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 1y7z_1_D DATA FIRST_RESID 1 DATA SEQUENCE MHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGAVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH 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 0.000 176.316 176.300 0.027 0.000 1.140 1 M CA 0.000 55.289 55.300 -0.018 0.000 0.988 1 M CB 0.000 32.562 32.600 -0.064 0.000 1.302 2 H N 1.674 120.715 119.070 -0.047 0.000 2.499 2 H HA 0.557 5.115 4.556 0.002 0.000 0.262 2 H C -1.421 173.880 175.328 -0.045 0.000 1.363 2 H CA -0.029 55.995 56.048 -0.040 0.000 1.072 2 H CB 0.194 29.938 29.762 -0.030 0.000 1.602 2 H HN 0.359 nan 8.280 nan 0.000 0.526 3 L N 1.614 122.678 121.223 -0.265 0.000 2.309 3 L HA 0.215 4.556 4.340 0.002 0.000 0.282 3 L C 0.630 177.319 176.870 -0.301 0.000 1.036 3 L CA -0.534 54.146 54.840 -0.266 0.000 0.806 3 L CB 1.909 43.863 42.059 -0.175 0.000 1.220 3 L HN 0.231 nan 8.230 nan 0.000 0.429 4 T N 4.222 118.608 114.554 -0.281 0.000 2.897 4 T HA 0.117 4.468 4.350 0.002 0.000 0.294 4 T C -1.615 173.005 174.700 -0.134 0.000 1.004 4 T CA -1.014 60.965 62.100 -0.201 0.000 1.106 4 T CB 1.475 70.246 68.868 -0.162 0.000 0.949 4 T HN 0.402 nan 8.240 nan 0.000 0.520 5 P HA -0.150 nan 4.420 nan 0.000 0.217 5 P C 1.097 178.355 177.300 -0.069 0.000 1.151 5 P CA 1.187 64.241 63.100 -0.077 0.000 0.849 5 P CB 0.230 31.895 31.700 -0.057 0.000 0.787 6 E N -0.497 119.664 120.200 -0.066 0.000 2.106 6 E HA -0.151 4.200 4.350 0.002 0.000 0.192 6 E C 1.954 178.516 176.600 -0.064 0.000 0.984 6 E CA 1.053 57.420 56.400 -0.054 0.000 0.806 6 E CB -0.734 28.938 29.700 -0.046 0.000 0.750 6 E HN 0.435 nan 8.360 nan 0.000 0.458 7 E N 0.727 120.874 120.200 -0.087 0.000 2.072 7 E HA -0.110 4.241 4.350 0.002 0.000 0.190 7 E C 1.850 178.379 176.600 -0.118 0.000 0.982 7 E CA 0.755 57.094 56.400 -0.102 0.000 0.803 7 E CB -0.025 29.600 29.700 -0.126 0.000 0.755 7 E HN 0.193 nan 8.360 nan 0.000 0.453 8 K N 0.811 121.140 120.400 -0.118 0.000 2.026 8 K HA -0.135 4.186 4.320 0.002 0.000 0.208 8 K C 2.520 179.067 176.600 -0.087 0.000 1.048 8 K CA 1.596 57.811 56.287 -0.120 0.000 0.929 8 K CB -0.303 32.134 32.500 -0.106 0.000 0.713 8 K HN 0.061 nan 8.250 nan 0.000 0.439 9 S N 1.072 116.736 115.700 -0.061 0.000 2.402 9 S HA -0.094 4.377 4.470 0.002 0.000 0.229 9 S C 2.275 176.870 174.600 -0.009 0.000 1.021 9 S CA 0.987 59.169 58.200 -0.030 0.000 0.974 9 S CB -0.149 63.036 63.200 -0.025 0.000 0.800 9 S HN 0.300 nan 8.310 