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 2yx7_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 RASTQVVVKI 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 0.000 176.304 176.300 0.007 0.000 1.140 1 M CA 0.000 55.300 55.300 0.001 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.004 0.000 1.302 2 D N -0.264 120.142 120.400 0.009 0.000 2.585 2 D HA 0.327 4.973 4.640 0.009 0.000 0.254 2 D C 0.529 176.836 176.300 0.012 0.000 1.067 2 D CA -0.578 53.430 54.000 0.013 0.000 1.090 2 D CB 0.637 41.447 40.800 0.018 0.000 1.408 2 D HN 0.567 nan 8.370 nan 0.000 0.554 3 E N -0.119 120.089 120.200 0.014 0.000 2.114 3 E HA -0.207 4.149 4.350 0.009 0.000 0.199 3 E C 1.880 178.488 176.600 0.014 0.000 1.008 3 E CA 1.246 57.654 56.400 0.014 0.000 0.810 3 E CB -0.069 29.639 29.700 0.014 0.000 0.739 3 E HN 0.520 nan 8.360 nan 0.000 0.456 4 I N 2.044 122.623 120.570 0.014 0.000 2.127 4 I HA -0.290 3.885 4.170 0.009 0.000 0.241 4 I C 2.116 178.239 176.117 0.011 0.000 1.075 4 I CA 1.485 62.793 61.300 0.014 0.000 1.334 4 I CB -1.449 36.562 38.000 0.018 0.000 1.040 4 I HN 0.148 nan 8.210 nan 0.000 0.405 5 D N 0.827 121.232 120.400 0.008 0.000 2.133 5 D HA -0.195 4.450 4.640 0.009 0.000 0.195 5 D C 2.421 178.722 176.300 0.002 0.000 0.997 5 D CA 1.135 55.135 54.000 0.000 0.000 0.840 5 D CB -0.229 40.567 40.800 -0.007 0.000 0.947 5 D HN 0.329 nan 8.370 nan 0.000 0.452 6 L N 0.500 121.727 121.223 0.007 0.000 1.989 6 L HA -0.195 4.150 4.340 0.009 0.000 0.211 6 L C 2.722 179.603 176.870 0.017 0.000 1.071 6 L CA 1.368 56.215 54.840 0.011 0.000 0.749 6 L CB -0.435 41.635 42.059 0.017 0.000 0.890 6 L HN -0.051 nan 8.230 nan 0.000 0.431 7 R N 0.043 120.555 120.500 0.019 0.000 2.105 7 R HA -0.152 4.194 4.340 0.009 0.000 0.239 7 R C 2.263 178.577 176.300 0.024 0.000 1.135 7 R CA 1.398 57.511 56.100 0.022 0.000 0.967 7 R CB -0.452 29.856 30.300 0.014 0.000 0.861 7 R HN 0.367 nan 8.270 nan 0.000 0.442 8 I N 0.783 121.363 120.570 0.017 0.000 2.142 8 I HA -0.303 3.873 4.170 0.009 0.000 0.240 8 I C 2.274 178.409 176.117 0.031 0.000 1.078 8 I CA 1.410 62.722 61.300 0.020 0.000 1.343 8 I CB -0.359 37.648 38.000 0.012 0.000 1.046 8 I HN 0.152 nan 8.210 nan 0.000 0.405 9 L N 0.643 121.875 121.223 0.015 0.000 2.046 9 L HA -0.231 4.114 4.340 0.009 0.000 0.208 9 L C 2.589 179.465 176.870 0.010 0.000 1.077 9 L CA 1.421 56.261 54.840 0.000 0.000 0.747 9 L CB -0.584 41.462 42.059 -0.021 0.000 0.896 9 L HN 0.233 nan 8.230 nan 0.000 0.432 10 K N 0.509 120.928 120.400 0.031 0.000 2.281 10 K HA -0.157 4.169 4.320 0.009 0.000 0.203 10 K C 1.847 178.544 176.600 0.162 0.000 1.046 10 K CA 1.128 57.455 56.287 0.067 0.000 0.938 10 K CB 0.051 32.598 32.500 0.078 0.000 0.737 10 K HN 0.301 nan 8.250 nan 0.000 0.458 11 I N -0.051 120.601 120.570 0.135 0.000 2.556 11 I HA -0.152 4.024 4.170 0.009 0.000 0.251 11 I C 1.737 177.973 176.117 0.198 0.000 1.105 11 I CA 0.394 61.811 61.300 0.196 0.000 1.436 11 I CB 0.020 38.103 38.000 0.139 0.000 1.139 11 I HN 0.062 nan 8.210 nan 0.000 0.438 12 L N 1.090 122.388 121.223 0.126 0.000 2.275 12 L HA -0.190 4.155 4.340 0.009 0.000 0.215 12 L C 2.649 179.548 176.870 0.049 0.000 1.119 12 L CA 1.068 55.980 54.840 0.120 0.000 0.790 12 L CB -0.620 41.512 42.059 0.122 0.000 0.919 12 L HN 0.450 nan 8.230 nan 0.000 0.443 13 Q N -0.920 118.863 119.800 -0.029 0.000 2.230 13 Q HA -0.196 4.150 4.340 0.009 0.000 0.202 13 Q C 1.765 177.626 176.000 -0.231 0.000 0.963 13 Q CA 1.476 57.172 55.803 -0.178 0.000 0.866 13 Q CB -0.273 28.293 28.738 -0.287 0.000 0.931 13 Q HN 0.408 nan 8.270 nan 0.000 0.452 14 Y N 0.690 120.956 120.300 -0.057 0.000 2.301 14 Y HA 0.175 4.730 4.550 0.010 0.000 0.295 14 Y C 0.493 176.362 175.900 -0.052 0.000 1.126 14 Y CA 0.676 58.734 58.100 -0.071 0.000 1.154 14 Y CB 0.542 38.969 38.460 -0.055 0.000 1.075 14 Y HN 0.218 nan 8.280 nan 0.000 0.534 15 N N -0.739 118.058 118.700 0.163 0.000 2.571 15 N HA 0.355 5.101 4.740 0.009 0.000 0.286 15 N C -0.315 175.263 175.510 0.114 0.000 1.138 15 N CA 0.279 53.372 53.050 0.072 0.000 0.859 15 N CB 1.364 39.807 38.487 -0.073 0.000 1.414 15 N HN 0.088 nan 8.380 nan 0.000 0.529 16 A N 2.969 125.854 122.820 0.108 0.000 2.208 16 A HA 0.099 4.425 4.320 0.009 0.000 0.209 16 A C 1.103 178.716 177.584 0.048 0.000 1.161 16 A CA 0.652 52.765 52.037 0.126 0.000 0.782 16 A CB 0.003 19.135 19.000 0.221 0.000 0.816 16 A HN 0.449 nan 8.150 nan 0.000 0.477 17 K N -0.369 120.054 120.400 0.038 0.000 2.520 17 K HA 0.135 4.461 4.320 0.009 0.000 0.205 17 K C -0.851 175.797 176.600 0.080 0.000 1.035 17 K CA -0.101 56.197 56.287 0.018 0.000 1.188 17 K CB -0.523 31.972 32.500 -0.009 0.000 0.894 17 K HN 0.668 nan 8.250 nan 0.000 0.497 18 Y N 2.781 123.079 120.300 -0.004 0.000 2.556 18 Y HA -0.046 4.510 4.550 0.009 0.000 0.352 18 Y C 0.606 176.500 175.900 -0.011 0.000 1.006 18 Y CA -0.821 57.278 58.100 -0.002 0.000 1.277 18 Y CB 0.475 38.941 38.460 0.010 0.000 1.136 18 Y HN 0.085 nan 8.280 nan 0.000 0.523 19 S N 3.918 119.739 115.700 0.202 0.000 2.571 19 S HA -0.129 4.347 4.470 0.009 0.000 0.298 19 S C 1.195 175.800 174.600 0.007 0.000 1.280 19 S CA -0.329 57.914 58.200 0.071 0.000 1.052 19 S CB 0.626 63.861 