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 3p2o_1_B DATA FIRST_RESID 0 DATA SEQUENCE AXTLLDGKAL SAKIKEELKE KNQFLKSKGI ESCLAVILVG DNPASQTYVK DATA SEQUENCE SKAKACEECG IKSLVYHLNE NITQNELLAL INTLNHDDSV HGILVQLPLP DATA SEQUENCE DHICKDLILE SIISSKDVDG FHPINVGYLN LGLESGFLPC TPLGVXKLLK DATA SEQUENCE AYEIDLEGKD AVIIGASNIV GRPXATXLLN AGATVSVCHI KTKDLSLYTR DATA SEQUENCE QADLIIVAAG CVNLLRSDXV KEGVIVVDVG INRLESGKIV GDVDFEEVSK DATA SEQUENCE KSSYITPVPG GVGPXTIAXL LENTVKSAKN RL 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.512 177.584 -0.119 0.000 1.274 0 A CA 0.000 51.986 52.037 -0.084 0.000 0.836 0 A CB 0.000 18.957 19.000 -0.071 0.000 0.831 3 L N 3.327 124.560 121.223 0.017 0.000 2.361 3 L HA 0.387 4.727 4.340 0.000 0.000 0.278 3 L C 0.333 177.196 176.870 -0.012 0.000 1.113 3 L CA -0.561 54.311 54.840 0.053 0.000 0.849 3 L CB 0.313 42.435 42.059 0.105 0.000 1.155 3 L HN 0.518 nan 8.230 nan 0.000 0.452 4 L N 3.896 125.067 121.223 -0.086 0.000 2.462 4 L HA 0.075 4.416 4.340 0.000 0.000 0.283 4 L C 0.122 177.033 176.870 0.068 0.000 1.166 4 L CA -0.014 54.713 54.840 -0.189 0.000 0.964 4 L CB -0.218 41.744 42.059 -0.162 0.000 1.294 4 L HN 0.532 nan 8.230 nan 0.000 0.449 5 D N 2.203 122.735 120.400 0.220 0.000 2.500 5 D HA 0.163 4.803 4.640 0.000 0.000 0.219 5 D C 1.274 177.669 176.300 0.160 0.000 1.137 5 D CA -0.276 53.827 54.000 0.172 0.000 0.946 5 D CB 1.436 42.341 40.800 0.175 0.000 1.022 5 D HN 0.478 nan 8.370 nan 0.000 0.518 6 G N 3.296 112.163 108.800 0.112 0.000 2.443 6 G HA2 -0.268 3.692 3.960 0.000 0.000 0.219 6 G HA3 -0.268 3.692 3.960 0.000 0.000 0.219 6 G C 1.410 176.345 174.900 0.058 0.000 1.131 6 G CA 0.581 45.734 45.100 0.088 0.000 0.775 6 G HN 0.468 nan 8.290 nan 0.000 0.547 7 K N 0.557 120.985 120.400 0.047 0.000 1.978 7 K HA -0.013 4.307 4.320 0.000 0.000 0.214 7 K C 2.851 179.468 176.600 0.027 0.000 1.049 7 K CA 1.413 57.716 56.287 0.027 0.000 0.939 7 K CB -0.403 32.107 32.500 0.018 0.000 0.721 7 K HN 0.156 nan 8.250 nan 0.000 0.441 8 A N 1.323 124.165 122.820 0.037 0.000 1.892 8 A HA -0.206 4.115 4.320 0.000 0.000 0.218 8 A C 2.101 179.696 177.584 0.018 0.000 1.188 8 A CA 1.828 53.882 52.037 0.027 0.000 0.631 8 A CB -0.838 18.184 19.000 0.037 0.000 0.822 8 A HN 0.450 nan 8.150 nan 0.000 0.447 9 L N 0.921 122.162 121.223 0.030 0.000 2.017 9 L HA -0.144 4.196 4.340 0.000 0.000 0.208 9 L C 2.757 179.633 176.870 0.010 0.000 1.073 9 L CA 3.006 57.855 54.840 0.015 0.000 0.745 9 L CB -0.964 41.117 42.059 0.038 0.000 0.894 9 L HN 0.532 nan 8.230 nan 0.000 0.432 10 S N -0.179 115.532 115.700 0.018 0.000 2.370 10 S HA -0.193 4.277 4.470 0.000 0.000 0.226 10 S C 2.171 176.771 174.600 0.001 0.000 1.033 10 S CA 1.099 59.305 58.200 0.010 0.000 1.011 10 S CB -1.260 61.948 63.200 0.014 0.000 0.852 10 S HN 0.572 nan 8.310 nan 0.000 0.457 11 A N 2.874 125.694 122.820 0.000 0.000 1.917 11 A HA -0.149 4.171 4.320 0.000 0.000 0.219 11 A C 2.248 179.825 177.584 -0.012 0.000 1.182 11 A CA 1.773 53.806 52.037 -0.006 0.000 0.633 11 A CB -0.585 18.413 19.000 -0.004 0.000 0.819 11 A HN 0.454 nan 8.150 nan 0.000 0.448 12 K N 0.014 120.407 120.400 -0.012 0.000 2.063 12 K HA -0.078 4.242 4.320 0.000 0.000 0.208 12 K C 1.820 178.407 176.600 -0.021 0.000 1.048 12 K CA 1.454 57.730 56.287 -0.018 0.000 0.928 12 K CB -0.770 31.717 32.500 -0.022 0.000 0.713 12 K HN 0.667 nan 8.250 nan 0.000 0.442 13 I N 1.122 121.682 120.570 -0.017 0.000 2.179 13 I HA -0.278 3.893 4.170 0.000 0.000 0.242 13 I C 2.220 178.322 176.117 -0.025 0.000 1.088 13 I CA 1.310 62.598 61.300 -0.019 0.000 1.357 13 I CB -0.317 37.677 38.000 -0.010 0.000 1.051 13 I HN 0.145 nan 8.210 nan 0.000 0.409 14 K N 0.971 121.358 120.400 -0.022 0.000 2.063 14 K HA -0.221 4.099 4.320 0.000 0.000 0.208 14 K C 1.970 178.547 176.600 -0.039 0.000 1.048 14 K CA 1.689 57.960 56.287 -0.027 0.000 0.928 14 K CB -0.221 32.266 32.500 -0.020 0.000 0.713 14 K HN 0.383 nan 8.250 nan 0.000 0.442 15 E N 0.895 121.073 120.200 -0.036 0.000 2.070 15 E HA -0.239 4.111 4.350 0.000 0.000 0.197 15 E C 1.983 178.545 176.600 -0.063 0.000 1.004 15 E CA 1.489 57.863 56.400 -0.044 0.000 0.805 15 E CB -0.065 29.615 29.700 -0.034 0.000 0.744 15 E HN 0.371 nan 8.360 nan 0.000 0.451 16 E N 0.552 120.717 120.200 -0.058 0.000 2.077 16 E HA -0.161 4.189 4.350 0.000 0.000 0.193 16 E C 2.205 178.744 176.600 -0.103 0.000 0.989 16 E CA 0.778 57.134 56.400 -0.073 0.000 0.800 16 E CB -0.079 29.590 29.700 -0.052 0.000 0.746 16 E HN 0.259 nan 8.360 nan 0.000 0.452 17 L N 0.929 122.103 121.223 -0.083 0.000 2.156 17 L HA -0.146 4.194 4.340 0.000 0.000 0.208 17 L C 2.334 179.134 176.870 -0.116 0.000 1.095 17 L CA 0.896 55.682 54.840 -0.090 0.000 0.770 17 L CB -0.278 41.747 42.059 -0.057 0.000 0.914 17 L HN 0.039 nan 8.230 nan 0.000 0.439 18 K N 0.419 120.756 120.400 -0.106 0.000 2.020 18 K HA -0.240 4.081 4.320 0.000 0.000 0.212 18 K C 1.985 178.468 176.600 -0.195 0.000 1.050 18 K CA 1.960 58.179 56.287 -0.114 0.000 0.929 18 K CB -0.217 32.231 32.500 -0.086 0.000 0.714 18 K HN 0.405 nan 8.250 nan 0.000 0.443 19 E N 0.844 120.893 120.200 -0.253 0.000 2.051 19 E HA -0.192 4.159 4.350 0.000 0.000 0.192 19 E C 2.018 178.152 176.600 -0.777 0.000 0.991 19 E CA 1.255 57.368 56.400 -0.479 0.000 0.799 19 E CB -0.035 29.436 29.700 -0.380 0.000 0.748 19 E HN 0.265 nan 8.360 nan 0.000 0.449 20 K N 0.865 120.984 120.400 -0.468 0.000 2.032 20 K HA -0.170 4.150 4.320 0.000 0.000 0.209 20 K C 1.931 178.375 176.600 -0.261 0.000 1.048 20 K CA 1.741 57.815 56.287 -0.355 0.000 0.927 20 K CB -0.290 32.113 32.500 -0.160 0.000 0.712 20 K HN 0.094 nan 8.250 nan 0.000 0.441 21 N N 0.876 119.459 118.700 -0.195 0.000 2.120 21 N HA -0.173 4.568 4.740 0.000 0.000 0.188 21 N C 1.845 177.316 175.510 -0.065 0.000 1.024 21 N CA 1.009 53.996 53.050 -0.105 0.000 0.852 21 N CB -0.020 38.420 38.487 -0.080 0.000 1.003 21 N HN 0.222 nan 8.380 nan 0.000 0.424 22 Q N -0.288 119.440 119.800 -0.119 0.000 2.133 22 Q HA -0.192 4.148 4.340 0.000 0.000 0.208 22 Q C 1.295 177.435 176.000 0.233 0.000 0.991 22 Q CA 1.299 57.109 55.803 0.013 0.000 0.867 22 Q CB -0.146 28.576 28.738 -0.026 0.000 0.911 22 Q HN 0.416 nan 8.270 nan 0.000 0.417 23 F N 0.260 120.203 119.950 -0.012 0.000 2.118 23 F HA -0.071 4.457 4.527 0.000 0.000 0.293 23 F C 2.149 177.940 175.800 -0.015 0.000 1.102 23 F CA 0.602 58.594 58.000 -0.012 0.000 1.247 23 F CB -1.116 37.876 39.000 -0.014 0.000 1.017 23 F HN 0.022 nan 8.300 nan 0.000 0.475 24 L N 0.022 121.341 121.223 0.160 0.000 2.013 24 L HA -0.265 4.075 4.340 0.000 0.000 0.212 24 L C 2.487 179.391 176.870 0.057 0.000 1.073 24 L CA 1.793 56.672 54.840 0.064 0.000 0.753 24 L CB -0.814 41.240 42.059 -0.009 0.000 0.890 24 L HN 0.078 nan 8.230 nan 0.000 0.432 25 K N 0.681 121.116 120.400 0.058 0.000 2.147 25 K HA -0.166 4.154 4.320 0.000 0.000 0.205 25 K C 2.245 178.881 176.600 0.060 0.000 1.049 25 K CA 1.744 58.062 56.287 0.051 0.000 0.936 25 K CB -0.230 32.296 32.500 0.043 0.000 0.722 25 K HN 0.404 nan 8.250 nan 0.000 0.446 26 S N -0.010 115.738 115.700 0.080 0.000 2.371 26 S HA -0.073 4.398 4.470 0.000 0.000 0.224 26 S C 1.371 175.997 174.600 0.044 0.000 1.029 26 S CA 0.744 58.981 58.200 0.062 0.000 0.978 26 S CB -0.234 63.007 63.200 0.070 0.000 0.833 26 S HN 0.298 nan 8.310 nan 0.000 0.466 27 K N 1.318 121.747 120.400 0.048 0.000 2.665 27 K HA 0.323 4.643 4.320 0.000 0.000 0.214 27 K C 1.205 177.828 176.600 0.037 0.000 1.032 27 K CA 0.323 56.631 56.287 0.034 0.000 1.198 27 K CB -0.260 32.260 32.500 0.032 0.000 0.941 27 K HN 0.604 nan 8.250 nan 0.000 0.491 28 G N 1.476 110.301 108.800 0.042 0.000 2.299 28 G HA2 -0.280 3.680 3.960 0.000 0.000 0.237 28 G HA3 -0.280 3.680 3.960 0.000 0.000 0.237 28 G C 0.255 175.193 174.900 0.063 0.000 1.027 28 G CA -0.291 44.838 45.100 0.047 0.000 0.619 28 G HN 0.314 nan 8.290 nan 0.000 0.513 29 I N 2.034 122.639 120.570 0.059 0.000 2.347 29 I HA 0.288 4.459 4.170 0.000 0.000 0.294 29 I C 0.488 176.634 176.117 0.049 0.000 1.090 29 I CA -0.007 61.333 61.300 0.067 0.000 1.314 29 I CB 1.085 39.086 38.000 0.002 0.000 1.423 29 I HN 0.189 nan 8.210 nan 0.000 0.503 30 E N 5.667 125.938 120.200 0.118 0.000 1.993 30 E HA 0.189 4.539 4.350 0.000 0.000 0.271 30 E C -0.400 176.284 176.600 0.140 0.000 1.008 30 E CA -0.417 56.041 56.400 0.097 0.000 0.814 30 E CB 0.755 30.512 29.700 0.095 0.000 1.098 30 E HN 0.581 nan 8.360 nan 0.000 0.407 31 S N 2.799 118.489 115.700 -0.017 0.000 2.702 31 S HA -0.106 4.364 4.470 0.000 0.000 0.314 31 S C -0.324 174.381 174.600 0.176 0.000 1.244 31 S CA 0.012 58.186 58.200 -0.044 0.000 1.058 31 S CB 0.111 63.261 63.200 -0.083 0.000 0.783 31 S HN 0.564 nan 8.310 nan 0.000 0.503 32 C N 6.475 126.020 119.300 0.410 0.000 2.516 32 C HA 0.641 5.101 4.460 0.000 0.000 0.338 32 C C -0.841 174.232 174.990 0.139 0.000 1.132 32 C CA -0.908 58.241 59.018 0.217 0.000 1.310 32 C CB 0.212 28.043 27.740 0.150 0.000 1.898 32 C HN 0.835 nan 8.230 nan 0.000 0.452 33 L N 6.241 127.511 121.223 0.077 0.000 2.282 33 L HA 0.812 5.152 4.340 0.000 0.000 0.288 33 L C 0.223 177.125 176.870 0.054 0.000 1.033 33 L CA 0.075 54.941 54.840 0.044 0.000 0.807 33 L CB 1.382 