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 3f2g_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKLAPYILEL LTSVNRTNGT ADLLVPLLRE LAKGRPVSRT TLAGILDWPA DATA SEQUENCE ERVAAVLEQA TSTEYDKDGN IIGYGLTLRE TSYVFEIDDR RLYAWCALDT DATA SEQUENCE LIFPALIGRT ARVSSHCAAT GAPVSLTVSP SEIQAVEPAG MAVSLVLPQE DATA SEQUENCE AADVRQSFCS HVHFFASVPT AEDWASKHQG LEGLAIVSVH EAFGLGQEFN DATA SEQUENCE RHLLQTMS 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 0.000 176.347 176.300 0.078 0.000 1.140 1 M CA 0.000 55.341 55.300 0.069 0.000 0.988 1 M CB 0.000 32.641 32.600 0.067 0.000 1.302 2 K N 0.224 120.677 120.400 0.087 0.000 2.487 2 K HA 0.186 4.495 4.320 -0.019 0.000 0.192 2 K C 0.692 177.390 176.600 0.163 0.000 1.027 2 K CA 0.359 56.708 56.287 0.103 0.000 1.054 2 K CB 0.129 32.687 32.500 0.095 0.000 0.824 2 K HN 0.500 nan 8.250 nan 0.000 0.510 3 L N 0.636 121.961 121.223 0.169 0.000 2.628 3 L HA 0.266 4.595 4.340 -0.019 0.000 0.229 3 L C 2.073 179.089 176.870 0.243 0.000 1.137 3 L CA -0.074 54.930 54.840 0.274 0.000 0.909 3 L CB 0.012 42.181 42.059 0.185 0.000 1.137 3 L HN 0.277 nan 8.230 nan 0.000 0.470 4 A N 1.438 124.337 122.820 0.131 0.000 1.908 4 A HA -0.112 4.196 4.320 -0.019 0.000 0.218 4 A C -0.148 177.443 177.584 0.011 0.000 1.181 4 A CA 1.533 53.609 52.037 0.065 0.000 0.627 4 A CB -1.419 17.601 19.000 0.033 0.000 0.818 4 A HN 0.283 nan 8.150 nan 0.000 0.445 5 P HA -0.142 nan 4.420 nan 0.000 0.217 5 P C 0.818 177.954 177.300 -0.273 0.000 1.150 5 P CA 1.168 64.136 63.100 -0.220 0.000 0.832 5 P CB -0.191 31.283 31.700 -0.377 0.000 0.787 6 Y N -0.904 119.417 120.300 0.034 0.000 2.184 6 Y HA -0.082 4.457 4.550 -0.019 0.000 0.290 6 Y C 2.386 178.297 175.900 0.019 0.000 1.129 6 Y CA 0.842 58.965 58.100 0.039 0.000 1.144 6 Y CB -1.360 37.141 38.460 0.070 0.000 0.995 6 Y HN -0.154 nan 8.280 nan 0.000 0.513 7 I N -0.569 120.110 120.570 0.182 0.000 2.163 7 I HA -0.307 3.852 4.170 -0.019 0.000 0.243 7 I C 2.361 178.521 176.117 0.071 0.000 1.085 7 I CA 1.192 62.579 61.300 0.145 0.000 1.347 7 I CB -0.479 37.593 38.000 0.120 0.000 1.044 7 I HN 0.218 nan 8.210 nan 0.000 0.408 8 L N 0.755 121.978 121.223 -0.001 0.000 2.012 8 L HA -0.215 4.114 4.340 -0.019 0.000 0.210 8 L C 2.437 179.290 176.870 -0.028 0.000 1.073 8 L CA 1.989 56.803 54.840 -0.043 0.000 0.748 8 L CB -0.736 41.284 42.059 -0.064 0.000 0.891 8 L HN 0.154 nan 8.230 nan 0.000 0.431 9 E N -0.302 119.873 120.200 -0.041 0.000 2.150 9 E HA -0.147 4.191 4.350 -0.019 0.000 0.193 9 E C 2.345 178.913 176.600 -0.053 0.000 0.985 9 E CA 1.216 57.585 56.400 -0.053 0.000 0.814 9 E CB -0.332 29.323 29.700 -0.075 0.000 0.752 9 E HN 0.543 nan 8.360 nan 0.000 0.466 10 L N 0.167 121.367 121.223 -0.038 0.000 2.056 10 L HA -0.131 4.197 4.340 -0.019 0.000 0.207 10 L C 2.517 179.486 176.870 0.165 0.000 1.078 10 L CA 0.722 55.529 54.840 -0.054 0.000 0.749 10 L CB -0.361 41.602 42.059 -0.159 0.000 0.901 10 L HN 0.101 nan 8.230 nan 0.000 0.433 11 L N -0.937 120.416 121.223 0.216 0.000 2.046 11 L HA -0.201 4.128 4.340 -0.019 0.000 0.208 11 L C 2.611 179.523 176.870 0.070 0.000 1.077 11 L CA 1.425 56.356 54.840 0.152 0.000 0.747 11 L CB -0.826 41.247 42.059 0.024 0.000 0.896 11 L HN 0.252 nan 8.230 nan 0.000 0.432 12 T N -0.990 113.581 114.554 0.030 0.000 2.684 12 T HA -0.189 4.150 4.350 -0.019 0.000 0.267 12 T C 2.144 176.856 174.700 0.021 0.000 1.036 12 T CA 1.685 63.792 62.100 0.011 0.000 1.148 12 T CB -0.182 68.681 68.868 -0.009 0.000 0.863 12 T HN 0.269 nan 8.240 nan 0.000 0.436 13 S N 0.712 116.420 115.700 0.013 0.000 2.374 13 S HA -0.115 4.344 4.470 -0.019 0.000 0.227 13 S C 2.228 176.860 174.600 0.054 0.000 1.037 13 S CA 1.074 59.280 58.200 0.010 0.000 1.024 13 S CB -0.457 62.716 63.200 -0.044 0.000 0.861 13 S HN 0.300 nan 8.310 nan 0.000 0.456 14 V N 2.219 122.188 119.914 0.093 0.000 2.535 14 V HA -0.001 4.107 4.120 -0.019 0.000 0.246 14 V C 1.732 177.879 176.094 0.090 0.000 1.045 14 V CA 1.148 63.522 62.300 0.123 0.000 1.058 14 V CB -0.496 31.436 31.823 0.181 0.000 0.689 14 V HN 0.419 nan 8.190 nan 0.000 0.461 15 N N 0.909 119.646 118.700 0.062 0.000 2.463 15 N HA -0.064 4.664 4.740 -0.019 0.000 0.181 15 N C 1.845 177.377 175.510 0.038 0.000 1.078 15 N CA 0.568 53.644 53.050 0.044 0.000 0.902 15 N CB -0.189 38.313 38.487 0.024 0.000 0.970 15 N HN 0.643 nan 8.380 nan 0.000 0.451 16 R N -0.371 120.152 120.500 0.039 0.000 2.236 16 R HA 0.098 4.427 4.340 -0.019 0.000 0.208 16 R C -0.071 176.251 176.300 0.035 0.000 1.036 16 R CA 0.751 56.869 56.100 0.030 0.000 1.001 16 R CB -0.140 30.175 30.300 0.025 0.000 0.896 16 R HN -0.211 nan 8.270 nan 0.000 0.464 17 T N 1.848 116.433 114.554 0.052 0.000 2.912 17 T HA 0.121 4.459 4.350 -0.019 0.000 0.326 17 T C -0.958 173.779 174.700 0.061 0.000 1.080 17 T CA -0.687 61.447 62.100 0.057 0.000 1.000 17 T CB 0.815 69.730 68.868 0.079 0.000 1.008 17 T HN 0.297 nan 8.240 nan 0.000 0.473 18 N N 2.205 120.925 118.700 0.034 0.000 2.292 18 N HA 0.033 4.761 4.740 -0.019 0.000 0.258 18 N C 1.344 176.879 175.510 0.041 0.000 1.261 18 N CA 1.683 54.746 53.050 0.022 0.000 0.845 18 N CB 0.226 38.702 38.487 -0.018 0.000 1.064 18 N HN 0.964 nan 8.380 nan 0.000 0.471 19 G N 2.188 111.044 108.800 0.094 0.000 2.258 19 G HA2 -0.306 3.642 3.960 -0.019 0.000 0.233 19 G HA3 -0.306 3.642 3.960 -0.019 0.000 0.233 19 G C 1.054 176.147 174.900 0.322 0.000 1.006 19 G CA 0.505 45.752 45.100 0.244 0.000 0.620 19 G HN 0.604 nan 8.290 nan 0.000 0.511 20 T N 1.515 116.189 114.554 0.201 0.000 2.635 20 T HA 0.031 4.369 4.350 -0.019 0.000 0.267 20 T C 2.776 177.557 174.700 0.134 0.000 1.040 20 T CA 3.001 65.209 62.100 0.179 0.000 1.156 20 T CB -0.592 68.379 68.868 0.173 0.000 0.863 20 T HN 1.323 nan 8.240 nan 0.000 0.430 21 A N 2.051 124.941 122.820 0.117 0.000 1.908 21 A HA -0.184 4.125 4.320 -0.019 0.000 0.218 21 A C 2.112 179.724 177.584 0.046 0.000 1.181 21 A CA 1.887 53.968 52.037 0.072 0.000 0.627 21 A CB -0.678 18.351 19.000 0.047 0.000 0.818 21 A HN 0.397 nan 8.150 nan 0.000 0.445 22 D N -0.570 119.889 120.400 0.098 0.000 2.178 22 D HA -0.095 4.534 4.640 -0.019 0.000 0.202 22 D C 1.832 178.058 176.300 -0.123 0.000 0.974 22 D CA 1.128 55.163 54.000 0.058 0.000 0.841 22 D CB -0.235 40.723 40.800 0.263 0.000 0.953 22 D HN 0.495 nan 8.370 nan 0.000 0.478 23 L N 0.204 121.348 121.223 -0.131 0.000 2.270 23 L HA -0.009 4.320 4.340 -0.019 0.000 0.210 23 L C 2.030 178.724 176.870 -0.293 0.000 1.104 23 L CA 0.407 55.051 54.840 -0.326 0.000 0.804 23 L CB 0.025 41.929 42.059 -0.258 0.000 0.937 23 L HN -0.076 nan 8.230 nan 0.000 0.450 24 L N -0.599 120.512 121.223 -0.186 0.000 1.989 24 L HA -0.180 4.148 4.340 -0.019 0.000 0.211 24 L C 2.306 179.060 176.870 -0.193 0.000 1.071 24 L CA 2.082 56.811 54.840 -0.185 0.000 0.749 24 L CB -0.633 41.428 42.059 0.003 0.000 0.890 24 L HN 0.072 nan 8.230 nan 0.000 0.431 25 V N 0.205 120.039 119.914 -0.133 0.000 2.295 25 V HA -0.157 3.951 4.120 -0.019 0.000 0.246 25 V C -0.109 175.887 176.094 -0.164 0.000 1.049 25 V CA 2.114 64.340 62.300 -0.122 0.000 1.024 25 V CB -1.813 29.964 31.823 -0.075 0.000 0.648 25 V HN 0.371 nan 8.190 nan 0.000 0.447 26 P HA -0.134 nan 4.420 nan 0.000 0.216 26 P C 1.930 179.096 177.300 -0.223 0.000 1.153 26 P CA 1.094 64.072 