63.200 0.058 0.000 0.799 19 S HN 0.841 nan 8.310 nan 0.000 0.501 20 L N 1.321 122.540 121.223 -0.006 0.000 2.051 20 L HA -0.195 4.150 4.340 0.009 0.000 0.214 20 L C 2.447 179.291 176.870 -0.044 0.000 1.076 20 L CA 1.945 56.771 54.840 -0.024 0.000 0.758 20 L CB -0.856 41.196 42.059 -0.012 0.000 0.890 20 L HN 0.713 nan 8.230 nan 0.000 0.433 21 D N -0.019 120.361 120.400 -0.032 0.000 2.123 21 D HA -0.206 4.440 4.640 0.009 0.000 0.196 21 D C 2.049 178.305 176.300 -0.072 0.000 0.992 21 D CA 1.474 55.451 54.000 -0.038 0.000 0.833 21 D CB -0.077 40.712 40.800 -0.019 0.000 0.954 21 D HN 0.522 nan 8.370 nan 0.000 0.455 22 E N 0.290 120.427 120.200 -0.105 0.000 2.072 22 E HA -0.081 4.275 4.350 0.009 0.000 0.191 22 E C 2.453 178.869 176.600 -0.307 0.000 0.985 22 E CA 0.384 56.658 56.400 -0.210 0.000 0.801 22 E CB 0.064 29.597 29.700 -0.278 0.000 0.750 22 E HN 0.312 nan 8.360 nan 0.000 0.452 23 I N 1.197 121.593 120.570 -0.289 0.000 2.202 23 I HA -0.235 3.940 4.170 0.009 0.000 0.242 23 I C 2.624 178.661 176.117 -0.133 0.000 1.091 23 I CA 0.841 61.999 61.300 -0.237 0.000 1.368 23 I CB -0.406 37.509 38.000 -0.142 0.000 1.058 23 I HN 0.057 nan 8.210 nan 0.000 0.410 24 A N 0.972 123.737 122.820 -0.091 0.000 1.917 24 A HA -0.287 4.039 4.320 0.009 0.000 0.219 24 A C 2.462 180.011 177.584 -0.058 0.000 1.182 24 A CA 2.135 54.139 52.037 -0.055 0.000 0.633 24 A CB -0.746 18.232 19.000 -0.037 0.000 0.819 24 A HN 0.394 nan 8.150 nan 0.000 0.448 25 R N -0.591 119.863 120.500 -0.076 0.000 2.075 25 R HA -0.124 4.222 4.340 0.009 0.000 0.232 25 R C 2.188 178.447 176.300 -0.068 0.000 1.126 25 R CA 1.611 57.672 56.100 -0.065 0.000 0.963 25 R CB -0.269 29.990 30.300 -0.068 0.000 0.858 25 R HN 0.707 nan 8.270 nan 0.000 0.435 26 E N 0.508 120.647 120.200 -0.101 0.000 2.031 26 E HA -0.174 4.181 4.350 0.009 0.000 0.193 26 E C 1.851 178.418 176.600 -0.055 0.000 0.994 26 E CA 1.685 58.032 56.400 -0.088 0.000 0.800 26 E CB -0.081 29.538 29.700 -0.134 0.000 0.752 26 E HN 0.582 nan 8.360 nan 0.000 0.447 27 I N -2.032 118.506 120.570 -0.053 0.000 3.684 27 I HA 0.186 4.362 4.170 0.009 0.000 0.304 27 I C -0.385 175.719 176.117 -0.021 0.000 1.278 27 I CA -0.187 61.096 61.300 -0.029 0.000 1.272 27 I CB 0.011 37.997 38.000 -0.023 0.000 1.029 27 I HN -0.081 nan 8.210 nan 0.000 0.458 28 R N 2.292 122.776 120.500 -0.027 0.000 2.992 28 R HA -0.098 4.248 4.340 0.009 0.000 0.263 28 R C -0.696 175.597 176.300 -0.011 0.000 0.902 28 R CA 1.169 57.258 56.100 -0.019 0.000 0.667 28 R CB -1.977 28.314 30.300 -0.014 0.000 1.504 28 R HN 0.872 nan 8.270 nan 0.000 0.489 29 I N -3.995 116.569 120.570 -0.011 0.000 3.004 29 I HA 0.714 4.889 4.170 0.009 0.000 0.305 29 I C -2.538 173.578 176.117 -0.001 0.000 1.312 29 I CA -3.296 58.003 61.300 -0.002 0.000 0.992 29 I CB 2.581 40.585 38.000 0.006 0.000 1.282 29 I HN -0.206 nan 8.210 nan 0.000 0.449 30 P HA 0.117 nan 4.420 nan 0.000 0.264 30 P C 0.107 177.413 177.300 0.011 0.000 1.193 30 P CA -0.175 62.928 63.100 0.005 0.000 0.763 30 P CB 0.788 32.492 31.700 0.007 0.000 0.810 31 K N 2.447 122.850 120.400 0.005 0.000 2.152 31 K HA -0.176 4.149 4.320 0.009 0.000 0.206 31 K C 1.676 178.290 176.600 0.023 0.000 1.048 31 K CA 1.999 58.291 56.287 0.007 0.000 0.933 31 K CB -0.159 32.341 32.500 0.000 0.000 0.721 31 K HN 0.531 nan 8.250 nan 0.000 0.447 32 S N -0.759 114.956 115.700 0.026 0.000 2.406 32 S HA -0.090 4.386 4.470 0.009 0.000 0.228 32 S C 1.873 176.519 174.600 0.078 0.000 1.020 32 S CA 1.430 59.655 58.200 0.041 0.000 0.965 32 S CB -0.399 62.814 63.200 0.022 0.000 0.798 32 S HN 0.266 nan 8.310 nan 0.000 0.488 33 T N 3.134 117.729 114.554 0.069 0.000 2.737 33 T HA 0.050 4.405 4.350 0.009 0.000 0.265 33 T C 1.702 176.482 174.700 0.134 0.000 1.038 33 T CA 1.245 63.412 62.100 0.112 0.000 1.144 33 T CB -0.651 68.258 68.868 0.069 0.000 0.866 33 T HN 0.308 nan 8.240 nan 0.000 0.434 34 L N 1.482 122.749 121.223 0.072 0.000 1.971 34 L HA -0.108 4.238 4.340 0.009 0.000 0.215 34 L C 2.573 179.472 176.870 0.048 0.000 1.072 34 L CA 2.210 57.077 54.840 0.046 0.000 0.758 34 L CB -1.273 40.797 42.059 0.019 0.000 0.889 34 L HN 0.209 nan 8.230 nan 0.000 0.433 35 S N -2.001 113.733 115.700 0.055 0.000 2.387 35 S HA -0.304 4.171 4.470 0.009 0.000 0.230 35 S C 2.036 176.676 174.600 0.067 0.000 1.035 35 S CA 1.613 59.844 58.200 0.051 0.000 1.014 35 S CB -0.729 62.503 63.200 0.054 0.000 0.836 35 S HN 0.674 nan 8.310 nan 0.000 0.466 36 Y N 1.912 122.217 120.300 0.008 0.000 2.114 36 Y HA -0.031 4.524 4.550 0.010 0.000 0.284 36 Y C 2.327 178.235 175.900 0.014 0.000 1.143 36 Y CA 1.900 60.006 58.100 0.010 0.000 1.135 36 Y CB -0.625 37.839 38.460 0.006 0.000 0.980 36 Y HN 0.171 nan 8.280 nan 0.000 0.499 37 R N 0.105 120.484 120.500 -0.200 0.000 2.091 37 R HA -0.169 4.177 4.340 0.009 0.000 0.238 37 R C 2.359 178.542 176.300 -0.194 0.000 1.136 37 R CA 2.111 58.065 56.100 -0.243 0.000 0.959 37 R CB -0.525 29.749 30.300 -0.043 0.000 0.856 37 R HN 0.421 nan 8.270 nan 0.000 0.437 38 I N 0.850 121.362 120.570 -0.096 0.000 2.226 38 I HA -0.301 3.874 4.170 0.009 0.000 0.245 38 I C 2.149 178.229 176.117 -0.063 0.000 1.100 38 I CA 1.430 62.706 61.300 -0.040 0.000 1.374 38 I CB -0.225 