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 3n39_1_B DATA FIRST_RESID 6 DATA SEQUENCE ISAINWNKIS DDKDLEVWNR LTSNFWLPEK VPLSNDIPAW QTLTVVEQQL DATA SEQUENCE TMRVFTGLTL LDTLQNVIGA PSLMPDALTP HEEAVLSNIS FMEAVHARSY DATA SEQUENCE SSIFSTLCQT KDVDAAYAWS EENAPLQRKA QIIQQHYRGD DPLKKKIASV DATA SEQUENCE FLESFLFYSG FWLPMYFSSR GKLTNTADLI RLIIRDEAVH GYYIGYKYQK DATA SEQUENCE NMEKISLGQR EELKSFAFDL LLELYDNELQ YTDELYAETP WADDVKAFLC DATA SEQUENCE YNANKALMNL GYEPLFPAEM AEVNPAILAA LS 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 6 I HA 0.000 nan 4.170 nan 0.000 0.288 6 I C 0.000 176.090 176.117 -0.044 0.000 1.063 6 I CA 0.000 61.276 61.300 -0.040 0.000 1.566 6 I CB 0.000 37.981 38.000 -0.031 0.000 1.214 7 S N 3.332 118.995 115.700 -0.061 0.000 2.621 7 S HA 0.881 5.358 4.470 0.011 0.000 0.302 7 S C 0.076 174.631 174.600 -0.075 0.000 1.093 7 S CA -0.297 57.865 58.200 -0.063 0.000 1.017 7 S CB 1.882 65.040 63.200 -0.069 0.000 1.077 7 S HN 0.743 nan 8.310 nan 0.000 0.517 8 A N 3.497 126.280 122.820 -0.061 0.000 2.444 8 A HA 0.328 4.654 4.320 0.011 0.000 0.273 8 A C 0.225 177.754 177.584 -0.091 0.000 1.136 8 A CA -0.158 51.844 52.037 -0.057 0.000 0.799 8 A CB -0.605 18.376 19.000 -0.032 0.000 1.081 8 A HN 0.875 nan 8.150 nan 0.000 0.509 9 I N 2.870 123.366 120.570 -0.123 0.000 2.683 9 I HA -0.020 4.156 4.170 0.011 0.000 0.286 9 I C 0.082 176.117 176.117 -0.136 0.000 1.175 9 I CA 0.230 61.386 61.300 -0.240 0.000 1.429 9 I CB 0.332 38.144 38.000 -0.315 0.000 1.371 9 I HN 0.681 nan 8.210 nan 0.000 0.569 10 N N 7.236 125.838 118.700 -0.164 0.000 2.569 10 N HA 0.153 4.899 4.740 0.011 0.000 0.254 10 N C -0.347 175.234 175.510 0.118 0.000 1.004 10 N CA -0.449 52.608 53.050 0.011 0.000 0.904 10 N CB 0.606 39.103 38.487 0.016 0.000 1.165 10 N HN 0.591 nan 8.380 nan 0.000 0.513 11 W N 1.688 123.057 121.300 0.114 0.000 3.077 11 W HA 0.184 4.850 4.660 0.010 0.000 0.245 11 W C 0.897 177.413 176.519 -0.004 0.000 1.316 11 W CA -0.171 57.219 57.345 0.075 0.000 1.537 11 W CB 0.308 29.754 29.460 -0.023 0.000 1.131 11 W HN 0.444 nan 8.180 nan 0.000 0.695 12 N N 0.253 119.057 118.700 0.173 0.000 2.214 12 N HA 0.037 4.784 4.740 0.011 0.000 0.214 12 N C -0.001 175.533 175.510 0.041 0.000 1.132 12 N CA 0.389 53.495 53.050 0.093 0.000 0.856 12 N CB 0.321 38.858 38.487 0.083 0.000 1.020 12 N HN -0.002 nan 8.380 nan 0.000 0.509 13 K N 1.475 121.889 120.400 0.023 0.000 2.827 13 K HA 0.305 4.632 4.320 0.011 0.000 0.186 13 K C -0.651 175.911 176.600 -0.064 0.000 1.093 13 K CA -0.359 55.926 56.287 -0.003 0.000 0.993 13 K CB 1.308 33.818 32.500 0.018 0.000 1.199 13 K HN -0.077 nan 8.250 nan 0.000 0.598 14 I N 1.204 121.686 120.570 -0.147 0.000 2.395 14 I HA 0.124 4.300 4.170 0.011 0.000 0.289 14 I C 1.428 177.467 176.117 -0.130 0.000 1.023 14 I CA 0.086 61.209 61.300 -0.296 0.000 1.350 14 I CB 1.400 39.237 38.000 -0.271 0.000 1.409 14 I HN 0.253 nan 8.210 nan 0.000 0.507 15 S N 2.877 118.515 115.700 -0.103 0.000 2.421 15 S HA -0.008 4.468 4.470 0.011 0.000 0.224 15 S C 0.498 175.099 174.600 0.001 0.000 1.035 15 S CA 0.563 58.749 58.200 -0.022 0.000 0.953 15 S CB 0.119 63.325 63.200 0.011 0.000 0.810 15 S HN 0.700 nan 8.310 nan 0.000 0.497 16 D N 0.703 121.106 120.400 0.005 0.000 2.505 16 D HA 0.229 4.875 4.640 0.011 0.000 0.250 16 D C -0.422 175.913 176.300 0.057 0.000 1.164 16 D CA -0.356 53.689 54.000 0.074 0.000 0.870 16 D CB 1.197 42.092 40.800 0.159 0.000 1.160 16 D HN -0.184 nan 8.370 nan 0.000 0.549 17 D N 2.418 122.851 120.400 0.056 0.000 2.221 17 D HA -0.160 4.486 4.640 0.011 0.000 0.204 17 D C 1.390 177.732 176.300 0.071 0.000 0.982 17 D CA 0.908 54.936 54.000 0.047 0.000 0.857 17 D CB 0.479 41.306 40.800 0.045 0.000 0.934 17 D HN 0.276 nan 8.370 nan 0.000 0.475 18 K N 0.844 121.292 120.400 0.080 0.000 2.209 18 K HA -0.088 4.239 4.320 0.011 0.000 0.204 18 K C 1.431 178.145 176.600 0.189 0.000 1.048 18 K CA 0.682 57.014 56.287 0.075 0.000 0.940 18 K CB -0.156 32.251 32.500 -0.155 0.000 0.729 18 K HN 0.102 nan 8.250 nan 0.000 0.451 19 D N -0.072 120.466 120.400 0.230 0.000 2.117 19 D HA -0.159 4.487 4.640 0.011 0.000 0.197 19 D C 1.761 178.224 176.300 0.272 0.000 0.987 19 D CA 0.853 55.008 54.000 0.259 0.000 0.829 19 D CB -0.118 40.796 40.800 0.190 0.000 0.961 19 D HN 0.059 nan 8.370 nan 0.000 0.460 20 L N 1.199 122.563 121.223 0.234 0.000 2.072 20 L HA -0.080 4.266 4.340 0.011 0.000 0.205 20 L C 2.180 179.214 176.870 0.273 0.000 1.079 20 L CA 1.668 56.709 54.840 0.336 0.000 0.752 20 L CB -0.502 41.693 42.059 0.228 0.000 0.906 20 L HN -0.074 nan 8.230 nan 0.000 0.436 21 E N -1.067 119.228 120.200 0.159 0.000 2.058 21 E HA -0.209 4.147 4.350 0.011 0.000 0.194 21 E C 2.024 178.666 176.600 0.070 0.000 0.997 21 E CA 1.918 58.375 56.400 0.094 0.000 0.801 21 E CB -0.018 29.714 29.700 0.054 0.000 0.746 21 E HN 0.383 nan 8.360 nan 0.000 0.450 22 V N 0.968 120.914 119.914 0.053 0.000 2.453 22 V HA -0.192 3.935 4.120 0.011 0.000 0.247 22 V C 1.975 178.075 176.094 0.011 0.000 1.048 22 V CA 1.590 63.864 62.300 -0.042 0.000 1.049 22 V CB -0.764 30.885 31.823 -0.289 0.000 0.672 22 V HN 0.561 nan 8.190 nan 0.000 0.457 23 W N 1.659 122.930 121.300 -0.047 0.000 2.333 23 W HA -0.250 4.416 4.660 0.011 0.000 0.316 23 W C 2.202 178.712 176.519 -0.014 0.000 1.215 23 W CA 2.166 59.519 57.345 0.013 0.000 1.278 23 W CB -0.536 29.009 29.460 0.141 0.000 1.154 23 W HN 0.323 nan 8.180 nan 0.000 0.486 24 N N 0.838 119.560 118.700 0.037 0.000 2.120 24 N HA -0.212 4.534 4.740 0.011 0.000 0.188 24 N C 1.794 177.228 175.510 -0.127 0.000 1.024 24 N CA 2.229 55.230 53.050 -0.082 0.000 0.852 24 N CB -0.734 37.790 38.487 0.061 0.000 1.003 24 N HN 0.184 nan 8.380 nan 0.000 0.424 25 R N 1.020 121.479 120.500 -0.069 0.000 2.066 25 R HA 0.092 4.438 4.340 0.011 0.000 0.232 25 R C 2.130 178.393 176.300 -0.062 0.000 1.131 25 R CA 1.041 57.109 56.100 -0.054 0.000 0.955 25 R CB -0.629 29.650 30.300 -0.036 0.000 0.851 25 R HN 0.177 nan 8.270 nan 0.000 0.432 26 L N 0.353 121.526 121.223 -0.084 0.000 2.141 26 L HA -0.097 4.249 4.340 0.011 0.000 0.209 26 L C 2.398 179.206 176.870 -0.103 0.000 1.094 26 L CA 1.762 56.574 54.840 -0.047 0.000 0.763 26 L CB -0.710 41.345 42.059 -0.008 0.000 0.908 26 L HN 0.515 nan 8.230 nan 0.000 0.437 27 T N -3.624 110.745 114.554 -0.308 0.000 2.812 27 T HA -0.128 4.228 4.350 0.011 0.000 0.264 27 T C 1.983 176.607 174.700 -0.126 0.000 1.042 27 T CA 1.104 62.998 62.100 -0.342 0.000 1.140 27 T CB -0.513 67.894 68.868 -0.768 0.000 0.870 27 T HN 0.385 nan 8.240 nan 0.000 0.445 28 S N 1.572 117.201 115.700 -0.119 0.000 2.515 28 S HA 0.035 4.512 4.470 0.011 0.000 0.231 28 S C 1.625 176.255 174.600 0.049 0.000 0.987 28 S CA 0.416 58.598 58.200 -0.031 0.000 0.936 28 S CB -0.918 62.254 63.200 -0.047 0.000 0.766 28 S HN 0.631 nan 8.310 nan 0.000 0.528 29 N N 0.475 119.213 118.700 0.064 0.000 2.449 29 N HA 0.186 4.933 4.740 0.011 0.000 0.191 29 N C -0.344 175.313 175.510 0.245 0.000 1.161 29 N CA -0.307 52.820 53.050 0.128 0.000 0.863 29 N CB -0.062 38.487 38.487 0.104 0.000 0.980 29 N HN 0.446 nan 8.380 nan 0.000 0.458 30 F N 3.000 122.991 119.950 0.067 0.000 2.623 30 F HA -0.035 4.498 4.527 0.011 0.000 0.383 30 F C 0.151 176.053 175.800 0.170 0.000 1.077 30 F CA -0.057 57.975 58.000 0.053 0.000 1.268 30 F CB 0.317 39.317 39.000 -0.001 0.000 1.053 30 F HN 0.061 nan 8.300 nan 0.000 0.571 31 W N 6.553 127.377 121.300 -0.792 0.000 3.137 31 W HA 0.680 5.347 4.660 0.011 0.000 0.324 31 W C -2.639 173.442 176.519 -0.729 0.000 1.253 31 W CA -1.475 55.537 57.345 -0.555 0.000 1.183 31 W CB 0.757 30.055 29.460 -0.271 0.000 1.424 31 W HN 0.478 nan 8.180 nan 0.000 0.566 32 L N 2.336 123.463 121.223 -0.160 0.000 2.370 32 L HA 0.382 4.728 4.340 0.011 0.000 0.266 32 L C -1.213 175.759 176.870 0.171 0.000 1.002 32 L CA -2.159 52.566 54.840 -0.191 0.000 0.818 32 L CB 3.113 45.109 42.059 -0.105 0.000 1.325 32 L HN 0.104 nan 8.230 nan 0.000 0.418 33 P HA -0.147 nan 4.420 nan 0.000 0.221 33 P C 0.657 177.994 177.300 0.063 0.000 1.145 33 P CA 1.090 64.284 63.100 0.156 0.000 0.795 33 P CB 0.408 32.136 31.700 0.048 0.000 0.775 34 E N -0.212 120.014 120.200 0.043 0.000 2.347 34 E HA -0.087 4.269 4.350 0.011 0.000 0.196 34 E C 1.886 178.508 176.600 0.036 0.000 1.008 34 E CA 0.723 57.140 56.400 0.029 0.000 0.852 34 E CB -0.347 29.371 29.700 0.029 0.000 0.783 34 E HN 0.187 nan 8.360 nan 0.000 0.505 35 K N -0.063 120.373 120.400 0.060 0.000 2.296 35 K HA 0.056 4.382 4.320 0.011 0.000 0.200 35 K C 0.165 176.772 176.600 0.012 0.000 1.048 35 K CA 0.315 56.633 56.287 0.050 0.000 0.966 35 K CB 0.259 32.810 32.500 0.085 0.000 0.754 35 K HN 0.015 nan 8.250 nan 0.000 0.466 36 V N 4.677 124.590 119.914 -0.003 0.000 2.383 36 V HA 0.115 4.241 4.120 0.011 0.000 0.275 36 V C -2.183 173.888 176.094 -0.039 0.000 1.036 36 V CA -1.640 60.634 62.300 -0.043 0.000 0.889 36 V CB 1.303 33.076 31.823 -0.084 0.000 0.985 36 V HN 0.052 nan 8.190 nan 0.000 0.459 37 P HA 0.154 nan 4.420 nan 0.000 0.241 37 P C 0.898 178.170 177.300 -0.047 0.000 1.760 37 P CA 0.055 63.133 63.100 -0.036 0.000 1.081 37 P CB 0.280 31.961 31.700 -0.031 0.000 1.975 38 L N 1.172 122.361 121.223 -0.056 0.000 2.131 38 L HA -0.183 4.164 4.340 0.011 0.000 0.210 38 L C 2.458 179.286 176.870 -0.070 0.000 1.092 38 L CA 1.821 56.616 54.840 -0.075 0.000 0.759 38 L CB -0.830 41.170 42.059 -0.098 0.000 0.903 38 L HN 0.259 nan 8.230 nan 0.000 0.435 39 S N -1.136 114.531 115.700 -0.055 0.000 2.469 39 S HA -0.172 4.304 4.470 0.011 0.000 0.238 39 S C 1.381 175.962 174.600 -0.031 0.000 0.998 39 S CA 1.197 59.370 58.200 -0.046 0.000 0.957 39 S CB -0.776 62.404 63.200 -0.034 0.000 0.764 39 S HN 0.542 nan 8.310 nan 0.000 0.514 40 N N 1.205 119.887 118.700 -0.030 0.000 2.550 40 N HA 0.004 4.750 4.740 0.011 0.000 0.186 40 N C 0.298 175.799 175.510 -0.015 0.000 1.110 40 N CA 0.728 53.765 