nan 0.000 0.484 10 A N 1.361 124.171 122.820 -0.016 0.000 1.898 10 A HA 0.136 4.457 4.320 0.002 0.000 0.216 10 A C 2.416 180.047 177.584 0.079 0.000 1.181 10 A CA 1.478 53.528 52.037 0.022 0.000 0.620 10 A CB -1.121 17.884 19.000 0.008 0.000 0.819 10 A HN 0.455 nan 8.150 nan 0.000 0.442 11 V N -0.610 119.286 119.914 -0.030 0.000 2.220 11 V HA -0.261 3.860 4.120 0.002 0.000 0.246 11 V C 2.729 178.899 176.094 0.127 0.000 1.049 11 V CA 2.602 64.815 62.300 -0.145 0.000 1.003 11 V CB -1.325 30.224 31.823 -0.456 0.000 0.634 11 V HN 0.580 nan 8.190 nan 0.000 0.444 12 T N -0.003 114.578 114.554 0.044 0.000 2.653 12 T HA -0.273 4.079 4.350 0.002 0.000 0.268 12 T C 1.917 176.718 174.700 0.170 0.000 1.035 12 T CA 2.051 64.210 62.100 0.097 0.000 1.154 12 T CB -0.425 68.452 68.868 0.016 0.000 0.862 12 T HN 0.591 nan 8.240 nan 0.000 0.441 13 A N 0.931 123.823 122.820 0.121 0.000 1.968 13 A HA 0.084 4.406 4.320 0.002 0.000 0.217 13 A C 2.238 179.883 177.584 0.102 0.000 1.169 13 A CA 0.893 52.989 52.037 0.099 0.000 0.638 13 A CB -0.538 18.497 19.000 0.058 0.000 0.812 13 A HN 0.457 nan 8.150 nan 0.000 0.446 14 L N -1.344 119.963 121.223 0.139 0.000 2.131 14 L HA -0.061 4.281 4.340 0.002 0.000 0.206 14 L C 2.136 179.042 176.870 0.060 0.000 1.087 14 L CA 1.509 56.334 54.840 -0.025 0.000 0.767 14 L CB -1.034 41.007 42.059 -0.031 0.000 0.917 14 L HN 0.753 nan 8.230 nan 0.000 0.441 15 W N 1.210 122.574 121.300 0.106 0.000 2.342 15 W HA -0.204 4.457 4.660 0.002 0.000 0.297 15 W C 1.925 178.514 176.519 0.116 0.000 1.213 15 W CA 1.487 58.926 57.345 0.156 0.000 1.251 15 W CB -0.276 29.312 29.460 0.213 0.000 1.136 15 W HN 0.352 nan 8.180 nan 0.000 0.526 16 G N 0.526 109.429 108.800 0.171 0.000 2.462 16 G HA2 -0.288 3.673 3.960 0.002 0.000 0.220 16 G HA3 -0.288 3.673 3.960 0.002 0.000 0.220 16 G C 1.473 176.386 174.900 0.022 0.000 1.121 16 G CA 0.761 45.912 45.100 0.085 0.000 0.758 16 G HN 0.255 nan 8.290 nan 0.000 0.559 17 K N -0.241 120.183 120.400 0.039 0.000 2.444 17 K HA 0.216 4.537 4.320 0.002 0.000 0.193 17 K C 0.029 176.702 176.600 0.122 0.000 1.024 17 K CA -0.301 56.059 56.287 0.121 0.000 1.077 17 K CB 0.788 33.457 32.500 0.281 0.000 0.833 17 K HN 0.142 nan 8.250 nan 0.000 0.517 18 V N 2.516 122.374 119.914 -0.093 0.000 2.546 18 V HA 0.045 4.167 4.120 0.002 0.000 0.284 18 V C 0.158 176.082 176.094 -0.283 0.000 1.050 18 V CA -0.901 61.239 62.300 -0.268 0.000 0.981 18 V CB 1.242 32.581 31.823 -0.806 0.000 0.990 18 V HN 0.217 nan 