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 2yx4_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 0.000 176.293 176.300 -0.012 0.000 1.140 1 M CA 0.000 55.290 55.300 -0.017 0.000 0.988 1 M CB 0.000 32.584 32.600 -0.026 0.000 1.302 2 D N 0.261 120.656 120.400 -0.009 0.000 2.621 2 D HA 0.312 4.955 4.640 0.005 0.000 0.255 2 D C 0.600 176.893 176.300 -0.012 0.000 1.122 2 D CA -0.548 53.448 54.000 -0.007 0.000 1.096 2 D CB 0.620 41.422 40.800 0.003 0.000 1.282 2 D HN 0.569 nan 8.370 nan 0.000 0.619 3 E N -0.005 120.188 120.200 -0.010 0.000 2.130 3 E HA -0.177 4.176 4.350 0.005 0.000 0.196 3 E C 1.816 178.410 176.600 -0.010 0.000 0.998 3 E CA 1.119 57.511 56.400 -0.013 0.000 0.806 3 E CB -0.122 29.572 29.700 -0.011 0.000 0.738 3 E HN 0.633 nan 8.360 nan 0.000 0.459 4 I N 1.253 121.821 120.570 -0.003 0.000 2.226 4 I HA -0.262 3.911 4.170 0.005 0.000 0.245 4 I C 2.063 178.180 176.117 -0.001 0.000 1.100 4 I CA 1.223 62.523 61.300 0.001 0.000 1.374 4 I CB -0.315 37.691 38.000 0.010 0.000 1.057 4 I HN 0.022 nan 8.210 nan 0.000 0.413 5 D N 0.926 121.324 120.400 -0.005 0.000 2.117 5 D HA -0.150 4.493 4.640 0.005 0.000 0.197 5 D C 2.360 178.651 176.300 -0.015 0.000 0.987 5 D CA 1.231 55.224 54.000 -0.011 0.000 0.829 5 D CB -0.205 40.583 40.800 -0.020 0.000 0.961 5 D HN 0.321 nan 8.370 nan 0.000 0.460 6 L N 0.472 121.683 121.223 -0.021 0.000 2.083 6 L HA -0.144 4.199 4.340 0.005 0.000 0.209 6 L C 2.591 179.452 176.870 -0.015 0.000 1.083 6 L CA 1.083 55.905 54.840 -0.029 0.000 0.752 6 L CB -0.222 41.813 42.059 -0.041 0.000 0.899 6 L HN -0.044 nan 8.230 nan 0.000 0.433 7 R N -0.118 120.378 120.500 -0.007 0.000 2.115 7 R HA -0.083 4.260 4.340 0.005 0.000 0.230 7 R C 2.230 178.538 176.300 0.012 0.000 1.111 7 R CA 1.109 57.210 56.100 0.002 0.000 0.976 7 R CB -0.262 30.036 30.300 -0.003 0.000 0.870 7 R HN 0.346 nan 8.270 nan 0.000 0.445 8 I N 0.758 121.334 120.570 0.011 0.000 2.202 8 I HA -0.260 3.913 4.170 0.005 0.000 0.242 8 I C 2.187 178.326 176.117 0.037 0.000 1.091 8 I CA 1.256 62.570 61.300 0.023 0.000 1.368 8 I CB -0.250 37.761 38.000 0.019 0.000 1.058 8 I HN 0.116 nan 8.210 nan 0.000 0.410 9 L N 0.670 121.902 121.223 0.016 0.000 2.046 9 L HA -0.231 4.112 4.340 0.005 0.000 0.208 9 L C 2.603 179.487 176.870 0.024 0.000 1.077 9 L CA 1.404 56.248 54.840 0.005 0.000 0.747 9 L CB -0.594 41.448 42.059 -0.029 0.000 0.896 9 L HN 0.229 nan 8.230 nan 0.000 0.432 10 K N 0.604 121.026 120.400 0.037 0.000 2.211 10 K HA -0.176 4.147 4.320 0.005 0.000 0.204 10 K C 1.950 178.662 176.600 0.186 0.000 1.047 10 K CA 1.241 57.580 56.287 0.087 0.000 0.935 10 K CB 0.017 32.565 32.500 0.080 0.000 0.728 10 K HN 0.279 nan 8.250 nan 0.000 0.452 11 I N 0.425 121.086 120.570 0.151 0.000 2.296 11 I HA -0.214 3.960 4.170 0.005 0.000 0.242 11 I C 1.938 178.208 176.117 0.254 0.000 1.087 11 I CA 0.659 62.087 61.300 0.212 0.000 1.393 11 I CB -0.123 37.949 38.000 0.119 0.000 1.093 11 I HN 0.094 nan 8.210 nan 0.000 0.421 12 L N 1.026 122.354 121.223 0.176 0.000 2.265 12 L HA -0.221 4.122 4.340 0.005 0.000 0.215 12 L C 2.672 179.596 176.870 0.091 0.000 1.117 12 L CA 1.226 56.164 54.840 0.165 0.000 0.782 12 L CB -0.770 41.380 42.059 0.151 0.000 0.914 12 L HN 0.477 nan 8.230 nan 0.000 0.441 13 Q N -0.998 118.818 119.800 0.025 0.000 2.297 13 Q HA -0.195 4.148 4.340 0.005 0.000 0.204 13 Q C 1.716 177.619 176.000 -0.162 0.000 0.962 13 Q CA 1.478 57.214 55.803 -0.111 0.000 0.879 13 Q CB -0.248 28.372 28.738 -0.196 0.000 0.947 13 Q HN 0.426 nan 8.270 nan 0.000 0.462 14 Y N 0.417 120.733 120.300 0.028 0.000 2.301 14 Y HA 0.227 4.780 4.550 0.005 0.000 0.295 14 Y C 0.663 176.564 175.900 0.003 0.000 1.126 14 Y CA 0.398 58.507 58.100 0.015 0.000 1.154 14 Y CB 0.731 39.223 38.460 0.053 0.000 1.075 14 Y HN 0.144 nan 8.280 nan 0.000 0.534 15 N N -0.499 118.321 118.700 0.200 0.000 2.571 15 N HA 0.297 5.040 4.740 0.005 0.000 0.286 15 N C -0.484 175.046 175.510 0.033 0.000 1.138 15 N CA 0.292 53.345 53.050 0.005 0.000 0.859 15 N CB 1.709 40.033 38.487 -0.273 0.000 1.414 15 N HN 0.102 nan 8.380 nan 0.000 0.529 16 A N 2.983 125.829 122.820 0.044 0.000 2.275 16 A HA 0.124 4.447 4.320 0.005 0.000 0.212 16 A C 1.125 178.701 177.584 -0.013 0.000 1.201 16 A CA 0.454 52.548 52.037 0.095 0.000 0.843 16 A CB 0.081 19.215 19.000 0.224 0.000 0.873 16 A HN 0.416 nan 8.150 nan 0.000 0.492 17 K N -0.086 120.253 120.400 -0.101 0.000 2.469 17 K HA 0.177 4.500 4.320 0.005 0.000 0.201 17 K C -0.807 175.731 176.600 -0.104 0.000 1.028 17 K CA -0.109 56.108 56.287 -0.117 0.000 1.170 17 K CB -0.373 32.050 32.500 -0.130 0.000 0.874 17 K HN 0.509 nan 8.250 nan 0.000 0.507 18 Y N 1.045 121.348 120.300 0.005 0.000 2.299 18 Y HA 0.009 4.562 4.550 0.005 0.000 0.335 18 Y C 1.367 177.262 175.900 -0.008 0.000 1.287 18 Y CA -0.680 57.422 58.100 0.004 0.000 1.424 18 Y CB 0.553 39.022 38.460 0.015 0.000 1.326 18 Y HN -0.077 nan 8.280 nan 0.000 0.567 19 S N 0.763 116.585 115.700 0.203 0.000 2.578 19 S HA 0.304 4.777 4.470 0.005 0.000 0.283 19 S C 0.755 175.395 174.600 0.067 0.000 1.195 19 S CA -0.812 57.444 58.200 0.093 0.000 1.050 19 S CB 0.723 63.963 63.200 0.067 0.000 1.012 19 S HN 0.702 nan 8.310 