37.785 38.000 0.017 0.000 1.057 38 I HN 0.173 nan 8.210 nan 0.000 0.413 39 K N 0.745 121.079 120.400 -0.110 0.000 2.026 39 K HA -0.242 4.084 4.320 0.009 0.000 0.208 39 K C 2.133 178.637 176.600 -0.160 0.000 1.048 39 K CA 1.410 57.636 56.287 -0.101 0.000 0.929 39 K CB -0.173 32.277 32.500 -0.084 0.000 0.713 39 K HN 0.025 nan 8.250 nan 0.000 0.439 40 K N 1.808 122.013 120.400 -0.324 0.000 2.020 40 K HA -0.160 4.166 4.320 0.009 0.000 0.212 40 K C 1.880 178.390 176.600 -0.150 0.000 1.050 40 K CA 1.498 57.611 56.287 -0.292 0.000 0.929 40 K CB -0.554 31.683 32.500 -0.439 0.000 0.714 40 K HN 0.061 nan 8.250 nan 0.000 0.443 41 L N 0.480 121.624 121.223 -0.131 0.000 2.043 41 L HA -0.248 4.098 4.340 0.009 0.000 0.212 41 L C 2.430 179.257 176.870 -0.071 0.000 1.075 41 L CA 1.940 56.729 54.840 -0.084 0.000 0.752 41 L CB -0.547 41.470 42.059 -0.070 0.000 0.891 41 L HN 0.381 nan 8.230 nan 0.000 0.432 42 E N 0.145 120.310 120.200 -0.059 0.000 2.046 42 E HA -0.256 4.100 4.350 0.009 0.000 0.190 42 E C 2.049 178.627 176.600 -0.037 0.000 0.982 42 E CA 1.196 57.570 56.400 -0.044 0.000 0.800 42 E CB -0.091 29.610 29.700 0.003 0.000 0.756 42 E HN 0.338 nan 8.360 nan 0.000 0.449 43 K N 1.639 122.016 120.400 -0.038 0.000 2.034 43 K HA -0.232 4.094 4.320 0.009 0.000 0.214 43 K C 1.354 177.939 176.600 -0.026 0.000 1.051 43 K CA 2.236 58.507 56.287 -0.027 0.000 0.931 43 K CB -0.143 32.336 32.500 -0.035 0.000 0.715 43 K HN -0.070 nan 8.250 nan 0.000 0.446 44 D N -0.888 119.490 120.400 -0.036 0.000 2.371 44 D HA 0.061 4.707 4.640 0.009 0.000 0.221 44 D C 0.937 177.220 176.300 -0.028 0.000 0.986 44 D CA 1.269 55.252 54.000 -0.028 0.000 0.899 44 D CB 0.154 40.935 40.800 -0.032 0.000 0.902 44 D HN 0.606 nan 8.370 nan 0.000 0.530 45 G N -0.288 108.490 108.800 -0.037 0.000 2.136 45 G HA2 -0.309 3.656 3.960 0.009 0.000 0.242 45 G HA3 -0.309 3.656 3.960 0.009 0.000 0.242 45 G C 1.171 176.039 174.900 -0.054 0.000 0.989 45 G CA 0.417 45.492 45.100 -0.041 0.000 0.682 45 G HN 0.306 nan 8.290 nan 0.000 0.522 46 V N 0.154 120.031 119.914 -0.062 0.000 2.323 46 V HA 0.161 4.287 4.120 0.009 0.000 0.244 46 V C 1.737 177.768 176.094 -0.106 0.000 1.041 46 V CA 1.669 63.929 62.300 -0.067 0.000 1.025 46 V CB -0.106 31.681 31.823 -0.060 0.000 0.656 46 V HN 0.484 nan 8.190 nan 0.000 0.451 47 I N 0.945 121.435 120.570 -0.134 0.000 2.297 47 I HA 0.178 4.354 4.170 0.009 0.000 0.291 47 I C 0.973 176.952 176.117 -0.230 0.000 1.033 47 I CA -0.007 61.154 61.300 -0.231 0.000 1.253 47 I CB 1.155 38.997 38.000 -0.262 0.000 1.396 47 I HN 0.160 nan 8.210 nan 0.000 0.476 48 K N 4.482 124.735 120.400 -0.245 0.000 2.400 48 K HA 0.299 4.625 4.320 0.009 0.000 0.194 48 K C 0.781 177.250 176.600 -0.218 0.000 1.033 48 K CA -0.036 56.147 56.287 -0.173 0.000 1.021 48 K CB 0.518 32.954 32.500 -0.107 0.000 0.808 48 K HN 0.843 nan 8.250 nan 0.000 0.505 49 G N 0.035 108.564 108.800 -0.452 0.000 2.313 49 G HA2 0.246 4.211 3.960 0.009 0.000 0.296 49 G HA3 0.246 4.211 3.960 0.009 0.000 0.296 49 G C -2.165 172.216 174.900 -0.864 0.000 1.356 49 G CA -0.997 43.819 45.100 -0.473 0.000 0.833 49 G HN 0.024 nan 8.290 nan 0.000 0.552 50 Y N -0.172 119.986 120.300 -0.237 0.000 2.376 50 Y HA 0.704 5.260 4.550 0.010 0.000 0.340 50 Y C -0.142 175.790 175.900 0.054 0.000 0.965 50 Y CA -0.653 57.338 58.100 -0.183 0.000 1.078 50 Y CB 1.968 40.399 38.460 -0.049 0.000 1.193 50 Y HN 0.555 nan 8.280 nan 0.000 0.452 51 Y N 0.596 120.970 120.300 0.124 0.000 2.598 51 Y HA 0.798 5.353 4.550 0.009 0.000 0.340 51 Y C -0.140 175.814 175.900 0.089 0.000 1.038 51 Y CA -1.932 56.217 58.100 0.081 0.000 1.100 51 Y CB 1.877 40.362 38.460 0.040 0.000 1.281 51 Y HN 0.603 nan 8.280 nan 0.000 0.488 52 A N 1.162 124.129 122.820 0.246 0.000 2.290 52 A HA 0.325 4.650 4.320 0.009 0.000 0.310 52 A C -1.726 175.966 177.584 0.181 0.000 1.202 52 A CA -0.391 51.742 52.037 0.160 0.000 0.837 52 A CB 0.014 19.065 19.000 0.084 0.000 1.139 52 A HN 0.626 nan 8.150 nan 0.000 0.509 53 Y N 4.288 124.609 120.300 0.034 0.000 2.504 53 Y HA 0.487 5.042 4.550 0.009 0.000 0.351 53 Y C -0.393 175.495 175.900 -0.020 0.000 0.988 53 Y CA -1.089 57.011 58.100 0.001 0.000 1.239 53 Y CB -0.041 38.417 38.460 -0.003 0.000 1.128 53 Y HN 0.504 nan 8.280 nan 0.000 0.525 54 I N 5.855 126.243 120.570 -0.304 0.000 2.353 54 I HA 0.131 4.306 4.170 0.009 0.000 0.293 54 I C -0.000 175.800 176.117 -0.528 0.000 0.992 54 I CA -0.875 60.218 61.300 -0.347 0.000 1.268 54 I CB 1.021 38.914 38.000 -0.178 0.000 1.387 54 I HN 0.568 nan 8.210 nan 0.000 0.478 55 N N 8.412 126.847 118.700 -0.442 0.000 2.431 55 N HA 0.130 4.875 4.740 0.009 0.000 0.265 55 N C -1.919 173.464 175.510 -0.213 0.000 1.184 55 N CA -1.432 51.403 53.050 -0.358 0.000 0.943 55 N CB 1.064 39.409 38.487 -0.236 0.000 1.080 55 N HN 0.239 nan 8.380 nan 0.000 0.477 56 P HA -0.128 nan 4.420 nan 0.000 0.216 56 P C 0.713 177.972 177.300 -0.069 0.000 1.150 56 P CA 1.387 64.421 63.100 -0.110 0.000 0.837 56 P CB 0.115 31.761 31.700 -0.091 0.000 0.786 57 A N -0.511 122.270 122.820 -0.064 0.000 1.902 57 A HA -0.188 4.138 4.320 0.009 0.000 0.217 57 A C 2.280 179.841 177.584 -0.038 0.000 1.181 57 A CA 2.123 54.137 52.037 -0.038 0.000 