8.190 nan 0.000 0.474 19 N N 4.131 122.696 118.700 -0.225 0.000 2.500 19 N HA 0.137 4.878 4.740 0.002 0.000 0.236 19 N C 0.670 176.067 175.510 -0.189 0.000 1.022 19 N CA -0.079 52.874 53.050 -0.161 0.000 0.935 19 N CB 1.631 40.053 38.487 -0.107 0.000 1.147 19 N HN 0.390 nan 8.380 nan 0.000 0.512 20 V N 3.102 122.918 119.914 -0.163 0.000 2.490 20 V HA -0.215 3.907 4.120 0.002 0.000 0.250 20 V C 1.282 177.343 176.094 -0.056 0.000 1.061 20 V CA 1.574 63.813 62.300 -0.101 0.000 1.064 20 V CB -0.363 31.462 31.823 0.003 0.000 0.670 20 V HN 0.555 nan 8.190 nan 0.000 0.461 21 D N 0.094 120.465 120.400 -0.048 0.000 2.084 21 D HA -0.158 4.483 4.640 0.002 0.000 0.194 21 D C 2.269 178.547 176.300 -0.037 0.000 0.990 21 D CA 1.536 55.519 54.000 -0.029 0.000 0.826 21 D CB -0.169 40.618 40.800 -0.022 0.000 0.971 21 D HN 0.529 nan 8.370 nan 0.000 0.453 22 E N 0.033 120.203 120.200 -0.050 0.000 2.046 22 E HA -0.072 4.279 4.350 0.002 0.000 0.190 22 E C 2.268 178.831 176.600 -0.062 0.000 0.982 22 E CA 0.547 56.927 56.400 -0.034 0.000 0.800 22 E CB 0.082 29.779 29.700 -0.006 0.000 0.756 22 E HN 0.080 nan 8.360 nan 0.000 0.449 23 V N 1.032 120.854 119.914 -0.153 0.000 2.427 23 V HA -0.157 3.964 4.120 0.002 0.000 0.248 23 V C 2.321 178.344 176.094 -0.119 0.000 1.051 23 V CA 1.882 64.046 62.300 -0.228 0.000 1.048 23 V CB -0.856 30.748 31.823 -0.365 0.000 0.666 23 V HN 0.378 nan 8.190 nan 0.000 0.456 24 G N 0.262 109.017 108.800 -0.076 0.000 2.421 24 G HA2 -0.140 3.821 3.960 0.002 0.000 0.216 24 G HA3 -0.140 3.821 3.960 0.002 0.000 0.216 24 G C 1.641 176.519 174.900 -0.036 0.000 1.171 24 G CA 0.912 45.986 45.100 -0.043 0.000 0.775 24 G HN 0.563 nan 8.290 nan 0.000 0.543 25 G N 0.107 108.891 108.800 -0.027 0.000 2.418 25 G HA2 -0.142 3.820 3.960 0.002 0.000 0.217 25 G HA3 -0.142 3.820 3.960 0.002 0.000 0.217 25 G C 1.585 176.477 174.900 -0.013 0.000 1.158 25 G CA 1.094 46.186 45.100 -0.014 0.000 0.771 25 G HN 0.487 nan 8.290 nan 0.000 0.545 26 E N 0.225 120.419 120.200 -0.011 0.000 2.072 26 E HA -0.024 4.328 4.350 0.002 0.000 0.191 26 E C 2.906 179.497 176.600 -0.015 0.000 0.985 26 E CA 0.719 57.120 56.400 0.003 0.000 0.801 26 E CB -0.110 29.623 29.700 0.056 0.000 0.750 26 E HN 0.353 nan 8.360 nan 0.000 0.452 27 A N 1.068 123.867 122.820 -0.034 0.000 1.858 27 A HA -0.183 4.138 4.320 0.002 0.000 0.216 27 A C 2.127 179.696 177.584 -0.024 0.000 1.190 27 A CA 1.133 53.147 52.037 -0.038 0.000 0.617 27 A CB -0.685 18.275 19.000 -0.066 