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 2efq_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDEIDLRILK ILQYNAKYSL DEIAREIRIP KSTLSYRIKK LEKDGVIKGY DATA SEQUENCE YAYINPASLN LDYIVITSVK AKYGKNYHVE LGNKLAQIPG VWGVYFVLGD DATA SEQUENCE NDFIVMARYK TREEFMEKFL ERVMSIPEVE RTSAQVVVKI IKESPNIVIF 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 0.000 176.295 176.300 -0.008 0.000 1.140 1 M CA 0.000 55.293 55.300 -0.012 0.000 0.988 1 M CB 0.000 32.588 32.600 -0.020 0.000 1.302 2 D N 0.687 121.084 120.400 -0.005 0.000 2.525 2 D HA 0.396 5.038 4.640 0.003 0.000 0.249 2 D C 0.483 176.777 176.300 -0.009 0.000 1.072 2 D CA -0.480 53.518 54.000 -0.004 0.000 1.067 2 D CB 0.797 41.600 40.800 0.005 0.000 1.282 2 D HN 0.395 nan 8.370 nan 0.000 0.587 3 E N -0.349 119.846 120.200 -0.008 0.000 2.209 3 E HA -0.098 4.253 4.350 0.003 0.000 0.196 3 E C 1.934 178.529 176.600 -0.008 0.000 0.993 3 E CA 0.581 56.974 56.400 -0.012 0.000 0.819 3 E CB -0.080 29.613 29.700 -0.011 0.000 0.745 3 E HN 0.466 nan 8.360 nan 0.000 0.477 4 I N 1.622 122.192 120.570 -0.001 0.000 2.226 4 I HA -0.244 3.928 4.170 0.003 0.000 0.245 4 I C 1.751 177.869 176.117 0.001 0.000 1.100 4 I CA 1.207 62.509 61.300 0.003 0.000 1.374 4 I CB -1.001 37.007 38.000 0.012 0.000 1.057 4 I HN 0.050 nan 8.210 nan 0.000 0.413 5 D N 0.860 121.258 120.400 -0.003 0.000 2.117 5 D HA -0.155 4.486 4.640 0.003 0.000 0.197 5 D C 2.450 178.744 176.300 -0.011 0.000 0.987 5 D CA 0.996 54.991 54.000 -0.009 0.000 0.829 5 D CB -0.196 40.593 40.800 -0.017 0.000 0.961 5 D HN 0.294 nan 8.370 nan 0.000 0.460 6 L N 0.783 121.996 121.223 -0.017 0.000 2.042 6 L HA -0.165 4.176 4.340 0.003 0.000 0.210 6 L C 2.655 179.520 176.870 -0.008 0.000 1.076 6 L CA 1.083 55.910 54.840 -0.023 0.000 0.749 6 L CB -0.294 41.743 42.059 -0.036 0.000 0.893 6 L HN -0.002 nan 8.230 nan 0.000 0.432 7 R N 0.068 120.567 120.500 -0.002 0.000 2.096 7 R HA -0.114 4.228 4.340 0.003 0.000 0.235 7 R C 2.146 178.459 176.300 0.022 0.000 1.127 7 R CA 1.304 57.408 56.100 0.007 0.000 0.968 7 R CB -0.469 29.831 30.300 0.000 0.000 0.861 7 R HN 0.425 nan 8.270 nan 0.000 0.440 8 I N 0.955 121.537 120.570 0.020 0.000 2.163 8 I HA -0.257 3.915 4.170 0.003 0.000 0.240 8 I C 2.414 178.562 176.117 0.051 0.000 1.081 8 I CA 1.203 62.525 61.300 0.035 0.000 1.353 8 I CB -0.370 37.645 38.000 0.025 0.000 1.054 8 I HN 0.060 nan 8.210 nan 0.000 0.407 9 L N 0.712 121.951 121.223 0.027 0.000 2.083 9 L HA -0.224 4.118 4.340 0.003 0.000 0.209 9 L C 2.575 179.469 176.870 0.041 0.000 1.083 9 L CA 1.398 56.249 54.840 0.018 0.000 0.752 9 L CB -0.573 41.476 42.059 -0.017 0.000 0.899 9 L HN 0.241 nan 8.230 nan 0.000 0.433 10 K N 0.451 120.884 120.400 0.056 0.000 2.280 10 K HA -0.127 4.195 4.320 0.003 0.000 0.202 10 K C 1.889 178.627 176.600 0.230 0.000 1.047 10 K CA 0.983 57.337 56.287 0.112 0.000 0.942 10 K CB 0.105 32.657 32.500 0.087 0.000 0.739 10 K HN 0.301 nan 8.250 nan 0.000 0.457 11 I N 0.062 120.745 120.570 0.188 0.000 2.628 11 I HA -0.156 4.016 4.170 0.003 0.000 0.255 11 I C 1.775 178.066 176.117 0.291 0.000 1.119 11 I CA 0.353 61.812 61.300 0.265 0.000 1.448 11 I CB 0.065 38.176 38.000 0.185 0.000 1.133 11 I HN 0.071 nan 8.210 nan 0.000 0.438 12 L N 0.990 122.328 121.223 0.192 0.000 2.191 12 L HA -0.206 4.135 4.340 0.003 0.000 0.212 12 L C 2.635 179.555 176.870 0.083 0.000 1.103 12 L CA 1.240 56.175 54.840 0.158 0.000 0.769 12 L CB -0.675 41.472 42.059 0.146 0.000 0.908 12 L HN 0.449 nan 8.230 nan 0.000 0.438 13 Q N -1.009 118.804 119.800 0.022 0.000 2.364 13 Q HA -0.205 4.137 4.340 0.003 0.000 0.207 13 Q C 1.654 177.525 176.000 -0.215 0.000 0.970 13 Q CA 1.531 57.260 55.803 -0.124 0.000 0.888 13 Q CB -0.210 28.416 28.738 -0.187 0.000 0.951 13 Q HN 0.437 nan 8.270 nan 0.000 0.469 14 Y N 0.366 120.668 120.300 0.003 0.000 2.314 14 Y HA 0.225 4.777 4.550 0.003 0.000 0.294 14 Y C 0.686 176.555 175.900 -0.051 0.000 1.139 14 Y CA 0.412 58.504 58.100 -0.014 0.000 1.162 14 Y CB 0.706 39.186 38.460 0.034 0.000 1.121 14 Y HN 0.134 nan 8.280 nan 0.000 0.529 15 N N -0.478 118.290 118.700 0.114 0.000 2.571 15 N HA 0.307 5.049 4.740 0.003 0.000 0.286 15 N C -0.536 174.915 175.510 -0.098 0.000 1.138 15 N CA 0.235 53.208 53.050 -0.129 0.000 0.859 15 N CB 1.627 39.797 38.487 -0.529 0.000 1.414 15 N HN 0.137 nan 8.380 nan 0.000 0.529 16 A N 2.710 125.518 122.820 -0.020 0.000 2.251 16 A HA 0.134 4.456 4.320 0.003 0.000 0.209 16 A C 1.160 178.714 177.584 -0.050 0.000 1.187 16 A CA 0.463 52.528 52.037 0.046 0.000 0.823 16 A CB 0.091 19.201 19.000 0.184 0.000 0.846 16 A HN 0.401 nan 8.150 nan 0.000 0.486 17 K N -0.256 120.066 120.400 -0.130 0.000 2.570 17 K HA 0.300 4.622 4.320 0.003 0.000 0.210 17 K C -0.987 175.558 176.600 -0.092 0.000 1.048 17 K CA -0.247 55.970 56.287 -0.116 0.000 1.167 17 K CB -0.481 31.952 32.500 -0.111 0.000 0.892 17 K HN 0.421 nan 8.250 nan 0.000 0.480 18 Y N -0.180 120.122 120.300 0.004 0.000 2.326 18 Y HA 0.225 4.777 4.550 0.003 0.000 0.324 18 Y C 1.088 176.982 175.900 -0.009 0.000 1.291 18 Y CA -1.318 56.784 58.100 0.003 0.000 1.348 18 Y CB 0.870 39.337 38.460 0.012 0.000 1.294 18 Y HN 0.000 nan 8.280 nan 0.000 0.525 19 S N 1.154 116.966 115.700 0.188 0.000 