53.050 -0.021 0.000 0.912 40 N CB 0.002 38.474 38.487 -0.025 0.000 0.968 40 N HN 0.351 nan 8.380 nan 0.000 0.448 41 D N 0.340 120.729 120.400 -0.018 0.000 2.350 41 D HA 0.112 4.758 4.640 0.011 0.000 0.213 41 D C 1.687 178.018 176.300 0.051 0.000 1.031 41 D CA 0.011 54.012 54.000 0.003 0.000 0.861 41 D CB 0.259 41.050 40.800 -0.014 0.000 0.926 41 D HN 0.257 nan 8.370 nan 0.000 0.520 42 I N 1.547 122.138 120.570 0.034 0.000 2.151 42 I HA -0.230 3.946 4.170 0.011 0.000 0.243 42 I C -0.611 175.585 176.117 0.132 0.000 1.080 42 I CA 1.353 62.701 61.300 0.081 0.000 1.339 42 I CB -1.119 36.900 38.000 0.032 0.000 1.039 42 I HN 0.031 nan 8.210 nan 0.000 0.409 43 P HA -0.134 nan 4.420 nan 0.000 0.216 43 P C 1.440 178.767 177.300 0.044 0.000 1.153 43 P CA 1.703 64.834 63.100 0.052 0.000 0.848 43 P CB -0.030 31.683 31.700 0.022 0.000 0.787 44 A N -0.744 122.100 122.820 0.039 0.000 1.969 44 A HA -0.180 4.147 4.320 0.011 0.000 0.218 44 A C 2.175 179.762 177.584 0.006 0.000 1.169 44 A CA 1.041 53.078 52.037 0.001 0.000 0.635 44 A CB -1.930 17.058 19.000 -0.020 0.000 0.810 44 A HN 0.310 nan 8.150 nan 0.000 0.445 45 W N 0.686 121.924 121.300 -0.103 0.000 2.358 45 W HA -0.173 4.493 4.660 0.010 0.000 0.303 45 W C 1.611 178.091 176.519 -0.065 0.000 1.208 45 W CA 1.876 59.161 57.345 -0.100 0.000 1.274 45 W CB -0.211 29.212 29.460 -0.063 0.000 1.138 45 W HN 0.392 nan 8.180 nan 0.000 0.515 46 Q N -0.231 119.572 119.800 0.004 0.000 2.291 46 Q HA -0.137 4.210 4.340 0.011 0.000 0.206 46 Q C 2.086 177.999 176.000 -0.144 0.000 0.976 46 Q CA 2.212 57.970 55.803 -0.074 0.000 0.875 46 Q CB -0.712 28.048 28.738 0.036 0.000 0.927 46 Q HN 0.450 nan 8.270 nan 0.000 0.450 47 T N -2.924 111.548 114.554 -0.137 0.000 3.081 47 T HA 0.202 4.558 4.350 0.011 0.000 0.250 47 T C 1.010 175.621 174.700 -0.147 0.000 1.100 47 T CA -0.166 61.866 62.100 -0.112 0.000 1.038 47 T CB 0.019 68.844 68.868 -0.070 0.000 0.962 47 T HN -0.025 nan 8.240 nan 0.000 0.516 48 L N 3.258 124.323 121.223 -0.262 0.000 2.417 48 L HA 0.334 4.680 4.340 0.011 0.000 0.268 48 L C 1.224 177.964 176.870 -0.216 0.000 1.158 48 L CA -0.802 53.883 54.840 -0.259 0.000 0.819 48 L CB 0.732 42.520 42.059 -0.452 0.000 1.112 48 L HN 0.320 nan 8.230 nan 0.000 0.458 49 T N -1.123 113.367 114.554 -0.106 0.000 2.813 49 T HA 0.127 4.483 4.350 0.011 0.000 0.297 49 T C 1.324 175.948 174.700 -0.127 0.000 1.036 49 T CA -0.909 61.138 62.100 -0.088 0.000 1.044 49 T CB 1.173 70.023 68.868 -0.030 0.000 0.993 49 T HN 0.278 nan 8.240 nan 0.000 0.535 50 V N 1.651 121.502 119.914 -0.105 0.000 2.332 50 V HA -0.175 3.951 4.120 0.011 0.000 0.248 50 V C 2.840 178.876 176.094 -0.096 0.000 1.055 50 V CA 1.697 63.936 62.300 -0.102 0.000 1.038 50 V CB -0.971 30.808 31.823 -0.072 0.000 0.651 50 V HN 0.830 nan 8.190 nan 0.000 0.450 51 V N -0.060 119.801 119.914 -0.088 0.000 2.287 51 V HA -0.322 3.804 4.120 0.011 0.000 0.248 51 V C 2.433 178.485 176.094 -0.071 0.000 1.053 51 V CA 2.390 64.628 62.300 -0.103 0.000 1.027 51 V CB -0.662 31.085 31.823 -0.126 0.000 0.646 51 V HN 0.629 nan 8.190 nan 0.000 0.447 52 E N -0.708 119.493 120.200 0.001 0.000 2.150 52 E HA -0.230 4.127 4.350 0.011 0.000 0.193 52 E C 2.349 179.003 176.600 0.090 0.000 0.985 52 E CA 1.065 57.561 56.400 0.160 0.000 0.814 52 E CB -0.125 29.762 29.700 0.312 0.000 0.752 52 E HN 0.662 nan 8.360 nan 0.000 0.466 53 Q N 0.232 119.973 119.800 -0.099 0.000 2.046 53 Q HA -0.158 4.189 4.340 0.011 0.000 0.200 53 Q C 2.294 178.342 176.000 0.080 0.000 0.975 53 Q CA 0.906 56.617 55.803 -0.154 0.000 0.836 53 Q CB 0.041 28.570 28.738 -0.350 0.000 0.896 53 Q HN 0.272 nan 8.270 nan 0.000 0.428 54 Q N 0.440 120.228 119.800 -0.019 0.000 2.084 54 Q HA -0.156 4.190 4.340 0.011 0.000 0.202 54 Q C 2.247 178.155 176.000 -0.152 0.000 0.978 54 Q CA 0.879 56.634 55.803 -0.079 0.000 0.844 54 Q CB -0.349 28.294 28.738 -0.159 0.000 0.898 54 Q HN 0.277 nan 8.270 nan 0.000 0.426 55 L N 0.923 122.054 121.223 -0.154 0.000 2.042 55 L HA -0.152 4.194 4.340 0.011 0.000 0.210 55 L C 2.081 178.873 176.870 -0.130 0.000 1.076 55 L CA 2.003 56.700 54.840 -0.238 0.000 0.749 55 L CB -0.939 41.000 42.059 -0.201 0.000 0.893 55 L HN 0.118 nan 8.230 nan 0.000 0.432 56 T N -0.439 114.178 114.554 0.105 0.000 2.708 56 T HA -0.215 4.142 4.350 0.011 0.000 0.266 56 T C 1.913 176.765 174.700 0.253 0.000 1.037 56 T CA 2.138 64.382 62.100 0.240 0.000 1.146 56 T CB -0.271 68.933 68.868 0.559 0.000 0.865 56 T HN 0.324 nan 8.240 nan 0.000 0.435 57 M N 0.388 120.175 119.600 0.312 0.000 2.175 57 M HA -0.018 4.468 4.480 0.011 0.000 0.264 57 M C 2.534 178.920 176.300 0.143 0.000 1.063 57 M CA 1.493 57.023 55.300 0.383 0.000 1.119 57 M CB -0.289 32.472 32.600 0.269 0.000 1.377 57 M HN 0.083 nan 8.290 nan 0.000 0.415 58 R N -0.543 119.904 120.500 -0.089 0.000 2.115 58 R HA -0.050 4.297 4.340 0.011 0.000 0.226 58 R C 2.146 178.365 176.300 -0.134 0.000 1.100 58 R CA 0.850 56.828 56.100 -0.204 0.000 0.980 58 R CB -0.366 29.548 30.300 -0.644 0.000 0.875 58 R HN 0.205 nan 8.270 nan 0.000 0.445 59 V N 0.317 120.095 119.914 -0.226 0.000 2.295 59 V HA -0.223 3.903 4.120 0.011 0.000 0.246 59 V C 1.737 177.627 176.094 -0.340 0.000 1.049 59 V CA 1.752 63.854 62.300 -0.331 0.000 1.024 59 V CB -0.360 31.168 31.823 -0.493 0.000 0.648 59 V HN 0.157 nan 8.190 nan 0.000 0.447 60 F N 0.884 120.791 119.950 -0.072 0.000 2.293 60 F HA -0.094 4.440 4.527 0.011 0.000 0.297 60 F C 2.702 178.450 175.800 -0.087 0.000 1.089 60 F CA 1.468 59.352 58.000 -0.194 0.000 1.377 60 F CB -1.415 37.455 39.000 -0.217 0.000 1.051 60 F HN 0.299 nan 8.300 nan 0.000 0.511 61 T N -2.544 112.118 114.554 0.180 0.000 2.788 61 T HA -0.085 4.271 4.350 0.011 0.000 0.268 61 T C 2.426 177.100 174.700 -0.042 0.000 1.044 61 T CA 1.225 63.253 62.100 -0.120 0.000 1.139 61 T CB -1.227 67.377 68.868 -0.440 0.000 0.867 61 T HN 0.282 nan 8.240 nan 0.000 0.454 62 G N 1.703 110.498 108.800 -0.009 0.000 2.421 62 G HA2 -0.036 3.931 3.960 0.011 0.000 0.216 62 G HA3 -0.036 3.931 3.960 0.011 0.000 0.216 62 G C 1.534 176.342 174.900 -0.153 0.000 1.171 62 G CA 0.670 45.763 45.100 -0.012 0.000 0.775 62 G HN 0.522 nan 8.290 nan 0.000 0.543 63 L N 0.738 121.788 121.223 -0.289 0.000 2.201 63 L HA -0.054 4.292 4.340 0.011 0.000 0.212 63 L C 3.089 179.881 176.870 -0.130 0.000 1.105 63 L CA 1.289 55.844 54.840 -0.474 0.000 0.775 63 L CB -0.598 41.018 42.059 -0.739 0.000 0.913 63 L HN 0.189 nan 8.230 nan 0.000 0.440 64 T N 0.171 114.729 114.554 0.007 0.000 2.821 64 T HA -0.180 4.176 4.350 0.011 0.000 0.267 64 T C 1.845 176.708 174.700 0.272 0.000 1.046 64 T CA 1.070 63.366 62.100 0.327 0.000 1.139 64 T CB -0.207 68.900 68.868 0.399 0.000 0.871 64 T HN 0.127 nan 8.240 nan 0.000 0.454 65 L N 0.959 122.283 121.223 0.167 0.000 2.017 65 L HA 0.028 4.374 4.340 0.011 0.000 0.208 65 L C 2.147 179.113 176.870 0.160 0.000 1.073 65 L CA 1.656 56.585 54.840 0.148 0.000 0.745 65 L CB -0.582 41.526 42.059 0.083 0.000 0.894 65 L HN 0.227 nan 8.230 nan 0.000 0.432 66 L N -1.045 120.253 121.223 0.125 0.000 2.109 66 L HA -0.144 4.203 4.340 0.011 0.000 0.207 66 L C 2.159 179.293 176.870 0.440 0.000 1.086 66 L CA 0.964 55.938 54.840 0.223 0.000 0.760 66 L CB -0.747 41.346 42.059 0.056 0.000 0.910 66 L HN 0.269 nan 8.230 nan 0.000 0.437 67 D N -0.518 120.196 120.400 0.522 0.000 2.183 67 D HA -0.112 4.535 4.640 0.011 0.000 0.203 67 D C 2.145 178.635 176.300 0.316 0.000 0.969 67 D CA 1.312 55.623 54.000 0.519 0.000 0.842 67 D CB 0.159 41.350 40.800 0.652 0.000 0.957 67 D HN 0.242 nan 8.370 nan 0.000 0.484 68 T N 1.249 115.969 114.554 0.275 0.000 2.777 68 T HA -0.133 4.224 4.350 0.011 0.000 0.266 68 T C 1.939 176.739 174.700 0.167 0.000 1.040 68 T CA 0.413 62.631 62.100 0.196 0.000 1.141 68 T CB -0.220 68.760 68.868 0.187 0.000 0.868 68 T HN 0.056 nan 8.240 nan 0.000 0.444 69 L N 1.286 122.625 121.223 0.192 0.000 2.042 69 L HA -0.094 4.252 4.340 0.011 0.000 0.210 69 L C 2.354 179.320 176.870 0.160 0.000 1.076 69 L CA 1.756 56.708 54.840 0.187 0.000 0.749 69 L CB -0.657 41.541 42.059 0.232 0.000 0.893 69 L HN 0.107 nan 8.230 nan 0.000 0.432 70 Q N -0.682 119.233 119.800 0.193 0.000 2.230 70 Q HA -0.169 4.177 4.340 0.011 0.000 0.202 70 Q C 2.035 178.066 176.000 0.053 0.000 0.963 70 Q CA 1.426 57.305 55.803 0.127 0.000 0.866 70 Q CB -0.479 28.372 28.738 0.188 0.000 0.931 70 Q HN 0.654 nan 8.270 nan 0.000 0.452 71 N N 0.085 118.832 118.700 0.078 0.000 2.173 71 N HA -0.103 4.643 4.740 0.011 0.000 0.184 71 N C 1.556 177.087 175.510 0.034 0.000 1.025 71 N CA 1.183 54.262 53.050 0.049 0.000 0.852 71 N CB 0.144 38.670 38.487 0.064 0.000 0.998 71 N HN -0.029 nan 8.380 nan 0.000 0.427 72 V N -0.221 119.718 119.914 0.042 0.000 2.685 72 V HA 0.152 4.279 4.120 0.011 0.000 0.244 72 V C 1.825 177.919 176.094 0.001 0.000 1.054 72 V CA 1.014 63.334 62.300 0.034 0.000 1.076 72 V CB -0.022 31.834 31.823 0.055 0.000 0.725 72 V HN 0.253 nan 8.190 nan 0.000 0.467 73 I N -0.569 119.985 120.570 -0.027 0.000 3.673 73 I HA 0.249 4.425 4.170 0.011 0.000 0.281 73 I C 2.422 178.327 176.117 -0.353 0.000 1.182 73 I CA 0.980 62.227 61.300 -0.089 0.000 1.391 73 I CB -0.565 37.452 38.000 0.027 0.000 1.383 73 I HN 0.278 nan 8.210 nan 0.000 0.456 74 G N 1.335 109.845 108.800 -0.483 0.000 2.701 74 G HA2 -0.291 3.675 3.960 0.011 0.000 0.215 74 G HA3 -0.291 3.675 3.960 0.011 0.000 0.215 74 G C 1.779 176.396 174.900 -0.472 0.000 1.297 74 G CA 1.210 45.776 45.100 -0.889 0.000 0.807 74 G HN 0.422 nan 8.290 nan 0.000 0.608 75 A N 1.317 124.019 122.820 -0.196 0.000 1.933 75 A HA 0.069 4.396 4.320 0.011 0.000 0.218 75 A C 0.786 178.331 177.584 -0.066 0.000 1.175 75 A CA 2.139 54.121 52.037 -0.091 0.000 0.628 75 A CB -1.159 17.816 19.000 -0.042 0.000 0.814 75 A HN 0.413 nan 8.150 nan 0.000 0.444 76 P HA -0.126 nan 4.420 nan 0.000 0.218 76 P C 1.851 179.125 177.300 -0.043 0.000 