0.623 57 A CB -1.585 17.394 19.000 -0.034 0.000 0.818 57 A HN 0.140 nan 8.150 nan 0.000 0.443 58 S N -0.448 115.217 115.700 -0.059 0.000 2.465 58 S HA -0.061 4.414 4.470 0.009 0.000 0.241 58 S C 1.210 175.785 174.600 -0.041 0.000 1.000 58 S CA 1.259 59.427 58.200 -0.053 0.000 0.964 58 S CB -0.289 62.866 63.200 -0.074 0.000 0.763 58 S HN 0.502 nan 8.310 nan 0.000 0.512 59 L N 0.532 121.731 121.223 -0.041 0.000 2.857 59 L HA 0.314 4.660 4.340 0.009 0.000 0.249 59 L C -0.103 176.764 176.870 -0.004 0.000 1.172 59 L CA -0.186 54.639 54.840 -0.025 0.000 0.980 59 L CB -0.489 41.549 42.059 -0.035 0.000 1.299 59 L HN 0.206 nan 8.230 nan 0.000 0.535 60 N N 0.309 119.008 118.700 -0.001 0.000 2.754 60 N HA -0.194 4.552 4.740 0.009 0.000 0.248 60 N C -0.307 175.226 175.510 0.039 0.000 1.093 60 N CA 0.116 53.178 53.050 0.019 0.000 0.699 60 N CB -1.186 37.316 38.487 0.026 0.000 1.016 60 N HN 0.257 nan 8.380 nan 0.000 0.552 61 L N 0.225 121.462 121.223 0.025 0.000 2.375 61 L HA 0.152 4.498 4.340 0.009 0.000 0.276 61 L C 1.070 177.971 176.870 0.052 0.000 1.162 61 L CA -0.048 54.816 54.840 0.041 0.000 0.991 61 L CB 0.546 42.605 42.059 -0.001 0.000 1.315 61 L HN 0.132 nan 8.230 nan 0.000 0.431 62 D N 0.768 121.226 120.400 0.096 0.000 2.338 62 D HA -0.087 4.558 4.640 0.009 0.000 0.208 62 D C 0.105 176.474 176.300 0.115 0.000 0.997 62 D CA 0.557 54.614 54.000 0.094 0.000 0.880 62 D CB 0.358 41.223 40.800 0.108 0.000 0.980 62 D HN 0.254 nan 8.370 nan 0.000 0.509 63 Y N 1.615 121.934 120.300 0.032 0.000 2.650 63 Y HA 0.266 4.822 4.550 0.009 0.000 0.343 63 Y C -0.484 175.414 175.900 -0.004 0.000 1.078 63 Y CA -0.773 57.330 58.100 0.005 0.000 1.356 63 Y CB 0.004 38.494 38.460 0.050 0.000 1.204 63 Y HN -0.134 nan 8.280 nan 0.000 0.508 64 I N 6.606 127.087 120.570 -0.148 0.000 2.331 64 I HA 0.343 4.519 4.170 0.009 0.000 0.292 64 I C -0.183 175.818 176.117 -0.194 0.000 0.998 64 I CA -0.830 60.413 61.300 -0.094 0.000 1.267 64 I CB 0.714 38.689 38.000 -0.042 0.000 1.386 64 I HN 0.236 nan 8.210 nan 0.000 0.476 65 V N 5.010 124.841 119.914 -0.139 0.000 2.962 65 V HA 0.686 4.812 4.120 0.009 0.000 0.313 65 V C -0.604 175.416 176.094 -0.123 0.000 1.099 65 V CA -0.756 61.435 62.300 -0.182 0.000 0.971 65 V CB 2.821 34.497 31.823 -0.245 0.000 1.028 65 V HN 0.487 nan 8.190 nan 0.000 0.430 66 I N 2.394 122.913 120.570 -0.086 0.000 2.439 66 I HA 0.516 4.691 4.170 0.009 0.000 0.283 66 I C -0.398 175.727 176.117 0.013 0.000 1.023 66 I CA -0.137 61.136 61.300 -0.045 0.000 1.100 66 I CB 2.148 40.132 38.000 -0.026 0.000 1.238 66 I HN 0.753 nan 8.210 nan 0.000 0.445 67 T N 3.688 118.281 114.554 0.065 0.000 2.807 67 T HA 0.360 4.715 4.350 0.009 0.000 0.279 67 T C -0.093 174.711 174.700 0.172 0.000 0.993 67 T CA -0.541 61.659 62.100 0.167 0.000 0.970 67 T CB 1.690 70.769 68.868 0.351 0.000 0.950 67 T HN 0.387 nan 8.240 nan 0.000 0.441 68 S N 2.132 117.922 115.700 0.150 0.000 2.480 68 S HA 0.592 5.068 4.470 0.009 0.000 0.286 68 S C -0.261 174.437 174.600 0.163 0.000 1.180 68 S CA -0.711 57.575 58.200 0.142 0.000 1.075 68 S CB 0.800 64.056 63.200 0.095 0.000 0.996 68 S HN 0.510 nan 8.310 nan 0.000 0.487 69 V N 4.379 124.414 119.914 0.201 0.000 2.531 69 V HA 0.403 4.529 4.120 0.009 0.000 0.301 69 V C -0.303 175.913 176.094 0.203 0.000 1.034 69 V CA -0.902 61.509 62.300 0.185 0.000 0.865 69 V CB 1.664 33.593 31.823 0.177 0.000 0.995 69 V HN 0.721 nan 8.190 nan 0.000 0.424 70 K N 3.094 123.574 120.400 0.134 0.000 2.183 70 K HA 0.803 5.128 4.320 0.009 0.000 0.274 70 K C -0.106 176.538 176.600 0.072 0.000 1.009 70 K CA -0.260 56.100 56.287 0.123 0.000 0.888 70 K CB 2.055 34.626 32.500 0.118 0.000 1.078 70 K HN 0.829 nan 8.250 nan 0.000 0.459 71 A N 3.076 125.890 122.820 -0.010 0.000 2.306 71 A HA 0.345 4.671 4.320 0.009 0.000 0.330 71 A C -0.557 176.969 177.584 -0.097 0.000 1.146 71 A CA -0.760 51.179 52.037 -0.163 0.000 0.827 71 A CB 0.549 19.260 19.000 -0.481 0.000 1.178 71 A HN 0.659 nan 8.150 nan 0.000 0.490 72 K N 1.010 121.390 120.400 -0.033 0.000 2.298 72 K HA 0.267 4.593 4.320 0.009 0.000 0.280 72 K C -1.220 175.570 176.600 0.317 0.000 1.032 72 K CA 0.242 56.618 56.287 0.148 0.000 0.958 72 K CB 0.429 32.941 32.500 0.021 0.000 0.978 72 K HN 0.614 nan 8.250 nan 0.000 0.472 73 Y N 0.691 121.186 120.300 0.326 0.000 2.314 73 Y HA 0.345 4.899 4.550 0.006 0.000 0.334 73 Y C 1.213 177.287 175.900 0.290 0.000 1.266 73 Y CA 0.906 59.221 58.100 0.358 0.000 1.391 73 Y CB 1.246 39.842 38.460 0.227 0.000 1.306 73 Y HN 0.867 nan 8.280 nan 0.000 0.558 74 G N 1.085 110.035 108.800 0.249 0.000 2.479 74 G HA2 -0.023 3.943 3.960 0.009 0.000 0.686 74 G HA3 -0.023 3.943 3.960 0.009 0.000 0.686 74 G C -0.241 174.437 174.900 -0.371 0.000 1.295 74 G CA -0.570 44.510 45.100 -0.034 0.000 0.922 74 G HN 0.657 nan 8.290 nan 0.000 0.582 75 K N -1.139 119.014 120.400 -0.412 0.000 1.830 75 K HA -0.348 3.977 4.320 0.009 0.000 0.112 75 K C 1.197 177.627 176.600 -0.282 0.000 1.153 75 K CA 2.063 58.091 56.287 -0.432 0.000 0.408 75 K CB -0.855 31.190 32.500 -0.758 0.000 0.588 75 K HN 0.737 nan 8.250 nan 0.000 0.935 76 N N -0.511 118.033 118.700 -0.260 0.000 2.197 76 N HA 0.155 4.900 4.740 0.009 0.000 0.228 