63.100 -0.204 0.000 0.848 26 P CB -0.079 31.470 31.700 -0.252 0.000 0.787 27 L N -0.800 120.253 121.223 -0.282 0.000 2.046 27 L HA -0.146 4.182 4.340 -0.019 0.000 0.208 27 L C 2.174 178.874 176.870 -0.283 0.000 1.077 27 L CA 1.795 56.452 54.840 -0.305 0.000 0.747 27 L CB -1.441 40.352 42.059 -0.444 0.000 0.896 27 L HN -0.126 nan 8.230 nan 0.000 0.432 28 L N -0.986 120.055 121.223 -0.304 0.000 2.046 28 L HA -0.211 4.117 4.340 -0.019 0.000 0.208 28 L C 2.749 179.480 176.870 -0.232 0.000 1.077 28 L CA 1.373 56.008 54.840 -0.341 0.000 0.747 28 L CB -0.536 41.269 42.059 -0.423 0.000 0.896 28 L HN 0.220 nan 8.230 nan 0.000 0.432 29 R N -0.397 120.002 120.500 -0.169 0.000 2.096 29 R HA -0.150 4.178 4.340 -0.019 0.000 0.235 29 R C 2.300 178.541 176.300 -0.099 0.000 1.127 29 R CA 1.078 57.113 56.100 -0.109 0.000 0.968 29 R CB -0.179 30.067 30.300 -0.089 0.000 0.861 29 R HN 0.321 nan 8.270 nan 0.000 0.440 30 E N 0.838 120.966 120.200 -0.121 0.000 2.047 30 E HA -0.133 4.205 4.350 -0.019 0.000 0.191 30 E C 2.130 178.676 176.600 -0.089 0.000 0.987 30 E CA 0.975 57.316 56.400 -0.099 0.000 0.799 30 E CB -0.198 29.436 29.700 -0.110 0.000 0.752 30 E HN 0.312 nan 8.360 nan 0.000 0.449 31 L N 0.623 121.772 121.223 -0.122 0.000 2.127 31 L HA -0.176 4.153 4.340 -0.019 0.000 0.211 31 L C 2.379 179.205 176.870 -0.073 0.000 1.089 31 L CA 1.097 55.872 54.840 -0.107 0.000 0.757 31 L CB -0.447 41.513 42.059 -0.166 0.000 0.899 31 L HN 0.055 nan 8.230 nan 0.000 0.434 32 A N -0.287 122.488 122.820 -0.075 0.000 2.121 32 A HA -0.178 4.131 4.320 -0.019 0.000 0.218 32 A C 2.191 179.778 177.584 0.005 0.000 1.154 32 A CA 1.217 53.247 52.037 -0.012 0.000 0.679 32 A CB -0.309 18.696 19.000 0.008 0.000 0.795 32 A HN 0.349 nan 8.150 nan 0.000 0.458 33 K N -1.442 118.949 120.400 -0.014 0.000 2.365 33 K HA 0.104 4.412 4.320 -0.019 0.000 0.199 33 K C 1.163 177.764 176.600 0.002 0.000 1.045 33 K CA 0.549 56.832 56.287 -0.007 0.000 0.962 33 K CB -0.154 32.336 32.500 -0.016 0.000 0.759 33 K HN 0.682 nan 8.250 nan 0.000 0.469 34 G N 1.548 110.351 108.800 0.006 0.000 2.141 34 G HA2 -0.256 3.693 3.960 -0.019 0.000 0.231 34 G HA3 -0.256 3.693 3.960 -0.019 0.000 0.231 34 G C -0.259 174.656 174.900 0.025 0.000 0.984 34 G CA -0.168 44.945 45.100 0.022 0.000 0.660 34 G HN 0.245 nan 8.290 nan 0.000 0.525 35 R N -0.035 120.472 120.500 0.013 0.000 2.854 35 R HA 0.573 4.901 4.340 -0.019 0.000 0.271 35 R C -2.683 173.624 176.300 0.012 0.000 0.994 35 R CA -2.079 54.030 56.100 0.016 0.000 0.945 35 R CB 1.536 31.842 30.300 0.011 0.000 1.194 35 R HN 0.025 nan 8.270 nan 0.000 0.476 36 P HA 0.025 nan 4.420 nan 0.000 0.269 36 P C -0.931 176.375 177.300 0.010 0.000 1.217 36 P CA -0.231 62.884 63.100 0.024 0.000 0.783 36 P CB 0.532 32.257 31.700 0.043 0.000 0.898 37 V N 1.175 121.093 119.914 0.007 0.000 2.407 37 V HA 0.255 4.364 4.120 -0.019 0.000 0.291 37 V C 0.312 176.417 176.094 0.018 0.000 1.018 37 V CA -0.615 61.680 62.300 -0.009 0.000 0.842 37 V CB 1.190 32.983 31.823 -0.048 0.000 0.996 37 V HN 0.673 nan 8.190 nan 0.000 0.426 38 S N 4.882 120.594 115.700 0.019 0.000 2.585 38 S HA 0.319 4.778 4.470 -0.019 0.000 0.273 38 S C 1.061 175.680 174.600 0.031 0.000 1.339 38 S CA -0.441 57.782 58.200 0.037 0.000 1.028 38 S CB 1.048 64.265 63.200 0.027 0.000 0.906 38 S HN 0.655 nan 8.310 nan 0.000 0.528 39 R N 0.741 121.274 120.500 0.055 0.000 2.127 39 R HA -0.086 4.243 4.340 -0.019 0.000 0.238 39 R C 2.116 178.434 176.300 0.030 0.000 1.134 39 R CA 1.921 58.053 56.100 0.052 0.000 0.975 39 R CB -0.972 29.373 30.300 0.074 0.000 0.865 39 R HN 0.791 nan 8.270 nan 0.000 0.447 40 T N -0.223 114.346 114.554 0.026 0.000 2.777 40 T HA -0.102 4.237 4.350 -0.019 0.000 0.266 40 T C 1.806 176.506 174.700 0.001 0.000 1.040 40 T CA 1.649 63.760 62.100 0.018 0.000 1.141 40 T CB -0.210 68.669 68.868 0.018 0.000 0.868 40 T HN 0.271 nan 8.240 nan 0.000 0.444 41 T N 2.324 116.873 114.554 -0.008 0.000 2.746 41 T HA 0.045 4.383 4.350 -0.019 0.000 0.267 41 T C 1.935 176.602 174.700 -0.054 0.000 1.039 41 T CA 0.733 62.817 62.100 -0.027 0.000 1.142 41 T CB -0.424 68.427 68.868 -0.028 0.000 0.866 41 T HN 0.203 nan 8.240 nan 0.000 0.444 42 L N 0.528 121.713 121.223 -0.063 0.000 1.989 42 L HA -0.167 4.162 4.340 -0.019 0.000 0.211 42 L C 2.988 179.781 176.870 -0.128 0.000 1.071 42 L CA 1.532 56.301 54.840 -0.117 0.000 0.749 42 L CB -0.683 41.309 42.059 -0.112 0.000 0.890 42 L HN 0.270 nan 8.230 nan 0.000 0.431 43 A N -0.043 122.749 122.820 -0.046 0.000 1.917 43 A HA -0.220 4.089 4.320 -0.019 0.000 0.219 43 A C 2.307 179.882 177.584 -0.014 0.000 1.182 43 A CA 1.970 54.014 52.037 0.012 0.000 0.633 43 A CB -1.379 17.663 19.000 0.069 0.000 0.819 43 A HN 0.528 nan 8.150 nan 0.000 0.448 44 G N -0.048 108.736 108.800 -0.026 0.000 2.446 44 G HA2 -0.218 3.730 3.960 -0.019 0.000 0.217 44 G HA3 -0.218 3.730 3.960 -0.019 0.000 0.217 44 G C 1.525 176.389 174.900 -0.061 0.000 1.168 44 G CA 1.176 46.260 45.100 -0.028 0.000 0.771 44 G HN 0.507 nan 8.290 nan 0.000 0.551 45 I N 0.158 120.665 120.570 -0.104 0.000 2.315 45 I HA -0.071 4.087 4.170 -0.019 0.000 0.248 45 I C 2.467 178.472 176.117 -0.188 0.000 1.117 45 I CA 0.724 61.944 61.300 -0.134 0.000 1.404 45 I CB -0.116 37.790 38.000 -0.158 0.000 1.071 45 I HN 0.110 nan 8.210 nan 0.000 0.419 46 L N -0.153 120.893 121.223 -0.296 0.000 2.509 46 L HA -0.023 4.305 4.340 -0.019 0.000 0.222 46 L C 0.514 177.250 176.870 -0.223 0.000 1.123 46 L CA 0.236 54.769 54.840 -0.512 0.000 0.856 46 L CB -0.204 41.112 42.059 -1.238 0.000 0.985 46 L HN 0.247 nan 8.230 nan 0.000 0.456 47 D N -0.838 119.535 120.400 -0.045 0.000 2.723 47 D HA -0.210 4.418 4.640 -0.019 0.000 0.236 47 D C -0.993 175.504 176.300 0.327 0.000 1.138 47 D CA 0.470 54.535 54.000 0.108 0.000 0.676 47 D CB -0.717 40.142 40.800 0.099 0.000 1.069 47 D HN 0.068 nan 8.370 nan 0.000 0.430 48 W N -0.203 121.089 121.300 -0.012 0.000 2.647 48 W HA 0.540 5.190 4.660 -0.017 0.000 0.353 48 W C -1.821 174.694 176.519 -0.006 0.000 1.080 48 W CA -2.221 55.118 57.345 -0.010 0.000 1.208 48 W CB -0.038 29.415 29.460 -0.012 0.000 1.396 48 W HN -0.086 nan 8.180 nan 0.000 0.573 49 P HA 0.204 nan 4.420 nan 0.000 0.275 49 P C 0.450 177.825 177.300 0.126 0.000 1.228 49 P CA 0.008 63.172 63.100 0.106 0.000 0.786 49 P CB 0.803 32.523 31.700 0.033 0.000 0.927 50 A N 2.534 125.409 122.820 0.092 0.000 1.958 50 A HA -0.277 4.032 4.320 -0.019 0.000 0.221 50 A C 1.842 179.475 177.584 0.083 0.000 1.178 50 A CA 1.942 54.031 52.037 0.088 0.000 0.642 50 A CB -1.159 17.875 19.000 0.057 0.000 0.816 50 A HN 0.587 nan 8.150 nan 0.000 0.453 51 E N -0.346 119.886 120.200 0.053 0.000 2.085 51 E HA -0.176 4.162 4.350 -0.019 0.000 0.194 51 E C 2.237 178.857 176.600 0.033 0.000 0.994 51 E CA 1.456 57.874 56.400 0.031 0.000 0.801 51 E CB -0.233 29.469 29.700 0.004 0.000 0.743 51 E HN 0.600 nan 8.360 nan 0.000 0.453 52 R N 0.081 120.597 120.500 0.027 0.000 2.066 52 R HA -0.067 4.262 4.340 -0.019 0.000 0.232 52 R C 2.359 178.758 176.300 0.166 0.000 1.131 52 R CA 1.256 57.346 56.100 -0.018 0.000 0.955 52 R CB -0.492 29.674 30.300 -0.222 0.000 0.851 52 R HN 0.092 nan 8.270 nan 0.000 0.432 53 V N 1.114 121.211 119.914 0.305 0.000 2.287 53 V HA -0.284 3.825 4.120 -0.019 