1.149 76 P CA 1.809 64.887 63.100 -0.037 0.000 0.817 76 P CB -0.129 31.554 31.700 -0.028 0.000 0.785 77 S N -1.019 114.625 115.700 -0.094 0.000 2.453 77 S HA -0.049 4.427 4.470 0.011 0.000 0.231 77 S C 1.775 176.371 174.600 -0.006 0.000 1.005 77 S CA 0.798 58.969 58.200 -0.048 0.000 0.949 77 S CB -1.443 61.718 63.200 -0.065 0.000 0.774 77 S HN 0.079 nan 8.310 nan 0.000 0.510 78 L N -0.072 121.141 121.223 -0.017 0.000 2.313 78 L HA 0.180 4.526 4.340 0.011 0.000 0.214 78 L C 2.775 179.659 176.870 0.023 0.000 1.119 78 L CA 0.641 55.494 54.840 0.021 0.000 0.809 78 L CB -0.538 41.538 42.059 0.028 0.000 0.933 78 L HN 0.307 nan 8.230 nan 0.000 0.449 79 M N 0.194 119.805 119.600 0.019 0.000 2.108 79 M HA -0.153 4.333 4.480 0.011 0.000 0.261 79 M C -0.396 175.914 176.300 0.016 0.000 1.066 79 M CA 2.200 57.515 55.300 0.025 0.000 1.107 79 M CB -0.957 31.659 32.600 0.026 0.000 1.356 79 M HN 0.082 nan 8.290 nan 0.000 0.406 80 P HA -0.103 nan 4.420 nan 0.000 0.225 80 P C -0.148 177.153 177.300 0.002 0.000 1.148 80 P CA 1.131 64.235 63.100 0.006 0.000 0.779 80 P CB -0.071 31.634 31.700 0.008 0.000 0.780 81 D N -1.162 119.241 120.400 0.005 0.000 2.424 81 D HA 0.178 4.824 4.640 0.011 0.000 0.220 81 D C 0.569 176.863 176.300 -0.010 0.000 1.150 81 D CA -0.084 53.914 54.000 -0.003 0.000 0.831 81 D CB 0.123 40.925 40.800 0.003 0.000 0.981 81 D HN 0.056 nan 8.370 nan 0.000 0.500 82 A N 0.664 123.483 122.820 -0.002 0.000 2.477 82 A HA 0.211 4.537 4.320 0.011 0.000 0.246 82 A C 1.343 178.919 177.584 -0.014 0.000 1.078 82 A CA -0.161 51.877 52.037 0.001 0.000 0.770 82 A CB 0.412 19.423 19.000 0.019 0.000 1.011 82 A HN 0.184 nan 8.150 nan 0.000 0.494 83 L N 1.589 122.803 121.223 -0.015 0.000 2.209 83 L HA 0.064 4.410 4.340 0.011 0.000 0.207 83 L C 1.435 178.299 176.870 -0.011 0.000 1.094 83 L CA 1.269 56.096 54.840 -0.022 0.000 0.790 83 L CB -0.531 41.507 42.059 -0.034 0.000 0.932 83 L HN 0.897 nan 8.230 nan 0.000 0.447 84 T N -4.887 109.672 114.554 0.009 0.000 2.930 84 T HA 0.363 4.719 4.350 0.011 0.000 0.290 84 T C -2.109 172.553 174.700 -0.064 0.000 1.052 84 T CA -1.954 60.148 62.100 0.002 0.000 1.017 84 T CB 1.890 70.812 68.868 0.090 0.000 1.137 84 T HN -0.256 nan 8.240 nan 0.000 0.511 85 P HA -0.063 nan 4.420 nan 0.000 0.221 85 P C 0.877 177.933 177.300 -0.407 0.000 1.150 85 P CA 1.291 64.199 63.100 -0.319 0.000 0.800 85 P CB -0.157 31.261 31.700 -0.471 0.000 0.787 86 H N -0.254 118.614 119.070 -0.338 0.000 2.457 86 H HA -0.033 4.529 4.556 0.011 0.000 0.294 86 H C 2.232 177.499 175.328 -0.102 0.000 1.064 86 H CA 1.194 56.945 56.048 -0.494 0.000 1.330 86 H CB -0.379 28.970 29.762 -0.688 0.000 1.395 86 H HN 0.268 nan 8.280 nan 0.000 0.541 87 E N 1.243 121.519 120.200 0.126 0.000 2.106 87 E HA -0.189 4.167 4.350 0.011 0.000 0.192 87 E C 1.563 178.285 176.600 0.203 0.000 0.984 87 E CA 0.887 57.439 56.400 0.252 0.000 0.806 87 E CB 0.148 29.962 29.700 0.190 0.000 0.750 87 E HN 0.595 nan 8.360 nan 0.000 0.458 88 E N 0.073 120.326 120.200 0.088 0.000 2.077 88 E HA -0.203 4.153 4.350 0.011 0.000 0.193 88 E C 2.002 178.677 176.600 0.124 0.000 0.989 88 E CA 0.963 57.408 56.400 0.075 0.000 0.800 88 E CB -0.113 29.590 29.700 0.006 0.000 0.746 88 E HN 0.338 nan 8.360 nan 0.000 0.452 89 A N 0.805 123.705 122.820 0.133 0.000 1.930 89 A HA -0.107 4.219 4.320 0.011 0.000 0.217 89 A C 2.455 180.289 177.584 0.416 0.000 1.175 89 A CA 0.934 53.107 52.037 0.227 0.000 0.627 89 A CB -0.392 18.714 19.000 0.176 0.000 0.815 89 A HN 0.106 nan 8.150 nan 0.000 0.443 90 V N 0.013 120.180 119.914 0.421 0.000 2.427 90 V HA -0.207 3.919 4.120 0.011 0.000 0.248 90 V C 2.457 178.712 176.094 0.269 0.000 1.051 90 V CA 1.720 64.270 62.300 0.417 0.000 1.048 90 V CB -0.761 31.207 31.823 0.241 0.000 0.666 90 V HN 0.552 nan 8.190 nan 0.000 0.456 91 L N -0.254 121.118 121.223 0.249 0.000 2.201 91 L HA -0.112 4.235 4.340 0.011 0.000 0.212 91 L C 2.569 179.516 176.870 0.128 0.000 1.105 91 L CA 1.127 56.065 54.840 0.163 0.000 0.775 91 L CB -0.497 41.649 42.059 0.145 0.000 0.913 91 L HN 0.273 nan 8.230 nan 0.000 0.440 92 S N -0.328 115.474 115.700 0.170 0.000 2.383 92 S HA -0.172 4.304 4.470 0.011 0.000 0.227 92 S C 1.841 176.555 174.600 0.190 0.000 1.026 92 S CA 1.286 59.583 58.200 0.163 0.000 0.981 92 S CB -0.341 62.964 63.200 0.175 0.000 0.818 92 S HN 0.506 nan 8.310 nan 0.000 0.472 93 N N 1.440 120.276 118.700 0.226 0.000 2.106 93 N HA -0.063 4.683 4.740 0.011 0.000 0.188 93 N C 1.776 177.371 175.510 0.143 0.000 1.029 93 N CA 1.162 54.338 53.050 0.210 0.000 0.848 93 N CB -0.235 38.335 38.487 0.139 0.000 1.007 93 N HN 0.355 nan 8.380 nan 0.000 0.423 94 I N 0.656 121.250 120.570 0.040 0.000 2.151 94 I HA -0.289 3.887 4.170 0.011 0.000 0.243 94 I C 2.701 178.782 176.117 -0.060 0.000 1.080 94 I CA 1.107 62.321 61.300 -0.143 0.000 1.339 94 I CB -0.494 37.302 38.000 -0.340 0.000 1.039 94 I HN 0.197 nan 8.210 nan 0.000 0.409 95 S N 0.638 116.344 115.700 0.011 0.000 2.353 95 S HA -0.267 4.209 4.470 0.011 0.000 0.222 95 S C 2.069 176.700 174.600 0.052 0.000 1.035 95 S CA 1.839 60.059 58.200 0.032 0.000 1.025 95 S CB -0.497 62.740 63.200 0.060 0.000 0.902 95 S HN 0.468 nan 8.310 nan 0.000 0.440 96 F N 1.900 121.831 119.950 -0.033 0.000 2.134 96 F HA -0.022 4.512 4.527 0.011 0.000 0.299 96 F C 2.041 177.768 175.800 -0.121 0.000 1.097 96 F CA 1.608 59.579 58.000 -0.048 0.000 1.264 96 F CB -0.481 38.510 39.000 -0.014 0.000 1.001 96 F HN 0.189 nan 8.300 nan 0.000 0.479 97 M N 0.540 119.843 119.600 -0.496 0.000 2.279 97 M HA -0.129 4.358 4.480 0.011 0.000 0.264 97 M C 1.923 177.735 176.300 -0.814 0.000 1.062 97 M CA 1.157 56.002 55.300 -0.759 0.000 1.099 97 M CB -1.220 31.126 32.600 -0.423 0.000 1.394 97 M HN 0.203 nan 8.290 nan 0.000 0.426 98 E N 0.183 120.106 120.200 -0.461 0.000 2.150 98 E HA -0.057 4.299 4.350 0.011 0.000 0.193 98 E C 2.088 178.598 176.600 -0.151 0.000 0.985 98 E CA 1.322 57.560 56.400 -0.269 0.000 0.814 98 E CB -0.365 29.311 29.700 -0.040 0.000 0.752 98 E HN 0.488 nan 8.360 nan 0.000 0.466 99 A N 1.016 123.713 122.820 -0.204 0.000 1.929 99 A HA -0.080 4.247 4.320 0.011 0.000 0.216 99 A C 2.592 180.030 177.584 -0.243 0.000 1.176 99 A CA 1.015 52.969 52.037 -0.139 0.000 0.628 99 A CB -0.488 18.473 19.000 -0.066 0.000 0.816 99 A HN 0.123 nan 8.150 nan 0.000 0.444 100 V N -0.132 119.474 119.914 -0.513 0.000 2.295 100 V HA -0.305 3.822 4.120 0.011 0.000 0.246 100 V C 2.267 178.134 176.094 -0.377 0.000 1.049 100 V CA 2.211 64.149 62.300 -0.602 0.000 1.024 100 V CB -1.295 29.889 31.823 -1.065 0.000 0.648 100 V HN 0.710 nan 8.190 nan 0.000 0.447 101 H N 0.107 118.944 119.070 -0.388 0.000 2.289 101 H HA -0.202 4.360 4.556 0.011 0.000 0.296 101 H C 2.366 177.409 175.328 -0.476 0.000 1.091 101 H CA 1.306 57.192 56.048 -0.269 0.000 1.274 101 H CB -0.082 29.667 29.762 -0.022 0.000 1.364 101 H HN 0.485 nan 8.280 nan 0.000 0.490 102 A N 1.208 124.016 122.820 -0.021 0.000 1.898 102 A HA -0.160 4.166 4.320 0.011 0.000 0.216 102 A C 2.333 179.935 177.584 0.029 0.000 1.181 102 A CA 1.048 53.154 52.037 0.115 0.000 0.620 102 A CB -0.382 18.748 19.000 0.217 0.000 0.819 102 A HN 0.209 nan 8.150 nan 0.000 0.442 103 R N 0.737 121.204 120.500 -0.055 0.000 2.096 103 R HA -0.119 4.227 4.340 0.011 0.000 0.235 103 R C 2.299 178.552 176.300 -0.079 0.000 1.127 103 R CA 2.004 58.080 56.100 -0.040 0.000 0.968 103 R CB -0.504 29.747 30.300 -0.081 0.000 0.861 103 R HN 0.658 nan 8.270 nan 0.000 0.440 104 S N -0.663 114.920 115.700 -0.194 0.000 2.453 104 S HA -0.087 4.389 4.470 0.011 0.000 0.231 104 S C 1.741 176.204 174.600 -0.227 0.000 1.005 104 S CA 0.470 58.564 58.200 -0.176 0.000 0.949 104 S CB -0.466 62.693 63.200 -0.069 0.000 0.774 104 S HN 0.303 nan 8.310 nan 0.000 0.510 105 Y N 2.531 122.770 120.300 -0.101 0.000 2.293 105 Y HA 0.117 4.673 4.550 0.011 0.000 0.291 105 Y C 2.897 178.560 175.900 -0.395 0.000 1.137 105 Y CA 0.246 58.150 58.100 -0.327 0.000 1.202 105 Y CB -1.072 37.333 38.460 -0.092 0.000 0.990 105 Y HN 0.259 nan 8.280 nan 0.000 0.537 106 S N -0.792 114.959 115.700 0.086 0.000 2.428 106 S HA -0.135 4.341 4.470 0.011 0.000 0.230 106 S C 2.185 176.819 174.600 0.055 0.000 1.014 106 S CA 1.163 59.488 58.200 0.208 0.000 0.957 106 S CB -0.305 63.031 63.200 0.226 0.000 0.784 106 S HN 0.411 nan 8.310 nan 0.000 0.499 107 S N 1.627 117.295 115.700 -0.053 0.000 2.402 107 S HA 0.055 4.531 4.470 0.011 0.000 0.229 107 S C 1.704 176.211 174.600 -0.155 0.000 1.021 107 S CA 0.782 58.935 58.200 -0.078 0.000 0.974 107 S CB -0.303 62.850 63.200 -0.078 0.000 0.800 107 S HN 0.448 nan 8.310 nan 0.000 0.484 108 I N 0.485 120.872 120.570 -0.304 0.000 2.193 108 I HA -0.136 4.040 4.170 0.011 0.000 0.240 108 I C 1.830 177.732 176.117 -0.358 0.000 1.084 108 I CA 1.151 62.193 61.300 -0.431 0.000 1.365 108 I CB -0.450 37.120 38.000 -0.717 0.000 1.064 108 I HN 0.179 nan 8.210 nan 0.000 0.410 109 F N 0.619 120.483 119.950 -0.143 0.000 2.126 109 F HA -0.245 4.288 4.527 0.010 0.000 0.299 109 F C 2.969 178.703 175.800 -0.111 0.000 1.096 109 F CA 1.582 59.516 58.000 -0.111 0.000 1.255 109 F CB -1.368 37.641 39.000 0.015 0.000 0.997 109 F HN 0.012 nan 8.300 nan 0.000 0.479 110 S N -0.730 115.032 115.700 0.103 0.000 2.370 110 S HA -0.173 4.303 4.470 0.011 0.000 0.226 110 S C 2.085 176.666 174.600 -0.032 0.000 1.033 110 S CA 2.071 60.295 58.200 0.040 0.000 1.011 110 S CB -0.468 62.752 63.200 0.033 0.000 0.852 110 S HN 0.428 nan 8.310 nan 0.000 0.457 111 T N 1.761 116.260 114.554 -0.092 0.000 2.894 111 T HA 0.215 4.571 4.350 0.011 0.000 0.258 111 T C 1.692 176.278 174.700 -0.191 0.000 1.043 111 T CA 1.087 63.114 62.100 -0.123 0.000 1.141 111 T CB -0.110 68.677 68.868 -0.134 0.000 0.873 111 T HN 0.304 nan 8.240 nan 0.000 0.449 112 L N -0.091 120.929 121.223 -0.339 0.000 2.349 112 L HA 0.258 4.605 4.340 0.011 0.000 0.200 112 L C 0.848 177.334 