M C -0.617 175.757 176.300 0.122 0.000 1.232 254 M CA -0.579 54.786 55.300 0.109 0.000 0.892 254 M CB 2.103 34.763 32.600 0.100 0.000 1.728 254 M HN -0.007 nan 8.290 nan 0.000 0.475 255 T N 0.052 114.661 114.554 0.091 0.000 2.882 255 T HA 0.750 5.100 4.350 0.000 0.000 0.287 255 T C 0.079 174.825 174.700 0.077 0.000 0.992 255 T CA 0.008 62.158 62.100 0.083 0.000 1.076 255 T CB 1.248 70.155 68.868 0.066 0.000 0.961 255 T HN 0.932 nan 8.240 nan 0.000 0.490 256 T N -0.296 114.301 114.554 0.072 0.000 2.906 256 T HA 0.673 5.024 4.350 0.000 0.000 0.295 256 T C -1.106 173.615 174.700 0.035 0.000 1.075 256 T CA -0.945 61.181 62.100 0.042 0.000 1.005 256 T CB 2.151 71.034 68.868 0.024 0.000 1.136 256 T HN 0.803 nan 8.240 nan 0.000 0.498 257 E N 0.166 120.377 120.200 0.017 0.000 2.234 257 E HA 0.391 4.741 4.350 0.000 0.000 0.266 257 E C -0.655 175.933 176.600 -0.020 0.000 0.877 257 E CA -0.793 55.621 56.400 0.024 0.000 0.758 257 E CB 1.355 31.103 29.700 0.080 0.000 1.170 257 E HN 0.479 nan 8.360 nan 0.000 0.415 258 R N 2.950 123.441 120.500 -0.015 0.000 2.248 258 R HA 0.258 4.598 4.340 0.000 0.000 0.337 258 R C -0.696 175.554 176.300 -0.082 0.000 1.085 258 R CA -0.234 55.842 56.100 -0.040 0.000 0.934 258 R CB 0.233 30.524 30.300 -0.014 0.000 1.034 258 R HN 0.339 nan 8.270 nan 0.000 0.465 259 V N 0.853 120.672 119.914 -0.157 0.000 2.888 259 V HA 0.528 4.648 4.120 0.000 0.000 0.309 259 V C -2.621 173.341 176.094 -0.220 0.000 1.114 259 V CA -2.864 59.285 62.300 -0.252 0.000 0.940 259 V CB 2.229 33.709 31.823 -0.572 0.000 1.021 259 V HN 0.488 nan 8.190 nan 0.000 0.426 260 P HA 0.290 nan 4.420 nan 0.000 0.268 260 P C -0.724 176.486 177.300 -0.150 0.000 1.205 260 P CA 0.180 63.210 63.100 -0.116 0.000 0.771 260 P CB 1.261 32.910 31.700 -0.086 0.000 0.858 261 V N 2.609 122.472 119.914 -0.084 0.000 2.760 261 V HA 0.501 4.621 4.120 0.000 0.000 0.309 261 V C -0.295 175.711 176.094 -0.148 0.000 1.077 261 V CA -0.321 61.898 62.300 -0.134 0.000 0.910 261 V CB 2.262 34.017 31.823 -0.114 0.000 1.008 261 V HN 0.521 nan 8.190 nan 0.000 0.424 262 D N 1.779 122.050 120.400 -0.214 0.000 2.579 262 D HA 0.593 5.233 4.640 0.000 0.000 0.257 262 D C -1.478 174.688 176.300 -0.223 0.000 1.176 262 D CA -0.436 53.447 54.000 -0.196 0.000 0.914 262 D CB 2.242 42.988 40.800 -0.090 0.000 1.431 262 D HN 0.264 nan 8.370 nan 0.000 0.454 263 I N 1.723 122.228 120.570 -0.108 0.000 2.362 263 I HA 0.255 4.425 4.170 0.000 0.000 0.289 263 I C 0.303 176.471 176.117 0.086 0.000 0.994 263 I CA -0.786 60.500 61.300 -0.023 0.000 1.158 263 I CB 0.808 38.841 38.000 0.055 0.000 1.315 263 I HN 0.358 nan 8.210 nan 0.000 0.451 264 E N 5.701 125.915 120.200 0.024 0.000 2.344 264 E HA 0.219 4.569 4.350 0.000 0.000 0.270 264 E C -0.094 176.514 176.600 0.013 0.000 1.021 264 E CA 0.310 56.725 56.400 0.025 0.000 0.887 264 E CB 0.861 30.570 29.700 0.014 0.000 0.997 264 E HN 0.595 nan 8.360 nan 0.000 0.429 265 L N 3.448 124.663 121.223 -0.013 0.000 2.717 265 L HA 0.222 4.562 4.340 0.000 0.000 0.239 265 L C 0.790 177.630 176.870 -0.051 0.000 1.086 265 L CA 0.487 55.296 54.840 -0.052 0.000 0.897 265 L CB -0.020 41.968 42.059 -0.118 0.000 1.214 265 L HN 0.674 nan 8.230 nan 0.000 0.508 266 N N -0.706 117.973 118.700 -0.034 0.000 2.299 266 N HA 0.130 4.870 4.740 0.000 0.000 0.246 266 N C 0.585 176.088 175.510 -0.012 0.000 1.254 266 N CA -0.326 52.707 53.050 -0.029 0.000 0.879 266 N CB 0.715 39.183 38.487 -0.032 0.000 1.214 266 N HN 0.014 nan 8.380 nan 0.000 0.510 267 G N 0.043 108.841 108.800 -0.002 0.000 2.355 267 G HA2 0.433 4.393 3.960 0.000 0.000 0.276 267 G HA3 0.433 4.393 3.960 0.000 0.000 0.276 267 G C 1.023 175.931 174.900 0.015 0.000 1.198 267 G CA -0.238 44.867 45.100 0.007 0.000 0.876 267 G HN 0.264 nan 8.290 nan 0.000 0.478 268 A N 2.537 125.364 122.820 0.012 0.000 1.917 268 A HA -0.093 4.227 4.320 0.000 0.000 0.219 268 A C 2.049 179.649 177.584 0.026 0.000 1.182 268 A CA 1.586 53.633 52.037 0.016 0.000 0.633 268 A CB -0.192 18.814 19.000 0.010 0.000 0.819 268 A HN 0.655 nan 8.150 nan 0.000 0.448 269 L N -1.959 119.278 121.223 0.023 0.000 2.672 269 L HA 0.092 4.432 4.340 0.000 0.000 0.236 269 L C 2.098 178.985 176.870 0.029 0.000 1.092 269 L CA 0.940 55.793 54.840 0.022 0.000 0.887 269 L CB -0.038 42.025 42.059 0.006 0.000 1.168 269 L HN 0.443 nan 8.230 nan 0.000 0.502 270 T N -4.502 110.071 114.554 0.031 0.000 3.040 270 T HA 0.072 4.422 4.350 0.000 0.000 0.250 270 T C 0.907 175.641 174.700 0.057 0.000 1.058 270 T CA -0.097 62.023 62.100 0.034 0.000 0.988 270 T CB -0.366 68.514 68.868 0.021 0.000 0.993 270 T HN -0.020 nan 8.240 nan 0.000 0.519 271 T N 2.557 117.151 114.554 0.068 0.000 2.849 271 T HA 0.372 4.722 4.350 0.000 0.000 0.289 271 T C 1.505 176.278 174.700 0.123 0.000 1.010 271 T CA 1.350 63.483 62.100 0.056 0.000 1.161 271 T CB -0.177 68.698 68.868 0.012 0.000 0.989 271 T HN 0.859 nan 8.240 nan 0.000 0.523 272 G N 3.208 112.049 108.800 0.067 0.000 2.194 272 G HA2 -0.248 3.712 3.960 0.000 0.000 0.236 272 G HA3 -0.248 3.712 3.960 0.000 0.000 0.236 272 G C 0.165 175.113 174.900 0.079 0.000 0.987 272 G CA 0.124 45.288 45.100 0.108 0.000 0.635 272 G HN 0.819 nan 8.290 nan 0.000 0.520 273 M N 2.653 122.280 119.600 0.045 0.000 2.233 273 M HA 0.543 5.023 4.480 0.000 0.000 0.350 273 M C 0.757 177.031 176.300 -0.044 0.000 1.176 273 M CA 0.644 55.947 55.300 0.005 0.000 1.150 273 M CB 0.707 33.313 32.600 0.011 0.000 1.530 273 M HN 0.386 nan 8.290 nan 0.000 0.459 274 T N 2.868 117.379 114.554 -0.071 0.000 2.875 274 T HA 0.436 4.786 4.350 0.000 0.000 0.307 274 T C -0.174 174.471 174.700 -0.092 0.000 1.013 274 T CA -0.953 61.049 62.100 -0.163 0.000 0.970 274 T CB -0.468 68.284 68.868 -0.192 0.000 0.986 274 T HN 0.497 nan 8.240 nan 0.000 0.536 275 V N 2.925 122.779 119.914 -0.100 0.000 2.439 275 V HA 0.539 4.659 4.120 0.000 0.000 0.271 275 V C 0.696 176.731 176.094 -0.099 0.000 1.040 275 V CA -0.683 61.586 62.300 -0.051 0.000 1.002 275 V CB -0.297 31.503 31.823 -0.037 0.000 1.000 275 V HN 1.098 nan 8.190 nan 0.000 0.477 276 A N 3.652 126.422 122.820 -0.084 0.000 2.304 276 A HA 0.542 4.862 4.320 0.000 0.000 0.314 276 A C -0.289 177.114 177.584 -0.302 0.000 1.187 276 A CA -0.551 51.317 52.037 -0.282 0.000 0.810 276 A CB 0.808 19.542 19.000 -0.443 0.000 1.183 276 A HN 0.722 nan 8.150 nan 0.000 0.487 277 D N 2.680 122.896 120.400 -0.307 0.000 2.453 277 D HA 0.283 4.923 4.640 0.000 0.000 0.223 277 D C -0.160 176.008 176.300 -0.220 0.000 1.183 277 D CA -0.038 53.861 54.000 -0.169 0.000 0.933 277 D CB -0.233 40.509 40.800 -0.096 0.000 1.038 277 D HN 0.432 nan 8.370 nan 0.000 0.513 278 F N 1.630 121.574 119.950 -0.011 0.000 2.797 278 F HA 0.174 4.701 4.527 -0.000 0.000 0.302 278 F C 1.547 177.359 175.800 0.020 0.000 1.130 278 F CA -0.304 57.685 58.000 -0.018 0.000 1.387 278 F CB 0.180 39.165 39.000 -0.025 0.000 1.107 278 F HN -0.053 nan 8.300 nan 0.000 0.577 279 R N 0.058 120.661 120.500 0.171 0.000 2.697 279 R HA -0.100 4.240 4.340 0.000 0.000 0.265 279 R C 1.135 177.550 176.300 0.192 0.000 1.009 279 R CA 0.153 56.342 56.100 0.147 0.000 1.099 279 R CB 0.083 30.448 30.300 0.108 0.000 0.965 279 R HN 0.304 nan 8.270 nan 0.000 0.428 280 Y N 1.979 122.311 120.300 0.053 0.000 1.807 280 Y HA -0.316 4.233 4.550 -0.000 0.000 0.160 280 Y C -0.718 175.201 175.900 0.031 0.000 1.054 280 Y CA 1.161 59.284 58.100 0.039 0.000 0.792 280 Y CB -0.880 37.597 38.460 0.028 0.000 0.659 280 Y HN 0.497 nan 8.280 nan 0.000 0.624 281 P HA 0.179 nan 4.420 nan 0.000 0.291 281 P C -1.354 175.968 177.300 0.037 0.000 1.340 281 P CA 0.111 63.225 63.100 0.023 0.000 0.799 281 P CB 0.781 32.462 31.700 -0.032 0.000 0.917 282 R N 4.213 124.732 120.500 0.032 0.000 2.390 282 R HA 0.373 4.713 4.340 0.000 0.000 0.291 282 R C -1.795 174.506 176.300 0.001 0.000 1.070 282 R CA -1.734 54.376 56.100 0.017 0.000 1.014 282 R CB -0.423 29.891 30.300 0.023 0.000 1.007 282 R HN 0.449 nan 8.270 nan 0.000 0.466 283 P HA 0.074 nan 4.420 nan 0.000 0.269 283 P C 0.189 177.485 177.300 -0.007 0.000 1.209 283 P CA -0.266 62.829 63.100 -0.008 0.000 0.776 283 P CB 0.805 32.498 31.700 -0.012 0.000 0.876 284 K N 1.218 121.615 120.400 -0.005 0.000 2.057 284 K HA -0.021 4.299 4.320 0.000 0.000 0.206 284 K C 0.405 177.004 176.600 -0.001 0.000 1.050 284 K CA 1.023 57.309 56.287 -0.002 0.000 0.935 284 K CB -0.265 32.233 32.500 -0.003 0.000 0.715 284 K HN 0.444 nan 8.250 nan 0.000 0.439 285 N N 0.789 119.488 118.700 -0.001 0.000 2.444 285 N HA 0.134 4.874 4.740 0.000 0.000 0.262 285 N C -1.337 174.173 175.510 0.000 0.000 0.974 285 N CA -0.253 52.799 53.050 0.002 0.000 0.933 285 N CB 1.611 40.100 38.487 0.004 0.000 1.137 285 N HN 0.053 nan 8.380 nan 0.000 0.498 286 C N 2.782 122.083 119.300 0.001 0.000 2.442 286 C HA 0.338 4.798 4.460 0.000 0.000 0.335 286 C C 1.273 176.267 174.990 0.007 0.000 1.134 286 C CA -0.684 58.332 59.018 -0.002 0.000 1.344 286 C CB -0.095 27.635 27.740 -0.017 0.000 1.956 286 C HN 0.769 nan 8.230 nan 0.000 0.438 287 R N 1.922 122.434 120.500 0.020 0.000 2.307 287 R HA 0.090 4.431 4.340 0.000 0.000 0.199 287 R C 0.866 177.177 176.300 0.018 0.000 1.000 287 R CA 0.627 56.746 56.100 0.032 0.000 1.023 287 R CB -0.238 30.099 30.300 0.063 0.000 0.908 287 R HN 0.762 nan 8.270 nan 0.000 0.473 288 T N -0.854 113.708 114.554 0.013 0.000 2.918 288 T HA 0.472 4.822 4.350 0.000 0.000 0.286 288 T C -0.678 174.008 174.700 -0.022 0.000 1.026 288 T CA -0.936 61.169 62.100 0.008 0.000 1.031 288 T CB 2.009 70.920 68.868 0.072 0.000 1.046 288 T HN 0.270 nan 8.240 nan 0.000 0.479 289 Q N 0.301 120.080 119.800 -0.035 0.000 2.435 289 Q HA 0.655 4.995 4.340 0.000 0.000 0.282 289 Q C -1.433 174.532 176.000 -0.059 0.000 1.020 289 Q CA -1.325 54.443 55.803 -0.057 0.000 0.820 289 Q CB 2.058 30.768 28.738 -0.047 0.000 1.436 289 Q HN 0.813 nan 8.270 nan 0.000 0.395 290 V N -1.288 118.588 119.914 -0.063 0.000 2.667 290 V HA 0.971 5.091 4.120 0.000 0.000 0.308 290 V C 0.011 176.111 176.094 0.008 0.000 1.048 290 V CA -0.439 61.853 62.300 -0.014 0.000 0.928 290 V CB 1.193 33.009 31.823 -0.013 0.000 1.004 290 V HN 1.005 nan 8.190 nan 0.000 0.444 291 A N 3.173 126.014 122.820 0.036 0.000 2.388 291 A HA 0.703 5.023 4.320 0.000 0.000 0.257 291 A C 0.487 178.156 177.584 0.141 0.000 1.095 291 A CA 0.112 52.171 52.037 0.037 0.000 0.791 291 A CB 1.024 20.016 19.000 -0.013 0.000 1.029 291 A HN 1.233 nan 8.150 nan 0.000 0.489 292 V N 1.861 121.841 119.914 0.110 0.000 3.671 292 V HA 0.226 4.346 4.120 0.000 0.000 0.202 292 V C 0.699 176.855 176.094 0.102 0.000 1.188 292 V CA 0.996 63.383 62.300 0.145 0.000 1.325 292 V CB -0.556 31.327 31.823 0.100 0.000 1.470 292 V HN 0.869 nan 8.190 nan 0.000 0.520 293 K N 0.885 121.332 120.400 0.079 0.000 2.138 293 K HA 0.607 4.927 4.320 0.000 0.000 0.263 293 K C -1.135 175.503 176.600 0.063 0.000 0.965 293 K CA -0.382 55.948 56.287 0.071 0.000 0.868 293 K CB 1.655 34.196 32.500 0.068 0.000 1.083 293 K HN 0.260 nan 8.250 nan 0.000 0.443 294 L N 2.560 123.818 121.223 0.060 0.000 