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 1zxi_1_F DATA FIRST_RESID 1 DATA SEQUENCE MIPGSFDYHR PKSIADAVAL LTKLGEDARP LAGGHSLIPI MKTRLATPEH DATA SEQUENCE LVDLRDIGDL VGIREEGTDV VIGAMTTQHA LIGSDFLAAK LPIIRETSLL DATA SEQUENCE IADPQIRYMG TIGGNAANGD PGNDMPALMQ CLGAAYELTG PEGARIVAAR DATA SEQUENCE DYYQGAYFTA IEPGELLTAI RIPVPPTGHG YAYEKLKRKI GDYATAAAAV DATA SEQUENCE VLTMSGGKCV SASIGLTNVA NTPLWAEEAG KVLVGTALDK PALDKAVALA DATA SEQUENCE EAITAPASDG RGPAEYRTKM AGVMLRRAVE RAKARA 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.305 176.300 0.009 0.000 1.140 1 M CA 0.000 55.304 55.300 0.007 0.000 0.988 1 M CB 0.000 32.603 32.600 0.005 0.000 1.302 2 I N 4.371 124.947 120.570 0.010 0.000 2.304 2 I HA 0.433 4.603 4.170 -0.000 0.000 0.291 2 I C -2.237 173.896 176.117 0.026 0.000 1.018 2 I CA -1.985 59.323 61.300 0.014 0.000 1.260 2 I CB 0.401 38.404 38.000 0.006 0.000 1.390 2 I HN 0.155 nan 8.210 nan 0.000 0.475 3 P HA 0.192 nan 4.420 nan 0.000 0.274 3 P C 0.169 177.521 177.300 0.086 0.000 1.237 3 P CA -0.202 62.945 63.100 0.077 0.000 0.793 3 P CB 1.040 32.821 31.700 0.134 0.000 0.977 4 G N 0.817 109.674 108.800 0.094 0.000 2.539 4 G HA2 0.340 4.300 3.960 -0.000 0.000 0.258 4 G HA3 0.340 4.300 3.960 -0.000 0.000 0.258 4 G C 0.198 175.177 174.900 0.131 0.000 1.202 4 G CA -0.309 44.838 45.100 0.078 0.000 0.851 4 G HN 0.629 nan 8.290 nan 0.000 0.556 5 S N -0.606 115.111 115.700 0.030 0.000 2.584 5 S HA 0.656 5.126 4.470 -0.000 0.000 0.270 5 S C -0.326 174.286 174.600 0.021 0.000 1.346 5 S CA -0.074 58.076 58.200 -0.082 0.000 1.018 5 S CB 0.457 63.580 63.200 -0.129 0.000 0.899 5 S HN 1.256 nan 8.310 nan 0.000 0.542 6 F N -1.983 117.931 119.950 -0.059 0.000 2.713 6 F HA 0.659 5.186 4.527 -0.000 0.000 0.311 6 F C -1.423 174.329 175.800 -0.080 0.000 1.141 6 F CA -1.355 56.592 58.000 -0.087 0.000 0.939 6 F CB 0.529 39.506 39.000 -0.038 0.000 1.325 6 F HN 0.340 nan 8.300 nan 0.000 0.453 7 D N 0.796 121.241 120.400 0.075 0.000 2.175 7 D HA 0.235 4.875 4.640 -0.000 0.000 0.248 7 D C -1.603 174.866 176.300 0.283 0.000 1.047 7 D CA 0.098 54.124 54.000 0.043 0.000 0.883 7 D CB 1.775 42.587 40.800 0.020 0.000 1.180 7 D HN 0.638 nan 8.370 nan 0.000 0.438 8 Y N 2.304 122.565 120.300 -0.065 0.000 2.377 8 Y HA 0.304 4.854 4.550 -0.000 0.000 0.339 8 Y C -0.585 175.127 175.900 -0.313 0.000 1.011 8 Y CA -0.377 57.731 58.100 0.013 0.000 1.093 8 Y CB 0.939 39.466 38.460 0.112 0.000 1.201 8 Y HN 0.338 nan 8.280 nan 0.000 0.455 9 H N 5.583 124.413 119.070 -0.400 0.000 2.768 9 H HA 0.517 5.073 4.556 -0.000 0.000 0.371 9 H C -0.709 174.314 175.328 -0.508 0.000 1.151 9 H CA -1.092 54.766 56.048 -0.317 0.000 1.165 9 H CB 2.078 31.765 29.762 -0.125 0.000 1.722 9 H HN 0.524 nan 8.280 nan 0.000 0.543 10 R N 2.565 122.954 120.500 -0.185 0.000 2.651 10 R HA 0.233 4.573 4.340 -0.000 0.000 0.282 10 R C -2.646 173.626 176.300 -0.047 0.000 1.565 10 R CA -1.633 54.380 56.100 -0.146 0.000 1.661 10 R CB 1.026 31.273 30.300 -0.089 0.000 1.189 10 R HN 0.489 nan 8.270 nan 0.000 0.621 11 P HA 0.067 nan 4.420 nan 0.000 0.266 11 P C 0.028 177.317 177.300 -0.017 0.000 1.195 11 P CA -0.099 62.987 63.100 -0.024 0.000 0.768 11 P CB 1.275 32.954 31.700 -0.036 0.000 0.838 12 K N 0.269 120.662 120.400 -0.011 0.000 2.393 12 K HA 0.103 4.423 4.320 -0.000 0.000 0.193 12 K C 0.888 177.484 176.600 -0.007 0.000 1.026 12 K CA 0.335 56.619 56.287 -0.005 0.000 1.064 12 K CB 0.234 32.733 32.500 -0.001 0.000 0.833 12 K HN 0.636 nan 8.250 nan 0.000 0.521 13 S N -1.405 114.288 115.700 -0.012 0.000 2.638 13 S HA 0.349 4.819 4.470 -0.000 0.000 0.274 13 S C 0.752 175.342 174.600 -0.016 0.000 1.157 13 S CA -0.892 57.301 58.200 -0.012 0.000 0.826 13 S CB 0.805 63.999 63.200 -0.011 0.000 1.139 13 S HN -0.031 nan 8.310 nan 0.000 0.474 14 I N 1.137 121.699 120.570 -0.015 0.000 2.226 14 I HA -0.142 4.028 4.170 -0.000 0.000 0.245 14 I C 2.917 179.022 176.117 -0.020 0.000 1.100 14 I CA 1.697 62.987 61.300 -0.017 0.000 1.374 14 I CB -0.784 37.208 38.000 -0.014 0.000 1.057 14 I HN 0.876 nan 8.210 nan 0.000 0.413 15 A N 0.676 123.486 122.820 -0.018 0.000 1.883 15 A HA -0.277 4.043 4.320 -0.000 0.000 0.217 15 A C 1.931 179.500 177.584 -0.026 0.000 1.186 15 A CA 2.375 54.400 52.037 -0.020 0.000 0.624 15 A CB -0.691 18.299 19.000 -0.016 0.000 0.822 15 A HN 0.345 nan 8.150 nan 0.000 0.444 16 D N -0.238 120.146 120.400 -0.026 0.000 2.144 16 D HA 0.015 4.655 4.640 -0.000 0.000 0.200 16 D C 2.224 178.496 176.300 -0.047 0.000 0.978 16 D CA 1.442 55.422 54.000 -0.034 0.000 0.833 16 D CB -0.385 40.399 40.800 -0.026 0.000 0.961 16 D HN 0.427 nan 8.370 nan 0.000 0.470 17 A N 0.356 123.150 122.820 -0.042 0.000 1.877 17 A HA -0.136 4.184 4.320 -0.000 0.000 0.216 17 A C 2.465 180.015 177.584 -0.058 0.000 1.186 17 A CA 1.219 53.225 52.037 -0.052 0.000 0.620 17 A CB -0.798 18.180 19.000 -0.037 0.000 0.822 17 A HN 0.144 nan 8.150 nan 0.000 0.443 18 V N -0.147 119.741 119.914 -0.044 0.000 2.407 18 V HA -0.240 3.880 4.120 -0.000 0.000 0.248 18 V C 3.034 179.098 176.094 -0.051 0.000 1.055 18 V CA 1.915 64.190 62.300 -0.040 0.000 1.049 18 V CB -1.143 30.664 31.823 -0.027 0.000 0.662 18 V HN 0.623 nan 8.190 nan 0.000 0.455 19 A N -0.392 122.396 122.820 -0.053 0.000 1.898 19 A HA -0.172 4.148 4.320 -0.000 0.000 0.216 19 A C 2.142 179.674 177.584 -0.087 0.000 1.181 19 A CA 1.882 53.884 52.037 -0.059 0.000 0.620 19 A CB -0.554 18.416 19.000 -0.050 0.000 0.819 19 A HN 0.422 nan 8.150 nan 0.000 0.442 20 L N -0.185 120.972 121.223 -0.111 0.000 2.017 20 L HA -0.094 4.246 4.340 -0.000 0.000 0.208 20 L C 2.332 179.091 176.870 -0.185 0.000 1.073 20 L CA 1.626 56.358 54.840 -0.180 0.000 0.745 20 L CB -0.572 41.354 42.059 -0.222 0.000 0.894 20 L HN 0.412 nan 8.230 nan 0.000 0.432 21 L N -1.570 119.574 121.223 -0.132 0.000 2.083 21 L HA -0.205 4.135 4.340 -0.000 0.000 0.209 21 L C 2.294 179.112 176.870 -0.086 0.000 1.083 21 L CA 1.597 56.375 54.840 -0.104 0.000 0.752 21 L CB -0.923 41.096 42.059 -0.067 0.000 0.899 21 L HN 0.258 nan 8.230 nan 0.000 0.433 22 T N -0.590 113.920 114.554 -0.074 0.000 2.737 22 T HA -0.213 4.137 4.350 -0.000 0.000 0.265 22 T C 1.893 176.553 174.700 -0.066 0.000 1.038 22 T CA 1.416 63.482 62.100 -0.057 0.000 1.144 22 T CB -0.052 68.789 68.868 -0.045 0.000 0.866 22 T HN 0.264 nan 8.240 nan 0.000 0.434 23 K N 0.985 121.333 120.400 -0.087 0.000 1.973 23 K HA -0.038 4.282 4.320 -0.000 0.000 0.212 23 K C 2.306 178.840 176.600 -0.110 0.000 1.047 23 K CA 1.265 57.496 56.287 -0.092 0.000 0.937 23 K CB -0.437 31.997 32.500 -0.109 0.000 0.721 23 K HN 0.261 nan 8.250 nan 0.000 0.440 24 L N 0.400 121.518 121.223 -0.174 0.000 2.081 24 L HA -0.126 4.214 4.340 -0.000 0.000 0.212 24 L C 1.514 178.327 176.870 -0.095 0.000 1.080 24 L CA 1.143 55.858 54.840 -0.210 0.000 0.754 24 L CB -1.008 40.826 42.059 -0.375 0.000 0.893 24 L HN 0.751 nan 8.230 nan 0.000 0.433 25 G N -0.338 108.420 108.800 -0.069 0.000 2.615 25 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.218 25 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.218 25 G C 0.439 175.331 174.900 -0.013 0.000 1.339 25 G CA 0.189 45.271 45.100 -0.030 0.000 0.884 25 G HN 0.281 nan 8.290 nan 0.000 0.559 26 E N -0.262 119.937 120.200 -0.002 0.000 2.209 26 E HA -0.159 4.191 4.350 -0.000 0.000 0.196 26 E C 1.379 177.986 176.600 0.013 0.000 0.993 26 E CA 1.592 57.992 56.400 0.000 0.000 0.819 26 E CB -0.175 29.526 29.700 0.000 0.000 0.745 26 E HN 0.443 nan 8.360 nan 0.000 0.477 27 D N 0.073 120.498 120.400 0.042 0.000 2.363 27 D HA 0.043 4.683 4.640 -0.000 0.000 0.226 27 D C -0.112 176.261 176.300 0.121 0.000 1.020 27 D CA 0.465 54.514 54.000 0.081 0.000 0.892 27 D CB 0.363 41.239 40.800 0.126 0.000 0.900 27 D HN 0.154 nan 8.370 nan 0.000 0.531 28 A N 0.801 123.668 122.820 0.079 0.000 2.317 28 A HA 0.662 4.982 4.320 -0.000 0.000 0.327 28 A C -0.016 177.581 177.584 0.022 0.000 1.178 28 A CA -0.608 51.478 52.037 0.081 0.000 0.817 28 A CB 1.551 20.547 19.000 -0.006 0.000 1.189 28 A HN -0.163 nan 8.150 nan 0.000 0.489 29 R N 1.529 122.039 120.500 0.017 0.000 2.686 29 R HA 0.527 4.867 4.340 -0.000 0.000 0.283 29 R C -3.165 173.128 176.300 -0.011 0.000 0.978 29 R CA -2.322 53.770 56.100 -0.013 0.000 0.897 29 R CB 1.400 31.676 30.300 -0.040 0.000 1.192 29 R HN 0.414 nan 8.270 nan 0.000 0.457 30 P HA 0.152 nan 4.420 nan 0.000 0.271 30 P C -0.733 176.567 177.300 -0.000 0.000 1.218 30 P CA -0.479 62.617 63.100 -0.006 0.000 0.780 30 P CB 0.595 32.294 31.700 -0.003 0.000 0.901 31 L N 2.433 123.662 121.223 0.012 0.000 2.343 31 L HA 0.696 5.036 4.340 -0.000 0.000 0.278 31 L C -0.051 176.847 176.870 0.047 0.000 0.996 31 L CA -0.397 54.461 54.840 0.030 0.000 0.831 31 L CB 0.796 42.889 42.059 0.056 0.000 1.232 31 L HN 0.453 nan 8.230 nan 0.000 0.413 32 A N 3.755 126.606 122.820 0.052 0.000 3.259 32 A HA 0.592 4.912 4.320 -0.000 0.000 0.203 32 A C 1.357 178.991 177.584 0.082 0.000 2.011 32 A CA 0.445 52.514 52.037 0.055 0.000 1.833 32 A CB -1.083 17.942 19.000 0.041 0.000 1.287 32 A HN 0.814 nan 8.150 nan 0.000 0.371 33 G N -1.478 107.377 108.800 0.092 0.000 2.598 33 G HA2 0.340 4.300 3.960 -0.000 0.000 0.215 33 G HA3 0.340 4.300 3.960 -0.000 0.000 0.215 33 G C 1.268 176.325 174.900 0.261 0.000 1.131 33 G CA 0.999 46.176 45.100 0.130 0.000 0.785 33 G HN 2.075 nan 8.290 nan 0.000 0.539 34 G N -0.522 108.391 108.800 0.189 0.000 2.189 34 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.267 34 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.267 34 G C 0.739 175.702 174.900 0.104 0.000 0.975 34 G CA 0.890 46.073 45.100 0.139 0.000 0.644 34 G HN 0.606 nan 8.290 nan 0.000 0.537 35 H N -0.189 118.913 119.070 0.053 0.000 2.533 35 H HA 0.490 5.046 4.556 -0.000 0.000 0.271 35 H C 2.217 177.597 175.328 0.086 0.000 1.000 35 H CA 1.206 57.292 56.048 0.064 0.000 1.149 35 H CB 0.551 30.350 29.762 0.061 0.000 1.375 35 H HN 0.380 nan 8.280 nan 0.000 0.582 36 S N -1.042 114.739 115.700 0.136 0.000 2.830 36 S HA 0.042 4.512 4.470 -0.000 0.000 0.249 36 S C 1.672 176.314 