43.454 42.059 0.022 0.000 1.209 33 L HN 0.878 nan 8.230 nan 0.000 0.423 34 A N 5.614 128.465 122.820 0.052 0.000 2.252 34 A HA 0.683 5.003 4.320 0.000 0.000 0.309 34 A C -0.821 176.814 177.584 0.085 0.000 1.285 34 A CA -0.502 51.606 52.037 0.118 0.000 0.900 34 A CB 0.538 19.602 19.000 0.105 0.000 1.157 34 A HN 0.544 nan 8.150 nan 0.000 0.536 35 V N 4.166 124.155 119.914 0.126 0.000 2.483 35 V HA 0.411 4.531 4.120 0.000 0.000 0.295 35 V C -0.088 176.092 176.094 0.142 0.000 1.035 35 V CA -0.299 62.053 62.300 0.086 0.000 0.896 35 V CB 1.522 33.378 31.823 0.054 0.000 0.986 35 V HN 0.743 nan 8.190 nan 0.000 0.447 36 I N 5.570 126.184 120.570 0.073 0.000 2.382 36 I HA 0.340 4.511 4.170 0.000 0.000 0.285 36 I C -1.056 175.080 176.117 0.031 0.000 1.007 36 I CA -0.583 60.762 61.300 0.075 0.000 1.142 36 I CB 1.665 39.665 38.000 -0.001 0.000 1.289 36 I HN 0.352 nan 8.210 nan 0.000 0.453 37 L N 8.875 130.111 121.223 0.022 0.000 2.287 37 L HA 0.524 4.864 4.340 0.000 0.000 0.287 37 L C -0.592 176.265 176.870 -0.022 0.000 1.022 37 L CA -0.475 54.322 54.840 -0.071 0.000 0.814 37 L CB 1.656 43.560 42.059 -0.257 0.000 1.217 37 L HN 0.234 nan 8.230 nan 0.000 0.420 38 V N 5.598 125.508 119.914 -0.007 0.000 2.347 38 V HA 0.840 4.960 4.120 0.000 0.000 0.280 38 V C 0.631 176.763 176.094 0.063 0.000 1.021 38 V CA 0.041 62.371 62.300 0.050 0.000 0.847 38 V CB 0.367 32.209 31.823 0.030 0.000 0.990 38 V HN 1.120 nan 8.190 nan 0.000 0.444 39 G N 4.640 113.523 108.800 0.139 0.000 2.755 39 G HA2 -0.122 3.838 3.960 0.000 0.000 0.686 39 G HA3 -0.122 3.838 3.960 0.000 0.000 0.686 39 G C -0.384 174.635 174.900 0.199 0.000 1.427 39 G CA -0.142 45.048 45.100 0.151 0.000 0.873 39 G HN 0.999 nan 8.290 nan 0.000 0.580 40 D N 0.165 120.688 120.400 0.205 0.000 3.168 40 D HA 0.186 4.826 4.640 0.000 0.000 0.255 40 D C 0.507 176.875 176.300 0.115 0.000 1.314 40 D CA -0.766 53.367 54.000 0.221 0.000 0.900 40 D CB 0.072 40.985 40.800 0.189 0.000 1.072 40 D HN 0.438 nan 8.370 nan 0.000 0.487 41 N N 2.351 121.098 118.700 0.078 0.000 2.416 41 N HA 0.042 4.783 4.740 0.000 0.000 0.265 41 N C -1.335 174.213 175.510 0.064 0.000 1.195 41 N CA -1.815 51.270 53.050 0.059 0.000 0.943 41 N CB 1.261 39.773 38.487 0.041 0.000 1.115 41 N HN -0.029 nan 8.380 nan 0.000 0.481 42 P HA -0.117 nan 4.420 nan 0.000 0.222 42 P C 0.673 178.019 177.300 0.076 0.000 1.147 42 P CA 0.834 63.972 63.100 0.065 0.000 0.790 42 P CB 0.219 31.949 31.700 0.051 0.000 0.780 43 A N 0.348 123.228 122.820 0.101 0.000 1.854 43 A HA -0.102 4.218 4.320 0.000 0.000 0.214 43 A C 2.533 180.306 177.584 0.316 0.000 1.192 43 A CA 1.918 54.064 52.037 0.181 0.000 0.611 43 A CB -1.467 17.650 19.000 0.195 0.000 0.832 43 A HN 0.139 nan 8.150 nan 0.000 0.442 44 S N -0.545 115.270 115.700 0.192 0.000 2.383 44 S HA -0.220 4.250 4.470 0.000 0.000 0.229 44 S C 2.141 176.821 174.600 0.134 0.000 1.030 44 S CA 1.749 60.034 58.200 0.142 0.000 1.002 44 S CB -0.304 62.902 63.200 0.011 0.000 0.829 44 S HN 0.670 nan 8.310 nan 0.000 0.467 45 Q N 1.236 121.080 119.800 0.074 0.000 2.170 45 Q HA -0.078 4.262 4.340 0.000 0.000 0.203 45 Q C 1.969 178.000 176.000 0.053 0.000 0.976 45 Q CA 1.852 57.675 55.803 0.033 0.000 0.858 45 Q CB -0.890 27.875 28.738 0.046 0.000 0.907 45 Q HN 0.420 nan 8.270 nan 0.000 0.433 46 T N -0.272 114.322 114.554 0.067 0.000 2.614 46 T HA -0.170 4.180 4.350 0.000 0.000 0.263 46 T C 1.207 175.882 174.700 -0.043 0.000 1.055 46 T CA 1.776 63.859 62.100 -0.027 0.000 1.162 46 T CB -0.625 68.168 68.868 -0.126 0.000 0.863 46 T HN 0.424 nan 8.240 nan 0.000 0.414 47 Y N 0.754 121.049 120.300 -0.009 0.000 2.228 47 Y HA -0.157 4.393 4.550 0.000 0.000 0.285 47 Y C 2.510 178.402 175.900 -0.013 0.000 1.178 47 Y CA 0.609 58.704 58.100 -0.007 0.000 1.202 47 Y CB -0.746 37.712 38.460 -0.003 0.000 0.974 47 Y HN 0.044 nan 8.280 nan 0.000 0.527 48 V N -0.240 119.751 119.914 0.128 0.000 2.346 48 V HA -0.224 3.896 4.120 0.000 0.000 0.244 48 V C 2.132 178.243 176.094 0.029 0.000 1.037 48 V CA 1.545 63.880 62.300 0.058 0.000 1.029 48 V CB -0.420 31.409 31.823 0.011 0.000 0.663 48 V HN 0.315 nan 8.190 nan 0.000 0.454 49 K N 0.393 120.803 120.400 0.018 0.000 2.034 49 K HA -0.217 4.103 4.320 0.000 0.000 0.214 49 K C 2.330 178.929 176.600 -0.001 0.000 1.051 49 K CA 2.073 58.364 56.287 0.007 0.000 0.931 49 K CB -0.430 32.069 32.500 -0.000 0.000 0.715 49 K HN 0.408 nan 8.250 nan 0.000 0.446 50 S N 1.034 116.728 115.700 -0.011 0.000 2.382 50 S HA -0.137 4.333 4.470 0.000 0.000 0.228 50 S C 1.777 176.378 174.600 0.001 0.000 1.027 50 S CA 1.270 59.459 58.200 -0.018 0.000 0.991 50 S CB -0.110 63.063 63.200 -0.045 0.000 0.823 50 S HN 0.271 nan 8.310 nan 0.000 0.469 51 K N 1.455 121.866 120.400 0.019 0.000 2.002 51 K HA -0.031 4.290 4.320 0.000 0.000 0.209 51 K C 2.476 179.083 176.600 0.012 0.000 1.048 51 K CA 1.277 57.578 56.287 0.023 0.000 0.930 51 K CB -0.401 32.121 32.500 0.036 0.000 0.714 51 K HN 0.331 nan 8.250 nan 0.000 0.438 52 A N 1.552 124.379 122.820 0.011 0.000 1.902 52 A HA -0.241 4.079 4.320 0.000 0.000 0.217 52 A C 2.039 179.624 177.584 0.002 0.000 1.181 52 A CA 1.836 53.876 52.037 0.007 0.000 0.623 52 A CB -0.425 18.579 19.000 0.006 0.000 0.818 52 A HN 0.246 nan 8.150 nan 0.000 0.443 53 K N -0.384 120.015 120.400 -0.001 0.000 2.057 53 K HA -0.095 4.225 4.320 0.000 0.000 0.207 53 K C 2.168 178.764 176.600 -0.006 0.000 1.049 53 K CA 1.243 57.527 56.287 -0.005 0.000 0.931 53 K CB -0.350 32.145 32.500 -0.009 0.000 0.714 53 K HN 0.371 nan 8.250 nan 0.000 0.440 54 A N 0.787 123.604 122.820 -0.004 0.000 1.908 54 A HA -0.211 4.110 4.320 0.000 0.000 0.218 54 A C 2.441 180.022 177.584 -0.005 0.000 1.181 54 A CA 1.805 53.839 52.037 -0.005 0.000 0.627 54 A CB -1.131 17.868 19.000 -0.002 0.000 0.818 54 A HN 0.572 nan 8.150 nan 0.000 0.445 55 C N -0.951 118.348 119.300 -0.002 0.000 2.413 55 C HA -0.127 4.333 4.460 0.000 0.000 0.277 55 C C 2.744 177.731 174.990 -0.004 0.000 1.228 55 C CA 1.355 60.372 59.018 -0.001 0.000 1.731 55 C CB -1.194 26.549 27.740 0.005 0.000 2.042 55 C HN 0.815 nan 8.230 nan 0.000 0.468 56 E N 0.852 121.050 120.200 -0.004 0.000 2.085 56 E HA -0.253 4.097 4.350 0.000 0.000 0.194 56 E C 1.918 178.512 176.600 -0.009 0.000 0.994 56 E CA 1.425 57.822 56.400 -0.005 0.000 0.801 56 E CB -0.254 29.444 29.700 -0.004 0.000 0.743 56 E HN 0.631 nan 8.360 nan 0.000 0.453 57 E N -0.424 119.770 120.200 -0.010 0.000 2.187 57 E HA -0.216 4.135 4.350 0.000 0.000 0.199 57 E C 1.609 178.197 176.600 -0.019 0.000 1.004 57 E CA 1.337 57.729 56.400 -0.013 0.000 0.813 57 E CB -0.188 29.504 29.700 -0.013 0.000 0.736 57 E HN 0.539 nan 8.360 nan 0.000 0.468 58 C N -2.017 117.270 119.300 -0.021 0.000 2.859 58 C HA 0.700 5.160 4.460 0.000 0.000 0.256 58 C C 1.201 176.170 174.990 -0.035 0.000 1.660 58 C CA -0.285 58.714 59.018 -0.032 0.000 1.755 58 C CB -0.368 27.351 27.740 -0.034 0.000 3.127 58 C HN 0.397 nan 8.230 nan 0.000 0.494 59 G N 1.644 110.429 108.800 -0.025 0.000 2.198 59 G HA2 -0.225 3.735 3.960 0.000 0.000 0.257 59 G HA3 -0.225 3.735 3.960 0.000 0.000 0.257 59 G C -0.291 174.601 174.900 -0.014 0.000 1.042 59 G CA 0.453 45.540 45.100 -0.021 0.000 0.791 59 G HN 0.767 nan 8.290 nan 0.000 0.502 60 I N 0.312 120.877 120.570 -0.007 0.000 2.339 60 I HA 0.266 4.437 4.170 0.000 0.000 0.290 60 I C 0.732 176.860 176.117 0.019 0.000 0.994 60 I CA -0.813 60.491 61.300 0.006 0.000 1.191 60 I CB 1.535 39.538 38.000 0.005 0.000 1.343 60 I HN 0.047 nan 8.210 nan 0.000 0.458 61 K N 5.387 125.808 120.400 0.036 0.000 2.402 61 K HA 0.113 4.433 4.320 0.000 0.000 0.285 61 K C -0.017 176.604 176.600 0.036 0.000 1.054 61 K CA 0.064 56.372 56.287 0.035 0.000 1.001 61 K CB 0.678 33.207 32.500 0.049 0.000 0.946 61 K HN 0.606 nan 8.250 nan 0.000 0.473 62 S N 5.274 120.986 115.700 0.020 0.000 2.525 62 S HA 0.370 4.840 4.470 0.000 0.000 0.278 62 S C -0.409 174.194 174.600 0.004 0.000 1.234 62 S CA -0.863 57.347 58.200 0.017 0.000 1.058 62 S CB 0.421 63.626 63.200 0.008 0.000 0.983 62 S HN 0.572 nan 8.310 nan 0.000 0.495 63 L N 5.132 126.367 121.223 0.020 0.000 2.316 63 L HA 0.520 4.860 4.340 0.000 0.000 0.280 63 L C -1.101 175.753 176.870 -0.026 0.000 1.006 63 L CA -0.909 53.915 54.840 -0.027 0.000 0.836 63 L CB 1.743 43.855 42.059 0.087 0.000 1.221 63 L HN 0.414 nan 8.230 nan 0.000 0.418 64 V N 3.516 123.348 119.914 -0.137 0.000 2.313 64 V HA 0.264 4.384 4.120 0.000 0.000 0.278 64 V C -0.642 175.375 176.094 -0.128 0.000 1.017 64 V CA -0.440 61.831 62.300 -0.048 0.000 0.823 64 V CB 0.876 32.691 31.823 -0.013 0.000 1.010 64 V HN 0.432 nan 8.190 nan 0.000 0.443 65 Y N 3.665 123.986 120.300 0.035 0.000 2.650 65 Y HA 0.305 4.855 4.550 0.000 0.000 0.343 65 Y C 0.754 176.711 175.900 0.095 0.000 1.078 65 Y CA -0.221 57.912 58.100 0.055 0.000 1.356 65 Y CB 0.056 38.536 38.460 0.033 0.000 1.204 65 Y HN 0.658 nan 8.280 nan 0.000 0.508 66 H N 5.044 124.165 119.070 0.085 0.000 2.872 66 H HA 0.385 4.941 4.556 0.000 0.000 0.273 66 H C -0.759 174.612 175.328 0.071 0.000 1.205 66 H CA -1.112 54.977 56.048 0.068 0.000 1.342 66 H CB 0.191 29.974 29.762 0.034 0.000 1.469 66 H HN 0.609 nan 8.280 nan 0.000 0.487 67 L N 1.791 