2.334 294 L HA 0.426 4.766 4.340 0.000 0.000 0.276 294 L C -0.971 175.954 176.870 0.092 0.000 1.014 294 L CA -0.305 54.558 54.840 0.039 0.000 0.815 294 L CB 1.758 43.793 42.059 -0.040 0.000 1.268 294 L HN 0.726 nan 8.230 nan 0.000 0.428 295 D N 3.373 123.828 120.400 0.092 0.000 2.483 295 D HA 0.009 4.649 4.640 0.000 0.000 0.220 295 D C 1.030 177.444 176.300 0.191 0.000 1.173 295 D CA 0.035 54.120 54.000 0.140 0.000 0.964 295 D CB -0.013 40.855 40.800 0.113 0.000 1.046 295 D HN 0.577 nan 8.370 nan 0.000 0.517 296 F N 2.941 122.962 119.950 0.118 0.000 2.048 296 F HA -0.344 4.183 4.527 -0.000 0.000 0.296 296 F C 1.715 177.701 175.800 0.311 0.000 1.109 296 F CA 1.977 60.103 58.000 0.209 0.000 1.214 296 F CB 0.271 39.394 39.000 0.205 0.000 0.963 296 F HN 0.331 nan 8.300 nan 0.000 0.491 297 D N -0.074 120.593 120.400 0.444 0.000 2.084 297 D HA -0.220 4.420 4.640 0.000 0.000 0.194 297 D C 2.237 178.645 176.300 0.180 0.000 0.990 297 D CA 1.509 55.706 54.000 0.328 0.000 0.826 297 D CB -0.584 40.377 40.800 0.268 0.000 0.971 297 D HN 0.333 nan 8.370 nan 0.000 0.453 298 K N 0.068 120.553 120.400 0.141 0.000 2.113 298 K HA -0.192 4.128 4.320 0.000 0.000 0.208 298 K C 2.190 178.814 176.600 0.040 0.000 1.047 298 K CA 0.843 57.179 56.287 0.081 0.000 0.928 298 K CB -0.243 32.303 32.500 0.077 0.000 0.716 298 K HN 0.030 nan 8.250 nan 0.000 0.446 299 F N 0.063 119.935 119.950 -0.130 0.000 2.031 299 F HA -0.202 4.325 4.527 0.000 0.000 0.295 299 F C 1.729 177.333 175.800 -0.328 0.000 1.133 299 F CA 1.775 59.601 58.000 -0.290 0.000 1.188 299 F CB -0.792 37.916 39.000 -0.486 0.000 0.974 299 F HN 0.099 nan 8.300 nan 0.000 0.473 300 W N 0.121 121.211 121.300 -0.350 0.000 2.342 300 W HA -0.232 4.428 4.660 0.000 0.000 0.297 300 W C 2.721 179.064 176.519 -0.293 0.000 1.213 300 W CA 1.389 58.476 57.345 -0.430 0.000 1.251 300 W CB -1.045 28.258 29.460 -0.262 0.000 1.136 300 W HN 0.112 nan 8.180 nan 0.000 0.526 301 C N -0.265 119.053 119.300 0.030 0.000 2.401 301 C HA -0.235 4.225 4.460 0.000 0.000 0.276 301 C C 2.624 177.579 174.990 -0.058 0.000 1.233 301 C CA 0.775 59.800 59.018 0.012 0.000 1.753 301 C CB -1.547 26.207 27.740 0.024 0.000 2.029 301 C HN 0.328 nan 8.230 nan 0.000 0.478 302 L N 0.426 121.565 121.223 -0.140 0.000 2.046 302 L HA -0.145 4.195 4.340 0.000 0.000 0.208 302 L C 2.625 179.393 176.870 -0.170 0.000 1.077 302 L CA 1.326 56.073 54.840 -0.155 0.000 0.747 302 L CB -0.826 41.118 42.059 -0.192 0.000 0.896 302 L HN 0.238 nan 8.230 nan 0.000 0.432 303 V N 0.011 119.755 119.914 -0.284 0.000 2.261 303 V HA -0.303 3.817 4.120 0.000 0.000 0.246 303 V C 2.474 178.555 176.094 -0.022 0.000 1.047 303 V CA 1.553 63.744 62.300 -0.181 0.000 1.015 303 V CB -0.429 31.246 31.823 -0.246 0.000 0.642 