76 N C 1.000 176.549 175.510 0.064 0.000 1.212 76 N CA -0.153 52.855 53.050 -0.069 0.000 0.883 76 N CB 0.378 38.843 38.487 -0.036 0.000 1.107 76 N HN 0.354 nan 8.380 nan 0.000 0.519 77 Y N 0.385 120.706 120.300 0.035 0.000 2.062 77 Y HA -0.384 4.171 4.550 0.008 0.000 0.273 77 Y C 2.125 178.024 175.900 -0.002 0.000 1.206 77 Y CA 1.435 59.542 58.100 0.011 0.000 1.125 77 Y CB -0.400 38.072 38.460 0.020 0.000 0.951 77 Y HN 0.333 nan 8.280 nan 0.000 0.501 78 H N -0.792 118.332 119.070 0.090 0.000 2.254 78 H HA -0.212 4.349 4.556 0.007 0.000 0.294 78 H C 2.297 177.646 175.328 0.037 0.000 1.071 78 H CA 2.285 58.350 56.048 0.028 0.000 1.228 78 H CB -0.864 28.797 29.762 -0.169 0.000 1.358 78 H HN 0.037 nan 8.280 nan 0.000 0.495 79 V N 0.822 120.794 119.914 0.096 0.000 2.380 79 V HA -0.289 3.837 4.120 0.009 0.000 0.251 79 V C 2.061 178.154 176.094 -0.002 0.000 1.063 79 V CA 2.217 64.533 62.300 0.026 0.000 1.055 79 V CB -0.499 31.320 31.823 -0.007 0.000 0.657 79 V HN 0.504 nan 8.190 nan 0.000 0.455 80 E N -0.349 119.856 120.200 0.009 0.000 2.072 80 E HA -0.227 4.128 4.350 0.009 0.000 0.191 80 E C 2.134 178.674 176.600 -0.100 0.000 0.985 80 E CA 1.289 57.675 56.400 -0.023 0.000 0.801 80 E CB -0.247 29.469 29.700 0.026 0.000 0.750 80 E HN 0.448 nan 8.360 nan 0.000 0.452 81 L N 0.867 122.010 121.223 -0.133 0.000 2.046 81 L HA -0.055 4.290 4.340 0.009 0.000 0.208 81 L C 2.137 178.693 176.870 -0.523 0.000 1.077 81 L CA 2.196 56.864 54.840 -0.286 0.000 0.747 81 L CB -0.953 40.942 42.059 -0.273 0.000 0.896 81 L HN 0.093 nan 8.230 nan 0.000 0.432 82 G N -0.463 107.954 108.800 -0.639 0.000 2.446 82 G HA2 -0.320 3.646 3.960 0.009 0.000 0.217 82 G HA3 -0.320 3.646 3.960 0.009 0.000 0.217 82 G C 1.431 176.129 174.900 -0.338 0.000 1.168 82 G CA 0.889 45.543 45.100 -0.743 0.000 0.771 82 G HN 0.501 nan 8.290 nan 0.000 0.551 83 N N 0.751 119.335 118.700 -0.193 0.000 2.244 83 N HA -0.047 4.698 4.740 0.009 0.000 0.183 83 N C 2.110 177.544 175.510 -0.126 0.000 1.016 83 N CA 0.863 53.840 53.050 -0.120 0.000 0.866 83 N CB -0.210 38.233 38.487 -0.074 0.000 0.980 83 N HN 0.398 nan 8.380 nan 0.000 0.430 84 K N 0.747 121.053 120.400 -0.157 0.000 2.148 84 K HA 0.043 4.368 4.320 0.009 0.000 0.204 84 K C 2.067 178.577 176.600 -0.150 0.000 1.050 84 K CA 0.562 56.766 56.287 -0.140 0.000 0.942 84 K CB -0.046 32.363 32.500 -0.151 0.000 0.724 84 K HN 0.136 nan 8.250 nan 0.000 0.446 85 L N 0.356 121.455 121.223 -0.207 0.000 2.109 85 L HA -0.082 4.264 4.340 0.009 0.000 0.207 85 L C 2.437 179.257 176.870 -0.084 0.000 1.086 85 L CA 0.758 55.496 54.840 -0.170 0.000 0.760 85 L CB -0.426 41.478 42.059 -0.258 0.000 0.910 85 L HN 0.150 nan 8.230 nan 0.000 0.437 86 A N 0.135 122.894 122.820 -0.101 0.000 2.119 86 A HA -0.176 4.150 4.320 0.009 0.000 0.217 86 A C 2.076 179.648 177.584 -0.020 0.000 1.153 86 A CA 1.164 53.167 52.037 -0.056 0.000 0.692 86 A CB -0.372 18.589 19.000 -0.064 0.000 0.799 86 A HN 0.647 nan 8.150 nan 0.000 0.458 87 Q N -0.581 119.204 119.800 -0.026 0.000 2.282 87 Q HA 0.323 4.669 4.340 0.009 0.000 0.206 87 Q C -0.157 175.853 176.000 0.017 0.000 0.878 87 Q CA -0.238 55.562 55.803 -0.006 0.000 0.944 87 Q CB -0.216 28.508 28.738 -0.022 0.000 1.100 87 Q HN 0.551 nan 8.270 nan 0.000 0.509 88 I N 3.760 124.352 120.570 0.037 0.000 2.471 88 I HA 0.185 4.361 4.170 0.009 0.000 0.286 88 I C -2.089 174.119 176.117 0.152 0.000 1.079 88 I CA -2.337 59.015 61.300 0.086 0.000 1.398 88 I CB 0.620 38.691 38.000 0.117 0.000 1.403 88 I HN -0.006 nan 8.210 nan 0.000 0.530 89 P HA 0.054 nan 4.420 nan 0.000 0.265 89 P C 0.813 178.281 177.300 0.280 0.000 1.193 89 P CA 0.596 63.799 63.100 0.171 0.000 0.765 89 P CB 0.666 32.457 31.700 0.152 0.000 0.823 90 G N 1.224 110.110 108.800 0.142 0.000 2.254 90 G HA2 -0.209 3.756 3.960 0.009 0.000 0.225 90 G HA3 -0.209 3.756 3.960 0.009 0.000 0.225 90 G C -0.014 174.855 174.900 -0.051 0.000 1.003 90 G CA -0.218 44.833 45.100 -0.083 0.000 0.622 90 G HN 0.539 nan 8.290 nan 0.000 0.507 91 V N 3.230 123.202 119.914 0.098 0.000 2.408 91 V HA 0.412 4.537 4.120 0.009 0.000 0.267 91 V C 1.305 177.439 176.094 0.067 0.000 1.047 91 V CA 0.430 62.755 62.300 0.041 0.000 0.937 91 V CB 0.391 32.280 31.823 0.110 0.000 0.999 91 V HN 0.564 nan 8.190 nan 0.000 0.472 92 W N 3.732 125.022 121.300 -0.017 0.000 3.058 92 W HA 0.534 5.201 4.660 0.013 0.000 0.306 92 W C 0.206 176.711 176.519 -0.024 0.000 1.188 92 W CA 0.213 57.545 57.345 -0.021 0.000 1.651 92 W CB 0.594 30.041 29.460 -0.021 0.000 1.051 92 W HN 0.610 nan 8.180 nan 0.000 0.592 93 G N 1.652 110.147 108.800 -0.508 0.000 2.732 93 G HA2 0.496 4.462 3.960 0.009 0.000 0.295 93 G HA3 0.496 4.462 3.960 0.009 0.000 0.295 93 G C -2.112 172.500 174.900 -0.480 0.000 1.456 93 G CA -0.385 44.374 45.100 -0.568 0.000 1.050 93 G HN -0.095 nan 8.290 nan 0.000 0.525 94 V N 2.527 122.117 119.914 -0.539 0.000 2.569 94 V HA 0.518 4.644 4.120 0.009 0.000 0.301 94 V C -1.364 174.538 176.094 -0.320 0.000 1.044 94 V CA -0.799 61.355 62.300 -0.244 0.000 0.874 94 V CB 1.139 32.901 31.823 -0.102 0.000 1.002 94 V HN 0.714 nan 8.190 nan 0.000 0.424 95 Y N 3.995 124.417 120.300 0.203 0.000 2.425 95 Y HA 0.633 5.188 4.550 0.009 0.000 