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 2gvn_1_G DATA FIRST_RESID 3 DATA SEQUENCE NLPNIVILAT GGTIAGSAAA NTQTTGYKAG ALGVETLIQA VPELKTLANI DATA SEQUENCE KGEQVASIGS ENMTSDVLLT LSKRVNELLA RSDVDGVVIT HGTDTLDESP DATA SEQUENCE YFLNLTVKSD KPVVFVAAMR PATAISADGP MNLYGAVKVA ADKNSRGRGV DATA SEQUENCE LVVLNDRIGS ARFISKTNAS TLDTFKAPEE GYLGVIIGDK IYYQTRLDKV DATA SEQUENCE HTTRSVFDVT NVDKLPAVDI IYGYQDDPEY MYDASIKHGV KGIVYAGMGA DATA SEQUENCE GSVSKRGDAG IRKAESKGIV VVRSSRTGSG IVPPDAGQPG LVADSLSPAK DATA SEQUENCE SRILLMLALT KTTNPAVIQD YFHAY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.506 175.510 -0.007 0.000 1.280 3 N CA 0.000 53.047 53.050 -0.005 0.000 0.885 3 N CB 0.000 38.484 38.487 -0.005 0.000 1.341 4 L N 1.346 122.565 121.223 -0.008 0.000 2.399 4 L HA 0.549 4.889 4.340 -0.000 0.000 0.266 4 L C -1.777 175.085 176.870 -0.014 0.000 1.114 4 L CA -1.478 53.355 54.840 -0.012 0.000 0.804 4 L CB 0.408 42.459 42.059 -0.012 0.000 1.146 4 L HN 0.348 nan 8.230 nan 0.000 0.451 5 P HA 0.038 nan 4.420 nan 0.000 0.271 5 P C -1.236 176.052 177.300 -0.019 0.000 1.233 5 P CA -0.228 62.861 63.100 -0.018 0.000 0.789 5 P CB 0.373 32.059 31.700 -0.022 0.000 0.951 6 N N 1.841 120.530 118.700 -0.018 0.000 2.501 6 N HA 0.288 5.028 4.740 -0.000 0.000 0.245 6 N C -0.750 174.747 175.510 -0.022 0.000 0.974 6 N CA -0.165 52.874 53.050 -0.018 0.000 0.941 6 N CB 0.430 38.909 38.487 -0.014 0.000 1.122 6 N HN 0.210 nan 8.380 nan 0.000 0.507 7 I N 2.146 122.700 120.570 -0.026 0.000 2.404 7 I HA 0.365 4.535 4.170 -0.000 0.000 0.293 7 I C 0.070 176.168 176.117 -0.032 0.000 0.992 7 I CA -0.908 60.373 61.300 -0.032 0.000 1.149 7 I CB 1.655 39.630 38.000 -0.041 0.000 1.315 7 I HN 0.003 nan 8.210 nan 0.000 0.446 8 V N 7.009 126.902 119.914 -0.035 0.000 2.370 8 V HA 0.429 4.549 4.120 -0.000 0.000 0.283 8 V C 0.305 176.370 176.094 -0.048 0.000 1.023 8 V CA -0.558 61.721 62.300 -0.035 0.000 0.857 8 V CB 1.893 33.698 31.823 -0.031 0.000 0.985 8 V HN 0.424 nan 8.190 nan 0.000 0.443 9 I N 6.209 126.752 120.570 -0.044 0.000 2.297 9 I HA 0.332 4.502 4.170 -0.000 0.000 0.291 9 I C -0.393 175.692 176.117 -0.054 0.000 1.033 9 I CA -0.202 61.065 61.300 -0.054 0.000 1.253 9 I CB 0.918 38.893 38.000 -0.041 0.000 1.396 9 I HN 0.367 nan 8.210 nan 0.000 0.476 10 L N 6.739 127.916 121.223 -0.076 0.000 2.257 10 L HA 0.555 4.895 4.340 -0.000 0.000 0.290 10 L C 0.440 177.274 176.870 -0.061 0.000 1.044 10 L CA -0.439 54.361 54.840 -0.067 0.000 0.810 10 L CB 1.223 43.233 42.059 -0.082 0.000 1.193 10 L HN 0.620 nan 8.230 nan 0.000 0.425 11 A N 1.766 124.567 122.820 -0.033 0.000 2.301 11 A HA 0.545 4.865 4.320 -0.000 0.000 0.298 11 A C 0.806 178.386 177.584 -0.006 0.000 1.185 11 A CA -0.191 51.835 52.037 -0.018 0.000 0.830 11 A CB 0.650 19.643 19.000 -0.012 0.000 1.112 11 A HN 0.828 nan 8.150 nan 0.000 0.508 12 T N -0.699 113.859 114.554 0.006 0.000 2.975 12 T HA 0.537 4.887 4.350 -0.000 0.000 0.257 12 T C 0.991 175.670 174.700 -0.035 0.000 1.003 12 T CA 1.022 63.126 62.100 0.006 0.000 0.932 12 T CB -0.066 68.846 68.868 0.074 0.000 1.087 12 T HN 2.427 nan 8.240 nan 0.000 0.512 13 G N 0.137 108.918 108.800 -0.032 0.000 2.295 13 G HA2 0.440 4.400 3.960 -0.000 0.000 0.195 13 G HA3 0.440 4.400 3.960 -0.000 0.000 0.195 13 G C 0.137 175.012 174.900 -0.041 0.000 1.269 13 G CA -0.085 44.993 45.100 -0.037 0.000 1.170 13 G HN 1.884 nan 8.290 nan 0.000 0.511 14 G N -3.085 105.689 108.800 -0.043 0.000 2.592 14 G HA2 0.313 4.273 3.960 -0.000 0.000 0.684 14 G HA3 0.313 4.273 3.960 -0.000 0.000 0.684 14 G C 0.730 175.654 174.900 0.038 0.000 1.291 14 G CA 0.688 45.777 45.100 -0.018 0.000 0.891 14 G HN 1.836 nan 8.290 nan 0.000 0.544 15 T N 0.252 114.850 114.554 0.073 0.000 2.962 15 T HA -0.009 4.341 4.350 -0.000 0.000 0.270 15 T C 2.406 177.161 174.700 0.092 0.000 1.088 15 T CA 1.428 63.602 62.100 0.123 0.000 1.127 15 T CB -0.171 68.792 68.868 0.159 0.000 0.883 15 T HN 0.563 nan 8.240 nan 0.000 0.493 16 I N 0.811 121.424 120.570 0.071 0.000 2.361 16 I HA -0.117 4.053 4.170 -0.000 0.000 0.251 16 I C 1.900 178.041 176.117 0.040 0.000 1.133 16 I CA 0.989 62.321 61.300 0.054 0.000 1.413 16 I CB -0.096 37.937 38.000 0.054 0.000 1.073 16 I HN 0.179 nan 8.210 nan 0.000 0.424 17 A N 0.201 123.045 122.820 0.040 0.000 2.500 17 A HA 0.474 4.794 4.320 -0.000 0.000 0.267 17 A C 0.851 178.463 177.584 0.046 0.000 1.290 17 A CA 0.129 52.185 52.037 0.032 0.000 0.928 17 A CB -0.576 18.437 19.000 0.021 0.000 1.066 17 A HN 0.400 nan 8.150 nan 0.000 0.516 18 G N 0.130 108.972 108.800 0.070 0.000 2.425 18 G HA2 0.488 4.448 3.960 -0.000 0.000 0.302 18 G HA3 0.488 4.448 3.960 -0.000 0.000 0.302 18 G C -0.171 174.769 174.900 0.067 0.000 1.159 18 G CA 0.299 45.471 45.100 0.120 0.000 0.865 18 G HN 0.810 nan 8.290 nan 0.000 0.515 19 S N -0.522 115.229 115.700 0.084 0.000 2.619 19 S HA 0.772 5.242 4.470 -0.000 0.000 0.280 19 S C -0.256 174.337 174.600 -0.012 0.000 1.150 19 S CA -0.349 57.846 58.200 -0.008 0.000 0.978 19 S CB 1.654 64.858 63.200 0.007 0.000 1.041 19 S HN 1.381 nan 8.310 nan 0.000 0.485 20 A N 2.256 124.972 122.820 -0.173 0.000 2.261 20 A HA 0.951 5.271 4.320 -0.000 0.000 0.323 20 A C 1.261 178.812 177.584 -0.054 0.000 1.107 20 A CA -0.474 51.476 52.037 -0.144 0.000 0.883 20 A CB 0.296 19.034 19.000 -0.437 0.000 1.251 20 A HN 1.658 nan 8.150 nan 0.000 0.502 21 A N -0.458 122.358 122.820 -0.008 0.000 1.929 21 A HA 0.463 4.783 4.320 -0.000 0.000 0.216 21 A C 1.222 178.793 177.584 -0.022 0.000 1.176 21 A CA 1.764 53.800 52.037 -0.002 0.000 0.628 21 A CB -0.522 18.489 19.000 0.018 0.000 0.816 21 A HN 1.934 nan 8.150 nan 0.000 0.444 22 A N -0.523 122.275 122.820 -0.036 0.000 2.380 22 A HA 0.520 4.840 4.320 -0.000 0.000 0.315 22 A C 0.442 177.986 177.584 -0.068 0.000 1.101 22 A CA -0.169 51.844 52.037 -0.039 0.000 0.771 22 A CB 0.657 19.643 19.000 -0.023 0.000 1.287 22 A HN 0.331 nan 8.150 nan 0.000 0.436 23 N N 0.153 118.819 118.700 -0.056 0.000 2.515 23 N HA -0.111 4.629 4.740 -0.000 0.000 0.185 23 N C 0.936 176.409 175.510 -0.061 0.000 1.109 23 N CA 1.629 54.640 53.050 -0.065 0.000 0.903 23 N CB -0.620 37.838 38.487 -0.047 0.000 0.969 23 N HN 0.598 nan 8.380 nan 0.000 0.450 24 T N -3.885 110.641 114.554 -0.047 0.000 3.081 24 T HA 0.086 4.436 4.350 -0.000 0.000 0.250 24 T C 0.478 175.156 174.700 -0.036 0.000 1.100 24 T CA -0.109 61.970 62.100 -0.034 0.000 1.038 24 T CB -0.205 68.652 68.868 -0.019 0.000 0.962 24 T HN 0.149 nan 8.240 nan 0.000 0.516 25 Q N 2.286 122.049 119.800 -0.062 0.000 2.406 25 Q HA 0.300 4.640 4.340 -0.000 0.000 0.242 25 Q C 0.864 176.777 176.000 -0.145 0.000 1.036 25 Q CA -0.226 55.542 55.803 -0.059 0.000 0.904 25 Q CB 1.073 29.786 28.738 -0.042 0.000 1.244 25 Q HN 0.571 nan 8.270 nan 0.000 0.478 26 T N -2.507 112.024 114.554 -0.039 0.000 3.015 26 T HA 0.038 4.388 4.350 -0.000 0.000 0.250 26 T C 0.945 175.757 174.700 0.186 0.000 1.057 26 T CA 0.453 62.540 62.100 -0.020 0.000 1.066 26 T CB 0.355 69.229 68.868 0.009 0.000 0.959 26 T HN 0.547 nan 8.240 nan 0.000 0.488 27 T N -2.226 112.472 114.554 0.241 0.000 2.883 27 T HA 0.588 4.938 4.350 -0.000 0.000 0.296 27 T C 0.684 175.536 174.700 0.253 0.000 1.117 27 T CA -0.162 62.099 62.100 0.269 0.000 1.006 27 T CB 1.246 70.183 68.868 0.114 0.000 1.191 27 T HN 0.943 nan 8.240 nan 0.000 0.508 28 G N 1.678 110.530 108.800 0.086 0.000 2.371 28 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.299 28 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.299 28 G C -0.335 174.611 174.900 0.075 0.000 1.014 28 G CA 0.846 45.955 45.100 0.015 0.000 1.097 28 G HN 1.476 nan 8.290 nan 0.000 0.512 29 Y N -2.682 117.616 120.300 -0.003 0.000 2.693 29 Y HA 0.860 5.410 4.550 -0.000 0.000 0.331 29 Y C 0.195 176.093 175.900 -0.003 0.000 1.092 29 Y CA -2.326 55.772 58.100 -0.003 0.000 1.131 29 Y CB 0.914 39.374 38.460 -0.001 0.000 1.318 29 Y HN 0.072 nan 8.280 nan 0.000 0.510 30 K N 1.656 122.174 120.400 0.196 0.000 2.338 30 K HA 0.526 4.846 4.320 -0.000 0.000 0.290 30 K C -0.512 176.181 176.600 0.154 0.000 1.069 30 K CA -0.003 56.340 56.287 0.094 0.000 0.941 30 K CB 0.088 32.645 32.500 0.095 0.000 1.023 30 K HN 0.837 nan 8.250 nan 0.000 0.477 31 A N 4.596 127.395 122.820 -0.034 0.000 2.639 31 A HA 0.322 4.642 4.320 -0.000 0.000 0.295 31 A C 0.678 178.308 177.584 0.076 0.000 1.443 31 A CA 0.194 52.233 52.037 0.003 0.000 1.117 31 A CB -0.817 18.118 19.000 -0.108 0.000 1.098 31 A HN 0.814 nan 8.150 nan 0.000 0.552 32 G N 0.878 109.764 108.800 0.144 0.000 2.572 32 G HA2 0.569 4.529 3.960 -0.000 0.000 0.261 32 G HA3 0.569 4.529 3.960 -0.000 0.000 0.261 32 G C -0.014 174.925 174.900 0.064 0.000 1.197 32 G CA 0.163 45.314 45.100 0.085 0.000 0.870 32 G HN 1.484 nan 8.290 nan 0.000 0.548 33 A N 0.621 123.463 122.820 0.038 0.000 2.332 33 A HA 0.677 4.997 4.320 -0.000 0.000 0.300 33 A C -0.455 177.141 177.584 0.020 0.000 1.153 33 A CA -0.513 51.539 52.037 0.026 0.000 0.764 33 A CB 0.835 19.844 19.000 0.014 0.000 1.174 33 A HN 0.575 nan 8.150 nan 0.000 0.467 34 L N 2.707 123.942 121.223 0.019 0.000 2.317 34 L HA 0.607 4.947 4.340 -0.000 0.000 0.281 34 L C 1.131 178.006 176.870 0.009 0.000 1.024 34 L CA -0.744 54.103 54.840 0.013 0.000 0.810 34 L CB 1.885 43.953 42.059 0.014 0.000 1.240 34 L HN 0.838 nan 8.230 nan 0.000 0.427 35 G N 0.746 109.550 108.800 0.006 0.000 2.634 35 G HA2 0.236 4.196 3.960 -0.000 0.000 0.255 35 G HA3 0.236 4.196 3.960 -0.000 0.000 0.255 35 G C 0.920 175.821 174.900 0.002 0.000 1.205 35 G CA -0.366 44.736 45.100 0.003 0.000 0.884 35 G HN 0.481 nan 8.290 nan 0.000 0.549 36 V N -0.150 119.763 119.914 -0.001 0.000 2.407 36 V HA -0.102 4.018 4.120 -0.000 0.000 0.248 36 V C 2.464 178.557 176.094 -0.002 0.000 1.055 36 V CA 2.489 64.787 62.300 -0.003 0.000 1.049 36 V CB -0.371 31.447 31.823 -0.009 0.000 0.662 36 V HN 0.704 nan 8.190 nan 0.000 0.455 37 E N -0.098 120.102 120.200 -0.001 0.000 2.150 37 E HA -0.137 4.213 4.350 -0.000 0.000 0.193 37 E C 2.225 178.826 176.600 0.002 0.000 0.985 37 E CA 1.720 58.120 56.400 0.000 0.000 0.814 37 E CB -0.618 29.081 29.700 -0.000 0.000 0.752 37 E HN 0.672 nan 8.360 nan 0.000 0.466 38 T N 1.793 116.349 114.554 0.003 0.000 2.867 38 T HA -0.036 4.314 4.350 -0.000 0.000 0.268 38 T C 2.111 176.815 174.700 0.006 0.000 1.057 38 T CA 0.636 62.739 62.100 0.004 0.000 1.136 38 T CB -0.090 68.780 68.868 0.004 0.000 0.874 38 T HN 0.097 nan 8.240 nan 0.000 0.466 39 L N 0.095 121.322 121.223 0.007 0.000 2.109 39 L HA 0.077 4.417 4.340 -0.000 0.000 0.207 39 L C 2.362 179.240 176.870 0.013 0.000 1.086 39 L CA 0.983 55.829 54.840 0.011 0.000 0.760 39 L CB -0.553 41.513 42.059 0.010 0.000 0.910 39 L HN 0.252 nan 8.230 nan 0.000 0.437 40 I N -0.627 119.949 120.570 0.010 0.000 2.286 40 I HA -0.216 3.954 4.170 -0.000 0.000 0.245 40 I C 2.466 178.592 176.117 0.015 0.000 1.104 40 I CA 0.903 62.210 61.300 0.012 0.000 1.397 40 I CB -0.256 37.747 38.000 0.005 0.000 1.072 40 I HN 0.299 nan 8.210 nan 0.000 0.417 41 Q N 0.624 120.430 119.800 0.011 0.000 2.369 41 Q HA 0.017 4.357 4.340 -0.000 0.000 0.206 41 Q C 2.285 178.291 176.000 0.010 0.000 0.963 41 Q CA 1.172 56.981 55.803 0.010 0.000 0.894 41 Q CB -0.210 28.532 28.738 0.006 0.000 0.965 41 Q HN 0.538 nan 8.270 nan 0.000 0.475 42 A N 0.333 123.160 122.820 0.011 0.000 2.014 42 A HA 0.026 4.346 4.320 -0.000 0.000 0.218 42 A C 1.076 178.668 177.584 0.013 0.000 1.163 42 A CA 0.553 52.595 52.037 0.009 0.000 0.652 42 A CB 0.403 19.408 