0.000 0.248 53 V C 2.480 178.689 176.094 0.193 0.000 1.053 53 V CA 2.087 64.573 62.300 0.309 0.000 1.027 53 V CB -0.783 31.169 31.823 0.216 0.000 0.646 53 V HN 0.426 nan 8.190 nan 0.000 0.447 54 A N -0.176 122.727 122.820 0.137 0.000 1.902 54 A HA -0.113 4.195 4.320 -0.019 0.000 0.217 54 A C 2.417 180.065 177.584 0.108 0.000 1.181 54 A CA 2.153 54.257 52.037 0.110 0.000 0.623 54 A CB -0.775 18.268 19.000 0.071 0.000 0.818 54 A HN 0.586 nan 8.150 nan 0.000 0.443 55 A N -0.606 122.268 122.820 0.089 0.000 1.877 55 A HA 0.011 4.319 4.320 -0.019 0.000 0.216 55 A C 2.239 179.884 177.584 0.101 0.000 1.186 55 A CA 1.771 53.851 52.037 0.072 0.000 0.620 55 A CB -0.944 18.075 19.000 0.033 0.000 0.822 55 A HN 0.381 nan 8.150 nan 0.000 0.443 56 V N 0.147 120.142 119.914 0.135 0.000 2.295 56 V HA -0.250 3.858 4.120 -0.019 0.000 0.246 56 V C 2.554 178.765 176.094 0.196 0.000 1.049 56 V CA 1.978 64.382 62.300 0.173 0.000 1.024 56 V CB -0.752 31.224 31.823 0.255 0.000 0.648 56 V HN 0.564 nan 8.190 nan 0.000 0.447 57 L N -0.234 121.112 121.223 0.206 0.000 2.141 57 L HA -0.176 4.152 4.340 -0.019 0.000 0.209 57 L C 2.561 179.575 176.870 0.241 0.000 1.094 57 L CA 1.640 56.632 54.840 0.254 0.000 0.763 57 L CB -0.543 41.674 42.059 0.263 0.000 0.908 57 L HN 0.440 nan 8.230 nan 0.000 0.437 58 E N -0.067 120.240 120.200 0.177 0.000 2.077 58 E HA -0.243 4.096 4.350 -0.019 0.000 0.193 58 E C 2.066 178.743 176.600 0.129 0.000 0.989 58 E CA 1.006 57.490 56.400 0.140 0.000 0.800 58 E CB 0.169 29.925 29.700 0.094 0.000 0.746 58 E HN 0.446 nan 8.360 nan 0.000 0.452 59 Q N -0.455 119.420 119.800 0.124 0.000 2.369 59 Q HA 0.005 4.333 4.340 -0.019 0.000 0.206 59 Q C 0.371 176.441 176.000 0.117 0.000 0.963 59 Q CA 0.805 56.671 55.803 0.105 0.000 0.894 59 Q CB 0.306 29.102 28.738 0.095 0.000 0.965 59 Q HN 0.182 nan 8.270 nan 0.000 0.475 60 A N 1.079 123.996 122.820 0.161 0.000 3.015 60 A HA 0.233 4.541 4.320 -0.019 0.000 0.293 60 A C 1.075 178.735 177.584 0.126 0.000 1.572 60 A CA -0.217 51.908 52.037 0.147 0.000 1.274 60 A CB -0.089 19.060 19.000 0.248 0.000 1.156 60 A HN 0.046 nan 8.150 nan 0.000 0.562 61 T N 0.474 115.080 114.554 0.087 0.000 2.849 61 T HA -0.112 4.227 4.350 -0.019 0.000 0.270 61 T C 1.914 176.646 174.700 0.053 0.000 1.066 61 T CA 2.373 64.518 62.100 0.076 0.000 1.130 61 T CB 0.030 68.923 68.868 0.042 0.000 0.864 61 T HN 0.597 nan 8.240 nan 0.000 0.481 62 S N 0.671 116.380 115.700 0.014 0.000 2.593 62 S HA 0.074 4.533 4.470 -0.019 0.000 0.217 62 S C 0.926 175.555 174.600 0.048 0.000 0.966 62 S CA -0.071 58.082 58.200 -0.078 0.000 0.914 62 S CB -0.020 63.011 63.200 -0.283 0.000 0.776 62 S HN 0.446 nan 8.310 nan 0.000 0.523 63 T N 3.569 118.200 114.554 0.128 0.000 2.933 63 T HA 0.010 4.348 4.350 -0.019 0.000 0.306 63 T C 0.163 174.816 174.700 -0.079 0.000 1.045 63 T CA 0.665 62.816 62.100 0.085 0.000 1.143 63 T CB 0.317 69.198 68.868 0.022 0.000 1.003 63 T HN 0.340 nan 8.240 nan 0.000 0.540 64 E N 1.382 121.537 120.200 -0.076 0.000 2.191 64 E HA 0.430 4.768 4.350 -0.019 0.000 0.278 64 E C -1.101 175.312 176.600 -0.312 0.000 0.972 64 E CA -0.557 55.797 56.400 -0.076 0.000 0.804 64 E CB 1.058 30.833 29.700 0.126 0.000 1.110 64 E HN 0.549 nan 8.360 nan 0.000 0.394 65 Y N 0.993 121.357 120.300 0.108 0.000 2.536 65 Y HA 0.185 4.724 4.550 -0.018 0.000 0.347 65 Y C 0.250 176.188 175.900 0.064 0.000 1.000 65 Y CA -1.127 57.022 58.100 0.082 0.000 1.051 65 Y CB 1.259 39.761 38.460 0.069 0.000 1.259 65 Y HN 0.549 nan 8.280 nan 0.000 0.468 66 D N 0.278 120.812 120.400 0.223 0.000 2.506 66 D HA 0.127 4.755 4.640 -0.019 0.000 0.272 66 D C 0.696 177.066 176.300 0.116 0.000 1.214 66 D CA -0.680 53.403 54.000 0.138 0.000 1.067 66 D CB 0.606 41.466 40.800 0.100 0.000 1.117 66 D HN 0.619 nan 8.370 nan 0.000 0.578 67 K N -0.957 119.489 120.400 0.077 0.000 2.360 67 K HA -0.137 4.172 4.320 -0.019 0.000 0.201 67 K C -0.034 176.593 176.600 0.044 0.000 1.046 67 K CA 1.151 57.471 56.287 0.054 0.000 0.940 67 K CB -0.180 32.345 32.500 0.041 0.000 0.748 67 K HN 0.253 nan 8.250 nan 0.000 0.465 68 D N 0.133 120.566 120.400 0.054 0.000 2.369 68 D HA 0.092 4.720 4.640 -0.019 0.000 0.211 68 D C 0.862 177.189 176.300 0.044 0.000 1.077 68 D CA 0.682 54.707 54.000 0.042 0.000 0.842 68 D CB 0.920 41.745 40.800 0.042 0.000 0.947 68 D HN 0.468 nan 8.370 nan 0.000 0.509 69 G N 1.490 110.330 108.800 0.066 0.000 2.148 69 G HA2 -0.308 3.640 3.960 -0.019 0.000 0.254 69 G HA3 -0.308 3.640 3.960 -0.019 0.000 0.254 69 G C 0.159 175.169 174.900 0.184 0.000 0.981 69 G CA -0.105 45.024 45.100 0.049 0.000 0.670 69 G HN 0.352 nan 8.290 nan 0.000 0.528 70 N N -0.310 118.498 118.700 0.180 0.000 2.453 70 N HA 0.445 5.173 4.740 -0.019 0.000 0.253 70 N C 0.598 176.262 175.510 0.257 0.000 1.252 70 N CA -0.131 53.028 53.050 0.182 0.000 0.917 70 N CB 0.714 39.263 38.487 0.103 0.000 1.117 70 N HN 0.322 nan 8.380 nan 0.000 0.442 71 I N 2.100 122.766 120.570 0.161 0.000 2.471 71 I HA 0.043 4.202 4.170 -0.019 0.000 0.286 71 I C 1.186 177.301 176.117 -0.004 0.000 1.079 71 I CA 0.186 61.491 61.300 0.008 0.000 1.398 71 I CB 0.328 38.307 38.000 -0.036 0.000 1.403 71 I HN 0.622 nan 8.210 nan 0.000 0.530 72 I N 1.902 122.460 120.570 -0.021 0.000 4.327 72 I HA 0.542 4.700 4.170 -0.019 0.000 0.331 72 I C 0.597 176.729 176.117 0.025 0.000 1.348 72 I CA -0.179 61.132 61.300 0.019 0.000 1.152 72 I CB 0.727 38.762 38.000 0.058 0.000 1.151 72 I HN 0.524 nan 8.210 nan 0.000 0.410 73 G N 0.902 109.709 108.800 0.012 0.000 2.739 73 G HA2 0.529 4.478 3.960 -0.019 0.000 0.292 73 G HA3 0.529 4.478 3.960 -0.019 0.000 0.292 73 G C -2.152 172.758 174.900 0.015 0.000 1.444 73 G CA -0.337 44.800 45.100 0.063 0.000 1.144 73 G HN 0.170 nan 8.290 nan 0.000 0.550 74 Y N 2.579 122.567 120.300 -0.518 0.000 2.477 74 Y HA 0.418 4.956 4.550 -0.020 0.000 0.332 74 Y C 1.006 176.274 175.900 -1.054 0.000 1.151 74 Y CA 0.493 58.166 58.100 -0.712 0.000 1.349 74 Y CB 0.674 38.919 38.460 -0.359 0.000 1.108 74 Y HN 1.504 nan 8.280 nan 0.000 0.567 75 G N 2.229 109.806 108.800 -2.039 0.000 4.039 75 G HA2 -0.379 3.570 3.960 -0.019 0.000 0.220 75 G HA3 -0.379 3.570 3.960 -0.019 0.000 0.220 75 G C -0.450 174.073 174.900 -0.629 0.000 1.391 75 G CA 0.383 44.842 45.100 -1.070 0.000 0.920 75 G HN 0.641 nan 8.290 nan 0.000 0.599 76 L N 1.884 122.742 121.223 -0.608 0.000 2.350 76 L HA 0.797 5.125 4.340 -0.019 0.000 0.275 76 L C 0.409 177.099 176.870 -0.301 0.000 1.099 76 L CA 0.944 55.530 54.840 -0.423 0.000 0.808 76 L CB 1.840 43.498 42.059 -0.668 0.000 1.149 76 L HN 0.670 nan 8.230 nan 0.000 0.442 77 T N 3.813 118.332 114.554 -0.057 0.000 2.868 77 T HA 0.415 4.754 4.350 -0.019 0.000 0.306 77 T C 0.585 175.414 174.700 0.215 0.000 1.224 77 T CA -0.599 61.552 62.100 0.085 0.000 1.012 77 T CB 0.811 69.820 68.868 0.235 0.000 1.221 77 T HN 0.560 nan 8.240 nan 0.000 0.499 78 L N 1.187 122.522 121.223 0.186 0.000 2.529 78 L HA 0.399 4.727 4.340 -0.019 0.000 0.223 78 L C 1.462 178.479 176.870 0.245 0.000 1.113 78 L CA 0.038 55.017 54.840 0.232 0.000 0.861 78 L CB -0.032 42.108 42.059 0.136 0.000 1.012 78 L HN 0.393 nan 8.230 nan 0.000 0.461 79 R N 1.856 122.450 120.500 0.156 0.000 2.308 79 R HA 0.114 4.442 4.340 -0.019 0.000 0.305 79 R C 0.186 