174.600 0.070 0.000 1.084 36 S CA -0.173 58.105 58.200 0.130 0.000 0.852 36 S CB 0.190 63.486 63.200 0.161 0.000 0.802 36 S HN 0.210 nan 8.310 nan 0.000 0.481 37 L N 2.734 123.983 121.223 0.043 0.000 2.027 37 L HA 0.178 4.518 4.340 -0.000 0.000 0.206 37 L C 1.772 178.617 176.870 -0.043 0.000 1.074 37 L CA 1.720 56.555 54.840 -0.008 0.000 0.745 37 L CB -0.587 41.460 42.059 -0.019 0.000 0.898 37 L HN 0.300 nan 8.230 nan 0.000 0.433 38 I N -0.245 120.295 120.570 -0.051 0.000 2.226 38 I HA -0.189 3.981 4.170 -0.000 0.000 0.245 38 I C -0.332 175.754 176.117 -0.051 0.000 1.100 38 I CA 1.062 62.321 61.300 -0.067 0.000 1.374 38 I CB -1.541 36.407 38.000 -0.087 0.000 1.057 38 I HN 0.244 nan 8.210 nan 0.000 0.413 39 P HA -0.179 nan 4.420 nan 0.000 0.215 39 P C 1.813 179.109 177.300 -0.006 0.000 1.153 39 P CA 1.545 64.636 63.100 -0.016 0.000 0.853 39 P CB -0.173 31.535 31.700 0.013 0.000 0.788 40 I N -5.789 114.775 120.570 -0.011 0.000 2.928 40 I HA -0.017 4.153 4.170 -0.000 0.000 0.266 40 I C 1.941 178.032 176.117 -0.043 0.000 1.234 40 I CA 1.247 62.530 61.300 -0.028 0.000 1.483 40 I CB -0.740 37.224 38.000 -0.059 0.000 1.097 40 I HN -0.132 nan 8.210 nan 0.000 0.455 41 M N 1.175 120.749 119.600 -0.044 0.000 2.236 41 M HA -0.035 4.445 4.480 -0.000 0.000 0.266 41 M C 2.126 178.422 176.300 -0.007 0.000 1.070 41 M CA 1.603 56.881 55.300 -0.037 0.000 1.137 41 M CB -0.152 32.414 32.600 -0.056 0.000 1.378 41 M HN 0.118 nan 8.290 nan 0.000 0.426 42 K N -0.158 120.239 120.400 -0.006 0.000 2.211 42 K HA -0.086 4.234 4.320 -0.000 0.000 0.203 42 K C 1.757 178.359 176.600 0.004 0.000 1.050 42 K CA 1.715 58.005 56.287 0.004 0.000 0.945 42 K CB -0.225 32.275 32.500 -0.000 0.000 0.732 42 K HN 0.437 nan 8.250 nan 0.000 0.451 43 T N -2.259 112.294 114.554 -0.001 0.000 3.107 43 T HA 0.140 4.490 4.350 -0.000 0.000 0.249 43 T C 0.453 175.150 174.700 -0.005 0.000 1.096 43 T CA -0.405 61.695 62.100 0.000 0.000 1.012 43 T CB 0.004 68.874 68.868 0.002 0.000 0.977 43 T HN 0.139 nan 8.240 nan 0.000 0.527 44 R N 0.015 120.510 120.500 -0.009 0.000 3.770 44 R HA -0.131 4.209 4.340 -0.000 0.000 0.305 44 R C 0.789 177.073 176.300 -0.027 0.000 1.184 44 R CA 0.797 56.890 56.100 -0.012 0.000 0.823 44 R CB -2.564 27.735 30.300 -0.002 0.000 1.285 44 R HN 0.456 nan 8.270 nan 0.000 0.499 45 L N -0.503 120.694 121.223 -0.043 0.000 2.240 45 L HA 0.109 4.449 4.340 -0.000 0.000 0.211 45 L C 1.245 178.056 176.870 -0.098 0.000 1.106 45 L CA 1.201 56.001 54.840 -0.067 0.000 0.793 45 L CB 0.036 42.049 42.059 -0.078 0.000 0.927 45 L HN 0.268 nan 8.230 nan 0.000 0.446 46 A N 0.005 122.769 122.820 -0.094 0.000 2.318 46 A HA 0.560 4.880 4.320 -0.000 0.000 0.317 46 A C 0.150 177.697 177.584 -0.062 0.000 1.159 46 A CA -0.276 51.699 52.037 -0.103 0.000 0.799 46 A CB 0.477 19.400 19.000 -0.127 0.000 1.194 46 A HN 0.180 nan 8.150 nan 0.000 0.479 47 T N 0.925 115.451 114.554 -0.047 0.000 3.630 47 T HA 0.456 4.806 4.350 -0.000 0.000 0.238 47 T C -2.244 172.454 174.700 -0.004 0.000 1.195 47 T CA -1.046 61.047 62.100 -0.013 0.000 1.433 47 T CB -0.104 68.762 68.868 -0.002 0.000 0.940 47 T HN 0.525 nan 8.240 nan 0.000 0.641 48 P HA 0.285 nan 4.420 nan 0.000 0.269 48 P C 0.303 177.629 177.300 0.043 0.000 1.215 48 P CA -0.152 62.945 63.100 -0.005 0.000 0.780 48 P CB 1.540 33.208 31.700 -0.052 0.000 0.898 49 E N -0.314 119.919 120.200 0.055 0.000 2.340 49 E HA 0.004 4.354 4.350 -0.000 0.000 0.194 49 E C 0.189 176.679 176.600 -0.183 0.000 0.996 49 E CA 0.488 56.871 56.400 -0.029 0.000 0.869 49 E CB 0.119 29.799 29.700 -0.032 0.000 0.835 49 E HN 0.541 nan 8.360 nan 0.000 0.493 50 H N -0.288 118.887 119.070 0.174 0.000 2.771 50 H HA 0.368 4.924 4.556 -0.000 0.000 0.361 50 H C -0.800 174.610 175.328 0.137 0.000 1.108 50 H CA -0.542 55.655 56.048 0.249 0.000 1.201 50 H CB 1.737 31.638 29.762 0.231 0.000 1.681 50 H HN -0.074 nan 8.280 nan 0.000 0.534 51 L N 2.820 124.223 121.223 0.300 0.000 2.333 51 L HA 0.351 4.691 4.340 -0.000 0.000 0.280 51 L C -0.238 176.738 176.870 0.177 0.000 1.004 51 L CA -1.067 53.836 54.840 0.105 0.000 0.820 51 L CB 2.090 44.102 42.059 -0.079 0.000 1.247 51 L HN 0.274 nan 8.230 nan 0.000 0.416 52 V N 2.055 122.011 119.914 0.070 0.000 2.277 52 V HA 0.141 4.261 4.120 -0.000 0.000 0.269 52 V C -0.079 175.996 176.094 -0.031 0.000 1.036 52 V CA -0.593 61.713 62.300 0.010 0.000 0.821 52 V CB 1.118 32.922 31.823 -0.031 0.000 1.052 52 V HN 0.604 nan 8.190 nan 0.000 0.462 53 D N 3.876 124.214 120.400 -0.103 0.000 2.371 53 D HA 0.157 4.797 4.640 -0.000 0.000 0.256 53 D C 0.866 177.148 176.300 -0.030 0.000 1.193 53 D CA 0.051 54.027 54.000 -0.040 0.000 0.881 53 D CB 1.473 42.247 40.800 -0.043 0.000 1.143 53 D HN 0.443 nan 8.370 nan 0.000 0.473 54 L N 3.701 124.927 121.223 0.005 0.000 2.591 54 L HA 0.089 4.429 4.340 -0.000 0.000 0.228 54 L C 2.115 178.994 176.870 0.014 0.000 1.133 54 L CA -0.286 54.556 54.840 0.002 0.000 0.880 54 L CB -0.243 41.819 42.059 0.004 0.000 1.033 54 L HN 0.269 nan 8.230 nan 0.000 0.450 55 R N 1.551 122.070 120.500 0.032 0.000 2.134 55 R HA -0.226 4.114 4.340 -0.000 0.000 0.248 55 R C 1.334 177.652 176.300 0.031 0.000 1.143 55 R CA 2.018 58.144 56.100 0.044 0.000 0.957 55 R CB -0.406 29.938 30.300 0.074 0.000 0.867 55 R HN 0.282 nan 8.270 nan 0.000 0.441 56 D N -0.428 119.985 120.400 0.022 0.000 2.349 56 D HA 0.046 4.686 4.640 -0.000 0.000 0.224 56 D C -0.013 176.292 176.300 0.009 0.000 1.029 56 D CA 0.400 54.410 54.000 0.016 0.000 0.879 56 D CB 0.077 40.886 40.800 0.014 0.000 0.906 56 D HN 0.319 nan 8.370 nan 0.000 0.528 57 I N 1.119 121.692 120.570 0.005 0.000 2.278 57 I HA 0.130 4.300 4.170 -0.000 0.000 0.296 57 I C 1.802 177.920 176.117 0.002 0.000 1.121 57 I CA -0.430 60.870 61.300 0.001 0.000 1.267 57 I CB 1.297 39.295 38.000 -0.004 0.000 1.447 57 I HN -0.134 nan 8.210 nan 0.000 0.509 58 G N 3.821 112.622 108.800 0.003 0.000 2.432 58 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.219 58 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.219 58 G C 1.073 175.973 174.900 -0.001 0.000 1.135 58 G CA 0.384 45.485 45.100 0.003 0.000 0.767 58 G HN 0.531 nan 8.290 nan 0.000 0.550 59 D N 0.189 120.587 120.400 -0.004 0.000 2.378 59 D HA 0.001 4.641 4.640 -0.000 0.000 0.222 59 D C 2.163 178.458 176.300 -0.007 0.000 0.980 59 D CA 0.305 54.302 54.000 -0.006 0.000 0.907 59 D CB 0.134 40.929 40.800 -0.007 0.000 0.899 59 D HN 0.331 nan 8.370 nan 0.000 0.527 60 L N -0.077 121.143 121.223 -0.006 0.000 2.567 60 L HA 0.106 4.446 4.340 -0.000 0.000 0.225 60 L C 0.297 177.164 176.870 -0.005 0.000 1.119 60 L CA 0.059 54.894 54.840 -0.008 0.000 0.871 60 L CB 0.660 42.714 42.059 -0.008 0.000 1.036 60 L HN -0.234 nan 8.230 nan 0.000 0.459 61 V N -0.109 119.805 119.914 -0.001 0.000 2.513 61 V HA 0.885 5.005 4.120 -0.000 0.000 0.299 61 V C 0.232 176.327 176.094 0.002 0.000 1.035 61 V CA -0.527 61.776 62.300 0.004 0.000 0.889 61 V CB 1.394 33.224 31.823 0.011 0.000 0.988 61 V HN 0.286 nan 8.190 nan 0.000 0.440 62 G N 4.041 112.844 108.800 0.005 0.000 2.312 62 G HA2 0.274 4.234 3.960 -0.000 0.000 0.347 62 G HA3 0.274 4.234 3.960 -0.000 0.000 0.347 62 G C -1.731 173.175 174.900 0.009 0.000 1.564 62 G CA -0.863 44.238 45.100 0.002 0.000 0.981 62 G HN 0.612 nan 8.290 nan 0.000 0.678 63 I N 1.129 121.706 120.570 0.012 0.000 2.478 63 I HA 0.666 4.836 4.170 -0.000 0.000 0.287 63 I C 0.196 176.321 176.117 0.014 0.000 1.042 63 I CA -0.844 60.482 61.300 0.043 0.000 1.067 63 I CB 2.246 40.301 38.000 0.091 0.000 1.233 63 I HN 0.849 nan 8.210 nan 0.000 0.431 64 R N 3.934 124.456 120.500 0.036 0.000 2.739 64 R HA 0.616 4.956 4.340 -0.000 0.000 0.271 64 R C -1.498 174.850 176.300 0.080 0.000 1.010 64 R CA -0.963 55.123 56.100 -0.023 0.000 0.897 64 R CB 2.233 32.504 30.300 -0.048 0.000 1.236 64 R HN 0.503 nan 8.270 nan 0.000 0.466 65 E N 1.177 121.413 120.200 0.059 0.000 2.191 65 E HA 0.194 4.544 4.350 -0.000 0.000 0.278 65 E C -1.298 175.336 176.600 0.055 0.000 0.972 65 E CA -0.598 55.894 56.400 0.153 0.000 0.804 65 E CB 1.642 31.527 29.700 0.309 0.000 1.110 65 E HN 0.602 nan 8.360 nan 0.000 0.394 66 E N 3.563 123.792 120.200 0.048 0.000 2.302 66 E HA 0.394 4.744 4.350 -0.000 0.000 0.263 66 E C 0.044 176.656 176.600 0.020 0.000 0.897 66 E CA 0.103 56.516 56.400 0.022 0.000 0.809 66 E CB 0.943 30.651 29.700 0.012 0.000 1.270 66 E HN 0.857 nan 8.360 nan 0.000 0.410 67 G N 2.856 111.666 108.800 0.017 0.000 2.583 67 G HA2 -0.402 3.558 3.960 -0.000 0.000 0.292 67 G HA3 -0.402 3.558 3.960 -0.000 0.000 0.292 67 G C 0.769 175.679 174.900 0.017 0.000 1.203 67 G CA 0.554 45.662 45.100 0.013 0.000 0.987 67 G HN 0.799 nan 8.290 nan 0.000 0.554 68 T N -1.157 113.401 114.554 0.007 0.000 3.235 68 T HA 0.464 4.814 4.350 -0.000 0.000 0.251 68 T C 0.069 174.767 174.700 -0.004 0.000 1.060 68 T CA 1.047 63.148 62.100 0.001 0.000 0.949 68 T CB 0.083 68.946 68.868 -0.008 0.000 1.020 68 T HN 0.562 nan 8.240 nan 0.000 0.564 69 D N 0.480 120.885 120.400 0.008 0.000 2.490 69 D HA 0.524 5.164 4.640 -0.000 0.000 0.232 69 D C -0.999 175.322 176.300 0.034 0.000 1.053 69 D CA -0.588 53.415 54.000 0.006 0.000 0.914 69 D CB 2.644 43.445 40.800 0.001 0.000 1.431 69 D HN -0.014 nan 8.370 nan 0.000 0.483 70 V N 1.224 121.157 119.914 0.032 0.000 2.435 70 V HA 0.316 4.436 4.120 -0.000 0.000 0.290 70 V C -0.142 175.980 176.094 0.048 0.000 1.030 70 V CA -0.626 61.717 62.300 0.072 0.000 0.881 70 V CB 1.855 33.712 31.823 0.057 0.000 0.983 70 V HN 0.279 nan 8.190 nan 0.000 0.445 71 V N 6.827 126.772 119.914 0.053 0.000 2.417 71 V HA 0.524 4.644 4.120 -0.000 0.000 0.291 71 V C -0.213 175.899 176.094 0.029 0.000 1.024 71 V CA -0.404 61.914 62.300 0.030 0.000 0.861 71 V CB 1.652 33.485 31.823 0.018 0.000 0.985 71 V HN 0.644 nan 8.190 nan 0.000 0.436 72 I N 3.804 124.384 120.570 0.017 0.000 2.389 72 I HA 0.487 4.657 4.170 -0.000 0.000 0.288 72 I C 1.003 177.114 176.117 -0.009 0.000 0.999 72 I CA -0.512 60.794 61.300 0.009 0.000 1.129 72 I CB 1.790 39.794 38.000 0.005 0.000 1.288 72 I HN 0.715 nan 8.210 