0.000 0.827 27 A HN 0.295 nan 8.150 nan 0.000 0.443 28 L N -0.041 121.166 121.223 -0.027 0.000 2.046 28 L HA -0.028 4.313 4.340 0.002 0.000 0.208 28 L C 2.444 179.292 176.870 -0.036 0.000 1.077 28 L CA 2.166 56.989 54.840 -0.028 0.000 0.747 28 L CB -0.806 41.232 42.059 -0.036 0.000 0.896 28 L HN 0.339 nan 8.230 nan 0.000 0.432 29 G N -1.219 107.563 108.800 -0.030 0.000 2.402 29 G HA2 -0.223 3.739 3.960 0.002 0.000 0.216 29 G HA3 -0.223 3.739 3.960 0.002 0.000 0.216 29 G C 1.757 176.636 174.900 -0.036 0.000 1.162 29 G CA 0.577 45.659 45.100 -0.029 0.000 0.777 29 G HN 0.328 nan 8.290 nan 0.000 0.539 30 R N -0.599 119.880 120.500 -0.036 0.000 2.096 30 R HA 0.011 4.352 4.340 0.002 0.000 0.235 30 R C 2.490 178.760 176.300 -0.050 0.000 1.127 30 R CA 1.031 57.099 56.100 -0.054 0.000 0.968 30 R CB -0.480 29.788 30.300 -0.053 0.000 0.861 30 R HN 0.371 nan 8.270 nan 0.000 0.440 31 L N 1.175 122.397 121.223 -0.002 0.000 1.989 31 L HA -0.193 4.148 4.340 0.002 0.000 0.211 31 L C 1.957 178.828 176.870 0.001 0.000 1.071 31 L CA 1.748 56.622 54.840 0.056 0.000 0.749 31 L CB -0.330 41.769 42.059 0.066 0.000 0.890 31 L HN 0.154 nan 8.230 nan 0.000 0.431 32 L N -1.623 119.589 121.223 -0.018 0.000 2.265 32 L HA -0.170 4.172 4.340 0.002 0.000 0.215 32 L C 2.220 179.052 176.870 -0.063 0.000 1.117 32 L CA 0.697 55.524 54.840 -0.022 0.000 0.782 32 L CB -0.516 41.536 42.059 -0.011 0.000 0.914 32 L HN 0.212 nan 8.230 nan 0.000 0.441 33 V N -1.409 118.451 119.914 -0.090 0.000 2.492 33 V HA -0.099 4.022 4.120 0.002 0.000 0.241 33 V C 2.257 178.232 176.094 -0.199 0.000 1.041 33 V CA 0.750 62.983 62.300 -0.112 0.000 1.057 33 V CB 0.551 32.320 31.823 -0.089 0.000 0.711 33 V HN 0.113 nan 8.190 nan 0.000 0.468 34 V N -1.142 118.586 119.914 -0.311 0.000 2.379 34 V HA -0.118 4.003 4.120 0.002 0.000 0.245 34 V C 0.833 176.404 176.094 -0.871 0.000 1.044 34 V CA 1.385 63.328 62.300 -0.595 0.000 1.036 34 V CB -0.550 30.827 31.823 -0.742 0.000 0.664 34 V HN 0.614 nan 8.190 nan 0.000 0.453 35 Y N 0.280 120.341 120.300 -0.399 0.000 2.915 35 Y HA 0.395 4.946 4.550 0.002 0.000 0.350 35 Y C -1.619 173.790 175.900 -0.819 0.000 1.061 35 Y CA -3.000 54.525 58.100 -0.959 0.000 1.179 35 Y CB 0.116 37.862 38.460 -1.189 0.000 1.180 35 Y HN 0.159 nan 8.280 nan 0.000 0.605 36 P HA -0.234 nan 4.420 nan 0.000 0.218 36 P C 1.157 178.475 177.300 0.030 0.000 1.146 36 P CA 1.839 64.901 63.100 -0.064 0.000 0.820 36 P CB -0.079 31.655 31.700 0.057 0.000 0.778 37 W N 0.655 