0.344 95 Y C -0.563 175.494 175.900 0.262 0.000 0.969 95 Y CA -0.901 57.317 58.100 0.196 0.000 1.052 95 Y CB 2.084 40.595 38.460 0.085 0.000 1.215 95 Y HN 0.601 nan 8.280 nan 0.000 0.451 96 F N 4.916 124.953 119.950 0.145 0.000 2.404 96 F HA 0.655 5.190 4.527 0.013 0.000 0.354 96 F C -0.491 175.265 175.800 -0.073 0.000 1.122 96 F CA -1.248 56.640 58.000 -0.185 0.000 1.080 96 F CB 0.408 39.252 39.000 -0.260 0.000 1.131 96 F HN 0.278 nan 8.300 nan 0.000 0.471 97 V N 4.860 124.427 119.914 -0.577 0.000 3.046 97 V HA 0.640 4.766 4.120 0.009 0.000 0.316 97 V C -0.867 174.906 176.094 -0.535 0.000 1.104 97 V CA -1.196 60.856 62.300 -0.413 0.000 1.006 97 V CB 1.853 33.557 31.823 -0.199 0.000 1.058 97 V HN 0.677 nan 8.190 nan 0.000 0.440 98 L N 2.652 123.689 121.223 -0.310 0.000 2.357 98 L HA 0.898 5.243 4.340 0.009 0.000 0.273 98 L C 0.948 177.724 176.870 -0.156 0.000 1.080 98 L CA 0.645 55.345 54.840 -0.233 0.000 0.803 98 L CB 0.995 42.968 42.059 -0.144 0.000 1.174 98 L HN 1.314 nan 8.230 nan 0.000 0.443 99 G N 1.766 110.496 108.800 -0.117 0.000 2.233 99 G HA2 -0.145 3.821 3.960 0.009 0.000 0.162 99 G HA3 -0.145 3.821 3.960 0.009 0.000 0.162 99 G C -0.158 174.715 174.900 -0.046 0.000 1.327 99 G CA -0.151 44.907 45.100 -0.071 0.000 1.187 99 G HN 0.493 nan 8.290 nan 0.000 0.479 100 D N 0.849 121.233 120.400 -0.028 0.000 2.216 100 D HA 0.068 4.713 4.640 0.009 0.000 0.208 100 D C 0.807 177.120 176.300 0.022 0.000 0.960 100 D CA 0.530 54.534 54.000 0.005 0.000 0.861 100 D CB 0.082 40.889 40.800 0.011 0.000 0.985 100 D HN 0.266 nan 8.370 nan 0.000 0.493 101 N N 0.935 119.632 118.700 -0.006 0.000 2.447 101 N HA 0.077 4.823 4.740 0.009 0.000 0.271 101 N C 0.494 175.968 175.510 -0.059 0.000 1.226 101 N CA -0.125 52.932 53.050 0.012 0.000 0.980 101 N CB 1.333 39.835 38.487 0.024 0.000 1.206 101 N HN -0.072 nan 8.380 nan 0.000 0.558 102 D N -0.559 119.827 120.400 -0.023 0.000 2.615 102 D HA 0.171 4.817 4.640 0.009 0.000 0.259 102 D C -0.222 175.881 176.300 -0.329 0.000 0.999 102 D CA 0.910 54.809 54.000 -0.168 0.000 0.938 102 D CB 0.428 41.302 40.800 0.124 0.000 1.121 102 D HN 0.278 nan 8.370 nan 0.000 0.487 103 F N 0.643 120.697 119.950 0.173 0.000 2.546 103 F HA 0.424 4.956 4.527 0.009 0.000 0.320 103 F C -0.045 175.832 175.800 0.128 0.000 1.076 103 F CA -0.971 57.144 58.000 0.193 0.000 0.928 103 F CB 2.165 41.270 39.000 0.174 0.000 1.189 103 F HN -0.296 nan 8.300 nan 0.000 0.465 104 I N 3.749 124.523 120.570 0.341 0.000 2.389 104 I HA 0.397 4.573 4.170 0.009 0.000 0.288 104 I C -0.750 175.522 176.117 0.258 0.000 0.999 104 I CA -0.768 60.675 61.300 0.238 0.000 1.129 104 I CB 1.444 39.542 38.000 0.163 0.000 1.288 104 I HN 0.177 nan 8.210 nan 0.000 0.444 105 V N 6.783 126.796 119.914 0.165 0.000 2.448 105 V HA 0.489 4.615 4.120 0.009 0.000 0.295 105 V C 0.160 176.197 176.094 -0.096 0.000 1.025 105 V CA -0.643 61.698 62.300 0.068 0.000 0.859 105 V CB 1.895 33.839 31.823 0.201 0.000 0.988 105 V HN 0.527 nan 8.190 nan 0.000 0.431 106 M N 4.414 123.803 119.600 -0.352 0.000 2.180 106 M HA 0.831 5.317 4.480 0.009 0.000 0.350 106 M C -0.132 175.761 176.300 -0.679 0.000 1.125 106 M CA -0.227 54.695 55.300 -0.630 0.000 1.031 106 M CB 1.295 33.060 32.600 -1.393 0.000 1.623 106 M HN 0.752 nan 8.290 nan 0.000 0.451 107 A N 3.875 126.479 122.820 -0.361 0.000 2.594 107 A HA 0.952 5.278 4.320 0.009 0.000 0.291 107 A C -0.991 176.512 177.584 -0.135 0.000 1.105 107 A CA -0.914 50.977 52.037 -0.243 0.000 0.694 107 A CB 2.195 21.034 19.000 -0.268 0.000 1.291 107 A HN 0.835 nan 8.150 nan 0.000 0.410 108 R N -0.283 120.007 120.500 -0.350 0.000 2.673 108 R HA 0.679 5.024 4.340 0.009 0.000 0.281 108 R C -2.016 173.830 176.300 -0.758 0.000 0.991 108 R CA -0.494 55.433 56.100 -0.287 0.000 0.896 108 R CB 1.902 32.163 30.300 -0.066 0.000 1.201 108 R HN 0.687 nan 8.270 nan 0.000 0.457 109 Y N -0.106 120.295 120.300 0.169 0.000 2.625 109 Y HA 0.287 4.842 4.550 0.008 0.000 0.338 109 Y C 0.841 176.831 175.900 0.150 0.000 1.123 109 Y CA -1.141 57.061 58.100 0.170 0.000 1.046 109 Y CB 1.742 40.342 38.460 0.233 0.000 1.299 109 Y HN 0.356 nan 8.280 nan 0.000 0.464 110 K N -0.067 120.496 120.400 0.273 0.000 2.116 110 K HA 0.076 4.402 4.320 0.009 0.000 0.203 110 K C 0.242 176.939 176.600 0.162 0.000 1.052 110 K CA 1.531 57.919 56.287 0.168 0.000 0.952 110 K CB 0.175 32.743 32.500 0.114 0.000 0.729 110 K HN 0.796 nan 8.250 nan 0.000 0.446 111 T N -3.619 111.016 114.554 0.136 0.000 2.754 111 T HA 0.264 4.620 4.350 0.009 0.000 0.296 111 T C 0.521 175.040 174.700 -0.301 0.000 1.205 111 T CA -1.020 61.072 62.100 -0.014 0.000 1.009 111 T CB 2.177 71.027 68.868 -0.029 0.000 1.368 111 T HN -0.031 nan 8.240 nan 0.000 0.509 112 R N 0.387 120.505 120.500 -0.636 0.000 2.073 112 R HA -0.119 4.227 4.340 0.009 0.000 0.234 112 R C 1.822 177.959 176.300 -0.272 0.000 1.134 112 R CA 2.204 57.773 56.100 -0.884 0.000 0.952 112 R CB -0.488 29.471 30.300 -0.567 0.000 0.850 112 R HN 0.784 nan 8.270 nan 0.000 0.433 113 E N 0.524 120.625 120.200 -0.166 0.000 2.058 113 E HA -0.242 4.114 4.350 0.009 0.000 0.194 113 E C 1.838 178.377 176.600 -0.101 0.000 0.997 113 E CA 1.811 58.153 56.400 -0.096 0.000 0.801 