nan 0.000 0.444 73 G N 3.567 112.362 108.800 -0.008 0.000 2.432 73 G HA2 0.260 4.220 3.960 -0.000 0.000 0.239 73 G HA3 0.260 4.220 3.960 -0.000 0.000 0.239 73 G C 1.017 175.900 174.900 -0.028 0.000 1.291 73 G CA 0.154 45.244 45.100 -0.016 0.000 0.863 73 G HN 0.883 nan 8.290 nan 0.000 0.560 74 A N 3.128 125.923 122.820 -0.042 0.000 1.978 74 A HA -0.097 4.223 4.320 -0.000 0.000 0.220 74 A C 2.145 179.708 177.584 -0.035 0.000 1.170 74 A CA 1.286 53.288 52.037 -0.059 0.000 0.636 74 A CB -0.166 18.792 19.000 -0.070 0.000 0.810 74 A HN 0.545 nan 8.150 nan 0.000 0.448 75 M N 0.651 120.241 119.600 -0.017 0.000 2.563 75 M HA 0.051 4.531 4.480 -0.000 0.000 0.231 75 M C 0.015 176.319 176.300 0.006 0.000 1.136 75 M CA 0.433 55.732 55.300 -0.001 0.000 1.026 75 M CB -1.131 31.473 32.600 0.007 0.000 1.597 75 M HN 0.169 nan 8.290 nan 0.000 0.495 76 T N 2.375 116.929 114.554 -0.000 0.000 2.853 76 T HA 0.151 4.501 4.350 -0.000 0.000 0.298 76 T C 0.976 175.682 174.700 0.009 0.000 0.978 76 T CA 0.004 62.109 62.100 0.009 0.000 1.152 76 T CB 0.581 69.451 68.868 0.003 0.000 0.914 76 T HN 0.468 nan 8.240 nan 0.000 0.539 77 T N 2.093 116.664 114.554 0.027 0.000 2.849 77 T HA 0.170 4.520 4.350 -0.000 0.000 0.284 77 T C 1.409 176.115 174.700 0.010 0.000 1.004 77 T CA -0.916 61.201 62.100 0.028 0.000 1.021 77 T CB 0.853 69.761 68.868 0.066 0.000 1.013 77 T HN 0.403 nan 8.240 nan 0.000 0.527 78 Q N 0.199 119.994 119.800 -0.008 0.000 2.084 78 Q HA -0.171 4.169 4.340 -0.000 0.000 0.202 78 Q C 2.050 178.016 176.000 -0.055 0.000 0.978 78 Q CA 2.130 57.908 55.803 -0.040 0.000 0.844 78 Q CB -0.804 27.902 28.738 -0.054 0.000 0.898 78 Q HN 1.003 nan 8.270 nan 0.000 0.426 79 H N 0.772 119.759 119.070 -0.139 0.000 2.352 79 H HA -0.071 4.485 4.556 -0.000 0.000 0.299 79 H C 1.871 177.139 175.328 -0.101 0.000 1.097 79 H CA 2.066 57.997 56.048 -0.196 0.000 1.311 79 H CB 0.007 29.572 29.762 -0.329 0.000 1.377 79 H HN 0.257 nan 8.280 nan 0.000 0.504 80 A N 0.555 123.388 122.820 0.022 0.000 1.933 80 A HA -0.090 4.230 4.320 -0.000 0.000 0.218 80 A C 2.501 180.051 177.584 -0.056 0.000 1.175 80 A CA 1.426 53.463 52.037 0.001 0.000 0.628 80 A CB -0.770 18.262 19.000 0.053 0.000 0.814 80 A HN 0.487 nan 8.150 nan 0.000 0.444 81 L N -0.713 120.475 121.223 -0.059 0.000 2.046 81 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 81 L C 2.462 179.274 176.870 -0.096 0.000 1.077 81 L CA 1.350 56.152 54.840 -0.063 0.000 0.747 81 L CB -0.562 41.460 42.059 -0.062 0.000 0.896 81 L HN 0.360 nan 8.230 nan 0.000 0.432 82 I N -0.078 120.404 120.570 -0.147 0.000 2.315 82 I HA -0.178 3.992 4.170 -0.000 0.000 0.248 82 I C 2.491 178.504 176.117 -0.174 0.000 1.117 82 I CA 1.372 62.571 61.300 -0.168 0.000 1.404 82 I CB -0.659 37.210 38.000 -0.218 0.000 1.071 82 I HN 0.263 nan 8.210 nan 0.000 0.419 83 G N -0.586 108.080 108.800 -0.224 0.000 2.534 83 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.217 83 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.217 83 G C 0.936 175.794 174.900 -0.070 0.000 1.128 83 G CA 0.116 45.115 45.100 -0.169 0.000 0.784 83 G HN 0.311 nan 8.290 nan 0.000 0.542 84 S N 0.836 116.508 115.700 -0.045 0.000 2.414 84 S HA 0.160 4.630 4.470 -0.000 0.000 0.290 84 S C 0.929 175.538 174.600 0.015 0.000 1.160 84 S CA -0.544 57.664 58.200 0.013 0.000 1.069 84 S CB 0.358 63.585 63.200 0.045 0.000 1.012 84 S HN 0.203 nan 8.310 nan 0.000 0.510 85 D N 3.998 124.419 120.400 0.035 0.000 2.219 85 D HA -0.079 4.561 4.640 -0.000 0.000 0.205 85 D C 1.287 177.612 176.300 0.041 0.000 0.970 85 D CA 0.798 54.812 54.000 0.023 0.000 0.851 85 D CB -0.156 40.662 40.800 0.030 0.000 0.943 85 D HN 0.717 nan 8.370 nan 0.000 0.488 86 F N 1.296 121.228 119.950 -0.030 0.000 2.102 86 F HA -0.161 4.366 4.527 -0.000 0.000 0.298 86 F C 2.009 177.789 175.800 -0.034 0.000 1.105 86 F CA 0.825 58.809 58.000 -0.027 0.000 1.239 86 F CB -0.342 38.645 39.000 -0.022 0.000 0.991 86 F HN -0.112 nan 8.300 nan 0.000 0.474 87 L N 0.607 121.763 121.223 -0.113 0.000 2.141 87 L HA 0.006 4.346 4.340 -0.000 0.000 0.209 87 L C 2.413 179.148 176.870 -0.225 0.000 1.094 87 L CA 1.846 56.562 54.840 -0.207 0.000 0.763 87 L CB -1.262 40.768 42.059 -0.048 0.000 0.908 87 L HN 0.210 nan 8.230 nan 0.000 0.437 88 A N -1.134 121.589 122.820 -0.162 0.000 2.014 88 A HA 0.044 4.364 4.320 -0.000 0.000 0.218 88 A C 2.378 179.850 177.584 -0.187 0.000 1.163 88 A CA 1.274 53.219 52.037 -0.154 0.000 0.652 88 A CB -0.732 18.211 19.000 -0.096 0.000 0.808 88 A HN 0.474 nan 8.150 nan 0.000 0.449 89 A N -0.501 122.192 122.820 -0.212 0.000 1.930 89 A HA -0.008 4.312 4.320 -0.000 0.000 0.215 89 A C 2.109 179.554 177.584 -0.232 0.000 1.176 89 A CA 1.381 53.299 52.037 -0.198 0.000 0.632 89 A CB -0.133 18.759 19.000 -0.179 0.000 0.819 89 A HN 0.322 nan 8.150 nan 0.000 0.445 90 K N -1.139 119.052 120.400 -0.349 0.000 2.168 90 K HA 0.294 4.614 4.320 -0.000 0.000 0.201 90 K C -0.008 176.490 176.600 -0.171 0.000 1.049 90 K CA 0.611 56.726 56.287 -0.286 0.000 0.974 90 K CB 0.076 32.300 32.500 -0.461 0.000 0.792 90 K HN 0.394 nan 8.250 nan 0.000 0.463 91 L N 2.689 123.786 121.223 -0.210 0.000 2.594 91 L HA 0.191 4.531 4.340 -0.000 0.000 0.245 91 L C -1.874 174.856 176.870 -0.234 0.000 1.460 91 L CA -1.024 53.715 54.840 -0.167 0.000 0.865 91 L CB 1.772 43.749 42.059 -0.136 0.000 1.131 91 L HN -0.096 nan 8.230 nan 0.000 0.506 92 P HA -0.216 nan 4.420 nan 0.000 0.220 92 P C 1.552 178.634 177.300 -0.365 0.000 1.144 92 P CA 1.283 64.098 63.100 -0.476 0.000 0.800 92 P CB 0.666 31.891 31.700 -0.793 0.000 0.772 93 I N -0.834 119.531 120.570 -0.341 0.000 2.567 93 I HA -0.182 3.988 4.170 -0.000 0.000 0.257 93 I C 2.212 178.327 176.117 -0.003 0.000 1.184 93 I CA 0.863 62.179 61.300 0.026 0.000 1.451 93 I CB -0.145 37.948 38.000 0.154 0.000 1.089 93 I HN -0.190 nan 8.210 nan 0.000 0.441 94 I N 0.313 120.842 120.570 -0.070 0.000 2.233 94 I HA -0.270 3.900 4.170 -0.000 0.000 0.243 94 I C 2.677 178.744 176.117 -0.084 0.000 1.093 94 I CA 1.085 62.338 61.300 -0.078 0.000 1.380 94 I CB -0.513 37.441 38.000 -0.077 0.000 1.067 94 I HN 0.205 nan 8.210 nan 0.000 0.413 95 R N 1.350 121.803 120.500 -0.078 0.000 2.091 95 R HA -0.262 4.078 4.340 -0.000 0.000 0.238 95 R C 2.217 178.489 176.300 -0.046 0.000 1.136 95 R CA 2.137 58.195 56.100 -0.070 0.000 0.959 95 R CB -0.269 29.991 30.300 -0.067 0.000 0.856 95 R HN 0.373 nan 8.270 nan 0.000 0.437 96 E N -0.662 119.538 120.200 0.001 0.000 2.085 96 E HA -0.166 4.184 4.350 -0.000 0.000 0.194 96 E C 1.457 178.057 176.600 -0.000 0.000 0.994 96 E CA 1.998 58.427 56.400 0.049 0.000 0.801 96 E CB 0.026 29.821 29.700 0.158 0.000 0.743 96 E HN 0.384 nan 8.360 nan 0.000 0.453 97 T N -0.359 114.139 114.554 -0.093 0.000 2.737 97 T HA -0.146 4.204 4.350 -0.000 0.000 0.265 97 T C 1.994 176.545 174.700 -0.249 0.000 1.038 97 T CA 1.229 63.121 62.100 -0.347 0.000 1.144 97 T CB -0.393 68.134 68.868 -0.568 0.000 0.866 97 T HN 0.108 nan 8.240 nan 0.000 0.434 98 S N 0.839 116.438 115.700 -0.168 0.000 2.383 98 S HA 0.000 4.470 4.470 -0.000 0.000 0.229 98 S C 1.912 176.453 174.600 -0.098 0.000 1.030 98 S CA 0.809 58.932 58.200 -0.128 0.000 1.002 98 S CB -0.535 62.600 63.200 -0.109 0.000 0.829 98 S HN 0.418 nan 8.310 nan 0.000 0.467 99 L N 0.666 121.843 121.223 -0.078 0.000 2.456 99 L HA 0.071 4.411 4.340 -0.000 0.000 0.224 99 L C 1.423 178.271 176.870 -0.036 0.000 1.148 99 L CA 0.595 55.403 54.840 -0.054 0.000 0.825 99 L CB -0.189 41.849 42.059 -0.036 0.000 0.937 99 L HN 0.346 nan 8.230 nan 0.000 0.450 100 L N -0.690 120.510 121.223 -0.037 0.000 2.667 100 L HA 0.220 4.560 4.340 -0.000 0.000 0.232 100 L C 0.343 177.195 176.870 -0.030 0.000 1.138 100 L CA -0.123 54.715 54.840 -0.004 0.000 0.921 100 L CB 0.412 42.513 42.059 0.070 0.000 1.180 100 L HN 0.090 nan 8.230 nan 0.000 0.487 101 I N 0.374 120.906 120.570 -0.063 0.000 2.321 101 I HA 0.421 4.591 4.170 -0.000 0.000 0.291 101 I C 1.118 177.190 176.117 -0.076 0.000 0.998 101 I CA -0.240 61.016 61.300 -0.074 0.000 1.227 101 I CB 1.245 39.199 38.000 -0.076 0.000 1.368 101 I HN 0.214 nan 8.210 nan 0.000 0.466 102 A N 5.865 128.622 122.820 -0.105 0.000 5.391 102 A HA -0.310 4.010 4.320 -0.000 0.000 0.315 102 A C -0.106 177.446 177.584 -0.053 0.000 1.874 102 A CA 1.744 53.726 52.037 -0.091 0.000 0.714 102 A CB -1.257 17.708 19.000 -0.058 0.000 1.335 102 A HN 0.953 nan 8.150 nan 0.000 0.382 103 D N -2.714 117.668 120.400 -0.030 0.000 2.664 103 D HA 0.621 5.261 4.640 -0.000 0.000 0.292 103 D C -2.262 174.031 176.300 -0.012 0.000 1.214 103 D CA -0.613 53.379 54.000 -0.013 0.000 0.932 103 D CB 0.151 40.954 40.800 0.006 0.000 1.420 103 D HN 0.151 nan 8.370 nan 0.000 0.471 104 P HA -0.169 nan 4.420 nan 0.000 0.215 104 P C 1.185 178.521 177.300 0.059 0.000 1.157 104 P CA 1.814 64.912 63.100 -0.004 0.000 0.874 104 P CB 0.145 31.871 31.700 0.044 0.000 0.790 105 Q N -0.748 119.122 119.800 0.118 0.000 2.061 105 Q HA -0.131 4.209 4.340 -0.000 0.000 0.204 105 Q C 2.180 178.208 176.000 0.047 0.000 0.984 105 Q CA 1.440 57.334 55.803 0.151 0.000 0.846 105 Q CB -0.973 27.836 28.738 0.118 0.000 0.902 105 Q HN 0.250 nan 8.270 nan 0.000 0.421 106 I N -0.026 120.548 120.570 0.006 0.000 2.394 106 I HA -0.243 3.927 4.170 -0.000 0.000 0.251 106 I C 2.109 178.137 176.117 -0.148 0.000 1.136 106 I CA 1.021 62.255 61.300 -0.111 0.000 1.425 106 I CB -0.111 37.912 38.000 0.039 0.000 1.079 106 I HN 0.111 nan 8.210 nan 0.000 0.425 107 R N -0.693 119.759 120.500 -0.080 0.000 2.189 107 R HA -0.138 4.202 4.340 -0.000 0.000 0.223 107 R C 2.074 178.331 176.300 -0.072 0.000 1.092 107 R CA 1.048 57.095 56.100 -0.088 0.000 0.989 107 R CB -0.251 29.987 30.300 -0.104 0.000 0.876 107 R HN 0.311 nan 8.270 nan 0.000 0.457 108 Y N -0.238 120.013 120.300 -0.082 0.000 2.352 108 Y HA -0.091 4.459 4.550 -0.000 0.000 0.292 108 Y C 2.188 178.012 175.900 -0.126 0.000 1.136 108 Y CA 1.115 59.144 58.100 -0.118 0.000 1.227 108 Y CB 0.209 38.567 38.460 -0.170 0.000 0.991 108 Y HN -0.032 nan 8.280 nan 0.000 0.545 109 M N -1.647 