19.000 0.008 0.000 0.808 42 A HN 0.115 nan 8.150 nan 0.000 0.449 43 V N 1.464 121.394 119.914 0.026 0.000 2.266 43 V HA 0.217 4.337 4.120 -0.000 0.000 0.271 43 V C -1.935 174.189 176.094 0.049 0.000 1.032 43 V CA -0.944 61.381 62.300 0.041 0.000 0.806 43 V CB 1.251 33.120 31.823 0.078 0.000 1.052 43 V HN 0.293 nan 8.190 nan 0.000 0.449 44 P HA 0.005 nan 4.420 nan 0.000 0.237 44 P C 0.724 178.055 177.300 0.053 0.000 1.178 44 P CA 0.573 63.692 63.100 0.033 0.000 0.766 44 P CB 0.605 32.315 31.700 0.016 0.000 0.876 45 E N -0.392 119.856 120.200 0.080 0.000 2.502 45 E HA 0.062 4.412 4.350 -0.000 0.000 0.194 45 E C 1.780 178.518 176.600 0.230 0.000 1.062 45 E CA 0.244 56.727 56.400 0.139 0.000 0.867 45 E CB -0.759 28.993 29.700 0.087 0.000 0.888 45 E HN 0.282 nan 8.360 nan 0.000 0.510 46 L N 0.333 121.651 121.223 0.158 0.000 2.291 46 L HA -0.071 4.269 4.340 -0.000 0.000 0.214 46 L C 1.772 178.662 176.870 0.034 0.000 1.120 46 L CA 0.868 55.757 54.840 0.080 0.000 0.799 46 L CB -0.180 41.908 42.059 0.048 0.000 0.925 46 L HN 0.073 nan 8.230 nan 0.000 0.446 47 K N -0.194 120.232 120.400 0.044 0.000 2.283 47 K HA -0.107 4.213 4.320 -0.000 0.000 0.202 47 K C 2.050 178.664 176.600 0.023 0.000 1.048 47 K CA 1.716 58.018 56.287 0.025 0.000 0.948 47 K CB -0.181 32.334 32.500 0.024 0.000 0.742 47 K HN 0.432 nan 8.250 nan 0.000 0.458 48 T N -1.184 113.395 114.554 0.042 0.000 3.067 48 T HA 0.070 4.420 4.350 -0.000 0.000 0.261 48 T C 1.826 176.533 174.700 0.012 0.000 1.110 48 T CA 0.355 62.478 62.100 0.038 0.000 1.113 48 T CB -0.067 68.843 68.868 0.070 0.000 0.917 48 T HN 0.027 nan 8.240 nan 0.000 0.499 49 L N 0.565 121.780 121.223 -0.015 0.000 2.130 49 L HA 0.549 4.889 4.340 -0.000 0.000 0.200 49 L C 1.382 178.221 176.870 -0.052 0.000 1.075 49 L CA 0.650 55.449 54.840 -0.069 0.000 0.768 49 L CB -0.318 41.640 42.059 -0.169 0.000 0.933 49 L HN 0.475 nan 8.230 nan 0.000 0.451 50 A N -1.311 121.483 122.820 -0.042 0.000 2.586 50 A HA 0.478 4.798 4.320 -0.000 0.000 0.290 50 A C -1.424 176.147 177.584 -0.022 0.000 1.086 50 A CA -0.753 51.264 52.037 -0.033 0.000 0.665 50 A CB 0.736 19.710 19.000 -0.042 0.000 1.279 50 A HN 0.057 nan 8.150 nan 0.000 0.423 51 N N 1.261 119.950 118.700 -0.018 0.000 2.442 51 N HA 0.383 5.123 4.740 -0.000 0.000 0.265 51 N C -0.748 174.753 175.510 -0.016 0.000 1.138 51 N CA 0.089 53.131 53.050 -0.013 0.000 0.956 51 N CB 0.563 39.043 38.487 -0.011 0.000 1.067 51 N HN 0.460 nan 8.380 nan 0.000 0.474 52 I N 1.887 122.449 120.570 -0.014 0.000 2.354 52 I HA 0.295 4.465 4.170 -0.000 0.000 0.292 52 I C 0.455 176.564 176.117 -0.013 0.000 0.989 52 I CA -0.470 60.821 61.300 -0.016 0.000 1.188 52 I CB 0.963 38.955 38.000 -0.014 0.000 1.342 52 I HN 0.155 nan 8.210 nan 0.000 0.457 53 K N 4.103 124.493 120.400 -0.016 0.000 2.376 53 K HA 0.611 4.931 4.320 -0.000 0.000 0.257 53 K C 0.064 176.654 176.600 -0.017 0.000 0.939 53 K CA -0.518 55.761 56.287 -0.014 0.000 0.809 53 K CB 2.600 35.092 32.500 -0.014 0.000 1.121 53 K HN 0.831 nan 8.250 nan 0.000 0.425 54 G N 1.694 110.486 108.800 -0.014 0.000 2.389 54 G HA2 0.373 4.333 3.960 -0.000 0.000 0.317 54 G HA3 0.373 4.333 3.960 -0.000 0.000 0.317 54 G C -1.096 173.796 174.900 -0.014 0.000 1.137 54 G CA -0.157 44.934 45.100 -0.015 0.000 0.870 54 G HN 0.616 nan 8.290 nan 0.000 0.496 55 E N 0.369 120.559 120.200 -0.017 0.000 2.321 55 E HA 0.265 4.615 4.350 -0.000 0.000 0.281 55 E C -1.346 175.246 176.600 -0.015 0.000 0.910 55 E CA -0.689 55.702 56.400 -0.015 0.000 0.770 55 E CB 1.942 31.633 29.700 -0.016 0.000 1.225 55 E HN 0.308 nan 8.360 nan 0.000 0.417 56 Q N 3.636 123.430 119.800 -0.010 0.000 2.421 56 Q HA 0.249 4.589 4.340 -0.000 0.000 0.242 56 Q C -0.246 175.750 176.000 -0.007 0.000 1.024 56 Q CA -0.046 55.751 55.803 -0.009 0.000 0.891 56 Q CB 1.371 30.105 28.738 -0.006 0.000 1.222 56 Q HN 0.533 nan 8.270 nan 0.000 0.483 57 V N 2.061 121.971 119.914 -0.007 0.000 2.379 57 V HA 0.286 4.406 4.120 -0.000 0.000 0.243 57 V C 0.588 176.681 176.094 -0.001 0.000 1.035 57 V CA 1.386 63.685 62.300 -0.002 0.000 1.035 57 V CB -0.264 31.560 31.823 0.001 0.000 0.673 57 V HN 0.760 nan 8.190 nan 0.000 0.457 58 A N -1.330 121.489 122.820 -0.002 0.000 2.593 58 A HA 0.737 5.057 4.320 -0.000 0.000 0.290 58 A C -0.281 177.297 177.584 -0.011 0.000 1.126 58 A CA 0.222 52.256 52.037 -0.006 0.000 0.695 58 A CB 1.724 20.721 19.000 -0.005 0.000 1.290 58 A HN -0.011 nan 8.150 nan 0.000 0.414 59 S N 0.405 116.096 115.700 -0.015 0.000 2.526 59 S HA 0.498 4.968 4.470 -0.000 0.000 0.220 59 S C -0.477 174.110 174.600 -0.022 0.000 1.159 59 S CA -0.196 57.995 58.200 -0.015 0.000 1.196 59 S CB -1.149 62.045 63.200 -0.009 0.000 1.225 59 S HN 1.025 nan 8.310 nan 0.000 0.432 60 I N -1.328 119.220 120.570 -0.036 0.000 3.002 60 I HA 0.929 5.099 4.170 -0.000 0.000 0.310 60 I C 0.452 176.528 176.117 -0.067 0.000 1.087 60 I CA -1.455 59.819 61.300 -0.044 0.000 1.017 60 I CB 1.342 39.316 38.000 -0.042 0.000 1.226 60 I HN 0.204 nan 8.210 nan 0.000 0.443 61 G N 1.119 109.881 108.800 -0.063 0.000 2.467 61 G HA2 0.286 4.246 3.960 -0.000 0.000 0.257 61 G HA3 0.286 4.246 3.960 -0.000 0.000 0.257 61 G C 0.889 175.729 174.900 -0.099 0.000 1.227 61 G CA 0.038 45.094 45.100 -0.074 0.000 0.835 61 G HN 0.939 nan 8.290 nan 0.000 0.556 62 S N 0.511 116.128 115.700 -0.138 0.000 2.469 62 S HA -0.150 4.320 4.470 -0.000 0.000 0.238 62 S C 1.814 176.396 174.600 -0.030 0.000 0.998 62 S CA 1.449 59.557 58.200 -0.154 0.000 0.957 62 S CB -0.119 62.971 63.200 -0.183 0.000 0.764 62 S HN 0.771 nan 8.310 nan 0.000 0.514 63 E N 2.006 122.191 120.200 -0.026 0.000 2.265 63 E HA -0.125 4.225 4.350 -0.000 0.000 0.196 63 E C 0.648 177.236 176.600 -0.019 0.000 0.996 63 E CA 0.859 57.251 56.400 -0.014 0.000 0.832 63 E CB -0.581 29.105 29.700 -0.024 0.000 0.756 63 E HN 0.558 nan 8.360 nan 0.000 0.491 64 N N 0.402 119.084 118.700 -0.029 0.000 2.214 64 N HA 0.086 4.826 4.740 -0.000 0.000 0.214 64 N C -0.069 175.426 175.510 -0.024 0.000 1.132 64 N CA -0.215 52.819 53.050 -0.027 0.000 0.856 64 N CB 0.188 38.656 38.487 -0.032 0.000 1.020 64 N HN 0.171 nan 8.380 nan 0.000 0.509 65 M N 1.975 121.565 119.600 -0.015 0.000 2.246 65 M HA 0.050 4.530 4.480 -0.000 0.000 0.350 65 M C 0.329 176.622 176.300 -0.012 0.000 1.406 65 M CA -0.024 55.277 55.300 0.002 0.000 1.089 65 M CB 0.208 32.851 32.600 0.071 0.000 1.782 65 M HN 0.123 nan 8.290 nan 0.000 0.457 66 T N 1.026 115.561 114.554 -0.032 0.000 2.949 66 T HA 0.542 4.892 4.350 -0.000 0.000 0.287 66 T C 0.977 175.615 174.700 -0.102 0.000 1.034 66 T CA -0.305 61.765 62.100 -0.050 0.000 1.018 66 T CB 1.067 69.914 68.868 -0.036 0.000 1.135 66 T HN 0.723 nan 8.240 nan 0.000 0.532 67 S N 0.098 115.734 115.700 -0.106 0.000 2.423 67 S HA -0.126 4.344 4.470 -0.000 0.000 0.231 67 S C 1.165 175.683 174.600 -0.137 0.000 1.014 67 S CA 1.010 59.110 58.200 -0.167 0.000 0.965 67 S CB -0.712 62.441 63.200 -0.078 0.000 0.785 67 S HN 0.722 nan 8.310 nan 0.000 0.495 68 D N 1.805 122.163 120.400 -0.070 0.000 2.117 68 D HA -0.027 4.613 4.640 -0.000 0.000 0.197 68 D C 2.082 178.354 176.300 -0.047 0.000 0.987 68 D CA 1.048 55.025 54.000 -0.039 0.000 0.829 68 D CB -0.530 40.258 40.800 -0.020 0.000 0.961 68 D HN 0.378 nan 8.370 nan 0.000 0.460 69 V N 0.922 120.800 119.914 -0.059 0.000 2.548 69 V HA -0.133 3.987 4.120 -0.000 0.000 0.249 69 V C 2.560 178.611 176.094 -0.072 0.000 1.055 69 V CA 0.810 63.084 62.300 -0.044 0.000 1.065 69 V CB -0.373 31.435 31.823 -0.026 0.000 0.681 69 V HN 0.188 nan 8.190 nan 0.000 0.462 70 L N -0.732 120.379 121.223 -0.186 0.000 2.083 70 L HA -0.156 4.184 4.340 -0.000 0.000 0.209 70 L C 2.385 179.135 176.870 -0.199 0.000 1.083 70 L CA 1.387 56.009 54.840 -0.364 0.000 0.752 70 L CB -0.432 41.047 42.059 -0.967 0.000 0.899 70 L HN 0.313 nan 8.230 nan 0.000 0.433 71 L N -0.880 120.288 121.223 -0.092 0.000 2.056 71 L HA -0.192 4.148 4.340 -0.000 0.000 0.207 71 L C 2.615 179.529 176.870 0.073 0.000 1.078 71 L CA 1.526 56.417 54.840 0.086 0.000 0.749 71 L CB -0.763 41.339 42.059 0.071 0.000 0.901 71 L HN 0.252 nan 8.230 nan 0.000 0.433 72 T N 0.122 114.693 114.554 0.028 0.000 2.746 72 T HA -0.199 4.151 4.350 -0.000 0.000 0.267 72 T C 1.800 176.523 174.700 0.039 0.000 1.039 72 T CA 1.305 63.422 62.100 0.029 0.000 1.142 72 T CB -0.264 68.611 68.868 0.012 0.000 0.866 72 T HN 0.108 nan 8.240 nan 0.000 0.444 73 L N 1.105 122.353 121.223 0.041 0.000 2.017 73 L HA 0.008 4.348 4.340 -0.000 0.000 0.208 73 L C 2.647 179.571 176.870 0.090 0.000 1.073 73 L CA 1.847 56.721 54.840 0.057 0.000 0.745 73 L CB -1.013 41.088 42.059 0.071 0.000 0.894 73 L HN 0.196 nan 8.230 nan 0.000 0.432 74 S N -0.923 114.868 115.700 0.152 0.000 2.368 74 S HA -0.220 4.250 4.470 -0.000 0.000 0.225 74 S C 2.066 176.728 174.600 0.103 0.000 1.030 74 S CA 1.558 59.866 58.200 0.180 0.000 0.999 74 S CB -0.217 63.173 63.200 0.316 0.000 0.844 74 S HN 0.524 nan 8.310 nan 0.000 0.459 75 K N 0.187 120.640 120.400 0.088 0.000 2.097 75 K HA -0.037 4.283 4.320 -0.000 0.000 0.205 75 K C 2.429 179.051 176.600 0.037 0.000 1.050 75 K CA 1.216 57.536 56.287 0.054 0.000 0.938 75 K CB -0.152 32.376 32.500 0.048 0.000 0.718 75 K HN 0.124 nan 8.250 nan 0.000 0.442 76 R N 1.086 121.607 120.500 0.035 0.000 2.090 76 R HA -0.044 4.296 4.340 -0.000 0.000 0.228 76 R C 1.861 178.170 176.300 0.014 0.000 1.110 76 R CA 1.089 57.201 56.100 0.019 0.000 0.973 76 R CB -0.579 29.729 30.300 0.013 0.000 0.869 76 R HN -0.050 nan 8.270 nan 0.000 0.440 77 V N 1.514 121.441 119.914 0.022 0.000 2.343 77 V HA -0.233 3.887 4.120 -0.000 0.000 0.247 77 V C 1.782 177.885 176.094 0.016 0.000 1.051 77 V CA 2.068 64.377 62.300 0.015 0.000 1.036 77 V CB -0.605 31.235 31.823 0.029 0.000 0.654 77 V HN 0.381 nan 8.190 nan 0.000 0.451 78 N N -0.128 118.586 118.700 0.024 0.000 2.244 78 N HA -0.178 4.562 4.740 -0.000 0.000 0.183 78 N C 1.910 177.426 175.510 0.010 0.000 1.016 78 N CA 1.409 54.469 53.050 0.017 0.000 0.866 78 N CB -0.167 38.331 38.487 0.019 0.000 0.980 78 N HN 0.651 nan 8.380 nan 0.000 0.430 79 E N 0.628 120.834 120.200 0.011 0.000 2.072 79 E HA -0.047 4.303 4.350 -0.000 0.000 0.191 79 E C 1.960 178.561 176.600 0.002 0.000 0.985 79 E CA 0.476 56.880 56.400 0.006 0.000 0.801 79 E CB 0.086 29.791 29.700 0.007 0.000 0.750 79 E HN 0.250 nan 8.360 nan 0.000 0.452 80 L N 0.487 121.710 121.223 0.001 0.000 2.072 80 L HA -0.132 4.208 4.340 -0.000 0.000 0.205 80 L C 2.427 179.295 176.870 -0.004 0.000 1.079 80 L CA 0.695 55.533 54.840 -0.004 0.000 0.752 80 L CB -0.202 41.852 42.059 -0.009 0.000 0.906 80 L HN 0.229 nan 8.230 nan 0.000 0.436 81 L N -0.536 120.686 121.223 -0.002 0.000 2.376 81 L HA -0.091 4.249 4.340 -0.000 0.000 0.219 81 L C 2.647 179.517 176.870 -0.001 0.000 1.133 81 L CA 0.587 55.426 54.840 -0.001 0.000 0.816 81 L CB -0.613 41.448 42.059 0.003 0.000 0.933 81 L HN 0.222 nan 8.230 nan 0.000 0.449 82 A N 0.004 122.824 122.820 -0.001 0.000 2.067 82 A HA -0.031 4.289 4.320 -0.000 0.000 0.217 82 A C 1.284 178.867 177.584 -0.003 0.000 1.156 82 A CA 0.295 52.331 52.037 -0.001 0.000 0.683 82 A CB -0.183 18.817 19.000 -0.001 0.000 0.808 82 A HN 0.273 nan 8.150 nan 0.000 0.455 83 R N 0.373 120.871 120.500 -0.003 0.000 2.594 83 R HA 0.220 4.560 4.340 -0.000 0.000 0.272 83 R C 1.332 177.629 176.300 -0.005 0.000 1.074 83 R CA 0.452 56.550 56.100 -0.004 0.000 1.105 83 R CB 0.527 30.824 30.300 -0.004 0.000 1.008 83 R HN 0.461 nan 8.270 nan 0.000 0.472 84 