123.205 121.223 0.318 0.000 2.304 67 L HA 0.470 4.810 4.340 0.000 0.000 0.268 67 L C 0.178 177.160 176.870 0.187 0.000 1.010 67 L CA -1.247 53.711 54.840 0.196 0.000 0.813 67 L CB 0.453 42.601 42.059 0.149 0.000 1.315 67 L HN 0.428 nan 8.230 nan 0.000 0.445 68 N N 0.538 119.304 118.700 0.111 0.000 2.441 68 N HA -0.053 4.687 4.740 0.000 0.000 0.251 68 N C 0.820 176.394 175.510 0.107 0.000 1.242 68 N CA 0.345 53.448 53.050 0.089 0.000 0.898 68 N CB 1.052 39.572 38.487 0.055 0.000 1.100 68 N HN 0.958 nan 8.380 nan 0.000 0.443 69 E N 2.128 122.389 120.200 0.101 0.000 2.160 69 E HA -0.160 4.190 4.350 0.000 0.000 0.195 69 E C 0.532 177.215 176.600 0.138 0.000 0.991 69 E CA 1.651 58.117 56.400 0.109 0.000 0.810 69 E CB -0.010 29.741 29.700 0.085 0.000 0.742 69 E HN 0.620 nan 8.360 nan 0.000 0.466 70 N N 0.189 118.942 118.700 0.088 0.000 2.353 70 N HA 0.117 4.857 4.740 0.000 0.000 0.185 70 N C 0.303 175.876 175.510 0.105 0.000 1.098 70 N CA 0.163 53.239 53.050 0.044 0.000 0.872 70 N CB -0.076 38.387 38.487 -0.039 0.000 0.970 70 N HN 0.311 nan 8.380 nan 0.000 0.467 71 I N 0.599 121.244 120.570 0.126 0.000 3.058 71 I HA -0.051 4.119 4.170 0.000 0.000 0.299 71 I C 0.919 177.146 176.117 0.183 0.000 1.238 71 I CA -0.235 61.134 61.300 0.115 0.000 1.423 71 I CB 0.414 38.465 38.000 0.084 0.000 1.330 71 I HN -0.099 nan 8.210 nan 0.000 0.589 72 T N 1.641 116.268 114.554 0.122 0.000 2.849 72 T HA 0.180 4.531 4.350 0.000 0.000 0.284 72 T C 0.703 175.440 174.700 0.061 0.000 1.004 72 T CA -0.043 62.132 62.100 0.125 0.000 1.021 72 T CB 1.576 70.488 68.868 0.074 0.000 1.013 72 T HN 0.903 nan 8.240 nan 0.000 0.527 73 Q N 0.530 120.351 119.800 0.035 0.000 2.061 73 Q HA -0.197 4.143 4.340 0.000 0.000 0.204 73 Q C 1.940 177.936 176.000 -0.007 0.000 0.984 73 Q CA 1.893 57.687 55.803 -0.016 0.000 0.846 73 Q CB -0.176 28.549 28.738 -0.023 0.000 0.902 73 Q HN 0.714 nan 8.270 nan 0.000 0.421 74 N N 0.408 119.112 118.700 0.006 0.000 2.166 74 N HA -0.157 4.583 4.740 0.000 0.000 0.186 74 N C 1.405 176.916 175.510 0.003 0.000 1.019 74 N CA 1.402 54.455 53.050 0.004 0.000 0.856 74 N CB -0.121 38.371 38.487 0.009 0.000 0.993 74 N HN 0.379 nan 8.380 nan 0.000 0.426 75 E N 0.214 120.421 120.200 0.010 0.000 2.047 75 E HA -0.141 4.210 4.350 0.000 0.000 0.191 75 E C 1.812 178.409 176.600 -0.006 0.000 0.987 75 E CA 0.512 56.917 56.400 0.009 0.000 0.799 75 E CB -0.138 29.577 29.700 0.024 0.000 0.752 75 E HN 0.113 nan 8.360 nan 0.000 0.449 76 L N 1.277 122.495 121.223 -0.008 0.000 2.012 76 L HA -0.173 4.167 4.340 0.000 0.000 0.210 76 L C 2.069 178.914 176.870 -0.042 0.000 1.073 76 L CA 1.592 56.415 54.840 -0.028 0.000 0.748 76 L CB -0.619 41.420 42.059 -0.033 0.000 0.891 76 L HN 0.138 nan 8.230 nan 0.000 0.431 77 L N -0.604 120.600 121.223 -0.032 0.000 2.042 77 L HA -0.228 4.112 4.340 0.000 0.000 0.210 77 L C 2.605 179.459 176.870 -0.028 0.000 1.076 77 L CA 1.355 56.176 54.840 -0.030 0.000 0.749 77 L CB -0.823 41.224 42.059 -0.020 0.000 0.893 77 L HN 0.416 nan 8.230 nan 0.000 0.432 78 A N -0.457 122.350 122.820 -0.021 0.000 1.929 78 A HA -0.183 4.137 4.320 0.000 0.000 0.216 78 A C 2.153 179.717 177.584 -0.034 0.000 1.176 78 A CA 1.244 53.272 52.037 -0.014 0.000 0.628 78 A CB -0.558 18.439 19.000 -0.004 0.000 0.816 78 A HN 0.307 nan 8.150 nan 0.000 0.444 79 L N 0.304 121.489 121.223 -0.062 0.000 2.012 79 L HA -0.154 4.186 4.340 0.000 0.000 0.210 79 L C 2.217 179.000 176.870 -0.145 0.000 1.073 79 L CA 1.883 56.646 54.840 -0.127 0.000 0.748 79 L CB -0.596 41.352 42.059 -0.184 0.000 0.891 79 L HN 0.448 nan 8.230 nan 0.000 0.431 80 I N -0.293 120.207 120.570 -0.116 0.000 2.127 80 I HA -0.363 3.808 4.170 0.000 0.000 0.241 80 I C 2.463 178.530 176.117 -0.083 0.000 1.075 80 I CA 1.858 63.094 61.300 -0.107 0.000 1.334 80 I CB -0.721 37.232 38.000 -0.079 0.000 1.040 80 I HN 0.518 nan 8.210 nan 0.000 0.405 81 N N 0.427 119.101 118.700 -0.044 0.000 2.037 81 N HA -0.242 4.498 4.740 0.000 0.000 0.196 81 N C 1.779 177.313 175.510 0.040 0.000 1.034 81 N CA 2.453 55.505 53.050 0.003 0.000 0.861 81 N CB -0.036 38.482 38.487 0.052 0.000 1.039 81 N HN 0.290 nan 8.380 nan 0.000 0.427 82 T N 1.961 116.527 114.554 0.020 0.000 2.635 82 T HA -0.128 4.222 4.350 0.000 0.000 0.267 82 T C 2.034 176.732 174.700 -0.002 0.000 1.040 82 T CA 1.394 63.512 62.100 0.030 0.000 1.156 82 T CB -0.374 68.492 68.868 -0.003 0.000 0.863 82 T HN 0.213 nan 8.240 nan 0.000 0.430 83 L N 1.130 122.310 121.223 -0.072 0.000 2.079 83 L HA -0.166 4.174 4.340 0.000 0.000 0.210 83 L C 2.602 179.416 176.870 -0.094 0.000 1.081 83 L CA 1.039 55.825 54.840 -0.090 0.000 0.752 83 L CB -0.750 41.223 42.059 -0.144 0.000 0.896 83 L HN 0.211 nan 8.230 nan 0.000 0.433 84 N N -0.178 118.442 118.700 -0.132 0.000 2.094 84 N HA -0.202 4.538 4.740 0.000 0.000 0.191 84 N C 1.624 176.973 175.510 -0.268 0.000 1.023 84 N CA 1.561 54.473 53.050 -0.230 0.000 0.857 84 N CB -0.328 37.955 38.487 -0.340 0.000 1.013 84 N HN 0.526 nan 8.380 nan 0.000 0.426 85 H N -1.281 117.773 119.070 -0.028 0.000 2.551 85 H HA 0.149 4.705 4.556 0.000 0.000 0.271 85 H C -0.310 175.003 175.328 -0.026 0.000 0.984 85 H CA -0.258 55.778 56.048 -0.020 0.000 1.164 85 H CB 0.367 30.121 29.762 -0.014 0.000 1.437 85 H HN 0.019 nan 8.280 nan 0.000 0.550 86 D N 0.940 121.367 120.400 0.044 0.000 2.402 86 D HA -0.038 4.602 4.640 0.000 0.000 0.235 86 D C 0.231 176.505 176.300 -0.042 0.000 1.226 86 D CA -0.047 53.957 54.000 0.006 0.000 0.918 86 D CB 0.330 41.125 40.800 -0.008 0.000 1.043 86 D HN 0.210 nan 8.370 nan 0.000 0.506 87 D N 0.906 121.293 120.400 -0.022 0.000 2.315 87 D HA -0.176 4.465 4.640 0.000 0.000 0.211 87 D C 1.830 178.051 176.300 -0.133 0.000 0.977 87 D CA 0.947 54.920 54.000 -0.045 0.000 0.894 87 D CB 0.119 40.922 40.800 0.004 0.000 0.910 87 D HN 0.427 nan 8.370 nan 0.000 0.490 88 S N -0.875 114.747 115.700 -0.131 0.000 2.562 88 S HA 0.046 4.516 4.470 0.000 0.000 0.221 88 S C 0.676 175.050 174.600 -0.376 0.000 0.975 88 S CA -0.324 57.768 58.200 -0.180 0.000 0.918 88 S CB 0.215 63.385 63.200 -0.051 0.000 0.772 88 S HN -0.084 nan 8.310 nan 0.000 0.531 89 V N 2.990 122.687 119.914 -0.361 0.000 2.370 89 V HA 0.385 4.505 4.120 0.000 0.000 0.283 89 V C 0.557 176.412 176.094 -0.399 0.000 1.023 89 V CA -0.712 61.401 62.300 -0.311 0.000 0.857 89 V CB 1.148 32.899 31.823 -0.119 0.000 0.985 89 V HN 0.454 nan 8.190 nan 0.000 0.443 90 H N 3.075 122.144 119.070 -0.002 0.000 2.604 90 H HA 0.326 4.882 4.556 0.000 0.000 0.273 90 H C 0.939 176.235 175.328 -0.053 0.000 0.971 90 H CA 0.831 56.876 56.048 -0.007 0.000 1.249 90 H CB 1.505 31.275 29.762 0.012 0.000 1.449 90 H HN 0.680 nan 8.280 nan 0.000 0.512 91 G N 0.678 109.488 108.800 0.016 0.000 2.620 91 G HA2 0.579 4.539 3.960 0.000 0.000 0.301 91 G HA3 0.579 4.539 3.960 0.000 0.000 0.301 91 G C -1.191 173.657 174.900 -0.087 0.000 1.347 91 G CA -0.491 44.552 45.100 -0.095 0.000 0.971 91 G HN 0.050 nan 8.290 nan 0.000 0.488 92 I N 1.347 121.841 120.570 -0.128 0.000 2.499 92 I HA 0.501 4.671 4.170 0.000 0.000 0.288 92 I C -0.816 175.237 176.117 -0.107 0.000 1.048 92 I CA -0.754 60.488 61.300 -0.097 0.000 1.062 92 I CB 2.315 40.255 38.000 -0.100 0.000 1.238 92 I HN 0.382 nan 8.210 nan 0.000 0.426 93 L N 7.198 128.378 121.223 -0.071 0.000 2.436 93 L HA 0.681 5.021 4.340 0.000 0.000 0.268 93 L C -1.540 175.313 176.870 -0.028 0.000 0.974 93 L CA -0.617 54.183 54.840 -0.066 0.000 0.826 93 L CB 2.018 44.035 42.059 -0.069 0.000 1.291 93 L HN 0.295 nan 8.230 nan 0.000 0.406 94 V N 3.707 123.615 119.914 -0.009 0.000 2.407 94 V HA 0.268 4.388 4.120 0.000 0.000 0.278 94 V C 0.058 176.161 176.094 0.016 0.000 1.037 94 V CA -0.421 61.881 62.300 0.003 0.000 0.900 94 V CB 1.373 33.199 31.823 0.006 0.000 0.983 94 V HN 0.829 nan 8.190 nan 0.000 0.459 95 Q N 4.395 124.194 119.800 -0.002 0.000 2.271 95 Q HA 0.313 4.653 4.340 0.000 0.000 0.273 95 Q C -0.891 175.094 176.000 -0.026 0.000 1.051 95 Q CA 0.509 56.303 55.803 -0.014 0.000 0.901 95 Q CB 0.544 29.264 28.738 -0.029 0.000 1.174 95 Q HN 0.657 nan 8.270 nan 0.000 0.385 96 L N 6.888 128.091 121.223 -0.032 0.000 2.357 96 L HA 0.593 4.933 4.340 0.000 0.000 0.273 96 L C -1.782 175.025 176.870 -0.105 0.000 1.080 96 L CA -2.058 52.747 54.840 -0.058 0.000 0.803 96 L CB 1.097 43.126 42.059 -0.049 0.000 1.174 96 L HN 0.720 nan 8.230 nan 0.000 0.443 97 P HA 0.462 nan 4.420 nan 0.000 0.284 97 P C -1.074 176.194 177.300 -0.053 0.000 1.287 97 P CA -0.655 62.402 63.100 -0.072 0.000 0.824 97 P CB 1.247 32.906 31.700 -0.068 0.000 1.180 98 L N 0.496 121.685 121.223 -0.057 0.000 2.358 98 L HA 0.497 4.837 4.340 0.000 0.000 0.268 98 L C -1.986 174.855 176.870 -0.048 0.000 1.032 98 L CA -2.174 52.633 54.840 -0.055 0.000 0.805 98 L CB 0.462 42.473 42.059 -0.080 0.000 1.253 98 L HN 0.273 nan 8.230 nan 0.000 0.452 99 P HA -0.034 nan 4.420 nan 0.000 0.267 99 P C -0.281 176.997 177.300 -0.036 0.000 1.201 99 P CA -0.011 63.100 63.100 0.018 0.000 0.775 99 P CB 0.440 32.203 31.700 0.105 0.000 0.854 100 D N 0.371 120.799 120.400 0.047 0.000 2.219 100 D HA -0.148 4.492 4.640 0.000 0.000 0.205 100 D C 1.465 177.775 176.300 0.016 0.000 0.970 100 D CA 1.172 55.183 