117.915 119.600 -0.064 0.000 2.800 109 M HA 0.252 4.732 4.480 -0.000 0.000 0.257 109 M C 1.318 177.554 176.300 -0.108 0.000 1.309 109 M CA 0.451 55.667 55.300 -0.140 0.000 1.202 109 M CB -1.137 31.235 32.600 -0.380 0.000 1.273 109 M HN 0.022 nan 8.290 nan 0.000 0.528 110 G N 2.253 110.959 108.800 -0.157 0.000 2.353 110 G HA2 0.260 4.220 3.960 -0.000 0.000 0.239 110 G HA3 0.260 4.220 3.960 -0.000 0.000 0.239 110 G C 0.166 175.061 174.900 -0.008 0.000 1.295 110 G CA 0.043 45.119 45.100 -0.041 0.000 0.884 110 G HN 0.428 nan 8.290 nan 0.000 0.537 111 T N 0.409 114.970 114.554 0.013 0.000 2.945 111 T HA 0.407 4.757 4.350 -0.000 0.000 0.286 111 T C 1.524 176.219 174.700 -0.009 0.000 1.025 111 T CA -0.855 61.247 62.100 0.004 0.000 1.039 111 T CB 1.705 70.578 68.868 0.007 0.000 1.068 111 T HN 0.348 nan 8.240 nan 0.000 0.497 112 I N 1.078 121.633 120.570 -0.024 0.000 2.315 112 I HA 0.071 4.241 4.170 -0.000 0.000 0.248 112 I C 2.334 178.408 176.117 -0.072 0.000 1.117 112 I CA 1.685 62.960 61.300 -0.042 0.000 1.404 112 I CB -0.717 37.256 38.000 -0.045 0.000 1.071 112 I HN 0.927 nan 8.210 nan 0.000 0.419 113 G N 0.004 108.755 108.800 -0.081 0.000 2.418 113 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.217 113 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.217 113 G C 1.597 176.448 174.900 -0.080 0.000 1.158 113 G CA 0.669 45.694 45.100 -0.125 0.000 0.771 113 G HN 0.524 nan 8.290 nan 0.000 0.545 114 G N 0.451 109.238 108.800 -0.021 0.000 2.408 114 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.217 114 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.217 114 G C 1.692 176.621 174.900 0.047 0.000 1.150 114 G CA 1.011 46.125 45.100 0.024 0.000 0.776 114 G HN 0.448 nan 8.290 nan 0.000 0.542 115 N N 1.149 119.869 118.700 0.032 0.000 2.188 115 N HA -0.054 4.686 4.740 -0.000 0.000 0.184 115 N C 2.402 177.956 175.510 0.074 0.000 1.018 115 N CA 1.253 54.336 53.050 0.056 0.000 0.858 115 N CB -0.093 38.412 38.487 0.029 0.000 0.989 115 N HN 0.257 nan 8.380 nan 0.000 0.426 116 A N 0.171 123.000 122.820 0.015 0.000 1.975 116 A HA 0.270 4.590 4.320 -0.000 0.000 0.215 116 A C 2.140 179.807 177.584 0.138 0.000 1.170 116 A CA 1.172 53.232 52.037 0.038 0.000 0.656 116 A CB -0.318 18.488 19.000 -0.324 0.000 0.821 116 A HN 0.368 nan 8.150 nan 0.000 0.449 117 A N -0.229 122.629 122.820 0.064 0.000 2.081 117 A HA -0.021 4.299 4.320 -0.000 0.000 0.214 117 A C 1.814 179.539 177.584 0.234 0.000 1.158 117 A CA 0.951 53.097 52.037 0.181 0.000 0.724 117 A CB -0.709 18.337 19.000 0.076 0.000 0.826 117 A HN 0.655 nan 8.150 nan 0.000 0.463 118 N N -0.125 118.692 118.700 0.196 0.000 2.060 118 N HA -0.186 4.554 4.740 -0.000 0.000 0.195 118 N C 1.347 176.979 175.510 0.204 0.000 1.028 118 N CA 1.846 55.011 53.050 0.192 0.000 0.861 118 N CB -0.191 38.388 38.487 0.154 0.000 1.029 118 N HN 0.615 nan 8.380 nan 0.000 0.428 119 G N 0.391 109.322 108.800 0.217 0.000 2.176 119 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.253 119 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.253 119 G C -0.283 174.506 174.900 -0.184 0.000 0.979 119 G CA 0.313 45.501 45.100 0.146 0.000 0.641 119 G HN 0.583 nan 8.290 nan 0.000 0.530 120 D N 1.201 121.450 120.400 -0.251 0.000 2.325 120 D HA 0.360 5.000 4.640 -0.000 0.000 0.251 120 D C -0.189 175.973 176.300 -0.230 0.000 1.196 120 D CA -1.660 52.089 54.000 -0.418 0.000 0.866 120 D CB 1.505 42.113 40.800 -0.321 0.000 1.101 120 D HN 0.180 nan 8.370 nan 0.000 0.476 121 P HA -0.058 nan 4.420 nan 0.000 0.228 121 P C 1.190 178.428 177.300 -0.104 0.000 1.151 121 P CA 0.457 63.474 63.100 -0.139 0.000 0.770 121 P CB 0.222 31.858 31.700 -0.105 0.000 0.786 122 G N -0.166 108.532 108.800 -0.171 0.000 2.448 122 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.218 122 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.218 122 G C 0.741 175.742 174.900 0.167 0.000 1.135 122 G CA -0.145 44.898 45.100 -0.095 0.000 0.784 122 G HN 0.354 nan 8.290 nan 0.000 0.543 123 N N 0.856 119.609 118.700 0.087 0.000 2.454 123 N HA 0.045 4.785 4.740 -0.000 0.000 0.254 123 N C 0.243 175.817 175.510 0.107 0.000 1.228 123 N CA -0.119 53.020 53.050 0.149 0.000 0.900 123 N CB 0.839 39.379 38.487 0.089 0.000 1.089 123 N HN 0.041 nan 8.380 nan 0.000 0.449 124 D N 1.625 122.084 120.400 0.097 0.000 2.213 124 D HA -0.039 4.601 4.640 -0.000 0.000 0.205 124 D C 1.663 177.962 176.300 -0.002 0.000 0.961 124 D CA 0.943 54.983 54.000 0.067 0.000 0.853 124 D CB 0.173 40.943 40.800 -0.051 0.000 0.967 124 D HN 0.544 nan 8.370 nan 0.000 0.496 125 M N 0.516 120.105 119.600 -0.017 0.000 2.159 125 M HA -0.049 4.431 4.480 -0.000 0.000 0.263 125 M C -0.774 175.561 176.300 0.059 0.000 1.063 125 M CA 1.143 56.439 55.300 -0.006 0.000 1.110 125 M CB -1.918 30.683 32.600 0.002 0.000 1.374 125 M HN -0.085 nan 8.290 nan 0.000 0.411 126 P HA -0.144 nan 4.420 nan 0.000 0.213 126 P C 1.321 178.630 177.300 0.015 0.000 1.170 126 P CA 2.251 65.352 63.100 0.001 0.000 0.902 126 P CB -0.158 31.309 31.700 -0.389 0.000 0.789 127 A N -1.288 121.540 122.820 0.013 0.000 2.015 127 A HA -0.146 4.174 4.320 -0.000 0.000 0.219 127 A C 2.093 179.768 177.584 0.151 0.000 1.163 127 A CA 1.173 53.262 52.037 0.086 0.000 0.646 127 A CB -1.556 17.506 19.000 0.103 0.000 0.806 127 A HN 0.150 nan 8.150 nan 0.000 0.448 128 L N -0.917 120.405 121.223 0.165 0.000 2.056 128 L HA -0.113 4.227 4.340 -0.000 0.000 0.207 128 L C 2.245 179.175 176.870 0.100 0.000 1.078 128 L CA 1.937 56.873 54.840 0.159 0.000 0.749 128 L CB -0.499 41.603 42.059 0.071 0.000 0.901 128 L HN 0.279 nan 8.230 nan 0.000 0.433 129 M N -0.922 118.736 119.600 0.096 0.000 2.159 129 M HA -0.189 4.291 4.480 -0.000 0.000 0.263 129 M C 2.235 178.532 176.300 -0.005 0.000 1.063 129 M CA 1.537 56.885 55.300 0.081 0.000 1.110 129 M CB -1.193 31.534 32.600 0.210 0.000 1.374 129 M HN 0.447 nan 8.290 nan 0.000 0.411 130 Q N -0.982 118.826 119.800 0.013 0.000 2.079 130 Q HA -0.182 4.158 4.340 -0.000 0.000 0.200 130 Q C 2.476 178.390 176.000 -0.143 0.000 0.974 130 Q CA 1.710 57.456 55.803 -0.095 0.000 0.840 130 Q CB -0.457 28.303 28.738 0.038 0.000 0.898 130 Q HN 0.669 nan 8.270 nan 0.000 0.430 131 C N 0.896 120.238 119.300 0.071 0.000 2.413 131 C HA -0.133 4.327 4.460 -0.000 0.000 0.276 131 C C 2.380 177.396 174.990 0.044 0.000 1.236 131 C CA 0.745 59.856 59.018 0.155 0.000 1.735 131 C CB -0.982 26.870 27.740 0.187 0.000 2.031 131 C HN 0.483 nan 8.230 nan 0.000 0.474 132 L N 1.033 122.258 121.223 0.003 0.000 2.465 132 L HA 0.166 4.506 4.340 -0.000 0.000 0.224 132 L C 1.917 178.724 176.870 -0.105 0.000 1.145 132 L CA 1.025 55.844 54.840 -0.035 0.000 0.834 132 L CB -0.924 41.122 42.059 -0.023 0.000 0.944 132 L HN 0.696 nan 8.230 nan 0.000 0.451 133 G N 0.557 109.242 108.800 -0.192 0.000 2.246 133 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.273 133 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.273 133 G C 0.337 175.117 174.900 -0.199 0.000 1.055 133 G CA 0.111 45.050 45.100 -0.269 0.000 0.851 133 G HN 0.522 nan 8.290 nan 0.000 0.500 134 A N -0.635 122.086 122.820 -0.166 0.000 2.366 134 A HA 0.909 5.229 4.320 -0.000 0.000 0.249 134 A C 0.774 178.231 177.584 -0.212 0.000 1.084 134 A CA 0.777 52.742 52.037 -0.121 0.000 0.794 134 A CB 0.913 19.904 19.000 -0.014 0.000 1.034 134 A HN 2.181 nan 8.150 nan 0.000 0.491 135 A N 0.521 123.265 122.820 -0.127 0.000 2.350 135 A HA 0.671 4.991 4.320 -0.000 0.000 0.324 135 A C -1.416 176.184 177.584 0.026 0.000 1.118 135 A CA -0.457 51.490 52.037 -0.151 0.000 0.783 135 A CB 0.616 19.565 19.000 -0.085 0.000 1.236 135 A HN 0.650 nan 8.150 nan 0.000 0.457 136 Y N 1.084 121.296 120.300 -0.147 0.000 2.335 136 Y HA 0.352 4.902 4.550 -0.000 0.000 0.339 136 Y C 0.473 176.305 175.900 -0.113 0.000 0.987 136 Y CA -1.216 56.772 58.100 -0.186 0.000 1.140 136 Y CB 0.930 39.155 38.460 -0.392 0.000 1.173 136 Y HN 0.657 nan 8.280 nan 0.000 0.486 137 E N 4.578 124.821 120.200 0.073 0.000 2.194 137 E HA 0.457 4.807 4.350 -0.000 0.000 0.284 137 E C -0.973 175.642 176.600 0.024 0.000 1.035 137 E CA -0.361 56.060 56.400 0.034 0.000 0.836 137 E CB 1.119 30.828 29.700 0.015 0.000 1.070 137 E HN 0.493 nan 8.360 nan 0.000 0.401 138 L N 2.246 123.492 121.223 0.037 0.000 2.346 138 L HA 0.508 4.848 4.340 -0.000 0.000 0.274 138 L C -0.127 176.757 176.870 0.024 0.000 1.007 138 L CA -0.753 54.110 54.840 0.039 0.000 0.818 138 L CB 2.079 44.184 42.059 0.077 0.000 1.284 138 L HN 0.413 nan 8.230 nan 0.000 0.424 139 T N 1.359 115.922 114.554 0.015 0.000 2.840 139 T HA 0.651 5.001 4.350 -0.000 0.000 0.287 139 T C 0.061 174.763 174.700 0.005 0.000 0.991 139 T CA -0.522 61.582 62.100 0.007 0.000 0.964 139 T CB 1.840 70.708 68.868 -0.001 0.000 0.954 139 T HN 0.832 nan 8.240 nan 0.000 0.438 140 G N 2.577 111.379 108.800 0.004 0.000 3.211 140 G HA2 0.655 4.615 3.960 -0.000 0.000 0.262 140 G HA3 0.655 4.615 3.960 -0.000 0.000 0.262 140 G C -1.861 173.035 174.900 -0.006 0.000 1.352 140 G CA -1.357 43.743 45.100 -0.001 0.000 1.004 140 G HN 0.362 nan 8.290 nan 0.000 0.559 141 P HA -0.030 nan 4.420 nan 0.000 0.221 141 P C 0.733 178.028 177.300 -0.008 0.000 1.150 141 P CA 1.091 64.184 63.100 -0.012 0.000 0.800 141 P CB 0.428 32.119 31.700 -0.016 0.000 0.787 142 E N -0.268 119.929 120.200 -0.005 0.000 2.489 142 E HA 0.296 4.646 4.350 -0.000 0.000 0.193 142 E C 1.016 177.615 176.600 -0.001 0.000 1.057 142 E CA 0.160 56.558 56.400 -0.003 0.000 0.866 142 E CB 0.031 29.730 29.700 -0.001 0.000 0.916 142 E HN 0.256 nan 8.360 nan 0.000 0.500 143 G N 0.977 109.776 108.800 -0.001 0.000 2.352 143 G HA2 0.062 4.022 3.960 -0.000 0.000 0.324 143 G HA3 0.062 4.022 3.960 -0.000 0.000 0.324 143 G C -1.061 173.841 174.900 0.003 0.000 1.249 143 G CA -0.615 44.485 45.100 -0.000 0.000 1.053 143 G HN 0.271 nan 8.290 nan 0.000 0.492 144 A N -0.173 122.649 122.820 0.004 0.000 2.303 144 A HA 1.010 5.330 4.320 -0.000 0.000 0.317 144 A C 0.485 178.075 177.584 0.010 0.000 1.149 144 A CA 0.739 52.780 52.037 0.007 0.000 0.822 144 A