122.008 121.300 0.089 0.000 2.525 37 W HA -0.051 4.610 4.660 0.002 0.000 0.259 37 W C 1.596 178.141 176.519 0.043 0.000 1.253 37 W CA 1.339 58.708 57.345 0.040 0.000 1.262 37 W CB -2.418 27.058 29.460 0.027 0.000 1.122 37 W HN -0.043 nan 8.180 nan 0.000 0.607 38 T N -1.527 112.967 114.554 -0.100 0.000 3.113 38 T HA -0.128 4.223 4.350 0.002 0.000 0.263 38 T C 1.445 176.284 174.700 0.231 0.000 1.143 38 T CA 1.272 63.446 62.100 0.123 0.000 1.090 38 T CB -0.475 68.442 68.868 0.082 0.000 0.922 38 T HN 0.468 nan 8.240 nan 0.000 0.521 39 Q N 0.997 120.872 119.800 0.125 0.000 2.436 39 Q HA -0.014 4.327 4.340 0.002 0.000 0.209 39 Q C 2.479 178.467 176.000 -0.020 0.000 0.965 39 Q CA 0.692 56.583 55.803 0.147 0.000 0.910 39 Q CB -0.258 28.532 28.738 0.088 0.000 0.980 39 Q HN 0.751 nan 8.270 nan 0.000 0.491 40 R N -0.047 120.336 120.500 -0.195 0.000 2.200 40 R HA -0.131 4.210 4.340 0.002 0.000 0.234 40 R C 0.855 176.797 176.300 -0.598 0.000 1.127 40 R CA 1.351 57.205 56.100 -0.411 0.000 0.989 40 R CB -0.317 29.644 30.300 -0.565 0.000 0.869 40 R HN 0.224 nan 8.270 nan 0.000 0.459 41 F N -0.316 119.370 119.950 -0.440 0.000 2.749 41 F HA 0.276 4.804 4.527 0.002 0.000 0.300 41 F C 0.326 175.504 175.800 -1.037 0.000 1.103 41 F CA -0.177 57.349 58.000 -0.789 0.000 1.342 41 F CB 0.437 38.769 39.000 -1.114 0.000 1.098 41 F HN -0.137 nan 8.300 nan 0.000 0.586 42 F N -0.049 119.768 119.950 -0.221 0.000 2.739 42 F HA 0.306 4.834 4.527 0.002 0.000 0.345 42 F C 1.183 176.806 175.800 -0.295 0.000 1.373 42 F CA -0.500 57.139 58.000 -0.601 0.000 1.160 42 F CB 0.055 38.480 39.000 -0.957 0.000 1.137 42 F HN -0.152 nan 8.300 nan 0.000 0.524 43 E N 0.176 120.354 120.200 -0.036 0.000 2.112 43 E HA -0.116 4.235 4.350 0.002 0.000 0.190 43 E C 2.191 178.860 176.600 0.116 0.000 0.979 43 E CA 1.281 57.701 56.400 0.032 0.000 0.814 43 E CB -0.085 29.614 29.700 -0.001 0.000 0.762 43 E HN 0.448 nan 8.360 nan 0.000 0.460 44 S N -0.147 115.655 115.700 0.170 0.000 2.555 44 S HA 0.016 4.487 4.470 0.002 0.000 0.230 44 S C 1.783 176.625 174.600 0.403 0.000 0.978 44 S CA 0.190 58.540 58.200 0.249 0.000 0.934 44 S CB -0.673 62.668 63.200 0.236 0.000 0.766 44 S HN 0.197 nan 8.310 nan 0.000 0.533 45 F N 2.048 122.055 119.950 0.096 0.000 2.456 45 F HA 0.304 4.833 4.527 0.002 0.000 0.298 45 F C 2.028 177.859 175.800 0.051 0.000 1.104 45 F CA 0.121 58.167 58.000 0.076 0.000 1.435 45 F CB 0.003 39.055 39.000 0.086 0.000 1.078 45 F HN 0.600 nan 8.300 nan 0.000 