113 E CB -0.189 29.472 29.700 -0.065 0.000 0.746 113 E HN 0.489 nan 8.360 nan 0.000 0.450 114 E N -0.161 119.992 120.200 -0.078 0.000 2.058 114 E HA -0.246 4.110 4.350 0.009 0.000 0.194 114 E C 1.877 178.316 176.600 -0.268 0.000 0.997 114 E CA 1.187 57.538 56.400 -0.082 0.000 0.801 114 E CB -0.238 29.494 29.700 0.053 0.000 0.746 114 E HN 0.287 nan 8.360 nan 0.000 0.450 115 F N 1.069 120.766 119.950 -0.422 0.000 2.065 115 F HA -0.299 4.232 4.527 0.007 0.000 0.298 115 F C 2.106 177.722 175.800 -0.308 0.000 1.112 115 F CA 1.758 59.418 58.000 -0.565 0.000 1.212 115 F CB -0.299 38.585 39.000 -0.194 0.000 0.975 115 F HN 0.080 nan 8.300 nan 0.000 0.476 116 M N 0.418 119.788 119.600 -0.383 0.000 2.065 116 M HA -0.225 4.261 4.480 0.009 0.000 0.259 116 M C 2.344 178.446 176.300 -0.329 0.000 1.069 116 M CA 2.135 57.204 55.300 -0.384 0.000 1.110 116 M CB -1.598 30.919 32.600 -0.139 0.000 1.328 116 M HN 0.438 nan 8.290 nan 0.000 0.405 117 E N 0.304 120.360 120.200 -0.240 0.000 2.072 117 E HA -0.176 4.179 4.350 0.009 0.000 0.191 117 E C 1.874 178.358 176.600 -0.194 0.000 0.985 117 E CA 1.143 57.434 56.400 -0.182 0.000 0.801 117 E CB 0.204 29.831 29.700 -0.121 0.000 0.750 117 E HN 0.485 nan 8.360 nan 0.000 0.452 118 K N -0.845 119.409 120.400 -0.243 0.000 2.128 118 K HA -0.009 4.317 4.320 0.009 0.000 0.202 118 K C 1.821 178.328 176.600 -0.155 0.000 1.050 118 K CA 0.848 57.031 56.287 -0.173 0.000 0.966 118 K CB -0.002 32.424 32.500 -0.123 0.000 0.759 118 K HN 0.101 nan 8.250 nan 0.000 0.454 119 F N 1.085 120.739 119.950 -0.493 0.000 2.287 119 F HA 0.129 4.659 4.527 0.006 0.000 0.276 119 F C 1.859 177.419 175.800 -0.399 0.000 1.047 119 F CA 0.346 58.118 58.000 -0.380 0.000 1.194 119 F CB -0.255 38.519 39.000 -0.376 0.000 1.118 119 F HN -0.208 nan 8.300 nan 0.000 0.556 120 L N 0.536 121.437 121.223 -0.537 0.000 1.970 120 L HA -0.258 4.088 4.340 0.009 0.000 0.212 120 L C 2.379 179.042 176.870 -0.347 0.000 1.071 120 L CA 2.117 56.682 54.840 -0.459 0.000 0.751 120 L CB -0.685 41.110 42.059 -0.439 0.000 0.889 120 L HN 0.259 nan 8.230 nan 0.000 0.432 121 E N -0.639 119.389 120.200 -0.287 0.000 2.097 121 E HA -0.267 4.088 4.350 0.009 0.000 0.196 121 E C 2.313 178.785 176.600 -0.214 0.000 1.000 121 E CA 1.198 57.474 56.400 -0.206 0.000 0.804 121 E CB -0.050 29.550 29.700 -0.167 0.000 0.740 121 E HN 0.376 nan 8.360 nan 0.000 0.454 122 R N 0.255 120.603 120.500 -0.254 0.000 2.070 122 R HA -0.128 4.217 4.340 0.009 0.000 0.233 122 R C 2.491 178.623 176.300 -0.280 0.000 1.137 122 R CA 1.314 57.271 56.100 -0.239 0.000 0.945 122 R CB -0.488 29.670 30.300 -0.237 0.000 0.845 122 R HN 0.082 nan 8.270 nan 0.000 0.430 123 V N 1.526 121.192 119.914 -0.413 0.000 2.287 123 V HA -0.283 3.842 4.120 0.009 0.000 0.248 123 V C 2.331 178.273 176.094 -0.252 0.000 1.053 123 V CA 1.866 63.923 62.300 -0.404 0.000 1.027 123 V CB -0.389 31.069 31.823 -0.608 0.000 0.646 123 V HN 0.369 nan 8.190 nan 0.000 0.447 124 M N 0.662 120.133 119.600 -0.215 0.000 2.446 124 M HA -0.106 4.379 4.480 0.009 0.000 0.263 124 M C 2.073 178.297 176.300 -0.126 0.000 1.066 124 M CA 1.763 56.978 55.300 -0.141 0.000 1.087 124 M CB -0.479 32.052 32.600 -0.115 0.000 1.406 124 M HN 0.580 nan 8.290 nan 0.000 0.459 125 S N -0.210 115.405 115.700 -0.142 0.000 2.524 125 S HA 0.203 4.678 4.470 0.009 0.000 0.216 125 S C 0.680 175.206 174.600 -0.122 0.000 0.987 125 S CA -0.361 57.767 58.200 -0.119 0.000 0.909 125 S CB -0.374 62.758 63.200 -0.114 0.000 0.781 125 S HN 0.364 nan 8.310 nan 0.000 0.521 126 I N 3.241 123.724 120.570 -0.145 0.000 2.517 126 I HA 0.180 4.356 4.170 0.009 0.000 0.285 126 I C -1.581 174.449 176.117 -0.145 0.000 1.106 126 I CA -1.976 59.236 61.300 -0.148 0.000 1.402 126 I CB 1.224 39.122 38.000 -0.171 0.000 1.399 126 I HN 0.054 nan 8.210 nan 0.000 0.535 127 P HA -0.171 nan 4.420 nan 0.000 0.215 127 P C 0.894 178.056 177.300 -0.230 0.000 1.157 127 P CA 1.223 64.221 63.100 -0.171 0.000 0.868 127 P CB 0.189 31.786 31.700 -0.172 0.000 0.788 128 E N -0.885 119.147 120.200 -0.280 0.000 2.463 128 E HA -0.046 4.310 4.350 0.009 0.000 0.201 128 E C 0.269 176.750 176.600 -0.200 0.000 1.045 128 E CA 0.338 56.539 56.400 -0.332 0.000 0.872 128 E CB -0.818 28.718 29.700 -0.273 0.000 0.797 128 E HN 0.086 nan 8.360 nan 0.000 0.538 129 V N 1.975 121.796 119.914 -0.155 0.000 2.427 129 V HA -0.005 4.120 4.120 0.009 0.000 0.268 129 V C 1.325 177.381 176.094 -0.064 0.000 1.046 129 V CA 0.041 62.281 62.300 -0.100 0.000 0.970 129 V CB 1.261 33.023 31.823 -0.102 0.000 1.001 129 V HN 0.059 nan 8.190 nan 0.000 0.476 130 E N 4.717 124.903 120.200 -0.022 0.000 2.042 130 E HA 0.080 4.435 4.350 0.009 0.000 0.189 130 E C 0.959 177.569 176.600 0.018 0.000 0.974 130 E CA 0.961 57.368 56.400 0.011 0.000 0.806 130 E CB 0.322 30.060 29.700 0.062 0.000 0.769 130 E HN 0.652 nan 8.360 nan 0.000 0.451 131 R N -1.434 119.085 120.500 0.031 0.000 2.663 131 R HA 0.698 5.044 4.340 0.009 0.000 0.267 131 R C -1.919 174.412 176.300 0.053 0.000 1.038 131 R CA -0.112 56.011 56.100 0.038 0.000 0.886 131 R CB 1.834 32.164 30.300 0.050 0.000 1.249 131 R HN 0.090 nan 8.270 nan 0.000 0.463 132 A N 1.222 124.076 122.820 0.057 0.000 2.414 132 A