CB 0.945 19.948 19.000 0.004 0.000 1.131 144 A HN 1.896 nan 8.150 nan 0.000 0.493 145 R N 0.324 120.834 120.500 0.017 0.000 2.733 145 R HA 0.775 5.115 4.340 -0.000 0.000 0.272 145 R C -1.982 174.333 176.300 0.025 0.000 1.029 145 R CA -0.790 55.321 56.100 0.019 0.000 0.888 145 R CB 1.031 31.345 30.300 0.023 0.000 1.251 145 R HN 0.462 nan 8.270 nan 0.000 0.464 146 I N 1.385 121.967 120.570 0.020 0.000 2.545 146 I HA 0.488 4.658 4.170 -0.000 0.000 0.292 146 I C -0.929 175.196 176.117 0.013 0.000 1.040 146 I CA -1.355 59.955 61.300 0.017 0.000 1.068 146 I CB 2.501 40.499 38.000 -0.003 0.000 1.251 146 I HN 0.301 nan 8.210 nan 0.000 0.424 147 V N 4.674 124.598 119.914 0.016 0.000 2.531 147 V HA 0.539 4.659 4.120 -0.000 0.000 0.301 147 V C 0.322 176.335 176.094 -0.134 0.000 1.034 147 V CA -0.795 61.507 62.300 0.004 0.000 0.865 147 V CB 1.732 33.641 31.823 0.143 0.000 0.995 147 V HN 0.856 nan 8.190 nan 0.000 0.424 148 A N 3.470 126.196 122.820 -0.156 0.000 2.498 148 A HA 0.561 4.881 4.320 -0.000 0.000 0.239 148 A C 1.607 178.948 177.584 -0.406 0.000 1.068 148 A CA 0.522 52.398 52.037 -0.268 0.000 0.766 148 A CB 0.433 19.313 19.000 -0.200 0.000 1.003 148 A HN 1.507 nan 8.150 nan 0.000 0.497 149 A N 2.432 124.860 122.820 -0.654 0.000 1.940 149 A HA -0.181 4.139 4.320 -0.000 0.000 0.219 149 A C 2.120 179.627 177.584 -0.130 0.000 1.176 149 A CA 1.776 53.401 52.037 -0.686 0.000 0.631 149 A CB -0.417 18.258 19.000 -0.542 0.000 0.814 149 A HN 0.897 nan 8.150 nan 0.000 0.446 150 R N -0.441 119.956 120.500 -0.172 0.000 2.193 150 R HA -0.088 4.252 4.340 -0.000 0.000 0.229 150 R C 0.347 176.674 176.300 0.045 0.000 1.110 150 R CA 1.308 57.370 56.100 -0.065 0.000 0.988 150 R CB -0.134 30.010 30.300 -0.260 0.000 0.871 150 R HN 0.474 nan 8.270 nan 0.000 0.458 151 D N -1.398 119.002 120.400 -0.001 0.000 2.398 151 D HA -0.038 4.602 4.640 -0.000 0.000 0.210 151 D C 0.675 177.001 176.300 0.044 0.000 1.094 151 D CA 0.193 54.212 54.000 0.032 0.000 0.839 151 D CB 0.209 41.007 40.800 -0.002 0.000 0.963 151 D HN 0.183 nan 8.370 nan 0.000 0.506 152 Y N 0.263 120.469 120.300 -0.158 0.000 2.475 152 Y HA 0.014 4.564 4.550 -0.000 0.000 0.289 152 Y C -0.227 175.423 175.900 -0.417 0.000 1.121 152 Y CA 0.521 58.421 58.100 -0.333 0.000 1.257 152 Y CB 0.157 38.290 38.460 -0.544 0.000 1.026 152 Y HN -0.195 nan 8.280 nan 0.000 0.555 153 Y N 0.223 120.601 120.300 0.129 0.000 2.331 153 Y HA 0.356 4.906 4.550 -0.000 0.000 0.338 153 Y C 0.763 176.693 175.900 0.050 0.000 0.992 153 Y CA -0.710 57.439 58.100 0.082 0.000 1.121 153 Y CB 1.708 40.253 38.460 0.142 0.000 1.184 153 Y HN -0.101 nan 8.280 nan 0.000 0.469 154 Q N 1.515 121.414 119.800 0.166 0.000 2.322 154 Q HA 0.428 4.768 4.340 -0.000 0.000 0.250 154 Q C 0.614 176.680 176.000 0.110 0.000 0.853 154 Q CA 0.387 56.250 55.803 0.101 0.000 0.951 154 Q CB 1.769 30.527 28.738 0.034 0.000 1.114 154 Q HN 0.935 nan 8.270 nan 0.000 0.523 155 G N -0.540 108.384 108.800 0.207 0.000 2.340 155 G HA2 0.512 4.472 3.960 -0.000 0.000 0.299 155 G HA3 0.512 4.472 3.960 -0.000 0.000 0.299 155 G C -1.581 173.476 174.900 0.261 0.000 1.291 155 G CA -0.479 44.746 45.100 0.207 0.000 0.841 155 G HN 0.078 nan 8.290 nan 0.000 0.500 156 A N -0.818 122.135 122.820 0.221 0.000 2.515 156 A HA 0.503 4.823 4.320 -0.000 0.000 0.263 156 A C 0.434 178.082 177.584 0.106 0.000 1.096 156 A CA 0.860 52.918 52.037 0.035 0.000 0.769 156 A CB -1.046 17.975 19.000 0.035 0.000 1.040 156 A HN 1.768 nan 8.150 nan 0.000 0.505 157 Y N -0.935 119.383 120.300 0.031 0.000 4.604 157 Y HA -0.240 4.310 4.550 -0.000 0.000 0.230 157 Y C -0.274 175.455 175.900 -0.285 0.000 1.066 157 Y CA 1.199 59.222 58.100 -0.128 0.000 1.990 157 Y CB -2.796 35.525 38.460 -0.233 0.000 1.619 157 Y HN 0.625 nan 8.280 nan 0.000 0.649 158 F N 0.536 120.552 119.950 0.109 0.000 2.403 158 F HA 0.592 5.119 4.527 -0.000 0.000 0.355 158 F C 0.597 176.372 175.800 -0.041 0.000 1.119 158 F CA -0.399 57.623 58.000 0.037 0.000 1.007 158 F CB 1.546 40.565 39.000 0.032 0.000 1.194 158 F HN -0.002 nan 8.300 nan 0.000 0.443 159 T N -0.897 113.652 114.554 -0.009 0.000 2.864 159 T HA 0.678 5.028 4.350 -0.000 0.000 0.289 159 T C 0.698 175.151 174.700 -0.412 0.000 1.082 159 T CA -0.416 61.466 62.100 -0.363 0.000 1.009 159 T CB 1.671 70.118 68.868 -0.702 0.000 1.234 159 T HN 0.415 nan 8.240 nan 0.000 0.526 160 A N 0.096 122.480 122.820 -0.728 0.000 2.167 160 A HA 0.307 4.627 4.320 -0.000 0.000 0.214 160 A C 1.025 178.474 177.584 -0.225 0.000 1.151 160 A CA -0.086 51.725 52.037 -0.375 0.000 0.735 160 A CB -0.992 17.856 19.000 -0.253 0.000 0.802 160 A HN 0.823 nan 8.150 nan 0.000 0.467 161 I N 0.592 120.994 120.570 -0.280 0.000 2.813 161 I HA 0.040 4.210 4.170 -0.000 0.000 0.287 161 I C -0.102 176.001 176.117 -0.023 0.000 1.196 161 I CA 0.022 61.307 61.300 -0.025 0.000 1.421 161 I CB 0.526 38.561 38.000 0.057 0.000 1.365 161 I HN 0.229 nan 8.210 nan 0.000 0.591 162 E N 7.238 127.443 120.200 0.009 0.000 2.232 162 E HA 0.448 4.798 4.350 -0.000 0.000 0.264 162 E C -2.318 174.285 176.600 0.004 0.000 0.973 162 E CA -2.073 54.329 56.400 0.004 0.000 0.849 162 E CB 0.677 30.381 29.700 0.007 0.000 1.198 162 E HN 0.355 nan 8.360 nan 0.000 0.407 163 P HA 0.059 nan 4.420 nan 0.000 0.264 163 P C 0.569 177.864 177.300 -0.008 0.000 1.193 163 P CA 1.098 64.195 63.100 -0.006 0.000 0.763 163 P CB 0.328 32.024 31.700 -0.006 0.000 0.810 164 G N 1.566 110.357 108.800 -0.015 0.000 2.179 164 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.260 164 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.260 164 G C 0.069 174.961 174.900 -0.012 0.000 0.977 164 G CA -0.208 44.879 45.100 -0.020 0.000 0.641 164 G HN 0.558 nan 8.290 nan 0.000 0.533 165 E N -0.310 119.890 120.200 0.000 0.000 2.283 165 E HA 0.691 5.041 4.350 -0.000 0.000 0.271 165 E C -0.021 176.586 176.600 0.012 0.000 1.031 165 E CA -0.513 55.893 56.400 0.011 0.000 0.868 165 E CB 1.399 31.116 29.700 0.030 0.000 1.094 165 E HN 0.244 nan 8.360 nan 0.000 0.401 166 L N 2.723 123.951 121.223 0.010 0.000 2.365 166 L HA 0.400 4.740 4.340 -0.000 0.000 0.273 166 L C -0.647 176.224 176.870 0.003 0.000 1.000 166 L CA -0.888 53.954 54.840 0.003 0.000 0.819 166 L CB 1.703 43.757 42.059 -0.009 0.000 1.284 166 L HN 0.385 nan 8.230 nan 0.000 0.418 167 L N 2.502 123.718 121.223 -0.012 0.000 2.315 167 L HA 0.197 4.537 4.340 -0.000 0.000 0.283 167 L C 1.128 177.962 176.870 -0.059 0.000 1.089 167 L CA 0.002 54.810 54.840 -0.053 0.000 0.833 167 L CB 1.243 43.220 42.059 -0.137 0.000 1.170 167 L HN 0.866 nan 8.230 nan 0.000 0.442 168 T N 1.290 115.818 114.554 -0.044 0.000 3.040 168 T HA 0.487 4.837 4.350 -0.000 0.000 0.252 168 T C 0.476 175.152 174.700 -0.041 0.000 1.064 168 T CA 0.349 62.428 62.100 -0.035 0.000 1.110 168 T CB 0.348 69.205 68.868 -0.019 0.000 0.921 168 T HN 0.648 nan 8.240 nan 0.000 0.480 169 A N 0.243 123.035 122.820 -0.047 0.000 2.608 169 A HA 0.707 5.027 4.320 -0.000 0.000 0.292 169 A C -1.803 175.761 177.584 -0.034 0.000 1.066 169 A CA -1.009 51.005 52.037 -0.039 0.000 0.676 169 A CB 0.903 19.894 19.000 -0.015 0.000 1.277 169 A HN 0.357 nan 8.150 nan 0.000 0.413 170 I N 1.069 121.627 120.570 -0.019 0.000 2.406 170 I HA 0.487 4.657 4.170 -0.000 0.000 0.290 170 I C 0.238 176.380 176.117 0.043 0.000 0.999 170 I CA -0.430 60.895 61.300 0.041 0.000 1.124 170 I CB 1.821 39.834 38.000 0.021 0.000 1.289 170 I HN 0.710 nan 8.210 nan 0.000 0.441 171 R N 7.556 128.087 120.500 0.052 0.000 2.265 171 R HA 0.650 4.990 4.340 -0.000 0.000 0.328 171 R C -1.360 174.944 176.300 0.006 0.000 0.969 171 R CA -0.434 55.678 56.100 0.020 0.000 0.832 171 R CB 0.832 31.136 30.300 0.007 0.000 1.139 171 R HN 0.614 nan 8.270 nan 0.000 0.457 172 I N 6.745 127.314 120.570 -0.001 0.000 2.382 172 I HA 0.354 4.524 4.170 -0.000 0.000 0.286 172 I C -2.215 173.881 176.117 -0.036 0.000 1.002 172 I CA -2.823 58.464 61.300 -0.021 0.000 1.135 172 I CB 2.141 40.131 38.000 -0.017 0.000 1.288 172 I HN 0.419 nan 8.210 nan 0.000 0.448 173 P HA 0.033 nan 4.420 nan 0.000 0.268 173 P C -0.434 176.819 177.300 -0.078 0.000 1.204 173 P CA -0.116 62.949 63.100 -0.058 0.000 0.768 173 P CB 0.616 32.276 31.700 -0.066 0.000 0.842 174 V N 6.728 126.598 119.914 -0.074 0.000 2.427 174 V HA 0.169 4.289 4.120 -0.000 0.000 0.268 174 V C -1.703 174.306 176.094 -0.143 0.000 1.046 174 V CA -1.283 60.953 62.300 -0.105 0.000 0.970 174 V CB 0.225 32.004 31.823 -0.073 0.000 1.001 174 V HN 0.585 nan 8.190 nan 0.000 0.476 175 P HA 0.257 nan 4.420 nan 0.000 0.272 175 P C -2.566 174.609 177.300 -0.209 0.000 1.230 175 P CA -1.136 61.754 63.100 -0.351 0.000 0.788 175 P CB -0.213 30.959 31.700 -0.881 0.000 0.949 176 P HA 0.014 nan 4.420 nan 0.000 0.267 176 P C -0.104 177.272 177.300 0.128 0.000 1.200 176 P CA 0.097 63.208 63.100 0.018 0.000 0.772 176 P CB -0.089 31.634 31.700 0.038 0.000 0.855 177 T N -0.607 114.006 114.554 0.098 0.000 2.932 177 T HA 0.324 4.674 4.350 -0.000 0.000 0.312 177 T C 1.273 176.046 174.700 0.121 0.000 1.071 177 T CA 0.275 62.445 62.100 0.116 0.000 1.128 177 T CB -0.039 68.861 68.868 0.052 0.000 0.984 177 T HN 0.857 nan 8.240 nan 0.000 0.549 178 G N 1.374 110.227 108.800 0.088 0.000 2.179 178 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.260 178 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.260 178 G C 0.240 175.177 174.900 0.060 0.000 0.977 178 G CA 0.370 45.498 45.100 0.047 0.000 0.641 178 G HN 1.498 nan 8.290 nan 0.000 0.533 179 H N 0.694 119.806 119.070 0.070 0.000 2.836 179 H HA 0.508 5.064 4.556 -0.000 0.000 0.368 179 H C 0.795 176.227 175.328 0.173 0.000 1.164 179 H CA 0.207 56.312 56.048 0.094 0.000 1.425 179 H CB 0.503 30.314 29.762 0.081 0.000 1.414 179 H HN 0.529 nan 8.280 nan 0.000 0.614 180 G N 1.186 110.081 108.800 0.158 0.000 2.425 180 G HA2 0.466 4.426 3.960 -0.000 0.000 0.302 180 G HA3 0.466 4.426 3.960 -0.000 0.000 0.302 180 G C -1.512 173.521 174.900 0.221 0.000 1.159 180 G CA -0.551 44.582 45.100 0.054 0.000 0.865 180 G HN 0.822 nan 8.290 nan 0.000 0.515 181 Y