176.342 176.300 -0.240 0.000 1.053 79 R CA -0.359 55.745 56.100 0.007 0.000 0.957 79 R CB 0.731 31.059 30.300 0.046 0.000 1.022 79 R HN 0.028 nan 8.270 nan 0.000 0.461 80 E N 2.412 122.279 120.200 -0.555 0.000 2.502 80 E HA -0.068 4.270 4.350 -0.019 0.000 0.261 80 E C -0.646 175.666 176.600 -0.480 0.000 0.974 80 E CA 0.701 56.462 56.400 -1.064 0.000 0.936 80 E CB 0.588 29.916 29.700 -0.620 0.000 0.926 80 E HN 0.721 nan 8.360 nan 0.000 0.459 81 T N -0.086 114.262 114.554 -0.344 0.000 2.716 81 T HA 0.254 4.593 4.350 -0.019 0.000 0.286 81 T C 0.732 175.439 174.700 0.010 0.000 1.052 81 T CA -0.514 61.576 62.100 -0.018 0.000 1.024 81 T CB 1.254 70.257 68.868 0.225 0.000 1.349 81 T HN 0.209 nan 8.240 nan 0.000 0.525 82 S N -0.476 115.161 115.700 -0.105 0.000 2.507 82 S HA 0.091 4.549 4.470 -0.019 0.000 0.235 82 S C -0.460 173.904 174.600 -0.392 0.000 0.988 82 S CA 0.628 58.635 58.200 -0.322 0.000 0.944 82 S CB -0.640 62.182 63.200 -0.630 0.000 0.762 82 S HN 0.598 nan 8.310 nan 0.000 0.526 83 Y N 0.941 121.391 120.300 0.251 0.000 2.478 83 Y HA 0.460 4.997 4.550 -0.021 0.000 0.329 83 Y C -0.171 175.932 175.900 0.337 0.000 0.967 83 Y CA -1.010 57.258 58.100 0.280 0.000 1.255 83 Y CB 0.397 39.003 38.460 0.244 0.000 1.103 83 Y HN -0.225 nan 8.280 nan 0.000 0.497 84 V N 4.612 124.734 119.914 0.346 0.000 2.530 84 V HA 0.124 4.233 4.120 -0.019 0.000 0.282 84 V C -0.548 175.669 176.094 0.207 0.000 1.048 84 V CA -0.366 62.053 62.300 0.199 0.000 0.997 84 V CB 0.784 32.660 31.823 0.088 0.000 0.987 84 V HN 0.601 nan 8.190 nan 0.000 0.477 85 F N 4.555 124.473 119.950 -0.054 0.000 2.646 85 F HA 0.424 4.944 4.527 -0.011 0.000 0.364 85 F C 0.021 175.776 175.800 -0.074 0.000 1.137 85 F CA -0.455 57.543 58.000 -0.004 0.000 1.085 85 F CB 0.895 39.945 39.000 0.084 0.000 1.331 85 F HN 0.587 nan 8.300 nan 0.000 0.472 86 E N 6.264 126.314 120.200 -0.249 0.000 2.174 86 E HA 0.339 4.678 4.350 -0.019 0.000 0.282 86 E C -0.294 176.148 176.600 -0.262 0.000 0.992 86 E CA -0.236 56.045 56.400 -0.199 0.000 0.803 86 E CB 1.064 30.672 29.700 -0.154 0.000 1.090 86 E HN 0.804 nan 8.360 nan 0.000 0.396 87 I N 2.540 123.019 120.570 -0.152 0.000 3.744 87 I HA 0.065 4.223 4.170 -0.019 0.000 0.240 87 I C 0.268 176.340 176.117 -0.075 0.000 1.096 87 I CA -0.080 61.143 61.300 -0.127 0.000 1.558 87 I CB 0.506 38.481 38.000 -0.043 0.000 1.531 87 I HN 0.486 nan 8.210 nan 0.000 0.459 88 D N 0.993 121.369 120.400 -0.041 0.000 2.683 88 D HA 0.144 4.773 4.640 -0.019 0.000 0.309 88 D C -0.486 175.797 176.300 -0.029 0.000 1.238 88 D CA -0.077 53.904 54.000 -0.032 0.000 0.936 88 D CB -0.062 40.727 40.800 -0.018 0.000 1.001 88 D HN 0.163 nan 8.370 nan 0.000 0.505 89 D N 0.194 120.570 120.400 -0.039 0.000 2.978 89 D HA -0.239 4.390 4.640 -0.019 0.000 0.205 89 D C 0.105 176.387 176.300 -0.029 0.000 1.093 89 D CA 0.800 54.781 54.000 -0.032 0.000 1.006 89 D CB -0.637 40.151 40.800 -0.022 0.000 1.116 89 D HN 0.437 nan 8.370 nan 0.000 0.419 90 R N 0.687 121.170 120.500 -0.029 0.000 2.202 90 R HA 0.307 4.635 4.340 -0.019 0.000 0.334 90 R C 0.565 176.834 176.300 -0.051 0.000 1.036 90 R CA -0.382 55.705 56.100 -0.022 0.000 0.878 90 R CB 0.955 31.254 30.300 -0.002 0.000 1.067 90 R HN 0.008 nan 8.270 nan 0.000 0.457 91 R N 5.458 125.913 120.500 -0.074 0.000 2.220 91 R HA 0.210 4.538 4.340 -0.019 0.000 0.340 91 R C -0.672 175.454 176.300 -0.290 0.000 1.076 91 R CA -0.125 55.866 56.100 -0.181 0.000 0.920 91 R CB 0.138 30.339 30.300 -0.166 0.000 1.062 91 R HN 0.501 nan 8.270 nan 0.000 0.469 92 L N 3.818 124.888 121.223 -0.255 0.000 2.421 92 L HA 0.612 4.941 4.340 -0.019 0.000 0.267 92 L C -0.692 175.898 176.870 -0.466 0.000 1.036 92 L CA -1.290 53.425 54.840 -0.208 0.000 0.829 92 L CB 0.803 42.919 42.059 0.094 0.000 1.437 92 L HN 0.479 nan 8.230 nan 0.000 0.488 93 Y N -0.957 119.464 120.300 0.202 0.000 2.638 93 Y HA 0.755 5.298 4.550 -0.011 0.000 0.339 93 Y C -0.145 175.868 175.900 0.188 0.000 1.084 93 Y CA -0.937 57.303 58.100 0.232 0.000 1.068 93 Y CB 2.014 40.598 38.460 0.206 0.000 1.294 93 Y HN 0.563 nan 8.280 nan 0.000 0.480 94 A N -0.191 122.883 122.820 0.423 0.000 2.413 94 A HA 0.533 4.842 4.320 -0.019 0.000 0.307 94 A C -0.785 177.042 177.584 0.405 0.000 1.087 94 A CA -0.743 51.453 52.037 0.264 0.000 0.750 94 A CB 0.644 19.698 19.000 0.091 0.000 1.296 94 A HN 0.867 nan 8.150 nan 0.000 0.423 95 W N 0.551 121.897 121.300 0.076 0.000 2.467 95 W HA 0.137 4.786 4.660 -0.018 0.000 0.275 95 W C 0.990 177.420 176.519 -0.148 0.000 1.239 95 W CA 0.441 57.799 57.345 0.022 0.000 1.266 95 W CB -1.030 28.424 29.460 -0.011 0.000 1.112 95 W HN 0.997 nan 8.180 nan 0.000 0.576 96 C N -4.260 114.885 119.300 -0.258 0.000 3.320 96 C HA 0.803 5.251 4.460 -0.019 0.000 0.335 96 C C 1.588 175.832 174.990 -1.243 0.000 1.430 96 C CA -0.694 57.767 59.018 -0.927 0.000 1.271 96 C CB 1.118 28.532 27.740 -0.544 0.000 1.609 96 C HN 0.126 nan 8.230 nan 0.000 0.457 97 A N 0.112 122.072 122.820 -1.435 0.000 1.902 97 A HA -0.016 4.293 4.320 -0.019 0.000 0.217 97 A C 1.882 179.016 177.584 -0.750 0.000 1.181 97 A CA 2.095 53.345 52.037 -1.312 0.000 0.623 97 A CB -0.731 17.236 19.000 -1.722 0.000 0.818 97 A HN 1.357 nan 8.150 nan 0.000 0.443 98 L N 0.012 120.886 121.223 -0.583 0.000 2.141 98 L HA -0.141 4.187 4.340 -0.019 0.000 0.209 98 L C 1.553 178.186 176.870 -0.396 0.000 1.094 98 L CA 2.220 56.844 54.840 -0.360 0.000 0.763 98 L CB -0.613 41.301 42.059 -0.242 0.000 0.908 98 L HN 0.311 nan 8.230 nan 0.000 0.437 99 D N -0.716 119.366 120.400 -0.529 0.000 2.133 99 D HA -0.212 4.417 4.640 -0.019 0.000 0.195 99 D C 2.198 177.887 176.300 -1.019 0.000 0.997 99 D CA 2.043 55.469 54.000 -0.957 0.000 0.840 99 D CB -0.405 39.905 40.800 -0.817 0.000 0.947 99 D HN 0.559 nan 8.370 nan 0.000 0.452 100 T N -1.369 112.928 114.554 -0.427 0.000 2.962 100 T HA -0.062 4.276 4.350 -0.019 0.000 0.270 100 T C 2.130 176.933 174.700 0.172 0.000 1.088 100 T CA 0.607 62.726 62.100 0.033 0.000 1.127 100 T CB -0.349 68.728 68.868 0.348 0.000 0.883 100 T HN 0.150 nan 8.240 nan 0.000 0.493 101 L N -0.752 120.499 121.223 0.047 0.000 2.307 101 L HA 0.344 4.672 4.340 -0.019 0.000 0.211 101 L C 2.499 179.465 176.870 0.160 0.000 1.099 101 L CA 0.496 55.467 54.840 0.218 0.000 0.816 101 L CB -0.264 41.931 42.059 0.226 0.000 0.952 101 L HN 0.236 nan 8.230 nan 0.000 0.455 102 I N -1.180 119.358 120.570 -0.053 0.000 2.494 102 I HA -0.138 4.020 4.170 -0.019 0.000 0.250 102 I C 2.206 178.438 176.117 0.192 0.000 1.112 102 I CA 0.654 61.954 61.300 0.001 0.000 1.438 102 I CB -0.022 37.918 38.000 -0.100 0.000 1.111 102 I HN 0.048 nan 8.210 nan 0.000 0.431 103 F N 1.250 121.257 119.950 0.094 0.000 2.134 103 F HA -0.057 4.457 4.527 -0.022 0.000 0.299 103 F C -0.307 175.611 175.800 0.197 0.000 1.097 103 F CA 0.697 58.739 58.000 0.070 0.000 1.264 103 F CB -2.713 36.188 39.000 -0.166 0.000 1.001 103 F HN 0.063 nan 8.300 nan 0.000 0.479 104 P HA -0.177 nan 4.420 nan 0.000 0.216 104 P C 1.634 179.077 177.300 0.238 0.000 1.150 104 P CA 2.369 65.688 63.100 0.364 0.000 0.843 104 P CB -0.161 31.718 31.700 0.298 0.000 0.787 105 A N -0.880 122.074 122.820 0.223 0.000 1.930 105 A HA -0.135 4.173 4.320 -0.019 0.000 0.217 105 A C 2.151 179.809 177.584 0.122 0.000 1.175 