S N -0.030 115.667 115.700 -0.005 0.000 2.496 84 S HA -0.094 4.376 4.470 -0.000 0.000 0.224 84 S C 0.883 175.480 174.600 -0.006 0.000 0.996 84 S CA 0.649 58.846 58.200 -0.005 0.000 0.927 84 S CB 0.031 63.228 63.200 -0.005 0.000 0.774 84 S HN 0.758 nan 8.310 nan 0.000 0.524 85 D N 1.163 121.560 120.400 -0.006 0.000 2.358 85 D HA 0.159 4.799 4.640 -0.000 0.000 0.224 85 D C -0.165 176.130 176.300 -0.009 0.000 1.123 85 D CA -0.262 53.733 54.000 -0.007 0.000 0.833 85 D CB 0.056 40.852 40.800 -0.007 0.000 0.946 85 D HN 0.285 nan 8.370 nan 0.000 0.505 86 V N 1.116 121.024 119.914 -0.009 0.000 2.525 86 V HA 0.165 4.285 4.120 -0.000 0.000 0.299 86 V C 0.006 176.094 176.094 -0.011 0.000 1.034 86 V CA -0.671 61.622 62.300 -0.012 0.000 0.863 86 V CB 2.132 33.948 31.823 -0.012 0.000 0.999 86 V HN -0.095 nan 8.190 nan 0.000 0.423 87 D N 3.097 123.489 120.400 -0.013 0.000 2.338 87 D HA 0.281 4.921 4.640 -0.000 0.000 0.208 87 D C 0.811 177.104 176.300 -0.012 0.000 0.997 87 D CA 1.095 55.088 54.000 -0.012 0.000 0.880 87 D CB 1.550 42.343 40.800 -0.013 0.000 0.980 87 D HN 0.719 nan 8.370 nan 0.000 0.509 88 G N -0.386 108.404 108.800 -0.017 0.000 2.601 88 G HA2 0.470 4.430 3.960 -0.000 0.000 0.291 88 G HA3 0.470 4.430 3.960 -0.000 0.000 0.291 88 G C -1.802 173.080 174.900 -0.031 0.000 1.456 88 G CA -0.416 44.673 45.100 -0.020 0.000 0.804 88 G HN -0.078 nan 8.290 nan 0.000 0.499 89 V N 0.232 120.123 119.914 -0.039 0.000 2.588 89 V HA 0.607 4.727 4.120 -0.000 0.000 0.304 89 V C -0.378 175.660 176.094 -0.094 0.000 1.042 89 V CA -0.708 61.554 62.300 -0.063 0.000 0.877 89 V CB 1.768 33.551 31.823 -0.066 0.000 0.996 89 V HN 0.650 nan 8.190 nan 0.000 0.425 90 V N 6.278 126.128 119.914 -0.106 0.000 2.398 90 V HA 0.522 4.642 4.120 -0.000 0.000 0.286 90 V C -0.242 175.736 176.094 -0.194 0.000 1.026 90 V CA -0.369 61.852 62.300 -0.131 0.000 0.868 90 V CB 1.730 33.502 31.823 -0.085 0.000 0.982 90 V HN 0.679 nan 8.190 nan 0.000 0.443 91 I N 4.551 124.924 120.570 -0.329 0.000 2.390 91 I HA 0.280 4.450 4.170 -0.000 0.000 0.283 91 I C 0.539 176.519 176.117 -0.228 0.000 1.016 91 I CA -0.379 60.673 61.300 -0.413 0.000 1.151 91 I CB 1.907 39.343 38.000 -0.940 0.000 1.293 91 I HN 0.675 nan 8.210 nan 0.000 0.458 92 T N 2.534 117.038 114.554 -0.083 0.000 2.779 92 T HA 0.258 4.608 4.350 -0.000 0.000 0.296 92 T C -0.311 174.452 174.700 0.105 0.000 0.938 92 T CA -0.166 61.943 62.100 0.015 0.000 1.119 92 T CB 0.709 69.581 68.868 0.007 0.000 0.891 92 T HN 0.533 nan 8.240 nan 0.000 0.526 93 H N 1.280 120.384 119.070 0.058 0.000 2.949 93 H HA 0.560 5.116 4.556 -0.000 0.000 0.356 93 H C 0.337 175.729 175.328 0.107 0.000 1.212 93 H CA -0.565 55.555 56.048 0.119 0.000 1.136 93 H CB 2.001 31.936 29.762 0.289 0.000 1.869 93 H HN 0.909 nan 8.280 nan 0.000 0.556 94 G N -0.480 108.206 108.800 -0.190 0.000 2.562 94 G HA2 0.198 4.158 3.960 -0.000 0.000 0.275 94 G HA3 0.198 4.158 3.960 -0.000 0.000 0.275 94 G C 1.009 176.047 174.900 0.231 0.000 1.196 94 G CA 0.247 45.347 45.100 -0.001 0.000 0.908 94 G HN 0.656 nan 8.290 nan 0.000 0.524 95 T N -2.549 112.148 114.554 0.238 0.000 3.035 95 T HA -0.007 4.343 4.350 -0.000 0.000 0.259 95 T C 1.370 176.271 174.700 0.335 0.000 1.078 95 T CA 1.208 63.551 62.100 0.407 0.000 1.132 95 T CB 0.011 69.140 68.868 0.434 0.000 0.900 95 T HN 0.293 nan 8.240 nan 0.000 0.480 96 D N 2.810 123.320 120.400 0.184 0.000 2.149 96 D HA -0.056 4.584 4.640 -0.000 0.000 0.198 96 D C 1.668 178.046 176.300 0.130 0.000 0.990 96 D CA 1.913 55.981 54.000 0.113 0.000 0.839 96 D CB -0.348 40.484 40.800 0.053 0.000 0.948 96 D HN 0.711 nan 8.370 nan 0.000 0.460 97 T N -1.745 112.923 114.554 0.189 0.000 3.415 97 T HA 0.235 4.585 4.350 -0.000 0.000 0.282 97 T C 0.916 175.750 174.700 0.223 0.000 1.007 97 T CA -0.433 61.779 62.100 0.186 0.000 0.958 97 T CB -0.221 68.739 68.868 0.154 0.000 1.171 97 T HN -0.133 nan 8.240 nan 0.000 0.500 98 L N 1.134 122.511 121.223 0.257 0.000 2.599 98 L HA 0.312 4.652 4.340 -0.000 0.000 0.230 98 L C 1.034 177.941 176.870 0.062 0.000 1.141 98 L CA 0.920 55.828 54.840 0.113 0.000 0.877 98 L CB -0.315 41.849 42.059 0.175 0.000 1.009 98 L HN 0.171 nan 8.230 nan 0.000 0.447 99 D N -0.736 119.734 120.400 0.117 0.000 2.183 99 D HA -0.097 4.543 4.640 -0.000 0.000 0.205 99 D C 1.815 178.121 176.300 0.010 0.000 0.962 99 D CA 0.909 54.952 54.000 0.073 0.000 0.849 99 D CB 0.347 41.190 40.800 0.072 0.000 0.978 99 D HN 0.351 nan 8.370 nan 0.000 0.488 100 E N 0.288 120.492 120.200 0.007 0.000 2.038 100 E HA 0.040 4.390 4.350 -0.000 0.000 0.190 100 E C 2.185 178.757 176.600 -0.047 0.000 0.967 100 E CA 0.661 57.075 56.400 0.024 0.000 0.816 100 E CB -0.249 29.472 29.700 0.035 0.000 0.784 100 E HN -0.085 nan 8.360 nan 0.000 0.456 101 S N 1.433 117.016 115.700 -0.195 0.000 2.378 101 S HA -0.172 4.298 4.470 -0.000 0.000 0.229 101 S C -0.883 173.361 174.600 -0.594 0.000 1.052 101 S CA 2.077 60.056 58.200 -0.368 0.000 1.084 101 S CB -1.379 61.472 63.200 -0.581 0.000 0.950 101 S HN 0.175 nan 8.310 nan 0.000 0.440 102 P HA -0.065 nan 4.420 nan 0.000 0.217 102 P C 1.165 178.316 177.300 -0.248 0.000 1.150 102 P CA 0.839 63.366 63.100 -0.955 0.000 0.832 102 P CB -0.059 31.160 31.700 -0.802 0.000 0.787 103 Y N -0.960 119.193 120.300 -0.244 0.000 2.373 103 Y HA -0.094 4.456 4.550 0.000 0.000 0.293 103 Y C 2.093 177.939 175.900 -0.090 0.000 1.129 103 Y CA 0.800 58.814 58.100 -0.143 0.000 1.226 103 Y CB -0.923 37.462 38.460 -0.126 0.000 1.000 103 Y HN -0.164 nan 8.280 nan 0.000 0.549 104 F N -0.285 119.529 119.950 -0.227 0.000 2.102 104 F HA -0.214 4.313 4.527 -0.000 0.000 0.298 104 F C 1.699 177.377 175.800 -0.204 0.000 1.105 104 F CA 1.624 59.479 58.000 -0.243 0.000 1.239 104 F CB -0.400 38.520 39.000 -0.133 0.000 0.991 104 F HN 0.015 nan 8.300 nan 0.000 0.474 105 L N 0.424 121.697 121.223 0.082 0.000 2.291 105 L HA -0.130 4.210 4.340 -0.000 0.000 0.214 105 L C 1.914 178.758 176.870 -0.042 0.000 1.120 105 L CA 1.180 56.063 54.840 0.071 0.000 0.799 105 L CB -1.250 40.969 42.059 0.267 0.000 0.925 105 L HN 0.166 nan 8.230 nan 0.000 0.446 106 N N -0.508 118.127 118.700 -0.110 0.000 2.364 106 N HA -0.127 4.613 4.740 -0.000 0.000 0.183 106 N C 1.469 176.902 175.510 -0.129 0.000 1.022 106 N CA 1.164 54.156 53.050 -0.097 0.000 0.883 106 N CB 0.067 38.496 38.487 -0.097 0.000 0.965 106 N HN 0.334 nan 8.380 nan 0.000 0.438 107 L N -1.633 119.410 121.223 -0.299 0.000 2.609 107 L HA 0.200 4.540 4.340 -0.000 0.000 0.230 107 L C 1.595 178.353 176.870 -0.187 0.000 1.087 107 L CA 0.856 55.543 54.840 -0.255 0.000 0.874 107 L CB 0.085 41.794 42.059 -0.585 0.000 1.114 107 L HN 0.221 nan 8.230 nan 0.000 0.488 108 T N -4.274 110.131 114.554 -0.248 0.000 2.971 108 T HA 0.185 4.535 4.350 -0.000 0.000 0.252 108 T C 0.697 175.355 174.700 -0.069 0.000 1.022 108 T CA -0.100 61.884 62.100 -0.194 0.000 0.980 108 T CB -0.001 68.665 68.868 -0.336 0.000 1.044 108 T HN -0.106 nan 8.240 nan 0.000 0.501 109 V N 2.774 122.671 119.914 -0.029 0.000 2.521 109 V HA 0.205 4.325 4.120 -0.000 0.000 0.286 109 V C 0.503 176.602 176.094 0.009 0.000 1.034 109 V CA 0.066 62.373 62.300 0.012 0.000 1.045 109 V CB 0.635 32.482 31.823 0.040 0.000 0.974 109 V HN 0.426 nan 8.190 nan 0.000 0.480 110 K N 3.341 123.744 120.400 0.005 0.000 3.101 110 K HA 0.388 4.708 4.320 -0.000 0.000 0.229 110 K C -0.015 176.587 176.600 0.003 0.000 1.232 110 K CA 0.083 56.369 56.287 -0.001 0.000 1.210 110 K CB 0.604 33.098 32.500 -0.009 0.000 1.284 110 K HN 0.591 nan 8.250 nan 0.000 0.448 111 S N -0.365 115.343 115.700 0.013 0.000 2.565 111 S HA 0.185 4.655 4.470 -0.000 0.000 0.269 111 S C -0.727 173.889 174.600 0.026 0.000 1.153 111 S CA -0.708 57.500 58.200 0.013 0.000 0.835 111 S CB 1.283 64.490 63.200 0.011 0.000 1.122 111 S HN 0.174 nan 8.310 nan 0.000 0.462 112 D N 1.453 121.865 120.400 0.020 0.000 2.349 112 D HA 0.159 4.799 4.640 -0.000 0.000 0.215 112 D C -0.070 176.242 176.300 0.020 0.000 1.016 112 D CA 0.462 54.479 54.000 0.028 0.000 0.870 112 D CB 0.214 41.023 40.800 0.016 0.000 0.917 112 D HN 0.422 nan 8.370 nan 0.000 0.524 113 K N 1.854 122.263 120.400 0.014 0.000 2.448 113 K HA 0.135 4.455 4.320 -0.000 0.000 0.278 113 K C -2.463 174.145 176.600 0.012 0.000 1.009 113 K CA -1.322 54.970 56.287 0.008 0.000 0.995 113 K CB 0.297 32.799 32.500 0.003 0.000 0.917 113 K HN -0.111 nan 8.250 nan 0.000 0.481 114 P HA -0.038 nan 4.420 nan 0.000 0.262 114 P C -0.935 176.373 177.300 0.013 0.000 1.199 114 P CA -0.012 63.097 63.100 0.015 0.000 0.763 114 P CB 0.478 32.189 31.700 0.017 0.000 0.790 115 V N 5.772 125.705 119.914 0.030 0.000 2.313 115 V HA 0.190 4.310 4.120 -0.000 0.000 0.278 115 V C 0.112 176.244 176.094 0.063 0.000 1.017 115 V CA -0.500 61.818 62.300 0.029 0.000 0.823 115 V CB 1.658 33.524 31.823 0.073 0.000 1.010 115 V HN 0.205 nan 8.190 nan 0.000 0.443 116 V N 5.833 125.748 119.914 0.002 0.000 2.313 116 V HA 0.444 4.564 4.120 -0.000 0.000 0.278 116 V C -0.243 175.842 176.094 -0.015 0.000 1.017 116 V CA -0.526 61.796 62.300 0.037 0.000 0.823 116 V CB 1.072 32.903 31.823 0.013 0.000 1.010 116 V HN 0.619 nan 8.190 nan 0.000 0.443 117 F N 3.713 123.639 119.950 -0.041 0.000 2.443 117 F HA 0.532 5.059 4.527 -0.000 0.000 0.353 117 F C 0.325 176.085 175.800 -0.066 0.000 1.101 117 F CA 0.220 58.185 58.000 -0.057 0.000 1.226 117 F CB 1.553 40.491 39.000 -0.104 0.000 1.140 117 F HN 0.323 nan 8.300 nan 0.000 0.557 118 V N 3.107 123.074 119.914 0.088 0.000 2.925 118 V HA 0.939 5.059 4.120 -0.000 0.000 0.311 118 V C -1.135 174.999 176.094 0.067 0.000 1.104 118 V CA -0.352 61.972 62.300 0.040 0.000 0.954 118 V CB 1.727 33.556 31.823 0.011 0.000 1.022 118 V HN 0.969 nan 8.190 nan 0.000 0.427 119 A N 4.190 127.032 122.820 0.036 0.000 2.568 119 A HA 1.080 5.400 4.320 -0.000 0.000 0.291 119 A C -0.904 176.728 177.584 0.079 0.000 1.159 119 A CA -0.252 51.830 52.037 0.075 0.000 0.679 119 A CB 1.758 20.814 19.000 0.092 0.000 1.285 119 A HN 2.286 nan 8.150 nan 0.000 0.428 120 A N -0.335 122.550 122.820 0.109 0.000 2.488 120 A HA 0.601 4.921 4.320 -0.000 0.000 0.298 120 A C 0.083 177.745 177.584 0.131 0.000 1.044 120 A CA -0.454 51.647 52.037 0.107 0.000 0.693 120 A CB 0.963 20.007 19.000 0.074 0.000 1.272 120 A HN 0.699 nan 8.150 nan 0.000 0.402 121 M N 0.555 120.234 119.600 0.131 0.000 2.388 121 M HA 0.110 4.590 4.480 -0.000 0.000 0.265 121 M C 0.741 177.098 176.300 0.096 0.000 1.088 121 M CA 1.234 56.609 55.300 0.124 0.000 1.134 121 M CB -0.655 32.014 32.600 0.115 0.000 1.384 121 M HN 0.693 nan 8.290 nan 0.000 0.447 122 R N 0.772 121.313 120.500 0.068 0.000 2.532 122 R HA 0.389 4.729 4.340 -0.000 0.000 0.295 122 R C -2.322 173.984 176.300 0.011 0.000 0.968 122 R CA -1.768 54.350 56.100 0.030 0.000 0.916 122 R CB 0.967 31.272 30.300 0.008 0.000 1.124 122 R HN -0.030 nan 8.270 nan 0.000 0.463 123 P HA -0.025 nan 4.420 nan 0.000 0.272 123 P C -0.004 177.257 177.300 -0.066 0.000 1.230 123 P CA 0.091 63.144 63.100 -0.078 0.000 0.788 123 P CB 0.789 32.310 31.700 -0.299 0.000 0.949 124 A N 2.357 125.155 122.820 -0.037 0.000 2.024 124 A HA -0.175 4.145 4.320 -0.000 0.000 0.220 124 A C 1.876 179.433 177.584 -0.044 0.000 1.164 124 A CA 2.415 54.436 52.037 -0.027 0.000 0.643 124 A CB -1.815 17.178 19.000 -0.010 0.000 0.806 124 A HN 0.688 nan 8.150 nan 0.000 0.451 125 T N -2.534 111.976 114.554 -0.073 0.000 3.067 125 T HA 0.476 4.826 4.350 -0.000 0.000 0.261 125 T C 0.959 175.610 174.700 -0.083 