2.601 19 S HA 0.264 4.736 4.470 0.003 0.000 0.271 19 S C 0.944 175.582 174.600 0.064 0.000 1.305 19 S CA -0.740 57.511 58.200 0.084 0.000 1.022 19 S CB 0.561 63.795 63.200 0.056 0.000 0.940 19 S HN 0.695 nan 8.310 nan 0.000 0.525 20 L N 0.682 121.927 121.223 0.037 0.000 2.079 20 L HA -0.137 4.205 4.340 0.003 0.000 0.210 20 L C 2.067 178.944 176.870 0.012 0.000 1.081 20 L CA 1.428 56.284 54.840 0.026 0.000 0.752 20 L CB -0.747 41.324 42.059 0.019 0.000 0.896 20 L HN 0.717 nan 8.230 nan 0.000 0.433 21 D N 0.023 120.428 120.400 0.009 0.000 2.117 21 D HA -0.214 4.427 4.640 0.003 0.000 0.197 21 D C 1.993 178.281 176.300 -0.020 0.000 0.987 21 D CA 1.276 55.275 54.000 -0.002 0.000 0.829 21 D CB -0.008 40.793 40.800 0.001 0.000 0.961 21 D HN 0.447 nan 8.370 nan 0.000 0.460 22 E N 0.177 120.362 120.200 -0.026 0.000 2.106 22 E HA -0.077 4.275 4.350 0.003 0.000 0.192 22 E C 2.367 178.890 176.600 -0.128 0.000 0.984 22 E CA 0.300 56.653 56.400 -0.078 0.000 0.806 22 E CB 0.109 29.756 29.700 -0.088 0.000 0.750 22 E HN 0.270 nan 8.360 nan 0.000 0.458 23 I N 0.589 121.102 120.570 -0.096 0.000 2.353 23 I HA -0.204 3.968 4.170 0.003 0.000 0.248 23 I C 2.510 178.593 176.117 -0.056 0.000 1.119 23 I CA 0.723 61.967 61.300 -0.094 0.000 1.417 23 I CB -0.280 37.707 38.000 -0.021 0.000 1.078 23 I HN 0.086 nan 8.210 nan 0.000 0.421 24 A N 1.093 123.894 122.820 -0.031 0.000 1.883 24 A HA -0.260 4.062 4.320 0.003 0.000 0.217 24 A C 2.455 180.022 177.584 -0.028 0.000 1.186 24 A CA 1.887 53.913 52.037 -0.018 0.000 0.624 24 A CB -0.692 18.304 19.000 -0.007 0.000 0.822 24 A HN 0.367 nan 8.150 nan 0.000 0.444 25 R N -0.488 119.989 120.500 -0.039 0.000 2.152 25 R HA -0.119 4.223 4.340 0.003 0.000 0.232 25 R C 2.037 178.307 176.300 -0.050 0.000 1.117 25 R CA 1.578 57.653 56.100 -0.040 0.000 0.981 25 R CB -0.178 30.096 30.300 -0.043 0.000 0.870 25 R HN 0.723 nan 8.270 nan 0.000 0.451 26 E N 0.415 120.574 120.200 -0.070 0.000 2.086 26 E HA -0.103 4.248 4.350 0.003 0.000 0.190 26 E C 1.761 178.331 176.600 -0.051 0.000 0.975 26 E CA 1.201 57.555 56.400 -0.076 0.000 0.813 26 E CB 0.070 29.699 29.700 -0.119 0.000 0.768 26 E HN 0.567 nan 8.360 nan 0.000 0.457 27 I N -2.431 118.115 120.570 -0.040 0.000 3.883 27 I HA 0.266 4.438 4.170 0.003 0.000 0.326 27 I C -0.445 175.663 176.117 -0.016 0.000 1.283 27 I CA -0.325 60.960 61.300 -0.024 0.000 1.161 27 I CB 0.330 38.321 38.000 -0.015 0.000 1.012 27 I HN -0.126 nan 8.210 nan 0.000 0.421 28 R N 2.227 122.716 120.500 -0.018 0.000 3.152 28 R HA -0.084 4.258 4.340 0.003 0.000 0.252 28 R C -0.776 175.521 176.300 -0.005 0.000 0.930 28 R CA 1.199 57.291 56.100 -0.012 0.000 0.642 28 R CB -2.346 27.947 30.300 -0.012 0.000 1.205 28 R HN 0.898 nan 8.270 nan 0.000 0.452 29 I N -4.634 115.936 120.570 -0.001 0.000 3.006 29 I HA 0.760 4.932 4.170 0.003 0.000 0.306 29 I C -2.390 173.733 176.117 0.010 0.000 1.250 29 I CA -3.178 58.126 61.300 0.007 0.000 0.996 29 I CB 2.693 40.703 38.000 0.016 0.000 1.261 29 I HN -0.215 nan 8.210 nan 0.000 0.442 30 P HA 0.091 nan 4.420 nan 0.000 0.266 30 P C 0.146 177.460 177.300 0.023 0.000 1.195 30 P CA -0.228 62.880 63.100 0.014 0.000 0.768 30 P CB 0.729 32.437 31.700 0.013 0.000 0.838 31 K N 2.006 122.417 120.400 0.019 0.000 2.147 31 K HA -0.154 4.168 4.320 0.003 0.000 0.205 31 K C 1.737 178.360 176.600 0.038 0.000 1.049 31 K CA 1.884 58.186 56.287 0.024 0.000 0.936 31 K CB -0.183 32.327 32.500 0.017 0.000 0.722 31 K HN 0.559 nan 8.250 nan 0.000 0.446 32 S N -0.575 115.147 115.700 0.038 0.000 2.383 32 S HA -0.104 4.368 4.470 0.003 0.000 0.227 32 S C 1.874 176.528 174.600 0.091 0.000 1.026 32 S CA 1.570 59.801 58.200 0.051 0.000 0.981 32 S CB -0.466 62.751 63.200 0.028 0.000 0.818 32 S HN 0.260 nan 8.310 nan 0.000 0.472 33 T N 3.110 117.712 114.554 0.080 0.000 2.770 33 T HA 0.071 4.423 4.350 0.003 0.000 0.263 33 T C 1.723 176.511 174.700 0.147 0.000 1.039 33 T CA 1.198 63.374 62.100 0.126 0.000 1.142 33 T CB -0.646 68.269 68.868 0.078 0.000 0.868 33 T HN 0.322 nan 8.240 nan 0.000 0.435 34 L N 1.569 122.843 121.223 0.084 0.000 1.990 34 L HA -0.064 4.277 4.340 0.003 0.000 0.213 34 L C 2.546 179.451 176.870 0.058 0.000 1.072 34 L CA 2.178 57.054 54.840 0.059 0.000 0.755 34 L CB -1.316 40.766 42.059 0.038 0.000 0.889 34 L HN 0.217 nan 8.230 nan 0.000 0.432 35 S N -1.911 113.829 115.700 0.067 0.000 2.383 35 S HA -0.292 4.180 4.470 0.003 0.000 0.229 35 S C 2.075 176.717 174.600 0.071 0.000 1.030 35 S CA 1.498 59.734 58.200 0.060 0.000 1.002 35 S CB -0.735 62.502 63.200 0.062 0.000 0.829 35 S HN 0.686 nan 8.310 nan 0.000 0.467 36 Y N 1.933 122.242 120.300 0.015 0.000 2.163 36 Y HA -0.003 4.549 4.550 0.003 0.000 0.288 36 Y C 2.300 178.211 175.900 0.018 0.000 1.136 36 Y CA 1.839 59.947 58.100 0.015 0.000 1.147 36 Y CB -0.571 37.895 38.460 0.010 0.000 0.987 36 Y HN 0.176 nan 8.280 nan 0.000 0.509 37 R N 0.071 120.442 120.500 -0.216 0.000 2.105 37 R HA -0.146 4.196 4.340 0.003 0.000 0.239 37 R C 2.342 178.523 176.300 -0.198 0.000 1.135 37 R CA 2.013 57.957 56.100 -0.260 0.000 0.967 37 R CB -0.461 29.812 30.300 -0.045 0.000 0.861 37 R HN 0.420 nan 8.270 nan 0.000 0.442 38 I N 0.872 121.383 120.570 -0.097 0.000 2.202 38 I HA -0.284 3.888 