N -2.055 118.251 120.300 0.011 0.000 2.624 181 Y HA 0.799 5.349 4.550 -0.000 0.000 0.334 181 Y C -0.478 175.450 175.900 0.046 0.000 1.155 181 Y CA -1.587 56.559 58.100 0.075 0.000 1.046 181 Y CB 1.140 39.664 38.460 0.107 0.000 1.316 181 Y HN 1.266 nan 8.280 nan 0.000 0.457 182 A N 1.473 124.376 122.820 0.137 0.000 2.585 182 A HA 0.563 4.883 4.320 -0.000 0.000 0.299 182 A C -2.829 174.858 177.584 0.172 0.000 1.047 182 A CA -0.681 51.400 52.037 0.073 0.000 0.723 182 A CB 0.886 19.852 19.000 -0.056 0.000 1.275 182 A HN 1.133 nan 8.150 nan 0.000 0.408 183 Y N 0.935 121.272 120.300 0.061 0.000 2.326 183 Y HA 0.649 5.199 4.550 -0.000 0.000 0.329 183 Y C -0.264 175.649 175.900 0.023 0.000 0.973 183 Y CA -0.344 57.786 58.100 0.050 0.000 1.162 183 Y CB 1.712 40.207 38.460 0.059 0.000 1.147 183 Y HN 0.779 nan 8.280 nan 0.000 0.456 184 E N 5.519 125.552 120.200 -0.278 0.000 2.155 184 E HA 0.323 4.673 4.350 -0.000 0.000 0.264 184 E C -1.517 174.945 176.600 -0.229 0.000 0.886 184 E CA -0.650 55.655 56.400 -0.159 0.000 0.752 184 E CB 0.892 30.513 29.700 -0.131 0.000 1.133 184 E HN 0.560 nan 8.360 nan 0.000 0.414 185 K N 4.418 124.780 120.400 -0.063 0.000 2.270 185 K HA 0.483 4.803 4.320 -0.000 0.000 0.255 185 K C -1.534 175.066 176.600 -0.000 0.000 0.936 185 K CA -1.040 55.235 56.287 -0.018 0.000 0.809 185 K CB 0.954 33.540 32.500 0.143 0.000 1.131 185 K HN 0.452 nan 8.250 nan 0.000 0.427 186 L N 5.127 126.343 121.223 -0.011 0.000 2.313 186 L HA 0.502 4.842 4.340 -0.000 0.000 0.283 186 L C -1.274 175.615 176.870 0.033 0.000 1.013 186 L CA 0.126 54.969 54.840 0.005 0.000 0.816 186 L CB 0.860 42.904 42.059 -0.025 0.000 1.236 186 L HN 0.742 nan 8.230 nan 0.000 0.419 187 K N 3.062 123.490 120.400 0.047 0.000 2.533 187 K HA 0.550 4.870 4.320 -0.000 0.000 0.272 187 K C -0.182 176.453 176.600 0.057 0.000 0.985 187 K CA -0.909 55.411 56.287 0.057 0.000 0.876 187 K CB 1.566 34.093 32.500 0.044 0.000 1.452 187 K HN 0.439 nan 8.250 nan 0.000 0.439 188 R N 0.230 120.766 120.500 0.060 0.000 2.148 188 R HA -0.004 4.336 4.340 -0.000 0.000 0.223 188 R C 0.011 176.333 176.300 0.036 0.000 1.088 188 R CA 1.363 57.494 56.100 0.053 0.000 0.985 188 R CB -0.134 30.199 30.300 0.056 0.000 0.880 188 R HN 0.735 nan 8.270 nan 0.000 0.451 189 K N -1.252 119.165 120.400 0.027 0.000 2.711 189 K HA 0.190 4.510 4.320 -0.000 0.000 0.294 189 K C -0.999 175.603 176.600 0.004 0.000 1.037 189 K CA -0.964 55.333 56.287 0.017 0.000 0.858 189 K CB 0.642 33.151 32.500 0.016 0.000 1.521 189 K HN -0.299 nan 8.250 nan 0.000 0.386 190 I N 1.569 122.139 120.570 0.000 0.000 2.919 190 I HA -0.024 4.146 4.170 -0.000 0.000 0.303 190 I C 1.572 177.671 176.117 -0.030 0.000 1.221 190 I CA 2.421 63.714 61.300 -0.011 0.000 1.444 190 I CB -0.374 37.623 38.000 -0.005 0.000 1.331 190 I HN 1.065 nan 8.210 nan 0.000 0.572 191 G N 4.888 113.652 108.800 -0.060 0.000 2.225 191 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.254 191 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.254 191 G C 0.202 174.987 174.900 -0.192 0.000 0.988 191 G CA 0.320 45.354 45.100 -0.110 0.000 0.625 191 G HN 0.624 nan 8.290 nan 0.000 0.527 192 D N 0.100 120.427 120.400 -0.122 0.000 2.302 192 D HA 0.502 5.142 4.640 -0.000 0.000 0.248 192 D C 0.555 176.775 176.300 -0.134 0.000 1.094 192 D CA -0.489 53.452 54.000 -0.100 0.000 0.897 192 D CB 0.195 41.001 40.800 0.010 0.000 1.200 192 D HN 0.219 nan 8.370 nan 0.000 0.429 193 Y N 1.230 121.557 120.300 0.046 0.000 2.480 193 Y HA 0.320 4.870 4.550 -0.000 0.000 0.338 193 Y C 1.134 177.061 175.900 0.046 0.000 1.220 193 Y CA -0.535 57.592 58.100 0.045 0.000 1.430 193 Y CB 0.454 38.936 38.460 0.037 0.000 1.311 193 Y HN 0.395 nan 8.280 nan 0.000 0.575 194 A N 2.026 124.963 122.820 0.196 0.000 2.531 194 A HA 0.063 4.383 4.320 -0.000 0.000 0.236 194 A C 1.209 178.848 177.584 0.090 0.000 1.062 194 A CA 0.244 52.352 52.037 0.118 0.000 0.760 194 A CB -0.104 18.957 19.000 0.102 0.000 0.995 194 A HN 0.940 nan 8.150 nan 0.000 0.501 195 T N 1.021 115.610 114.554 0.059 0.000 2.857 195 T HA 0.322 4.672 4.350 -0.000 0.000 0.266 195 T C 0.740 175.422 174.700 -0.029 0.000 1.048 195 T CA 1.777 63.899 62.100 0.036 0.000 1.139 195 T CB -0.184 68.711 68.868 0.046 0.000 0.874 195 T HN 1.554 nan 8.240 nan 0.000 0.455 196 A N -0.371 122.423 122.820 -0.045 0.000 2.583 196 A HA 0.750 5.070 4.320 -0.000 0.000 0.298 196 A C -1.620 175.914 177.584 -0.084 0.000 1.055 196 A CA -0.349 51.642 52.037 -0.076 0.000 0.714 196 A CB 0.752 19.669 19.000 -0.138 0.000 1.277 196 A HN 0.477 nan 8.150 nan 0.000 0.406 197 A N 0.162 122.915 122.820 -0.111 0.000 2.572 197 A HA 1.038 5.358 4.320 -0.000 0.000 0.295 197 A C -0.468 176.930 177.584 -0.310 0.000 1.072 197 A CA 0.027 51.921 52.037 -0.238 0.000 0.691 197 A CB 1.368 20.235 19.000 -0.222 0.000 1.291 197 A HN 2.634 nan 8.150 nan 0.000 0.404 198 A N 0.308 122.855 122.820 -0.454 0.000 2.393 198 A HA 0.887 5.207 4.320 -0.000 0.000 0.306 198 A C -0.226 177.109 177.584 -0.415 0.000 1.050 198 A CA 0.064 51.909 52.037 -0.321 0.000 0.724 198 A CB 1.354 20.245 19.000 -0.182 0.000 1.248 198 A HN 2.426 nan 8.150 nan 0.000 0.424 199 A N 1.499 124.229 122.820 -0.150 0.000 2.318 199 A HA 0.743 5.063 4.320 -0.000 0.000 0.324 199 A C -0.860 176.779 177.584 0.091 0.000 1.170 199 A CA -0.480 51.602 52.037 0.076 0.000 0.810 199 A CB 1.015 20.201 19.000 0.310 0.000 1.198 199 A HN 1.312 nan 8.150 nan 0.000 0.484 200 V N 2.771 122.754 119.914 0.115 0.000 2.760 200 V HA 0.650 4.770 4.120 -0.000 0.000 0.309 200 V C -0.537 175.654 176.094 0.162 0.000 1.077 200 V CA -0.497 61.867 62.300 0.108 0.000 0.910 200 V CB 1.865 33.717 31.823 0.048 0.000 1.008 200 V HN 1.215 nan 8.190 nan 0.000 0.424 201 V N 3.684 123.695 119.914 0.162 0.000 2.760 201 V HA 0.979 5.099 4.120 -0.000 0.000 0.309 201 V C -1.053 175.134 176.094 0.154 0.000 1.077 201 V CA -0.797 61.628 62.300 0.208 0.000 0.910 201 V CB 1.577 33.507 31.823 0.178 0.000 1.008 201 V HN 1.045 nan 8.190 nan 0.000 0.424 202 L N 1.171 122.496 121.223 0.169 0.000 2.671 202 L HA 1.056 5.396 4.340 -0.000 0.000 0.259 202 L C -0.333 176.615 176.870 0.130 0.000 1.021 202 L CA -0.363 54.546 54.840 0.115 0.000 0.871 202 L CB 1.682 43.785 42.059 0.074 0.000 1.472 202 L HN 1.006 nan 8.230 nan 0.000 0.410 203 T N -1.340 113.270 114.554 0.092 0.000 2.907 203 T HA 0.882 5.232 4.350 -0.000 0.000 0.292 203 T C -0.488 174.244 174.700 0.054 0.000 1.043 203 T CA -0.771 61.382 62.100 0.087 0.000 1.003 203 T CB 1.755 70.671 68.868 0.081 0.000 1.084 203 T HN 0.667 nan 8.240 nan 0.000 0.483 204 M N 1.704 121.331 119.600 0.045 0.000 2.591 204 M HA 0.719 5.199 4.480 -0.000 0.000 0.306 204 M C -0.564 175.751 176.300 0.025 0.000 1.190 204 M CA -0.755 54.562 55.300 0.028 0.000 0.889 204 M CB 2.027 34.639 32.600 0.020 0.000 1.728 204 M HN 0.881 nan 8.290 nan 0.000 0.458 205 S N -0.317 115.393 115.700 0.018 0.000 2.592 205 S HA 0.566 5.036 4.470 -0.000 0.000 0.275 205 S C 0.242 174.848 174.600 0.010 0.000 1.169 205 S CA 0.389 58.598 58.200 0.015 0.000 0.958 205 S CB 1.113 64.323 63.200 0.016 0.000 1.095 205 S HN 1.209 nan 8.310 nan 0.000 0.471 206 G N 2.693 111.498 108.800 0.008 0.000 2.321 206 G HA2 0.005 3.965 3.960 -0.000 0.000 0.287 206 G HA3 0.005 3.965 3.960 -0.000 0.000 0.287 206 G C 1.370 176.272 174.900 0.004 0.000 1.018 206 G CA 1.063 46.166 45.100 0.006 0.000 0.855 206 G HN 2.284 nan 8.290 nan 0.000 0.507 207 G N -1.965 106.837 108.800 0.004 0.000 2.162 207 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.260 207 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.260 207 G C 0.277 175.178 174.900 0.002 0.000 0.976 207 G CA 1.385 46.486 45.100 0.001 0.000 0.655 207 G HN 1.171 nan 8.290 nan 0.000 0.533 208 K N -0.485 119.918 120.400 0.005 0.000 2.318 208 K HA 0.648 4.968 4.320 -0.000 0.000 0.249 208 K C 0.146 176.751 176.600 0.009 0.000 0.942 208 K CA -0.515 55.775 56.287 0.005 0.000 0.808 208 K CB 1.612 34.115 32.500 0.004 0.000 1.189 208 K HN 0.420 nan 8.250 nan 0.000 0.428 209 C N 3.817 123.122 119.300 0.009 0.000 2.576 209 C HA 0.258 4.718 4.460 -0.000 0.000 0.401 209 C C 1.397 176.397 174.990 0.017 0.000 1.314 209 C CA -0.433 58.594 59.018 0.015 0.000 1.855 209 C CB -0.917 26.830 27.740 0.012 0.000 2.537 209 C HN 0.661 nan 8.230 nan 0.000 0.578 210 V N 4.921 124.850 119.914 0.024 0.000 2.575 210 V HA 0.154 4.274 4.120 -0.000 0.000 0.242 210 V C 1.114 177.226 176.094 0.030 0.000 1.045 210 V CA 1.479 63.794 62.300 0.025 0.000 1.065 210 V CB -0.201 31.638 31.823 0.027 0.000 0.717 210 V HN 0.998 nan 8.190 nan 0.000 0.467 211 S N -0.621 115.102 115.700 0.038 0.000 2.564 211 S HA 0.877 5.347 4.470 -0.000 0.000 0.274 211 S C -0.854 173.779 174.600 0.055 0.000 1.124 211 S CA -0.051 58.178 58.200 0.047 0.000 0.869 211 S CB 2.596 65.825 63.200 0.048 0.000 1.105 211 S HN 0.862 nan 8.310 nan 0.000 0.472 212 A N 0.902 123.760 122.820 0.064 0.000 2.540 212 A HA 0.844 5.164 4.320 -0.000 0.000 0.297 212 A C -0.703 176.941 177.584 0.100 0.000 1.056 212 A CA -0.494 51.584 52.037 0.069 0.000 0.700 212 A CB 1.476 20.498 19.000 0.038 0.000 1.280 212 A HN 1.423 nan 8.150 nan 0.000 0.398 213 S N 1.499 117.278 115.700 0.132 0.000 2.548 213 S HA 0.816 5.286 4.470 -0.000 0.000 0.276 213 S C -1.234 173.479 174.600 0.189 0.000 1.129 213 S CA -0.444 57.893 58.200 0.227 0.000 0.931 213 S CB 0.606 63.986 63.200 0.301 0.000 1.068 213 S HN 0.659 nan 8.310 nan 0.000 0.480 214 I N 3.067 123.743 120.570 0.177 0.000 2.533 214 I HA 0.590 4.760 4.170 -0.000 0.000 0.290 214 I C 0.428 176.655 176.117 0.182 0.000 1.056 214 I CA -0.823 60.543 61.300 0.111 0.000 1.057 214 I CB 2.294 40.290 38.000 -0.007 0.000 1.240 214 I HN 0.725 nan 8.210 nan 0.000 0.423 215 G N 6.230 115.129 108.800 0.164 0.000 2.448 215 G HA2 0.803 4.763 3.960 -0.000 0.000 0.324 215 G HA3 0.803 4.763 3.960 -0.000 0.000 0.324 215 G C -1.199 173.744 174.900 0.070 0.000 1.203 215 G CA -0.550 44.656 45.100 0.176 0.000 0.954 215 G HN 0.421 nan 8.290 nan 0.000 0.480 216 L N 1.216 122.470 121.223 