105 A CA 1.323 53.452 52.037 0.152 0.000 0.627 105 A CB -1.532 17.541 19.000 0.121 0.000 0.815 105 A HN 0.132 nan 8.150 nan 0.000 0.443 106 L N -0.352 120.962 121.223 0.151 0.000 2.240 106 L HA -0.011 4.317 4.340 -0.019 0.000 0.211 106 L C 2.249 179.156 176.870 0.060 0.000 1.106 106 L CA 1.199 56.099 54.840 0.101 0.000 0.793 106 L CB -0.357 41.780 42.059 0.129 0.000 0.927 106 L HN 0.661 nan 8.230 nan 0.000 0.446 107 I N -3.717 116.907 120.570 0.090 0.000 3.956 107 I HA 0.356 4.514 4.170 -0.019 0.000 0.333 107 I C 1.178 177.331 176.117 0.060 0.000 1.302 107 I CA 0.444 61.777 61.300 0.055 0.000 1.122 107 I CB -0.115 37.924 38.000 0.066 0.000 1.013 107 I HN 0.194 nan 8.210 nan 0.000 0.405 108 G N 2.556 111.401 108.800 0.076 0.000 2.273 108 G HA2 -0.252 3.697 3.960 -0.019 0.000 0.280 108 G HA3 -0.252 3.697 3.960 -0.019 0.000 0.280 108 G C -0.012 174.922 174.900 0.057 0.000 1.047 108 G CA 0.118 45.254 45.100 0.060 0.000 0.869 108 G HN 0.602 nan 8.290 nan 0.000 0.502 109 R N -1.139 119.409 120.500 0.079 0.000 2.808 109 R HA 0.599 4.928 4.340 -0.019 0.000 0.272 109 R C -0.666 175.656 176.300 0.037 0.000 0.995 109 R CA -0.778 55.352 56.100 0.049 0.000 0.917 109 R CB 1.292 31.619 30.300 0.044 0.000 1.217 109 R HN 0.122 nan 8.270 nan 0.000 0.471 110 T N 1.211 115.756 114.554 -0.015 0.000 2.806 110 T HA 0.470 4.808 4.350 -0.019 0.000 0.290 110 T C -0.379 174.228 174.700 -0.155 0.000 0.966 110 T CA -0.327 61.740 62.100 -0.056 0.000 1.060 110 T CB 1.305 70.141 68.868 -0.054 0.000 0.927 110 T HN 0.609 nan 8.240 nan 0.000 0.485 111 A N 3.793 126.463 122.820 -0.250 0.000 2.330 111 A HA 0.643 4.952 4.320 -0.019 0.000 0.327 111 A C -0.002 177.370 177.584 -0.353 0.000 1.155 111 A CA -0.881 50.848 52.037 -0.513 0.000 0.803 111 A CB 0.843 19.127 19.000 -1.193 0.000 1.208 111 A HN 0.796 nan 8.150 nan 0.000 0.477 112 R N 1.717 122.025 120.500 -0.320 0.000 2.205 112 R HA 0.434 4.763 4.340 -0.019 0.000 0.342 112 R C -1.072 175.103 176.300 -0.208 0.000 1.058 112 R CA -0.252 55.718 56.100 -0.217 0.000 0.904 112 R CB 1.081 31.284 30.300 -0.162 0.000 1.089 112 R HN 0.476 nan 8.270 nan 0.000 0.471 113 V N 2.715 122.531 119.914 -0.162 0.000 2.472 113 V HA 0.382 4.491 4.120 -0.019 0.000 0.290 113 V C 0.089 176.115 176.094 -0.114 0.000 1.037 113 V CA -0.388 61.866 62.300 -0.076 0.000 0.908 113 V CB 1.665 33.491 31.823 0.005 0.000 0.985 113 V HN 0.930 nan 8.190 nan 0.000 0.454 114 S N 2.914 118.579 115.700 -0.058 0.000 2.564 114 S HA 0.912 5.371 4.470 -0.019 0.000 0.274 114 S C -0.678 173.878 174.600 -0.073 0.000 1.124 114 S CA -0.494 57.627 58.200 -0.132 0.000 0.869 114 S CB 2.266 65.385 63.200 -0.136 0.000 1.105 114 S HN 0.852 nan 8.310 nan 0.000 0.472 115 S N -0.084 115.494 115.700 -0.204 0.000 2.815 115 S HA 0.641 5.099 4.470 -0.019 0.000 0.296 115 S C -2.202 172.140 174.600 -0.432 0.000 1.224 115 S CA -0.674 57.435 58.200 -0.153 0.000 0.938 115 S CB 0.532 63.802 63.200 0.117 0.000 1.285 115 S HN 0.938 nan 8.310 nan 0.000 0.549 116 H N -0.164 118.845 119.070 -0.103 0.000 2.717 116 H HA 0.479 5.023 4.556 -0.019 0.000 0.366 116 H C -0.383 174.857 175.328 -0.146 0.000 1.132 116 H CA -0.354 55.627 56.048 -0.112 0.000 1.180 116 H CB 1.402 31.096 29.762 -0.112 0.000 1.678 116 H HN 0.719 nan 8.280 nan 0.000 0.537 117 C N 2.403 121.681 119.300 -0.035 0.000 2.596 117 C HA 0.275 4.723 4.460 -0.019 0.000 0.414 117 C C 1.870 176.687 174.990 -0.287 0.000 1.396 117 C CA 0.394 59.320 59.018 -0.154 0.000 1.698 117 C CB -1.511 26.209 27.740 -0.033 0.000 2.572 117 C HN 0.947 nan 8.230 nan 0.000 0.604 118 A N 4.381 126.779 122.820 -0.704 0.000 2.119 118 A HA 0.211 4.520 4.320 -0.019 0.000 0.217 118 A C 2.136 179.460 177.584 -0.433 0.000 1.153 118 A CA 1.744 53.313 52.037 -0.780 0.000 0.692 118 A CB -0.383 17.680 19.000 -1.561 0.000 0.799 118 A HN 1.389 nan 8.150 nan 0.000 0.458 119 A N -1.022 121.690 122.820 -0.180 0.000 1.997 119 A HA 0.170 4.478 4.320 -0.019 0.000 0.212 119 A C 2.078 179.725 177.584 0.105 0.000 1.178 119 A CA 1.883 53.995 52.037 0.125 0.000 0.698 119 A CB -0.265 18.929 19.000 0.323 0.000 0.842 119 A HN 0.733 nan 8.150 nan 0.000 0.458 120 T N -6.589 107.996 114.554 0.052 0.000 2.986 120 T HA 0.428 4.767 4.350 -0.019 0.000 0.264 120 T C 1.389 176.104 174.700 0.025 0.000 0.964 120 T CA 1.108 63.240 62.100 0.052 0.000 0.895 120 T CB 0.441 69.348 68.868 0.066 0.000 1.163 120 T HN 1.680 nan 8.240 nan 0.000 0.517 121 G N 1.854 110.656 108.800 0.003 0.000 2.179 121 G HA2 -0.083 3.866 3.960 -0.019 0.000 0.260 121 G HA3 -0.083 3.866 3.960 -0.019 0.000 0.260 121 G C 0.454 175.407 174.900 0.089 0.000 0.977 121 G CA 0.002 45.109 45.100 0.012 0.000 0.641 121 G HN 1.361 nan 8.290 nan 0.000 0.533 122 A N 1.002 123.859 122.820 0.062 0.000 2.531 122 A HA 0.567 4.875 4.320 -0.019 0.000 0.236 122 A C -1.374 176.236 177.584 0.043 0.000 1.062 122 A CA -0.138 51.933 52.037 0.057 0.000 0.760 122 A CB 0.125 19.139 19.000 0.025 0.000 0.995 122 A HN 0.231 nan 8.150 nan 0.000 0.501 123 P HA 0.305 nan 4.420 nan 0.000 0.271 123 P C -0.555 176.625 177.300 -0.199 0.000 1.216 123 P CA 0.026 62.996 63.100 -0.216 0.000 0.776 123 P CB 0.823 32.427 31.700 -0.161 0.000 0.881 124 V N -0.022 119.719 119.914 -0.288 0.000 2.823 124 V HA 0.938 5.046 4.120 -0.019 0.000 0.312 124 V C -0.538 175.364 176.094 -0.320 0.000 1.072 124 V CA -0.857 61.283 62.300 -0.266 0.000 0.937 124 V CB 1.952 33.606 31.823 -0.281 0.000 1.013 124 V HN 0.679 nan 8.190 nan 0.000 0.430 125 S N 4.049 119.575 115.700 -0.289 0.000 2.570 125 S HA 0.944 5.402 4.470 -0.019 0.000 0.270 125 S C -1.014 173.431 174.600 -0.259 0.000 1.149 125 S CA -0.469 57.566 58.200 -0.275 0.000 0.837 125 S CB 1.824 64.906 63.200 -0.197 0.000 1.124 125 S HN 2.333 nan 8.310 nan 0.000 0.465 126 L N -1.944 119.136 121.223 -0.238 0.000 2.869 126 L HA 0.826 5.155 4.340 -0.019 0.000 0.265 126 L C -1.461 175.307 176.870 -0.170 0.000 1.011 126 L CA -0.921 53.798 54.840 -0.202 0.000 0.913 126 L CB 1.522 43.440 42.059 -0.234 0.000 1.490 126 L HN 0.606 nan 8.230 nan 0.000 0.410 127 T N 1.396 115.857 114.554 -0.154 0.000 2.758 127 T HA 0.641 4.980 4.350 -0.019 0.000 0.285 127 T C -0.507 174.104 174.700 -0.148 0.000 0.981 127 T CA -0.381 61.633 62.100 -0.143 0.000 0.965 127 T CB 1.551 70.347 68.868 -0.121 0.000 0.927 127 T HN 0.440 nan 8.240 nan 0.000 0.448 128 V N 4.044 123.884 119.914 -0.123 0.000 2.378 128 V HA 0.572 4.681 4.120 -0.019 0.000 0.288 128 V C 0.394 176.475 176.094 -0.023 0.000 1.016 128 V CA -0.803 61.449 62.300 -0.082 0.000 0.840 128 V CB 1.323 33.170 31.823 0.040 0.000 0.994 128 V HN 1.030 nan 8.190 nan 0.000 0.431 129 S N 5.122 120.813 115.700 -0.014 0.000 2.767 129 S HA 0.612 5.070 4.470 -0.019 0.000 0.300 129 S C -2.031 172.669 174.600 0.167 0.000 1.123 129 S CA -1.617 56.613 58.200 0.050 0.000 0.992 129 S CB 1.951 65.159 63.200 0.014 0.000 1.138 129 S HN 0.399 nan 8.310 nan 0.000 0.550 130 P HA -0.020 nan 4.420 nan 0.000 0.219 130 P C 1.137 178.590 177.300 0.255 0.000 1.146 130 P CA 1.389 64.604 63.100 0.191 0.000 0.808 130 P CB -0.016 31.756 31.700 0.120 0.000 0.779 131 S N -2.731 113.109 115.700 0.233 0.000 2.526 131 S HA 0.147 4.605 4.470 -0.019 0.000 0.220 131 S C 0.447 175.231 174.600 0.308 0.000 1.017 131 S CA -0.391 57.962 58.200 0.254 0.000 0.930 131 S CB -0.187 63.094 63.200 0.135 0.000 0.856 131 S HN 0.263 nan 8.310 nan 0.000 0.497 132 E N 0.733 121.003 120.200 0.117 0.000 2.429 132 E HA 0.524 4.862 4.350 -0.019 0.000 0.280 132 E C -1.203 175.081 176.600 -0.527 0.000 1.068 132 E CA -1.329 54.937 56.400 -0.222 0.000 0.837 132 E CB 0.938 30.600 29.700 -0.064 0.000 1.357 132 E HN 0.354 nan 8.360 nan 0.000 0.455 133 I N -1.279 118.928 120.570 -0.605 0.000 2.562 133 I HA 0.613 4.772 4.170 -0.019 0.000 0.301 133 I C -0.660 175.329 176.117 -0.215 0.000 1.003 133 I CA -0.795 60.237 61.300 -0.447 0.000 1.127 133 I CB 1.866 39.536 38.000 -0.551 0.000 1.304 133 I HN 0.403 nan 8.210 nan 0.000 0.446 134 Q N 3.244 122.945 119.800 -0.165 0.000 2.553 134 Q HA 0.503 4.831 4.340 -0.019 0.000 0.293 134 Q C -0.229 175.711 176.000 -0.100 0.000 1.038 134 Q CA -0.260 55.483 55.803 -0.099 0.000 0.777 134 Q CB 2.106 30.795 28.738 -0.081 0.000 1.487 134 Q HN 1.175 nan 8.270 nan 0.000 0.426 135 A N 0.024 122.801 122.820 -0.072 0.000 2.687 135 A HA -0.152 4.157 4.320 -0.019 0.000 0.299 135 A C -0.094 177.434 177.584 -0.094 0.000 1.497 135 A CA 0.672 52.664 52.037 -0.074 0.000 0.751 135 A CB -2.147 16.805 19.000 -0.080 0.000 1.048 135 A HN 0.272 nan 8.150 nan 0.000 0.464 136 V N 0.776 120.639 119.914 -0.084 0.000 2.439 136 V HA 0.347 4.456 4.120 -0.019 0.000 0.271 136 V C 0.588 176.634 176.094 -0.080 0.000 1.040 136 V CA 0.542 62.779 62.300 -0.105 0.000 1.002 136 V CB 0.732 32.501 31.823 -0.090 0.000 1.000 136 V HN 0.568 nan 8.190 nan 0.000 0.477 137 E N 7.219 127.352 120.200 -0.111 0.000 2.283 137 E HA 0.346 4.685 4.350 -0.019 0.000 0.258 137 E C -2.741 173.798 176.600 -0.101 0.000 0.893 137 E CA -1.791 54.556 56.400 -0.089 0.000 0.798 137 E CB 2.628 32.272 29.700 -0.093 0.000 1.242 137 E HN 0.442 nan 8.360 nan 0.000 0.414 138 P HA 0.023 nan 4.420 nan 0.000 0.274 138 P C 0.414 177.707 177.300 -0.012 0.000 1.237 138 P CA -0.054 63.030 63.100 -0.026 0.000 0.793 138 P CB 1.113 32.810 31.700 -0.004 0.000 0.977 139 A N 2.590 125.414 122.820 0.008 0.000 2.032 139 A HA -0.104 4.205 4.320 -0.019 0.000 0.221 139 A C 2.083 179.711 177.584 0.074 0.000 1.165 139 A CA 2.039 54.100 52.037 0.040 0.000 0.645 139 A CB -1.679 17.345 19.000 0.041 0.000 0.807 139 A HN 0.675 nan 8.150 nan 0.000 0.453 140 G N -1.506 107.329 108.800 0.058 0.000 3.181 140 G HA2 0.297 4.246 3.960 -0.019 0.000 0.219 140 G HA3 0.297 4.246 3.960 -0.019 0.000 0.219 140 G C 0.550 175.501 174.900 0.085 0.000 1.182 140 G CA -0.029 45.117 45.100 0.076 0.000 0.791 140 G HN 0.498 nan 8.290 nan 0.000 0.537 141 M N 1.439 121.079 119.600 0.066 0.000 2.226 141 M HA 0.283 4.752 4.480 -0.019 0.000 0.352 141 M C 0.257 176.643 176.300 0.143 0.000 1.226 141 M CA 0.359 55.710 55.300 0.086 0.000 0.943 141 M CB 0.458 33.064 32.600 0.010 0.000 1.805 141 M HN 0.188 nan 8.290 nan 0.000 0.465 142 A N 4.702 127.652 122.820 0.218 0.000 2.437 142 A HA 0.897 5.205 4.320 -0.019 0.000 0.292 142 A C -1.405 176.372 177.584 0.321 0.000 1.173 142 A CA -0.737 51.431 52.037 0.218 0.000 0.785 142 A CB 1.779 20.866 19.000 0.146 0.000 1.351 142 A HN 0.653 nan 8.150 nan 0.000 0.431 143 V N 0.716 120.756 119.914 0.211 0.000 2.841 143 V HA 0.584 4.692 4.120 -0.019 0.000 0.310 143 V C 0.037 176.198 176.094 0.111 0.000 1.090 143 V CA -0.384 61.995 62.300 0.131 0.000 0.930 143 V CB 2.205 34.004 31.823 -0.041 0.000 1.014 143 V HN 1.169 nan 8.190 nan 0.000 0.425 144 S N 4.673 120.473 115.700 0.167 0.000 2.541 144 S HA 0.855 5.313 4.470 -0.019 0.000 0.283 144 S C -0.825 173.735 174.600 -0.066 0.000 1.196 144 S CA -0.661 57.610 58.200 0.119 0.000 1.062 144 S CB 1.178 64.593 63.200 0.359 0.000 1.009 144 S HN 0.528 nan 8.310 nan 0.000 0.502 145 L N 2.463 123.623 121.223 -0.104 0.000 2.362 145 L HA 0.797 5.126 4.340 -0.019 0.000 0.271 145 L C -0.327 176.527 176.870 -0.026 0.000 1.002 145 L CA -1.113 53.600 54.840 -0.212 0.000 0.818 145 L CB 2.055 43.792 42.059 -0.537 0.000 1.298 145 L HN 0.763 nan 8.230 nan 0.000 0.420 146 V N 0.042 120.008 119.914 0.087 0.000 3.126 146 V HA 0.561 4.670 4.120 -0.019 0.000 0.314 146 V C -0.457 175.958 176.094 0.534 0.000 1.138 146 V CA -1.081 61.392 62.300 0.287 0.000 1.034 146 V CB 2.106 34.029 31.823 0.165 0.000 1.075 146 V HN 0.562 nan 8.190 nan 0.000 0.442 147 L N 2.741 124.195 121.223 0.385 0.000 2.361 147 L HA 0.424 4.753 4.340 -0.019 0.000 0.278 147 L C -2.133 174.889 176.870 0.253 0.000 1.113 147 L CA -1.389 53.601 54.840 0.250 0.000 0.849 147 L CB 1.014 43.096 42.059 0.037 0.000 1.155 147 L HN 0.520 nan 8.230 nan 0.000 0.452 148 P HA 0.034 nan 4.420 nan 0.000 0.266 148 P C -1.126 176.198 177.300 0.041 0.000 1.193 148 P CA -0.038 63.090 63.100 0.048 0.000 0.770 148 P CB 0.489 32.066 31.700 -0.205 0.000 0.836 149 Q N 0.680 120.508 119.800 0.047 0.000 2.337 149 Q HA 0.200 4.529 4.340 -0.019 0.000 0.270 149 Q C -0.375 175.635 176.000 0.017 0.000 1.043 149 Q CA -0.774 55.048 55.803 0.032 0.000 0.794 149 Q CB 1.689 30.458 28.738 0.051 0.000 1.281 149 Q HN 0.433 nan 8.270 nan 0.000 0.446 150 E N 1.451 121.655 120.200 0.008 0.000 2.376 150 E HA 0.319 4.657 4.350 -0.019 0.000 0.266 150 E C 0.023 176.631 176.600 0.013 0.000 1.009 150 E CA 0.368 56.772 56.400 0.007 0.000 0.902 150 E CB 0.732 30.434 29.700 0.003 0.000 0.972 150 E HN 0.791 nan 8.360 nan 0.000 0.439 151 A N 1.379 124.208 122.820 0.015 0.000 3.153 151 A HA -0.194 4.114 4.320 -0.019 0.000 0.265 151 A C 0.512 178.108 177.584 0.019 0.000 1.212 151 A CA 1.105 53.152 52.037 0.017 0.000 1.018 151 A CB -2.063 16.946 19.000 0.015 0.000 1.130 151 A HN 1.193 nan 8.150 nan 0.000 0.873 152 A N -0.385 122.449 122.820 0.022 0.000 2.295 152 A HA 0.584 4.893 4.320 -0.019 0.000 0.318 152 A C -0.087 177.511 177.584 0.023 0.000 1.134 152 A CA 0.367 52.420 52.037 0.027 0.000 0.827 152 A CB 0.290 19.314 19.000 0.041 0.000 1.136 152 A HN 0.893 nan 8.150 nan 0.000 0.493 153 D N 0.983 121.391 120.400 0.014 0.000 2.434 153 D HA 0.117 4.746 4.640 -0.019 0.000 0.252 153 D C 0.997 177.296 176.300 -0.003 0.000 1.185 153 D CA 0.481 54.477 54.000 -0.007 0.000 0.886 153 D CB 0.907 41.691 40.800 -0.027 0.000 1.148 153 D HN 0.234 nan 8.370 nan 0.000 0.483 154 V N 4.810 124.720 119.914 -0.007 0.000 2.453 154 V HA -0.130 3.978 4.120 -0.019 0.000 0.247 154 V C 2.187 178.295 176.094 0.024 0.000 1.048 154 V CA 1.798 64.117 62.300 0.032 0.000 1.049 154 V CB -0.347 31.498 31.823 0.037 0.000 0.672 154 V HN 0.660 nan 8.190 nan 0.000 0.457 155 R N -0.677 119.747 120.500 -0.128 0.000 2.090 155 R HA -0.153 4.175 4.340 -0.019 0.000 0.228 155 R C 2.356 178.536 176.300 -0.200 0.000 1.110 155 R CA 1.877 57.822 56.100 -0.259 0.000 0.973 155 R CB -0.201 29.749 30.300 -0.583 0.000 0.869 155 R HN 0.575 nan 8.270 nan 0.000 0.440 156 Q N -0.322 119.390 119.800 -0.146 0.000 2.163 156 Q HA -0.035 4.294 4.340 -0.019 0.000 0.198 156 Q C 1.878 177.834 176.000 -0.072 0.000 0.954 156 Q CA 1.940 57.665 55.803 -0.129 0.000 0.851 156 Q CB 0.119 28.811 28.738 -0.077 0.000 0.928 156 Q HN 0.351 nan 8.270 nan 0.000 0.459 157 S N -1.484 114.237 115.700 0.036 0.000 2.446 157 S HA 0.028 4.487 4.470 -0.019 0.000 0.225 157 S C 1.564 176.325 174.600 0.269 0.000 1.016 157 S CA 0.502 58.798 58.200 0.160 0.000 0.943 