0.546 46 G N 0.403 109.347 108.800 0.240 0.000 2.395 46 G HA2 -0.226 3.735 3.960 0.002 0.000 0.201 46 G HA3 -0.226 3.735 3.960 0.002 0.000 0.201 46 G C -1.505 173.460 174.900 0.110 0.000 1.206 46 G CA -0.404 44.779 45.100 0.137 0.000 1.210 46 G HN 0.116 nan 8.290 nan 0.000 0.557 47 D N 1.175 121.624 120.400 0.082 0.000 2.336 47 D HA 0.549 5.191 4.640 0.002 0.000 0.249 47 D C 0.936 177.274 176.300 0.062 0.000 1.213 47 D CA -0.114 53.922 54.000 0.060 0.000 0.870 47 D CB 0.262 41.088 40.800 0.042 0.000 1.076 47 D HN 0.492 nan 8.370 nan 0.000 0.483 48 L N 2.936 124.194 121.223 0.058 0.000 3.288 48 L HA 0.220 4.561 4.340 0.002 0.000 0.293 48 L C 1.456 178.345 176.870 0.032 0.000 1.294 48 L CA -0.300 54.569 54.840 0.050 0.000 1.006 48 L CB 0.439 42.538 42.059 0.065 0.000 1.407 48 L HN 0.231 nan 8.230 nan 0.000 0.592 49 S N -0.223 115.494 115.700 0.028 0.000 2.447 49 S HA -0.024 4.447 4.470 0.002 0.000 0.233 49 S C 1.019 175.627 174.600 0.012 0.000 1.006 49 S CA 1.262 59.474 58.200 0.020 0.000 0.957 49 S CB -0.154 63.057 63.200 0.019 0.000 0.773 49 S HN 0.690 nan 8.310 nan 0.000 0.507 50 T N -2.695 111.865 114.554 0.009 0.000 2.883 50 T HA 0.432 4.783 4.350 0.002 0.000 0.301 50 T C -2.837 171.860 174.700 -0.005 0.000 1.158 50 T CA -1.839 60.261 62.100 0.000 0.000 1.007 50 T CB 1.712 70.580 68.868 0.000 0.000 1.186 50 T HN -0.322 nan 8.240 nan 0.000 0.499 51 P HA -0.153 nan 4.420 nan 0.000 0.215 51 P C 1.165 178.456 177.300 -0.015 0.000 1.163 51 P CA 1.502 64.588 63.100 -0.023 0.000 0.894 51 P CB -0.052 31.630 31.700 -0.031 0.000 0.791 52 D N -0.267 120.126 120.400 -0.012 0.000 2.106 52 D HA -0.196 4.445 4.640 0.002 0.000 0.191 52 D C 1.923 178.222 176.300 -0.001 0.000 0.997 52 D CA 1.855 55.851 54.000 -0.008 0.000 0.834 52 D CB -0.925 39.870 40.800 -0.007 0.000 0.956 52 D HN 0.148 nan 8.370 nan 0.000 0.448 53 A N 0.790 123.612 122.820 0.005 0.000 2.015 53 A HA -0.054 4.267 4.320 0.002 0.000 0.219 53 A C 2.554 180.150 177.584 0.021 0.000 1.163 53 A CA 0.886 52.932 52.037 0.014 0.000 0.646 53 A CB -0.417 18.594 19.000 0.018 0.000 0.806 53 A HN 0.160 nan 8.150 nan 0.000 0.448 54 V N -0.309 119.614 119.914 0.014 0.000 2.331 54 V HA -0.173 3.948 4.120 0.002 0.000 0.242 54 V C 2.550 178.652 176.094 0.012 0.000 1.034 54 V CA 1.644 63.955 62.300 0.019 0.000 1.027 54 V CB -0.553 31.273 31.823 0.005 0.000 0.667 54 V HN 0.474 nan 8.190 nan 0.000 0.457 55 M N 0.687 120.287 119.600 -0.000 0.000 2.279 55 M HA -0.056 4.426 4.480 