nan 0.000 0.511 20 L N 1.023 122.269 121.223 0.039 0.000 2.263 20 L HA -0.172 4.172 4.340 0.005 0.000 0.216 20 L C 1.589 178.468 176.870 0.014 0.000 1.111 20 L CA 1.366 56.222 54.840 0.026 0.000 0.773 20 L CB -0.808 41.264 42.059 0.021 0.000 0.906 20 L HN 0.704 nan 8.230 nan 0.000 0.439 21 D N -0.052 120.357 120.400 0.014 0.000 2.075 21 D HA -0.171 4.472 4.640 0.005 0.000 0.196 21 D C 2.029 178.320 176.300 -0.014 0.000 0.985 21 D CA 1.186 55.188 54.000 0.004 0.000 0.834 21 D CB -0.109 40.696 40.800 0.009 0.000 0.987 21 D HN 0.292 nan 8.370 nan 0.000 0.452 22 E N 0.394 120.583 120.200 -0.018 0.000 2.065 22 E HA -0.207 4.146 4.350 0.005 0.000 0.201 22 E C 2.307 178.836 176.600 -0.117 0.000 1.016 22 E CA 0.927 57.286 56.400 -0.068 0.000 0.818 22 E CB -0.258 29.395 29.700 -0.078 0.000 0.749 22 E HN 0.331 nan 8.360 nan 0.000 0.453 23 I N 1.155 121.658 120.570 -0.111 0.000 2.163 23 I HA -0.299 3.874 4.170 0.005 0.000 0.243 23 I C 2.644 178.725 176.117 -0.061 0.000 1.085 23 I CA 1.079 62.314 61.300 -0.108 0.000 1.347 23 I CB -0.487 37.486 38.000 -0.045 0.000 1.044 23 I HN 0.107 nan 8.210 nan 0.000 0.408 24 A N 0.754 123.555 122.820 -0.032 0.000 1.908 24 A HA -0.260 4.063 4.320 0.005 0.000 0.218 24 A C 2.470 180.039 177.584 -0.025 0.000 1.181 24 A CA 1.904 53.930 52.037 -0.018 0.000 0.627 24 A CB -0.696 18.301 19.000 -0.005 0.000 0.818 24 A HN 0.382 nan 8.150 nan 0.000 0.445 25 R N -0.493 119.986 120.500 -0.034 0.000 2.092 25 R HA -0.130 4.213 4.340 0.005 0.000 0.231 25 R C 2.155 178.429 176.300 -0.044 0.000 1.119 25 R CA 1.643 57.722 56.100 -0.034 0.000 0.970 25 R CB -0.213 30.066 30.300 -0.035 0.000 0.864 25 R HN 0.727 nan 8.270 nan 0.000 0.440 26 E N 0.232 120.393 120.200 -0.065 0.000 2.046 26 E HA -0.115 4.239 4.350 0.005 0.000 0.190 26 E C 1.817 178.387 176.600 -0.050 0.000 0.982 26 E CA 1.020 57.377 56.400 -0.071 0.000 0.800 26 E CB 0.053 29.684 29.700 -0.115 0.000 0.756 26 E HN 0.391 nan 8.360 nan 0.000 0.449 27 I N 0.207 120.752 120.570 -0.043 0.000 2.928 27 I HA -0.037 4.136 4.170 0.005 0.000 0.266 27 I C 0.281 176.387 176.117 -0.017 0.000 1.234 27 I CA 0.310 61.595 61.300 -0.026 0.000 1.483 27 I CB -0.061 37.928 38.000 -0.018 0.000 1.097 27 I HN 0.081 nan 8.210 nan 0.000 0.455 28 R N 1.543 122.032 120.500 -0.019 0.000 3.246 28 R HA -0.135 4.208 4.340 0.005 0.000 0.260 28 R C -0.668 175.628 176.300 -0.006 0.000 1.034 28 R CA 0.505 56.597 56.100 -0.013 0.000 0.691 28 R CB -2.059 28.233 30.300 -0.012 0.000 1.186 28 R HN 0.574 nan 8.270 nan 0.000 0.416 29 I N -4.521 116.047 120.570 -0.003 0.000 2.994 29 I HA 0.681 4.854 4.170 0.005 0.000 0.306 29 I C -2.585 173.536 176.117 0.007 0.000 1.195 29 I CA -3.237 58.065 61.300 0.004 0.000 1.001 29 I CB 2.436 40.443 38.000 0.012 0.000 1.244 29 I HN -0.290 nan 8.210 nan 0.000 0.437 30 P HA 0.069 nan 4.420 nan 0.000 0.265 30 P C 0.142 177.454 177.300 0.019 0.000 1.193 30 P CA -0.141 62.965 63.100 0.010 0.000 0.765 30 P CB 0.698 32.403 31.700 0.008 0.000 0.823 31 K N 2.364 122.773 120.400 0.016 0.000 2.152 31 K HA -0.157 4.166 4.320 0.005 0.000 0.206 31 K C 1.693 178.314 176.600 0.034 0.000 1.048 31 K CA 1.928 58.228 56.287 0.021 0.000 0.933 31 K CB -0.165 32.344 32.500 0.015 0.000 0.721 31 K HN 0.545 nan 8.250 nan 0.000 0.447 32 S N -0.705 115.014 115.700 0.032 0.000 2.406 32 S HA -0.086 4.387 4.470 0.005 0.000 0.228 32 S C 1.844 176.489 174.600 0.075 0.000 1.020 32 S CA 1.481 59.707 58.200 0.043 0.000 0.965 32 S CB -0.338 62.875 63.200 0.020 0.000 0.798 32 S HN 0.245 nan 8.310 nan 0.000 0.488 33 T N 2.652 117.246 114.554 0.066 0.000 2.857 33 T HA 0.123 4.476 4.350 0.005 0.000 0.266 33 T C 1.641 176.427 174.700 0.144 0.000 1.048 33 T CA 1.079 63.243 62.100 0.106 0.000 1.139 33 T CB -0.487 68.419 68.868 0.064 0.000 0.874 33 T HN 0.304 nan 8.240 nan 0.000 0.455 34 L N 1.429 122.704 121.223 0.086 0.000 1.976 34 L HA -0.009 4.335 4.340 0.005 0.000 0.209 34 L C 2.590 179.502 176.870 0.071 0.000 1.071 34 L CA 2.049 56.928 54.840 0.066 0.000 0.746 34 L CB -1.291 40.792 42.059 0.040 0.000 0.890 34 L HN 0.189 nan 8.230 nan 0.000 0.432 35 S N -1.820 113.924 115.700 0.073 0.000 2.392 35 S HA -0.327 4.146 4.470 0.005 0.000 0.232 35 S C 2.096 176.747 174.600 0.085 0.000 1.041 35 S CA 1.789 60.029 58.200 0.067 0.000 1.026 35 S CB -0.751 62.487 63.200 0.065 0.000 0.845 35 S HN 0.654 nan 8.310 nan 0.000 0.465 36 Y N 1.866 122.174 120.300 0.013 0.000 2.133 36 Y HA -0.025 4.528 4.550 0.006 0.000 0.287 36 Y C 2.378 178.288 175.900 0.016 0.000 1.134 36 Y CA 1.925 60.033 58.100 0.013 0.000 1.133 36 Y CB -0.610 37.855 38.460 0.009 0.000 0.987 36 Y HN 0.175 nan 8.280 nan 0.000 0.502 37 R N 0.126 120.563 120.500 -0.105 0.000 2.091 37 R HA -0.188 4.155 4.340 0.005 0.000 0.238 37 R C 2.332 178.535 176.300 -0.162 0.000 1.136 37 R CA 2.200 58.195 56.100 -0.175 0.000 0.959 37 R CB -0.560 29.739 30.300 -0.003 0.000 0.856 37 R HN 0.431 nan 8.270 nan 0.000 0.437 38 I N 0.783 121.311 120.570 -0.070 0.000 2.226 38 I HA -0.284 3.889 4.170 0.005 0.000 0.245 38 I C 2.149 178.238 176.117 -0.046 0.000 1.100 38 I CA 1.404 62.691 61.300 -0.023 0.000 1.374 38 I CB -0.222 37.800 38.000 0.035 0.000 1.057 38 I HN 0.146 nan 