157 S CB -0.238 63.043 63.200 0.135 0.000 0.786 157 S HN 0.422 nan 8.310 nan 0.000 0.508 158 F N 0.856 120.815 119.950 0.016 0.000 2.522 158 F HA 0.272 4.787 4.527 -0.020 0.000 0.275 158 F C 2.217 177.970 175.800 -0.077 0.000 0.890 158 F CA 0.155 58.167 58.000 0.020 0.000 1.157 158 F CB -0.460 38.543 39.000 0.004 0.000 1.117 158 F HN 0.224 nan 8.300 nan 0.000 0.787 159 C N 1.079 120.360 119.300 -0.032 0.000 2.403 159 C HA -0.161 4.288 4.460 -0.019 0.000 0.277 159 C C 3.060 177.821 174.990 -0.381 0.000 1.248 159 C CA 1.562 60.450 59.018 -0.216 0.000 1.762 159 C CB -1.776 25.961 27.740 -0.005 0.000 2.014 159 C HN 0.708 nan 8.230 nan 0.000 0.486 160 S N -0.254 115.206 115.700 -0.400 0.000 2.547 160 S HA -0.113 4.345 4.470 -0.019 0.000 0.235 160 S C 1.171 175.402 174.600 -0.616 0.000 0.980 160 S CA 1.167 59.087 58.200 -0.468 0.000 0.941 160 S CB -0.645 62.267 63.200 -0.480 0.000 0.763 160 S HN 0.781 nan 8.310 nan 0.000 0.532 161 H N -0.201 118.661 119.070 -0.347 0.000 2.893 161 H HA 0.431 4.976 4.556 -0.019 0.000 0.270 161 H C -0.504 174.503 175.328 -0.536 0.000 1.095 161 H CA -0.186 55.697 56.048 -0.275 0.000 1.186 161 H CB 0.611 30.343 29.762 -0.050 0.000 1.562 161 H HN 0.264 nan 8.280 nan 0.000 0.536 162 V N 4.094 123.568 119.914 -0.733 0.000 2.259 162 V HA 0.178 4.286 4.120 -0.019 0.000 0.267 162 V C -0.022 175.652 176.094 -0.699 0.000 1.051 162 V CA -0.512 61.389 62.300 -0.664 0.000 0.830 162 V CB 0.477 31.803 31.823 -0.828 0.000 1.080 162 V HN 0.338 nan 8.190 nan 0.000 0.467 163 H N 2.981 121.873 119.070 -0.297 0.000 2.737 163 H HA 0.549 5.093 4.556 -0.020 0.000 0.358 163 H C -0.866 174.181 175.328 -0.468 0.000 1.187 163 H CA -0.688 55.140 56.048 -0.366 0.000 1.221 163 H CB 1.924 31.265 29.762 -0.701 0.000 1.799 163 H HN 0.340 nan 8.280 nan 0.000 0.568 164 F N 0.468 120.358 119.950 -0.100 0.000 2.377 164 F HA 0.325 4.841 4.527 -0.018 0.000 0.328 164 F C -0.110 175.360 175.800 -0.549 0.000 1.094 164 F CA -0.124 57.785 58.000 -0.152 0.000 1.093 164 F CB 0.582 39.559 39.000 -0.039 0.000 1.214 164 F HN 0.262 nan 8.300 nan 0.000 0.518 165 F N -0.361 119.682 119.950 0.155 0.000 2.599 165 F HA 0.505 5.021 4.527 -0.018 0.000 0.311 165 F C 0.821 176.643 175.800 0.036 0.000 1.076 165 F CA -0.968 57.043 58.000 0.019 0.000 0.937 165 F CB 1.626 40.599 39.000 -0.046 0.000 1.282 165 F HN 0.476 nan 8.300 nan 0.000 0.460 166 A N 0.906 123.843 122.820 0.194 0.000 1.972 166 A HA 0.150 4.459 4.320 -0.019 0.000 0.219 166 A C 0.694 178.342 177.584 0.108 0.000 1.169 166 A CA 1.754 53.854 52.037 0.106 0.000 0.635 166 A CB -0.502 18.543 19.000 0.075 0.000 0.810 166 A HN 0.829 nan 8.150 nan 0.000 0.446 167 S N -4.255 111.526 115.700 0.136 0.000 2.611 167 S HA 0.397 4.856 4.470 -0.019 0.000 0.268 167 S C 0.404 175.048 174.600 0.074 0.000 1.156 167 S CA -0.051 58.206 58.200 0.095 0.000 0.817 167 S CB 0.881 64.121 63.200 0.067 0.000 1.122 167 S HN 0.235 nan 8.310 nan 0.000 0.466 168 V N 1.550 121.495 119.914 0.052 0.000 2.307 168 V HA 0.010 4.119 4.120 -0.019 0.000 0.245 168 V C -0.952 175.140 176.094 -0.003 0.000 1.045 168 V CA 1.934 64.245 62.300 0.018 0.000 1.024 168 V CB -1.676 30.166 31.823 0.030 0.000 0.651 168 V HN 0.741 nan 8.190 nan 0.000 0.449 169 P HA -0.128 nan 4.420 nan 0.000 0.215 169 P C 1.862 179.174 177.300 0.020 0.000 1.157 169 P CA 1.765 64.875 63.100 0.017 0.000 0.868 169 P CB -0.216 31.500 31.700 0.026 0.000 0.788 170 T N -0.447 114.128 114.554 0.035 0.000 2.684 170 T HA -0.196 4.143 4.350 -0.019 0.000 0.267 170 T C 1.875 176.583 174.700 0.013 0.000 1.036 170 T CA 1.891 64.029 62.100 0.063 0.000 1.148 170 T CB -1.004 67.928 68.868 0.106 0.000 0.863 170 T HN 0.061 nan 8.240 nan 0.000 0.436 171 A N 1.129 123.852 122.820 -0.161 0.000 1.933 171 A HA -0.113 4.196 4.320 -0.019 0.000 0.218 171 A C 2.181 179.651 177.584 -0.190 0.000 1.175 171 A CA 1.675 53.356 52.037 -0.593 0.000 0.628 171 A CB -0.498 17.978 19.000 -0.875 0.000 0.814 171 A HN 0.568 nan 8.150 nan 0.000 0.444 172 E N -0.279 119.876 120.200 -0.074 0.000 2.106 172 E HA -0.160 4.178 4.350 -0.019 0.000 0.192 172 E C 1.448 178.064 176.600 0.027 0.000 0.984 172 E CA 1.023 57.417 56.400 -0.010 0.000 0.806 172 E CB -0.121 29.575 29.700 -0.006 0.000 0.750 172 E HN 0.519 nan 8.360 nan 0.000 0.458 173 D N 0.003 120.429 120.400 0.045 0.000 2.104 173 D HA -0.195 4.433 4.640 -0.019 0.000 0.194 173 D C 1.362 177.728 176.300 0.109 0.000 0.994 173 D CA 0.849 54.887 54.000 0.063 0.000 0.830 173 D CB -0.453 40.394 40.800 0.077 0.000 0.959 173 D HN 0.290 nan 8.370 nan 0.000 0.452 174 W N 1.782 123.064 121.300 -0.029 0.000 2.335 174 W HA -0.173 4.477 4.660 -0.017 0.000 0.311 174 W C 2.309 178.887 176.519 0.099 0.000 1.213 174 W CA 2.444 59.823 57.345 0.056 0.000 1.274 174 W CB -0.333 29.167 29.460 0.068 0.000 1.148 174 W HN -0.037 nan 8.180 nan 0.000 0.498 175 A N 0.120 123.010 122.820 0.117 0.000 2.015 175 A HA -0.193 4.115 4.320 -0.019 0.000 0.219 175 A C 2.073 179.572 177.584 -0.141 0.000 1.163 175 A CA 2.233 54.227 52.037 -0.071 0.000 0.646 175 A CB -1.467 17.575 19.000 0.070 0.000 0.806 175 A HN 0.432 nan 8.150 nan 0.000 0.448 176 S N -0.069 115.573 115.700 -0.098 0.000 2.442 176 S HA -0.126 4.332 4.470 -0.019 0.000 0.236 176 S C 1.505 175.994 174.600 -0.184 0.000 1.007 176 S CA 1.467 59.604 58.200 -0.105 0.000 0.965 176 S CB -0.294 62.868 63.200 -0.063 0.000 0.773 176 S HN 0.624 nan 8.310 nan 0.000 0.504 177 K N 0.068 120.287 120.400 -0.302 0.000 2.404 177 K HA 0.174 4.482 4.320 -0.019 0.000 0.194 177 K C 0.134 176.266 176.600 -0.780 0.000 1.023 177 K CA 0.251 56.245 56.287 -0.487 0.000 1.094 177 K CB 0.172 32.356 32.500 -0.525 0.000 0.841 177 K HN 0.512 nan 8.250 nan 0.000 0.523 178 H N 0.285 119.107 119.070 -0.414 0.000 2.674 178 H HA 0.156 4.700 4.556 -0.019 0.000 0.235 178 H C 0.364 175.525 175.328 -0.278 0.000 1.330 178 H CA -0.147 55.650 56.048 -0.418 0.000 1.052 178 H CB 0.781 30.101 29.762 -0.737 0.000 1.954 178 H HN 0.063 nan 8.280 nan 0.000 0.566 179 Q N 0.142 119.863 119.800 -0.131 0.000 2.472 179 Q HA 0.025 4.353 4.340 -0.019 0.000 0.208 179 Q C 2.034 177.996 176.000 -0.063 0.000 0.958 179 Q CA 0.369 56.123 55.803 -0.082 0.000 0.932 179 Q CB 0.118 28.812 28.738 -0.074 0.000 1.007 179 Q HN 0.579 nan 8.270 nan 0.000 0.508 180 G N 0.101 108.859 108.800 -0.070 0.000 2.509 180 G HA2 -0.094 3.854 3.960 -0.019 0.000 0.218 180 G HA3 -0.094 3.854 3.960 -0.019 0.000 0.218 180 G C 0.555 175.418 174.900 -0.061 0.000 1.124 180 G CA -0.042 45.025 45.100 -0.055 0.000 0.776 180 G HN 0.144 nan 8.290 nan 0.000 0.547 181 L N 0.982 122.152 121.223 -0.088 0.000 2.410 181 L HA 0.272 4.600 4.340 -0.019 0.000 0.273 181 L C 0.363 177.210 176.870 -0.038 0.000 1.144 181 L CA -1.060 53.709 54.840 -0.118 0.000 0.863 181 L CB 1.047 42.999 42.059 -0.177 0.000 1.140 181 L HN 0.191 nan 8.230 nan 0.000 0.463 182 E N 2.591 122.783 120.200 -0.014 0.000 2.328 182 E HA 0.371 4.709 4.350 -0.019 0.000 0.265 182 E C 1.046 177.687 176.600 0.069 0.000 1.057 182 E CA 0.775 57.190 56.400 0.024 0.000 0.916 182 E CB 0.086 29.805 29.700 0.031 0.000 0.993 182 E HN 0.748 nan 8.360 nan 0.000 0.446 183 G N 4.024 112.868 108.800 0.072 0.000 2.176 183 G HA2 -0.303 3.645 3.960 -0.019 0.000 0.252 183 G HA3 -0.303 3.645 3.960 -0.019 0.000 0.252 183 G C -0.036 175.000 174.900 0.226 0.000 1.024 183 G CA 0.160 45.341 45.100 0.135 0.000 0.755 183 G HN 0.590 nan 8.290 nan 0.000 0.507 184 L N 0.646 121.949 121.223 0.133 0.000 2.540 184 L HA 0.571 4.899 4.340 -0.019 0.000 0.276 184 L C 0.470 177.414 176.870 0.125 0.000 1.212 184 L CA 0.898 55.812 54.840 0.122 0.000 0.893 184 L CB 0.480 42.578 42.059 0.064 0.000 1.138 184 L HN 1.187 nan 8.230 nan 0.000 0.491 185 A N 5.935 128.811 122.820 0.092 0.000 2.549 185 A HA 0.741 5.050 4.320 -0.019 0.000 0.297 185 A C -1.357 176.225 177.584 -0.003 0.000 1.061 185 A CA -0.660 51.404 52.037 0.045 0.000 0.690 185 A CB 1.143 20.166 19.000 0.038 0.000 1.287 185 A HN 0.477 nan 8.150 nan 0.000 0.402 186 I N 2.450 123.019 120.570 -0.000 0.000 2.377 186 I HA 0.575 4.733 4.170 -0.019 0.000 0.293 186 I C 0.138 176.246 176.117 -0.016 0.000 0.987 186 I CA -0.530 60.758 61.300 -0.020 0.000 1.185 186 I CB 1.003 38.978 38.000 -0.042 0.000 1.341 186 I HN 0.652 nan 8.210 nan 0.000 0.455 187 V N 2.823 122.731 119.914 -0.011 0.000 3.102 187 V HA 0.771 4.880 4.120 -0.019 0.000 0.312 187 V C 0.163 176.290 176.094 0.055 0.000 1.135 187 V CA -0.855 61.454 62.300 0.014 0.000 1.022 187 V CB 1.600 33.418 31.823 -0.008 0.000 1.056 187 V HN 0.813 nan 8.190 nan 0.000 0.436 188 S N 0.889 116.639 115.700 0.083 0.000 2.600 188 S HA 0.260 4.718 4.470 -0.019 0.000 0.265 188 S C 1.033 175.708 174.600 0.124 0.000 1.325 188 S CA 0.358 58.631 58.200 0.123 0.000 1.002 188 S CB 1.388 64.689 63.200 0.168 0.000 0.921 188 S HN 1.610 nan 8.310 nan 0.000 0.554 189 V N 1.793 121.772 119.914 0.108 0.000 2.490 189 V HA -0.170 3.938 4.120 -0.019 0.000 0.250 189 V C 2.320 178.427 176.094 0.021 0.000 1.061 189 V CA 1.923 64.264 62.300 0.069 0.000 1.064 189 V CB -1.232 30.608 31.823 0.028 0.000 0.670 189 V HN 0.953 nan 8.190 nan 0.000 0.461 190 H N 0.110 119.253 119.070 0.122 0.000 2.353 190 H HA -0.142 4.403 4.556 -0.019 0.000 0.300 190 H C 2.308 177.738 175.328 0.169 0.000 1.090 190 H CA 2.053 58.186 56.048 0.142 0.000 1.327 190 H CB -0.089 29.726 29.762 0.089 0.000 1.383 190 H HN 0.594 nan 8.280 nan 0.000 0.508 191 E N 0.551 120.888 120.200 0.228 0.000 2.106 191 E HA -0.078 4.260 4.350 -0.019 0.000 0.192 191 E C 2.408 179.078 176.600 0.117 0.000 0.984 191 E CA 0.713 57.204 56.400 0.151 0.000 0.806 191 E CB 0.046 29.808 29.700 0.102 0.000 0.750 191 E HN 0.387 nan 8.360 nan 0.000 0.458 192 A N 0.698 123.583 122.820 0.109 0.000 1.929 192 A HA -0.140 4.169 4.320 -0.019 0.000 0.216 192 A C 1.902 179.548 177.584 0.104 0.000 1.176 192 A CA 0.704 52.780 52.037 0.064 0.000 0.628 192 A CB -0.540 18.479 19.000 0.033 0.000 0.816 192 A HN 0.319 nan 8.150 nan 0.000 0.444 193 F N 1.242 121.211 119.950 0.032 0.000 2.186 193 F HA 0.019 4.535 4.527 -0.019 0.000 0.299 193 F C 2.242 178.083 175.800 0.068 0.000 1.090 193 F CA 1.311 59.337 58.000 0.043 0.000 1.307 193 F CB -0.586 38.436 39.000 0.037 0.000 1.019 193 F HN 0.200 nan 8.300 nan 0.000 0.489 194 G N 0.663 109.512 108.800 0.081 0.000 2.422 194 G HA2 -0.256 3.693 3.960 -0.019 0.000 0.218 194 G HA3 -0.256 3.693 3.960 -0.019 0.000 0.218 194 G C 1.793 176.677 174.900 -0.026 0.000 1.146 194 G CA 0.845 45.950 45.100 0.008 0.000 0.769 194 G HN 0.490 nan 8.290 nan 0.000 0.547 195 L N 0.650 121.878 121.223 0.009 0.000 2.017 195 L HA 0.046 4.374 4.340 -0.019 0.000 0.208 195 L C 2.894 179.781 176.870 0.029 0.000 1.073 195 L CA 1.767 56.630 54.840 0.038 0.000 0.745 195 L CB -0.624 41.456 42.059 0.035 0.000 0.894 195 L HN 0.264 nan 8.230 nan 0.000 0.432 196 G N -1.027 107.737 108.800 -0.060 0.000 2.440 196 G HA2 -0.303 3.645 3.960 -0.019 0.000 0.218 196 G HA3 -0.303 3.645 3.960 -0.019 0.000 0.218 196 G C 1.393 176.262 174.900 -0.052 0.000 1.154 196 G CA 0.816 45.876 45.100 -0.066 0.000 0.767 196 G HN 0.523 nan 8.290 nan 0.000 0.552 197 Q N -0.278 119.387 119.800 -0.226 0.000 2.119 197 Q HA -0.066 4.262 4.340 -0.019 0.000 0.201 197 Q C 2.532 178.515 176.000 -0.028 0.000 0.972 197 Q CA 1.054 56.751 55.803 -0.176 0.000 0.847 197 Q CB -0.039 28.554 28.738 -0.243 0.000 0.903 197 Q HN 0.408 nan 8.270 nan 0.000 0.433 198 E N 0.246 120.468 120.200 0.037 0.000 2.072 198 E HA -0.143 4.195 4.350 -0.019 0.000 0.190 198 E C 1.719 178.453 176.600 0.223 0.000 0.982 198 E CA 0.596 57.067 56.400 0.118 0.000 0.803 198 E CB -0.252 29.545 29.700 0.161 0.000 0.755 198 E HN 0.292 nan 8.360 nan 0.000 0.453 199 F N 3.060 123.057 119.950 0.080 0.000 2.065 199 F HA -0.250 4.265 4.527 -0.020 0.000 0.298 199 F C 1.861 177.703 175.800 0.071 0.000 1.112 199 F CA 1.616 59.664 58.000 0.079 0.000 1.212 199 F CB -0.309 38.706 39.000 0.025 0.000 0.975 199 F HN -0.045 nan 8.300 nan 0.000 0.476 200 N N 0.608 119.329 118.700 0.034 0.000 2.104 200 N HA -0.224 4.505 4.740 -0.019 0.000 0.190 200 N C 2.084 177.505 175.510 -0.148 0.000 1.024 200 N CA 1.532 54.527 53.050 -0.092 0.000 0.853 200 N CB -0.625 37.886 38.487 0.040 0.000 1.008 200 N HN 0.391 nan 8.380 nan 0.000 0.424 201 R N -0.024 120.410 120.500 -0.110 0.000 2.081 201 R HA -0.107 4.221 4.340 -0.019 0.000 0.235 201 R C 1.780 177.948 176.300 -0.219 0.000 1.131 201 R CA 1.513 57.516 56.100 -0.161 0.000 0.960 201 R CB -0.167 30.019 30.300 -0.189 0.000 0.856 201 R HN 0.409 nan 8.270 nan 0.000 0.436 202 H N -0.431 118.546 119.070 -0.155 0.000 2.395 202 H HA -0.093 4.451 4.556 -0.019 0.000 0.299 202 H C 1.775 176.969 175.328 -0.223 0.000 1.070 202 H CA 1.331 57.284 56.048 -0.158 0.000 1.356 202 H CB 0.039 29.720 29.762 -0.136 0.000 1.401 202 H HN 0.115 nan 8.280 nan 0.000 0.524 203 L N 0.670 121.730 121.223 -0.272 0.000 2.013 203 L HA -0.189 4.139 4.340 -0.019 0.000 0.212 203 L C 1.748 178.524 176.870 -0.156 0.000 1.073 203 L CA 1.605 56.250 54.840 -0.325 0.000 0.753 203 L CB -0.585 41.146 42.059 -0.548 0.000 0.890 203 L HN 0.282 nan 8.230 nan 0.000 0.432 204 L N -1.175 119.968 121.223 -0.133 0.000 2.131 204 L HA -0.231 4.097 4.340 -0.019 0.000 0.210 204 L C 2.565 179.400 176.870 -0.059 0.000 1.092 204 L CA 1.206 55.997 54.840 -0.081 0.000 0.759 204 L CB -0.683 41.333 42.059 -0.072 0.000 0.903 204 L HN 0.423 nan 8.230 nan 0.000 0.435 205 Q N -0.446 119.317 119.800 -0.062 0.000 2.224 205 Q HA -0.157 4.171 4.340 -0.019 0.000 0.203 205 Q C 2.123 178.113 176.000 -0.017 0.000 0.970 205 Q CA 1.892 57.673 55.803 -0.036 0.000 0.865 205 Q CB -0.055 28.665 28.738 -0.029 0.000 0.922 205 Q HN 0.610 nan 8.270 nan 0.000 0.445 206 T N -2.705 111.836 114.554 -0.021 0.000 3.129 206 T HA 0.190 4.529 4.350 -0.019 0.000 0.251 206 T C 0.678 175.380 174.700 0.004 0.000 1.117 206 T CA -0.145 61.952 62.100 -0.006 0.000 1.034 206 T CB 0.111 68.974 68.868 -0.009 0.000 0.968 206 T HN -0.025 nan 8.240 nan 0.000 0.526 207 M N 2.958 122.556 119.600 -0.004 0.000 2.235 207 M HA 0.384 4.852 4.480 -0.019 0.000 0.351 207 M C 0.721 177.033 176.300 0.020 0.000 1.178 207 M CA -0.660 54.647 55.300 0.012 0.000 1.143 207 M CB 1.435 34.032 32.600 -0.006 0.000 1.530 207 M HN 0.336 nan 8.290 nan 0.000 0.461 208 S N 0.000 115.726 115.700 0.044 0.000 2.498 208 S HA 0.000 4.458 4.470 -0.019 0.000 0.327 208 S CA 0.000 58.227 58.200 0.044 0.000 1.107 208 S CB 0.000 63.241 63.200 0.068 0.000 0.593 208 S HN 0.000 nan 8.310 nan 0.000 0.517