0.053 0.000 2.356 216 L HA 0.487 4.827 4.340 -0.000 0.000 0.277 216 L C -0.072 176.806 176.870 0.013 0.000 0.996 216 L CA -0.703 54.136 54.840 -0.002 0.000 0.822 216 L CB 2.447 44.495 42.059 -0.019 0.000 1.256 216 L HN 0.362 nan 8.230 nan 0.000 0.413 217 T N 1.620 116.176 114.554 0.004 0.000 2.795 217 T HA 0.201 4.551 4.350 -0.000 0.000 0.282 217 T C 0.533 175.243 174.700 0.017 0.000 0.980 217 T CA -0.201 61.922 62.100 0.038 0.000 1.012 217 T CB 0.856 69.803 68.868 0.132 0.000 0.936 217 T HN 0.661 nan 8.240 nan 0.000 0.457 218 N N 1.434 120.140 118.700 0.010 0.000 2.725 218 N HA -0.154 4.586 4.740 -0.000 0.000 0.249 218 N C 0.302 175.807 175.510 -0.008 0.000 1.103 218 N CA 1.091 54.143 53.050 0.003 0.000 0.707 218 N CB -1.180 37.330 38.487 0.038 0.000 1.043 218 N HN 0.565 nan 8.380 nan 0.000 0.553 219 V N -3.743 116.161 119.914 -0.017 0.000 2.988 219 V HA 0.907 5.027 4.120 -0.000 0.000 0.356 219 V C 0.475 176.560 176.094 -0.015 0.000 1.380 219 V CA 0.307 62.594 62.300 -0.022 0.000 1.184 219 V CB 0.266 32.066 31.823 -0.039 0.000 1.204 219 V HN 0.541 nan 8.190 nan 0.000 0.530 220 A N 1.301 124.114 122.820 -0.012 0.000 2.483 220 A HA 0.481 4.801 4.320 -0.000 0.000 0.294 220 A C 0.340 177.921 177.584 -0.006 0.000 1.077 220 A CA -0.146 51.888 52.037 -0.004 0.000 0.633 220 A CB 0.193 19.194 19.000 0.002 0.000 1.318 220 A HN 0.438 nan 8.150 nan 0.000 0.455 221 N N -0.791 117.912 118.700 0.005 0.000 2.521 221 N HA 0.107 4.847 4.740 -0.000 0.000 0.188 221 N C 0.366 175.882 175.510 0.009 0.000 1.146 221 N CA 1.162 54.216 53.050 0.007 0.000 0.893 221 N CB -0.043 38.460 38.487 0.027 0.000 0.975 221 N HN 0.888 nan 8.380 nan 0.000 0.451 222 T N -3.772 110.787 114.554 0.008 0.000 2.816 222 T HA 0.425 4.775 4.350 -0.000 0.000 0.299 222 T C -3.200 171.475 174.700 -0.041 0.000 1.230 222 T CA -1.858 60.244 62.100 0.003 0.000 1.007 222 T CB 2.121 71.042 68.868 0.088 0.000 1.289 222 T HN -0.200 nan 8.240 nan 0.000 0.508 223 P HA 0.493 nan 4.420 nan 0.000 0.274 223 P C -0.980 176.323 177.300 0.006 0.000 1.256 223 P CA -0.578 62.462 63.100 -0.099 0.000 0.795 223 P CB 0.686 32.244 31.700 -0.238 0.000 1.038 224 L N -0.003 121.250 121.223 0.051 0.000 2.408 224 L HA 0.449 4.789 4.340 -0.000 0.000 0.268 224 L C -0.738 176.242 176.870 0.185 0.000 0.986 224 L CA -0.739 54.162 54.840 0.102 0.000 0.820 224 L CB 2.248 44.336 42.059 0.048 0.000 1.303 224 L HN 0.433 nan 8.230 nan 0.000 0.411 225 W N 3.152 124.461 121.300 0.015 0.000 2.314 225 W HA 0.624 5.284 4.660 -0.000 0.000 0.310 225 W C -0.231 176.292 176.519 0.007 0.000 1.075 225 W CA -1.180 56.174 57.345 0.015 0.000 1.253 225 W CB 1.439 30.912 29.460 0.022 0.000 1.238 225 W HN 0.516 nan 8.180 nan 0.000 0.440 226 A N 5.619 128.247 122.820 -0.320 0.000 3.004 226 A HA 0.127 4.447 4.320 -0.000 0.000 0.286 226 A C 1.364 178.531 177.584 -0.696 0.000 1.632 226 A CA -0.037 51.774 52.037 -0.375 0.000 1.339 226 A CB -0.487 18.395 19.000 -0.197 0.000 1.136 226 A HN 0.883 nan 8.150 nan 0.000 0.577 227 E N 1.231 120.829 120.200 -1.003 0.000 2.031 227 E HA -0.208 4.142 4.350 -0.000 0.000 0.193 227 E C 1.365 177.649 176.600 -0.526 0.000 0.994 227 E CA 1.609 57.318 56.400 -1.153 0.000 0.800 227 E CB 0.020 29.022 29.700 -1.162 0.000 0.752 227 E HN 0.755 nan 8.360 nan 0.000 0.447 228 E N 0.197 120.191 120.200 -0.344 0.000 2.085 228 E HA -0.220 4.130 4.350 -0.000 0.000 0.194 228 E C 2.079 178.576 176.600 -0.171 0.000 0.994 228 E CA 1.001 57.279 56.400 -0.203 0.000 0.801 228 E CB -0.252 29.360 29.700 -0.145 0.000 0.743 228 E HN 0.381 nan 8.360 nan 0.000 0.453 229 A N 1.348 124.057 122.820 -0.186 0.000 1.908 229 A HA -0.108 4.212 4.320 -0.000 0.000 0.218 229 A C 2.485 179.999 177.584 -0.118 0.000 1.181 229 A CA 1.937 53.893 52.037 -0.135 0.000 0.627 229 A CB -1.007 17.915 19.000 -0.130 0.000 0.818 229 A HN 0.348 nan 8.150 nan 0.000 0.445 230 G N -0.658 108.050 108.800 -0.153 0.000 2.403 230 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.216 230 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.216 230 G C 1.604 176.466 174.900 -0.063 0.000 1.154 230 G CA 1.065 46.112 45.100 -0.088 0.000 0.784 230 G HN 0.583 nan 8.290 nan 0.000 0.538 231 K N 0.095 120.440 120.400 -0.091 0.000 2.032 231 K HA -0.031 4.289 4.320 -0.000 0.000 0.209 231 K C 2.373 178.947 176.600 -0.043 0.000 1.048 231 K CA 1.293 57.546 56.287 -0.057 0.000 0.927 231 K CB -0.404 32.052 32.500 -0.073 0.000 0.712 231 K HN 0.105 nan 8.250 nan 0.000 0.441 232 V N 1.444 121.326 119.914 -0.053 0.000 2.720 232 V HA -0.170 3.950 4.120 -0.000 0.000 0.256 232 V C 1.859 177.935 176.094 -0.029 0.000 1.082 232 V CA 1.372 63.648 62.300 -0.040 0.000 1.101 232 V CB -0.198 31.598 31.823 -0.045 0.000 0.693 232 V HN 0.335 nan 8.190 nan 0.000 0.479 233 L N -0.637 120.569 121.223 -0.028 0.000 2.240 233 L HA 0.046 4.386 4.340 -0.000 0.000 0.211 233 L C 1.013 177.878 176.870 -0.008 0.000 1.106 233 L CA 0.164 54.994 54.840 -0.017 0.000 0.793 233 L CB -0.249 41.801 42.059 -0.015 0.000 0.927 233 L HN 0.083 nan 8.230 nan 0.000 0.446 234 V N 1.023 120.934 119.914 -0.005 0.000 2.599 234 V HA 0.191 4.311 4.120 -0.000 0.000 0.300 234 V C 1.315 177.409 176.094 -0.000 0.000 1.034 234 V CA 1.163 63.465 62.300 0.003 0.000 1.115 234 V CB 0.438 32.266 31.823 0.008 0.000 0.934 234 V HN 0.640 nan 8.190 nan 0.000 0.485 235 G N 3.571 112.373 108.800 0.003 0.000 2.195 235 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.246 235 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.246 235 G C 0.354 175.253 174.900 -0.002 0.000 0.984 235 G CA 0.382 45.482 45.100 0.001 0.000 0.633 235 G HN 1.179 nan 8.290 nan 0.000 0.525 236 T N -2.582 111.970 114.554 -0.003 0.000 2.923 236 T HA 0.773 5.123 4.350 -0.000 0.000 0.281 236 T C 1.240 175.937 174.700 -0.004 0.000 0.995 236 T CA 0.401 62.497 62.100 -0.005 0.000 0.985 236 T CB 1.944 70.807 68.868 -0.009 0.000 1.114 236 T HN 1.393 nan 8.240 nan 0.000 0.548 237 A N 0.556 123.373 122.820 -0.006 0.000 2.278 237 A HA 0.473 4.793 4.320 -0.000 0.000 0.212 237 A C 1.244 178.823 177.584 -0.008 0.000 1.213 237 A CA -0.351 51.683 52.037 -0.005 0.000 0.840 237 A CB -1.127 17.870 19.000 -0.006 0.000 0.866 237 A HN 1.102 nan 8.150 nan 0.000 0.489 238 L N 0.281 121.499 121.223 -0.009 0.000 3.597 238 L HA -0.225 4.115 4.340 -0.000 0.000 0.440 238 L C -0.470 176.391 176.870 -0.014 0.000 1.277 238 L CA 0.473 55.306 54.840 -0.012 0.000 0.852 238 L CB -2.192 39.861 42.059 -0.011 0.000 1.708 238 L HN 0.742 nan 8.230 nan 0.000 0.885 239 D N -0.481 119.911 120.400 -0.014 0.000 2.529 239 D HA 0.307 4.947 4.640 -0.000 0.000 0.273 239 D C 1.192 177.482 176.300 -0.016 0.000 1.197 239 D CA -0.332 53.660 54.000 -0.014 0.000 1.070 239 D CB 0.521 41.314 40.800 -0.012 0.000 1.134 239 D HN 0.287 nan 8.370 nan 0.000 0.590 240 K N -0.947 119.444 120.400 -0.015 0.000 2.103 240 K HA -0.090 4.230 4.320 -0.000 0.000 0.207 240 K C -1.128 175.462 176.600 -0.017 0.000 1.048 240 K CA 1.009 57.287 56.287 -0.016 0.000 0.930 240 K CB -1.409 31.082 32.500 -0.014 0.000 0.716 240 K HN 0.197 nan 8.250 nan 0.000 0.444 241 P HA -0.091 nan 4.420 nan 0.000 0.216 241 P C 1.343 178.632 177.300 -0.018 0.000 1.153 241 P CA 1.967 65.058 63.100 -0.015 0.000 0.848 241 P CB -0.026 31.666 31.700 -0.013 0.000 0.787 242 A N -0.435 122.375 122.820 -0.018 0.000 1.873 242 A HA -0.133 4.187 4.320 -0.000 0.000 0.215 242 A C 2.135 179.704 177.584 -0.024 0.000 1.186 242 A CA 1.252 53.277 52.037 -0.020 0.000 0.616 242 A CB -1.585 17.404 19.000 -0.017 0.000 0.823 242 A HN 0.049 nan 8.150 nan 0.000 0.442 243 L N 0.104 121.312 121.223 -0.024 0.000 2.083 243 L HA -0.168 4.172 4.340 -0.000 0.000 0.209 243 L C 1.918 178.770 176.870 -0.029 0.000 1.083 243 L CA 1.993 56.816 54.840 -0.027 0.000 0.752 243 L CB -1.493 40.550 42.059 -0.026 0.000 0.899 243 L HN 0.374 nan 8.230 nan 0.000 0.433 244 D N 0.048 120.432 120.400 -0.026 0.000 2.117 244 D HA -0.180 4.460 4.640 -0.000 0.000 0.197 244 D C 2.203 178.485 176.300 -0.029 0.000 0.987 244 D CA 1.116 55.101 54.000 -0.026 0.000 0.829 244 D CB 0.079 40.867 40.800 -0.021 0.000 0.961 244 D HN 0.302 nan 8.370 nan 0.000 0.460 245 K N 0.556 120.939 120.400 -0.029 0.000 2.057 245 K HA -0.019 4.301 4.320 -0.000 0.000 0.206 245 K C 2.159 178.734 176.600 -0.041 0.000 1.050 245 K CA 1.105 57.373 56.287 -0.033 0.000 0.935 245 K CB -0.078 32.404 32.500 -0.030 0.000 0.715 245 K HN 0.021 nan 8.250 nan 0.000 0.439 246 A N 1.102 123.896 122.820 -0.043 0.000 1.902 246 A HA -0.121 4.199 4.320 -0.000 0.000 0.217 246 A C 2.384 179.935 177.584 -0.055 0.000 1.181 246 A CA 1.380 53.386 52.037 -0.052 0.000 0.623 246 A CB -0.681 18.291 19.000 -0.048 0.000 0.818 246 A HN 0.069 nan 8.150 nan 0.000 0.443 247 V N -0.119 119.766 119.914 -0.047 0.000 2.343 247 V HA -0.257 3.863 4.120 -0.000 0.000 0.247 247 V C 3.049 179.115 176.094 -0.047 0.000 1.051 247 V CA 1.910 64.181 62.300 -0.048 0.000 1.036 247 V CB -1.214 30.584 31.823 -0.042 0.000 0.654 247 V HN 0.627 nan 8.190 nan 0.000 0.451 248 A N -0.139 122.656 122.820 -0.042 0.000 1.877 248 A HA -0.172 4.148 4.320 -0.000 0.000 0.216 248 A C 2.183 179.740 177.584 -0.046 0.000 1.186 248 A CA 1.885 53.899 52.037 -0.039 0.000 0.620 248 A CB -0.561 18.418 19.000 -0.034 0.000 0.822 248 A HN 0.511 nan 8.150 nan 0.000 0.443 249 L N -1.001 120.189 121.223 -0.055 0.000 2.201 249 L HA -0.135 4.205 4.340 -0.000 0.000 0.212 249 L C 2.984 179.809 176.870 -0.076 0.000 1.105 249 L CA 0.855 55.655 54.840 -0.067 0.000 0.775 249 L CB -0.452 41.560 42.059 -0.079 0.000 0.913 249 L HN 0.452 nan 8.230 nan 0.000 0.440 250 A N -0.049 122.726 122.820 -0.074 0.000 1.874 250 A HA -0.146 4.174 4.320 -0.000 0.000 0.214 250 A C 2.169 179.716 177.584 -0.061 0.000 1.189 250 A CA 1.059 53.050 52.037 -0.076 0.000 0.615 250 A CB -0.325 18.631 19.000 -0.074 0.000 0.830 250 A HN 0.368 nan 8.150 nan 0.000 0.443 251 E N 0.030 120.197 120.200 -0.055 0.000 2.118 251 E HA -0.161 4.189 4.350 -0.000 0.000 0.195 251 E C 2.227 178.803 176.600 -0.040 0.000 0.992 251 E CA 