4.170 0.003 0.000 0.242 38 I C 2.169 178.251 176.117 -0.057 0.000 1.091 38 I CA 1.372 62.650 61.300 -0.037 0.000 1.368 38 I CB -0.212 37.803 38.000 0.025 0.000 1.058 38 I HN 0.134 nan 8.210 nan 0.000 0.410 39 K N 1.212 121.558 120.400 -0.090 0.000 2.063 39 K HA -0.249 4.073 4.320 0.003 0.000 0.208 39 K C 2.093 178.620 176.600 -0.122 0.000 1.048 39 K CA 1.997 58.238 56.287 -0.076 0.000 0.928 39 K CB -0.209 32.256 32.500 -0.059 0.000 0.713 39 K HN 0.433 nan 8.250 nan 0.000 0.442 40 K N 0.948 121.196 120.400 -0.253 0.000 2.167 40 K HA -0.050 4.272 4.320 0.003 0.000 0.203 40 K C 2.005 178.527 176.600 -0.131 0.000 1.052 40 K CA 0.851 57.008 56.287 -0.216 0.000 0.956 40 K CB -0.236 32.050 32.500 -0.358 0.000 0.735 40 K HN -0.003 nan 8.250 nan 0.000 0.451 41 L N 1.455 122.604 121.223 -0.123 0.000 2.079 41 L HA -0.164 4.177 4.340 0.003 0.000 0.210 41 L C 2.339 179.169 176.870 -0.066 0.000 1.081 41 L CA 1.613 56.404 54.840 -0.081 0.000 0.752 41 L CB -0.404 41.614 42.059 -0.068 0.000 0.896 41 L HN 0.341 nan 8.230 nan 0.000 0.433 42 E N -0.296 119.872 120.200 -0.053 0.000 2.047 42 E HA -0.193 4.159 4.350 0.003 0.000 0.191 42 E C 2.140 178.720 176.600 -0.033 0.000 0.987 42 E CA 0.795 57.172 56.400 -0.039 0.000 0.799 42 E CB 0.051 29.757 29.700 0.010 0.000 0.752 42 E HN 0.260 nan 8.360 nan 0.000 0.449 43 K N 1.086 121.466 120.400 -0.033 0.000 2.057 43 K HA -0.120 4.201 4.320 0.003 0.000 0.207 43 K C 1.372 177.959 176.600 -0.022 0.000 1.049 43 K CA 1.136 57.410 56.287 -0.023 0.000 0.931 43 K CB -0.435 32.051 32.500 -0.023 0.000 0.714 43 K HN 0.101 nan 8.250 nan 0.000 0.440 44 D N -0.376 120.005 120.400 -0.033 0.000 2.363 44 D HA 0.073 4.715 4.640 0.003 0.000 0.226 44 D C 0.877 177.161 176.300 -0.027 0.000 1.020 44 D CA 0.808 54.792 54.000 -0.026 0.000 0.892 44 D CB -0.016 40.766 40.800 -0.030 0.000 0.900 44 D HN 0.376 nan 8.370 nan 0.000 0.531 45 G N 0.287 109.067 108.800 -0.033 0.000 2.155 45 G HA2 -0.348 3.614 3.960 0.003 0.000 0.257 45 G HA3 -0.348 3.614 3.960 0.003 0.000 0.257 45 G C 1.277 176.147 174.900 -0.049 0.000 0.983 45 G CA 0.546 45.624 45.100 -0.037 0.000 0.676 45 G HN 0.345 nan 8.290 nan 0.000 0.528 46 V N 0.091 119.971 119.914 -0.057 0.000 2.379 46 V HA 0.118 4.240 4.120 0.003 0.000 0.245 46 V C 1.719 177.755 176.094 -0.098 0.000 1.044 46 V CA 1.739 64.001 62.300 -0.063 0.000 1.036 46 V CB -0.113 31.675 31.823 -0.058 0.000 0.664 46 V HN 0.498 nan 8.190 nan 0.000 0.453 47 I N 0.597 121.093 120.570 -0.124 0.000 2.307 47 I HA 0.198 4.370 4.170 0.003 0.000 0.289 47 I C 0.994 176.980 176.117 -0.218 0.000 1.021 47 I CA -0.009 61.162 61.300 -0.215 0.000 1.224 47 I CB 1.188 39.047 38.000 -0.236 0.000 1.376 47 I HN 0.081 nan 8.210 nan 0.000 0.470 48 K N 4.146 124.406 120.400 -0.233 0.000 2.400 48 K HA 0.256 4.578 4.320 0.003 0.000 0.194 48 K C 0.737 177.217 176.600 -0.200 0.000 1.033 48 K CA 0.013 56.204 56.287 -0.160 0.000 1.021 48 K CB 0.526 32.974 32.500 -0.087 0.000 0.808 48 K HN 0.888 nan 8.250 nan 0.000 0.505 49 G N -0.389 108.147 108.800 -0.440 0.000 2.324 49 G HA2 0.185 4.147 3.960 0.003 0.000 0.293 49 G HA3 0.185 4.147 3.960 0.003 0.000 0.293 49 G C -2.151 172.235 174.900 -0.856 0.000 1.297 49 G CA -0.983 43.854 45.100 -0.439 0.000 0.853 49 G HN 0.011 nan 8.290 nan 0.000 0.535 50 Y N -0.128 120.054 120.300 -0.197 0.000 2.361 50 Y HA 0.697 5.249 4.550 0.003 0.000 0.337 50 Y C -0.220 175.731 175.900 0.085 0.000 0.965 50 Y CA -0.667 57.335 58.100 -0.164 0.000 1.091 50 Y CB 1.973 40.404 38.460 -0.048 0.000 1.182 50 Y HN 0.561 nan 8.280 nan 0.000 0.450 51 Y N 0.681 121.052 120.300 0.119 0.000 2.562 51 Y HA 0.799 5.350 4.550 0.003 0.000 0.343 51 Y C -0.090 175.860 175.900 0.083 0.000 1.025 51 Y CA -1.936 56.210 58.100 0.077 0.000 1.082 51 Y CB 1.866 40.351 38.460 0.041 0.000 1.264 51 Y HN 0.613 nan 8.280 nan 0.000 0.478 52 A N 1.308 124.268 122.820 0.233 0.000 2.301 52 A HA 0.307 4.629 4.320 0.003 0.000 0.298 52 A C -1.653 176.029 177.584 0.163 0.000 1.185 52 A CA -0.382 51.743 52.037 0.146 0.000 0.830 52 A CB -0.013 19.030 19.000 0.070 0.000 1.112 52 A HN 0.640 nan 8.150 nan 0.000 0.508 53 Y N 4.100 124.420 120.300 0.034 0.000 2.504 53 Y HA 0.507 5.058 4.550 0.002 0.000 0.351 53 Y C -0.451 175.439 175.900 -0.017 0.000 0.988 53 Y CA -0.991 57.112 58.100 0.005 0.000 1.239 53 Y CB 0.011 38.469 38.460 -0.002 0.000 1.128 53 Y HN 0.504 nan 8.280 nan 0.000 0.525 54 I N 5.902 126.205 120.570 -0.445 0.000 2.353 54 I HA 0.139 4.311 4.170 0.003 0.000 0.293 54 I C -0.061 175.671 176.117 -0.641 0.000 0.992 54 I CA -0.869 60.161 61.300 -0.450 0.000 1.268 54 I CB 1.077 38.943 38.000 -0.224 0.000 1.387 54 I HN 0.587 nan 8.210 nan 0.000 0.478 55 N N 8.219 126.611 118.700 -0.514 0.000 2.431 55 N HA 0.115 4.857 4.740 0.003 0.000 0.265 55 N C -1.875 173.504 175.510 -0.218 0.000 1.184 55 N CA -1.227 51.599 53.050 -0.373 0.000 0.943 55 N CB 0.955 39.308 38.487 -0.223 0.000 1.080 55 N HN 0.257 nan 8.380 nan 0.000 0.477 56 P HA -0.092 nan 4.420 nan 0.000 0.218 56 P C 0.659 177.921 177.300 -0.065 0.000 1.149 56 P CA 0.997 64.032 63.100 -0.107 0.000 0.817 56 P CB 0.148 31.795 31.700 -0.088 0.000 0.785 57 A N -0.447 122.340 122.820 -0.056 0.000 1.933 57 A HA -0.171 4.151 