8.210 nan 0.000 0.413 39 K N 0.677 121.027 120.400 -0.084 0.000 2.147 39 K HA -0.218 4.105 4.320 0.005 0.000 0.205 39 K C 2.154 178.668 176.600 -0.144 0.000 1.049 39 K CA 1.162 57.401 56.287 -0.080 0.000 0.936 39 K CB -0.091 32.373 32.500 -0.060 0.000 0.722 39 K HN 0.214 nan 8.250 nan 0.000 0.446 40 K N 1.265 121.494 120.400 -0.284 0.000 2.062 40 K HA -0.067 4.256 4.320 0.005 0.000 0.205 40 K C 1.981 178.492 176.600 -0.150 0.000 1.051 40 K CA 0.784 56.903 56.287 -0.279 0.000 0.941 40 K CB 0.042 32.265 32.500 -0.462 0.000 0.719 40 K HN 0.030 nan 8.250 nan 0.000 0.440 41 L N 0.888 122.035 121.223 -0.126 0.000 2.131 41 L HA -0.183 4.160 4.340 0.005 0.000 0.210 41 L C 2.120 178.948 176.870 -0.069 0.000 1.092 41 L CA 1.400 56.190 54.840 -0.083 0.000 0.759 41 L CB -0.316 41.703 42.059 -0.067 0.000 0.903 41 L HN 0.285 nan 8.230 nan 0.000 0.435 42 E N -0.255 119.913 120.200 -0.054 0.000 2.072 42 E HA -0.148 4.205 4.350 0.005 0.000 0.190 42 E C 2.076 178.655 176.600 -0.034 0.000 0.982 42 E CA 0.597 56.975 56.400 -0.038 0.000 0.803 42 E CB 0.071 29.779 29.700 0.013 0.000 0.755 42 E HN 0.284 nan 8.360 nan 0.000 0.453 43 K N 0.973 121.350 120.400 -0.038 0.000 2.148 43 K HA -0.102 4.221 4.320 0.005 0.000 0.204 43 K C 1.191 177.774 176.600 -0.029 0.000 1.050 43 K CA 1.019 57.289 56.287 -0.028 0.000 0.942 43 K CB -0.134 32.346 32.500 -0.032 0.000 0.724 43 K HN 0.090 nan 8.250 nan 0.000 0.446 44 D N -0.645 119.730 120.400 -0.041 0.000 2.355 44 D HA 0.047 4.691 4.640 0.005 0.000 0.218 44 D C 0.981 177.262 176.300 -0.032 0.000 1.004 44 D CA 0.893 54.873 54.000 -0.034 0.000 0.880 44 D CB 0.351 41.126 40.800 -0.042 0.000 0.911 44 D HN 0.380 nan 8.370 nan 0.000 0.528 45 G N -0.310 108.467 108.800 -0.038 0.000 2.176 45 G HA2 -0.320 3.643 3.960 0.005 0.000 0.253 45 G HA3 -0.320 3.643 3.960 0.005 0.000 0.253 45 G C 1.257 176.126 174.900 -0.053 0.000 0.979 45 G CA 0.456 45.533 45.100 -0.039 0.000 0.641 45 G HN 0.286 nan 8.290 nan 0.000 0.530 46 V N 0.476 120.353 119.914 -0.061 0.000 2.323 46 V HA 0.147 4.270 4.120 0.005 0.000 0.244 46 V C 1.751 177.782 176.094 -0.106 0.000 1.041 46 V CA 1.752 64.010 62.300 -0.070 0.000 1.025 46 V CB -0.153 31.631 31.823 -0.065 0.000 0.656 46 V HN 0.459 nan 8.190 nan 0.000 0.451 47 I N 0.987 121.478 120.570 -0.131 0.000 2.291 47 I HA 0.151 4.324 4.170 0.005 0.000 0.290 47 I C 1.083 177.064 176.117 -0.225 0.000 1.050 47 I CA 0.043 61.209 61.300 -0.225 0.000 1.245 47 I CB 0.962 38.817 38.000 -0.242 0.000 1.405 47 I HN 0.162 nan 8.210 nan 0.000 0.478 48 K N 4.401 124.660 120.400 -0.235 0.000 2.418 48 K HA 0.244 4.567 4.320 0.005 0.000 0.195 48 K C 0.836 177.310 176.600 -0.210 0.000 1.035 48 K CA 0.046 56.235 56.287 -0.165 0.000 1.003 48 K CB 0.438 32.880 32.500 -0.096 0.000 0.793 48 K HN 0.858 nan 8.250 nan 0.000 0.494 49 G N -0.152 108.380 108.800 -0.447 0.000 2.327 49 G HA2 0.234 4.197 3.960 0.005 0.000 0.291 49 G HA3 0.234 4.197 3.960 0.005 0.000 0.291 49 G C -2.131 172.234 174.900 -0.893 0.000 1.290 49 G CA -0.982 43.839 45.100 -0.466 0.000 0.857 49 G HN 0.036 nan 8.290 nan 0.000 0.520 50 Y N -0.196 119.957 120.300 -0.245 0.000 2.373 50 Y HA 0.682 5.235 4.550 0.006 0.000 0.336 50 Y C -0.395 175.523 175.900 0.031 0.000 0.979 50 Y CA -0.718 57.267 58.100 -0.192 0.000 1.080 50 Y CB 1.999 40.426 38.460 -0.055 0.000 1.190 50 Y HN 0.573 nan 8.280 nan 0.000 0.446 51 Y N 0.732 121.104 120.300 0.120 0.000 2.598 51 Y HA 0.813 5.366 4.550 0.005 0.000 0.340 51 Y C -0.045 175.906 175.900 0.086 0.000 1.038 51 Y CA -1.911 56.236 58.100 0.079 0.000 1.100 51 Y CB 1.862 40.347 38.460 0.042 0.000 1.281 51 Y HN 0.620 nan 8.280 nan 0.000 0.488 52 A N 1.184 124.148 122.820 0.240 0.000 2.301 52 A HA 0.322 4.645 4.320 0.005 0.000 0.298 52 A C -1.708 175.977 177.584 0.169 0.000 1.185 52 A CA -0.389 51.739 52.037 0.152 0.000 0.830 52 A CB 0.031 19.076 19.000 0.076 0.000 1.112 52 A HN 0.646 nan 8.150 nan 0.000 0.508 53 Y N 4.058 124.380 120.300 0.036 0.000 2.504 53 Y HA 0.502 5.055 4.550 0.005 0.000 0.351 53 Y C -0.444 175.447 175.900 -0.014 0.000 0.988 53 Y CA -1.036 57.068 58.100 0.007 0.000 1.239 53 Y CB 0.021 38.483 38.460 0.005 0.000 1.128 53 Y HN 0.499 nan 8.280 nan 0.000 0.525 54 I N 5.912 126.230 120.570 -0.420 0.000 2.331 54 I HA 0.117 4.290 4.170 0.005 0.000 0.292 54 I C 0.030 175.768 176.117 -0.631 0.000 0.998 54 I CA -0.797 60.249 61.300 -0.424 0.000 1.267 54 I CB 0.875 38.744 38.000 -0.218 0.000 1.386 54 I HN 0.577 nan 8.210 nan 0.000 0.476 55 N N 8.946 127.332 118.700 -0.524 0.000 2.416 55 N HA 0.087 4.830 4.740 0.005 0.000 0.271 55 N C -1.795 173.577 175.510 -0.230 0.000 1.245 55 N CA -1.339 51.472 53.050 -0.397 0.000 0.940 55 N CB 0.808 39.156 38.487 -0.231 0.000 1.175 55 N HN 0.263 nan 8.380 nan 0.000 0.483 56 P HA -0.187 nan 4.420 nan 0.000 0.217 56 P C 0.678 177.936 177.300 -0.070 0.000 1.148 56 P CA 1.368 64.398 63.100 -0.115 0.000 0.834 56 P CB 0.141 31.787 31.700 -0.090 0.000 0.783 57 A N -0.887 121.896 122.820 -0.062 0.000 1.933 57 A HA -0.160 4.163 4.320 0.005 0.000 0.218 57 A C 2.307 179.870 177.584 -0.035 0.000 1.175 57 A CA 1.913 53.930 52.037 -0.034 0.000 0.628 57 A CB -1.461 17.523 19.000 -0.026 0.000 