0.000 1.110 125 T CA 0.463 62.518 62.100 -0.076 0.000 1.113 125 T CB -0.494 68.319 68.868 -0.092 0.000 0.917 125 T HN 0.647 nan 8.240 nan 0.000 0.499 126 A N 1.532 124.292 122.820 -0.099 0.000 2.425 126 A HA 0.531 4.851 4.320 -0.000 0.000 0.242 126 A C 0.396 177.949 177.584 -0.052 0.000 1.077 126 A CA -0.620 51.366 52.037 -0.086 0.000 0.781 126 A CB -0.314 18.629 19.000 -0.096 0.000 1.020 126 A HN 0.569 nan 8.150 nan 0.000 0.494 127 I N 1.265 121.809 120.570 -0.043 0.000 2.598 127 I HA 0.023 4.193 4.170 -0.000 0.000 0.284 127 I C 0.672 176.775 176.117 -0.022 0.000 1.140 127 I CA 0.664 61.947 61.300 -0.029 0.000 1.420 127 I CB 0.090 38.075 38.000 -0.024 0.000 1.387 127 I HN 0.771 nan 8.210 nan 0.000 0.553 128 S N 3.804 119.492 115.700 -0.019 0.000 3.706 128 S HA -0.177 4.293 4.470 -0.000 0.000 0.363 128 S C 0.398 174.992 174.600 -0.009 0.000 0.999 128 S CA 0.334 58.526 58.200 -0.013 0.000 1.143 128 S CB -1.198 61.996 63.200 -0.009 0.000 0.902 128 S HN 0.912 nan 8.310 nan 0.000 0.476 129 A N 1.467 124.279 122.820 -0.013 0.000 2.524 129 A HA 0.350 4.670 4.320 -0.000 0.000 0.250 129 A C 1.334 178.921 177.584 0.005 0.000 1.078 129 A CA 0.290 52.323 52.037 -0.007 0.000 0.761 129 A CB 0.248 19.239 19.000 -0.015 0.000 1.012 129 A HN 0.582 nan 8.150 nan 0.000 0.500 130 D N 3.155 123.566 120.400 0.019 0.000 2.317 130 D HA -0.061 4.579 4.640 -0.000 0.000 0.211 130 D C 1.531 177.851 176.300 0.034 0.000 0.966 130 D CA 1.084 55.101 54.000 0.029 0.000 0.876 130 D CB -0.786 40.041 40.800 0.045 0.000 0.927 130 D HN 0.554 nan 8.370 nan 0.000 0.519 131 G N 2.234 111.054 108.800 0.033 0.000 2.553 131 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.218 131 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.218 131 G C -0.526 174.396 174.900 0.038 0.000 1.195 131 G CA 1.168 46.290 45.100 0.036 0.000 0.779 131 G HN 0.346 nan 8.290 nan 0.000 0.577 132 P HA -0.127 nan 4.420 nan 0.000 0.216 132 P C 1.983 179.319 177.300 0.059 0.000 1.153 132 P CA 1.501 64.622 63.100 0.035 0.000 0.858 132 P CB -0.101 31.605 31.700 0.009 0.000 0.789 133 M N -0.860 118.765 119.600 0.042 0.000 2.156 133 M HA -0.048 4.432 4.480 -0.000 0.000 0.264 133 M C 1.433 177.795 176.300 0.104 0.000 1.067 133 M CA 1.701 57.038 55.300 0.062 0.000 1.131 133 M CB -1.204 31.409 32.600 0.021 0.000 1.368 133 M HN -0.232 nan 8.290 nan 0.000 0.416 134 N N 0.270 119.011 118.700 0.068 0.000 2.120 134 N HA -0.143 4.597 4.740 -0.000 0.000 0.188 134 N C 1.625 177.169 175.510 0.057 0.000 1.024 134 N CA 1.377 54.461 53.050 0.055 0.000 0.852 134 N CB -0.716 37.796 38.487 0.042 0.000 1.003 134 N HN 0.338 nan 8.380 nan 0.000 0.424 135 L N -0.024 121.238 121.223 0.065 0.000 2.093 135 L HA -0.100 4.240 4.340 -0.000 0.000 0.208 135 L C 2.093 179.002 176.870 0.065 0.000 1.085 135 L CA 1.432 56.303 54.840 0.051 0.000 0.755 135 L CB -0.887 41.202 42.059 0.050 0.000 0.904 135 L HN 0.183 nan 8.230 nan 0.000 0.435 136 Y N -0.123 120.172 120.300 -0.009 0.000 2.181 136 Y HA -0.107 4.443 4.550 0.000 0.000 0.288 136 Y C 2.247 178.139 175.900 -0.013 0.000 1.146 136 Y CA 1.879 59.972 58.100 -0.010 0.000 1.164 136 Y CB -0.601 37.853 38.460 -0.010 0.000 0.982 136 Y HN 0.202 nan 8.280 nan 0.000 0.515 137 G N -0.341 108.510 108.800 0.086 0.000 2.402 137 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.216 137 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.216 137 G C 1.786 176.647 174.900 -0.065 0.000 1.162 137 G CA 0.821 45.922 45.100 0.001 0.000 0.777 137 G HN 0.583 nan 8.290 nan 0.000 0.539 138 A N 0.193 122.989 122.820 -0.040 0.000 1.877 138 A HA 0.075 4.395 4.320 -0.000 0.000 0.216 138 A C 2.592 180.134 177.584 -0.071 0.000 1.186 138 A CA 1.841 53.853 52.037 -0.040 0.000 0.620 138 A CB -0.650 18.336 19.000 -0.024 0.000 0.822 138 A HN 0.249 nan 8.150 nan 0.000 0.443 139 V N 0.288 120.138 119.914 -0.106 0.000 2.427 139 V HA -0.243 3.877 4.120 -0.000 0.000 0.248 139 V C 2.522 178.517 176.094 -0.165 0.000 1.051 139 V CA 2.278 64.501 62.300 -0.127 0.000 1.048 139 V CB -0.639 31.102 31.823 -0.135 0.000 0.666 139 V HN 0.674 nan 8.190 nan 0.000 0.456 140 K N 0.021 120.268 120.400 -0.256 0.000 2.057 140 K HA -0.162 4.158 4.320 -0.000 0.000 0.207 140 K C 2.070 178.597 176.600 -0.121 0.000 1.049 140 K CA 1.641 57.778 56.287 -0.249 0.000 0.931 140 K CB -0.147 32.147 32.500 -0.344 0.000 0.714 140 K HN 0.338 nan 8.250 nan 0.000 0.440 141 V N 1.157 121.022 119.914 -0.082 0.000 2.307 141 V HA -0.209 3.911 4.120 -0.000 0.000 0.245 141 V C 2.416 178.518 176.094 0.013 0.000 1.045 141 V CA 1.948 64.243 62.300 -0.008 0.000 1.024 141 V CB -0.587 31.246 31.823 0.017 0.000 0.651 141 V HN 0.485 nan 8.190 nan 0.000 0.449 142 A N -0.169 122.641 122.820 -0.017 0.000 1.972 142 A HA -0.027 4.293 4.320 -0.000 0.000 0.219 142 A C 2.273 179.845 177.584 -0.021 0.000 1.169 142 A CA 1.835 53.864 52.037 -0.015 0.000 0.635 142 A CB -0.539 18.441 19.000 -0.033 0.000 0.810 142 A HN 0.573 nan 8.150 nan 0.000 0.446 143 A N -0.778 122.019 122.820 -0.039 0.000 2.123 143 A HA 0.121 4.441 4.320 -0.000 0.000 0.214 143 A C 0.812 178.382 177.584 -0.023 0.000 1.152 143 A CA 0.601 52.615 52.037 -0.038 0.000 0.728 143 A CB -0.241 18.722 19.000 -0.061 0.000 0.814 143 A HN 0.404 nan 8.150 nan 0.000 0.464 144 D N 0.048 120.443 120.400 -0.008 0.000 2.351 144 D HA 0.183 4.823 4.640 -0.000 0.000 0.251 144 D C 0.891 177.206 176.300 0.024 0.000 1.137 144 D CA -0.135 53.873 54.000 0.014 0.000 0.879 144 D CB 0.838 41.665 40.800 0.046 0.000 1.181 144 D HN -0.049 nan 8.370 nan 0.000 0.448 145 K N 2.974 123.383 120.400 0.014 0.000 2.211 145 K HA -0.127 4.193 4.320 -0.000 0.000 0.203 145 K C 1.244 177.847 176.600 0.005 0.000 1.050 145 K CA 0.473 56.763 56.287 0.006 0.000 0.945 145 K CB -0.150 32.351 32.500 0.001 0.000 0.732 145 K HN 0.375 nan 8.250 nan 0.000 0.451 146 N N 1.030 119.746 118.700 0.026 0.000 2.512 146 N HA -0.049 4.691 4.740 -0.000 0.000 0.183 146 N C 0.965 176.432 175.510 -0.071 0.000 1.073 146 N CA 0.605 53.661 53.050 0.010 0.000 0.911 146 N CB 0.052 38.588 38.487 0.081 0.000 0.964 146 N HN -0.046 nan 8.380 nan 0.000 0.447 147 S N -0.210 115.492 115.700 0.005 0.000 2.522 147 S HA 0.113 4.583 4.470 -0.000 0.000 0.227 147 S C 0.544 175.092 174.600 -0.087 0.000 0.986 147 S CA 0.042 58.216 58.200 -0.044 0.000 0.929 147 S CB 0.109 63.382 63.200 0.122 0.000 0.769 147 S HN 0.310 nan 8.310 nan 0.000 0.529 148 R N 0.791 121.257 120.500 -0.058 0.000 2.590 148 R HA 0.331 4.671 4.340 -0.000 0.000 0.274 148 R C 1.226 177.501 176.300 -0.041 0.000 1.061 148 R CA 0.654 56.733 56.100 -0.035 0.000 1.081 148 R CB -0.003 30.286 30.300 -0.019 0.000 0.984 148 R HN 0.275 nan 8.270 nan 0.000 0.448 149 G N 2.028 110.832 108.800 0.007 0.000 2.221 149 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.265 149 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.265 149 G C 0.487 175.441 174.900 0.090 0.000 1.041 149 G CA 0.386 45.526 45.100 0.068 0.000 0.807 149 G HN 0.688 nan 8.290 nan 0.000 0.502 150 R N -0.467 120.017 120.500 -0.027 0.000 2.476 150 R HA 0.466 4.806 4.340 -0.000 0.000 0.276 150 R C 1.398 177.453 176.300 -0.409 0.000 0.941 150 R CA 0.398 56.399 56.100 -0.165 0.000 1.088 150 R CB 0.752 30.929 30.300 -0.205 0.000 1.216 150 R HN 1.515 nan 8.270 nan 0.000 0.533 151 G N 0.847 109.406 108.800 -0.402 0.000 2.757 151 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.638 151 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.638 151 G C -0.446 174.378 174.900 -0.126 0.000 1.344 151 G CA -0.808 44.039 45.100 -0.422 0.000 0.855 151 G HN -0.012 nan 8.290 nan 0.000 0.537 152 V N 0.947 120.830 119.914 -0.052 0.000 2.585 152 V HA 0.392 4.512 4.120 -0.000 0.000 0.296 152 V C 1.133 177.253 176.094 0.042 0.000 1.035 152 V CA 0.344 62.670 62.300 0.042 0.000 1.084 152 V CB 0.586 32.461 31.823 0.088 0.000 0.953 152 V HN 0.629 nan 8.190 nan 0.000 0.483 153 L N 5.498 126.777 121.223 0.093 0.000 2.334 153 L HA 0.681 5.021 4.340 -0.000 0.000 0.272 153 L C -0.554 176.386 176.870 0.117 0.000 1.020 153 L CA -0.821 54.078 54.840 0.097 0.000 0.812 153 L CB 1.918 44.043 42.059 0.110 0.000 1.264 153 L HN 0.296 nan 8.230 nan 0.000 0.439 154 V N 2.900 122.862 119.914 0.079 0.000 2.443 154 V HA 0.349 4.469 4.120 -0.000 0.000 0.293 154 V C -0.324 175.773 176.094 0.004 0.000 1.021 154 V CA -0.559 61.757 62.300 0.027 0.000 0.848 154 V CB 2.034 33.821 31.823 -0.061 0.000 0.998 154 V HN 0.423 nan 8.190 nan 0.000 0.424 155 V N 7.262 127.169 119.914 -0.012 0.000 2.334 155 V HA 0.626 4.746 4.120 -0.000 0.000 0.281 155 V C -0.496 175.574 176.094 -0.041 0.000 1.016 155 V CA -0.257 62.031 62.300 -0.021 0.000 0.832 155 V CB 1.304 33.123 31.823 -0.006 0.000 0.999 155 V HN 0.662 nan 8.190 nan 0.000 0.439 156 L N 3.457 124.656 121.223 -0.040 0.000 2.466 156 L HA 0.565 4.905 4.340 -0.000 0.000 0.258 156 L C 0.272 177.148 176.870 0.009 0.000 0.973 156 L CA -0.583 54.258 54.840 0.000 0.000 0.826 156 L CB 1.843 43.917 42.059 0.026 0.000 1.372 156 L HN 0.548 nan 8.230 nan 0.000 0.409 157 N N 1.921 120.636 118.700 0.026 0.000 2.727 157 N HA -0.226 4.514 4.740 -0.000 0.000 0.249 157 N C -0.350 175.131 175.510 -0.049 0.000 1.048 157 N CA 1.183 54.238 53.050 0.008 0.000 0.714 157 N CB -0.833 37.678 38.487 0.040 0.000 0.959 157 N HN 0.796 nan 8.380 nan 0.000 0.544 158 D N -2.815 117.558 120.400 -0.045 0.000 3.059 158 D HA -0.229 4.411 4.640 -0.000 0.000 0.220 158 D C -0.462 175.748 176.300 -0.149 0.000 1.169 158 D CA 1.060 55.020 54.000 -0.066 0.000 0.902 158 D CB -0.548 40.224 40.800 -0.048 0.000 1.116 158 D HN 0.511 nan 8.370 nan 0.000 0.417 159 R N 0.052 120.425 120.500 -0.211 0.000 2.711 159 R HA 0.695 5.035 4.340 -0.000 0.000 0.284 159 R C 0.420 176.613 176.300 -0.178 0.000 0.968 159 R CA -0.748 55.118 56.100 -0.388 0.000 0.924 159 R CB 1.149 30.935 30.300 -0.856 0.000 1.162 159 R HN 0.059 nan 8.270 nan 0.000 0.465 160 I N 1.275 121.787 120.570 -0.097 0.000 2.405 160 I HA 0.348 4.518 4.170 -0.000 0.000 0.280 160 I C 0.592 176.840 176.117 0.218 0.000 1.027 160 I CA -0.568 60.766 61.300 0.056 0.000 1.161 160 I CB 1.872 39.896 38.000 0.040 0.000 1.300 160 I HN 0.544 nan 8.210 nan 0.000 0.463 161 G N 3.107 112.053 108.800 0.244 0.000 2.389 161 G HA2 0.411 4.371 3.960 -0.000 0.000 0.328 161 G HA3 0.411 4.371 3.960 -0.000 0.000 0.328 161 G C -0.538 174.479 174.900 0.194 0.000 1.133 161 G CA -0.381 44.910 45.100 0.319 0.000 0.891 161 G HN 0.454 nan 8.290 nan 0.000 0.485 162 S N 0.131 115.944 115.700 0.189 0.000 2.565 162 S HA 0.395 4.865 4.470 -0.000 0.000 0.276 162 S C 1.674 176.283 174.600 0.015 0.000 1.326 162 S CA 0.168 58.411 58.200 0.073 0.000 1.045 162 S CB 0.997 64.224 63.200 0.045 0.000 0.918 162 S HN 1.059 nan 8.310 nan 0.000 0.505 163 A N 4.492 127.295 122.820 -0.029 0.000 2.070 163 A HA -0.049 4.271 4.320 -0.000 0.000 0.220 163 A C 2.046 179.613 177.584 -0.027 0.000 1.159 163 A CA 1.580 53.607 52.037 -0.017 0.000 0.656 163 A CB -0.489 18.510 19.000 -0.003 0.000 0.800 163 A HN 0.834 nan 8.150 nan 0.000 0.453 164 R N -1.335 119.060 120.500 -0.176 0.000 2.153 164 R HA 0.042 4.382 4.340 -0.000 0.000 0.218 164 R C 0.909 176.894 176.300 -0.525 0.000 1.072 164 R CA 1.681 57.513 56.100 -0.447 0.000 0.990 164 R CB -0.463 29.427 30.300 -0.683 0.000 0.889 164 R HN 0.462 nan 8.270 nan 0.000 0.452 165 F N -1.252 118.676 119.950 -0.038 0.000 2.592 165 F HA 0.360 4.887 4.527 0.000 0.000 0.280 165 F C 0.674 176.463 175.800 -0.019 