4.320 0.003 0.000 0.218 57 A C 2.263 179.829 177.584 -0.031 0.000 1.175 57 A CA 2.001 54.020 52.037 -0.030 0.000 0.628 57 A CB -1.545 17.441 19.000 -0.023 0.000 0.814 57 A HN 0.135 nan 8.150 nan 0.000 0.444 58 S N -0.587 115.082 115.700 -0.052 0.000 2.469 58 S HA -0.012 4.460 4.470 0.003 0.000 0.238 58 S C 1.210 175.788 174.600 -0.037 0.000 0.998 58 S CA 1.078 59.250 58.200 -0.047 0.000 0.957 58 S CB -0.247 62.912 63.200 -0.068 0.000 0.764 58 S HN 0.488 nan 8.310 nan 0.000 0.514 59 L N 0.582 121.783 121.223 -0.038 0.000 2.728 59 L HA 0.310 4.652 4.340 0.003 0.000 0.238 59 L C -0.038 176.831 176.870 -0.001 0.000 1.143 59 L CA -0.126 54.700 54.840 -0.023 0.000 0.937 59 L CB -0.400 41.638 42.059 -0.036 0.000 1.225 59 L HN 0.201 nan 8.230 nan 0.000 0.507 60 N N -0.237 118.465 118.700 0.003 0.000 2.747 60 N HA -0.198 4.544 4.740 0.003 0.000 0.249 60 N C -0.225 175.312 175.510 0.045 0.000 1.107 60 N CA 0.120 53.185 53.050 0.025 0.000 0.707 60 N CB -1.326 37.180 38.487 0.032 0.000 1.054 60 N HN 0.228 nan 8.380 nan 0.000 0.555 61 L N 0.321 121.561 121.223 0.028 0.000 2.415 61 L HA 0.100 4.442 4.340 0.003 0.000 0.269 61 L C 1.120 178.023 176.870 0.054 0.000 1.244 61 L CA 0.086 54.951 54.840 0.042 0.000 1.113 61 L CB 0.270 42.328 42.059 -0.001 0.000 1.352 61 L HN 0.151 nan 8.230 nan 0.000 0.433 62 D N 0.660 121.118 120.400 0.097 0.000 2.262 62 D HA -0.097 4.545 4.640 0.003 0.000 0.212 62 D C 0.231 176.597 176.300 0.109 0.000 0.964 62 D CA 0.674 54.731 54.000 0.095 0.000 0.875 62 D CB 0.318 41.187 40.800 0.116 0.000 0.996 62 D HN 0.261 nan 8.370 nan 0.000 0.497 63 Y N 1.580 121.905 120.300 0.042 0.000 2.691 63 Y HA 0.237 4.789 4.550 0.003 0.000 0.338 63 Y C -0.492 175.403 175.900 -0.008 0.000 1.148 63 Y CA -0.694 57.412 58.100 0.010 0.000 1.430 63 Y CB -0.049 38.446 38.460 0.057 0.000 1.303 63 Y HN -0.113 nan 8.280 nan 0.000 0.499 64 I N 6.010 126.491 120.570 -0.148 0.000 2.315 64 I HA 0.338 4.510 4.170 0.003 0.000 0.291 64 I C -0.298 175.683 176.117 -0.227 0.000 1.006 64 I CA -0.842 60.397 61.300 -0.102 0.000 1.265 64 I CB 0.862 38.834 38.000 -0.047 0.000 1.387 64 I HN 0.221 nan 8.210 nan 0.000 0.475 65 V N 7.531 127.328 119.914 -0.194 0.000 2.760 65 V HA 0.593 4.715 4.120 0.003 0.000 0.309 65 V C -0.894 175.101 176.094 -0.166 0.000 1.077 65 V CA -0.605 61.542 62.300 -0.256 0.000 0.910 65 V CB 2.487 34.014 31.823 -0.493 0.000 1.008 65 V HN 0.520 nan 8.190 nan 0.000 0.424 66 I N 5.502 126.003 120.570 -0.114 0.000 2.328 66 I HA 0.431 4.602 4.170 0.003 0.000 0.287 66 I C 0.034 176.138 176.117 -0.021 0.000 1.012 66 I CA -0.122 61.138 61.300 -0.067 0.000 1.195 66 I CB 1.727 39.706 38.000 -0.034 0.000 1.350 66 I HN 0.663 nan 8.210 nan 0.000 0.464 67 T N 4.163 118.722 114.554 0.008 0.000 2.824 67 T HA 0.331 4.683 4.350 0.003 0.000 0.280 67 T C -0.010 174.783 174.700 0.155 0.000 0.995 67 T CA -0.523 61.645 62.100 0.114 0.000 1.009 67 T CB 1.490 70.493 68.868 0.225 0.000 0.955 67 T HN 0.416 nan 8.240 nan 0.000 0.452 68 S N 2.056 117.849 115.700 0.154 0.000 2.480 68 S HA 0.563 5.035 4.470 0.003 0.000 0.286 68 S C -0.288 174.427 174.600 0.192 0.000 1.180 68 S CA -0.721 57.576 58.200 0.161 0.000 1.075 68 S CB 0.918 64.186 63.200 0.113 0.000 0.996 68 S HN 0.492 nan 8.310 nan 0.000 0.487 69 V N 4.497 124.554 119.914 0.239 0.000 2.444 69 V HA 0.377 4.498 4.120 0.003 0.000 0.294 69 V C -0.264 175.972 176.094 0.236 0.000 1.022 69 V CA -0.825 61.616 62.300 0.234 0.000 0.850 69 V CB 1.554 33.534 31.823 0.261 0.000 0.992 69 V HN 0.728 nan 8.190 nan 0.000 0.426 70 K N 3.501 123.994 120.400 0.156 0.000 2.211 70 K HA 0.782 5.103 4.320 0.003 0.000 0.275 70 K C -0.118 176.532 176.600 0.082 0.000 1.024 70 K CA -0.227 56.138 56.287 0.131 0.000 0.887 70 K CB 1.997 34.557 32.500 0.101 0.000 1.084 70 K HN 0.797 nan 8.250 nan 0.000 0.463 71 A N 3.219 126.046 122.820 0.012 0.000 2.306 71 A HA 0.320 4.642 4.320 0.003 0.000 0.330 71 A C -0.490 176.980 177.584 -0.190 0.000 1.146 71 A CA -0.745 51.181 52.037 -0.185 0.000 0.827 71 A CB 0.545 19.248 19.000 -0.495 0.000 1.178 71 A HN 0.654 nan 8.150 nan 0.000 0.490 72 K N 1.376 121.689 120.400 -0.145 0.000 2.383 72 K HA 0.170 4.491 4.320 0.003 0.000 0.286 72 K C -1.268 175.318 176.600 -0.024 0.000 1.051 72 K CA 0.250 56.530 56.287 -0.012 0.000 0.974 72 K CB 0.238 32.738 32.500 0.000 0.000 0.968 72 K HN 0.601 nan 8.250 nan 0.000 0.475 73 Y N 1.209 121.469 120.300 -0.066 0.000 2.526 73 Y HA 0.263 4.815 4.550 0.003 0.000 0.330 73 Y C 1.169 177.137 175.900 0.114 0.000 1.156 73 Y CA 0.769 58.922 58.100 0.088 0.000 1.419 73 Y CB 1.012 39.539 38.460 0.112 0.000 1.250 73 Y HN 0.794 nan 8.280 nan 0.000 0.540 74 G N 2.182 111.147 108.800 0.274 0.000 2.347 74 G HA2 0.118 4.079 3.960 0.003 0.000 0.303 74 G HA3 0.118 4.079 3.960 0.003 0.000 0.303 74 G C -1.103 173.903 174.900 0.176 0.000 1.481 74 G CA -1.116 44.098 45.100 0.190 0.000 0.914 74 G HN 0.675 nan 8.290 nan 0.000 0.638 75 K N 0.644 121.113 120.400 0.115 0.000 2.790 75 K HA -0.250 4.072 4.320 0.003 0.000 0.244 75 K C 0.807 177.449 176.600 0.070 0.000 1.188 75 K CA 1.926 58.259 56.287 0.077 0.000 1.186 75 K CB -0.681 31.852 32.500 0.055 0.000 1.014 75 K HN 1.176 nan 8.250 nan 0.000 0.523 76 N N 