0.814 57 A HN 0.120 nan 8.150 nan 0.000 0.444 58 S N -0.507 115.159 115.700 -0.057 0.000 2.469 58 S HA -0.005 4.468 4.470 0.005 0.000 0.238 58 S C 1.182 175.757 174.600 -0.041 0.000 0.998 58 S CA 0.986 59.156 58.200 -0.051 0.000 0.957 58 S CB -0.274 62.883 63.200 -0.072 0.000 0.764 58 S HN 0.512 nan 8.310 nan 0.000 0.514 59 L N 0.763 121.961 121.223 -0.043 0.000 2.818 59 L HA 0.316 4.659 4.340 0.005 0.000 0.243 59 L C 0.068 176.935 176.870 -0.005 0.000 1.185 59 L CA -0.122 54.702 54.840 -0.028 0.000 0.988 59 L CB -0.571 41.464 42.059 -0.040 0.000 1.292 59 L HN 0.252 nan 8.230 nan 0.000 0.519 60 N N 0.058 118.758 118.700 0.001 0.000 2.741 60 N HA -0.199 4.544 4.740 0.005 0.000 0.250 60 N C -0.036 175.499 175.510 0.043 0.000 1.115 60 N CA 0.055 53.118 53.050 0.022 0.000 0.724 60 N CB -1.118 37.387 38.487 0.029 0.000 1.090 60 N HN 0.294 nan 8.380 nan 0.000 0.558 61 L N 0.525 121.764 121.223 0.027 0.000 2.391 61 L HA 0.083 4.426 4.340 0.005 0.000 0.249 61 L C 1.208 178.112 176.870 0.056 0.000 1.308 61 L CA 0.093 54.958 54.840 0.042 0.000 1.209 61 L CB 0.136 42.195 42.059 0.001 0.000 1.401 61 L HN 0.141 nan 8.230 nan 0.000 0.416 62 D N 0.321 120.777 120.400 0.094 0.000 2.305 62 D HA -0.126 4.517 4.640 0.005 0.000 0.206 62 D C 0.201 176.568 176.300 0.111 0.000 0.974 62 D CA 0.509 54.563 54.000 0.090 0.000 0.871 62 D CB 0.323 41.182 40.800 0.099 0.000 0.947 62 D HN 0.269 nan 8.370 nan 0.000 0.516 63 Y N 1.430 121.753 120.300 0.039 0.000 2.700 63 Y HA 0.295 4.848 4.550 0.005 0.000 0.333 63 Y C -0.638 175.261 175.900 -0.001 0.000 1.036 63 Y CA -0.926 57.182 58.100 0.013 0.000 1.287 63 Y CB 0.110 38.608 38.460 0.063 0.000 1.132 63 Y HN -0.135 nan 8.280 nan 0.000 0.510 64 I N 6.020 126.497 120.570 -0.156 0.000 2.359 64 I HA 0.411 4.585 4.170 0.005 0.000 0.294 64 I C -0.499 175.471 176.117 -0.245 0.000 0.987 64 I CA -0.921 60.314 61.300 -0.109 0.000 1.225 64 I CB 1.092 39.060 38.000 -0.052 0.000 1.366 64 I HN 0.126 nan 8.210 nan 0.000 0.466 65 V N 7.022 126.813 119.914 -0.204 0.000 2.733 65 V HA 0.478 4.601 4.120 0.005 0.000 0.306 65 V C -0.195 175.782 176.094 -0.195 0.000 1.084 65 V CA -0.547 61.587 62.300 -0.276 0.000 0.905 65 V CB 2.722 34.257 31.823 -0.481 0.000 1.010 65 V HN 0.445 nan 8.190 nan 0.000 0.424 66 I N 3.306 123.790 120.570 -0.143 0.000 2.328 66 I HA 0.453 4.626 4.170 0.005 0.000 0.287 66 I C -0.016 176.070 176.117 -0.052 0.000 1.012 66 I CA -0.001 61.237 61.300 -0.103 0.000 1.195 66 I CB 1.697 39.658 38.000 -0.066 0.000 1.350 66 I HN 0.568 nan 8.210 nan 0.000 0.464 67 T N 4.117 118.657 114.554 -0.024 0.000 2.797 67 T HA 0.348 4.701 4.350 0.005 0.000 0.279 67 T C 0.038 174.810 174.700 0.119 0.000 0.991 67 T CA -0.698 61.455 62.100 0.088 0.000 0.979 67 T CB 1.403 70.405 68.868 0.224 0.000 0.943 67 T HN 0.641 nan 8.240 nan 0.000 0.444 68 S N 1.922 117.690 115.700 0.113 0.000 2.508 68 S HA 0.731 5.204 4.470 0.005 0.000 0.284 68 S C -0.433 174.253 174.600 0.143 0.000 1.192 68 S CA -0.719 57.547 58.200 0.109 0.000 1.070 68 S CB 0.948 64.185 63.200 0.061 0.000 1.004 68 S HN 0.448 nan 8.310 nan 0.000 0.493 69 V N 3.084 123.105 119.914 0.179 0.000 2.531 69 V HA 0.464 4.587 4.120 0.005 0.000 0.301 69 V C -0.401 175.807 176.094 0.190 0.000 1.034 69 V CA -0.803 61.609 62.300 0.187 0.000 0.865 69 V CB 1.765 33.715 31.823 0.211 0.000 0.995 69 V HN 0.913 nan 8.190 nan 0.000 0.424 70 K N 3.223 123.699 120.400 0.127 0.000 2.213 70 K HA 0.800 5.123 4.320 0.005 0.000 0.270 70 K C -0.213 176.429 176.600 0.070 0.000 1.002 70 K CA -0.276 56.077 56.287 0.109 0.000 0.868 70 K CB 2.101 34.665 32.500 0.108 0.000 1.093 70 K HN 0.826 nan 8.250 nan 0.000 0.454 71 A N 3.182 125.987 122.820 -0.026 0.000 2.303 71 A HA 0.321 4.644 4.320 0.005 0.000 0.317 71 A C -0.371 177.169 177.584 -0.073 0.000 1.149 71 A CA -0.848 51.097 52.037 -0.153 0.000 0.822 71 A CB 0.409 19.160 19.000 -0.414 0.000 1.131 71 A HN 0.811 nan 8.150 nan 0.000 0.493 72 K N 1.014 121.422 120.400 0.013 0.000 2.258 72 K HA 0.331 4.655 4.320 0.005 0.000 0.264 72 K C -1.268 175.589 176.600 0.429 0.000 1.007 72 K CA -0.115 56.292 56.287 0.200 0.000 0.941 72 K CB 0.320 32.842 32.500 0.037 0.000 0.966 72 K HN 0.498 nan 8.250 nan 0.000 0.480 73 Y N 0.306 120.827 120.300 0.368 0.000 2.300 73 Y HA 0.425 4.976 4.550 0.003 0.000 0.328 73 Y C 1.144 177.251 175.900 0.344 0.000 1.270 73 Y CA 1.168 59.490 58.100 0.369 0.000 1.352 73 Y CB 1.461 40.039 38.460 0.196 0.000 1.286 73 Y HN 1.031 nan 8.280 nan 0.000 0.536 74 G N -0.981 107.961 108.800 0.236 0.000 2.479 74 G HA2 0.322 4.285 3.960 0.005 0.000 0.686 74 G HA3 0.322 4.285 3.960 0.005 0.000 0.686 74 G C -0.458 174.168 174.900 -0.457 0.000 1.295 74 G CA -0.623 44.452 45.100 -0.041 0.000 0.922 74 G HN 0.884 nan 8.290 nan 0.000 0.582 75 K N -1.041 119.073 120.400 -0.478 0.000 4.788 75 K HA 0.316 4.639 4.320 0.005 0.000 0.269 75 K C 1.934 178.225 176.600 -0.516 0.000 0.678 75 K CA 2.506 58.503 56.287 -0.483 0.000 0.716 75 K CB -2.176 30.060 32.500 -0.441 0.000 2.155 75 K HN 2.775 nan 8.250 nan 0.000 0.370 76 N N -0.974 117.574 118.700 -0.253 0.000 2.650 76 N HA -0.329 4.414 4.740 0.005 0.000 0.249 76 N C 1.265 176.785 175.510 0.017 0.000 