176.870 -0.641 0.000 1.064 112 L CA 0.077 54.522 54.840 -0.658 0.000 0.821 112 L CB -0.048 41.320 42.059 -1.152 0.000 1.027 112 L HN 0.242 nan 8.230 nan 0.000 0.476 113 C N 0.203 119.260 119.300 -0.405 0.000 2.335 113 C HA 0.411 4.877 4.460 0.011 0.000 0.363 113 C C 0.317 175.327 174.990 0.032 0.000 1.198 113 C CA -1.058 57.885 59.018 -0.124 0.000 2.279 113 C CB 1.067 28.816 27.740 0.015 0.000 2.334 113 C HN 0.270 nan 8.230 nan 0.000 0.559 114 Q N 0.924 120.792 119.800 0.113 0.000 2.261 114 Q HA 0.206 4.552 4.340 0.011 0.000 0.252 114 Q C 1.175 177.214 176.000 0.065 0.000 0.915 114 Q CA 0.184 56.039 55.803 0.087 0.000 0.915 114 Q CB 1.047 29.847 28.738 0.103 0.000 1.204 114 Q HN 0.820 nan 8.270 nan 0.000 0.421 115 T N 2.408 116.990 114.554 0.046 0.000 2.699 115 T HA -0.234 4.122 4.350 0.011 0.000 0.268 115 T C 1.573 176.291 174.700 0.029 0.000 1.036 115 T CA 2.042 64.161 62.100 0.032 0.000 1.147 115 T CB 0.033 68.916 68.868 0.025 0.000 0.862 115 T HN 0.630 nan 8.240 nan 0.000 0.446 116 K N 1.332 121.754 120.400 0.036 0.000 2.063 116 K HA -0.146 4.180 4.320 0.011 0.000 0.208 116 K C 1.623 178.247 176.600 0.040 0.000 1.048 116 K CA 1.812 58.120 56.287 0.036 0.000 0.928 116 K CB -0.241 32.280 32.500 0.036 0.000 0.713 116 K HN 0.173 nan 8.250 nan 0.000 0.442 117 D N 1.022 121.452 120.400 0.050 0.000 2.183 117 D HA -0.061 4.586 4.640 0.011 0.000 0.203 117 D C 2.156 178.469 176.300 0.020 0.000 0.969 117 D CA 0.851 54.883 54.000 0.052 0.000 0.842 117 D CB -0.050 40.807 40.800 0.096 0.000 0.957 117 D HN 0.076 nan 8.370 nan 0.000 0.484 118 V N 1.793 121.699 119.914 -0.013 0.000 2.295 118 V HA -0.210 3.917 4.120 0.011 0.000 0.246 118 V C 1.894 177.995 176.094 0.012 0.000 1.049 118 V CA 1.700 63.912 62.300 -0.146 0.000 1.024 118 V CB -0.390 31.300 31.823 -0.221 0.000 0.648 118 V HN 0.072 nan 8.190 nan 0.000 0.447 119 D N 0.451 120.895 120.400 0.072 0.000 2.144 119 D HA -0.118 4.529 4.640 0.011 0.000 0.199 119 D C 2.218 178.594 176.300 0.127 0.000 0.984 119 D CA 1.603 55.673 54.000 0.117 0.000 0.834 119 D CB -0.281 40.544 40.800 0.041 0.000 0.955 119 D HN 0.453 nan 8.370 nan 0.000 0.465 120 A N 1.129 123.999 122.820 0.084 0.000 1.902 120 A HA -0.038 4.289 4.320 0.011 0.000 0.217 120 A C 2.330 179.988 177.584 0.124 0.000 1.181 120 A CA 2.086 54.180 52.037 0.094 0.000 0.623 120 A CB -0.604 18.433 19.000 0.063 0.000 0.818 120 A HN 0.239 nan 8.150 nan 0.000 0.443 121 A N -1.678 121.175 122.820 0.055 0.000 1.930 121 A HA -0.046 4.281 4.320 0.011 0.000 0.217 121 A C 2.075 179.701 177.584 0.070 0.000 1.175 121 A CA 1.390 53.437 52.037 0.015 0.000 0.627 121 A CB -0.749 18.182 19.000 -0.116 0.000 0.815 121 A HN 0.594 nan 8.150 nan 0.000 0.443 122 Y N -0.158 120.158 120.300 0.026 0.000 2.145 122 Y HA -0.147 4.410 4.550 0.011 0.000 0.286 122 Y C 2.898 178.850 175.900 0.087 0.000 1.145 122 Y CA 1.291 59.417 58.100 0.043 0.000 1.148 122 Y CB -0.218 38.232 38.460 -0.017 0.000 0.981 122 Y HN 0.341 nan 8.280 nan 0.000 0.507 123 A N -1.218 121.751 122.820 0.248 0.000 2.015 123 A HA -0.232 4.094 4.320 0.011 0.000 0.219 123 A C 1.883 179.568 177.584 0.168 0.000 1.163 123 A CA 1.296 53.433 52.037 0.167 0.000 0.646 123 A CB -1.209 17.867 19.000 0.126 0.000 0.806 123 A HN 0.766 nan 8.150 nan 0.000 0.448 124 W N 0.950 122.268 121.300 0.030 0.000 2.418 124 W HA -0.115 4.551 4.660 0.010 0.000 0.292 124 W C 2.285 178.815 176.519 0.019 0.000 1.213 124 W CA 1.799 59.152 57.345 0.013 0.000 1.283 124 W CB -0.043 29.413 29.460 -0.006 0.000 1.119 124 W HN 0.282 nan 8.180 nan 0.000 0.542 125 S N 0.323 116.196 115.700 0.289 0.000 2.402 125 S HA -0.162 4.315 4.470 0.011 0.000 0.229 125 S C 1.550 176.151 174.600 0.001 0.000 1.021 125 S CA 1.298 59.589 58.200 0.152 0.000 0.974 125 S CB -0.336 62.978 63.200 0.190 0.000 0.800 125 S HN 0.288 nan 8.310 nan 0.000 0.484 126 E N 1.148 121.367 120.200 0.032 0.000 2.106 126 E HA -0.095 4.261 4.350 0.011 0.000 0.192 126 E C 1.823 178.380 176.600 -0.071 0.000 0.984 126 E CA 0.826 57.228 56.400 0.002 0.000 0.806 126 E CB -0.102 29.621 29.700 0.040 0.000 0.750 126 E HN 0.483 nan 8.360 nan 0.000 0.458 127 E N 0.602 120.722 120.200 -0.133 0.000 2.230 127 E HA -0.045 4.312 4.350 0.011 0.000 0.192 127 E C 0.611 177.047 176.600 -0.273 0.000 0.987 127 E CA -0.063 56.227 56.400 -0.183 0.000 0.841 127 E CB -0.511 29.076 29.700 -0.188 0.000 0.783 127 E HN 0.129 nan 8.360 nan 0.000 0.481 128 N N 0.943 119.398 118.700 -0.408 0.000 2.417 128 N HA -0.010 4.736 4.740 0.011 0.000 0.272 128 N C 0.808 176.178 175.510 -0.233 0.000 1.304 128 N CA 0.301 53.082 53.050 -0.448 0.000 0.906 128 N CB 0.786 38.923 38.487 -0.583 0.000 1.135 128 N HN 0.005 nan 8.380 nan 0.000 0.483 129 A N 5.973 128.683 122.820 -0.182 0.000 1.855 129 A HA -0.018 4.308 4.320 0.011 0.000 0.215 129 A C -0.372 177.149 177.584 -0.105 0.000 1.191 129 A CA 1.009 52.974 52.037 -0.119 0.000 0.613 129 A CB -1.265 17.681 19.000 -0.091 0.000 0.829 129 A HN 0.656 nan 8.150 nan 0.000 0.442 130 P HA -0.160 nan 4.420 nan 0.000 0.216 130 P C 1.645 178.815 177.300 -0.217 0.000 1.150 130 P CA 0.998 64.050 63.100 -0.080 0.000 0.843 130 P CB -0.081 31.647 31.700 0.047 0.000 0.787 131 L N -0.622 120.417 121.223 -0.308 0.000 2.056 131 L HA -0.153 4.194 4.340 0.011 0.000 0.207 131 L C 2.172 178.895 176.870 -0.245 0.000 1.078 131 L CA 1.978 56.544 54.840 -0.458 0.000 0.749 131 L CB -1.231 40.590 42.059 -0.397 0.000 0.901 131 L HN -0.122 nan 8.230 nan 0.000 0.433 132 Q N -0.338 119.366 119.800 -0.159 0.000 2.123 132 Q HA -0.196 4.151 4.340 0.011 0.000 0.199 132 Q C 2.385 178.336 176.000 -0.080 0.000 0.966 132 Q CA 1.561 57.305 55.803 -0.098 0.000 0.845 132 Q CB -0.416 28.276 28.738 -0.078 0.000 0.907 132 Q HN 0.564 nan 8.270 nan 0.000 0.439 133 R N 1.269 121.716 120.500 -0.088 0.000 2.081 133 R HA -0.156 4.190 4.340 0.011 0.000 0.235 133 R C 2.236 178.500 176.300 -0.061 0.000 1.131 133 R CA 1.783 57.844 56.100 -0.064 0.000 0.960 133 R CB -0.042 30.224 30.300 -0.058 0.000 0.856 133 R HN 0.088 nan 8.270 nan 0.000 0.436 134 K N -0.063 120.278 120.400 -0.098 0.000 2.009 134 K HA -0.139 4.187 4.320 0.011 0.000 0.210 134 K C 1.948 178.520 176.600 -0.047 0.000 1.049 134 K CA 1.700 57.934 56.287 -0.088 0.000 0.929 134 K CB -0.287 32.105 32.500 -0.179 0.000 0.714 134 K HN 0.271 nan 8.250 nan 0.000 0.440 135 A N 0.813 123.600 122.820 -0.056 0.000 1.972 135 A HA -0.210 4.117 4.320 0.011 0.000 0.219 135 A C 2.077 179.670 177.584 0.014 0.000 1.169 135 A CA 1.600 53.636 52.037 -0.002 0.000 0.635 135 A CB -0.521 18.478 19.000 -0.002 0.000 0.810 135 A HN 0.580 nan 8.150 nan 0.000 0.446 136 Q N -0.653 119.141 119.800 -0.010 0.000 2.172 136 Q HA -0.042 4.304 4.340 0.011 0.000 0.200 136 Q C 1.895 177.875 176.000 -0.033 0.000 0.964 136 Q CA 1.049 56.845 55.803 -0.012 0.000 0.855 136 Q CB -0.152 28.574 28.738 -0.020 0.000 0.918 136 Q HN 0.743 nan 8.270 nan 0.000 0.444 137 I N 0.659 121.212 120.570 -0.028 0.000 2.202 137 I HA -0.286 3.890 4.170 0.011 0.000 0.242 137 I C 2.003 178.100 176.117 -0.033 0.000 1.091 137 I CA 0.646 61.924 61.300 -0.036 0.000 1.368 137 I CB -0.214 37.808 38.000 0.036 0.000 1.058 137 I HN 0.253 nan 8.210 nan 0.000 0.410 138 I N 1.061 121.631 120.570 0.000 0.000 2.179 138 I HA -0.299 3.877 4.170 0.011 0.000 0.242 138 I C 2.692 178.658 176.117 -0.252 0.000 1.088 138 I CA 1.862 63.112 61.300 -0.084 0.000 1.357 138 I CB -1.508 36.479 38.000 -0.021 0.000 1.051 138 I HN 0.473 nan 8.210 nan 0.000 0.409 139 Q N 0.885 120.666 119.800 -0.032 0.000 2.297 139 Q HA -0.196 4.150 4.340 0.011 0.000 0.204 139 Q C 2.119 178.151 176.000 0.052 0.000 0.962 139 Q CA 1.076 56.953 55.803 0.124 0.000 0.879 139 Q CB -0.490 28.360 28.738 0.188 0.000 0.947 139 Q HN 0.553 nan 8.270 nan 0.000 0.462 140 Q N 0.185 119.944 119.800 -0.068 0.000 2.096 140 Q HA -0.231 4.115 4.340 0.011 0.000 0.204 140 Q C 1.657 177.574 176.000 -0.139 0.000 0.982 140 Q CA 1.633 57.355 55.803 -0.135 0.000 0.850 140 Q CB -0.067 28.518 28.738 -0.256 0.000 0.901 140 Q HN 0.670 nan 8.270 nan 0.000 0.422 141 H N -1.182 117.879 119.070 -0.015 0.000 2.462 141 H HA -0.091 4.471 4.556 0.011 0.000 0.292 141 H C 1.682 177.036 175.328 0.044 0.000 1.049 141 H CA 1.020 57.062 56.048 -0.010 0.000 1.334 141 H CB -0.062 29.681 29.762 -0.031 0.000 1.404 141 H HN 0.357 nan 8.280 nan 0.000 0.544 142 Y N 1.032 121.433 120.300 0.168 0.000 2.242 142 Y HA -0.063 4.494 4.550 0.011 0.000 0.291 142 Y C 2.341 178.287 175.900 0.077 0.000 1.137 142 Y CA 0.607 58.775 58.100 0.113 0.000 1.181 142 Y CB 0.013 38.534 38.460 0.101 0.000 0.989 142 Y HN 0.019 nan 8.280 nan 0.000 0.527 143 R N 0.169 120.799 120.500 0.217 0.000 2.275 143 R HA 0.108 4.454 4.340 0.011 0.000 0.199 143 R C 1.260 177.616 176.300 0.093 0.000 0.989 143 R CA 0.491 56.667 56.100 0.126 0.000 1.016 143 R CB -0.930 29.423 30.300 0.089 0.000 0.918 143 R HN 0.282 nan 8.270 nan 0.000 0.473 144 G N 1.623 110.484 108.800 0.103 0.000 2.712 144 G HA2 0.006 3.973 3.960 0.011 0.000 0.258 144 G HA3 0.006 3.973 3.960 0.011 0.000 0.258 144 G C 0.110 175.051 174.900 0.068 0.000 1.241 144 G CA -0.002 45.146 45.100 0.079 0.000 0.923 144 G HN 0.192 nan 8.290 nan 0.000 0.548 145 D N -1.913 118.513 120.400 0.043 0.000 2.417 145 D HA 0.050 4.696 4.640 0.011 0.000 0.207 145 D C 0.170 176.479 176.300 0.015 0.000 1.075 145 D CA -0.176 53.840 54.000 0.027 0.000 0.851 145 D CB 0.347 41.156 40.800 0.015 0.000 0.976 145 D HN 0.212 nan 8.370 nan 0.000 0.505 146 D N 1.401 121.805 120.400 0.007 0.000 2.313 146 D HA 0.103 4.749 4.640 0.011 0.000 0.239 146 D C -1.389 174.915 176.300 0.008 0.000 1.142 146 D CA -1.913 52.076 54.000 -0.018 0.000 0.847 146 D CB 2.252 43.008 40.800 -0.074 0.000 1.082 146 D HN -0.103 nan 8.370 nan 0.000 0.480 147 P HA -0.090 nan 4.420 nan 0.000 0.218 147 P C 1.741 179.071 177.300 0.050 0.000 1.149 147 P CA 0.564 63.683 