0.000 1.083 165 F CA -1.038 56.936 58.000 -0.043 0.000 1.365 165 F CB -0.475 38.508 39.000 -0.029 0.000 1.100 165 F HN -0.172 nan 8.300 nan 0.000 0.633 166 I N 1.389 122.078 120.570 0.198 0.000 2.710 166 I HA 0.225 4.395 4.170 -0.000 0.000 0.286 166 I C 0.424 176.669 176.117 0.214 0.000 1.181 166 I CA 0.179 61.604 61.300 0.209 0.000 1.430 166 I CB 0.252 38.397 38.000 0.242 0.000 1.367 166 I HN 0.216 nan 8.210 nan 0.000 0.577 167 S N 5.821 121.671 115.700 0.251 0.000 2.570 167 S HA 0.438 4.908 4.470 -0.000 0.000 0.270 167 S C -0.733 173.868 174.600 0.003 0.000 1.149 167 S CA -1.183 57.131 58.200 0.191 0.000 0.837 167 S CB 1.061 64.300 63.200 0.066 0.000 1.124 167 S HN 0.596 nan 8.310 nan 0.000 0.465 168 K N 1.515 121.763 120.400 -0.254 0.000 2.315 168 K HA 0.220 4.540 4.320 -0.000 0.000 0.291 168 K C 1.198 177.614 176.600 -0.307 0.000 1.074 168 K CA 0.437 56.300 56.287 -0.706 0.000 0.936 168 K CB 0.000 32.140 32.500 -0.601 0.000 1.049 168 K HN 0.815 nan 8.250 nan 0.000 0.471 169 T N 0.519 114.922 114.554 -0.252 0.000 3.057 169 T HA 0.030 4.380 4.350 -0.000 0.000 0.254 169 T C 0.568 175.204 174.700 -0.107 0.000 1.094 169 T CA -0.065 61.961 62.100 -0.124 0.000 1.088 169 T CB 0.066 68.891 68.868 -0.071 0.000 0.934 169 T HN 0.408 nan 8.240 nan 0.000 0.497 170 N N -0.176 118.439 118.700 -0.141 0.000 2.238 170 N HA 0.566 5.306 4.740 -0.000 0.000 0.302 170 N C 0.899 176.347 175.510 -0.105 0.000 1.072 170 N CA 0.086 53.079 53.050 -0.095 0.000 0.792 170 N CB 2.199 40.647 38.487 -0.066 0.000 1.425 170 N HN 0.087 nan 8.380 nan 0.000 0.478 171 A N 1.758 124.537 122.820 -0.068 0.000 1.930 171 A HA -0.009 4.311 4.320 -0.000 0.000 0.217 171 A C 1.159 178.721 177.584 -0.036 0.000 1.175 171 A CA 1.591 53.595 52.037 -0.055 0.000 0.627 171 A CB -0.012 18.963 19.000 -0.041 0.000 0.815 171 A HN 0.602 nan 8.150 nan 0.000 0.443 172 S N -1.417 114.268 115.700 -0.025 0.000 2.893 172 S HA 0.136 4.606 4.470 -0.000 0.000 0.258 172 S C 0.377 174.982 174.600 0.008 0.000 1.034 172 S CA 0.196 58.396 58.200 -0.001 0.000 1.167 172 S CB 0.359 63.563 63.200 0.007 0.000 1.137 172 S HN 0.761 nan 8.310 nan 0.000 0.650 173 T N -0.229 114.323 114.554 -0.003 0.000 2.934 173 T HA 0.595 4.945 4.350 -0.000 0.000 0.283 173 T C 1.226 175.945 174.700 0.032 0.000 1.005 173 T CA -0.764 61.343 62.100 0.011 0.000 1.041 173 T CB 0.776 69.647 68.868 0.005 0.000 1.042 173 T HN 0.021 nan 8.240 nan 0.000 0.505 174 L N 0.692 121.942 121.223 0.046 0.000 2.141 174 L HA 0.014 4.354 4.340 -0.000 0.000 0.209 174 L C 2.032 178.961 176.870 0.098 0.000 1.094 174 L CA 1.278 56.162 54.840 0.073 0.000 0.763 174 L CB -0.401 41.691 42.059 0.055 0.000 0.908 174 L HN 0.822 nan 8.230 nan 0.000 0.437 175 D N -1.936 118.509 120.400 0.075 0.000 2.336 175 D HA -0.095 4.545 4.640 -0.000 0.000 0.228 175 D C 1.662 178.020 176.300 0.096 0.000 1.120 175 D CA 0.346 54.403 54.000 0.096 0.000 0.839 175 D CB 0.016 40.860 40.800 0.074 0.000 0.932 175 D HN 0.015 nan 8.370 nan 0.000 0.509 176 T N -0.258 114.318 114.554 0.037 0.000 2.737 176 T HA -0.157 4.193 4.350 -0.000 0.000 0.269 176 T C 0.317 174.917 174.700 -0.167 0.000 1.040 176 T CA 0.643 62.676 62.100 -0.111 0.000 1.142 176 T CB -0.547 68.169 68.868 -0.254 0.000 0.861 176 T HN 0.095 nan 8.240 nan 0.000 0.456 177 F N 2.929 122.945 119.950 0.110 0.000 2.468 177 F HA 0.402 4.929 4.527 0.000 0.000 0.356 177 F C 0.727 176.665 175.800 0.231 0.000 1.167 177 F CA -0.137 57.950 58.000 0.145 0.000 1.135 177 F CB 0.237 39.324 39.000 0.145 0.000 1.197 177 F HN 0.002 nan 8.300 nan 0.000 0.569 178 K N 1.823 122.359 120.400 0.227 0.000 2.433 178 K HA 0.914 5.234 4.320 -0.000 0.000 0.252 178 K C -1.072 175.517 176.600 -0.018 0.000 1.015 178 K CA -1.412 54.933 56.287 0.097 0.000 0.860 178 K CB 2.347 34.873 32.500 0.043 0.000 1.359 178 K HN 0.333 nan 8.250 nan 0.000 0.452 179 A N 1.947 124.654 122.820 -0.189 0.000 3.007 179 A HA 0.300 4.620 4.320 -0.000 0.000 0.314 179 A C -2.184 175.280 177.584 -0.201 0.000 1.153 179 A CA -1.163 50.786 52.037 -0.146 0.000 0.780 179 A CB 0.339 19.270 19.000 -0.116 0.000 1.258 179 A HN 0.437 nan 8.150 nan 0.000 0.460 180 P HA -0.221 nan 4.420 nan 0.000 0.216 180 P C 0.845 178.066 177.300 -0.133 0.000 1.154 180 P CA 1.527 64.558 63.100 -0.116 0.000 0.865 180 P CB 0.402 32.057 31.700 -0.073 0.000 0.789 181 E N -0.654 119.456 120.200 -0.151 0.000 2.385 181 E HA -0.054 4.296 4.350 -0.000 0.000 0.194 181 E C 1.301 177.750 176.600 -0.252 0.000 1.013 181 E CA 0.758 57.056 56.400 -0.169 0.000 0.866 181 E CB 0.092 29.702 29.700 -0.149 0.000 0.832 181 E HN 0.426 nan 8.360 nan 0.000 0.500 182 E N -0.661 119.338 120.200 -0.335 0.000 2.485 182 E HA 0.254 4.604 4.350 -0.000 0.000 0.213 182 E C 0.854 177.288 176.600 -0.276 0.000 0.923 182 E CA 0.460 56.592 56.400 -0.448 0.000 1.054 182 E CB 0.929 30.013 29.700 -1.028 0.000 1.077 182 E HN 0.181 nan 8.360 nan 0.000 0.509 183 G N 0.456 109.085 108.800 -0.285 0.000 2.569 183 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.259 183 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.259 183 G C -0.797 173.868 174.900 -0.392 0.000 1.263 183 G CA -0.055 44.839 45.100 -0.344 0.000 0.928 183 G HN 0.124 nan 8.290 nan 0.000 0.572 184 Y N -0.615 119.729 120.300 0.073 0.000 2.509 184 Y HA 0.644 5.194 4.550 -0.000 0.000 0.341 184 Y C 1.573 177.551 175.900 0.130 0.000 1.038 184 Y CA -0.855 57.309 58.100 0.107 0.000 1.089 184 Y CB 1.504 40.015 38.460 0.085 0.000 1.241 184 Y HN 0.388 nan 8.280 nan 0.000 0.468 185 L N 1.200 122.626 121.223 0.338 0.000 2.156 185 L HA 0.143 4.483 4.340 -0.000 0.000 0.208 185 L C 0.986 178.079 176.870 0.372 0.000 1.095 185 L CA 1.145 56.179 54.840 0.323 0.000 0.770 185 L CB -0.288 41.963 42.059 0.320 0.000 0.914 185 L HN 0.843 nan 8.230 nan 0.000 0.439 186 G N -1.068 107.885 108.800 0.254 0.000 2.559 186 G HA2 0.513 4.473 3.960 -0.000 0.000 0.291 186 G HA3 0.513 4.473 3.960 -0.000 0.000 0.291 186 G C -1.706 173.173 174.900 -0.035 0.000 1.424 186 G CA -0.040 45.082 45.100 0.037 0.000 0.786 186 G HN -0.154 nan 8.290 nan 0.000 0.485 187 V N -2.346 117.527 119.914 -0.070 0.000 3.040 187 V HA 0.824 4.944 4.120 -0.000 0.000 0.312 187 V C -0.626 175.457 176.094 -0.019 0.000 1.115 187 V CA -1.213 61.045 62.300 -0.070 0.000 0.998 187 V CB 1.927 33.718 31.823 -0.054 0.000 1.042 187 V HN 0.758 nan 8.190 nan 0.000 0.433 188 I N 4.243 124.799 120.570 -0.022 0.000 2.371 188 I HA 0.506 4.676 4.170 -0.000 0.000 0.282 188 I C -1.038 175.122 176.117 0.072 0.000 1.031 188 I CA -0.260 61.057 61.300 0.028 0.000 1.180 188 I CB 1.235 39.233 38.000 -0.003 0.000 1.336 188 I HN 0.382 nan 8.210 nan 0.000 0.467 189 I N 4.697 125.370 120.570 0.172 0.000 2.436 189 I HA 0.358 4.528 4.170 -0.000 0.000 0.289 189 I C 0.977 177.202 176.117 0.179 0.000 1.010 189 I CA -0.552 60.825 61.300 0.128 0.000 1.098 189 I CB 1.253 39.266 38.000 0.022 0.000 1.266 189 I HN 0.815 nan 8.210 nan 0.000 0.434 190 G N 5.163 114.022 108.800 0.098 0.000 2.295 190 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.287 190 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.287 190 G C 0.511 175.464 174.900 0.089 0.000 1.055 190 G CA 0.740 45.891 45.100 0.085 0.000 0.922 190 G HN 0.901 nan 8.290 nan 0.000 0.503 191 D N -1.738 118.719 120.400 0.096 0.000 2.837 191 D HA -0.162 4.478 4.640 -0.000 0.000 0.230 191 D C 0.425 176.760 176.300 0.057 0.000 1.152 191 D CA 2.120 56.189 54.000 0.114 0.000 0.736 191 D CB -0.795 40.072 40.800 0.112 0.000 1.084 191 D HN 0.898 nan 8.370 nan 0.000 0.429 192 K N -0.075 120.347 120.400 0.036 0.000 2.468 192 K HA 0.531 4.851 4.320 -0.000 0.000 0.252 192 K C -0.166 176.327 176.600 -0.178 0.000 0.932 192 K CA -0.884 55.338 56.287 -0.108 0.000 0.794 192 K CB 1.717 34.108 32.500 -0.182 0.000 1.241 192 K HN 0.013 nan 8.250 nan 0.000 0.428 193 I N 2.846 123.240 120.570 -0.292 0.000 2.365 193 I HA 0.220 4.390 4.170 -0.000 0.000 0.291 193 I C -0.877 174.971 176.117 -0.449 0.000 1.004 193 I CA -0.564 60.558 61.300 -0.296 0.000 1.311 193 I CB 0.475 38.315 38.000 -0.267 0.000 1.401 193 I HN 0.468 nan 8.210 nan 0.000 0.491 194 Y N 5.860 126.032 120.300 -0.212 0.000 2.686 194 Y HA 0.362 4.912 4.550 0.000 0.000 0.331 194 Y C -0.547 175.264 175.900 -0.148 0.000 0.996 194 Y CA -0.640 57.389 58.100 -0.118 0.000 1.293 194 Y CB 0.509 38.934 38.460 -0.058 0.000 1.092 194 Y HN 0.377 nan 8.280 nan 0.000 0.524 195 Y N 2.360 122.734 120.300 0.124 0.000 2.377 195 Y HA 0.102 4.652 4.550 0.000 0.000 0.330 195 Y C 1.223 177.191 175.900 0.113 0.000 1.108 195 Y CA 0.465 58.627 58.100 0.104 0.000 1.308 195 Y CB 1.047 39.545 38.460 0.063 0.000 1.216 195 Y HN 0.628 nan 8.280 nan 0.000 0.518 196 Q N 0.795 120.766 119.800 0.285 0.000 2.471 196 Q HA 0.107 4.447 4.340 -0.000 0.000 0.259 196 Q C -0.058 176.038 176.000 0.161 0.000 0.850 196 Q CA 0.414 56.331 55.803 0.190 0.000 0.981 196 Q CB 1.122 29.951 28.738 0.151 0.000 1.180 196 Q HN 0.760 nan 8.270 nan 0.000 0.571 197 T N -1.164 113.500 114.554 0.183 0.000 2.916 197 T HA 0.684 5.034 4.350 -0.000 0.000 0.292 197 T C -0.690 174.093 174.700 0.138 0.000 1.055 197 T CA -0.918 61.266 62.100 0.140 0.000 1.009 197 T CB 2.543 71.485 68.868 0.124 0.000 1.118 197 T HN -0.065 nan 8.240 nan 0.000 0.497 198 R N 0.515 121.078 120.500 0.106 0.000 2.670 198 R HA 0.541 4.881 4.340 -0.000 0.000 0.289 198 R C -0.980 175.395 176.300 0.125 0.000 0.965 198 R CA -1.111 55.040 56.100 0.084 0.000 0.899 198 R CB 1.849 32.181 30.300 0.054 0.000 1.173 198 R HN 0.588 nan 8.270 nan 0.000 0.456 199 L N 2.481 123.769 121.223 0.109 0.000 2.500 199 L HA 0.047 4.387 4.340 -0.000 0.000 0.272 199 L C -0.003 176.968 176.870 0.169 0.000 1.149 199 L CA 0.616 55.543 54.840 0.146 0.000 0.897 199 L CB 0.246 42.293 42.059 -0.019 0.000 1.178 199 L HN 0.507 nan 8.230 nan 0.000 0.473 200 D N 4.565 125.082 120.400 0.195 0.000 3.168 200 D HA 0.217 4.857 4.640 -0.000 0.000 0.255 200 D C -0.596 175.783 176.300 0.130 0.000 1.314 200 D CA 0.068 54.155 54.000 0.144 0.000 0.900 200 D CB -0.023 40.853 40.800 0.126 0.000 1.072 200 D HN 0.348 nan 8.370 nan 0.000 0.487 201 K N -0.595 119.878 120.400 0.120 0.000 2.466 201 K HA 0.389 4.709 4.320 -0.000 0.000 0.260 201 K C -0.772 175.825 176.600 -0.006 0.000 1.011 201 K CA -1.012 55.307 56.287 0.054 0.000 0.871 201 K CB 1.768 34.302 32.500 0.057 0.000 1.404 201 K HN -0.204 nan 8.250 nan 0.000 0.450 202 V N 2.693 122.478 119.914 -0.214 0.000 2.508 202 V HA 0.190 4.310 4.120 -0.000 0.000 0.281 202 V C -0.101 175.892 176.094 -0.168 0.000 1.041 202 V CA -0.000 62.065 62.300 -0.391 0.000 1.016 202 V CB -0.208 31.092 31.823 -0.871 0.000 0.984 202 V HN 0.915 nan 8.190 nan 0.000 0.478 203 H N 0.687 119.713 119.070 -0.075 0.000 2.990 203 H HA 0.653 5.209 4.556 0.000 0.000 0.343 203 H C 0.583 175.916 175.328 0.007 0.000 1.270 203 H CA -0.166 55.884 56.048 0.003 0.000 1.118 203 H CB 0.884 30.635 29.762 -0.018 0.000 1.861 203 H HN 0.708 nan 8.280 nan 0.000 0.544 204 T N -2.275 112.397 114.554 0.196 0.000 12.930 204 T HA -0.409 3.941 4.350 -0.000 0.000 0.400 204 T C 1.608 176.325 174.700 0.027 0.000 1.463 204 T CA 2.877 65.047 62.100 0.116 0.000 2.252 204 T CB -2.385 66.594 68.868 0.186 0.000 2.673 204 T HN 0.834 nan 8.240 nan 0.000 0.523 205 T N 2.153 116.706 114.554 -0.000 0.000 2.665 205 T HA -0.113 4.237 4.350 -0.000 0.000 0.268 205 T C 2.139 176.805 174.700 -0.058 0.000 1.035 205 T CA 2.043 64.124 62.100 -0.032 0.000 1.151 205 T CB -0.436 