303 V HN 0.254 nan 8.190 nan 0.000 0.446 304 I N 0.757 121.337 120.570 0.018 0.000 2.091 304 I HA -0.293 3.877 4.170 0.000 0.000 0.239 304 I C 2.476 178.592 176.117 -0.001 0.000 1.061 304 I CA 2.575 63.894 61.300 0.031 0.000 1.317 304 I CB -1.388 36.633 38.000 0.036 0.000 1.031 304 I HN 0.472 nan 8.210 nan 0.000 0.401 305 D N 0.794 121.184 120.400 -0.017 0.000 2.133 305 D HA -0.216 4.424 4.640 0.000 0.000 0.192 305 D C 2.135 178.415 176.300 -0.032 0.000 1.001 305 D CA 2.116 56.101 54.000 -0.026 0.000 0.844 305 D CB 0.064 40.845 40.800 -0.033 0.000 0.944 305 D HN 0.330 nan 8.370 nan 0.000 0.447 306 A N 0.019 122.818 122.820 -0.034 0.000 1.877 306 A HA -0.116 4.204 4.320 0.000 0.000 0.216 306 A C 2.510 180.072 177.584 -0.036 0.000 1.186 306 A CA 1.308 53.327 52.037 -0.031 0.000 0.620 306 A CB -0.951 18.044 19.000 -0.008 0.000 0.822 306 A HN 0.404 nan 8.150 nan 0.000 0.443 307 L N -1.036 120.174 121.223 -0.022 0.000 2.042 307 L HA -0.246 4.094 4.340 0.000 0.000 0.210 307 L C 2.672 179.506 176.870 -0.060 0.000 1.076 307 L CA 1.923 56.732 54.840 -0.052 0.000 0.749 307 L CB -0.520 41.535 42.059 -0.007 0.000 0.893 307 L HN 0.507 nan 8.230 nan 0.000 0.432 308 E N -0.232 119.946 120.200 -0.038 0.000 2.058 308 E HA -0.247 4.103 4.350 0.000 0.000 0.194 308 E C 2.310 178.882 176.600 -0.047 0.000 0.997 308 E CA 1.280 57.659 56.400 -0.036 0.000 0.801 308 E CB 0.073 29.758 29.700 -0.025 0.000 0.746 308 E HN 0.295 nan 8.360 nan 0.000 0.450 309 R N -0.032 120.435 120.500 -0.054 0.000 2.081 309 R HA -0.113 4.227 4.340 0.000 0.000 0.235 309 R C 2.282 178.534 176.300 -0.079 0.000 1.131 309 R CA 1.168 57.228 56.100 -0.066 0.000 0.960 309 R CB -0.245 30.008 30.300 -0.078 0.000 0.856 309 R HN 0.181 nan 8.270 nan 0.000 0.436 310 I N -0.077 120.440 120.570 -0.087 0.000 2.179 310 I HA -0.177 3.993 4.170 0.000 0.000 0.242 310 I C 1.674 177.751 176.117 -0.065 0.000 1.088 310 I CA 1.447 62.699 61.300 -0.079 0.000 1.357 310 I CB -0.570 37.366 38.000 -0.106 0.000 1.051 310 I HN 0.471 nan 8.210 nan 0.000 0.409 311 G N 0.234 108.991 108.800 -0.071 0.000 2.528 311 G HA2 -0.282 3.678 3.960 0.000 0.000 0.262 311 G HA3 -0.282 3.678 3.960 0.000 0.000 0.262 311 G C -0.195 174.670 174.900 -0.057 0.000 1.200 311 G CA 0.099 45.166 45.100 -0.054 0.000 0.951 311 G HN 0.291 nan 8.290 nan 0.000 0.566 312 D N 2.233 122.610 120.400 -0.039 0.000 2.438 312 D HA 0.517 5.157 4.640 0.000 0.000 0.257 312 D C -1.456 174.828 176.300 -0.026 0.000 1.148 312 D CA -0.558 53.421 54.000 -0.034 0.000 0.902 312 D CB 0.905 41.692 40.800 -0.022 0.000 1.062 312 D HN 0.291 nan 8.370 nan 0.000 0.518 313 P HA 0.000 nan 4.420 nan 0.000 0.216 313 P CA 0.000 63.091 63.100 -0.015 0.000 0.800 313 P CB 0.000 31.691 31.700 -0.015 0.000 0.726