63.100 0.033 0.000 0.817 147 P CB 0.603 32.308 31.700 0.008 0.000 0.785 148 L N -0.459 120.782 121.223 0.030 0.000 2.156 148 L HA -0.049 4.298 4.340 0.011 0.000 0.208 148 L C 2.611 179.565 176.870 0.140 0.000 1.095 148 L CA 1.402 56.304 54.840 0.103 0.000 0.770 148 L CB -0.679 41.399 42.059 0.031 0.000 0.914 148 L HN -0.112 nan 8.230 nan 0.000 0.439 149 K N 0.037 120.441 120.400 0.007 0.000 2.155 149 K HA -0.122 4.204 4.320 0.011 0.000 0.203 149 K C 2.036 178.640 176.600 0.006 0.000 1.052 149 K CA 0.931 57.180 56.287 -0.064 0.000 0.948 149 K CB 0.028 32.354 32.500 -0.291 0.000 0.728 149 K HN 0.274 nan 8.250 nan 0.000 0.448 150 K N 1.114 121.568 120.400 0.089 0.000 2.025 150 K HA -0.115 4.211 4.320 0.011 0.000 0.207 150 K C 1.946 178.657 176.600 0.185 0.000 1.049 150 K CA 1.255 57.665 56.287 0.204 0.000 0.933 150 K CB -0.005 32.676 32.500 0.301 0.000 0.714 150 K HN 0.052 nan 8.250 nan 0.000 0.438 151 K N 0.733 121.205 120.400 0.119 0.000 2.147 151 K HA -0.077 4.250 4.320 0.011 0.000 0.205 151 K C 2.105 178.631 176.600 -0.123 0.000 1.049 151 K CA 1.065 57.389 56.287 0.062 0.000 0.936 151 K CB -0.121 32.454 32.500 0.126 0.000 0.722 151 K HN 0.132 nan 8.250 nan 0.000 0.446 152 I N 0.995 121.425 120.570 -0.233 0.000 2.163 152 I HA -0.262 3.914 4.170 0.011 0.000 0.240 152 I C 2.549 178.359 176.117 -0.512 0.000 1.081 152 I CA 1.106 62.072 61.300 -0.557 0.000 1.353 152 I CB -0.426 37.301 38.000 -0.455 0.000 1.054 152 I HN 0.112 nan 8.210 nan 0.000 0.407 153 A N 0.936 123.626 122.820 -0.217 0.000 1.908 153 A HA -0.255 4.072 4.320 0.011 0.000 0.218 153 A C 2.511 180.129 177.584 0.057 0.000 1.181 153 A CA 2.505 54.492 52.037 -0.083 0.000 0.627 153 A CB -0.937 17.959 19.000 -0.173 0.000 0.818 153 A HN 0.556 nan 8.150 nan 0.000 0.445 154 S N -0.353 115.429 115.700 0.136 0.000 2.345 154 S HA -0.132 4.344 4.470 0.011 0.000 0.220 154 S C 1.766 176.480 174.600 0.190 0.000 1.031 154 S CA 1.433 59.791 58.200 0.263 0.000 0.996 154 S CB -1.120 62.252 63.200 0.287 0.000 0.882 154 S HN 0.270 nan 8.310 nan 0.000 0.445 155 V N 1.296 121.259 119.914 0.081 0.000 2.287 155 V HA -0.129 3.997 4.120 0.011 0.000 0.248 155 V C 2.439 178.713 176.094 0.299 0.000 1.053 155 V CA 1.794 64.162 62.300 0.112 0.000 1.027 155 V CB -1.116 30.681 31.823 -0.042 0.000 0.646 155 V HN 0.374 nan 8.190 nan 0.000 0.447 156 F N -0.586 119.450 119.950 0.143 0.000 2.161 156 F HA -0.144 4.391 4.527 0.012 0.000 0.300 156 F C 2.130 178.096 175.800 0.276 0.000 1.089 156 F CA 1.140 59.289 58.000 0.249 0.000 1.282 156 F CB -1.155 37.966 39.000 0.202 0.000 1.010 156 F HN 0.140 nan 8.300 nan 0.000 0.485 157 L N 0.271 121.740 121.223 0.410 0.000 1.994 157 L HA -0.173 4.174 4.340 0.011 0.000 0.208 157 L C 2.046 179.144 176.870 0.380 0.000 1.071 157 L CA 2.041 57.091 54.840 0.349 0.000 0.745 157 L CB -0.731 41.532 42.059 0.341 0.000 0.892 157 L HN 0.128 nan 8.230 nan 0.000 0.431 158 E N -1.994 118.342 120.200 0.227 0.000 2.307 158 E HA 0.048 4.404 4.350 0.011 0.000 0.195 158 E C 1.882 178.648 176.600 0.278 0.000 0.975 158 E CA 0.576 56.962 56.400 -0.022 0.000 0.878 158 E CB 0.338 29.895 29.700 -0.238 0.000 0.845 158 E HN 0.323 nan 8.360 nan 0.000 0.488 159 S N 0.037 115.962 115.700 0.374 0.000 2.593 159 S HA 0.048 4.524 4.470 0.011 0.000 0.217 159 S C 0.585 175.475 174.600 0.483 0.000 0.966 159 S CA 0.279 58.742 58.200 0.437 0.000 0.914 159 S CB 0.177 63.548 63.200 0.286 0.000 0.776 159 S HN 0.291 nan 8.310 nan 0.000 0.523 160 F N -0.088 120.081 119.950 0.364 0.000 1.868 160 F HA 0.371 4.904 4.527 0.011 0.000 0.245 160 F C 0.939 176.924 175.800 0.309 0.000 1.114 160 F CA -0.091 58.044 58.000 0.224 0.000 1.261 160 F CB -0.535 38.498 39.000 0.055 0.000 1.620 160 F HN -0.031 nan 8.300 nan 0.000 0.567 161 L N 0.096 121.105 121.223 -0.356 0.000 2.083 161 L HA -0.138 4.208 4.340 0.011 0.000 0.209 161 L C 2.314 179.133 176.870 -0.085 0.000 1.083 161 L CA 1.681 56.235 54.840 -0.478 0.000 0.752 161 L CB -0.755 41.126 42.059 -0.296 0.000 0.899 161 L HN 0.178 nan 8.230 nan 0.000 0.433 162 F N -1.203 118.667 119.950 -0.133 0.000 2.250 162 F HA -0.272 4.261 4.527 0.010 0.000 0.301 162 F C 1.862 177.410 175.800 -0.421 0.000 1.077 162 F CA 1.113 58.904 58.000 -0.348 0.000 1.348 162 F CB -0.199 38.555 39.000 -0.409 0.000 1.040 162 F HN 0.050 nan 8.300 nan 0.000 0.509 163 Y N -0.684 119.701 120.300 0.142 0.000 2.578 163 Y HA -0.118 4.439 4.550 0.012 0.000 0.297 163 Y C 2.472 178.545 175.900 0.288 0.000 1.176 163 Y CA 0.654 58.919 58.100 0.275 0.000 1.315 163 Y CB -0.707 37.792 38.460 0.065 0.000 1.031 163 Y HN 0.035 nan 8.280 nan 0.000 0.524 164 S N -1.600 114.229 115.700 0.215 0.000 2.428 164 S HA -0.060 4.416 4.470 0.011 0.000 0.230 164 S C 2.195 176.929 174.600 0.223 0.000 1.014 164 S CA 0.974 59.287 58.200 0.188 0.000 0.957 164 S CB -0.604 62.666 63.200 0.116 0.000 0.784 164 S HN 0.417 nan 8.310 nan 0.000 0.499 165 G N 0.022 108.855 108.800 0.054 0.000 2.545 165 G HA2 0.170 4.136 3.960 0.011 0.000 0.212 165 G HA3 0.170 4.136 3.960 0.011 0.000 0.212 165 G C 0.915 175.872 174.900 0.095 0.000 1.144 165 G CA -0.066 45.001 45.100 -0.056 0.000 0.813 165 G HN 0.460 nan 8.290 nan 0.000 0.531 166 F N -0.179 119.887 119.950 0.193 0.000 2.365 166 F HA 0.138 4.671 4.527 0.009 0.000 0.300 166 F C 2.068 178.075 175.800 0.345 0.000 1.090 166 F CA -0.781 57.361 58.000 0.236 0.000 1.408 166 F CB -0.596 38.499 39.000 0.158 0.000 1.060 166 F HN 0.354 nan 8.300 nan 0.000 0.534 167 W N 0.440 122.007 121.300 0.445 0.000 2.338 167 W HA -0.241 4.425 4.660 0.009 0.000 0.304 167 W C 2.253 178.781 176.519 0.015 0.000 1.212 167 W CA 1.494 58.932 57.345 0.155 0.000 1.264 167 W CB -0.406 29.133 29.460 0.131 0.000 1.142 167 W HN 0.029 nan 8.180 nan 0.000 0.512 168 L N 2.244 123.671 121.223 0.341 0.000 1.989 168 L HA -0.135 4.212 4.340 0.011 0.000 0.211 168 L C -0.488 176.287 176.870 -0.159 0.000 1.071 168 L CA 2.438 57.326 54.840 0.081 0.000 0.749 168 L CB -1.933 40.246 42.059 0.200 0.000 0.890 168 L HN -0.132 nan 8.230 nan 0.000 0.431 169 P HA -0.151 nan 4.420 nan 0.000 0.221 169 P C 1.771 179.077 177.300 0.010 0.000 1.150 169 P CA 1.388 64.624 63.100 0.226 0.000 0.800 169 P CB -0.188 31.712 31.700 0.333 0.000 0.787 170 M N -1.710 117.804 119.600 -0.143 0.000 2.254 170 M HA -0.108 4.378 4.480 0.011 0.000 0.265 170 M C 2.285 178.302 176.300 -0.473 0.000 1.066 170 M CA 1.265 56.397 55.300 -0.280 0.000 1.123 170 M CB -1.649 30.760 32.600 -0.318 0.000 1.388 170 M HN -0.034 nan 8.290 nan 0.000 0.425 171 Y N 0.614 120.375 120.300 -0.899 0.000 2.163 171 Y HA -0.203 4.353 4.550 0.010 0.000 0.288 171 Y C 1.969 177.513 175.900 -0.593 0.000 1.136 171 Y CA 1.532 58.997 58.100 -1.057 0.000 1.147 171 Y CB -0.484 36.884 38.460 -1.820 0.000 0.987 171 Y HN -0.007 nan 8.280 nan 0.000 0.509 172 F N -0.235 119.446 119.950 -0.450 0.000 2.171 172 F HA -0.170 4.365 4.527 0.012 0.000 0.300 172 F C 2.993 178.603 175.800 -0.317 0.000 1.090 172 F CA 1.521 59.305 58.000 -0.360 0.000 1.293 172 F CB -1.411 37.535 39.000 -0.091 0.000 1.013 172 F HN 0.127 nan 8.300 nan 0.000 0.486 173 S N -0.158 115.492 115.700 -0.083 0.000 2.359 173 S HA -0.199 4.277 4.470 0.011 0.000 0.224 173 S C 2.378 176.874 174.600 -0.173 0.000 1.035 173 S CA 1.818 59.952 58.200 -0.110 0.000 1.018 173 S CB -0.637 62.495 63.200 -0.113 0.000 0.876 173 S HN 0.475 nan 8.310 nan 0.000 0.448 174 S N 0.439 115.980 115.700 -0.264 0.000 2.474 174 S HA 0.093 4.569 4.470 0.011 0.000 0.235 174 S C 1.720 176.163 174.600 -0.263 0.000 0.997 174 S CA 0.394 58.437 58.200 -0.262 0.000 0.949 174 S CB -0.320 62.695 63.200 -0.308 0.000 0.766 174 S HN 0.341 nan 8.310 nan 0.000 0.517 175 R N 0.665 120.976 120.500 -0.315 0.000 2.334 175 R HA 0.231 4.577 4.340 0.011 0.000 0.216 175 R C 1.509 177.724 176.300 -0.142 0.000 0.905 175 R CA 0.591 56.540 56.100 -0.251 0.000 1.064 175 R CB -0.406 29.688 30.300 -0.344 0.000 1.046 175 R HN 0.651 nan 8.270 nan 0.000 0.508 176 G N 1.692 110.420 108.800 -0.121 0.000 2.143 176 G HA2 -0.298 3.669 3.960 0.011 0.000 0.248 176 G HA3 -0.298 3.669 3.960 0.011 0.000 0.248 176 G C -0.090 174.770 174.900 -0.066 0.000 0.991 176 G CA 0.311 45.362 45.100 -0.083 0.000 0.689 176 G HN 0.265 nan 8.290 nan 0.000 0.522 177 K N -0.336 120.027 120.400 -0.063 0.000 2.164 177 K HA 0.685 5.011 4.320 0.011 0.000 0.258 177 K C 1.072 177.639 176.600 -0.054 0.000 0.951 177 K CA -0.987 55.256 56.287 -0.074 0.000 0.844 177 K CB 1.438 33.864 32.500 -0.123 0.000 1.099 177 K HN 0.334 nan 8.250 nan 0.000 0.435 178 L N 2.087 123.275 121.223 -0.059 0.000 3.677 178 L HA -0.284 4.063 4.340 0.011 0.000 0.464 178 L C 1.439 178.311 176.870 0.003 0.000 1.278 178 L CA 0.561 55.392 54.840 -0.016 0.000 0.806 178 L CB -1.992 40.063 42.059 -0.006 0.000 1.610 178 L HN 0.961 nan 8.230 nan 0.000 0.867 179 T N -5.241 109.300 114.554 -0.022 0.000 2.867 179 T HA -0.103 4.254 4.350 0.011 0.000 0.268 179 T C 1.481 176.154 174.700 -0.045 0.000 1.057 179 T CA 1.282 63.361 62.100 -0.035 0.000 1.136 179 T CB -0.019 68.822 68.868 -0.046 0.000 0.874 179 T HN 0.531 nan 8.240 nan 0.000 0.466 180 N N 1.083 119.755 118.700 -0.046 0.000 2.250 180 N HA -0.031 4.716 4.740 0.011 0.000 0.181 180 N C 1.966 177.430 175.510 -0.076 0.000 1.017 180 N CA 1.552 54.563 53.050 -0.065 0.000 0.866 180 N CB -0.458 37.992 38.487 -0.062 0.000 0.985 180 N HN 0.458 nan 8.380 nan 0.000 0.429 181 T N 1.404 115.928 114.554 -0.051 0.000 2.788 181 T HA -0.066 4.290 4.350 0.011 0.000 0.268 181 T C 2.063 176.758 174.700 -0.009 0.000 1.044 181 T CA 1.256 63.331 62.100 -0.042 0.000 1.139 181 T CB -0.202 68.674 68.868 0.012 0.000 0.867 181 T HN 0.299 nan 8.240 nan 0.000 0.454 182 A N 1.914 124.737 122.820 0.005 0.000 1.933 182 A HA -0.136 4.190 4.320 0.011 0.000 0.218 182 A C 2.099 179.628 177.584 -0.092 0.000 1.175 182 A CA 1.607 53.637 52.037 -0.013 0.000 0.628 182 A