54.000 0.018 0.000 0.851 100 D CB -0.325 40.498 40.800 0.038 0.000 0.943 100 D HN 0.643 nan 8.370 nan 0.000 0.488 101 H N -0.027 119.035 119.070 -0.013 0.000 2.563 101 H HA 0.141 4.697 4.556 0.000 0.000 0.272 101 H C 0.576 175.896 175.328 -0.014 0.000 1.005 101 H CA 0.133 56.174 56.048 -0.012 0.000 1.171 101 H CB -0.059 29.699 29.762 -0.008 0.000 1.351 101 H HN 0.129 nan 8.280 nan 0.000 0.602 102 I N 1.179 121.513 120.570 -0.394 0.000 2.433 102 I HA 0.072 4.242 4.170 0.000 0.000 0.292 102 I C -0.152 175.867 176.117 -0.163 0.000 1.001 102 I CA -1.001 60.106 61.300 -0.321 0.000 1.119 102 I CB 2.387 40.139 38.000 -0.412 0.000 1.289 102 I HN 0.114 nan 8.210 nan 0.000 0.438 103 C N 7.448 126.680 119.300 -0.115 0.000 2.459 103 C HA 0.053 4.513 4.460 0.000 0.000 0.358 103 C C 1.931 176.867 174.990 -0.090 0.000 1.162 103 C CA -0.322 58.644 59.018 -0.086 0.000 1.559 103 C CB -1.087 26.613 27.740 -0.067 0.000 2.132 103 C HN 0.967 nan 8.230 nan 0.000 0.536 104 K N 3.241 123.586 120.400 -0.093 0.000 2.089 104 K HA -0.198 4.122 4.320 0.000 0.000 0.210 104 K C 1.457 178.004 176.600 -0.087 0.000 1.048 104 K CA 2.470 58.702 56.287 -0.092 0.000 0.926 104 K CB -0.016 32.424 32.500 -0.101 0.000 0.714 104 K HN 0.782 nan 8.250 nan 0.000 0.448 105 D N 0.611 120.957 120.400 -0.090 0.000 2.123 105 D HA -0.145 4.495 4.640 0.000 0.000 0.200 105 D C 2.028 178.271 176.300 -0.096 0.000 0.976 105 D CA 0.820 54.762 54.000 -0.096 0.000 0.831 105 D CB -0.135 40.607 40.800 -0.096 0.000 0.974 105 D HN 0.177 nan 8.370 nan 0.000 0.469 106 L N 1.718 122.891 121.223 -0.083 0.000 2.043 106 L HA -0.183 4.157 4.340 0.000 0.000 0.212 106 L C 2.067 178.894 176.870 -0.073 0.000 1.075 106 L CA 1.419 56.214 54.840 -0.076 0.000 0.752 106 L CB -0.633 41.390 42.059 -0.061 0.000 0.891 106 L HN -0.061 nan 8.230 nan 0.000 0.432 107 I N -0.595 119.935 120.570 -0.067 0.000 2.142 107 I HA -0.291 3.879 4.170 0.000 0.000 0.240 107 I C 2.586 178.677 176.117 -0.042 0.000 1.078 107 I CA 1.489 62.757 61.300 -0.054 0.000 1.343 107 I CB -1.249 36.717 38.000 -0.056 0.000 1.046 107 I HN 0.304 nan 8.210 nan 0.000 0.405 108 L N 0.031 121.231 121.223 -0.039 0.000 2.093 108 L HA -0.162 4.179 4.340 0.000 0.000 0.208 108 L C 2.471 179.310 176.870 -0.053 0.000 1.085 108 L CA 1.062 55.901 54.840 -0.002 0.000 0.755 108 L CB -0.539 41.547 42.059 0.045 0.000 0.904 108 L HN 0.297 nan 8.230 nan 0.000 0.435 109 E N 0.233 120.337 120.200 -0.160 0.000 2.204 109 E HA -0.195 4.155 4.350 0.000 0.000 0.194 109 E C 2.092 178.615 176.600 -0.128 0.000 0.989 109 E CA 1.198 57.384 56.400 -0.356 0.000 0.824 109 E CB 0.156 29.660 29.700 -0.326 0.000 0.756 109 E HN 0.488 nan 8.360 nan 0.000 0.477 110 S N -0.249 115.426 115.700 -0.043 0.000 2.562 110 S HA 0.055 4.525 4.470 0.000 0.000 0.221 110 S C 0.811 175.429 174.600 0.030 0.000 0.975 110 S CA -0.271 57.931 58.200 0.002 0.000 0.918 110 S CB -0.279 62.909 63.200 -0.020 0.000 0.772 110 S HN 0.117 nan 8.310 nan 0.000 0.531 111 I N 2.392 122.998 120.570 0.059 0.000 2.471 111 I HA 0.220 4.391 4.170 0.000 0.000 0.286 111 I C 0.540 176.702 176.117 0.074 0.000 1.079 111 I CA -0.494 60.829 61.300 0.038 0.000 1.398 111 I CB 0.665 38.676 38.000 0.019 0.000 1.403 111 I HN 0.276 nan 8.210 nan 0.000 0.530 112 I N 6.009 126.567 120.570 -0.020 0.000 2.826 112 I HA -0.156 4.014 4.170 0.000 0.000 0.295 112 I C 1.731 177.814 176.117 -0.057 0.000 1.213 112 I CA 0.407 61.679 61.300 -0.046 0.000 1.436 112 I CB 1.029 38.974 38.000 -0.092 0.000 1.348 112 I HN 0.898 nan 8.210 nan 0.000 0.570 113 S N 3.234 118.842 115.700 -0.154 0.000 2.419 113 S HA -0.164 4.306 4.470 0.000 0.000 0.233 113 S C 1.665 176.316 174.600 0.084 0.000 1.016 113 S CA 1.066 59.143 58.200 -0.205 0.000 0.974 113 S CB -0.489 62.423 63.200 -0.480 0.000 0.786 113 S HN 0.857 nan 8.310 nan 0.000 0.492 114 S N 0.727 116.492 115.700 0.109 0.000 2.607 114 S HA 0.223 4.693 4.470 0.000 0.000 0.224 114 S C 1.028 175.763 174.600 0.226 0.000 0.969 114 S CA -0.052 58.315 58.200 0.279 0.000 0.927 114 S CB -0.316 62.971 63.200 0.145 0.000 0.772 114 S HN 0.639 nan 8.310 nan 0.000 0.533 115 K N 0.605 120.999 120.400 -0.011 0.000 2.483 115 K HA 0.156 4.477 4.320 0.000 0.000 0.206 115 K C -0.540 175.825 176.600 -0.391 0.000 1.086 115 K CA 0.033 56.213 56.287 -0.180 0.000 1.052 115 K CB 0.400 32.838 32.500 -0.104 0.000 0.904 115 K HN 0.188 nan 8.250 nan 0.000 0.557 116 D N 2.055 122.197 120.400 -0.430 0.000 2.600 116 D HA -0.028 4.613 4.640 0.000 0.000 0.226 116 D C 1.193 177.094 176.300 -0.665 0.000 1.119 116 D CA -0.170 53.614 54.000 -0.360 0.000 1.051 116 D CB 0.425 41.187 40.800 -0.065 0.000 1.106 116 D HN 0.013 nan 8.370 nan 0.000 0.491 117 V N -0.496 119.007 119.914 -0.685 0.000 2.970 117 V HA -0.054 4.066 4.120 0.000 0.000 0.260 117 V C 1.385 177.250 176.094 -0.382 0.000 1.100 117 V CA 1.047 62.963 62.300 -0.640 0.000 1.122 117 V CB -0.173 31.402 31.823 -0.412 0.000 0.721 117 V HN 0.161 nan 8.190 nan 0.000 0.483 118 D N 1.278 121.416 120.400 -0.436 0.000 2.323 118 D HA 0.167 4.807 4.640 0.000 0.000 0.209 118 D C 1.889 177.702 176.300 -0.812 0.000 0.973 118 D CA 1.270 54.853 54.000 -0.696 0.000 0.874 118 D CB 0.183 40.414 40.800 -0.948 0.000 0.930 118 D HN 0.728 nan 8.370 nan 0.000 0.521 119 G N 0.601 109.178 108.800 -0.372 0.000 2.176 119 G HA2 -0.295 3.665 3.960 0.000 0.000 0.252 119 G HA3 -0.295 3.665 3.960 0.000 0.000 0.252 119 G C 0.497 175.447 174.900 0.084 0.000 1.024 119 G CA 0.050 45.109 45.100 -0.067 0.000 0.755 119 G HN 0.245 nan 8.290 nan 0.000 0.507 120 F N 0.012 119.995 119.950 0.056 0.000 2.749 120 F HA 0.298 4.825 4.527 0.000 0.000 0.300 120 F C 1.516 177.339 175.800 0.039 0.000 1.103 120 F CA -1.048 56.969 58.000 0.029 0.000 1.342 120 F CB -0.245 38.750 39.000 -0.009 0.000 1.098 120 F HN 0.370 nan 8.300 nan 0.000 0.586 121 H N 3.299 122.453 119.070 0.140 0.000 2.886 121 H HA 0.068 4.624 4.556 0.000 0.000 0.329 121 H C -1.705 173.640 175.328 0.028 0.000 1.044 121 H CA -1.640 54.446 56.048 0.064 0.000 1.456 121 H CB 1.475 31.260 29.762 0.038 0.000 1.464 121 H HN -0.095 nan 8.280 nan 0.000 0.573 122 P HA -0.201 nan 4.420 nan 0.000 0.216 122 P C 1.849 179.195 177.300 0.077 0.000 1.154 122 P CA 1.320 64.427 63.100 0.011 0.000 0.865 122 P CB 0.160 31.795 31.700 -0.109 0.000 0.789 123 I N -1.331 119.389 120.570 0.250 0.000 2.439 123 I HA -0.189 3.981 4.170 0.000 0.000 0.251 123 I C 1.753 177.605 176.117 -0.442 0.000 1.139 123 I CA 1.271 62.456 61.300 -0.192 0.000 1.438 123 I CB -0.099 37.737 38.000 -0.273 0.000 1.085 123 I HN -0.100 nan 8.210 nan 0.000 0.427 124 N N 0.169 118.821 118.700 -0.080 0.000 2.216 124 N HA -0.108 4.632 4.740 0.000 0.000 0.183 124 N C 1.862 177.429 175.510 0.096 0.000 1.017 124 N CA 1.199 54.294 53.050 0.074 0.000 0.861 124 N CB -0.184 38.433 38.487 0.216 0.000 0.986 124 N HN 0.223 nan 8.380 nan 0.000 0.428 125 V N 1.055 121.019 119.914 0.083 0.000 2.295 125 V HA -0.169 3.951 4.120 0.000 0.000 0.246 125 V C 2.491 178.607 176.094 0.037 0.000 1.049 125 V CA 2.072 64.420 62.300 0.080 0.000 1.024 125 V CB -1.249 30.614 31.823 0.068 0.000 0.648 125 V HN 0.312 nan 8.190 nan 0.000 0.447 126 G N -1.244 107.533 108.800 -0.039 0.000 2.446 126 G HA2 -0.294 3.666 3.960 0.000 0.000 0.217 126 G HA3 -0.294 3.666 3.960 0.000 0.000 0.217 126 G C 1.417 176.333 174.900 0.027 0.000 1.168 126 G CA 1.168 46.235 45.100 -0.055 0.000 0.771 126 G HN 0.473 nan 8.290 nan 0.000 0.551 127 Y N 0.221 120.544 120.300 0.039 0.000 2.151 127 Y HA -0.090 4.460 4.550 0.000 0.000 0.284 127 Y C 2.643 178.554 175.900 0.018 0.000 1.166 127 Y CA 0.909 59.021 58.100 0.019 0.000 1.163 127 Y CB -1.070 37.395 38.460 0.008 0.000 0.974 127 Y HN 0.217 nan 8.280 nan 0.000 0.511 128 L N 0.540 121.879 121.223 0.193 0.000 2.056 128 L HA -0.154 4.187 4.340 0.000 0.000 0.207 128 L C 1.975 178.897 176.870 0.086 0.000 1.078 128 L CA 1.858 56.770 54.840 0.121 0.000 0.749 128 L CB -0.976 41.149 42.059 0.109 0.000 0.901 128 L HN 0.211 nan 8.230 nan 0.000 0.433 129 N N -0.315 118.431 118.700 0.076 0.000 2.520 129 N HA -0.127 4.613 4.740 0.000 0.000 0.185 129 N C 1.517 177.058 175.510 0.053 0.000 1.068 129 N CA 0.809 53.891 53.050 0.053 0.000 0.911 129 N CB 0.027 38.536 38.487 0.037 0.000 0.961 129 N HN 0.476 nan 8.380 nan 0.000 0.446 130 L N -0.812 120.454 121.223 0.073 0.000 2.607 130 L HA 0.199 4.539 4.340 0.000 0.000 0.228 130 L C 1.285 178.188 176.870 0.054 0.000 1.123 130 L CA 0.420 55.300 54.840 0.068 0.000 0.890 130 L CB 0.160 42.277 42.059 0.097 0.000 1.103 130 L HN 0.191 nan 8.230 nan 0.000 0.468 131 G N 0.465 109.297 108.800 0.053 0.000 2.157 131 G HA2 -0.239 3.721 3.960 0.000 0.000 0.239 131 G HA3 -0.239 3.721 3.960 0.000 0.000 0.239 131 G C 0.143 175.057 174.900 0.024 0.000 0.982 131 G CA -0.235 44.885 45.100 0.034 0.000 0.650 131 G HN 0.191 nan 8.290 nan 0.000 0.527 132 L N 0.098 121.343 121.223 0.037 0.000 2.379 132 L HA 0.573 4.913 4.340 0.000 0.000 0.269 132 L C 0.665 177.522 176.870 -0.023 0.000 1.084 132 L CA -0.812 54.024 54.840 -0.008 0.000 0.802 132 L CB 0.915 42.956 42.059 -0.030 0.000 1.175 132 L HN -0.069 nan 8.230 nan 0.000 0.448 133 E N 0.423 120.578 120.200 -0.074 