1.155 76 N CA 2.298 55.283 53.050 -0.108 0.000 0.747 76 N CB -2.566 35.879 38.487 -0.071 0.000 1.132 76 N HN 0.964 nan 8.380 nan 0.000 0.564 77 Y N -1.415 118.924 120.300 0.065 0.000 2.165 77 Y HA -0.234 4.318 4.550 0.005 0.000 0.286 77 Y C 2.621 178.565 175.900 0.074 0.000 1.155 77 Y CA 1.585 59.723 58.100 0.064 0.000 1.164 77 Y CB -0.120 38.384 38.460 0.074 0.000 0.978 77 Y HN 0.709 nan 8.280 nan 0.000 0.513 78 H N -0.728 118.411 119.070 0.114 0.000 2.290 78 H HA -0.189 4.369 4.556 0.003 0.000 0.298 78 H C 2.412 177.849 175.328 0.181 0.000 1.087 78 H CA 1.917 58.017 56.048 0.087 0.000 1.291 78 H CB -0.758 28.883 29.762 -0.200 0.000 1.369 78 H HN 0.312 nan 8.280 nan 0.000 0.492 79 V N 0.913 120.937 119.914 0.185 0.000 2.407 79 V HA -0.241 3.882 4.120 0.005 0.000 0.248 79 V C 1.951 178.100 176.094 0.092 0.000 1.055 79 V CA 2.485 64.860 62.300 0.126 0.000 1.049 79 V CB -0.475 31.373 31.823 0.042 0.000 0.662 79 V HN 0.411 nan 8.190 nan 0.000 0.455 80 E N -0.093 120.156 120.200 0.081 0.000 2.072 80 E HA -0.149 4.204 4.350 0.005 0.000 0.191 80 E C 2.147 178.739 176.600 -0.013 0.000 0.985 80 E CA 1.190 57.614 56.400 0.039 0.000 0.801 80 E CB -0.108 29.632 29.700 0.067 0.000 0.750 80 E HN 0.625 nan 8.360 nan 0.000 0.452 81 L N 1.094 122.312 121.223 -0.008 0.000 2.083 81 L HA -0.030 4.313 4.340 0.005 0.000 0.209 81 L C 2.128 178.776 176.870 -0.371 0.000 1.083 81 L CA 2.018 56.779 54.840 -0.133 0.000 0.752 81 L CB -0.833 41.187 42.059 -0.065 0.000 0.899 81 L HN 0.094 nan 8.230 nan 0.000 0.433 82 G N -0.467 108.073 108.800 -0.434 0.000 2.446 82 G HA2 -0.308 3.655 3.960 0.005 0.000 0.217 82 G HA3 -0.308 3.655 3.960 0.005 0.000 0.217 82 G C 1.407 176.125 174.900 -0.302 0.000 1.168 82 G CA 0.871 45.581 45.100 -0.649 0.000 0.771 82 G HN 0.500 nan 8.290 nan 0.000 0.551 83 N N 0.631 119.242 118.700 -0.147 0.000 2.331 83 N HA -0.026 4.717 4.740 0.005 0.000 0.180 83 N C 2.070 177.520 175.510 -0.100 0.000 1.019 83 N CA 0.700 53.695 53.050 -0.092 0.000 0.881 83 N CB -0.149 38.311 38.487 -0.045 0.000 0.972 83 N HN 0.391 nan 8.380 nan 0.000 0.435 84 K N 0.797 121.123 120.400 -0.124 0.000 2.097 84 K HA 0.054 4.377 4.320 0.005 0.000 0.205 84 K C 2.079 178.603 176.600 -0.126 0.000 1.050 84 K CA 0.577 56.797 56.287 -0.112 0.000 0.938 84 K CB -0.052 32.377 32.500 -0.118 0.000 0.718 84 K HN 0.113 nan 8.250 nan 0.000 0.442 85 L N 0.429 121.544 121.223 -0.181 0.000 2.056 85 L HA -0.120 4.223 4.340 0.005 0.000 0.207 85 L C 2.473 179.299 176.870 -0.072 0.000 1.078 85 L CA 0.959 55.712 54.840 -0.145 0.000 0.749 85 L CB -0.487 41.429 42.059 -0.238 0.000 0.901 85 L HN 0.165 nan 8.230 nan 0.000 0.433 86 A N 0.194 122.955 122.820 -0.098 0.000 2.121 86 A HA -0.186 4.137 4.320 0.005 0.000 0.218 86 A C 2.125 179.697 177.584 -0.020 0.000 1.154 86 A CA 1.246 53.248 52.037 -0.059 0.000 0.679 86 A CB -0.406 18.553 19.000 -0.067 0.000 0.795 86 A HN 0.665 nan 8.150 nan 0.000 0.458 87 Q N -0.585 119.201 119.800 -0.022 0.000 2.392 87 Q HA 0.287 4.630 4.340 0.005 0.000 0.203 87 Q C 0.087 176.098 176.000 0.019 0.000 0.917 87 Q CA -0.162 55.638 55.803 -0.005 0.000 0.939 87 Q CB -0.288 28.439 28.738 -0.018 0.000 1.063 87 Q HN 0.568 nan 8.270 nan 0.000 0.516 88 I N 3.616 124.209 120.570 0.038 0.000 2.533 88 I HA 0.132 4.305 4.170 0.005 0.000 0.284 88 I C -2.080 174.124 176.117 0.145 0.000 1.109 88 I CA -2.180 59.174 61.300 0.090 0.000 1.412 88 I CB 0.502 38.587 38.000 0.141 0.000 1.396 88 I HN -0.048 nan 8.210 nan 0.000 0.543 89 P HA 0.058 nan 4.420 nan 0.000 0.264 89 P C 0.766 178.211 177.300 0.242 0.000 1.193 89 P CA 0.621 63.817 63.100 0.159 0.000 0.763 89 P CB 0.695 32.484 31.700 0.149 0.000 0.810 90 G N 1.453 110.306 108.800 0.088 0.000 2.234 90 G HA2 -0.207 3.756 3.960 0.005 0.000 0.235 90 G HA3 -0.207 3.756 3.960 0.005 0.000 0.235 90 G C 0.015 174.854 174.900 -0.100 0.000 0.997 90 G CA -0.252 44.752 45.100 -0.160 0.000 0.623 90 G HN 0.525 nan 8.290 nan 0.000 0.514 91 V N 3.044 122.995 119.914 0.063 0.000 2.408 91 V HA 0.436 4.559 4.120 0.005 0.000 0.267 91 V C 1.276 177.392 176.094 0.036 0.000 1.047 91 V CA 0.293 62.599 62.300 0.010 0.000 0.937 91 V CB 0.473 32.347 31.823 0.086 0.000 0.999 91 V HN 0.548 nan 8.190 nan 0.000 0.472 92 W N 3.822 125.092 121.300 -0.050 0.000 3.058 92 W HA 0.532 5.197 4.660 0.008 0.000 0.306 92 W C 0.181 176.660 176.519 -0.066 0.000 1.188 92 W CA 0.222 57.536 57.345 -0.051 0.000 1.651 92 W CB 0.602 30.034 29.460 -0.046 0.000 1.051 92 W HN 0.606 nan 8.180 nan 0.000 0.592 93 G N 1.569 110.027 108.800 -0.570 0.000 2.701 93 G HA2 0.515 4.478 3.960 0.005 0.000 0.300 93 G HA3 0.515 4.478 3.960 0.005 0.000 0.300 93 G C -2.097 172.449 174.900 -0.590 0.000 1.410 93 G CA -0.427 44.274 45.100 -0.665 0.000 1.014 93 G HN -0.079 nan 8.290 nan 0.000 0.509 94 V N 2.085 121.605 119.914 -0.657 0.000 2.612 94 V HA 0.521 4.644 4.120 0.005 0.000 0.301 94 V C -1.481 174.363 176.094 -0.416 0.000 1.059 94 V CA -0.844 61.240 62.300 -0.359 0.000 0.886 94 V CB 1.176 32.886 31.823 -0.189 0.000 1.007 94 V HN 0.731 nan 8.190 nan 0.000 0.426 95 Y N 3.717 124.118 120.300 0.169 0.000 2.477 95 Y HA 0.670 5.223 4.550 0.004 0.000 0.347 95 Y C -0.642 175.426 175.900 