68.410 68.868 -0.037 0.000 0.862 205 T HN 0.617 nan 8.240 nan 0.000 0.438 206 R N 1.047 121.480 120.500 -0.111 0.000 2.316 206 R HA 0.178 4.518 4.340 -0.000 0.000 0.202 206 R C 1.274 177.545 176.300 -0.048 0.000 1.029 206 R CA -0.073 55.960 56.100 -0.112 0.000 1.018 206 R CB -0.037 30.148 30.300 -0.191 0.000 0.888 206 R HN 0.165 nan 8.270 nan 0.000 0.471 207 S N 0.233 115.947 115.700 0.022 0.000 2.576 207 S HA 0.089 4.559 4.470 -0.000 0.000 0.276 207 S C 1.370 175.958 174.600 -0.020 0.000 1.339 207 S CA -0.609 57.694 58.200 0.172 0.000 1.039 207 S CB 1.382 64.724 63.200 0.236 0.000 0.902 207 S HN 0.132 nan 8.310 nan 0.000 0.516 208 V N 2.140 121.923 119.914 -0.218 0.000 3.471 208 V HA 0.406 4.526 4.120 -0.000 0.000 0.258 208 V C 0.303 176.097 176.094 -0.499 0.000 1.192 208 V CA 0.212 62.276 62.300 -0.393 0.000 1.116 208 V CB -0.954 30.589 31.823 -0.467 0.000 0.792 208 V HN 0.696 nan 8.190 nan 0.000 0.459 209 F N 3.001 122.775 119.950 -0.293 0.000 2.613 209 F HA 0.462 4.989 4.527 -0.000 0.000 0.341 209 F C 0.435 176.085 175.800 -0.251 0.000 1.288 209 F CA -0.418 57.378 58.000 -0.341 0.000 1.103 209 F CB -0.652 38.045 39.000 -0.504 0.000 1.423 209 F HN 0.094 nan 8.300 nan 0.000 0.651 210 D N 2.256 122.616 120.400 -0.066 0.000 2.233 210 D HA 0.300 4.940 4.640 -0.000 0.000 0.240 210 D C 0.373 176.651 176.300 -0.036 0.000 1.074 210 D CA -0.379 53.588 54.000 -0.054 0.000 0.838 210 D CB 1.680 42.449 40.800 -0.051 0.000 1.124 210 D HN 0.249 nan 8.370 nan 0.000 0.475 211 V N 1.168 121.063 119.914 -0.031 0.000 3.121 211 V HA 0.190 4.310 4.120 -0.000 0.000 0.344 211 V C 1.372 177.482 176.094 0.026 0.000 1.390 211 V CA -0.158 62.145 62.300 0.005 0.000 1.177 211 V CB -0.108 31.732 31.823 0.028 0.000 1.163 211 V HN 0.445 nan 8.190 nan 0.000 0.484 212 T N 1.623 116.184 114.554 0.012 0.000 2.788 212 T HA -0.135 4.215 4.350 -0.000 0.000 0.268 212 T C 1.295 176.006 174.700 0.018 0.000 1.044 212 T CA 2.532 64.641 62.100 0.017 0.000 1.139 212 T CB -0.431 68.441 68.868 0.006 0.000 0.867 212 T HN 0.744 nan 8.240 nan 0.000 0.454 213 N N 0.566 119.275 118.700 0.014 0.000 2.279 213 N HA 0.248 4.988 4.740 -0.000 0.000 0.226 213 N C -1.004 174.519 175.510 0.021 0.000 1.126 213 N CA -0.260 52.799 53.050 0.015 0.000 0.846 213 N CB 0.826 39.318 38.487 0.009 0.000 1.050 213 N HN 0.114 nan 8.380 nan 0.000 0.502 214 V N 1.096 121.028 119.914 0.030 0.000 2.370 214 V HA 0.132 4.252 4.120 -0.000 0.000 0.283 214 V C 0.148 176.268 176.094 0.043 0.000 1.023 214 V CA -0.404 61.919 62.300 0.039 0.000 0.857 214 V CB 1.616 33.468 31.823 0.049 0.000 0.985 214 V HN 0.131 nan 8.190 nan 0.000 0.443 215 D N 2.713 123.135 120.400 0.036 0.000 2.216 215 D HA 0.087 4.727 4.640 -0.000 0.000 0.208 215 D C 0.764 177.085 176.300 0.034 0.000 0.960 215 D CA 0.952 54.971 54.000 0.032 0.000 0.861 215 D CB 0.565 41.380 40.800 0.025 0.000 0.985 215 D HN 0.472 nan 8.370 nan 0.000 0.493 216 K N 0.487 120.909 120.400 0.037 0.000 2.535 216 K HA 0.346 4.666 4.320 -0.000 0.000 0.250 216 K C -1.142 175.486 176.600 0.046 0.000 0.948 216 K CA -0.491 55.818 56.287 0.037 0.000 0.796 216 K CB 1.572 34.090 32.500 0.030 0.000 1.216 216 K HN -0.144 nan 8.250 nan 0.000 0.432 217 L N 4.609 125.865 121.223 0.054 0.000 2.395 217 L HA 0.374 4.714 4.340 -0.000 0.000 0.269 217 L C -1.917 174.985 176.870 0.053 0.000 1.133 217 L CA -2.012 52.867 54.840 0.066 0.000 0.812 217 L CB 0.588 42.704 42.059 0.095 0.000 1.125 217 L HN 0.547 nan 8.230 nan 0.000 0.452 218 P HA 0.080 nan 4.420 nan 0.000 0.268 218 P C -0.890 176.441 177.300 0.052 0.000 1.205 218 P CA -0.301 62.830 63.100 0.052 0.000 0.771 218 P CB 0.631 32.364 31.700 0.054 0.000 0.858 219 A N 2.929 125.780 122.820 0.051 0.000 2.409 219 A HA 0.434 4.754 4.320 -0.000 0.000 0.267 219 A C -0.305 177.312 177.584 0.054 0.000 1.127 219 A CA -0.072 51.995 52.037 0.048 0.000 0.795 219 A CB -0.116 18.913 19.000 0.049 0.000 1.061 219 A HN 0.376 nan 8.150 nan 0.000 0.502 220 V N 4.141 124.086 119.914 0.052 0.000 2.577 220 V HA 0.324 4.444 4.120 -0.000 0.000 0.303 220 V C -0.910 175.214 176.094 0.050 0.000 1.042 220 V CA -0.859 61.477 62.300 0.060 0.000 0.872 220 V CB 1.847 33.713 31.823 0.073 0.000 0.998 220 V HN 0.917 nan 8.190 nan 0.000 0.423 221 D N 3.463 123.892 120.400 0.048 0.000 2.268 221 D HA 0.638 5.278 4.640 -0.000 0.000 0.249 221 D C -0.431 175.896 176.300 0.044 0.000 1.008 221 D CA -0.191 53.828 54.000 0.032 0.000 0.939 221 D CB 2.394 43.201 40.800 0.011 0.000 1.170 221 D HN 0.356 nan 8.370 nan 0.000 0.468 222 I N 1.751 122.343 120.570 0.037 0.000 2.410 222 I HA 0.330 4.500 4.170 -0.000 0.000 0.286 222 I C -0.328 175.820 176.117 0.052 0.000 1.009 222 I CA -0.535 60.799 61.300 0.058 0.000 1.111 222 I CB 1.252 39.292 38.000 0.066 0.000 1.262 222 I HN 0.058 nan 8.210 nan 0.000 0.443 223 I N 6.184 126.788 120.570 0.057 0.000 2.339 223 I HA 0.254 4.424 4.170 -0.000 0.000 0.290 223 I C -0.535 175.689 176.117 0.179 0.000 0.994 223 I CA -0.786 60.536 61.300 0.037 0.000 1.191 223 I CB 1.301 39.146 38.000 -0.257 0.000 1.343 223 I HN 0.434 nan 8.210 nan 0.000 0.458 224 Y N 4.656 125.010 120.300 0.091 0.000 2.336 224 Y HA 0.454 5.003 4.550 -0.000 0.000 0.331 224 Y C 0.769 176.817 175.900 0.248 0.000 1.211 224 Y CA -0.092 58.087 58.100 0.132 0.000 1.346 224 Y CB 1.330 39.884 38.460 0.157 0.000 1.271 224 Y HN 0.552 nan 8.280 nan 0.000 0.538 225 G N 5.169 113.798 108.800 -0.285 0.000 2.335 225 G HA2 0.500 4.460 3.960 -0.000 0.000 0.316 225 G HA3 0.500 4.460 3.960 -0.000 0.000 0.316 225 G C -1.958 172.957 174.900 0.025 0.000 1.129 225 G CA -0.361 44.679 45.100 -0.100 0.000 0.899 225 G HN 0.752 nan 8.290 nan 0.000 0.448 226 Y N -1.358 118.961 120.300 0.031 0.000 2.788 226 Y HA 0.524 5.074 4.550 -0.000 0.000 0.335 226 Y C -0.268 175.670 175.900 0.063 0.000 1.287 226 Y CA -1.593 56.543 58.100 0.060 0.000 1.068 226 Y CB 0.694 39.250 38.460 0.161 0.000 1.340 226 Y HN 0.441 nan 8.280 nan 0.000 0.449 227 Q N 1.697 121.625 119.800 0.214 0.000 2.300 227 Q HA 0.126 4.466 4.340 -0.000 0.000 0.280 227 Q C -0.745 175.308 176.000 0.088 0.000 1.033 227 Q CA 1.015 56.882 55.803 0.107 0.000 0.903 227 Q CB 0.119 28.930 28.738 0.121 0.000 1.195 227 Q HN 0.721 nan 8.270 nan 0.000 0.386 228 D N 1.328 121.722 120.400 -0.010 0.000 2.870 228 D HA -0.140 4.500 4.640 -0.000 0.000 0.228 228 D C -0.759 175.453 176.300 -0.147 0.000 1.147 228 D CA 1.040 55.026 54.000 -0.024 0.000 0.757 228 D CB -0.940 39.898 40.800 0.064 0.000 1.091 228 D HN 0.729 nan 8.370 nan 0.000 0.429 229 D N 0.506 120.661 120.400 -0.408 0.000 2.417 229 D HA 0.175 4.815 4.640 -0.000 0.000 0.250 229 D C -2.153 173.952 176.300 -0.325 0.000 1.166 229 D CA -1.027 52.555 54.000 -0.696 0.000 0.881 229 D CB 0.595 40.882 40.800 -0.854 0.000 1.164 229 D HN 0.085 nan 8.370 nan 0.000 0.467 230 P HA 0.055 nan 4.420 nan 0.000 0.271 230 P C 0.332 177.456 177.300 -0.293 0.000 1.216 230 P CA -0.187 62.632 63.100 -0.468 0.000 0.776 230 P CB 1.229 32.244 31.700 -1.141 0.000 0.881 231 E N 2.138 122.243 120.200 -0.158 0.000 2.299 231 E HA -0.150 4.200 4.350 -0.000 0.000 0.193 231 E C 1.191 177.882 176.600 0.151 0.000 0.998 231 E CA 0.471 56.907 56.400 0.060 0.000 0.851 231 E CB -0.275 29.436 29.700 0.018 0.000 0.795 231 E HN 0.540 nan 8.360 nan 0.000 0.492 232 Y N -1.213 119.166 120.300 0.131 0.000 2.574 232 Y HA -0.012 4.538 4.550 -0.000 0.000 0.294 232 Y C 1.806 177.760 175.900 0.089 0.000 1.142 232 Y CA 0.297 58.458 58.100 0.102 0.000 1.314 232 Y CB -0.358 38.144 38.460 0.070 0.000 0.991 232 Y HN 0.005 nan 8.280 nan 0.000 0.555 233 M N -0.454 119.162 119.600 0.026 0.000 2.254 233 M HA -0.119 4.361 4.480 -0.000 0.000 0.265 233 M C 1.426 177.673 176.300 -0.087 0.000 1.066 233 M CA 1.366 56.639 55.300 -0.046 0.000 1.123 233 M CB -1.241 31.217 32.600 -0.236 0.000 1.388 233 M HN 0.438 nan 8.290 nan 0.000 0.425 234 Y N 0.784 121.105 120.300 0.035 0.000 2.263 234 Y HA -0.155 4.395 4.550 -0.000 0.000 0.292 234 Y C 2.220 178.157 175.900 0.062 0.000 1.130 234 Y CA 0.849 58.969 58.100 0.034 0.000 1.179 234 Y CB -0.574 37.880 38.460 -0.011 0.000 0.998 234 Y HN 0.269 nan 8.280 nan 0.000 0.532 235 D N -0.029 120.511 120.400 0.235 0.000 2.144 235 D HA -0.148 4.492 4.640 -0.000 0.000 0.199 235 D C 2.224 178.623 176.300 0.165 0.000 0.984 235 D CA 1.349 55.455 54.000 0.177 0.000 0.834 235 D CB -0.395 40.512 40.800 0.177 0.000 0.955 235 D HN 0.354 nan 8.370 nan 0.000 0.465 236 A N 0.434 123.362 122.820 0.180 0.000 1.969 236 A HA -0.093 4.226 4.320 -0.000 0.000 0.218 236 A C 2.419 180.146 177.584 0.238 0.000 1.169 236 A CA 1.399 53.562 52.037 0.210 0.000 0.635 236 A CB -0.285 18.814 19.000 0.164 0.000 0.810 236 A HN 0.131 nan 8.150 nan 0.000 0.445 237 S N -0.148 115.640 115.700 0.146 0.000 2.371 237 S HA -0.029 4.441 4.470 -0.000 0.000 0.224 237 S C 1.769 176.456 174.600 0.145 0.000 1.029 237 S CA 1.254 59.529 58.200 0.125 0.000 0.978 237 S CB -0.408 62.838 63.200 0.077 0.000 0.833 237 S HN 0.553 nan 8.310 nan 0.000 0.466 238 I N 1.600 122.250 120.570 0.134 0.000 2.315 238 I HA -0.174 3.996 4.170 -0.000 0.000 0.248 238 I C 2.505 178.670 176.117 0.079 0.000 1.117 238 I CA 1.098 62.459 61.300 0.101 0.000 1.404 238 I CB -0.249 37.805 38.000 0.090 0.000 1.071 238 I HN 0.230 nan 8.210 nan 0.000 0.419 239 K N 0.669 121.119 120.400 0.083 0.000 2.057 239 K HA -0.211 4.109 4.320 -0.000 0.000 0.207 239 K C 1.585 178.115 176.600 -0.117 0.000 1.049 239 K CA 1.699 57.975 56.287 -0.019 0.000 0.931 239 K CB -0.087 32.393 32.500 -0.034 0.000 0.714 239 K HN 0.396 nan 8.250 nan 0.000 0.440 240 H N -1.098 117.993 119.070 0.035 0.000 2.533 240 H HA 0.209 4.765 4.556 -0.000 0.000 0.271 240 H C 0.458 175.804 175.328 0.030 0.000 1.000 240 H CA 0.584 56.650 56.048 0.030 0.000 1.149 240 H CB 0.660 30.439 29.762 0.028 0.000 1.375 240 H HN 0.484 nan 8.280 nan 0.000 0.582 241 G N 1.409 110.271 108.800 0.103 0.000 2.338 241 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.296 241 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.296 241 G C 0.370 175.319 174.900 0.082 0.000 1.040 241 G CA 0.294 45.439 45.100 0.075 0.000 1.004 241 G HN 0.494 nan 8.290 nan 0.000 0.509 242 V N -2.737 117.231 119.914 0.091 0.000 2.924 242 V HA 0.607 4.727 4.120 -0.000 0.000 0.305 242 V C 1.312 177.448 176.094 0.070 0.000 1.073 242 V CA -0.160 62.187 62.300 0.079 0.000 1.098 242 V CB 1.411 33.280 31.823 0.077 0.000 1.000 242 V HN 0.131 nan 8.190 nan 0.000 0.484 243 K N 2.552 122.991 120.400 0.066 0.000 2.314 243 K HA 0.323 4.643 4.320 -0.000 0.000 0.198 243 K C 0.664 177.307 176.600 0.071 0.000 1.045 243 K CA 1.030 57.356 56.287 0.065 0.000 0.988 243 K CB 0.501 33.038 32.500 0.062 0.000 0.783 243 K HN 1.003 nan 8.250 nan 0.000 0.484 244 G N 0.496 109.342 108.800 0.076 0.000 2.696 244 G HA2 0.668 4.628 3.960 -0.000 0.000 0.295 244 G HA3 0.668 4.628 3.960 -0.000 0.000 0.295 244 G C -1.376 173.575 174.900 0.086 0.000 1.398 244 G CA -0.609 44.541 45.100 0.084 0.000 0.920 244 G HN -0.006 nan 8.290 nan 0.000 0.492 245 I N 0.953 121.579 120.570 0.094 0.000 2.512 245 I HA 0.310 4.480 4.170 -0.000 0.000 0.287 245 I C -0.632 175.555 176.117 0.116 0.000 1.069 245 I CA -0.980 60.383 61.300 0.105 0.000 1.056 245 I CB 2.476 40.558 38.000 0.135 0.000 1.229 245 I HN 0.140 nan 8.210 nan 0.000 0.429 246 V N 6.363 126.347 119.914 0.116 0.000 2.370 246 V HA 0.201 4.321 4.120 -0.000 0.000 0.279 246 V C -0.816 175.377 176.094 0.166 0.000 1.029 246 V