0.002 0.000 0.264 55 M C 2.115 178.415 176.300 -0.000 0.000 1.062 55 M CA 1.932 57.230 55.300 -0.004 0.000 1.099 55 M CB -1.635 30.958 32.600 -0.012 0.000 1.394 55 M HN 0.443 nan 8.290 nan 0.000 0.426 56 G N -0.130 108.672 108.800 0.003 0.000 2.662 56 G HA2 -0.096 3.865 3.960 0.002 0.000 0.212 56 G HA3 -0.096 3.865 3.960 0.002 0.000 0.212 56 G C 0.752 175.654 174.900 0.004 0.000 1.141 56 G CA -0.236 44.864 45.100 0.002 0.000 0.797 56 G HN 0.418 nan 8.290 nan 0.000 0.531 57 N N 1.794 120.503 118.700 0.015 0.000 2.429 57 N HA 0.047 4.788 4.740 0.002 0.000 0.271 57 N C -1.016 174.494 175.510 0.000 0.000 1.272 57 N CA -1.332 51.730 53.050 0.020 0.000 0.921 57 N CB 1.861 40.383 38.487 0.058 0.000 1.128 57 N HN 0.040 nan 8.380 nan 0.000 0.481 58 P HA -0.137 nan 4.420 nan 0.000 0.218 58 P C 0.859 178.104 177.300 -0.091 0.000 1.149 58 P CA 1.218 64.292 63.100 -0.044 0.000 0.817 58 P CB 0.461 32.135 31.700 -0.044 0.000 0.785 59 K N -0.297 120.009 120.400 -0.157 0.000 2.097 59 K HA -0.046 4.275 4.320 0.002 0.000 0.205 59 K C 2.105 178.513 176.600 -0.320 0.000 1.050 59 K CA 0.907 56.947 56.287 -0.412 0.000 0.938 59 K CB -0.441 31.608 32.500 -0.751 0.000 0.718 59 K HN -0.018 nan 8.250 nan 0.000 0.442 60 V N 1.445 121.348 119.914 -0.018 0.000 2.307 60 V HA -0.254 3.867 4.120 0.002 0.000 0.245 60 V C 1.895 178.027 176.094 0.065 0.000 1.045 60 V CA 1.754 64.137 62.300 0.139 0.000 1.024 60 V CB -0.273 31.616 31.823 0.110 0.000 0.651 60 V HN 0.261 nan 8.190 nan 0.000 0.449 61 K N 0.479 120.888 120.400 0.015 0.000 2.097 61 K HA -0.092 4.229 4.320 0.002 0.000 0.206 61 K C 2.167 178.772 176.600 0.007 0.000 1.049 61 K CA 1.542 57.832 56.287 0.005 0.000 0.933 61 K CB -0.472 32.024 32.500 -0.007 0.000 0.717 61 K HN 0.481 nan 8.250 nan 0.000 0.442 62 A N 0.176 122.994 122.820 -0.003 0.000 1.970 62 A HA -0.150 4.171 4.320 0.002 0.000 0.216 62 A C 1.916 179.537 177.584 0.062 0.000 1.170 62 A CA 1.431 53.471 52.037 0.005 0.000 0.645 62 A CB -0.550 18.431 19.000 -0.031 0.000 0.816 62 A HN 0.351 nan 8.150 nan 0.000 0.447 63 H N -0.206 118.865 119.070 0.001 0.000 2.395 63 H HA 0.048 4.605 4.556 0.002 0.000 0.299 63 H C 2.127 177.502 175.328 0.079 0.000 1.070 63 H CA 1.511 57.615 56.048 0.093 0.000 1.356 63 H CB -0.476 29.433 29.762 0.246 0.000 1.401 63 H HN 0.319 nan 8.280 nan 0.000 0.524 64 G N 0.549 109.352 108.800 0.005 0.000 2.422 64 G HA2 -0.281 3.681 3.960 0.002 0.000 0.218 64 G HA3 -0.281 3.681 3.960 0.002 0.000 0.218 64 G C 