0.279 0.000 0.981 95 Y CA -0.970 57.244 58.100 0.190 0.000 1.033 95 Y CB 2.143 40.648 38.460 0.074 0.000 1.245 95 Y HN 0.618 nan 8.280 nan 0.000 0.455 96 F N 4.401 124.509 119.950 0.264 0.000 2.415 96 F HA 0.680 5.213 4.527 0.010 0.000 0.348 96 F C -0.546 175.263 175.800 0.015 0.000 1.119 96 F CA -1.091 56.903 58.000 -0.009 0.000 1.069 96 F CB 0.681 39.576 39.000 -0.175 0.000 1.124 96 F HN 0.290 nan 8.300 nan 0.000 0.472 97 V N 4.854 124.325 119.914 -0.739 0.000 2.667 97 V HA 0.640 4.763 4.120 0.005 0.000 0.308 97 V C -1.136 174.670 176.094 -0.479 0.000 1.048 97 V CA -1.069 60.981 62.300 -0.417 0.000 0.928 97 V CB 1.687 33.360 31.823 -0.251 0.000 1.004 97 V HN 0.741 nan 8.190 nan 0.000 0.444 98 L N 4.387 125.504 121.223 -0.177 0.000 2.289 98 L HA 0.872 5.215 4.340 0.005 0.000 0.285 98 L C 0.908 177.732 176.870 -0.076 0.000 1.049 98 L CA 1.600 56.394 54.840 -0.077 0.000 0.804 98 L CB 1.015 43.081 42.059 0.011 0.000 1.195 98 L HN 1.303 nan 8.230 nan 0.000 0.428 99 G N 1.510 110.277 108.800 -0.055 0.000 2.163 99 G HA2 -0.260 3.704 3.960 0.005 0.000 0.207 99 G HA3 -0.260 3.704 3.960 0.005 0.000 0.207 99 G C 0.661 175.535 174.900 -0.044 0.000 2.263 99 G CA 0.598 45.674 45.100 -0.040 0.000 1.616 99 G HN 0.579 nan 8.290 nan 0.000 0.521 100 D N 0.933 121.285 120.400 -0.079 0.000 2.218 100 D HA 0.110 4.753 4.640 0.005 0.000 0.204 100 D C 1.226 177.481 176.300 -0.075 0.000 0.976 100 D CA 1.516 55.475 54.000 -0.069 0.000 0.853 100 D CB -0.603 40.143 40.800 -0.090 0.000 0.939 100 D HN 1.113 nan 8.370 nan 0.000 0.481 101 N N 1.453 120.058 118.700 -0.160 0.000 2.714 101 N HA -0.092 4.652 4.740 0.005 0.000 0.253 101 N C -1.257 174.136 175.510 -0.194 0.000 1.024 101 N CA 1.512 54.469 53.050 -0.155 0.000 0.726 101 N CB -1.181 37.383 38.487 0.128 0.000 0.908 101 N HN 0.963 nan 8.380 nan 0.000 0.542 102 D N -2.212 117.866 120.400 -0.538 0.000 2.677 102 D HA 0.526 5.169 4.640 0.005 0.000 0.298 102 D C -0.782 175.202 176.300 -0.527 0.000 1.250 102 D CA -0.659 53.130 54.000 -0.353 0.000 0.888 102 D CB -0.018 40.745 40.800 -0.062 0.000 1.397 102 D HN -0.098 nan 8.370 nan 0.000 0.461 103 F N -0.151 119.784 119.950 -0.026 0.000 2.384 103 F HA 0.450 4.980 4.527 0.005 0.000 0.338 103 F C 0.190 176.008 175.800 0.030 0.000 1.103 103 F CA -0.623 57.406 58.000 0.049 0.000 1.157 103 F CB 0.962 40.038 39.000 0.126 0.000 1.167 103 F HN 0.086 nan 8.300 nan 0.000 0.529 104 I N 4.316 125.049 120.570 0.271 0.000 2.362 104 I HA 0.324 4.498 4.170 0.005 0.000 0.289 104 I C -0.541 175.684 176.117 0.181 0.000 0.994 104 I CA -0.781 60.630 61.300 0.185 0.000 1.158 104 I CB 1.188 39.275 38.000 0.145 0.000 1.315 104 I HN 0.148 nan 8.210 nan 0.000 0.451 105 V N 6.806 126.771 119.914 0.084 0.000 2.448 105 V HA 0.478 4.601 4.120 0.005 0.000 0.295 105 V C 0.184 176.160 176.094 -0.197 0.000 1.025 105 V CA -0.649 61.630 62.300 -0.035 0.000 0.859 105 V CB 1.870 33.748 31.823 0.091 0.000 0.988 105 V HN 0.525 nan 8.190 nan 0.000 0.431 106 M N 4.487 123.823 119.600 -0.439 0.000 2.180 106 M HA 0.801 5.284 4.480 0.005 0.000 0.350 106 M C -0.121 175.742 176.300 -0.727 0.000 1.125 106 M CA -0.219 54.670 55.300 -0.685 0.000 1.031 106 M CB 1.197 32.957 32.600 -1.401 0.000 1.623 106 M HN 0.741 nan 8.290 nan 0.000 0.451 107 A N 4.140 126.723 122.820 -0.395 0.000 2.556 107 A HA 0.945 5.268 4.320 0.005 0.000 0.294 107 A C -0.887 176.627 177.584 -0.116 0.000 1.091 107 A CA -0.910 50.978 52.037 -0.247 0.000 0.704 107 A CB 2.141 21.027 19.000 -0.189 0.000 1.300 107 A HN 0.834 nan 8.150 nan 0.000 0.406 108 R N 0.172 120.505 120.500 -0.279 0.000 2.574 108 R HA 0.635 4.978 4.340 0.005 0.000 0.288 108 R C -2.014 173.927 176.300 -0.597 0.000 1.004 108 R CA -0.413 55.560 56.100 -0.212 0.000 0.895 108 R CB 1.839 32.123 30.300 -0.027 0.000 1.191 108 R HN 0.696 nan 8.270 nan 0.000 0.444 109 Y N 0.189 120.593 120.300 0.172 0.000 2.615 109 Y HA 0.290 4.842 4.550 0.004 0.000 0.341 109 Y C 0.973 176.967 175.900 0.156 0.000 1.089 109 Y CA -1.130 57.077 58.100 0.178 0.000 1.049 109 Y CB 1.860 40.468 38.460 0.247 0.000 1.296 109 Y HN 0.340 nan 8.280 nan 0.000 0.470 110 K N -0.009 120.552 120.400 0.268 0.000 2.103 110 K HA 0.030 4.353 4.320 0.005 0.000 0.204 110 K C 0.292 176.995 176.600 0.172 0.000 1.052 110 K CA 1.629 58.018 56.287 0.170 0.000 0.945 110 K CB 0.072 32.641 32.500 0.115 0.000 0.722 110 K HN 0.791 nan 8.250 nan 0.000 0.443 111 T N -3.588 111.053 114.554 0.145 0.000 2.812 111 T HA 0.269 4.622 4.350 0.005 0.000 0.294 111 T C 0.517 175.035 174.700 -0.303 0.000 1.159 111 T CA -1.038 61.063 62.100 0.002 0.000 1.008 111 T CB 2.251 71.106 68.868 -0.022 0.000 1.289 111 T HN -0.014 nan 8.240 nan 0.000 0.514 112 R N 0.335 120.425 120.500 -0.683 0.000 2.091 112 R HA -0.133 4.210 4.340 0.005 0.000 0.238 112 R C 1.769 177.863 176.300 -0.343 0.000 1.136 112 R CA 2.167 57.657 56.100 -1.016 0.000 0.959 112 R CB -0.456 29.469 30.300 -0.626 0.000 0.856 112 R HN 0.786 nan 8.270 nan 0.000 0.437 113 E N 0.426 120.506 120.200 -0.201 0.000 2.058 113 E HA -0.230 4.123 4.350 0.005 0.000 0.194 113 E C 1.827 178.356 176.600 -0.119 0.000 0.997 113 E CA 1.768 58.097 56.400 -0.118 0.000 0.801 113 E CB -0.128 29.526 