CA -0.585 61.788 62.300 0.122 0.000 0.870 246 V CB 1.370 33.258 31.823 0.108 0.000 0.984 246 V HN 0.484 nan 8.190 nan 0.000 0.451 247 Y N 5.036 125.357 120.300 0.034 0.000 2.454 247 Y HA 0.608 5.158 4.550 -0.000 0.000 0.345 247 Y C 0.553 176.451 175.900 -0.002 0.000 0.970 247 Y CA -1.318 56.805 58.100 0.038 0.000 1.204 247 Y CB 0.909 39.410 38.460 0.067 0.000 1.122 247 Y HN 0.680 nan 8.280 nan 0.000 0.514 248 A N 6.028 128.615 122.820 -0.389 0.000 2.981 248 A HA 0.432 4.752 4.320 -0.000 0.000 0.280 248 A C 0.897 177.916 177.584 -0.941 0.000 1.743 248 A CA 0.243 51.994 52.037 -0.478 0.000 1.430 248 A CB -1.274 17.596 19.000 -0.216 0.000 1.085 248 A HN 0.995 nan 8.150 nan 0.000 0.597 249 G N 1.197 109.373 108.800 -1.040 0.000 2.569 249 G HA2 0.427 4.387 3.960 -0.000 0.000 0.249 249 G HA3 0.427 4.387 3.960 -0.000 0.000 0.249 249 G C 0.203 174.833 174.900 -0.451 0.000 1.216 249 G CA -0.704 43.800 45.100 -0.994 0.000 0.845 249 G HN 0.639 nan 8.290 nan 0.000 0.568 250 M N 2.125 121.577 119.600 -0.247 0.000 2.227 250 M HA 0.318 4.798 4.480 -0.000 0.000 0.349 250 M C 1.351 177.607 176.300 -0.073 0.000 1.443 250 M CA 1.332 56.557 55.300 -0.125 0.000 1.110 250 M CB 0.374 32.954 32.600 -0.033 0.000 1.773 250 M HN 1.096 nan 8.290 nan 0.000 0.463 251 G N 2.861 111.619 108.800 -0.071 0.000 2.561 251 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.289 251 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.289 251 G C 0.208 175.083 174.900 -0.043 0.000 1.169 251 G CA 0.018 45.093 45.100 -0.041 0.000 0.980 251 G HN 1.036 nan 8.290 nan 0.000 0.550 252 A N 1.024 123.833 122.820 -0.018 0.000 3.117 252 A HA 0.631 4.951 4.320 -0.000 0.000 0.255 252 A C 1.985 179.571 177.584 0.003 0.000 1.583 252 A CA 1.444 53.476 52.037 -0.008 0.000 1.234 252 A CB -1.339 17.664 19.000 0.005 0.000 1.076 252 A HN 2.823 nan 8.150 nan 0.000 0.653 253 G N 0.038 108.827 108.800 -0.018 0.000 2.198 253 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.260 253 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.260 253 G C 0.318 175.315 174.900 0.162 0.000 1.025 253 G CA 0.385 45.505 45.100 0.033 0.000 0.769 253 G HN 0.781 nan 8.290 nan 0.000 0.507 254 S N -0.472 115.292 115.700 0.106 0.000 2.549 254 S HA 0.482 4.952 4.470 -0.000 0.000 0.283 254 S C 0.777 175.496 174.600 0.198 0.000 1.320 254 S CA 0.051 58.316 58.200 0.108 0.000 1.058 254 S CB 1.791 65.019 63.200 0.047 0.000 0.882 254 S HN 1.486 nan 8.310 nan 0.000 0.498 255 V N 1.394 121.357 119.914 0.081 0.000 2.612 255 V HA 0.783 4.903 4.120 -0.000 0.000 0.301 255 V C 0.409 176.475 176.094 -0.048 0.000 1.046 255 V CA -0.993 61.284 62.300 -0.038 0.000 0.946 255 V CB 1.304 32.984 31.823 -0.239 0.000 1.003 255 V HN 0.876 nan 8.190 nan 0.000 0.459 256 S N 2.997 118.655 115.700 -0.068 0.000 2.686 256 S HA 0.336 4.806 4.470 -0.000 0.000 0.270 256 S C 0.982 175.517 174.600 -0.107 0.000 1.194 256 S CA -0.069 58.089 58.200 -0.070 0.000 0.990 256 S CB 0.887 64.045 63.200 -0.069 0.000 1.029 256 S HN 1.026 nan 8.310 nan 0.000 0.560 257 K N 0.279 120.626 120.400 -0.087 0.000 2.211 257 K HA -0.036 4.284 4.320 -0.000 0.000 0.203 257 K C 1.905 178.433 176.600 -0.120 0.000 1.050 257 K CA 0.861 57.092 56.287 -0.093 0.000 0.945 257 K CB -0.222 32.239 32.500 -0.064 0.000 0.732 257 K HN 0.517 nan 8.250 nan 0.000 0.451 258 R N 0.561 120.988 120.500 -0.122 0.000 2.100 258 R HA 0.046 4.386 4.340 -0.000 0.000 0.220 258 R C 2.615 178.777 176.300 -0.230 0.000 1.091 258 R CA 1.073 57.092 56.100 -0.135 0.000 0.986 258 R CB -0.301 29.940 30.300 -0.099 0.000 0.888 258 R HN 0.430 nan 8.270 nan 0.000 0.444 259 G N 0.778 109.425 108.800 -0.255 0.000 2.421 259 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.217 259 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.217 259 G C 1.097 175.644 174.900 -0.589 0.000 1.143 259 G CA 0.535 45.366 45.100 -0.449 0.000 0.784 259 G HN 0.203 nan 8.290 nan 0.000 0.541 260 D N 1.121 121.297 120.400 -0.373 0.000 2.117 260 D HA -0.031 4.609 4.640 -0.000 0.000 0.198 260 D C 2.752 178.872 176.300 -0.300 0.000 0.982 260 D CA 1.155 54.972 54.000 -0.305 0.000 0.828 260 D CB -0.119 40.566 40.800 -0.192 0.000 0.967 260 D HN 0.225 nan 8.370 nan 0.000 0.464 261 A N 0.380 123.038 122.820 -0.271 0.000 1.930 261 A HA 0.019 4.339 4.320 -0.000 0.000 0.217 261 A C 2.349 179.759 177.584 -0.290 0.000 1.175 261 A CA 1.920 53.826 52.037 -0.219 0.000 0.627 261 A CB -0.924 17.985 19.000 -0.152 0.000 0.815 261 A HN 0.352 nan 8.150 nan 0.000 0.443 262 G N -0.206 108.289 108.800 -0.508 0.000 2.403 262 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.216 262 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.216 262 G C 1.506 176.001 174.900 -0.675 0.000 1.154 262 G CA 1.012 45.682 45.100 -0.718 0.000 0.784 262 G HN 0.463 nan 8.290 nan 0.000 0.538 263 I N -0.027 120.123 120.570 -0.701 0.000 2.286 263 I HA -0.072 4.098 4.170 -0.000 0.000 0.245 263 I C 2.967 178.969 176.117 -0.190 0.000 1.104 263 I CA 0.674 61.754 61.300 -0.365 0.000 1.397 263 I CB -0.137 37.654 38.000 -0.349 0.000 1.072 263 I HN 0.068 nan 8.210 nan 0.000 0.417 264 R N 0.636 121.021 120.500 -0.191 0.000 2.148 264 R HA -0.165 4.175 4.340 -0.000 0.000 0.227 264 R C 2.235 178.486 176.300 -0.082 0.000 1.103 264 R CA 0.943 56.974 56.100 -0.116 0.000 0.983 264 R CB -0.217 30.017 30.300 -0.110 0.000 0.874 264 R HN 0.305 nan 8.270 nan 0.000 0.451 265 K N 0.627 120.971 120.400 -0.093 0.000 2.155 265 K HA -0.035 4.285 4.320 -0.000 0.000 0.203 265 K C 1.958 178.550 176.600 -0.014 0.000 1.052 265 K CA 1.062 57.321 56.287 -0.047 0.000 0.948 265 K CB 0.057 32.532 32.500 -0.042 0.000 0.728 265 K HN 0.127 nan 8.250 nan 0.000 0.448 266 A N 1.221 124.035 122.820 -0.010 0.000 1.929 266 A HA -0.117 4.203 4.320 -0.000 0.000 0.216 266 A C 1.715 179.310 177.584 0.018 0.000 1.176 266 A CA 1.236 53.292 52.037 0.032 0.000 0.628 266 A CB -0.303 18.741 19.000 0.074 0.000 0.816 266 A HN 0.384 nan 8.150 nan 0.000 0.444 267 E N 0.446 120.642 120.200 -0.006 0.000 2.204 267 E HA -0.132 4.218 4.350 -0.000 0.000 0.194 267 E C 2.183 178.782 176.600 -0.002 0.000 0.989 267 E CA 1.242 57.639 56.400 -0.005 0.000 0.824 267 E CB -0.141 29.546 29.700 -0.022 0.000 0.756 267 E HN 0.794 nan 8.360 nan 0.000 0.477 268 S N 0.594 116.290 115.700 -0.006 0.000 2.453 268 S HA -0.030 4.440 4.470 -0.000 0.000 0.231 268 S C 1.645 176.249 174.600 0.006 0.000 1.005 268 S CA 0.643 58.841 58.200 -0.003 0.000 0.949 268 S CB 0.080 63.275 63.200 -0.009 0.000 0.774 268 S HN -0.048 nan 8.310 nan 0.000 0.510 269 K N 0.942 121.350 120.400 0.014 0.000 2.387 269 K HA 0.408 4.728 4.320 -0.000 0.000 0.198 269 K C 1.163 177.778 176.600 0.026 0.000 1.022 269 K CA 0.461 56.761 56.287 0.021 0.000 1.128 269 K CB -0.027 32.490 32.500 0.028 0.000 0.853 269 K HN 0.490 nan 8.250 nan 0.000 0.523 270 G N 0.743 109.557 108.800 0.024 0.000 2.157 270 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.248 270 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.248 270 G C 0.043 174.966 174.900 0.037 0.000 0.979 270 G CA -0.117 45.000 45.100 0.028 0.000 0.650 270 G HN 0.264 nan 8.290 nan 0.000 0.529 271 I N 1.600 122.194 120.570 0.040 0.000 2.396 271 I HA 0.287 4.457 4.170 -0.000 0.000 0.289 271 I C 0.872 177.018 176.117 0.047 0.000 1.056 271 I CA -0.726 60.604 61.300 0.051 0.000 1.365 271 I CB 1.366 39.403 38.000 0.063 0.000 1.407 271 I HN -0.126 nan 8.210 nan 0.000 0.509 272 V N 7.951 127.898 119.914 0.055 0.000 2.470 272 V HA 0.123 4.243 4.120 -0.000 0.000 0.276 272 V C 0.300 176.423 176.094 0.049 0.000 1.040 272 V CA -0.333 61.998 62.300 0.051 0.000 1.008 272 V CB 1.070 32.936 31.823 0.072 0.000 0.990 272 V HN 0.399 nan 8.190 nan 0.000 0.477 273 V N 6.029 125.958 119.914 0.025 0.000 2.459 273 V HA 0.485 4.605 4.120 -0.000 0.000 0.295 273 V C -0.118 175.961 176.094 -0.024 0.000 1.029 273 V CA -0.585 61.731 62.300 0.027 0.000 0.874 273 V CB 1.916 33.756 31.823 0.029 0.000 0.985 273 V HN 0.583 nan 8.190 nan 0.000 0.438 274 V N 5.400 125.295 119.914 -0.033 0.000 2.409 274 V HA 0.458 4.578 4.120 -0.000 0.000 0.291 274 V C 0.155 176.226 176.094 -0.039 0.000 1.020 274 V CA -0.824 61.382 62.300 -0.158 0.000 0.848 274 V CB 1.723 33.323 31.823 -0.372 0.000 0.990 274 V HN 0.795 nan 8.190 nan 0.000 0.430 275 R N 2.744 123.228 120.500 -0.026 0.000 2.220 275 R HA 0.448 4.788 4.340 -0.000 0.000 0.340 275 R C 0.280 176.584 176.300 0.007 0.000 1.076 275 R CA 0.041 56.203 56.100 0.103 0.000 0.920 275 R CB 1.171 31.555 30.300 0.141 0.000 1.062 275 R HN 0.734 nan 8.270 nan 0.000 0.469 276 S N 1.229 116.918 115.700 -0.018 0.000 2.623 276 S HA 0.462 4.932 4.470 -0.000 0.000 0.287 276 S C -0.384 174.141 174.600 -0.125 0.000 1.123 276 S CA -0.515 57.654 58.200 -0.051 0.000 1.016 276 S CB 1.514 64.701 63.200 -0.022 0.000 1.233 276 S HN 0.452 nan 8.310 nan 0.000 0.512 277 S N -0.868 114.765 115.700 -0.112 0.000 2.536 277 S HA 0.422 4.892 4.470 -0.000 0.000 0.287 277 S C 0.414 174.925 174.600 -0.148 0.000 1.101 277 S CA -0.788 57.325 58.200 -0.145 0.000 0.950 277 S CB 1.124 64.278 63.200 -0.076 0.000 1.056 277 S HN 0.734 nan 8.310 nan 0.000 0.481 278 R N 1.851 122.222 120.500 -0.216 0.000 2.297 278 R HA 0.063 4.403 4.340 -0.000 0.000 0.197 278 R C 1.481 177.752 176.300 -0.049 0.000 0.943 278 R CA 1.223 57.224 56.100 -0.166 0.000 1.038 278 R CB -1.015 29.034 30.300 -0.417 0.000 0.957 278 R HN 0.672 nan 8.270 nan 0.000 0.484 279 T N -2.702 111.818 114.554 -0.057 0.000 2.708 279 T HA 0.042 4.392 4.350 -0.000 0.000 0.266 279 T C 1.764 176.457 174.700 -0.011 0.000 1.037 279 T CA 1.420 63.504 62.100 -0.027 0.000 1.146 279 T CB -0.243 68.607 68.868 -0.030 0.000 0.865 279 T HN 0.497 nan 8.240 nan 0.000 0.435 280 G N 0.295 109.088 108.800 -0.012 0.000 2.480 280 G HA2 0.044 4.004 3.960 -0.000 0.000 0.193 280 G HA3 0.044 4.004 3.960 -0.000 0.000 0.193 280 G C 0.312 175.206 174.900 -0.009 0.000 1.004 280 G CA 0.362 45.458 45.100 -0.007 0.000 0.696 280 G HN 1.588 nan 8.290 nan 0.000 0.478 281 S N -1.237 114.456 115.700 -0.012 0.000 2.661 281 S HA 0.920 5.390 4.470 -0.000 0.000 0.268 281 S C 0.273 174.867 174.600 -0.009 0.000 1.162 281 S CA 0.632 58.825 58.200 -0.012 0.000 0.817 281 S CB 1.607 64.791 63.200 -0.027 0.000 1.141 281 S HN 2.473 nan 8.310 nan 0.000 0.477 282 G N -0.127 108.668 108.800 -0.007 0.000 2.712 282 G HA2 0.112 4.072 3.960 -0.000 0.000 0.683 282 G HA3 0.112 4.072 3.960 -0.000 0.000 0.683 282 G C -1.139 173.774 174.900 0.021 0.000 1.320 282 G CA -0.500 44.599 45.100 -0.000 0.000 0.847 282 G HN 1.069 nan 8.290 nan 0.000 0.553 283 I N 0.344 120.931 120.570 0.028 0.000 2.365 283 I HA 0.371 4.540 4.170 -0.000 0.000 0.291 283 I C 0.860 177.004 176.117 0.044 0.000 1.004 283 I CA -0.611 60.721 61.300 0.053 0.000 1.311 283 I CB 1.212 39.248 38.000 0.060 0.000 1.401 283 I HN 0.350 nan 8.210 nan 0.000 0.491 284 V N 9.033 128.980 119.914 0.054 0.000 2.334 284 V HA 0.238 4.358 4.120 -0.000 0.000 0.267 284 V C -1.903 174.230 176.094 0.066 0.000 1.040 284 V CA -1.376 60.949 62.300 0.041 0.000 0.866 284 V CB 1.007 32.843 31.823 0.022 0.000 1.019 284 V HN 0.611 nan 8.190 nan 0.000 0.468 285 P HA 0.362 nan 4.420 nan 0.000 0.277 285 P C -2.786 174.551 177.300 0.061 0.000 1.240 285 P CA -2.090 61.049 63.100 0.066 0.000 0.798 285 P CB 0.337 32.061 31.700 0.040 0.000 0.979 286 P HA 0.199 nan 4.420 nan 0.000 0.268 286 P C -0.679 176.639 177.300 0.031 0.000 1.204 286 P CA 0.696 63.832 63.100 