0.000 2.609 133 E HA 0.051 4.402 4.350 0.000 0.000 0.208 133 E C 0.650 177.146 176.600 -0.173 0.000 1.013 133 E CA 0.044 56.390 56.400 -0.089 0.000 1.093 133 E CB 0.920 30.578 29.700 -0.070 0.000 1.129 133 E HN 0.513 nan 8.360 nan 0.000 0.450 134 S N -0.072 115.467 115.700 -0.268 0.000 2.631 134 S HA 0.262 4.732 4.470 0.000 0.000 0.217 134 S C 0.655 174.970 174.600 -0.475 0.000 0.958 134 S CA 0.380 58.313 58.200 -0.444 0.000 0.920 134 S CB 0.176 62.956 63.200 -0.700 0.000 0.776 134 S HN 0.394 nan 8.310 nan 0.000 0.517 135 G N -0.049 108.589 108.800 -0.270 0.000 2.846 135 G HA2 0.562 4.523 3.960 0.000 0.000 0.299 135 G HA3 0.562 4.523 3.960 0.000 0.000 0.299 135 G C -1.595 173.144 174.900 -0.267 0.000 1.242 135 G CA -0.734 44.265 45.100 -0.169 0.000 0.800 135 G HN 0.216 nan 8.290 nan 0.000 0.538 136 F N 0.704 120.692 119.950 0.063 0.000 2.404 136 F HA 0.614 5.141 4.527 0.000 0.000 0.339 136 F C 0.499 176.312 175.800 0.022 0.000 1.105 136 F CA -0.528 57.482 58.000 0.017 0.000 1.087 136 F CB 1.682 40.674 39.000 -0.012 0.000 1.143 136 F HN -0.012 nan 8.300 nan 0.000 0.491 137 L N 4.534 125.866 121.223 0.181 0.000 2.322 137 L HA 0.479 4.819 4.340 0.000 0.000 0.279 137 L C -2.343 174.568 176.870 0.068 0.000 1.036 137 L CA -2.183 52.724 54.840 0.112 0.000 0.807 137 L CB 1.524 43.629 42.059 0.076 0.000 1.226 137 L HN 0.300 nan 8.230 nan 0.000 0.433 138 P HA 0.047 nan 4.420 nan 0.000 0.266 138 P C 0.227 177.537 177.300 0.016 0.000 1.195 138 P CA -0.249 62.852 63.100 0.001 0.000 0.768 138 P CB 0.665 32.470 31.700 0.174 0.000 0.838 139 C N 1.221 120.504 119.300 -0.029 0.000 2.446 139 C HA -0.112 4.348 4.460 0.000 0.000 0.277 139 C C 2.551 177.564 174.990 0.038 0.000 1.275 139 C CA 1.338 60.357 59.018 0.002 0.000 1.727 139 C CB -1.535 26.192 27.740 -0.021 0.000 2.010 139 C HN 0.615 nan 8.230 nan 0.000 0.486 140 T N 2.041 116.631 114.554 0.061 0.000 2.614 140 T HA -0.102 4.248 4.350 0.000 0.000 0.263 140 T C -0.273 174.465 174.700 0.063 0.000 1.055 140 T CA 2.008 64.150 62.100 0.070 0.000 1.162 140 T CB -1.502 67.417 68.868 0.085 0.000 0.863 140 T HN 0.371 nan 8.240 nan 0.000 0.414 141 P HA -0.040 nan 4.420 nan 0.000 0.216 141 P C 1.622 178.953 177.300 0.051 0.000 1.150 141 P CA 0.617 63.753 63.100 0.060 0.000 0.837 141 P CB -0.190 31.552 31.700 0.069 0.000 0.786 142 L N -0.103 121.151 121.223 0.050 0.000 2.046 142 L HA -0.034 4.306 4.340 0.000 0.000 0.208 142 L C 2.295 179.188 176.870 0.038 0.000 1.077 142 L CA 2.369 57.234 54.840 0.042 0.000 0.747 142 L CB -1.653 40.430 42.059 0.041 0.000 0.896 142 L HN -0.034 nan 8.230 nan 0.000 0.432 143 G N -0.853 107.971 108.800 0.041 0.000 2.422 143 G HA2 -0.096 3.865 3.960 0.000 0.000 0.218 143 G HA3 -0.096 3.865 3.960 0.000 0.000 0.218 143 G C 0.873 175.800 174.900 0.045 0.000 1.146 143 G CA 0.708 45.833 45.100 0.041 0.000 0.769 143 G HN 0.256 nan 8.290 nan 0.000 0.547 147 L N 2.805 124.069 121.223 0.067 0.000 1.961 147 L HA 0.009 4.349 4.340 0.000 0.000 0.210 147 L C 2.126 179.096 176.870 0.167 0.000 1.072 147 L CA 1.801 56.716 54.840 0.125 0.000 0.749 147 L CB -0.853 41.274 42.059 0.113 0.000 0.889 147 L HN 0.218 nan 8.230 nan 0.000 0.432 148 L N -0.383 120.890 121.223 0.083 0.000 2.043 148 L HA -0.269 4.071 4.340 0.000 0.000 0.212 148 L C 2.604 179.501 176.870 0.045 0.000 1.075 148 L CA 1.848 56.709 54.840 0.035 0.000 0.752 148 L CB -0.736 41.314 42.059 -0.015 0.000 0.891 148 L HN 0.311 nan 8.230 nan 0.000 0.432 149 K N 0.556 120.976 120.400 0.033 0.000 2.209 149 K HA -0.103 4.217 4.320 0.000 0.000 0.204 149 K C 1.958 178.562 176.600 0.007 0.000 1.048 149 K CA 1.295 57.590 56.287 0.014 0.000 0.940 149 K CB -0.214 32.289 32.500 0.006 0.000 0.729 149 K HN 0.250 nan 8.250 nan 0.000 0.451 150 A N -0.562 122.266 122.820 0.014 0.000 1.969 150 A HA -0.100 4.220 4.320 0.000 0.000 0.218 150 A C 1.216 178.697 177.584 -0.172 0.000 1.169 150 A CA 1.142 53.129 52.037 -0.084 0.000 0.635 150 A CB -0.594 18.333 19.000 -0.122 0.000 0.810 150 A HN 0.438 nan 8.150 nan 0.000 0.445 151 Y N -0.033 120.234 120.300 -0.055 0.000 2.532 151 Y HA 0.241 4.791 4.550 0.000 0.000 0.283 151 Y C 0.219 176.057 175.900 -0.103 0.000 1.181 151 Y CA 0.007 58.063 58.100 -0.073 0.000 1.256 151 Y CB -0.321 38.043 38.460 -0.161 0.000 1.112 151 Y HN 0.445 nan 8.280 nan 0.000 0.521 152 E N 0.416 120.632 120.200 0.027 0.000 2.294 152 E HA -0.261 4.089 4.350 0.000 0.000 0.228 152 E C -0.466 176.123 176.600 -0.019 0.000 1.253 152 E CA 0.265 56.669 56.400 0.006 0.000 0.716 152 E CB -1.450 28.260 29.700 0.018 0.000 1.184 152 E HN 0.528 nan 8.360 nan 0.000 0.374 153 I N 1.691 122.221 120.570 -0.068 0.000 2.347 153 I HA 0.025 4.195 4.170 0.000 0.000 0.294 153 I C 0.784 176.868 176.117 -0.054 0.000 1.090 153 I CA -0.289 60.939 61.300 -0.120 0.000 1.314 153 I CB 0.165 38.031 38.000 -0.225 0.000 1.423 153 I HN 0.055 nan 8.210 nan 0.000 0.503 154 D N 6.195 126.579 120.400 -0.026 0.000 2.414 154 D HA 0.112 4.752 4.640 0.000 0.000 0.242 154 D C 0.612 176.906 176.300 -0.010 0.000 1.129 154 D CA 0.338 54.332 54.000 -0.010 0.000 0.885 154 D CB 1.122 41.923 40.800 0.002 0.000 1.198 154 D HN 0.398 nan 8.370 nan 0.000 0.437 155 L N 1.732 122.952 121.223 -0.005 0.000 2.717 155 L HA 0.215 4.556 4.340 0.000 0.000 0.239 155 L C 1.009 177.883 176.870 0.006 0.000 1.086 155 L CA -0.238 54.601 54.840 -0.001 0.000 0.897 155 L CB -0.117 41.941 42.059 -0.001 0.000 1.214 155 L HN 0.464 nan 8.230 nan 0.000 0.508 156 E N 1.329 121.532 120.200 0.006 0.000 2.493 156 E HA 0.103 4.453 4.350 0.000 0.000 0.255 156 E C 1.072 177.678 176.600 0.010 0.000 0.999 156 E CA 0.927 57.331 56.400 0.008 0.000 0.934 156 E CB 0.306 30.011 29.700 0.007 0.000 0.940 156 E HN 0.364 nan 8.360 nan 0.000 0.473 157 G N 4.027 112.835 108.800 0.012 0.000 2.199 157 G HA2 -0.234 3.726 3.960 0.000 0.000 0.254 157 G HA3 -0.234 3.726 3.960 0.000 0.000 0.254 157 G C 0.159 175.068 174.900 0.016 0.000 0.982 157 G CA 0.144 45.253 45.100 0.014 0.000 0.632 157 G HN 0.467 nan 8.290 nan 0.000 0.529 158 K N 1.448 121.858 120.400 0.016 0.000 2.276 158 K HA 0.315 4.635 4.320 0.000 0.000 0.259 158 K C -0.113 176.501 176.600 0.023 0.000 1.001 158 K CA -0.201 56.097 56.287 0.018 0.000 0.927 158 K CB 0.326 32.835 32.500 0.015 0.000 0.969 158 K HN 0.238 nan 8.250 nan 0.000 0.490 159 D N 1.137 121.553 120.400 0.026 0.000 2.411 159 D HA 0.275 4.915 4.640 0.000 0.000 0.225 159 D C -0.475 175.848 176.300 0.039 0.000 1.156 159 D CA -0.099 53.922 54.000 0.035 0.000 0.874 159 D CB 0.916 41.737 40.800 0.035 0.000 1.034 159 D HN 0.393 nan 8.370 nan 0.000 0.502 160 A N 2.190 125.034 122.820 0.040 0.000 2.324 160 A HA 0.644 4.965 4.320 0.000 0.000 0.330 160 A C -0.421 177.189 177.584 0.042 0.000 1.165 160 A CA -0.626 51.433 52.037 0.036 0.000 0.813 160 A CB 1.367 20.383 19.000 0.026 0.000 1.197 160 A HN 0.322 nan 8.150 nan 0.000 0.484 161 V N 3.095 123.031 119.914 0.038 0.000 2.531 161 V HA 0.370 4.490 4.120 0.000 0.000 0.301 161 V C -1.049 175.050 176.094 0.009 0.000 1.034 161 V CA -0.259 62.057 62.300 0.026 0.000 0.865 161 V CB 1.409 33.262 31.823 0.050 0.000 0.995 161 V HN 0.717 nan 8.190 nan 0.000 0.424 162 I N 5.908 126.473 120.570 -0.009 0.000 2.321 162 I HA 0.435 4.605 4.170 0.000 0.000 0.291 162 I C -0.022 176.084 176.117 -0.018 0.000 0.998 162 I CA -0.076 61.222 61.300 -0.003 0.000 1.227 162 I CB 1.371 39.372 38.000 0.002 0.000 1.368 162 I HN 0.392 nan 8.210 nan 0.000 0.466 163 I N 6.155 126.721 120.570 -0.006 0.000 2.297 163 I HA 0.659 4.829 4.170 0.000 0.000 0.291 163 I C 0.535 176.657 176.117 0.008 0.000 1.033 163 I CA -0.261 61.032 61.300 -0.011 0.000 1.253 163 I CB 0.566 38.564 38.000 -0.003 0.000 1.396 163 I HN 0.789 nan 8.210 nan 0.000 0.476 164 G N 4.442 113.254 108.800 0.020 0.000 3.055 164 G HA2 0.172 4.132 3.960 0.000 0.000 0.685 164 G HA3 0.172 4.132 3.960 0.000 0.000 0.685 164 G C -0.482 174.432 174.900 0.024 0.000 1.212 164 G CA -0.327 44.792 45.100 0.032 0.000 0.822 164 G HN 0.862 nan 8.290 nan 0.000 0.610 165 A N 1.410 124.239 122.820 0.014 0.000 2.676 165 A HA 0.754 5.075 4.320 0.000 0.000 0.297 165 A C 1.184 178.736 177.584 -0.053 0.000 1.132 165 A CA 1.026 53.052 52.037 -0.018 0.000 0.972 165 A CB -0.342 18.632 19.000 -0.043 0.000 1.197 165 A HN 2.363 nan 8.150 nan 0.000 0.524 166 S N -0.320 115.352 115.700 -0.048 0.000 2.614 166 S HA 0.163 4.633 4.470 0.000 0.000 0.265 166 S C 0.687 175.235 174.600 -0.087 0.000 1.303 166 S CA -0.322 57.832 58.200 -0.077 0.000 1.000 166 S CB 0.506 63.660 63.200 -0.076 0.000 0.935 166 S HN 0.348 nan 8.310 nan 0.000 0.551 167 N N 0.801 119.416 118.700 -0.141 0.000 2.396 167 N HA 0.072 4.813 4.740 0.000 0.000 0.180 167 N C 1.470 176.859 175.510 -0.202 0.000 1.028 167 N CA 0.802 53.749 53.050 -0.170 0.000 0.893 167 N CB -0.490 37.852 38.487 -0.241 0.000 0.967 167 N HN 0.649 nan 8.380 nan 0.000 0.440 168 I N -0.245 120.193 120.570 -0.220 0.000 2.406 168 I HA -0.112 4.058 4.170 0.000 0.000 0.249 168 I C 1.473 177.642 176.117 0.086 0.000 1.122 168 I CA 0.746 61.972 61.300 -0.123 0.000 1.431 168 I CB 0.273 38.203 38.000 -0.117 0.000 1.087 168 I HN -0.109 nan 8.210 nan 0.000 0.424 169 V N -0.722 119.209 