29.700 -0.076 0.000 0.746 113 E HN 0.469 nan 8.360 nan 0.000 0.450 114 E N -0.335 119.812 120.200 -0.088 0.000 2.051 114 E HA -0.219 4.134 4.350 0.005 0.000 0.192 114 E C 1.884 178.314 176.600 -0.282 0.000 0.991 114 E CA 1.007 57.361 56.400 -0.077 0.000 0.799 114 E CB -0.199 29.549 29.700 0.080 0.000 0.748 114 E HN 0.289 nan 8.360 nan 0.000 0.449 115 F N 1.178 120.851 119.950 -0.461 0.000 2.095 115 F HA -0.262 4.267 4.527 0.003 0.000 0.298 115 F C 2.079 177.662 175.800 -0.362 0.000 1.104 115 F CA 1.587 59.179 58.000 -0.681 0.000 1.232 115 F CB -0.207 38.647 39.000 -0.245 0.000 0.987 115 F HN 0.059 nan 8.300 nan 0.000 0.475 116 M N 0.241 119.579 119.600 -0.437 0.000 2.086 116 M HA -0.191 4.292 4.480 0.005 0.000 0.261 116 M C 2.302 178.388 176.300 -0.357 0.000 1.067 116 M CA 1.900 56.948 55.300 -0.420 0.000 1.116 116 M CB -1.501 30.995 32.600 -0.173 0.000 1.348 116 M HN 0.397 nan 8.290 nan 0.000 0.407 117 E N 0.687 120.726 120.200 -0.267 0.000 2.046 117 E HA -0.172 4.182 4.350 0.005 0.000 0.190 117 E C 1.860 178.337 176.600 -0.205 0.000 0.982 117 E CA 1.141 57.423 56.400 -0.196 0.000 0.800 117 E CB 0.216 29.839 29.700 -0.129 0.000 0.756 117 E HN 0.479 nan 8.360 nan 0.000 0.449 118 K N -0.952 119.300 120.400 -0.246 0.000 2.137 118 K HA -0.008 4.315 4.320 0.005 0.000 0.202 118 K C 1.761 178.270 176.600 -0.152 0.000 1.052 118 K CA 0.777 56.972 56.287 -0.154 0.000 0.961 118 K CB 0.073 32.552 32.500 -0.035 0.000 0.741 118 K HN 0.111 nan 8.250 nan 0.000 0.452 119 F N 0.755 120.400 119.950 -0.509 0.000 2.485 119 F HA 0.077 4.605 4.527 0.002 0.000 0.274 119 F C 1.874 177.405 175.800 -0.448 0.000 0.963 119 F CA 0.049 57.804 58.000 -0.409 0.000 1.169 119 F CB -0.301 38.472 39.000 -0.379 0.000 1.145 119 F HN -0.247 nan 8.300 nan 0.000 0.682 120 L N 1.252 122.114 121.223 -0.602 0.000 1.971 120 L HA -0.256 4.087 4.340 0.005 0.000 0.215 120 L C 2.116 178.764 176.870 -0.369 0.000 1.072 120 L CA 2.390 56.944 54.840 -0.477 0.000 0.758 120 L CB -1.084 40.670 42.059 -0.508 0.000 0.889 120 L HN 0.360 nan 8.230 nan 0.000 0.433 121 E N -0.835 119.175 120.200 -0.316 0.000 2.097 121 E HA -0.301 4.052 4.350 0.005 0.000 0.196 121 E C 2.226 178.689 176.600 -0.229 0.000 1.000 121 E CA 1.611 57.877 56.400 -0.223 0.000 0.804 121 E CB -0.127 29.463 29.700 -0.183 0.000 0.740 121 E HN 0.380 nan 8.360 nan 0.000 0.454 122 R N 0.530 120.864 120.500 -0.277 0.000 2.073 122 R HA -0.128 4.215 4.340 0.005 0.000 0.234 122 R C 2.274 178.395 176.300 -0.298 0.000 1.134 122 R CA 1.155 57.102 56.100 -0.256 0.000 0.952 122 R CB -0.199 29.950 30.300 -0.251 0.000 0.850 122 R HN 0.017 nan 8.270 nan 0.000 0.433 123 V N 1.168 120.813 119.914 -0.448 0.000 2.407 123 V HA -0.272 3.852 4.120 0.005 0.000 0.248 123 V C 2.326 178.268 176.094 -0.254 0.000 1.055 123 V CA 1.948 63.991 62.300 -0.428 0.000 1.049 123 V CB -0.327 31.094 31.823 -0.669 0.000 0.662 123 V HN 0.429 nan 8.190 nan 0.000 0.455 124 M N 0.444 119.913 119.600 -0.218 0.000 2.279 124 M HA -0.123 4.360 4.480 0.005 0.000 0.264 124 M C 2.172 178.400 176.300 -0.119 0.000 1.062 124 M CA 1.966 57.183 55.300 -0.138 0.000 1.099 124 M CB -0.505 32.026 32.600 -0.115 0.000 1.394 124 M HN 0.562 nan 8.290 nan 0.000 0.426 125 S N -0.063 115.557 115.700 -0.132 0.000 2.562 125 S HA 0.162 4.635 4.470 0.005 0.000 0.221 125 S C 0.699 175.235 174.600 -0.106 0.000 0.975 125 S CA -0.163 57.972 58.200 -0.107 0.000 0.918 125 S CB -0.622 62.515 63.200 -0.104 0.000 0.772 125 S HN 0.368 nan 8.310 nan 0.000 0.531 126 I N 4.074 124.569 120.570 -0.124 0.000 2.436 126 I HA 0.152 4.325 4.170 0.005 0.000 0.289 126 I C -0.999 175.052 176.117 -0.110 0.000 1.083 126 I CA -1.902 59.328 61.300 -0.118 0.000 1.372 126 I CB 1.170 39.088 38.000 -0.136 0.000 1.408 126 I HN 0.096 nan 8.210 nan 0.000 0.516 127 P HA -0.157 nan 4.420 nan 0.000 0.217 127 P C 0.948 178.145 177.300 -0.171 0.000 1.150 127 P CA 1.371 64.398 63.100 -0.122 0.000 0.832 127 P CB 0.317 31.949 31.700 -0.112 0.000 0.787 128 E N 0.029 120.108 120.200 -0.202 0.000 2.160 128 E HA -0.064 4.289 4.350 0.005 0.000 0.195 128 E C 0.661 177.162 176.600 -0.165 0.000 0.991 128 E CA 0.367 56.604 56.400 -0.272 0.000 0.810 128 E CB -0.662 28.925 29.700 -0.189 0.000 0.742 128 E HN 0.061 nan 8.360 nan 0.000 0.466 129 V N 2.376 122.223 119.914 -0.112 0.000 2.458 129 V HA -0.088 4.035 4.120 0.005 0.000 0.287 129 V C 1.333 177.400 176.094 -0.045 0.000 1.009 129 V CA 0.444 62.705 62.300 -0.065 0.000 1.091 129 V CB 0.884 32.666 31.823 -0.068 0.000 0.960 129 V HN 0.169 nan 8.190 nan 0.000 0.476 130 E N 5.168 125.362 120.200 -0.009 0.000 2.030 130 E HA 0.054 4.407 4.350 0.005 0.000 0.189 130 E C 0.886 177.499 176.600 0.021 0.000 0.974 130 E CA 1.144 57.553 56.400 0.015 0.000 0.807 130 E CB 0.347 30.084 29.700 0.061 0.000 0.771 130 E HN 0.568 nan 8.360 nan 0.000 0.451 131 R N -1.123 119.400 120.500 0.038 0.000 2.734 131 R HA 0.427 4.770 4.340 0.005 0.000 0.271 131 R C -0.976 175.359 176.300 0.058 0.000 1.021 131 R CA -0.070 56.055 56.100 0.042 0.000 0.893 131 R CB 1.336 31.665 30.300 0.047 0.000 1.244 131 R HN 0.316 nan 8.270 nan 0.000 0.464 132 T N -3.020 111.573 114.554 0.065 0.000 2.843 132 T HA 0.636 4.989 