HA 0.684 5.009 4.320 0.009 0.000 0.306 132 A C -1.393 176.255 177.584 0.108 0.000 1.054 132 A CA -0.537 51.553 52.037 0.089 0.000 0.724 132 A CB 2.122 21.169 19.000 0.078 0.000 1.267 132 A HN 0.458 nan 8.150 nan 0.000 0.418 133 S N 1.063 116.839 115.700 0.127 0.000 2.756 133 S HA 0.613 5.089 4.470 0.009 0.000 0.303 133 S C -0.617 174.068 174.600 0.141 0.000 1.135 133 S CA -0.245 58.025 58.200 0.117 0.000 1.066 133 S CB 0.745 63.995 63.200 0.084 0.000 1.008 133 S HN 0.739 nan 8.310 nan 0.000 0.482 134 T N 5.256 119.909 114.554 0.165 0.000 2.767 134 T HA 0.389 4.744 4.350 0.009 0.000 0.288 134 T C -0.506 174.231 174.700 0.062 0.000 0.963 134 T CA -0.418 61.779 62.100 0.162 0.000 1.019 134 T CB 1.056 70.097 68.868 0.288 0.000 0.923 134 T HN 0.631 nan 8.240 nan 0.000 0.468 135 Q N 2.384 122.192 119.800 0.013 0.000 2.347 135 Q HA 0.417 4.762 4.340 0.009 0.000 0.262 135 Q C -0.678 175.260 176.000 -0.102 0.000 0.980 135 Q CA -0.673 55.110 55.803 -0.032 0.000 0.867 135 Q CB 1.882 30.609 28.738 -0.017 0.000 1.242 135 Q HN 0.420 nan 8.270 nan 0.000 0.453 136 V N 3.447 123.271 119.914 -0.151 0.000 2.508 136 V HA 0.070 4.196 4.120 0.009 0.000 0.281 136 V C 0.270 176.248 176.094 -0.195 0.000 1.041 136 V CA -0.334 61.807 62.300 -0.265 0.000 1.016 136 V CB 1.159 32.780 31.823 -0.336 0.000 0.984 136 V HN 0.495 nan 8.190 nan 0.000 0.478 137 V N 6.592 126.387 119.914 -0.198 0.000 2.427 137 V HA 0.089 4.214 4.120 0.009 0.000 0.268 137 V C 0.939 176.955 176.094 -0.130 0.000 1.046 137 V CA 0.274 62.502 62.300 -0.120 0.000 0.970 137 V CB 1.335 33.113 31.823 -0.075 0.000 1.001 137 V HN 0.842 nan 8.190 nan 0.000 0.476 138 V N 1.923 121.783 119.914 -0.091 0.000 3.644 138 V HA 0.408 4.534 4.120 0.009 0.000 0.267 138 V C 0.523 176.589 176.094 -0.047 0.000 1.277 138 V CA 0.430 62.683 62.300 -0.078 0.000 1.096 138 V CB -0.363 31.421 31.823 -0.065 0.000 0.828 138 V HN 0.753 nan 8.190 nan 0.000 0.446 139 K N 0.595 120.974 120.400 -0.034 0.000 2.571 139 K HA 0.534 4.859 4.320 0.009 0.000 0.252 139 K C -1.636 174.962 176.600 -0.004 0.000 0.956 139 K CA -0.686 55.591 56.287 -0.016 0.000 0.822 139 K CB 2.230 34.724 32.500 -0.011 0.000 1.286 139 K HN 0.249 nan 8.250 nan 0.000 0.439 140 I N 6.830 127.403 120.570 0.005 0.000 2.287 140 I HA 0.121 4.296 4.170 0.009 0.000 0.290 140 I C 1.068 177.198 176.117 0.022 0.000 1.069 140 I CA -0.608 60.704 61.300 0.020 0.000 1.237 140 I CB 0.842 38.858 38.000 0.028 0.000 1.418 140 I HN 0.655 nan 8.210 nan 0.000 0.481 141 I N 4.326 124.910 120.570 0.023 0.000 2.617 141 I HA 0.017 4.193 4.170 0.009 0.000 0.256 141 I C 0.937 177.073 176.117 0.032 0.000 1.167 141 I CA 1.224 62.538 61.300 0.024 0.000 1.469 141 I CB -0.756 37.256 38.000 0.021 0.000 1.098 141 I HN 0.588 nan 8.210 nan 0.000 0.436 142 K N 0.702 121.125 120.400 0.038 0.000 2.583 142 K HA 0.239 4.564 4.320 0.009 0.000 0.260 142 K C -1.178 175.448 176.600 0.044 0.000 0.931 142 K CA -0.364 55.948 56.287 0.041 0.000 0.849 142 K CB 1.871 34.399 32.500 0.047 0.000 1.347 142 K HN -0.044 nan 8.250 nan 0.000 0.425 143 E N 2.559 122.778 120.200 0.031 0.000 2.759 143 E HA 0.225 4.581 4.350 0.009 0.000 0.318 143 E C -1.656 174.917 176.600 -0.045 0.000 1.093 143 E CA -0.213 56.196 56.400 0.016 0.000 0.762 143 E CB 1.202 30.915 29.700 0.022 0.000 1.543 143 E HN 0.450 nan 8.360 nan 0.000 0.381 144 S N 4.626 120.289 115.700 -0.062 0.000 2.062 144 S HA 0.212 4.687 4.470 0.009 0.000 0.163 144 S C -1.638 172.880 174.600 -0.137 0.000 1.612 144 S CA -0.807 57.300 58.200 -0.156 0.000 1.251 144 S CB 0.957 64.066 63.200 -0.153 0.000 1.174 144 S HN 0.511 nan 8.310 nan 0.000 0.428 145 P HA -0.138 nan 4.420 nan 0.000 0.222 145 P C 1.184 178.423 177.300 -0.101 0.000 1.147 145 P CA 1.001 64.072 63.100 -0.049 0.000 0.790 145 P CB -0.009 31.682 31.700 -0.016 0.000 0.780 146 N N 0.454 119.040 118.700 -0.189 0.000 2.289 146 N HA -0.099 4.647 4.740 0.009 0.000 0.184 146 N C 0.647 175.973 175.510 -0.307 0.000 1.016 146 N CA 0.743 53.653 53.050 -0.234 0.000 0.872 146 N CB -0.780 37.532 38.487 -0.291 0.000 0.973 146 N HN 0.112 nan 8.380 nan 0.000 0.433 147 I N 3.282 123.631 120.570 -0.368 0.000 2.372 147 I HA -0.010 4.166 4.170 0.009 0.000 0.298 147 I C 1.457 177.377 176.117 -0.328 0.000 1.137 147 I CA -0.222 60.770 61.300 -0.514 0.000 1.314 147 I CB 0.217 37.806 38.000 -0.685 0.000 1.444 147 I HN -0.011 nan 8.210 nan 0.000 0.541 148 V N 4.594 124.372 119.914 -0.226 0.000 3.565 148 V HA 0.320 4.445 4.120 0.009 0.000 0.260 148 V C 0.778 176.892 176.094 0.033 0.000 1.231 148 V CA 0.471 62.746 62.300 -0.041 0.000 1.100 148 V CB -0.076 31.724 31.823 -0.039 0.000 0.807 148 V HN 0.400 nan 8.190 nan 0.000 0.454 149 I N 0.919 121.441 120.570 -0.079 0.000 2.382 149 I HA 0.525 4.701 4.170 0.009 0.000 0.286 149 I C -0.492 175.616 176.117 -0.015 0.000 1.002 149 I CA -0.430 60.886 61.300 0.027 0.000 1.135 149 I CB 1.390 39.390 38.000 0.000 0.000 1.288 149 I HN 0.022 nan 8.210 nan 0.000 0.448 150 F N 0.000 119.958 119.950 0.013 0.000 2.286 150 F HA 0.000 4.533 4.527 0.010 0.000 0.279 150 F CA 0.000 58.023 58.000 0.038 0.000 1.383 150 F CB 0.000 39.014 39.000 0.023 0.000 1.145 150 F HN 0.000 nan 8.300 nan 0.000 0.574