0.060 0.000 0.768 286 P CB 0.195 31.936 31.700 0.068 0.000 0.842 287 D N 1.559 121.971 120.400 0.020 0.000 2.736 287 D HA 0.376 5.016 4.640 -0.000 0.000 0.243 287 D C 0.465 176.765 176.300 0.001 0.000 1.304 287 D CA -0.664 53.341 54.000 0.008 0.000 0.934 287 D CB 1.454 42.258 40.800 0.006 0.000 1.382 287 D HN 0.177 nan 8.370 nan 0.000 0.571 288 A N 2.458 125.277 122.820 -0.001 0.000 2.119 288 A HA 0.174 4.494 4.320 -0.000 0.000 0.217 288 A C 1.805 179.381 177.584 -0.014 0.000 1.153 288 A CA 1.295 53.328 52.037 -0.006 0.000 0.692 288 A CB -0.174 18.823 19.000 -0.004 0.000 0.799 288 A HN 0.558 nan 8.150 nan 0.000 0.458 289 G N -1.306 107.485 108.800 -0.014 0.000 2.813 289 G HA2 0.220 4.180 3.960 -0.000 0.000 0.209 289 G HA3 0.220 4.180 3.960 -0.000 0.000 0.209 289 G C 0.575 175.457 174.900 -0.029 0.000 1.150 289 G CA -0.039 45.049 45.100 -0.020 0.000 0.785 289 G HN 0.573 nan 8.290 nan 0.000 0.535 290 Q N 0.329 120.112 119.800 -0.029 0.000 2.377 290 Q HA 0.353 4.693 4.340 -0.000 0.000 0.271 290 Q C -2.568 173.402 176.000 -0.050 0.000 1.077 290 Q CA -2.069 53.708 55.803 -0.044 0.000 0.820 290 Q CB 2.877 31.596 28.738 -0.032 0.000 1.347 290 Q HN 0.051 nan 8.270 nan 0.000 0.444 291 P HA 0.304 nan 4.420 nan 0.000 0.276 291 P C 0.011 177.269 177.300 -0.069 0.000 1.261 291 P CA 0.236 63.291 63.100 -0.075 0.000 0.800 291 P CB 0.589 32.226 31.700 -0.106 0.000 1.066 292 G N -0.809 107.956 108.800 -0.058 0.000 2.781 292 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.683 292 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.683 292 G C -0.818 174.050 174.900 -0.054 0.000 1.390 292 G CA -0.624 44.445 45.100 -0.052 0.000 0.850 292 G HN 0.542 nan 8.290 nan 0.000 0.557 293 L N -0.538 120.634 121.223 -0.084 0.000 2.454 293 L HA 0.724 5.064 4.340 -0.000 0.000 0.256 293 L C 1.214 177.986 176.870 -0.164 0.000 1.136 293 L CA -0.950 53.815 54.840 -0.125 0.000 0.804 293 L CB 1.264 43.208 42.059 -0.191 0.000 1.181 293 L HN 0.927 nan 8.230 nan 0.000 0.469 294 V N -1.775 118.034 119.914 -0.176 0.000 2.547 294 V HA 0.590 4.710 4.120 -0.000 0.000 0.299 294 V C 0.523 176.446 176.094 -0.284 0.000 1.040 294 V CA -0.455 61.756 62.300 -0.149 0.000 0.913 294 V CB 1.280 33.095 31.823 -0.013 0.000 0.992 294 V HN 0.849 nan 8.190 nan 0.000 0.449 295 A N 1.699 124.407 122.820 -0.186 0.000 2.238 295 A HA 0.168 4.488 4.320 -0.000 0.000 0.208 295 A C 1.136 178.813 177.584 0.153 0.000 1.177 295 A CA 0.807 52.798 52.037 -0.076 0.000 0.804 295 A CB -0.955 18.051 19.000 0.010 0.000 0.823 295 A HN 1.347 nan 8.150 nan 0.000 0.482 296 D N -0.775 119.680 120.400 0.092 0.000 3.955 296 D HA -0.267 4.373 4.640 -0.000 0.000 0.142 296 D C 1.172 177.558 176.300 0.144 0.000 0.877 296 D CA 2.763 56.864 54.000 0.169 0.000 1.100 296 D CB -1.254 39.678 40.800 0.220 0.000 0.533 296 D HN 0.674 nan 8.370 nan 0.000 0.546 297 S N 0.190 115.986 115.700 0.160 0.000 2.540 297 S HA 0.354 4.824 4.470 -0.000 0.000 0.218 297 S C 1.014 175.678 174.600 0.106 0.000 0.977 297 S CA -0.351 57.923 58.200 0.124 0.000 0.918 297 S CB -0.019 63.265 63.200 0.141 0.000 0.806 297 S HN 0.355 nan 8.310 nan 0.000 0.496 298 L N 3.650 124.942 121.223 0.113 0.000 2.410 298 L HA 0.290 4.630 4.340 -0.000 0.000 0.273 298 L C 0.940 177.837 176.870 0.044 0.000 1.152 298 L CA -0.467 54.403 54.840 0.051 0.000 0.855 298 L CB 0.774 42.886 42.059 0.087 0.000 1.129 298 L HN 0.364 nan 8.230 nan 0.000 0.463 299 S N 3.037 118.733 115.700 -0.005 0.000 2.600 299 S HA 0.233 4.703 4.470 -0.000 0.000 0.265 299 S C -1.828 172.786 174.600 0.022 0.000 1.325 299 S CA -1.115 57.086 58.200 0.003 0.000 1.002 299 S CB 0.795 63.990 63.200 -0.009 0.000 0.921 299 S HN 0.413 nan 8.310 nan 0.000 0.554 300 P HA -0.090 nan 4.420 nan 0.000 0.216 300 P C 1.565 178.899 177.300 0.057 0.000 1.153 300 P CA 2.039 65.164 63.100 0.041 0.000 0.858 300 P CB -0.282 31.440 31.700 0.036 0.000 0.789 301 A N -0.110 122.736 122.820 0.042 0.000 1.873 301 A HA -0.201 4.119 4.320 -0.000 0.000 0.215 301 A C 2.086 179.701 177.584 0.051 0.000 1.186 301 A CA 1.730 53.794 52.037 0.045 0.000 0.616 301 A CB -0.969 18.052 19.000 0.035 0.000 0.823 301 A HN 0.154 nan 8.150 nan 0.000 0.442 302 K N -0.116 120.283 120.400 -0.001 0.000 2.167 302 K HA 0.007 4.327 4.320 -0.000 0.000 0.203 302 K C 2.233 178.864 176.600 0.052 0.000 1.052 302 K CA 1.167 57.417 56.287 -0.061 0.000 0.956 302 K CB -0.107 32.132 32.500 -0.435 0.000 0.735 302 K HN 0.390 nan 8.250 nan 0.000 0.451 303 S N 1.197 116.963 115.700 0.110 0.000 2.382 303 S HA -0.143 4.327 4.470 -0.000 0.000 0.228 303 S C 1.899 176.663 174.600 0.273 0.000 1.027 303 S CA 1.058 59.441 58.200 0.305 0.000 0.991 303 S CB -0.133 63.260 63.200 0.322 0.000 0.823 303 S HN 0.314 nan 8.310 nan 0.000 0.469 304 R N 0.915 121.517 120.500 0.170 0.000 2.081 304 R HA -0.065 4.275 4.340 -0.000 0.000 0.235 304 R C 1.918 178.284 176.300 0.110 0.000 1.131 304 R CA 1.272 57.453 56.100 0.136 0.000 0.960 304 R CB -0.280 30.080 30.300 0.100 0.000 0.856 304 R HN 0.267 nan 8.270 nan 0.000 0.436 305 I N 1.191 121.833 120.570 0.120 0.000 2.179 305 I HA -0.257 3.913 4.170 -0.000 0.000 0.242 305 I C 2.365 178.427 176.117 -0.093 0.000 1.088 305 I CA 0.954 62.314 61.300 0.099 0.000 1.357 305 I CB -1.175 36.955 38.000 0.217 0.000 1.051 305 I HN 0.295 nan 8.210 nan 0.000 0.409 306 L N 0.507 121.660 121.223 -0.117 0.000 2.056 306 L HA -0.154 4.186 4.340 -0.000 0.000 0.207 306 L C 2.289 178.932 176.870 -0.379 0.000 1.078 306 L CA 1.519 56.075 54.840 -0.473 0.000 0.749 306 L CB -0.776 40.909 42.059 -0.622 0.000 0.901 306 L HN 0.130 nan 8.230 nan 0.000 0.433 307 L N -0.765 120.450 121.223 -0.013 0.000 2.056 307 L HA -0.190 4.150 4.340 -0.000 0.000 0.207 307 L C 2.495 179.385 176.870 0.033 0.000 1.078 307 L CA 2.161 57.091 54.840 0.149 0.000 0.749 307 L CB -0.602 41.623 42.059 0.277 0.000 0.901 307 L HN 0.451 nan 8.230 nan 0.000 0.433 308 M N -1.543 118.059 119.600 0.003 0.000 2.159 308 M HA -0.222 4.258 4.480 -0.000 0.000 0.263 308 M C 1.933 178.201 176.300 -0.053 0.000 1.063 308 M CA 1.833 57.138 55.300 0.009 0.000 1.110 308 M CB -0.066 32.565 32.600 0.051 0.000 1.374 308 M HN 0.333 nan 8.290 nan 0.000 0.411 309 L N -0.551 120.542 121.223 -0.217 0.000 2.270 309 L HA 0.014 4.354 4.340 -0.000 0.000 0.210 309 L C 2.609 179.350 176.870 -0.214 0.000 1.104 309 L CA 0.621 55.264 54.840 -0.328 0.000 0.804 309 L CB -0.737 40.881 42.059 -0.735 0.000 0.937 309 L HN 0.347 nan 8.230 nan 0.000 0.450 310 A N 0.057 122.739 122.820 -0.230 0.000 2.014 310 A HA -0.045 4.275 4.320 -0.000 0.000 0.218 310 A C 2.122 179.792 177.584 0.142 0.000 1.163 310 A CA 0.915 52.994 52.037 0.071 0.000 0.652 310 A CB -0.429 18.664 19.000 0.155 0.000 0.808 310 A HN 0.362 nan 8.150 nan 0.000 0.449 311 L N 0.259 121.532 121.223 0.083 0.000 2.552 311 L HA -0.070 4.270 4.340 -0.000 0.000 0.227 311 L C 2.579 179.492 176.870 0.073 0.000 1.146 311 L CA 1.315 56.208 54.840 0.089 0.000 0.858 311 L CB -0.364 41.740 42.059 0.076 0.000 0.969 311 L HN 0.619 nan 8.230 nan 0.000 0.451 312 T N -4.343 110.248 114.554 0.063 0.000 3.067 312 T HA -0.036 4.314 4.350 -0.000 0.000 0.261 312 T C 1.758 176.491 174.700 0.056 0.000 1.110 312 T CA 0.496 62.628 62.100 0.052 0.000 1.113 312 T CB 0.174 69.065 68.868 0.039 0.000 0.917 312 T HN 0.242 nan 8.240 nan 0.000 0.499 313 K N 0.018 120.466 120.400 0.080 0.000 2.216 313 K HA 0.260 4.580 4.320 -0.000 0.000 0.207 313 K C 0.871 177.529 176.600 0.097 0.000 1.041 313 K CA 0.564 56.896 56.287 0.076 0.000 0.966 313 K CB 0.554 33.094 32.500 0.067 0.000 0.955 313 K HN 0.273 nan 8.250 nan 0.000 0.468 314 T N -1.106 113.533 114.554 0.142 0.000 2.816 314 T HA 0.177 4.527 4.350 -0.000 0.000 0.299 314 T C -0.177 174.600 174.700 0.128 0.000 1.230 314 T CA -0.549 61.628 62.100 0.127 0.000 1.007 314 T CB 1.850 70.801 68.868 0.138 0.000 1.289 314 T HN 0.227 nan 8.240 nan 0.000 0.508 315 T N -0.672 113.939 114.554 0.096 0.000 3.043 315 T HA 0.318 4.668 4.350 -0.000 0.000 0.272 315 T C 0.502 175.247 174.700 0.074 0.000 0.990 315 T CA -0.386 61.766 62.100 0.086 0.000 0.897 315 T CB -0.179 68.727 68.868 0.064 0.000 1.111 315 T HN 0.475 nan 8.240 nan 0.000 0.529 316 N N 3.201 121.943 118.700 0.070 0.000 2.438 316 N HA 0.130 4.870 4.740 -0.000 0.000 0.267 316 N C -1.843 173.697 175.510 0.049 0.000 1.222 316 N CA -1.447 51.631 53.050 0.046 0.000 0.930 316 N CB 1.706 40.212 38.487 0.030 0.000 1.083 316 N HN 0.032 nan 8.380 nan 0.000 0.476 317 P HA -0.098 nan 4.420 nan 0.000 0.215 317 P C 0.775 178.093 177.300 0.031 0.000 1.153 317 P CA 1.351 64.473 63.100 0.037 0.000 0.853 317 P CB 0.184 31.897 31.700 0.021 0.000 0.788 318 A N -0.791 122.039 122.820 0.017 0.000 1.969 318 A HA -0.108 4.212 4.320 -0.000 0.000 0.218 318 A C 2.269 179.839 177.584 -0.023 0.000 1.169 318 A CA 1.531 53.574 52.037 0.010 0.000 0.635 318 A CB -1.558 17.445 19.000 0.005 0.000 0.810 318 A HN 0.044 nan 8.150 nan 0.000 0.445 319 V N 0.156 120.032 119.914 -0.063 0.000 2.379 319 V HA -0.202 3.918 4.120 -0.000 0.000 0.245 319 V C 2.356 178.244 176.094 -0.344 0.000 1.044 319 V CA 1.767 63.935 62.300 -0.220 0.000 1.036 319 V CB -0.648 31.068 31.823 -0.178 0.000 0.664 319 V HN 0.560 nan 8.190 nan 0.000 0.453 320 I N -0.025 120.536 120.570 -0.014 0.000 2.315 320 I HA -0.244 3.926 4.170 -0.000 0.000 0.248 320 I C 2.619 178.936 176.117 0.335 0.000 1.117 320 I CA 1.380 62.848 61.300 0.280 0.000 1.404 320 I CB -0.318 37.874 38.000 0.321 0.000 1.071 320 I HN 0.334 nan 8.210 nan 0.000 0.419 321 Q N 1.276 121.171 119.800 0.158 0.000 2.124 321 Q HA -0.269 4.071 4.340 -0.000 0.000 0.202 321 Q C 1.686 177.796 176.000 0.184 0.000 0.977 321 Q CA 1.994 57.876 55.803 0.131 0.000 0.850 321 Q CB -0.245 28.543 28.738 0.083 0.000 0.901 321 Q HN 0.423 nan 8.270 nan 0.000 0.429 322 D N -1.507 118.970 120.400 0.130 0.000 2.178 322 D HA -0.167 4.473 4.640 -0.000 0.000 0.202 322 D C 1.104 177.555 176.300 0.252 0.000 0.974 322 D CA 1.000 55.091 54.000 0.152 0.000 0.841 322 D CB -0.091 40.702 40.800 -0.013 0.000 0.953 322 D HN 0.346 nan 8.370 nan 0.000 0.478 323 Y N -0.620 119.865 120.300 0.308 0.000 2.181 323 Y HA -0.048 4.502 4.550 -0.000 0.000 0.288 323 Y C 2.058 178.127 175.900 0.280 0.000 1.146 323 Y CA 0.655 58.977 58.100 0.370 0.000 1.164 323 Y CB -0.889 37.730 38.460 0.264 0.000 0.982 323 Y HN 0.025 nan 8.280 nan 0.000 0.515 324 F N -0.947 119.155 119.950 0.253 0.000 2.269 324 F HA -0.194 4.333 4.527 -0.000 0.000 0.301 324 F C 2.204 178.008 175.800 0.005 0.000 1.082 324 F CA 1.384 59.424 58.000 0.067 0.000 1.360 324 F CB -0.247 38.694 39.000 -0.098 0.000 1.041 324 F HN 0.228 nan 8.300 nan 0.000 0.512 325 H N -1.935 117.340 119.070 0.342 0.000 2.562 325 H HA 0.338 4.894 4.556 -0.000 0.000 0.267 325 H C 1.999 177.436 175.328 0.181 0.000 0.959 325 H CA 0.946 57.130 56.048 0.226 0.000 1.204 325 H CB 0.049 29.910 29.762 0.166 0.000 1.430 325 H HN 0.271 nan 8.280 nan 0.000 0.545 326 A N -0.235 122.768 122.820 0.305 0.000 2.055 326 A HA 0.162 4.482 4.320 -0.000 0.000 0.205 326 A C 0.325 177.914 177.584 0.009 0.000 1.235 326 A CA 0.019 52.138 52.037 0.136 0.000 0.822 326 A CB 0.153 19.208 19.000 0.093 0.000 0.903 326 A HN 0.092 nan 8.150 nan 0.000 0.473 327 Y N 0.000 120.396 120.300 0.160 0.000 2.660 327 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 327 Y CA 0.000 58.175 58.100 0.124 0.000 1.940 327 Y CB 0.000 38.522 38.460 0.103 0.000 1.050 327 Y HN 0.000 nan 8.280 nan 0.000 0.758