4.350 0.005 0.000 0.302 132 T C -1.065 173.692 174.700 0.096 0.000 1.232 132 T CA -0.737 61.419 62.100 0.094 0.000 1.009 132 T CB 2.025 70.961 68.868 0.114 0.000 1.254 132 T HN 0.311 nan 8.240 nan 0.000 0.504 133 S N 0.109 115.876 115.700 0.111 0.000 2.750 133 S HA 0.656 5.129 4.470 0.005 0.000 0.276 133 S C -0.812 173.854 174.600 0.110 0.000 1.165 133 S CA -0.401 57.855 58.200 0.094 0.000 1.047 133 S CB 0.334 63.571 63.200 0.062 0.000 1.056 133 S HN 1.306 nan 8.310 nan 0.000 0.481 134 A N 5.009 127.909 122.820 0.133 0.000 2.252 134 A HA 0.630 4.954 4.320 0.005 0.000 0.309 134 A C -0.082 177.519 177.584 0.028 0.000 1.285 134 A CA -0.543 51.569 52.037 0.126 0.000 0.900 134 A CB 0.554 19.716 19.000 0.268 0.000 1.157 134 A HN 0.765 nan 8.150 nan 0.000 0.536 135 Q N 2.014 121.800 119.800 -0.024 0.000 2.303 135 Q HA 0.321 4.664 4.340 0.005 0.000 0.257 135 Q C -0.691 175.228 176.000 -0.135 0.000 0.941 135 Q CA -0.418 55.348 55.803 -0.061 0.000 0.931 135 Q CB 2.010 30.720 28.738 -0.047 0.000 1.215 135 Q HN 0.490 nan 8.270 nan 0.000 0.437 136 V N 3.580 123.396 119.914 -0.163 0.000 2.408 136 V HA 0.081 4.204 4.120 0.005 0.000 0.267 136 V C 0.326 176.296 176.094 -0.206 0.000 1.047 136 V CA -0.418 61.722 62.300 -0.267 0.000 0.937 136 V CB 1.219 32.858 31.823 -0.308 0.000 0.999 136 V HN 0.482 nan 8.190 nan 0.000 0.472 137 V N 6.894 126.681 119.914 -0.211 0.000 2.427 137 V HA 0.070 4.193 4.120 0.005 0.000 0.268 137 V C 0.944 176.951 176.094 -0.145 0.000 1.046 137 V CA 0.320 62.538 62.300 -0.136 0.000 0.970 137 V CB 1.337 33.104 31.823 -0.093 0.000 1.001 137 V HN 0.839 nan 8.190 nan 0.000 0.476 138 V N 1.832 121.682 119.914 -0.106 0.000 3.621 138 V HA 0.492 4.615 4.120 0.005 0.000 0.285 138 V C 0.339 176.399 176.094 -0.056 0.000 1.346 138 V CA 0.130 62.375 62.300 -0.091 0.000 1.104 138 V CB -0.049 31.727 31.823 -0.078 0.000 0.913 138 V HN 0.650 nan 8.190 nan 0.000 0.432 139 K N 0.858 121.230 120.400 -0.045 0.000 2.589 139 K HA 0.544 4.867 4.320 0.005 0.000 0.253 139 K C -1.463 175.127 176.600 -0.017 0.000 0.974 139 K CA -0.456 55.815 56.287 -0.027 0.000 0.835 139 K CB 1.481 33.968 32.500 -0.022 0.000 1.272 139 K HN 0.263 nan 8.250 nan 0.000 0.444 140 I N 6.995 127.561 120.570 -0.007 0.000 2.291 140 I HA 0.183 4.357 4.170 0.005 0.000 0.290 140 I C 0.622 176.742 176.117 0.005 0.000 1.050 140 I CA -0.463 60.841 61.300 0.005 0.000 1.245 140 I CB 0.743 38.753 38.000 0.016 0.000 1.405 140 I HN 0.643 nan 8.210 nan 0.000 0.478 141 I N 5.007 125.578 120.570 0.001 0.000 2.500 141 I HA 0.023 4.196 4.170 0.005 0.000 0.252 141 I C 0.893 177.011 176.117 0.001 0.000 1.142 141 I CA 1.145 62.445 61.300 -0.001 0.000 1.451 141 I CB -0.200 37.796 38.000 -0.007 0.000 1.093 141 I HN 0.492 nan 8.210 nan 0.000 0.430 142 K N 0.436 120.837 120.400 0.003 0.000 2.572 142 K HA 0.325 4.648 4.320 0.005 0.000 0.263 142 K C -1.297 175.304 176.600 0.002 0.000 0.932 142 K CA -0.501 55.786 56.287 -0.001 0.000 0.838 142 K CB 1.537 34.030 32.500 -0.012 0.000 1.366 142 K HN -0.047 nan 8.250 nan 0.000 0.425 143 E N 2.397 122.592 120.200 -0.009 0.000 2.738 143 E HA 0.206 4.559 4.350 0.005 0.000 0.347 143 E C -1.796 174.761 176.600 -0.072 0.000 1.077 143 E CA -0.219 56.169 56.400 -0.019 0.000 0.755 143 E CB 1.037 30.738 29.700 0.001 0.000 1.576 143 E HN 0.442 nan 8.360 nan 0.000 0.379 144 S N 4.969 120.616 115.700 -0.089 0.000 2.128 144 S HA 0.227 4.700 4.470 0.005 0.000 0.157 144 S C -1.687 172.837 174.600 -0.127 0.000 1.650 144 S CA -0.777 57.334 58.200 -0.147 0.000 1.269 144 S CB 1.042 64.165 63.200 -0.127 0.000 1.227 144 S HN 0.510 nan 8.310 nan 0.000 0.405 145 P HA -0.113 nan 4.420 nan 0.000 0.225 145 P C 1.103 178.360 177.300 -0.071 0.000 1.148 145 P CA 0.900 63.968 63.100 -0.054 0.000 0.779 145 P CB 0.010 31.692 31.700 -0.030 0.000 0.780 146 N N 0.349 118.968 118.700 -0.135 0.000 2.381 146 N HA -0.081 4.662 4.740 0.005 0.000 0.182 146 N C 0.600 175.994 175.510 -0.194 0.000 1.025 146 N CA 0.633 53.587 53.050 -0.159 0.000 0.888 146 N CB -0.629 37.732 38.487 -0.209 0.000 0.965 146 N HN 0.103 nan 8.380 nan 0.000 0.438 147 I N 3.278 123.724 120.570 -0.207 0.000 2.311 147 I HA 0.001 4.174 4.170 0.005 0.000 0.297 147 I C 1.416 177.531 176.117 -0.004 0.000 1.131 147 I CA -0.235 60.942 61.300 -0.205 0.000 1.289 147 I CB 0.349 38.222 38.000 -0.213 0.000 1.446 147 I HN -0.020 nan 8.210 nan 0.000 0.524 148 V N 4.481 124.405 119.914 0.017 0.000 3.565 148 V HA 0.338 4.461 4.120 0.005 0.000 0.260 148 V C 0.771 176.936 176.094 0.118 0.000 1.231 148 V CA 0.431 62.809 62.300 0.131 0.000 1.100 148 V CB -0.005 31.836 31.823 0.030 0.000 0.807 148 V HN 0.398 nan 8.190 nan 0.000 0.454 149 I N 2.158 122.747 120.570 0.032 0.000 2.354 149 I HA 0.514 4.687 4.170 0.005 0.000 0.286 149 I C -0.383 175.766 176.117 0.053 0.000 1.007 149 I CA -0.576 60.641 61.300 -0.138 0.000 1.167 149 I CB 1.090 39.030 38.000 -0.100 0.000 1.320 149 I HN 0.179 nan 8.210 nan 0.000 0.458 150 F N 0.000 119.955 119.950 0.009 0.000 2.286 150 F HA 0.000 4.531 4.527 0.006 0.000 0.279 150 F CA 0.000 58.017 58.000 0.029 0.000 1.383 150 F CB 0.000 39.010 39.000 0.016 0.000 1.145 150 F HN 0.000 nan 8.300 nan 0.000 0.574