119.914 0.029 0.000 3.658 169 V HA 0.253 4.373 4.120 0.000 0.000 0.197 169 V C 2.225 178.340 176.094 0.034 0.000 1.295 169 V CA 0.755 63.086 62.300 0.051 0.000 1.298 169 V CB -1.018 30.828 31.823 0.038 0.000 1.347 169 V HN 0.280 nan 8.190 nan 0.000 0.548 170 G N 0.837 109.644 108.800 0.012 0.000 2.514 170 G HA2 -0.263 3.697 3.960 0.000 0.000 0.217 170 G HA3 -0.263 3.697 3.960 0.000 0.000 0.217 170 G C 1.620 176.527 174.900 0.011 0.000 1.198 170 G CA 1.445 46.551 45.100 0.010 0.000 0.780 170 G HN 0.432 nan 8.290 nan 0.000 0.565 171 R N 0.888 121.389 120.500 0.001 0.000 2.070 171 R HA 0.011 4.352 4.340 0.000 0.000 0.233 171 R C -1.055 175.260 176.300 0.025 0.000 1.137 171 R CA 0.916 57.019 56.100 0.004 0.000 0.945 171 R CB -1.471 28.821 30.300 -0.014 0.000 0.845 171 R HN 0.385 nan 8.270 nan 0.000 0.430 178 L N 1.251 122.486 121.223 0.020 0.000 2.109 178 L HA 0.072 4.412 4.340 0.000 0.000 0.207 178 L C 1.924 178.805 176.870 0.019 0.000 1.086 178 L CA 1.944 56.796 54.840 0.020 0.000 0.760 178 L CB -0.585 41.486 42.059 0.021 0.000 0.910 178 L HN 0.221 nan 8.230 nan 0.000 0.437 179 N N 0.549 119.261 118.700 0.020 0.000 2.223 179 N HA -0.082 4.659 4.740 0.000 0.000 0.185 179 N C 1.637 177.155 175.510 0.014 0.000 1.016 179 N CA 1.348 54.409 53.050 0.018 0.000 0.863 179 N CB -0.407 38.093 38.487 0.021 0.000 0.983 179 N HN 0.497 nan 8.380 nan 0.000 0.429 180 A N -0.206 122.623 122.820 0.014 0.000 2.235 180 A HA 0.381 4.701 4.320 0.000 0.000 0.208 180 A C 1.491 179.081 177.584 0.010 0.000 1.172 180 A CA 0.843 52.886 52.037 0.010 0.000 0.786 180 A CB -0.542 18.464 19.000 0.010 0.000 0.804 180 A HN 0.342 nan 8.150 nan 0.000 0.479 181 G N -2.241 106.566 108.800 0.012 0.000 2.157 181 G HA2 0.076 4.036 3.960 0.000 0.000 0.248 181 G HA3 0.076 4.036 3.960 0.000 0.000 0.248 181 G C 0.449 175.358 174.900 0.014 0.000 0.979 181 G CA 0.322 45.429 45.100 0.012 0.000 0.650 181 G HN 1.568 nan 8.290 nan 0.000 0.529 182 A N -0.193 122.636 122.820 0.015 0.000 2.332 182 A HA 0.742 5.062 4.320 0.000 0.000 0.258 182 A C 0.688 178.285 177.584 0.021 0.000 1.087 182 A CA 0.899 52.947 52.037 0.017 0.000 0.802 182 A CB 0.499 19.509 19.000 0.017 0.000 1.042 182 A HN 0.717 nan 8.150 nan 0.000 0.489 183 T N 1.127 115.696 114.554 0.024 0.000 2.806 183 T HA 0.491 4.842 4.350 0.000 0.000 0.290 183 T C -0.018 174.702 174.700 0.034 0.000 0.966 183 T CA -0.064 62.053 62.100 0.029 0.000 1.060 183 T CB 0.636 69.523 68.868 0.033 0.000 0.927 183 T HN 1.193 nan 8.240 nan 0.000 0.485 184 V N 0.963 120.897 119.914 0.034 0.000 2.604 184 V HA 0.873 4.993 4.120 0.000 0.000 0.305 184 V C -0.384 175.729 176.094 0.032 0.000 1.043 184 V CA -0.714 61.604 62.300 0.030 0.000 0.888 184 V CB 2.148 33.983 31.823 0.021 0.000 0.995 184 V HN 0.754 nan 8.190 nan 0.000 0.429 185 S N 3.085 118.798 115.700 0.022 0.000 2.502 185 S HA 0.742 5.212 4.470 0.000 0.000 0.304 185 S C -0.523 174.024 174.600 -0.089 0.000 1.097 185 S CA -0.579 57.606 58.200 -0.024 0.000 1.045 185 S CB 1.725 64.938 63.200 0.022 0.000 1.019 185 S HN 0.836 nan 8.310 nan 0.000 0.481 186 V N 2.943 122.793 119.914 -0.107 0.000 2.357 186 V HA 0.396 4.517 4.120 0.000 0.000 0.284 186 V C -0.109 175.906 176.094 -0.131 0.000 1.018 186 V CA -0.628 61.629 62.300 -0.072 0.000 0.841 186 V CB 0.562 32.385 31.823 0.000 0.000 0.991 186 V HN 1.006 nan 8.190 nan 0.000 0.437 187 C N 4.537 123.735 119.300 -0.170 0.000 2.470 187 C HA 0.983 5.443 4.460 0.000 0.000 0.341 187 C C 0.070 174.990 174.990 -0.115 0.000 1.190 187 C CA -0.374 58.467 59.018 -0.296 0.000 1.904 187 C CB 1.116 28.654 27.740 -0.338 0.000 2.354 187 C HN 1.162 nan 8.230 nan 0.000 0.509 188 H N -1.581 117.434 119.070 -0.092 0.000 2.917 188 H HA 0.444 5.000 4.556 0.000 0.000 0.269 188 H C 0.373 175.679 175.328 -0.038 0.000 1.488 188 H CA -0.863 55.151 56.048 -0.056 0.000 1.173 188 H CB -0.213 29.517 29.762 -0.053 0.000 1.868 188 H HN 0.254 nan 8.280 nan 0.000 0.600 189 I N 0.260 120.923 120.570 0.154 0.000 2.381 189 I HA -0.188 3.983 4.170 0.000 0.000 0.255 189 I C 1.190 177.343 176.117 0.059 0.000 1.140 189 I CA 1.726 63.073 61.300 0.079 0.000 1.404 189 I CB -0.487 37.557 38.000 0.074 0.000 1.075 189 I HN 0.586 nan 8.210 nan 0.000 0.433 190 K N -0.691 119.787 120.400 0.131 0.000 2.367 190 K HA 0.135 4.455 4.320 0.000 0.000 0.194 190 K C 0.476 177.018 176.600 -0.097 0.000 1.027 190 K CA 0.115 56.443 56.287 0.068 0.000 1.075 190 K CB -0.006 32.628 32.500 0.222 0.000 0.845 190 K HN 0.233 nan 8.250 nan 0.000 0.529 191 T N 2.678 117.051 114.554 -0.302 0.000 2.831 191 T HA 0.003 4.353 4.350 0.000 0.000 0.291 191 T C 1.027 175.685 174.700 -0.071 0.000 0.981 191 T CA 0.437 62.387 62.100 -0.250 0.000 1.174 191 T CB 0.763 69.435 68.868 -0.328 0.000 0.929 191 T HN 0.143 nan 8.240 nan 0.000 0.532 192 K N 2.422 122.815 120.400 -0.013 0.000 1.987 192 K HA -0.137 4.183 4.320 0.000 0.000 0.216 192 K C 0.756 177.372 176.600 0.025 0.000 1.051 192 K CA 1.516 57.812 56.287 0.015 0.000 0.942 192 K CB 0.051 32.570 32.500 0.030 0.000 0.722 192 K HN 0.551 nan 8.250 nan 0.000 0.444 193 D N -0.292 120.144 120.400 0.059 0.000 2.375 193 D HA 0.088 4.728 4.640 0.000 0.000 0.259 193 D C 0.229 176.599 176.300 0.117 0.000 1.235 193 D CA -0.257 53.778 54.000 0.058 0.000 0.924 193 D CB 0.928 41.745 40.800 0.029 0.000 1.143 193 D HN -0.138 nan 8.370 nan 0.000 0.529 194 L N 2.390 123.667 121.223 0.091 0.000 2.043 194 L HA -0.148 4.193 4.340 0.000 0.000 0.212 194 L C 1.944 178.895 176.870 0.135 0.000 1.075 194 L CA 1.859 56.768 54.840 0.115 0.000 0.752 194 L CB -0.554 41.528 42.059 0.039 0.000 0.891 194 L HN 0.400 nan 8.230 nan 0.000 0.432 195 S N -0.562 115.180 115.700 0.071 0.000 2.402 195 S HA -0.237 4.233 4.470 0.000 0.000 0.233 195 S C 1.849 176.464 174.600 0.026 0.000 1.030 195 S CA 1.510 59.736 58.200 0.043 0.000 1.003 195 S CB -0.713 62.498 63.200 0.018 0.000 0.813 195 S HN 0.495 nan 8.310 nan 0.000 0.477 196 L N 0.361 121.584 121.223 0.001 0.000 2.127 196 L HA -0.094 4.246 4.340 0.000 0.000 0.211 196 L C 1.852 178.613 176.870 -0.182 0.000 1.089 196 L CA 1.737 56.506 54.840 -0.118 0.000 0.757 196 L CB -0.500 41.434 42.059 -0.208 0.000 0.899 196 L HN 0.237 nan 8.230 nan 0.000 0.434 197 Y N -0.682 119.609 120.300 -0.016 0.000 2.347 197 Y HA -0.078 4.472 4.550 0.000 0.000 0.294 197 Y C 2.773 178.668 175.900 -0.008 0.000 1.117 197 Y CA 1.432 59.524 58.100 -0.013 0.000 1.184 197 Y CB -0.826 37.623 38.460 -0.018 0.000 1.047 197 Y HN 0.348 nan 8.280 nan 0.000 0.546 198 T N -1.524 113.118 114.554 0.147 0.000 2.857 198 T HA -0.111 4.239 4.350 0.000 0.000 0.266 198 T C 1.861 176.587 174.700 0.044 0.000 1.048 198 T CA 0.953 63.103 62.100 0.083 0.000 1.139 198 T CB -0.224 68.682 68.868 0.064 0.000 0.874 198 T HN 0.210 nan 8.240 nan 0.000 0.455 199 R N 1.561 122.075 120.500 0.024 0.000 2.148 199 R HA -0.030 4.310 4.340 0.000 0.000 0.227 199 R C 2.662 178.963 176.300 0.003 0.000 1.103 199 R CA 1.566 57.669 56.100 0.006 0.000 0.983 199 R CB -0.229 30.066 30.300 -0.008 0.000 0.874 199 R HN 0.770 nan 8.270 nan 0.000 0.451 200 Q N -0.224 119.578 119.800 0.002 0.000 2.319 200 Q HA 0.277 4.617 4.340 0.000 0.000 0.202 200 Q C -0.195 175.817 176.000 0.019 0.000 0.896 200 Q CA -0.137 55.666 55.803 -0.000 0.000 0.942 200 Q CB 0.767 29.493 28.738 -0.021 0.000 1.083 200 Q HN 0.029 nan 8.270 nan 0.000 0.510 201 A N 1.199 124.039 122.820 0.032 0.000 2.328 201 A HA 0.193 4.513 4.320 0.000 0.000 0.284 201 A C 0.009 177.611 177.584 0.031 0.000 1.160 201 A CA -0.568 51.493 52.037 0.041 0.000 0.818 201 A CB 0.590 19.622 19.000 0.055 0.000 1.087 201 A HN 0.169 nan 8.150 nan 0.000 0.504 202 D N 0.713 121.131 120.400 0.031 0.000 2.123 202 D HA -0.000 4.640 4.640 0.000 0.000 0.200 202 D C 0.203 176.521 176.300 0.031 0.000 0.976 202 D CA 1.328 55.346 54.000 0.029 0.000 0.831 202 D CB 0.045 40.861 40.800 0.027 0.000 0.974 202 D HN 0.386 nan 8.370 nan 0.000 0.469 203 L N 0.681 121.922 121.223 0.030 0.000 2.381 203 L HA 0.427 4.767 4.340 0.000 0.000 0.274 203 L C -1.431 175.457 176.870 0.029 0.000 0.988 203 L CA -0.527 54.329 54.840 0.027 0.000 0.824 203 L CB 1.898 43.968 42.059 0.018 0.000 1.263 203 L HN -0.191 nan 8.230 nan 0.000 0.410 204 I N 6.240 126.827 120.570 0.029 0.000 2.418 204 I HA 0.403 4.574 4.170 0.000 0.000 0.287 204 I C -0.848 175.286 176.117 0.028 0.000 1.008 204 I CA -0.721 60.597 61.300 0.030 0.000 1.104 204 I CB 1.836 39.855 38.000 0.032 0.000 1.264 204 I HN 0.393 nan 8.210 nan 0.000 0.438 205 I N 7.218 127.803 120.570 0.025 0.000 2.312 205 I HA 0.305 4.475 4.170 0.000 0.000 0.290 205 I C 0.072 176.204 176.117 0.027 0.000 1.008 205 I CA -0.742 60.574 61.300 0.027 0.000 1.226 205 I CB 1.281 39.296 38.000 0.025 0.000 1.371 205 I HN 0.142 nan 8.210 nan 0.000 0.468 206 V N 5.534 125.467 119.914 0.032 0.000 2.394 206 V HA 0.740 4.860 4.120 0.000 0.000 0.282 206 V C 0.600 176.713 176.094 0.033 0.000 1.031 206 V CA -0.517 61.802 62.300 0.031 0.000 0.881 206 V CB 1.280 33.125 31.823 0.037 0.000 0.982 206 V HN 0.885 nan 8.190 nan 0.000 0.451 207 A N 3.422 126.258 122.820 0.028 0.000 3.474 207 A HA 0.768 5.088 4.320 0.000 0.000 0.251 207 A C 0.620 178.216 177.584 0.021 