1.210 119.934 118.700 0.039 0.000 2.974 76 N HA -0.206 4.536 4.740 0.003 0.000 0.191 76 N C -0.240 175.230 175.510 -0.066 0.000 0.960 76 N CA 1.460 54.502 53.050 -0.013 0.000 1.054 76 N CB -1.231 37.248 38.487 -0.014 0.000 1.002 76 N HN 0.732 nan 8.380 nan 0.000 0.549 77 Y N -1.108 119.223 120.300 0.052 0.000 2.445 77 Y HA 0.485 5.037 4.550 0.003 0.000 0.247 77 Y C 1.803 177.708 175.900 0.008 0.000 1.129 77 Y CA 0.629 58.725 58.100 -0.006 0.000 1.251 77 Y CB -0.887 37.571 38.460 -0.003 0.000 1.176 77 Y HN 0.322 nan 8.280 nan 0.000 0.522 78 H N -0.588 118.349 119.070 -0.221 0.000 2.539 78 H HA 0.390 4.948 4.556 0.004 0.000 0.267 78 H C -0.200 175.076 175.328 -0.085 0.000 0.982 78 H CA 0.440 56.535 56.048 0.078 0.000 1.146 78 H CB 0.214 29.336 29.762 -1.067 0.000 1.382 78 H HN 0.258 nan 8.280 nan 0.000 0.577 79 V N 1.356 120.926 119.914 -0.572 0.000 2.666 79 V HA 0.131 4.253 4.120 0.003 0.000 0.269 79 V C -0.143 175.821 176.094 -0.216 0.000 0.926 79 V CA -0.200 61.885 62.300 -0.358 0.000 1.035 79 V CB 0.995 32.583 31.823 -0.391 0.000 1.099 79 V HN 0.297 nan 8.190 nan 0.000 0.519 80 E N 1.230 121.362 120.200 -0.113 0.000 2.288 80 E HA 0.071 4.423 4.350 0.003 0.000 0.200 80 E C 1.583 178.112 176.600 -0.118 0.000 0.880 80 E CA 0.401 56.747 56.400 -0.089 0.000 0.971 80 E CB 0.445 30.123 29.700 -0.036 0.000 0.954 80 E HN 0.511 nan 8.360 nan 0.000 0.489 81 L N 1.138 122.299 121.223 -0.104 0.000 2.093 81 L HA 0.059 4.401 4.340 0.003 0.000 0.208 81 L C 2.028 178.650 176.870 -0.412 0.000 1.085 81 L CA 2.058 56.779 54.840 -0.199 0.000 0.755 81 L CB -0.796 41.184 42.059 -0.132 0.000 0.904 81 L HN 0.141 nan 8.230 nan 0.000 0.435 82 G N -0.419 108.051 108.800 -0.550 0.000 2.446 82 G HA2 -0.316 3.646 3.960 0.003 0.000 0.217 82 G HA3 -0.316 3.646 3.960 0.003 0.000 0.217 82 G C 1.411 176.102 174.900 -0.348 0.000 1.168 82 G CA 0.881 45.574 45.100 -0.679 0.000 0.771 82 G HN 0.480 nan 8.290 nan 0.000 0.551 83 N N 0.645 119.202 118.700 -0.239 0.000 2.270 83 N HA -0.027 4.715 4.740 0.003 0.000 0.181 83 N C 2.078 177.505 175.510 -0.138 0.000 1.016 83 N CA 0.757 53.711 53.050 -0.159 0.000 0.870 83 N CB -0.174 38.237 38.487 -0.127 0.000 0.979 83 N HN 0.394 nan 8.380 nan 0.000 0.431 84 K N 0.593 120.900 120.400 -0.155 0.000 2.155 84 K HA 0.085 4.406 4.320 0.003 0.000 0.203 84 K C 1.995 178.517 176.600 -0.130 0.000 1.052 84 K CA 0.466 56.676 56.287 -0.128 0.000 0.948 84 K CB 0.023 32.445 32.500 -0.130 0.000 0.728 84 K HN 0.125 nan 8.250 nan 0.000 0.448 85 L N 0.371 121.494 121.223 -0.166 0.000 2.072 85 L HA -0.087 4.255 4.340 0.003 0.000 0.205 85 L C 2.481 179.313 176.870 -0.063 0.000 1.079 85 L CA 0.870 55.635 54.840 -0.124 0.000 0.752 85 L CB -0.465 41.489 42.059 -0.176 0.000 0.906 85 L HN 0.146 nan 8.230 nan 0.000 0.436 86 A N 0.158 122.921 122.820 -0.095 0.000 2.121 86 A HA -0.187 4.135 4.320 0.003 0.000 0.218 86 A C 2.101 179.669 177.584 -0.026 0.000 1.154 86 A CA 1.271 53.270 52.037 -0.063 0.000 0.679 86 A CB -0.412 18.538 19.000 -0.082 0.000 0.795 86 A HN 0.650 nan 8.150 nan 0.000 0.458 87 Q N -0.457 119.324 119.800 -0.031 0.000 2.319 87 Q HA 0.284 4.626 4.340 0.003 0.000 0.202 87 Q C -0.098 175.909 176.000 0.011 0.000 0.896 87 Q CA -0.186 55.609 55.803 -0.013 0.000 0.942 87 Q CB -0.237 28.483 28.738 -0.030 0.000 1.083 87 Q HN 0.576 nan 8.270 nan 0.000 0.510 88 I N 3.646 124.235 120.570 0.032 0.000 2.471 88 I HA 0.193 4.364 4.170 0.003 0.000 0.286 88 I C -2.100 174.103 176.117 0.143 0.000 1.079 88 I CA -2.307 59.041 61.300 0.078 0.000 1.398 88 I CB 0.673 38.734 38.000 0.102 0.000 1.403 88 I HN -0.041 nan 8.210 nan 0.000 0.530 89 P HA 0.064 nan 4.420 nan 0.000 0.265 89 P C 0.786 178.237 177.300 0.252 0.000 1.193 89 P CA 0.572 63.770 63.100 0.164 0.000 0.765 89 P CB 0.677 32.468 31.700 0.152 0.000 0.823 90 G N 1.237 110.096 108.800 0.098 0.000 2.234 90 G HA2 -0.208 3.754 3.960 0.003 0.000 0.235 90 G HA3 -0.208 3.754 3.960 0.003 0.000 0.235 90 G C 0.001 174.862 174.900 -0.064 0.000 0.997 90 G CA -0.213 44.794 45.100 -0.155 0.000 0.623 90 G HN 0.535 nan 8.290 nan 0.000 0.514 91 V N 3.026 122.997 119.914 0.096 0.000 2.408 91 V HA 0.442 4.563 4.120 0.003 0.000 0.267 91 V C 1.286 177.416 176.094 0.061 0.000 1.047 91 V CA 0.312 62.642 62.300 0.049 0.000 0.937 91 V CB 0.481 32.378 31.823 0.124 0.000 0.999 91 V HN 0.549 nan 8.190 nan 0.000 0.472 92 W N 3.737 125.021 121.300 -0.027 0.000 3.058 92 W HA 0.523 5.187 4.660 0.006 0.000 0.306 92 W C 0.211 176.699 176.519 -0.051 0.000 1.188 92 W CA 0.259 57.583 57.345 -0.036 0.000 1.651 92 W CB 0.592 30.032 29.460 -0.032 0.000 1.051 92 W HN 0.609 nan 8.180 nan 0.000 0.592 93 G N 1.654 110.097 108.800 -0.594 0.000 2.719 93 G HA2 0.506 4.468 3.960 0.003 0.000 0.298 93 G HA3 0.506 4.468 3.960 0.003 0.000 0.298 93 G C -2.096 172.439 174.900 -0.609 0.000 1.433 93 G CA -0.401 44.292 45.100 -0.678 0.000 1.034 93 G HN -0.097 nan 8.290 nan 0.000 0.517 94 V N 2.263 121.788 119.914 -0.649 0.000 2.569 94 V HA 0.534 4.656 4.120 0.003 0.000 0.301 94 V C -1.406 174.454 176.094 -0.390 0.000 1.044 94 V CA -0.812 61.283 62.300 -0.343 0.000 0.874 94 V CB 1.254 32.977 31.823 -0.167 0.000 1.002 94 V HN 0.710 nan 8.190 nan 0.000 0.424 95 Y N 3.961 124.396 