CB -0.568 18.423 19.000 -0.015 0.000 0.814 182 A HN 0.326 nan 8.150 nan 0.000 0.444 183 D N -0.194 120.137 120.400 -0.115 0.000 2.144 183 D HA -0.127 4.520 4.640 0.011 0.000 0.199 183 D C 1.900 178.040 176.300 -0.266 0.000 0.984 183 D CA 0.855 54.753 54.000 -0.171 0.000 0.834 183 D CB -0.372 40.339 40.800 -0.147 0.000 0.955 183 D HN 0.435 nan 8.370 nan 0.000 0.465 184 L N 0.512 121.583 121.223 -0.253 0.000 1.989 184 L HA -0.179 4.167 4.340 0.011 0.000 0.211 184 L C 2.093 178.723 176.870 -0.401 0.000 1.071 184 L CA 1.016 55.639 54.840 -0.361 0.000 0.749 184 L CB -0.093 41.833 42.059 -0.223 0.000 0.890 184 L HN -0.012 nan 8.230 nan 0.000 0.431 185 I N -0.123 120.319 120.570 -0.213 0.000 2.361 185 I HA -0.272 3.904 4.170 0.011 0.000 0.251 185 I C 2.649 178.550 176.117 -0.360 0.000 1.133 185 I CA 1.365 62.544 61.300 -0.201 0.000 1.413 185 I CB -1.239 36.755 38.000 -0.010 0.000 1.073 185 I HN 0.349 nan 8.210 nan 0.000 0.424 186 R N 0.206 120.523 120.500 -0.305 0.000 2.115 186 R HA -0.073 4.274 4.340 0.011 0.000 0.230 186 R C 2.319 178.408 176.300 -0.353 0.000 1.111 186 R CA 0.875 56.806 56.100 -0.281 0.000 0.976 186 R CB -0.156 30.021 30.300 -0.204 0.000 0.870 186 R HN 0.336 nan 8.270 nan 0.000 0.445 187 L N 0.170 121.072 121.223 -0.535 0.000 2.093 187 L HA -0.141 4.205 4.340 0.011 0.000 0.208 187 L C 2.221 178.778 176.870 -0.521 0.000 1.085 187 L CA 1.114 55.505 54.840 -0.750 0.000 0.755 187 L CB -0.291 40.832 42.059 -1.559 0.000 0.904 187 L HN 0.151 nan 8.230 nan 0.000 0.435 188 I N -0.224 120.054 120.570 -0.487 0.000 2.202 188 I HA -0.294 3.882 4.170 0.011 0.000 0.242 188 I C 2.422 178.343 176.117 -0.326 0.000 1.091 188 I CA 1.462 62.522 61.300 -0.401 0.000 1.368 188 I CB -0.226 37.508 38.000 -0.444 0.000 1.058 188 I HN 0.129 nan 8.210 nan 0.000 0.410 189 I N 0.449 120.784 120.570 -0.391 0.000 2.208 189 I HA -0.325 3.851 4.170 0.011 0.000 0.245 189 I C 2.801 178.864 176.117 -0.091 0.000 1.097 189 I CA 1.361 62.509 61.300 -0.252 0.000 1.363 189 I CB -0.385 37.463 38.000 -0.253 0.000 1.051 189 I HN 0.202 nan 8.210 nan 0.000 0.413 190 R N 0.745 121.173 120.500 -0.119 0.000 2.096 190 R HA -0.193 4.153 4.340 0.011 0.000 0.235 190 R C 1.802 178.081 176.300 -0.035 0.000 1.127 190 R CA 1.744 57.804 56.100 -0.066 0.000 0.968 190 R CB -0.117 30.125 30.300 -0.096 0.000 0.861 190 R HN 0.325 nan 8.270 nan 0.000 0.440 191 D N 0.384 120.761 120.400 -0.039 0.000 2.097 191 D HA -0.142 4.504 4.640 0.011 0.000 0.197 191 D C 1.782 177.897 176.300 -0.308 0.000 0.984 191 D CA 1.064 55.005 54.000 -0.100 0.000 0.826 191 D CB -0.104 40.738 40.800 0.070 0.000 0.973 191 D HN 0.196 nan 8.370 nan 0.000 0.460 192 E N 0.646 120.738 120.200 -0.181 0.000 2.204 192 E HA -0.063 4.294 4.350 0.011 0.000 0.194 192 E C 2.006 178.678 176.600 0.121 0.000 0.989 192 E CA 0.528 56.895 56.400 -0.055 0.000 0.824 192 E CB -0.216 29.511 29.700 0.044 0.000 0.756 192 E HN 0.204 nan 8.360 nan 0.000 0.477 193 A N 0.933 123.819 122.820 0.111 0.000 1.902 193 A HA -0.138 4.188 4.320 0.011 0.000 0.217 193 A C 2.552 180.254 177.584 0.196 0.000 1.181 193 A CA 1.517 53.644 52.037 0.150 0.000 0.623 193 A CB -0.551 18.507 19.000 0.097 0.000 0.818 193 A HN 0.152 nan 8.150 nan 0.000 0.443 194 V N -0.500 119.515 119.914 0.169 0.000 2.548 194 V HA -0.229 3.897 4.120 0.011 0.000 0.249 194 V C 2.205 178.556 176.094 0.429 0.000 1.055 194 V CA 1.895 64.339 62.300 0.240 0.000 1.065 194 V CB -1.282 30.635 31.823 0.156 0.000 0.681 194 V HN 0.695 nan 8.190 nan 0.000 0.462 195 H N 0.367 119.575 119.070 0.230 0.000 2.321 195 H HA -0.110 4.453 4.556 0.011 0.000 0.300 195 H C 2.412 177.898 175.328 0.263 0.000 1.087 195 H CA 1.101 57.297 56.048 0.246 0.000 1.319 195 H CB -0.155 29.719 29.762 0.187 0.000 1.379 195 H HN 0.515 nan 8.280 nan 0.000 0.501 196 G N 0.084 109.107 108.800 0.371 0.000 2.404 196 G HA2 -0.317 3.649 3.960 0.011 0.000 0.215 196 G HA3 -0.317 3.649 3.960 0.011 0.000 0.215 196 G C 1.561 176.619 174.900 0.264 0.000 1.174 196 G CA 0.729 45.992 45.100 0.272 0.000 0.780 196 G HN 0.469 nan 8.290 nan 0.000 0.537 197 Y N -0.045 120.373 120.300 0.196 0.000 2.128 197 Y HA -0.251 4.305 4.550 0.010 0.000 0.284 197 Y C 2.482 178.534 175.900 0.255 0.000 1.154 197 Y CA 2.112 60.324 58.100 0.187 0.000 1.149 197 Y CB -0.334 38.221 38.460 0.159 0.000 0.976 197 Y HN 0.226 nan 8.280 nan 0.000 0.505 198 Y N 0.292 120.779 120.300 0.312 0.000 2.184 198 Y HA -0.160 4.396 4.550 0.010 0.000 0.290 198 Y C 2.171 178.180 175.900 0.181 0.000 1.129 198 Y CA 1.759 60.005 58.100 0.243 0.000 1.144 198 Y CB -0.565 38.068 38.460 0.289 0.000 0.995 198 Y HN 0.167 nan 8.280 nan 0.000 0.513 199 I N -0.373 120.270 120.570 0.122 0.000 2.252 199 I HA -0.238 3.938 4.170 0.011 0.000 0.245 199 I C 2.615 178.724 176.117 -0.014 0.000 1.102 199 I CA 1.414 62.719 61.300 0.008 0.000 1.385 199 I CB -0.952 37.099 38.000 0.085 0.000 1.064 199 I HN 0.341 nan 8.210 nan 0.000 0.414 200 G N 0.054 108.855 108.800 0.000 0.000 2.418 200 G HA2 -0.336 3.630 3.960 0.011 0.000 0.217 200 G HA3 -0.336 3.630 3.960 0.011 0.000 0.217 200 G C 1.636 176.517 174.900 -0.032 0.000 1.158 200 G CA 0.767 45.843 45.100 -0.041 0.000 0.771 200 G HN 0.400 nan 8.290 nan 0.000 0.545 201 Y N 1.583 121.739 120.300 -0.240 0.000 2.145 201 Y HA -0.068 4.488 4.550 0.010 0.000 0.286 201 Y C 2.635 178.416 175.900 -0.197 0.000 1.145 201 Y CA 2.022 59.957 58.100 -0.274 0.000 1.148 201 Y CB 0.065 38.290 38.460 -0.393 0.000 0.981 201 Y HN -0.009 nan 8.280 nan 0.000 0.507 202 K N -0.472 119.770 120.400 -0.263 0.000 2.155 202 K HA -0.198 4.128 4.320 0.011 0.000 0.203 202 K C 1.963 178.435 176.600 -0.214 0.000 1.052 202 K CA 1.370 57.467 56.287 -0.317 0.000 0.948 202 K CB -1.035 31.299 32.500 -0.276 0.000 0.728 202 K HN 0.520 nan 8.250 nan 0.000 0.448 203 Y N 2.606 122.764 120.300 -0.237 0.000 2.128 203 Y HA -0.282 4.275 4.550 0.011 0.000 0.284 203 Y C 2.183 177.955 175.900 -0.214 0.000 1.154 203 Y CA 1.863 59.850 58.100 -0.189 0.000 1.149 203 Y CB -0.149 38.211 38.460 -0.166 0.000 0.976 203 Y HN 0.134 nan 8.280 nan 0.000 0.505 204 Q N -0.242 119.409 119.800 -0.247 0.000 2.167 204 Q HA -0.160 4.186 4.340 0.011 0.000 0.202 204 Q C 2.136 177.919 176.000 -0.361 0.000 0.970 204 Q CA 1.278 56.884 55.803 -0.328 0.000 0.855 204 Q CB -0.053 28.547 28.738 -0.231 0.000 0.911 204 Q HN 0.311 nan 8.270 nan 0.000 0.438 205 K N 0.681 120.827 120.400 -0.424 0.000 2.097 205 K HA -0.048 4.278 4.320 0.011 0.000 0.205 205 K C 1.580 178.019 176.600 -0.269 0.000 1.050 205 K CA 0.760 56.824 56.287 -0.371 0.000 0.938 205 K CB -0.261 31.964 32.500 -0.458 0.000 0.718 205 K HN 0.249 nan 8.250 nan 0.000 0.442 206 N N 0.746 119.281 118.700 -0.275 0.000 2.244 206 N HA -0.049 4.698 4.740 0.011 0.000 0.183 206 N C 1.725 177.087 175.510 -0.247 0.000 1.016 206 N CA 0.853 53.766 53.050 -0.228 0.000 0.866 206 N CB -0.012 38.350 38.487 -0.208 0.000 0.980 206 N HN 0.231 nan 8.380 nan 0.000 0.430 207 M N 0.627 120.025 119.600 -0.337 0.000 2.476 207 M HA -0.051 4.436 4.480 0.011 0.000 0.262 207 M C 1.058 177.245 176.300 -0.188 0.000 1.079 207 M CA 0.937 56.060 55.300 -0.295 0.000 1.104 207 M CB -0.140 32.227 32.600 -0.389 0.000 1.409 207 M HN 0.065 nan 8.290 nan 0.000 0.467 208 E N 0.844 120.937 120.200 -0.179 0.000 2.511 208 E HA -0.125 4.231 4.350 0.011 0.000 0.196 208 E C 1.225 177.766 176.600 -0.099 0.000 1.066 208 E CA 0.581 56.904 56.400 -0.127 0.000 0.871 208 E CB 0.133 29.756 29.700 -0.129 0.000 0.863 208 E HN 0.547 nan 8.360 nan 0.000 0.520 209 K N 0.341 120.678 120.400 -0.105 0.000 2.413 209 K HA 0.195 4.521 4.320 0.011 0.000 0.204 209 K C 0.465 177.021 176.600 -0.072 0.000 1.041 209 K CA -0.162 56.077 56.287 -0.080 0.000 1.082 209 K CB 0.108 32.562 32.500 -0.077 0.000 0.871 209 K HN 0.031 nan 8.250 nan 0.000 0.535 210 I N -1.108 119.413 120.570 -0.082 0.000 2.750 210 I HA 0.452 4.628 4.170 0.011 0.000 0.308 210 I C 0.021 176.106 176.117 -0.053 0.000 1.016 210 I CA -1.242 60.018 61.300 -0.067 0.000 1.098 210 I CB 1.894 39.847 38.000 -0.079 0.000 1.279 210 I HN 0.061 nan 8.210 nan 0.000 0.454 211 S N 4.079 119.755 115.700 -0.039 0.000 2.573 211 S HA 0.093 4.569 4.470 0.011 0.000 0.277 211 S C 0.980 175.567 174.600 -0.022 0.000 1.346 211 S CA -0.686 57.498 58.200 -0.028 0.000 1.034 211 S CB 1.136 64.323 63.200 -0.021 0.000 0.879 211 S HN 0.803 nan 8.310 nan 0.000 0.528 212 L N 2.117 123.331 121.223 -0.015 0.000 2.083 212 L HA -0.012 4.335 4.340 0.011 0.000 0.209 212 L C 2.262 179.134 176.870 0.004 0.000 1.083 212 L CA 2.391 57.228 54.840 -0.005 0.000 0.752 212 L CB -1.908 40.150 42.059 -0.002 0.000 0.899 212 L HN 1.033 nan 8.230 nan 0.000 0.433 213 G N -1.031 107.769 108.800 0.001 0.000 2.408 213 G HA2 -0.313 3.653 3.960 0.011 0.000 0.217 213 G HA3 -0.313 3.653 3.960 0.011 0.000 0.217 213 G C 1.458 176.364 174.900 0.009 0.000 1.150 213 G CA 0.632 45.736 45.100 0.006 0.000 0.776 213 G HN 0.491 nan 8.290 nan 0.000 0.542 214 Q N -0.110 119.690 119.800 -0.000 0.000 2.119 214 Q HA -0.017 4.329 4.340 0.011 0.000 0.201 214 Q C 2.735 178.742 176.000 0.011 0.000 0.972 214 Q CA 0.607 56.408 55.803 -0.003 0.000 0.847 214 Q CB -0.039 28.686 28.738 -0.022 0.000 0.903 214 Q HN 0.432 nan 8.270 nan 0.000 0.433 215 R N 0.103 120.610 120.500 0.011 0.000 2.083 215 R HA -0.130 4.216 4.340 0.011 0.000 0.237 215 R C 2.096 178.452 176.300 0.093 0.000 1.137 215 R CA 1.332 57.456 56.100 0.040 0.000 0.951 215 R CB -0.119 30.197 30.300 0.026 0.000 0.851 215 R HN 0.252 nan 8.270 nan 0.000 0.434 216 E N 0.543 120.784 120.200 0.068 0.000 2.150 216 E HA -0.187 4.170 4.350 0.011 0.000 0.193 216 E C 1.806 178.451 176.600 0.076 0.000 0.985 216 E CA 0.946 57.387 56.400 0.068 0.000 0.814 216 E CB 0.013 29.737 29.700 0.039 0.000 0.752 216 E HN 0.239 nan 8.360 nan 0.000 0.466 217 E N 0.723 120.965 120.200 0.070 0.000 2.106 217 E HA -0.073 4.283 4.350 