0.000 1.062 207 A CA 0.489 52.542 52.037 0.027 0.000 0.945 207 A CB 0.582 19.597 19.000 0.027 0.000 1.296 207 A HN 1.031 nan 8.150 nan 0.000 0.592 208 A N -0.386 122.447 122.820 0.022 0.000 2.026 208 A HA 0.549 4.869 4.320 0.000 0.000 0.201 208 A C 1.561 179.156 177.584 0.017 0.000 1.318 208 A CA 0.844 52.892 52.037 0.019 0.000 0.857 208 A CB -0.162 18.850 19.000 0.020 0.000 0.939 208 A HN 2.241 nan 8.150 nan 0.000 0.476 209 G N -1.105 107.708 108.800 0.022 0.000 2.303 209 G HA2 -0.147 3.813 3.960 0.000 0.000 0.260 209 G HA3 -0.147 3.813 3.960 0.000 0.000 0.260 209 G C -0.264 174.649 174.900 0.022 0.000 1.106 209 G CA -0.003 45.110 45.100 0.023 0.000 0.900 209 G HN 0.901 nan 8.290 nan 0.000 0.495 210 C N 0.245 119.560 119.300 0.024 0.000 2.505 210 C HA 0.512 4.972 4.460 0.000 0.000 0.342 210 C C 0.741 175.746 174.990 0.026 0.000 1.121 210 C CA -0.876 58.156 59.018 0.022 0.000 1.306 210 C CB 1.079 28.831 27.740 0.020 0.000 1.897 210 C HN 0.621 nan 8.230 nan 0.000 0.446 211 V N 5.529 125.458 119.914 0.026 0.000 2.673 211 V HA 0.121 4.241 4.120 0.000 0.000 0.303 211 V C 0.850 176.961 176.094 0.029 0.000 1.046 211 V CA 0.662 62.979 62.300 0.028 0.000 1.126 211 V CB 0.315 32.154 31.823 0.026 0.000 0.934 211 V HN 1.008 nan 8.190 nan 0.000 0.487 212 N N 1.570 120.291 118.700 0.035 0.000 2.708 212 N HA -0.220 4.521 4.740 0.000 0.000 0.249 212 N C 0.594 176.120 175.510 0.028 0.000 1.097 212 N CA 0.924 53.994 53.050 0.034 0.000 0.710 212 N CB -0.917 37.588 38.487 0.030 0.000 1.032 212 N HN 0.650 nan 8.380 nan 0.000 0.551 213 L N -0.475 120.765 121.223 0.028 0.000 2.083 213 L HA 0.092 4.433 4.340 0.000 0.000 0.209 213 L C 0.801 177.685 176.870 0.024 0.000 1.083 213 L CA 1.638 56.492 54.840 0.024 0.000 0.752 213 L CB -0.070 42.003 42.059 0.023 0.000 0.899 213 L HN 0.365 nan 8.230 nan 0.000 0.433 214 L N 1.046 122.285 121.223 0.028 0.000 2.287 214 L HA 0.455 4.795 4.340 0.000 0.000 0.287 214 L C -0.363 176.520 176.870 0.021 0.000 1.022 214 L CA -0.147 54.708 54.840 0.025 0.000 0.814 214 L CB 0.802 42.879 42.059 0.029 0.000 1.217 214 L HN 0.154 nan 8.230 nan 0.000 0.420 215 R N 2.165 122.673 120.500 0.013 0.000 2.892 215 R HA 0.457 4.798 4.340 0.000 0.000 0.265 215 R C 1.180 177.478 176.300 -0.003 0.000 1.025 215 R CA -0.112 55.992 56.100 0.006 0.000 0.982 215 R CB 1.282 31.587 30.300 0.008 0.000 1.185 215 R HN 0.719 nan 8.270 nan 0.000 0.484 216 S N 0.183 115.876 115.700 -0.012 0.000 2.389 216 S HA -0.231 4.239 4.470 0.000 0.000 0.231 216 S C 0.771 175.363 174.600 -0.014 0.000 1.052 216 S CA 1.678 59.866 58.200 -0.020 0.000 1.053 216 S CB -0.807 62.379 63.200 -0.024 0.000 0.886 216 S HN 0.788 nan 8.310 nan 0.000 0.456 220 K N 1.413 121.812 120.400 -0.001 0.000 2.098 220 K HA 0.611 4.931 4.320 0.000 0.000 0.257 220 K C -0.067 176.528 176.600 -0.009 0.000 0.999 220 K CA -0.526 55.758 56.287 -0.005 0.000 0.924 220 K CB 1.121 33.620 32.500 -0.000 0.000 1.028 220 K HN 0.698 nan 8.250 nan 0.000 0.466 221 E N 0.819 121.011 120.200 -0.013 0.000 2.529 221 E HA -0.010 4.340 4.350 0.000 0.000 0.259 221 E C 0.808 177.401 176.600 -0.012 0.000 0.966 221 E CA 1.612 58.002 56.400 -0.018 0.000 0.937 221 E CB 0.510 30.200 29.700 -0.018 0.000 0.923 221 E HN 0.945 nan 8.360 nan 0.000 0.468 222 G N 2.100 110.889 108.800 -0.017 0.000 2.136 222 G HA2 -0.281 3.679 3.960 0.000 0.000 0.242 222 G HA3 -0.281 3.679 3.960 0.000 0.000 0.242 222 G C 0.379 175.291 174.900 0.019 0.000 0.989 222 G CA 0.283 45.380 45.100 -0.005 0.000 0.682 222 G HN 0.516 nan 8.290 nan 0.000 0.522 223 V N 0.438 120.359 119.914 0.012 0.000 2.843 223 V HA 0.525 4.645 4.120 0.000 0.000 0.305 223 V C 0.814 176.936 176.094 0.046 0.000 1.065 223 V CA -0.110 62.205 62.300 0.025 0.000 1.116 223 V CB 0.743 32.574 31.823 0.013 0.000 0.968 223 V HN 0.312 nan 8.190 nan 0.000 0.487 224 I N 6.323 126.928 120.570 0.059 0.000 2.315 224 I HA 0.407 4.577 4.170 0.000 0.000 0.291 224 I C -0.336 175.807 176.117 0.044 0.000 1.006 224 I CA -0.021 61.323 61.300 0.074 0.000 1.265 224 I CB 1.501 39.535 38.000 0.056 0.000 1.387 224 I HN 0.282 nan 8.210 nan 0.000 0.475 225 V N 7.187 127.128 119.914 0.045 0.000 2.444 225 V HA 0.425 4.545 4.120 0.000 0.000 0.294 225 V C -0.275 175.848 176.094 0.047 0.000 1.022 225 V CA -0.719 61.605 62.300 0.040 0.000 0.850 225 V CB 1.969 33.813 31.823 0.035 0.000 0.992 225 V HN 0.385 nan 8.190 nan 0.000 0.426 226 V N 3.723 123.662 119.914 0.042 0.000 2.357 226 V HA 0.430 4.551 4.120 0.000 0.000 0.284 226 V C -0.591 175.533 176.094 0.051 0.000 1.018 226 V CA -0.399 61.927 62.300 0.043 0.000 0.841 226 V CB 1.824 33.665 31.823 0.031 0.000 0.991 226 V HN 0.885 nan 8.190 nan 0.000 0.437 227 D N 4.075 124.512 120.400 0.062 0.000 2.427 227 D HA 0.332 4.972 4.640 0.000 0.000 0.226 227 D C 0.490 176.822 176.300 0.053 0.000 1.076 227 D CA -0.166 53.871 54.000 0.063 0.000 0.849 227 D CB 2.100 42.950 40.800 0.083 0.000 1.052 227 D HN 0.230 nan 8.370 nan 0.000 0.515 228 V N 2.860 122.804 119.914 0.050 0.000 3.052 228 V HA 0.190 4.310 4.120 0.000 0.000 0.254 228 V C 1.611 177.738 176.094 0.056 0.000 1.100 228 V CA 0.651 62.982 62.300 0.052 0.000 1.112 228 V CB -0.232 31.621 31.823 0.049 0.000 0.738 228 V HN 0.620 nan 8.190 nan 0.000 0.469 229 G N 0.341 109.171 108.800 0.050 0.000 2.491 229 G HA2 0.404 4.364 3.960 0.000 0.000 0.238 229 G HA3 0.404 4.364 3.960 0.000 0.000 0.238 229 G C -0.643 174.290 174.900 0.055 0.000 1.277 229 G CA 0.034 45.164 45.100 0.051 0.000 0.851 229 G HN 0.317 nan 8.290 nan 0.000 0.573 230 I N 2.208 122.819 120.570 0.067 0.000 2.497 230 I HA 0.236 4.406 4.170 0.000 0.000 0.284 230 I C -0.704 175.453 176.117 0.067 0.000 1.060 230 I CA -0.576 60.766 61.300 0.071 0.000 1.071 230 I CB 1.516 39.586 38.000 0.116 0.000 1.216 230 I HN 0.415 nan 8.210 nan 0.000 0.442 231 N N 5.762 124.488 118.700 0.042 0.000 2.238 231 N HA 0.478 5.218 4.740 0.000 0.000 0.302 231 N C -1.051 174.474 175.510 0.025 0.000 1.072 231 N CA -0.884 52.188 53.050 0.037 0.000 0.792 231 N CB 3.118 41.624 38.487 0.031 0.000 1.425 231 N HN 0.453 nan 8.380 nan 0.000 0.478 232 R N 2.387 122.902 120.500 0.026 0.000 2.295 232 R HA 0.448 4.788 4.340 0.000 0.000 0.324 232 R C -0.259 176.050 176.300 0.014 0.000 0.968 232 R CA -0.421 55.689 56.100 0.016 0.000 0.837 232 R CB 0.738 31.048 30.300 0.017 0.000 1.133 232 R HN 0.500 nan 8.270 nan 0.000 0.450 233 L N 2.353 123.581 121.223 0.010 0.000 2.642 233 L HA 0.195 4.536 4.340 0.000 0.000 0.229 233 L C 1.590 178.465 176.870 0.008 0.000 1.179 233 L CA -0.845 54.001 54.840 0.010 0.000 0.834 233 L CB 0.444 42.508 42.059 0.008 0.000 1.515 233 L HN 0.664 nan 8.230 nan 0.000 0.512 234 E N 0.085 120.290 120.200 0.008 0.000 2.058 234 E HA -0.201 4.149 4.350 0.000 0.000 0.194 234 E C 2.077 178.679 176.600 0.005 0.000 0.997 234 E CA 1.549 57.953 56.400 0.007 0.000 0.801 234 E CB -0.363 29.341 29.700 0.007 0.000 0.746 234 E HN 0.622 nan 8.360 nan 0.000 0.450 235 S N -0.703 114.999 115.700 0.004 0.000 2.444 235 S HA -0.225 4.246 4.470 0.000 0.000 0.244 235 S C 1.545 176.144 174.600 -0.002 0.000 1.025 235 S CA 1.904 60.104 58.200 0.001 0.000 0.995 235 S CB -0.453 62.747 63.200 0.000 0.000 0.781 235 S HN 0.542 nan 8.310 nan 0.000 0.496 236 G N 0.389 109.188 108.800 -0.001 0.000 2.205 236 G HA2 -0.339 3.621 3.960 0.000 0.000 0.261 236 G HA3 -0.339 3.621 3.960 0.000 0.000 0.261 236 G C 0.154 175.049 174.900 -0.009 0.000 0.980 236 G CA 0.625 45.723 45.100 -0.004 0.000 0.632 236 G HN 0.736 nan 8.290 nan 0.000 0.533 237 K N 1.034 121.429 120.400 -0.008 0.000 2.416 237 K HA 0.425 4.745 4.320 0.000 0.000 0.283 237 K C 0.582 177.174 176.600 -0.014 0.000 1.037 237 K CA -0.383 55.896 56.287 -0.014 0.000 0.995 237 K CB 0.006 32.499 32.500 -0.011 0.000 0.938 237 K HN 0.296 nan 8.250 nan 0.000 0.475 238 I N 5.330 125.886 120.570 -0.023 0.000 2.352 238 I HA 0.121 4.291 4.170 0.000 0.000 0.290 238 I C 0.008 176.109 176.117 -0.026 0.000 1.036 238 I CA -0.469 60.818 61.300 -0.022 0.000 1.336 238 I CB 1.292 39.272 38.000 -0.033 0.000 1.407 238 I HN 0.394 nan 8.210 nan 0.000 0.497 239 V N 5.751 125.659 119.914 -0.011 0.000 3.155 239 V HA 0.783 4.903 4.120 0.000 0.000 0.313 239 V C 0.477 176.575 176.094 0.008 0.000 1.162 239 V CA -0.294 62.000 62.300 -0.009 0.000 1.048 239 V CB 2.192 34.018 31.823 0.005 0.000 1.092 239 V HN 0.830 nan 8.190 nan 0.000 0.447 240 G N 0.269 109.080 108.800 0.018 0.000 2.574 240 G HA2 0.270 4.230 3.960 0.000 0.000 0.248 240 G HA3 0.270 4.230 3.960 0.000 0.000 0.248 240 G C -0.015 174.912 174.900 0.044 0.000 1.422 240 G CA 0.232 45.353 45.100 0.035 0.000 1.051 240 G HN 0.674 nan 8.290 nan 0.000 0.560 241 D N -1.124 119.306 120.400 0.050 0.000 2.367 241 D HA 0.105 4.745 4.640 0.000 0.000 0.207 241 D C 0.791 177.122 176.300 0.052 0.000 1.034 241 D CA 0.242 54.270 54.000 0.045 0.000 0.861 241 D CB 0.749 41.573 40.800 0.039 0.000 0.943 241 D HN -0.001 nan 8.370 nan 0.000 0.515 242 V N 1.521 121.478 119.914 0.071 0.000 2.539 242 V HA 0.093 4.213 4.120 0.000 0.000 0.292 242 V C 0.124 176.278 176.094 0.100 0.000 1.045 242 V CA -0.931 61.418 62.300 0.081 0.000 0.945 242 V CB 1.919 33.804 31.823 0.103 0.000 0.993 242 V HN -0.108 nan 8.190 nan 0.000 0.464 243 D N 2.637 123.081 120.400 0.074 0.000 2.416 243 D HA 0.035 4.675 4.640 0.000 0.000 0.240 243 D C 0.650 177.007 176.300 0.094 0.000 1.250 243 D CA -0.078 53.969 54.000 0.079 0.000 0.967 243 D CB 0.140 40.965 40.800 0.041 0.000 1.059 243 D HN 0.437 nan 8.370 nan 0.000 0.512 244 F N 3.401 123.354 119.950 0.005 0.000 2.134 244 F HA -0.159 4.368 4.527 0.000 0.000 0.299 244 F C 1.846 177.646 175.800 0.001 0.000 1.097 244 F CA 1.198 59.200 58.000 0.003 0.000 1.264 244 F CB 0.291 39.293 39.000 0.004 0.000 1.001 244 F HN 0.275 nan 8.300 nan 0.000 0.479 245 E N 0.683 120.949 120.200 0.111 0.000 2.021 245 E HA -0.224 4.126 4.350 0.000 0.000 0.200 245 E C 2.123 178.661 176.600 -0.104 0.000 1.015 245 E CA 1.821 58.226 56.400 0.009 0.000 0.824 245 E CB -0.653 29.085 29.700 0.063 0.000 0.762 245 E HN 0.469 nan 8.360 nan 0.000 0.454 246 E N 0.139 120.302 120.200 -0.062 0.000 2.158 246 E HA -0.044 4.306 4.350 0.000 0.000 0.191 246 E C 2.314 178.853 176.600 -0.103 0.000 0.982 246 E CA 0.362 56.722 56.400 -0.067 0.000 0.823 246 E CB -0.193 29.489 29.700 -0.031 0.000 0.766 246 E HN 0.097 nan 8.360 nan 0.000 0.468 247 V N 1.732 121.571 119.914 -0.126 0.000 2.591 247 V HA -0.154 3.966 4.120 0.000 0.000 0.249 247 V C 2.469 178.438 176.094 -0.207 0.000 1.053 247 V CA 1.571 63.794 62.300 -0.128 0.000 1.068 247 V CB -0.606 31.170 31.823 -0.078 0.000 0.689 247 V HN 0.292 nan 8.190 nan 0.000 0.462 248 S N 1.964 117.431 115.700 -0.389 0.000 2.402 248 S HA -0.251 4.220 4.470 0.000 0.000 0.229 248 S C 1.939 176.376 174.600 -0.271 0.000 1.021 248 S CA 1.467 59.386 58.200 -0.469 0.000 0.974 248 S CB -0.529 62.090 63.200 -0.969 0.000 0.800 248 S HN 0.813 nan 8.310 nan 0.000 0.484 249 K N 1.677 121.950 120.400 -0.211 0.000 2.209 249 K HA -0.052 4.268 4.320 0.000 0.000 0.204 249 K C 1.562 178.099 176.600 -0.106 0.000 1.048 249 K CA 1.197 57.404 56.287 -0.135 0.000 0.940 249 K CB -0.321 32.119 32.500 -0.100 0.000 0.729 249 K HN 0.374 nan 8.250 nan 0.000 0.451 250 K N 1.026 121.364 120.400 -0.103 0.000 2.374 250 K HA 0.155 4.475 4.320 0.000 0.000 0.196 250 K C -0.243 176.315 176.600 -0.069 0.000 1.023 250 K CA -0.136 56.107 56.287 -0.073 0.000 1.103 250 K CB 0.820 33.285 32.500 -0.057 0.000 0.848 250 K HN -0.010 nan 8.250 nan 0.000 0.528 251 S N 0.807 116.453 115.700 -0.090 0.000 2.489 251 S HA 0.079 4.550 4.470 0.000 0.000 0.291 251 S C 1.106 175.652 174.600 -0.090 0.000 1.151 251 S CA -0.716 57.442 58.200 -0.069 0.000 1.082 251 S CB 1.768 64.926 63.200 -0.070 0.000 1.019 251 S HN 0.250 nan 8.310 nan 0.000 0.492 252 S N 2.013 117.677 115.700 -0.061 0.000 2.368 252 S HA -0.013 4.457 4.470 0.000 0.000 0.224 252 S C -0.076 174.298 174.600 -0.377 0.000 1.029 252 S CA 0.814 58.916 58.200 -0.163 0.000 0.988 252 S CB -0.438 62.754 63.200 -0.013 0.000 0.838 252 S HN 0.718 nan 8.310 nan 0.000 0.462 253 Y N -0.002 120.255 120.300 -0.071 0.000 2.492 253 Y HA 0.769 5.320 4.550 0.000 0.000 0.346 253 Y C -0.560 175.287 175.900 -0.088 0.000 0.997 253 Y CA -1.217 56.816 58.100 -0.112 0.000 1.025 253 Y CB 1.944 40.303 38.460 -0.167 0.000 1.263 253 Y HN 0.217 nan 8.280 nan 0.000 0.454 254 I N 1.881 122.496 120.570 0.076 0.000 2.743 254 I HA 0.333 4.503 4.170 0.000 0.000 0.292 254 I C -0.898 175.294 176.117 0.125 0.000 1.343 254 I CA -0.578 60.771 61.300 0.082 0.000 1.038 254 I CB 2.006 40.035 38.000 0.048 0.000 1.311 254 I HN 0.733 nan 8.210 nan 0.000 0.426 255 T N 5.526 120.150 114.554 0.117 0.000 2.834 255 T HA 0.453 4.803 4.350 0.000 0.000 0.298 255 T C -2.383 172.408 174.700 0.151 0.000 0.966 255 T CA -1.132 61.031 62.100 0.105 0.000 1.141 255 T CB 0.538 69.448 68.868 0.070 0.000 0.905 255 T HN 0.377 nan 8.240 nan 0.000 0.535 256 P HA 0.377 nan 4.420 nan 0.000 0.272 256 P C -0.924 176.293 177.300 -0.138 0.000 1.240 256 P CA -0.582 62.421 63.100 -0.162 0.000 0.791 256 P CB 0.770 32.369 31.700 -0.168 0.000 0.978 257 V N 2.563 122.334 119.914 -0.239 0.000 2.569 257 V HA 0.312 4.433 4.120 0.000 0.000 0.301 257 V C -1.740 174.257 176.094 -0.162 0.000 1.044 257 V CA -1.341 60.879 62.300 -0.133 0.000 0.874 257 V CB 1.545 33.329 31.823 -0.066 0.000 1.002 257 V HN 0.649 nan 8.190 nan 0.000 0.424 258 P HA 0.508 nan 4.420 nan 0.000 0.293 258 P C 0.625 177.882 177.300 -0.072 0.000 1.304 258 P CA 0.433 63.487 63.100 -0.076 0.000 0.767 258 P CB 0.968 32.629 31.700 -0.064 0.000 1.247 259 G N -2.485 106.291 108.800 -0.040 0.000 2.134 259 G HA2 -0.081 3.879 3.960 0.000 0.000 0.209 259 G HA3 -0.081 3.879 3.960 0.000 0.000 0.209 259 G C 0.525 175.426 174.900 0.001 0.000 0.993 259 G CA 0.302 45.388 45.100 -0.022 0.000 0.669 259 G HN 0.887 nan 8.290 nan 0.000 0.519 260 G N -0.700 108.103 108.800 0.005 0.000 2.508 260 G HA2 0.408 4.368 3.960 0.000 0.000 0.217 260 G HA3 0.408 4.368 3.960 0.000 0.000 0.217 260 G C 1.380 176.304 174.900 0.039 0.000 2.004 260 G CA 0.996 46.113 45.100 0.029 0.000 0.750 260 G HN 0.702 nan 8.290 nan 0.000 0.730 261 V N 1.924 121.862 119.914 0.039 0.000 2.488 261 V HA 0.053 4.174 4.120 0.000 0.000 0.246 261 V C 3.088 179.211 176.094 0.047 0.000 1.046 261 V CA 1.910 64.238 62.300 0.047 0.000 1.053 261 V CB -0.762 31.091 31.823 0.051 0.000 0.679 261 V HN 0.502 nan 8.190 nan 0.000 0.458 262 G N 1.232 110.056 108.800 0.040 0.000 2.553 262 G HA2 -0.177 3.783 3.960 0.000 0.000 0.218 262 G HA3 -0.177 3.783 3.960 0.000 0.000 0.218 262 G C -1.074 173.845 174.900 0.032 0.000 1.195 262 G CA 0.639 45.763 45.100 0.040 0.000 0.779 262 G HN 0.460 nan 8.290 nan 0.000 0.577 266 I N 2.926 123.519 120.570 0.039 0.000 2.194 266 I HA 0.006 4.176 4.170 0.000 0.000 0.246 266 I C 1.956 178.082 176.117 0.015 0.000 1.093 266 I CA 1.341 62.658 61.300 0.027 0.000 1.355 266 I CB -1.830 36.183 38.000 0.021 0.000 1.046 266 I HN 0.408 nan 8.210 nan 0.000 0.413 270 L N 0.260 121.481 121.223 -0.004 0.000 2.027 270 L HA -0.055 4.285 4.340 0.000 0.000 0.206 270 L C 2.211 179.084 176.870 0.004 0.000 1.074 270 L CA 1.922 56.760 54.840 -0.003 0.000 0.745 270 L CB -0.485 41.571 42.059 -0.006 0.000 0.898 270 L HN 0.372 nan 8.230 nan 0.000 0.433 271 E N 0.390 120.597 120.200 0.011 0.000 2.085 271 E HA -0.230 4.120 4.350 0.000 0.000 0.194 271 E C 1.968 178.600 176.600 0.054 0.000 0.994 271 E CA 1.405 57.818 56.400 0.021 0.000 0.801 271 E CB 0.036 29.749 29.700 0.021 0.000 0.743 271 E HN 0.414 nan 8.360 nan 0.000 0.453 272 N N -0.297 118.448 118.700 0.075 0.000 2.120 272 N HA -0.106 4.634 4.740 0.000 0.000 0.188 272 N C 1.754 177.342 175.510 0.131 0.000 1.024 272 N CA 1.445 54.595 53.050 0.166 0.000 0.852 272 N CB -0.582 37.982 38.487 0.129 0.000 1.003 272 N HN 0.076 nan 8.380 nan 0.000 0.424 273 T N 0.318 114.890 114.554 0.030 0.000 2.746 273 T HA -0.039 4.311 4.350 0.000 0.000 0.267 273 T C 2.051 176.773 174.700 0.036 0.000 1.039 273 T CA 0.830 62.939 62.100 0.015 0.000 1.142 273 T CB -0.266 68.602 68.868 0.001 0.000 0.866 273 T HN -0.013 nan 8.240 nan 0.000 0.444 274 V N 1.414 121.338 119.914 0.017 0.000 2.453 274 V HA -0.090 4.031 4.120 0.000 0.000 0.247 274 V C 2.531 178.627 176.094 0.004 0.000 1.048 274 V CA 1.169 63.457 62.300 -0.020 0.000 1.049 274 V CB -0.379 31.425 31.823 -0.032 0.000 0.672 274 V HN 0.346 nan 8.190 nan 0.000 0.457 275 K N 0.165 120.602 120.400 0.062 0.000 2.063 275 K HA -0.160 4.160 4.320 0.000 0.000 0.208 275 K C 2.488 179.149 176.600 0.102 0.000 1.048 275 K CA 1.776 58.104 56.287 0.069 0.000 0.928 275 K CB -0.813 31.739 32.500 0.086 0.000 0.713 275 K HN 0.466 nan 8.250 nan 0.000 0.442 276 S N 0.745 116.577 115.700 0.220 0.000 2.368 276 S HA -0.129 4.341 4.470 0.000 0.000 0.225 276 S C 2.067 176.735 174.600 0.113 0.000 1.030 276 S CA 1.349 59.701 58.200 0.254 0.000 0.999 276 S CB -0.134 63.247 63.200 0.302 0.000 0.844 276 S HN 0.354 nan 8.310 nan 0.000 0.459 277 A N 1.417 124.214 122.820 -0.038 0.000 1.877 277 A HA -0.064 4.256 4.320 0.000 0.000 0.216 277 A C 2.110 179.624 177.584 -0.117 0.000 1.186 277 A CA 1.624 53.483 52.037 -0.297 0.000 0.620 277 A CB -0.678 18.000 19.000 -0.537 0.000 0.822 277 A HN 0.617 nan 8.150 nan 0.000 0.443 278 K N -0.099 120.265 120.400 -0.060 0.000 2.127 278 K HA -0.200 4.120 4.320 0.000 0.000 0.208 278 K C 1.530 178.129 176.600 -0.002 0.000 1.047 278 K CA 1.547 57.820 56.287 -0.023 0.000 0.927 278 K CB -0.300 32.193 32.500 -0.012 0.000 0.716 278 K HN 0.448 nan 8.250 nan 0.000 0.450 279 N N 0.609 119.318 118.700 0.014 0.000 2.289 279 N HA -0.115 4.625 4.740 0.000 0.000 0.184 279 N C 1.455 176.985 175.510 0.034 0.000 1.016 279 N CA 0.776 53.839 53.050 0.022 0.000 0.872 279 N CB -0.110 38.399 38.487 0.035 0.000 0.973 279 N HN 0.130 nan 8.380 nan 0.000 0.433 280 R N 0.777 121.307 120.500 0.049 0.000 2.159 280 R HA 0.015 4.355 4.340 0.000 0.000 0.237 280 R C 1.057 177.382 176.300 0.040 0.000 1.131 280 R CA 0.227 56.365 56.100 0.063 0.000 0.982 280 R CB -0.975 29.384 30.300 0.098 0.000 0.868 280 R HN 0.311 nan 8.270 nan 0.000 0.453 281 L N 0.000 121.239 121.223 0.026 0.000 2.949 281 L HA 0.000 4.340 4.340 0.000 0.000 0.249 281 L CA 0.000 54.852 54.840 0.020 0.000 0.813 281 L CB 0.000 42.068 42.059 0.015 0.000 0.961 281 L HN 0.000 nan 8.230 nan 0.000 0.502