120.300 0.226 0.000 2.425 95 Y HA 0.616 5.167 4.550 0.002 0.000 0.344 95 Y C -0.561 175.592 175.900 0.422 0.000 0.969 95 Y CA -0.994 57.264 58.100 0.264 0.000 1.052 95 Y CB 2.005 40.543 38.460 0.130 0.000 1.215 95 Y HN 0.601 nan 8.280 nan 0.000 0.451 96 F N 5.183 125.322 119.950 0.315 0.000 2.371 96 F HA 0.613 5.141 4.527 0.003 0.000 0.363 96 F C -0.457 175.314 175.800 -0.047 0.000 1.122 96 F CA -1.538 56.439 58.000 -0.037 0.000 1.129 96 F CB 0.119 39.128 39.000 0.015 0.000 1.173 96 F HN 0.262 nan 8.300 nan 0.000 0.489 97 V N 4.732 124.466 119.914 -0.301 0.000 2.919 97 V HA 0.599 4.721 4.120 0.003 0.000 0.316 97 V C -0.177 175.646 176.094 -0.451 0.000 1.077 97 V CA -1.060 61.054 62.300 -0.310 0.000 0.977 97 V CB 1.427 33.177 31.823 -0.122 0.000 1.039 97 V HN 0.607 nan 8.190 nan 0.000 0.441 98 L N 2.306 123.334 121.223 -0.325 0.000 2.440 98 L HA 0.678 5.020 4.340 0.003 0.000 0.184 98 L C 1.762 178.537 176.870 -0.159 0.000 1.111 98 L CA 2.071 56.758 54.840 -0.255 0.000 0.910 98 L CB -0.862 41.089 42.059 -0.179 0.000 1.455 98 L HN 1.451 nan 8.230 nan 0.000 0.523 99 G N -0.268 108.469 108.800 -0.104 0.000 2.582 99 G HA2 -0.370 3.592 3.960 0.003 0.000 0.300 99 G HA3 -0.370 3.592 3.960 0.003 0.000 0.300 99 G C 0.508 175.389 174.900 -0.032 0.000 1.300 99 G CA 0.695 45.760 45.100 -0.059 0.000 0.959 99 G HN 0.621 nan 8.290 nan 0.000 0.548 100 D N 1.920 122.313 120.400 -0.011 0.000 2.087 100 D HA 0.021 4.663 4.640 0.003 0.000 0.203 100 D C 1.294 177.619 176.300 0.041 0.000 0.976 100 D CA 1.254 55.263 54.000 0.016 0.000 0.865 100 D CB -0.569 40.241 40.800 0.017 0.000 1.005 100 D HN 0.919 nan 8.370 nan 0.000 0.449 101 N N 1.509 120.238 118.700 0.050 0.000 3.342 101 N HA -0.196 4.546 4.740 0.003 0.000 0.355 101 N C -0.769 174.763 175.510 0.037 0.000 1.382 101 N CA 0.718 53.802 53.050 0.057 0.000 2.735 101 N CB 0.048 38.581 38.487 0.077 0.000 0.536 101 N HN 0.272 nan 8.380 nan 0.000 0.862 102 D N 0.509 120.963 120.400 0.090 0.000 2.556 102 D HA 0.387 5.029 4.640 0.003 0.000 0.237 102 D C -0.835 175.341 176.300 -0.207 0.000 1.296 102 D CA 0.271 54.286 54.000 0.026 0.000 0.807 102 D CB 0.157 41.067 40.800 0.183 0.000 1.084 102 D HN 0.442 nan 8.370 nan 0.000 0.510 103 F N 0.138 120.257 119.950 0.282 0.000 2.742 103 F HA 0.145 4.674 4.527 0.004 0.000 0.318 103 F C -1.372 174.544 175.800 0.193 0.000 1.092 103 F CA -0.954 57.210 58.000 0.272 0.000 0.976 103 F CB 0.764 39.903 39.000 0.232 0.000 1.244 103 F HN -0.352 nan 8.300 nan 0.000 0.470 104 I N 3.710 124.517 120.570 0.396 0.000 2.362 104 I HA 0.589 4.761 4.170 0.003 0.000 0.289 104 I C -0.657 175.608 176.117 0.247 0.000 0.994 104 I CA -0.968 60.497 61.300 0.274 0.000 1.158 104 I CB 1.488 39.630 38.000 0.237 0.000 1.315 104 I HN 0.270 nan 8.210 nan 0.000 0.451 105 V N 6.750 126.746 119.914 0.136 0.000 2.487 105 V HA 0.478 4.600 4.120 0.003 0.000 0.298 105 V C 0.066 176.069 176.094 -0.151 0.000 1.028 105 V CA -0.670 61.638 62.300 0.013 0.000 0.860 105 V CB 1.948 33.856 31.823 0.141 0.000 0.991 105 V HN 0.515 nan 8.190 nan 0.000 0.427 106 M N 4.472 123.830 119.600 -0.403 0.000 2.129 106 M HA 0.795 5.277 4.480 0.003 0.000 0.348 106 M C -0.110 175.794 176.300 -0.659 0.000 1.116 106 M CA -0.281 54.624 55.300 -0.659 0.000 1.022 106 M CB 1.047 32.755 32.600 -1.486 0.000 1.599 106 M HN 0.743 nan 8.290 nan 0.000 0.449 107 A N 4.381 127.014 122.820 -0.313 0.000 2.515 107 A HA 0.922 5.244 4.320 0.003 0.000 0.298 107 A C -0.853 176.689 177.584 -0.069 0.000 1.059 107 A CA -0.921 51.016 52.037 -0.166 0.000 0.698 107 A CB 2.108 21.041 19.000 -0.113 0.000 1.289 107 A HN 0.835 nan 8.150 nan 0.000 0.404 108 R N 0.396 120.757 120.500 -0.233 0.000 2.686 108 R HA 0.715 5.057 4.340 0.003 0.000 0.283 108 R C -1.845 174.091 176.300 -0.606 0.000 0.978 108 R CA -0.498 55.486 56.100 -0.193 0.000 0.897 108 R CB 1.807 32.093 30.300 -0.025 0.000 1.192 108 R HN 0.701 nan 8.270 nan 0.000 0.457 109 Y N -0.110 120.296 120.300 0.178 0.000 2.655 109 Y HA 0.298 4.849 4.550 0.002 0.000 0.336 109 Y C 0.900 176.893 175.900 0.156 0.000 1.154 109 Y CA -1.118 57.089 58.100 0.179 0.000 1.055 109 Y CB 1.695 40.302 38.460 0.244 0.000 1.295 109 Y HN 0.331 nan 8.280 nan 0.000 0.465 110 K N -0.169 120.401 120.400 0.283 0.000 2.137 110 K HA 0.095 4.417 4.320 0.003 0.000 0.202 110 K C 0.209 176.917 176.600 0.179 0.000 1.052 110 K CA 1.488 57.882 56.287 0.179 0.000 0.961 110 K CB 0.179 32.752 32.500 0.121 0.000 0.741 110 K HN 0.792 nan 8.250 nan 0.000 0.452 111 T N -3.279 111.365 114.554 0.149 0.000 2.778 111 T HA 0.274 4.626 4.350 0.003 0.000 0.293 111 T C 0.598 175.114 174.700 -0.306 0.000 1.144 111 T CA -0.998 61.103 62.100 0.003 0.000 1.010 111 T CB 2.272 71.128 68.868 -0.020 0.000 1.325 111 T HN -0.047 nan 8.240 nan 0.000 0.515 112 R N 0.287 120.410 120.500 -0.630 0.000 2.066 112 R HA -0.095 4.246 4.340 0.003 0.000 0.232 112 R C 1.839 177.954 176.300 -0.308 0.000 1.131 112 R CA 1.907 57.472 56.100 -0.892 0.000 0.955 112 R CB -0.462 29.506 30.300 -0.554 0.000 0.851 112 R HN 0.722 nan 8.270 nan 0.000 0.432 113 E N 0.689 120.780 120.200 -0.182 0.000 2.049 113 E HA -0.245 4.107 4.350 0.003 0.000 0.198 113 E C 1.765 178.299 176.600 -0.111 0.000 1.007 113 E CA 