0.945 57.317 56.400 -0.047 0.000 0.804 251 E CB -0.315 29.360 29.700 -0.042 0.000 0.741 251 E HN 0.605 nan 8.360 nan 0.000 0.458 252 A N 1.675 124.470 122.820 -0.041 0.000 1.978 252 A HA -0.185 4.135 4.320 -0.000 0.000 0.220 252 A C 2.213 179.778 177.584 -0.033 0.000 1.170 252 A CA 1.493 53.509 52.037 -0.035 0.000 0.636 252 A CB -0.816 18.161 19.000 -0.038 0.000 0.810 252 A HN 0.438 nan 8.150 nan 0.000 0.448 253 I N -2.219 118.327 120.570 -0.039 0.000 3.793 253 I HA 0.124 4.294 4.170 -0.000 0.000 0.315 253 I C 0.833 176.937 176.117 -0.022 0.000 1.275 253 I CA 0.394 61.675 61.300 -0.031 0.000 1.214 253 I CB -0.637 37.340 38.000 -0.040 0.000 1.018 253 I HN 0.190 nan 8.210 nan 0.000 0.439 254 T N -0.041 114.497 114.554 -0.026 0.000 2.882 254 T HA 0.688 5.038 4.350 -0.000 0.000 0.287 254 T C 0.153 174.845 174.700 -0.014 0.000 1.014 254 T CA -0.089 61.998 62.100 -0.022 0.000 1.049 254 T CB 1.897 70.746 68.868 -0.032 0.000 1.001 254 T HN 0.375 nan 8.240 nan 0.000 0.525 255 A N 2.336 125.151 122.820 -0.010 0.000 3.399 255 A HA 0.574 4.894 4.320 -0.000 0.000 0.262 255 A C -3.022 174.561 177.584 -0.001 0.000 1.145 255 A CA -1.210 50.825 52.037 -0.003 0.000 0.916 255 A CB 0.011 19.011 19.000 -0.000 0.000 1.360 255 A HN 0.652 nan 8.150 nan 0.000 0.628 256 P HA 0.445 nan 4.420 nan 0.000 0.272 256 P C 0.319 177.625 177.300 0.012 0.000 1.240 256 P CA -0.038 63.063 63.100 0.001 0.000 0.791 256 P CB 0.804 32.502 31.700 -0.003 0.000 0.978 257 A N 1.093 123.921 122.820 0.014 0.000 2.302 257 A HA 0.482 4.802 4.320 -0.000 0.000 0.285 257 A C -0.047 177.557 177.584 0.033 0.000 1.105 257 A CA -0.177 51.873 52.037 0.021 0.000 0.816 257 A CB 0.059 19.069 19.000 0.016 0.000 1.067 257 A HN 0.419 nan 8.150 nan 0.000 0.489 258 S N 1.347 117.067 115.700 0.035 0.000 2.420 258 S HA 0.506 4.976 4.470 -0.000 0.000 0.313 258 S C -0.608 174.017 174.600 0.042 0.000 1.079 258 S CA -0.484 57.742 58.200 0.044 0.000 1.104 258 S CB 0.460 63.682 63.200 0.038 0.000 0.969 258 S HN 0.847 nan 8.310 nan 0.000 0.471 259 D N 1.242 121.673 120.400 0.051 0.000 3.158 259 D HA 0.392 5.032 4.640 -0.000 0.000 0.314 259 D C 1.376 177.708 176.300 0.053 0.000 1.308 259 D CA -0.499 53.529 54.000 0.047 0.000 1.001 259 D CB -0.446 40.381 40.800 0.045 0.000 1.389 259 D HN 0.314 nan 8.370 nan 0.000 0.595 260 G N -0.833 107.999 108.800 0.053 0.000 2.479 260 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.220 260 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.220 260 G C 1.183 176.122 174.900 0.065 0.000 1.115 260 G CA 0.531 45.663 45.100 0.052 0.000 0.757 260 G HN 0.358 nan 8.290 nan 0.000 0.560 261 R N -0.077 120.476 120.500 0.088 0.000 2.313 261 R HA 0.346 4.686 4.340 -0.000 0.000 0.199 261 R C 1.118 177.523 176.300 0.175 0.000 0.958 261 R CA 0.409 56.584 56.100 0.125 0.000 1.047 261 R CB 0.020 30.396 30.300 0.126 0.000 0.955 261 R HN 0.419 nan 8.270 nan 0.000 0.481 262 G N 1.013 109.887 108.800 0.124 0.000 2.381 262 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.672 262 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.672 262 G C -3.038 171.943 174.900 0.135 0.000 1.324 262 G CA -1.240 43.936 45.100 0.128 0.000 0.975 262 G HN -0.138 nan 8.290 nan 0.000 0.593 263 P HA 0.454 nan 4.420 nan 0.000 0.274 263 P C 1.153 178.523 177.300 0.116 0.000 1.237 263 P CA 0.656 63.813 63.100 0.094 0.000 0.793 263 P CB 1.191 32.930 31.700 0.065 0.000 0.977 264 A N 2.646 125.508 122.820 0.071 0.000 1.903 264 A HA -0.248 4.072 4.320 -0.000 0.000 0.219 264 A C 1.994 179.609 177.584 0.052 0.000 1.191 264 A CA 2.129 54.197 52.037 0.050 0.000 0.638 264 A CB -1.378 17.641 19.000 0.030 0.000 0.823 264 A HN 0.717 nan 8.150 nan 0.000 0.451 265 E N -1.018 119.221 120.200 0.065 0.000 2.110 265 E HA -0.266 4.084 4.350 -0.000 0.000 0.193 265 E C 1.930 178.588 176.600 0.097 0.000 0.988 265 E CA 1.744 58.181 56.400 0.062 0.000 0.804 265 E CB -0.840 28.895 29.700 0.057 0.000 0.745 265 E HN 0.733 nan 8.360 nan 0.000 0.458 266 Y N 2.518 122.817 120.300 -0.001 0.000 2.200 266 Y HA -0.067 4.483 4.550 -0.000 0.000 0.290 266 Y C 2.349 178.247 175.900 -0.003 0.000 1.137 266 Y CA 1.928 60.027 58.100 -0.001 0.000 1.163 266 Y CB -0.173 38.288 38.460 0.002 0.000 0.988 266 Y HN -0.102 nan 8.280 nan 0.000 0.518 267 R N -0.971 119.461 120.500 -0.113 0.000 2.115 267 R HA -0.102 4.238 4.340 -0.000 0.000 0.230 267 R C 2.176 178.373 176.300 -0.171 0.000 1.111 267 R CA 1.666 57.635 56.100 -0.219 0.000 0.976 267 R CB -0.651 29.608 30.300 -0.068 0.000 0.870 267 R HN 0.269 nan 8.270 nan 0.000 0.445 268 T N 1.185 115.683 114.554 -0.092 0.000 2.708 268 T HA -0.154 4.196 4.350 -0.000 0.000 0.266 268 T C 1.722 176.365 174.700 -0.095 0.000 1.037 268 T CA 1.519 63.575 62.100 -0.073 0.000 1.146 268 T CB -0.089 68.758 68.868 -0.036 0.000 0.865 268 T HN 0.085 nan 8.240 nan 0.000 0.435 269 K N 0.919 121.262 120.400 -0.096 0.000 2.057 269 K HA 0.027 4.347 4.320 -0.000 0.000 0.207 269 K C 2.107 178.617 176.600 -0.150 0.000 1.049 269 K CA 1.249 57.482 56.287 -0.089 0.000 0.931 269 K CB -0.308 32.172 32.500 -0.034 0.000 0.714 269 K HN 0.146 nan 8.250 nan 0.000 0.440 270 M N 0.022 119.454 119.600 -0.280 0.000 2.229 270 M HA 0.015 4.495 4.480 -0.000 0.000 0.264 270 M C 2.164 178.352 176.300 -0.187 0.000 1.063 270 M CA 1.501 56.624 55.300 -0.295 0.000 1.114 270 M CB -1.161 31.131 32.600 -0.514 0.000 1.387 270 M HN 0.276 nan 8.290 nan 0.000 0.420 271 A N 0.322 123.046 122.820 -0.160 0.000 1.933 271 A HA -0.009 4.311 4.320 -0.000 0.000 0.218 271 A C 2.445 179.968 177.584 -0.103 0.000 1.175 271 A CA 1.939 53.904 52.037 -0.120 0.000 0.628 271 A CB -1.357 17.586 19.000 -0.096 0.000 0.814 271 A HN 0.497 nan 8.150 nan 0.000 0.444 272 G N -0.693 108.051 108.800 -0.094 0.000 2.402 272 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.216 272 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.216 272 G C 1.482 176.338 174.900 -0.073 0.000 1.162 272 G CA 1.199 46.254 45.100 -0.075 0.000 0.777 272 G HN 0.317 nan 8.290 nan 0.000 0.539 273 V N 1.239 121.106 119.914 -0.080 0.000 2.427 273 V HA -0.127 3.993 4.120 -0.000 0.000 0.248 273 V C 2.926 178.976 176.094 -0.074 0.000 1.051 273 V CA 1.482 63.742 62.300 -0.067 0.000 1.048 273 V CB -0.301 31.485 31.823 -0.061 0.000 0.666 273 V HN 0.251 nan 8.190 nan 0.000 0.456 274 M N -0.704 118.839 119.600 -0.095 0.000 2.175 274 M HA -0.102 4.378 4.480 -0.000 0.000 0.264 274 M C 2.202 178.440 176.300 -0.103 0.000 1.063 274 M CA 1.613 56.849 55.300 -0.106 0.000 1.119 274 M CB -1.282 31.236 32.600 -0.137 0.000 1.377 274 M HN 0.391 nan 8.290 nan 0.000 0.415 275 L N 0.599 121.765 121.223 -0.094 0.000 2.017 275 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 275 L C 2.473 179.305 176.870 -0.063 0.000 1.073 275 L CA 1.892 56.684 54.840 -0.079 0.000 0.745 275 L CB -0.644 41.372 42.059 -0.072 0.000 0.894 275 L HN 0.186 nan 8.230 nan 0.000 0.432 276 R N -0.743 119.723 120.500 -0.057 0.000 2.083 276 R HA -0.150 4.190 4.340 -0.000 0.000 0.237 276 R C 2.360 178.632 176.300 -0.047 0.000 1.137 276 R CA 1.931 58.003 56.100 -0.047 0.000 0.951 276 R CB -0.344 29.931 30.300 -0.041 0.000 0.851 276 R HN 0.413 nan 8.270 nan 0.000 0.434 277 R N -0.021 120.448 120.500 -0.052 0.000 2.092 277 R HA -0.041 4.299 4.340 -0.000 0.000 0.231 277 R C 2.309 178.575 176.300 -0.057 0.000 1.119 277 R CA 1.235 57.304 56.100 -0.051 0.000 0.970 277 R CB -0.278 29.992 30.300 -0.049 0.000 0.864 277 R HN 0.207 nan 8.270 nan 0.000 0.440 278 A N 0.741 123.522 122.820 -0.065 0.000 1.898 278 A HA -0.085 4.235 4.320 -0.000 0.000 0.216 278 A C 2.344 179.897 177.584 -0.051 0.000 1.181 278 A CA 1.149 53.148 52.037 -0.063 0.000 0.620 278 A CB -0.445 18.511 19.000 -0.074 0.000 0.819 278 A HN 0.097 nan 8.150 nan 0.000 0.442 279 V N 0.377 120.265 119.914 -0.044 0.000 2.343 279 V HA -0.222 3.898 4.120 -0.000 0.000 0.247 279 V C 2.589 178.657 176.094 -0.042 0.000 1.051 279 V CA 2.122 64.402 62.300 -0.033 0.000 1.036 279 V CB -0.716 31.090 31.823 -0.029 0.000 0.654 279 V HN 0.507 nan 8.190 nan 0.000 0.451 280 E N 0.293 120.466 120.200 -0.045 0.000 2.058 280 E HA -0.213 4.137 4.350 -0.000 0.000 0.194 280 E C 2.405 178.967 176.600 -0.064 0.000 0.997 280 E CA 1.361 57.732 56.400 -0.047 0.000 0.801 280 E CB -0.326 29.348 29.700 -0.043 0.000 0.746 280 E HN 0.562 nan 8.360 nan 0.000 0.450 281 R N 0.240 120.693 120.500 -0.079 0.000 2.092 281 R HA 0.001 4.341 4.340 -0.000 0.000 0.231 281 R C 2.319 178.522 176.300 -0.161 0.000 1.119 281 R CA 1.010 57.041 56.100 -0.114 0.000 0.970 281 R CB -0.247 29.981 30.300 -0.119 0.000 0.864 281 R HN 0.099 nan 8.270 nan 0.000 0.440 282 A N 1.607 124.345 122.820 -0.136 0.000 1.898 282 A HA -0.193 4.127 4.320 -0.000 0.000 0.216 282 A C 2.078 179.607 177.584 -0.093 0.000 1.181 282 A CA 1.372 53.327 52.037 -0.137 0.000 0.620 282 A CB -0.333 18.639 19.000 -0.046 0.000 0.819 282 A HN 0.209 nan 8.150 nan 0.000 0.442 283 K N -0.192 120.171 120.400 -0.062 0.000 2.063 283 K HA -0.119 4.201 4.320 -0.000 0.000 0.208 283 K C 2.109 178.678 176.600 -0.052 0.000 1.048 283 K CA 1.337 57.600 56.287 -0.041 0.000 0.928 283 K CB -0.343 32.138 32.500 -0.032 0.000 0.713 283 K HN 0.352 nan 8.250 nan 0.000 0.442 284 A N 1.141 123.920 122.820 -0.069 0.000 1.933 284 A HA -0.132 4.188 4.320 -0.000 0.000 0.218 284 A C 2.069 179.604 177.584 -0.082 0.000 1.175 284 A CA 1.391 53.387 52.037 -0.068 0.000 0.628 284 A CB -0.367 18.589 19.000 -0.073 0.000 0.814 284 A HN 0.332 nan 8.150 nan 0.000 0.444 285 R N -0.345 120.078 120.500 -0.128 0.000 2.119 285 R HA 0.201 4.541 4.340 -0.000 0.000 0.222 285 R C 1.411 177.663 176.300 -0.080 0.000 1.088 285 R CA 0.451 56.463 56.100 -0.146 0.000 0.984 285 R CB -0.395 29.707 30.300 -0.330 0.000 0.884 285 R HN 0.516 nan 8.270 nan 0.000 0.447 286 A N 0.000 122.787 122.820 -0.055 0.000 2.254 286 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 286 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 286 A CB 0.000 19.009 19.000 0.015 0.000 0.831 286 A HN 0.000 nan 8.150 nan 0.000 0.486