0.011 0.000 0.192 217 E C 2.047 178.728 176.600 0.136 0.000 0.984 217 E CA 0.620 57.068 56.400 0.080 0.000 0.806 217 E CB -0.180 29.548 29.700 0.047 0.000 0.750 217 E HN 0.187 nan 8.360 nan 0.000 0.458 218 L N 0.071 121.382 121.223 0.147 0.000 2.240 218 L HA -0.019 4.328 4.340 0.011 0.000 0.211 218 L C 2.503 179.562 176.870 0.315 0.000 1.106 218 L CA 0.927 55.910 54.840 0.238 0.000 0.793 218 L CB -0.247 41.943 42.059 0.218 0.000 0.927 218 L HN 0.071 nan 8.230 nan 0.000 0.446 219 K N -0.264 120.272 120.400 0.227 0.000 2.097 219 K HA -0.128 4.198 4.320 0.011 0.000 0.205 219 K C 2.174 178.862 176.600 0.146 0.000 1.050 219 K CA 1.460 57.799 56.287 0.086 0.000 0.938 219 K CB 0.106 32.621 32.500 0.025 0.000 0.718 219 K HN 0.151 nan 8.250 nan 0.000 0.442 220 S N 0.519 116.304 115.700 0.143 0.000 2.383 220 S HA -0.115 4.361 4.470 0.011 0.000 0.227 220 S C 1.451 176.160 174.600 0.182 0.000 1.026 220 S CA 1.055 59.333 58.200 0.130 0.000 0.981 220 S CB -0.340 62.914 63.200 0.091 0.000 0.818 220 S HN 0.410 nan 8.310 nan 0.000 0.472 221 F N 2.684 122.683 119.950 0.083 0.000 2.113 221 F HA -0.041 4.493 4.527 0.012 0.000 0.297 221 F C 2.296 178.150 175.800 0.091 0.000 1.103 221 F CA 1.062 59.107 58.000 0.076 0.000 1.248 221 F CB -0.727 38.304 39.000 0.052 0.000 0.999 221 F HN 0.166 nan 8.300 nan 0.000 0.475 222 A N 0.120 122.984 122.820 0.073 0.000 1.877 222 A HA -0.177 4.150 4.320 0.011 0.000 0.216 222 A C 2.107 179.669 177.584 -0.036 0.000 1.186 222 A CA 1.807 53.833 52.037 -0.019 0.000 0.620 222 A CB -1.605 17.411 19.000 0.027 0.000 0.822 222 A HN 0.450 nan 8.150 nan 0.000 0.443 223 F N 0.442 120.352 119.950 -0.067 0.000 2.234 223 F HA -0.126 4.407 4.527 0.009 0.000 0.299 223 F C 1.994 177.720 175.800 -0.123 0.000 1.087 223 F CA 1.589 59.521 58.000 -0.112 0.000 1.340 223 F CB -0.195 38.711 39.000 -0.156 0.000 1.031 223 F HN 0.208 nan 8.300 nan 0.000 0.500 224 D N -0.183 120.238 120.400 0.035 0.000 2.123 224 D HA -0.130 4.516 4.640 0.011 0.000 0.200 224 D C 2.215 178.457 176.300 -0.097 0.000 0.976 224 D CA 0.806 54.788 54.000 -0.031 0.000 0.831 224 D CB -0.574 40.207 40.800 -0.032 0.000 0.974 224 D HN 0.153 nan 8.370 nan 0.000 0.469 225 L N 0.399 121.477 121.223 -0.241 0.000 2.046 225 L HA -0.071 4.276 4.340 0.011 0.000 0.208 225 L C 2.061 178.897 176.870 -0.058 0.000 1.077 225 L CA 1.175 55.896 54.840 -0.197 0.000 0.747 225 L CB -0.529 41.276 42.059 -0.423 0.000 0.896 225 L HN 0.010 nan 8.230 nan 0.000 0.432 226 L N -0.806 120.326 121.223 -0.152 0.000 1.989 226 L HA -0.218 4.128 4.340 0.011 0.000 0.211 226 L C 2.304 179.124 176.870 -0.085 0.000 1.071 226 L CA 1.948 56.535 54.840 -0.421 0.000 0.749 226 L CB -0.535 41.114 42.059 -0.684 0.000 0.890 226 L HN 0.280 nan 8.230 nan 0.000 0.431 227 L N -0.712 120.504 121.223 -0.011 0.000 2.141 227 L HA -0.200 4.146 4.340 0.011 0.000 0.209 227 L C 2.562 179.529 176.870 0.162 0.000 1.094 227 L CA 1.468 56.382 54.840 0.123 0.000 0.763 227 L CB -0.519 41.582 42.059 0.069 0.000 0.908 227 L HN 0.452 nan 8.230 nan 0.000 0.437 228 E N 0.568 120.818 120.200 0.084 0.000 2.031 228 E HA -0.222 4.134 4.350 0.011 0.000 0.193 228 E C 2.330 178.988 176.600 0.097 0.000 0.994 228 E CA 1.156 57.601 56.400 0.075 0.000 0.800 228 E CB -0.023 29.704 29.700 0.045 0.000 0.752 228 E HN 0.424 nan 8.360 nan 0.000 0.447 229 L N 0.058 121.353 121.223 0.120 0.000 2.093 229 L HA -0.165 4.181 4.340 0.011 0.000 0.208 229 L C 2.525 179.517 176.870 0.204 0.000 1.085 229 L CA 1.049 55.971 54.840 0.136 0.000 0.755 229 L CB -0.526 41.631 42.059 0.162 0.000 0.904 229 L HN 0.285 nan 8.230 nan 0.000 0.435 230 Y N 1.150 121.567 120.300 0.196 0.000 2.128 230 Y HA -0.334 4.221 4.550 0.009 0.000 0.284 230 Y C 2.284 178.274 175.900 0.150 0.000 1.154 230 Y CA 2.029 60.287 58.100 0.263 0.000 1.149 230 Y CB -0.344 38.273 38.460 0.260 0.000 0.976 230 Y HN 0.230 nan 8.280 nan 0.000 0.505 231 D N -0.435 119.967 120.400 0.003 0.000 2.144 231 D HA -0.216 4.430 4.640 0.011 0.000 0.199 231 D C 2.057 178.304 176.300 -0.089 0.000 0.984 231 D CA 1.500 55.436 54.000 -0.105 0.000 0.834 231 D CB -0.550 40.257 40.800 0.012 0.000 0.955 231 D HN 0.479 nan 8.370 nan 0.000 0.465 232 N N -0.123 118.560 118.700 -0.028 0.000 2.270 232 N HA -0.177 4.570 4.740 0.011 0.000 0.181 232 N C 1.503 177.002 175.510 -0.017 0.000 1.016 232 N CA 0.768 53.804 53.050 -0.023 0.000 0.870 232 N CB 0.091 38.568 38.487 -0.016 0.000 0.979 232 N HN 0.080 nan 8.380 nan 0.000 0.431 233 E N 0.824 121.005 120.200 -0.031 0.000 2.216 233 E HA 0.031 4.387 4.350 0.011 0.000 0.192 233 E C 2.129 178.721 176.600 -0.014 0.000 0.988 233 E CA 0.377 56.780 56.400 0.006 0.000 0.834 233 E CB -0.094 29.582 29.700 -0.041 0.000 0.772 233 E HN 0.360 nan 8.360 nan 0.000 0.479 234 L N 0.124 121.261 121.223 -0.143 0.000 2.046 234 L HA -0.208 4.138 4.340 0.011 0.000 0.208 234 L C 2.521 179.354 176.870 -0.061 0.000 1.077 234 L CA 1.388 56.134 54.840 -0.158 0.000 0.747 234 L CB -0.411 41.490 42.059 -0.263 0.000 0.896 234 L HN 0.211 nan 8.230 nan 0.000 0.432 235 Q N -0.644 119.139 119.800 -0.029 0.000 2.124 235 Q HA -0.252 4.095 4.340 0.011 0.000 0.202 235 Q C 2.044 178.091 176.000 0.079 0.000 0.977 235 Q CA 1.726 57.536 55.803 0.012 0.000 0.850 235 Q CB -0.408 28.334 28.738 0.007 0.000 0.901 235 Q HN 0.474 nan 8.270 nan 0.000 0.429 236 Y N 0.158 120.436 120.300 -0.038 0.000 2.200 236 Y HA -0.138 4.418 4.550 0.010 0.000 0.290 236 Y C 2.058 177.988 175.900 0.050 0.000 1.137 236 Y CA 2.041 60.137 58.100 -0.006 0.000 1.163 236 Y CB -0.567 37.872 38.460 -0.034 0.000 0.988 236 Y HN 0.123 nan 8.280 nan 0.000 0.518 237 T N 0.273 114.813 114.554 -0.024 0.000 2.746 237 T HA -0.171 4.185 4.350 0.011 0.000 0.267 237 T C 1.397 176.109 174.700 0.020 0.000 1.039 237 T CA 1.657 63.742 62.100 -0.026 0.000 1.142 237 T CB -0.353 68.478 68.868 -0.061 0.000 0.866 237 T HN 0.337 nan 8.240 nan 0.000 0.444 238 D N 1.005 121.400 120.400 -0.009 0.000 2.178 238 D HA -0.065 4.582 4.640 0.011 0.000 0.201 238 D C 2.184 178.490 176.300 0.010 0.000 0.980 238 D CA 0.964 54.960 54.000 -0.007 0.000 0.842 238 D CB -0.147 40.642 40.800 -0.017 0.000 0.948 238 D HN 0.546 nan 8.370 nan 0.000 0.472 239 E N -0.119 120.097 120.200 0.026 0.000 2.122 239 E HA 0.008 4.364 4.350 0.011 0.000 0.190 239 E C 2.325 178.980 176.600 0.093 0.000 0.977 239 E CA 0.063 56.517 56.400 0.090 0.000 0.820 239 E CB 0.158 29.940 29.700 0.135 0.000 0.770 239 E HN 0.220 nan 8.360 nan 0.000 0.462 240 L N -0.150 121.039 121.223 -0.057 0.000 1.988 240 L HA -0.158 4.188 4.340 0.011 0.000 0.207 240 L C 1.494 178.122 176.870 -0.403 0.000 1.071 240 L CA 1.219 55.867 54.840 -0.319 0.000 0.744 240 L CB -0.137 41.573 42.059 -0.581 0.000 0.893 240 L HN 0.190 nan 8.230 nan 0.000 0.433 241 Y N -0.816 119.366 120.300 -0.196 0.000 2.537 241 Y HA 0.189 4.747 4.550 0.014 0.000 0.303 241 Y C 1.937 177.715 175.900 -0.204 0.000 1.176 241 Y CA 0.108 58.087 58.100 -0.202 0.000 1.273 241 Y CB -0.594 37.742 38.460 -0.205 0.000 1.110 241 Y HN 0.101 nan 8.280 nan 0.000 0.518 242 A N 0.198 122.978 122.820 -0.066 0.000 1.940 242 A HA -0.178 4.148 4.320 0.011 0.000 0.219 242 A C 2.028 179.542 177.584 -0.116 0.000 1.176 242 A CA 1.673 53.668 52.037 -0.070 0.000 0.631 242 A CB -0.146 18.831 19.000 -0.038 0.000 0.814 242 A HN 0.344 nan 8.150 nan 0.000 0.446 243 E N -0.090 120.013 120.200 -0.161 0.000 2.478 243 E HA 0.007 4.363 4.350 0.011 0.000 0.194 243 E C 0.669 177.099 176.600 -0.283 0.000 1.045 243 E CA 0.854 57.141 56.400 -0.190 0.000 0.868 243 E CB -0.137 29.453 29.700 -0.185 0.000 0.885 243 E HN 0.761 nan 8.360 nan 0.000 0.505 244 T N -1.177 113.161 114.554 -0.360 0.000 2.950 244 T HA 0.444 4.800 4.350 0.011 0.000 0.288 244 T C -2.464 171.937 174.700 -0.499 0.000 1.035 244 T CA -1.933 59.776 62.100 -0.652 0.000 1.028 244 T CB 2.416 70.621 68.868 -1.104 0.000 1.109 244 T HN -0.263 nan 8.240 nan 0.000 0.514 245 P HA 0.317 nan 4.420 nan 0.000 0.248 245 P C -0.281 176.947 177.300 -0.120 0.000 1.708 245 P CA -0.335 62.598 63.100 -0.278 0.000 1.062 245 P CB -0.187 31.417 31.700 -0.160 0.000 1.562 246 W N -0.456 120.722 121.300 -0.202 0.000 3.127 246 W HA 0.420 5.085 4.660 0.008 0.000 0.344 246 W C 1.709 177.846 176.519 -0.637 0.000 1.151 246 W CA -0.216 56.886 57.345 -0.406 0.000 1.765 246 W CB -1.260 27.905 29.460 -0.493 0.000 1.085 246 W HN 0.044 nan 8.180 nan 0.000 0.596 247 A N 1.075 123.726 122.820 -0.281 0.000 1.892 247 A HA -0.234 4.092 4.320 0.011 0.000 0.218 247 A C 1.829 179.211 177.584 -0.336 0.000 1.188 247 A CA 2.311 54.132 52.037 -0.361 0.000 0.631 247 A CB -0.700 18.193 19.000 -0.179 0.000 0.822 247 A HN 0.058 nan 8.150 nan 0.000 0.447 248 D N -0.359 119.917 120.400 -0.207 0.000 2.182 248 D HA -0.139 4.508 4.640 0.011 0.000 0.201 248 D C 1.497 177.695 176.300 -0.170 0.000 0.986 248 D CA 1.338 55.253 54.000 -0.141 0.000 0.847 248 D CB -0.340 40.417 40.800 -0.072 0.000 0.942 248 D HN 0.484 nan 8.370 nan 0.000 0.467 249 D N 0.174 120.422 120.400 -0.254 0.000 2.194 249 D HA -0.074 4.573 4.640 0.011 0.000 0.204 249 D C 2.146 178.162 176.300 -0.474 0.000 0.964 249 D CA 0.246 54.098 54.000 -0.248 0.000 0.846 249 D CB 0.525 41.229 40.800 -0.159 0.000 0.962 249 D HN -0.000 nan 8.370 nan 0.000 0.490 250 V N 1.164 120.536 119.914 -0.904 0.000 2.358 250 V HA -0.196 3.930 4.120 0.011 0.000 0.246 250 V C 2.436 178.349 176.094 -0.302 0.000 1.047 250 V CA 1.414 63.146 62.300 -0.948 0.000 1.035 250 V CB -0.321 30.742 31.823 -1.265 0.000 0.658 250 V HN 0.120 nan 8.190 nan 0.000 0.452 251 K N 0.440 120.698 120.400 -0.237 0.000 2.097 251 K HA -0.109 4.218 4.320 0.011 0.000 0.206 251 K C 2.307 178.925 176.600 0.029 0.000 1.049 251 K CA 1.403 57.654 56.287 -0.061 0.000 0.933 251 K CB -0.415 32.051 32.500 -0.057 0.000 0.717 251 K HN 0.475 nan 8.250 nan 0.000 0.442 252 A N 1.000 123.832 122.820 0.020 0.000 1.902 