1.839 58.174 56.400 -0.108 0.000 0.809 113 E CB -0.231 29.428 29.700 -0.068 0.000 0.749 113 E HN 0.461 nan 8.360 nan 0.000 0.450 114 E N -0.601 119.548 120.200 -0.084 0.000 2.058 114 E HA -0.231 4.121 4.350 0.003 0.000 0.194 114 E C 1.919 178.353 176.600 -0.276 0.000 0.997 114 E CA 1.190 57.543 56.400 -0.077 0.000 0.801 114 E CB -0.257 29.487 29.700 0.073 0.000 0.746 114 E HN 0.279 nan 8.360 nan 0.000 0.450 115 F N 0.930 120.615 119.950 -0.443 0.000 2.095 115 F HA -0.231 4.297 4.527 0.000 0.000 0.298 115 F C 2.181 177.792 175.800 -0.315 0.000 1.104 115 F CA 1.657 59.297 58.000 -0.600 0.000 1.232 115 F CB -0.263 38.618 39.000 -0.198 0.000 0.987 115 F HN 0.049 nan 8.300 nan 0.000 0.475 116 M N 0.003 119.383 119.600 -0.367 0.000 2.086 116 M HA -0.219 4.263 4.480 0.003 0.000 0.261 116 M C 2.390 178.504 176.300 -0.310 0.000 1.067 116 M CA 2.187 57.273 55.300 -0.356 0.000 1.116 116 M CB -0.772 31.737 32.600 -0.151 0.000 1.348 116 M HN 0.372 nan 8.290 nan 0.000 0.407 117 E N 0.427 120.486 120.200 -0.236 0.000 2.046 117 E HA -0.184 4.168 4.350 0.003 0.000 0.190 117 E C 1.789 178.275 176.600 -0.190 0.000 0.982 117 E CA 1.145 57.438 56.400 -0.177 0.000 0.800 117 E CB 0.179 29.808 29.700 -0.117 0.000 0.756 117 E HN 0.452 nan 8.360 nan 0.000 0.449 118 K N -0.875 119.384 120.400 -0.235 0.000 2.137 118 K HA -0.026 4.295 4.320 0.003 0.000 0.202 118 K C 1.813 178.323 176.600 -0.149 0.000 1.052 118 K CA 0.876 57.069 56.287 -0.156 0.000 0.961 118 K CB 0.040 32.500 32.500 -0.066 0.000 0.741 118 K HN 0.112 nan 8.250 nan 0.000 0.452 119 F N 0.903 120.565 119.950 -0.479 0.000 2.485 119 F HA 0.136 4.663 4.527 -0.000 0.000 0.274 119 F C 1.842 177.391 175.800 -0.418 0.000 0.963 119 F CA 0.145 57.915 58.000 -0.384 0.000 1.169 119 F CB -0.296 38.464 39.000 -0.400 0.000 1.145 119 F HN -0.227 nan 8.300 nan 0.000 0.682 120 L N 0.717 121.628 121.223 -0.520 0.000 1.951 120 L HA -0.318 4.024 4.340 0.003 0.000 0.222 120 L C 2.334 179.015 176.870 -0.315 0.000 1.078 120 L CA 2.307 56.900 54.840 -0.411 0.000 0.778 120 L CB -0.818 40.987 42.059 -0.423 0.000 0.893 120 L HN 0.254 nan 8.230 nan 0.000 0.436 121 E N -0.873 119.168 120.200 -0.265 0.000 2.171 121 E HA -0.289 4.063 4.350 0.003 0.000 0.197 121 E C 2.226 178.708 176.600 -0.198 0.000 0.997 121 E CA 1.238 57.523 56.400 -0.190 0.000 0.810 121 E CB -0.064 29.543 29.700 -0.155 0.000 0.738 121 E HN 0.294 nan 8.360 nan 0.000 0.467 122 R N 0.236 120.583 120.500 -0.256 0.000 2.075 122 R HA -0.072 4.270 4.340 0.003 0.000 0.226 122 R C 2.162 178.295 176.300 -0.279 0.000 1.114 122 R CA 0.831 56.785 56.100 -0.244 0.000 0.972 122 R CB 0.049 30.200 30.300 -0.248 0.000 0.869 122 R HN 0.005 nan 8.270 nan 0.000 0.437 123 V N 1.108 120.775 119.914 -0.411 0.000 2.515 123 V HA -0.219 3.903 4.120 0.003 0.000 0.250 123 V C 2.299 178.263 176.094 -0.217 0.000 1.058 123 V CA 1.643 63.716 62.300 -0.378 0.000 1.064 123 V CB -0.343 31.138 31.823 -0.570 0.000 0.675 123 V HN 0.397 nan 8.190 nan 0.000 0.461 124 M N 0.711 120.199 119.600 -0.187 0.000 2.267 124 M HA -0.152 4.330 4.480 0.003 0.000 0.263 124 M C 2.068 178.310 176.300 -0.096 0.000 1.063 124 M CA 2.070 57.302 55.300 -0.114 0.000 1.090 124 M CB -0.340 32.200 32.600 -0.100 0.000 1.392 124 M HN 0.571 nan 8.290 nan 0.000 0.422 125 S N -0.791 114.843 115.700 -0.111 0.000 2.535 125 S HA 0.246 4.718 4.470 0.003 0.000 0.214 125 S C 0.595 175.144 174.600 -0.085 0.000 0.980 125 S CA -0.430 57.718 58.200 -0.088 0.000 0.907 125 S CB -0.413 62.735 63.200 -0.086 0.000 0.790 125 S HN 0.321 nan 8.310 nan 0.000 0.510 126 I N 3.245 123.754 120.570 -0.102 0.000 2.598 126 I HA 0.140 4.312 4.170 0.003 0.000 0.284 126 I C -1.438 174.638 176.117 -0.069 0.000 1.140 126 I CA -1.865 59.379 61.300 -0.092 0.000 1.420 126 I CB 1.081 39.012 38.000 -0.115 0.000 1.387 126 I HN 0.050 nan 8.210 nan 0.000 0.553 127 P HA -0.179 nan 4.420 nan 0.000 0.214 127 P C 0.811 178.089 177.300 -0.037 0.000 1.163 127 P CA 1.314 64.390 63.100 -0.040 0.000 0.883 127 P CB 0.159 31.839 31.700 -0.034 0.000 0.788 128 E N -0.974 119.200 120.200 -0.043 0.000 2.515 128 E HA -0.011 4.341 4.350 0.003 0.000 0.201 128 E C 0.084 176.649 176.600 -0.059 0.000 1.071 128 E CA 0.205 56.577 56.400 -0.048 0.000 0.880 128 E CB -0.490 29.182 29.700 -0.047 0.000 0.828 128 E HN 0.076 nan 8.360 nan 0.000 0.540 129 V N 1.730 121.615 119.914 -0.049 0.000 2.432 129 V HA 0.014 4.135 4.120 0.003 0.000 0.271 129 V C 1.186 177.270 176.094 -0.016 0.000 1.046 129 V CA -0.059 62.221 62.300 -0.033 0.000 0.945 129 V CB 1.405 33.205 31.823 -0.039 0.000 0.992 129 V HN 0.071 nan 8.190 nan 0.000 0.471 130 E N 4.823 125.024 120.200 0.001 0.000 2.030 130 E HA 0.110 4.462 4.350 0.003 0.000 0.189 130 E C 0.946 177.558 176.600 0.020 0.000 0.974 130 E CA 0.934 57.342 56.400 0.013 0.000 0.807 130 E CB 0.335 30.052 29.700 0.028 0.000 0.771 130 E HN 0.647 nan 8.360 nan 0.000 0.451 131 R N -1.292 119.230 120.500 0.037 0.000 2.690 131 R HA 0.388 4.730 4.340 0.003 0.000 0.269 131 R C -1.596 174.746 176.300 0.071 0.000 1.037 131 R CA 0.033 56.160 56.100 0.045 0.000 0.877 131 R CB 1.288 31.613 30.300 0.043 0.000 1.255 131 R HN 0.210 nan 8.270 nan 0.000 0.467 132 T N -1.315 113.287 114.554 0.081 0.000 2.901 132 T HA 0.667 5.019 4.350 0.003 0.000 0.293 132 T C -1.025 173.746 174.700 0.119 0.000 1.084 132 T CA -0.761 61.410 62.100 0.119 0.000 1.008 132 T CB 1.837 70.794 68.868 0.149 0.000 1.170 132 T HN 0.341 nan 8.240 nan 0.000 0.509 133 S N -0.031 115.750 115.700 0.135 0.000 2.677 133 S HA 0.695 5.167 4.470 0.003 0.000 0.283 133 S C -0.744 173.934 174.600 0.130 0.000 1.159 133 S CA -0.532 57.737 58.200 0.116 0.000 1.001 133 S CB 0.671 63.922 63.200 0.084 0.000 1.032 133 S HN 1.253 nan 8.310 nan 0.000 0.487 134 A N 3.941 126.843 122.820 0.135 0.000 2.312 134 A HA 0.731 5.053 4.320 0.003 0.000 0.326 134 A C -0.467 177.141 177.584 0.039 0.000 1.172 134 A CA -0.542 51.564 52.037 0.115 0.000 0.821 134 A CB 0.873 19.988 19.000 0.191 0.000 1.166 134 A HN 0.793 nan 8.150 nan 0.000 0.493 135 Q N 1.544 121.340 119.800 -0.007 0.000 2.401 135 Q HA 0.409 4.751 4.340 0.003 0.000 0.260 135 Q C -1.138 174.802 176.000 -0.099 0.000 1.034 135 Q CA -0.501 55.280 55.803 -0.037 0.000 0.737 135 Q CB 1.977 30.703 28.738 -0.021 0.000 1.227 135 Q HN 0.573 nan 8.270 nan 0.000 0.488 136 V N 3.210 123.042 119.914 -0.137 0.000 2.521 136 V HA 0.061 4.183 4.120 0.003 0.000 0.286 136 V C 0.263 176.249 176.094 -0.180 0.000 1.034 136 V CA -0.207 61.952 62.300 -0.235 0.000 1.045 136 V CB 1.092 32.742 31.823 -0.288 0.000 0.974 136 V HN 0.460 nan 8.190 nan 0.000 0.480 137 V N 6.643 126.443 119.914 -0.191 0.000 2.408 137 V HA 0.092 4.214 4.120 0.003 0.000 0.267 137 V C 0.893 176.907 176.094 -0.133 0.000 1.047 137 V CA 0.259 62.486 62.300 -0.122 0.000 0.937 137 V CB 1.374 33.148 31.823 -0.081 0.000 0.999 137 V HN 0.838 nan 8.190 nan 0.000 0.472 138 V N 2.081 121.938 119.914 -0.095 0.000 3.644 138 V HA 0.415 4.537 4.120 0.003 0.000 0.267 138 V C 0.499 176.562 176.094 -0.051 0.000 1.277 138 V CA 0.346 62.597 62.300 -0.082 0.000 1.096 138 V CB -0.391 31.391 31.823 -0.067 0.000 0.828 138 V HN 0.744 nan 8.190 nan 0.000 0.446 139 K N 0.569 120.945 120.400 -0.040 0.000 2.571 139 K HA 0.541 4.863 4.320 0.003 0.000 0.252 139 K C -1.688 174.904 176.600 -0.013 0.000 0.956 139 K CA -0.672 55.601 56.287 -0.023 0.000 0.822 139 K CB 2.259 34.748 32.500 -0.018 0.000 1.286 139 K HN 0.235 nan 8.250 nan 0.000 0.439 140 I N 6.748 127.315 120.570 -0.004 0.000 2.297 140 I HA 0.130 4.302 4.170 0.003 0.000 0.291 140 I C 1.042 177.163 176.117 0.007 0.000 1.033 140 I CA -0.611 60.694 61.300 0.007 0.000 1.253 140 I CB 0.920 38.930 38.000 0.017 0.000 1.396 140 I HN 0.653 nan 8.210 nan 0.000 0.476 141 I N 4.469 125.042 120.570 0.004 0.000 2.480 141 I HA 0.070 4.242 4.170 0.003 0.000 0.251 141 I C 0.916 177.036 176.117 0.005 0.000 1.124 141 I CA 1.170 62.472 61.300 0.003 0.000 1.444 141 I CB -0.573 37.426 38.000 -0.002 0.000 1.098 141 I HN 0.566 nan 8.210 nan 0.000 0.428 142 K N 0.741 121.144 120.400 0.005 0.000 2.557 142 K HA 0.308 4.630 4.320 0.003 0.000 0.257 142 K C -1.180 175.422 176.600 0.002 0.000 0.933 142 K CA -0.364 55.924 56.287 0.001 0.000 0.820 142 K CB 2.234 34.729 32.500 -0.008 0.000 1.330 142 K HN -0.062 nan 8.250 nan 0.000 0.432 143 E N 2.330 122.525 120.200 -0.010 0.000 2.649 143 E HA 0.215 4.567 4.350 0.003 0.000 0.310 143 E C -1.682 174.870 176.600 -0.080 0.000 1.036 143 E CA -0.191 56.196 56.400 -0.021 0.000 0.772 143 E CB 1.151 30.849 29.700 -0.004 0.000 1.513 143 E HN 0.479 nan 8.360 nan 0.000 0.384 144 S N 4.628 120.271 115.700 -0.095 0.000 2.300 144 S HA 0.207 4.679 4.470 0.003 0.000 0.172 144 S C -1.688 172.833 174.600 -0.133 0.000 1.484 144 S CA -0.733 57.371 58.200 -0.161 0.000 1.265 144 S CB 0.902 64.017 63.200 -0.142 0.000 1.313 144 S HN 0.501 nan 8.310 nan 0.000 0.387 145 P HA -0.140 nan 4.420 nan 0.000 0.223 145 P C 1.092 178.348 177.300 -0.072 0.000 1.144 145 P CA 0.987 64.058 63.100 -0.049 0.000 0.783 145 P CB -0.039 31.654 31.700 -0.012 0.000 0.771 146 N N 0.275 118.888 118.700 -0.144 0.000 2.381 146 N HA -0.081 4.661 4.740 0.003 0.000 0.182 146 N C 0.600 175.992 175.510 -0.197 0.000 1.025 146 N CA 0.634 53.581 53.050 -0.171 0.000 0.888 146 N CB -0.587 37.759 38.487 -0.235 0.000 0.965 146 N HN 0.121 nan 8.380 nan 0.000 0.438 147 I N 3.244 123.696 120.570 -0.197 0.000 2.278 147 I HA 0.009 4.180 4.170 0.003 0.000 0.296 147 I C 1.439 177.553 176.117 -0.005 0.000 1.121 147 I CA -0.211 60.982 61.300 -0.179 0.000 1.267 147 I CB 0.578 38.476 38.000 -0.170 0.000 1.447 147 I HN -0.043 nan 8.210 nan 0.000 0.509 148 V N 4.644 124.562 119.914 0.008 0.000 3.471 148 V HA 0.298 4.420 4.120 0.003 0.000 0.258 148 V C 0.829 176.995 176.094 0.120 0.000 1.192 148 V CA 0.484 62.847 62.300 0.104 0.000 1.116 148 V CB -0.062 31.779 31.823 0.030 0.000 0.792 148 V HN 0.410 nan 8.190 nan 0.000 0.459 149 I N 2.506 123.088 120.570 0.020 0.000 2.328 149 I HA 0.549 4.721 4.170 0.003 0.000 0.287 149 I C -0.373 175.730 176.117 -0.023 0.000 1.012 149 I CA -0.591 60.622 61.300 -0.145 0.000 1.195 149 I CB 0.991 38.933 38.000 -0.098 0.000 1.350 149 I HN 0.248 nan 8.210 nan 0.000 0.464 150 F N 0.000 119.961 119.950 0.018 0.000 2.286 150 F HA 0.000 4.530 4.527 0.005 0.000 0.279 150 F CA 0.000 58.019 58.000 0.032 0.000 1.383 150 F CB 0.000 39.010 39.000 0.017 0.000 1.145 150 F HN 0.000 nan 8.300 nan 0.000 0.574