252 A HA -0.179 4.148 4.320 0.011 0.000 0.217 252 A C 1.955 179.649 177.584 0.184 0.000 1.181 252 A CA 1.186 53.274 52.037 0.084 0.000 0.623 252 A CB -0.637 18.406 19.000 0.071 0.000 0.818 252 A HN 0.329 nan 8.150 nan 0.000 0.443 253 F N 0.237 120.216 119.950 0.048 0.000 2.293 253 F HA -0.009 4.522 4.527 0.008 0.000 0.300 253 F C 1.800 177.733 175.800 0.221 0.000 1.086 253 F CA 0.794 58.903 58.000 0.182 0.000 1.375 253 F CB -0.276 38.905 39.000 0.301 0.000 1.045 253 F HN 0.128 nan 8.300 nan 0.000 0.516 254 L N -1.293 120.007 121.223 0.128 0.000 2.056 254 L HA -0.270 4.077 4.340 0.011 0.000 0.207 254 L C 2.513 179.369 176.870 -0.023 0.000 1.078 254 L CA 1.256 56.168 54.840 0.121 0.000 0.749 254 L CB -0.757 41.432 42.059 0.216 0.000 0.901 254 L HN 0.159 nan 8.230 nan 0.000 0.433 255 C N -1.516 117.654 119.300 -0.216 0.000 2.435 255 C HA -0.184 4.283 4.460 0.011 0.000 0.279 255 C C 2.662 177.419 174.990 -0.388 0.000 1.321 255 C CA 0.113 58.702 59.018 -0.716 0.000 1.752 255 C CB -0.932 26.438 27.740 -0.618 0.000 1.959 255 C HN 0.566 nan 8.230 nan 0.000 0.500 256 Y N 2.861 123.018 120.300 -0.239 0.000 2.181 256 Y HA -0.116 4.440 4.550 0.010 0.000 0.288 256 Y C 2.216 177.977 175.900 -0.232 0.000 1.146 256 Y CA 1.769 59.773 58.100 -0.159 0.000 1.164 256 Y CB -0.630 37.804 38.460 -0.044 0.000 0.982 256 Y HN 0.313 nan 8.280 nan 0.000 0.515 257 N N 0.364 118.746 118.700 -0.530 0.000 2.333 257 N HA -0.035 4.712 4.740 0.011 0.000 0.178 257 N C 2.006 177.312 175.510 -0.340 0.000 1.018 257 N CA 0.966 53.651 53.050 -0.608 0.000 0.882 257 N CB -0.364 37.693 38.487 -0.718 0.000 0.984 257 N HN 0.492 nan 8.380 nan 0.000 0.434 258 A N 2.166 124.751 122.820 -0.392 0.000 1.917 258 A HA -0.193 4.133 4.320 0.011 0.000 0.219 258 A C 2.022 179.386 177.584 -0.368 0.000 1.182 258 A CA 1.467 53.076 52.037 -0.713 0.000 0.633 258 A CB -0.480 17.764 19.000 -1.259 0.000 0.819 258 A HN 0.223 nan 8.150 nan 0.000 0.448 259 N N -0.076 118.472 118.700 -0.254 0.000 2.120 259 N HA -0.133 4.613 4.740 0.011 0.000 0.188 259 N C 1.619 177.059 175.510 -0.117 0.000 1.024 259 N CA 1.651 54.636 53.050 -0.109 0.000 0.852 259 N CB -0.347 38.103 38.487 -0.061 0.000 1.003 259 N HN 0.597 nan 8.380 nan 0.000 0.424 260 K N 0.661 120.935 120.400 -0.211 0.000 2.097 260 K HA 0.060 4.387 4.320 0.011 0.000 0.205 260 K C 2.081 178.652 176.600 -0.047 0.000 1.050 260 K CA 1.074 57.269 56.287 -0.154 0.000 0.938 260 K CB -0.114 32.224 32.500 -0.271 0.000 0.718 260 K HN 0.120 nan 8.250 nan 0.000 0.442 261 A N 1.382 124.186 122.820 -0.026 0.000 1.883 261 A HA -0.164 4.162 4.320 0.011 0.000 0.217 261 A C 2.103 179.754 177.584 0.112 0.000 1.186 261 A CA 1.363 53.463 52.037 0.106 0.000 0.624 261 A CB -0.707 18.427 19.000 0.223 0.000 0.822 261 A HN 0.171 nan 8.150 nan 0.000 0.444 262 L N -1.312 119.950 121.223 0.064 0.000 2.083 262 L HA -0.200 4.146 4.340 0.011 0.000 0.209 262 L C 2.784 179.694 176.870 0.067 0.000 1.083 262 L CA 1.549 56.442 54.840 0.089 0.000 0.752 262 L CB -0.453 41.621 42.059 0.025 0.000 0.899 262 L HN 0.430 nan 8.230 nan 0.000 0.433 263 M N -0.916 118.708 119.600 0.038 0.000 2.319 263 M HA -0.142 4.344 4.480 0.011 0.000 0.265 263 M C 1.714 178.020 176.300 0.010 0.000 1.068 263 M CA 1.514 56.834 55.300 0.032 0.000 1.118 263 M CB -0.547 32.073 32.600 0.033 0.000 1.395 263 M HN 0.269 nan 8.290 nan 0.000 0.435 264 N N 0.585 119.293 118.700 0.013 0.000 2.223 264 N HA -0.090 4.657 4.740 0.011 0.000 0.185 264 N C 1.377 176.839 175.510 -0.079 0.000 1.016 264 N CA 0.932 53.984 53.050 0.003 0.000 0.863 264 N CB -0.057 38.457 38.487 0.046 0.000 0.983 264 N HN 0.323 nan 8.380 nan 0.000 0.429 265 L N -1.083 120.050 121.223 -0.150 0.000 2.558 265 L HA 0.227 4.573 4.340 0.011 0.000 0.225 265 L C 1.216 177.849 176.870 -0.395 0.000 1.128 265 L CA 0.150 54.806 54.840 -0.306 0.000 0.868 265 L CB 0.199 41.962 42.059 -0.495 0.000 1.006 265 L HN 0.243 nan 8.230 nan 0.000 0.454 266 G N -1.411 107.217 108.800 -0.287 0.000 2.144 266 G HA2 -0.253 3.713 3.960 0.011 0.000 0.218 266 G HA3 -0.253 3.713 3.960 0.011 0.000 0.218 266 G C -0.204 174.575 174.900 -0.202 0.000 0.988 266 G CA -0.558 44.398 45.100 -0.240 0.000 0.659 266 G HN 0.143 nan 8.290 nan 0.000 0.522 267 Y N 0.725 121.077 120.300 0.087 0.000 2.453 267 Y HA 0.638 5.194 4.550 0.010 0.000 0.326 267 Y C 0.927 176.897 175.900 0.116 0.000 1.186 267 Y CA -1.521 56.657 58.100 0.131 0.000 1.200 267 Y CB 0.693 39.245 38.460 0.154 0.000 1.247 267 Y HN 0.183 nan 8.280 nan 0.000 0.482 268 E N 3.651 124.051 120.200 0.333 0.000 2.383 268 E HA 0.143 4.499 4.350 0.011 0.000 0.264 268 E C -2.270 174.450 176.600 0.200 0.000 1.050 268 E CA -1.795 54.728 56.400 0.205 0.000 0.896 268 E CB 0.191 29.982 29.700 0.152 0.000 0.982 268 E HN 0.283 nan 8.360 nan 0.000 0.424 269 P HA -0.087 nan 4.420 nan 0.000 0.265 269 P C -0.119 177.238 177.300 0.095 0.000 1.193 269 P CA 0.223 63.384 63.100 0.100 0.000 0.765 269 P CB 0.819 32.562 31.700 0.072 0.000 0.823 270 L N 3.028 124.299 121.223 0.080 0.000 2.388 270 L HA 0.321 4.667 4.340 0.011 0.000 0.209 270 L C 0.630 177.380 176.870 -0.200 0.000 1.061 270 L CA 0.738 55.540 54.840 -0.063 0.000 0.834 270 L CB -0.337 41.654 42.059 -0.112 0.000 1.029 270 L HN 0.092 nan 8.230 nan 0.000 0.473 271 F N 2.934 122.828 119.950 -0.094 0.000 2.472 271 F HA 0.339 4.869 4.527 0.006 0.000 0.364 271 F C -1.597 174.179 175.800 -0.040 0.000 1.090 271 F CA -2.213 55.727 58.000 -0.100 0.000 1.188 271 F CB -0.319 38.589 39.000 -0.153 0.000 1.105 271 F HN 0.048 nan 8.300 nan 0.000 0.536 272 P HA 0.114 nan 4.420 nan 0.000 0.274 272 P C 0.280 177.640 177.300 0.100 0.000 1.246 272 P CA -0.182 62.962 63.100 0.074 0.000 0.795 272 P CB 0.890 32.611 31.700 0.035 0.000 1.006 273 A N 0.841 123.707 122.820 0.077 0.000 1.903 273 A HA -0.266 4.060 4.320 0.011 0.000 0.219 273 A C 2.219 179.849 177.584 0.076 0.000 1.191 273 A CA 1.987 54.070 52.037 0.077 0.000 0.638 273 A CB -1.401 17.633 19.000 0.058 0.000 0.823 273 A HN 0.683 nan 8.150 nan 0.000 0.451 274 E N -0.264 119.977 120.200 0.068 0.000 2.070 274 E HA -0.223 4.134 4.350 0.011 0.000 0.197 274 E C 2.068 178.716 176.600 0.081 0.000 1.004 274 E CA 1.925 58.363 56.400 0.064 0.000 0.805 274 E CB -0.277 29.456 29.700 0.055 0.000 0.744 274 E HN 0.734 nan 8.360 nan 0.000 0.451 275 M N -0.541 119.124 119.600 0.109 0.000 2.254 275 M HA -0.039 4.448 4.480 0.011 0.000 0.265 275 M C 1.899 178.265 176.300 0.110 0.000 1.066 275 M CA 1.282 56.662 55.300 0.134 0.000 1.123 275 M CB 0.103 32.838 32.600 0.224 0.000 1.388 275 M HN 0.036 nan 8.290 nan 0.000 0.425 276 A N 0.045 122.937 122.820 0.120 0.000 2.462 276 A HA 0.123 4.450 4.320 0.011 0.000 0.261 276 A C 0.260 177.918 177.584 0.123 0.000 1.323 276 A CA -0.223 51.893 52.037 0.131 0.000 0.913 276 A CB -0.499 18.598 19.000 0.161 0.000 1.028 276 A HN 0.382 nan 8.150 nan 0.000 0.511 277 E N 0.915 121.167 120.200 0.086 0.000 2.070 277 E HA 0.379 4.735 4.350 0.011 0.000 0.282 277 E C -0.942 175.682 176.600 0.041 0.000 1.104 277 E CA -0.199 56.233 56.400 0.053 0.000 0.876 277 E CB 0.590 30.317 29.700 0.045 0.000 1.055 277 E HN 0.199 nan 8.360 nan 0.000 0.401 278 V N 4.427 124.341 119.914 0.000 0.000 2.567 278 V HA 0.094 4.220 4.120 0.011 0.000 0.289 278 V C 0.455 176.536 176.094 -0.023 0.000 1.049 278 V CA -0.866 61.432 62.300 -0.002 0.000 0.969 278 V CB 1.395 33.166 31.823 -0.087 0.000 0.995 278 V HN 0.722 nan 8.190 nan 0.000 0.471 279 N N 4.636 123.338 118.700 0.002 0.000 2.365 279 N HA 0.024 4.770 4.740 0.011 0.000 0.265 279 N C -1.725 173.745 175.510 -0.067 0.000 1.288 279 N CA -0.786 52.255 53.050 -0.015 0.000 0.869 279 N CB 0.943 39.441 38.487 0.019 0.000 1.071 279 N HN 0.394 nan 8.380 nan 0.000 0.480 280 P HA -0.164 nan 4.420 nan 0.000 0.219 280 P C 0.522 177.763 177.300 -0.098 0.000 1.146 280 P CA 0.937 63.992 63.100 -0.074 0.000 0.808 280 P CB 0.148 31.818 31.700 -0.050 0.000 0.779 281 A N -0.491 122.265 122.820 -0.107 0.000 1.969 281 A HA -0.155 4.172 4.320 0.011 0.000 0.218 281 A C 2.041 179.504 177.584 -0.202 0.000 1.169 281 A CA 1.230 53.182 52.037 -0.142 0.000 0.635 281 A CB -1.278 17.635 19.000 -0.145 0.000 0.810 281 A HN 0.040 nan 8.150 nan 0.000 0.445 282 I N -0.000 120.423 120.570 -0.244 0.000 2.202 282 I HA -0.209 3.967 4.170 0.011 0.000 0.242 282 I C 2.432 178.389 176.117 -0.268 0.000 1.091 282 I CA 1.190 62.270 61.300 -0.367 0.000 1.368 282 I CB -1.507 36.191 38.000 -0.503 0.000 1.058 282 I HN 0.284 nan 8.210 nan 0.000 0.410 283 L N 0.752 121.859 121.223 -0.193 0.000 2.131 283 L HA -0.154 4.192 4.340 0.011 0.000 0.210 283 L C 2.784 179.607 176.870 -0.078 0.000 1.092 283 L CA 1.211 55.983 54.840 -0.114 0.000 0.759 283 L CB -0.686 41.301 42.059 -0.120 0.000 0.903 283 L HN 0.191 nan 8.230 nan 0.000 0.435 284 A N 0.014 122.775 122.820 -0.098 0.000 1.930 284 A HA -0.074 4.252 4.320 0.011 0.000 0.217 284 A C 2.511 180.041 177.584 -0.089 0.000 1.175 284 A CA 1.482 53.470 52.037 -0.082 0.000 0.627 284 A CB -0.529 18.419 19.000 -0.086 0.000 0.815 284 A HN 0.376 nan 8.150 nan 0.000 0.443 285 A N -0.833 121.912 122.820 -0.124 0.000 2.014 285 A HA 0.084 4.410 4.320 0.011 0.000 0.218 285 A C 2.046 179.577 177.584 -0.087 0.000 1.163 285 A CA 1.485 53.446 52.037 -0.126 0.000 0.652 285 A CB -0.433 18.456 19.000 -0.185 0.000 0.808 285 A HN 0.506 nan 8.150 nan 0.000 0.449 286 L N -0.721 120.466 121.223 -0.060 0.000 2.072 286 L HA 0.065 4.411 4.340 0.011 0.000 0.205 286 L C 1.222 178.092 176.870 0.000 0.000 1.079 286 L CA 1.487 56.331 54.840 0.007 0.000 0.752 286 L CB -0.275 41.839 42.059 0.091 0.000 0.906 286 L HN 0.246 nan 8.230 nan 0.000 0.436 287 S N 0.000 115.694 115.700 -0.010 0.000 2.498 287 S HA 0.000 4.476 4.470 0.011 0.000 0.327 287 S CA 0.000 58.193 58.200 -0.013 0.000 1.107 287 S CB 0.000 63.202 63.200 0.003 0.000 0.593 287 S HN 0.000 nan 8.310 nan 0.000 0.517