1.729 176.602 174.900 -0.045 0.000 1.146 64 G CA 0.676 45.747 45.100 -0.049 0.000 0.769 64 G HN 0.368 nan 8.290 nan 0.000 0.547 65 K N 0.456 120.847 120.400 -0.016 0.000 2.148 65 K HA -0.024 4.298 4.320 0.002 0.000 0.204 65 K C 2.402 179.014 176.600 0.020 0.000 1.050 65 K CA 1.208 57.499 56.287 0.007 0.000 0.942 65 K CB -0.136 32.371 32.500 0.012 0.000 0.724 65 K HN 0.286 nan 8.250 nan 0.000 0.446 66 K N 0.257 120.653 120.400 -0.006 0.000 2.057 66 K HA -0.073 4.248 4.320 0.002 0.000 0.206 66 K C 1.951 178.557 176.600 0.010 0.000 1.050 66 K CA 0.946 57.239 56.287 0.012 0.000 0.935 66 K CB 0.122 32.633 32.500 0.018 0.000 0.715 66 K HN -0.079 nan 8.250 nan 0.000 0.439 67 V N 1.385 121.247 119.914 -0.087 0.000 2.270 67 V HA -0.238 3.884 4.120 0.002 0.000 0.245 67 V C 2.249 178.397 176.094 0.090 0.000 1.043 67 V CA 1.371 63.652 62.300 -0.032 0.000 1.014 67 V CB -0.328 31.405 31.823 -0.151 0.000 0.645 67 V HN 0.396 nan 8.190 nan 0.000 0.447 68 L N 0.333 121.608 121.223 0.087 0.000 2.201 68 L HA -0.069 4.272 4.340 0.002 0.000 0.212 68 L C 2.454 179.516 176.870 0.320 0.000 1.105 68 L CA 1.882 56.844 54.840 0.204 0.000 0.775 68 L CB -1.511 40.629 42.059 0.134 0.000 0.913 68 L HN 0.489 nan 8.230 nan 0.000 0.440 69 G N -0.283 108.642 108.800 0.208 0.000 2.484 69 G HA2 -0.284 3.677 3.960 0.002 0.000 0.215 69 G HA3 -0.284 3.677 3.960 0.002 0.000 0.215 69 G C 1.747 176.784 174.900 0.228 0.000 1.219 69 G CA 0.937 46.157 45.100 0.201 0.000 0.791 69 G HN 0.468 nan 8.290 nan 0.000 0.550 70 A N 0.243 123.189 122.820 0.209 0.000 1.917 70 A HA -0.036 4.286 4.320 0.002 0.000 0.219 70 A C 2.219 180.001 177.584 0.330 0.000 1.182 70 A CA 1.834 54.012 52.037 0.235 0.000 0.633 70 A CB -0.611 18.536 19.000 0.245 0.000 0.819 70 A HN 0.471 nan 8.150 nan 0.000 0.448 71 F N 0.522 120.577 119.950 0.175 0.000 2.075 71 F HA -0.151 4.378 4.527 0.002 0.000 0.297 71 F C 2.711 178.566 175.800 0.091 0.000 1.113 71 F CA 1.934 60.014 58.000 0.134 0.000 1.218 71 F CB -0.482 38.546 39.000 0.047 0.000 0.984 71 F HN 0.218 nan 8.300 nan 0.000 0.472 72 S N 0.137 116.075 115.700 0.397 0.000 2.374 72 S HA -0.248 4.223 4.470 0.002 0.000 0.227 72 S C 1.669 176.332 174.600 0.105 0.000 1.037 72 S CA 1.989 60.386 58.200 0.328 0.000 1.024 72 S CB -0.621 62.949 63.200 0.617 0.000 0.861 72 S HN 0.520 nan 8.310 nan 0.000 0.456 73 D N 0.255 120.718 120.400 0.105 0.000 2.219 73 D HA 0.027 4.668 4.640 0.002 0.000 0.205 73 D C 1.968 178.256 176.300 -0.020 0.000 0.970 73 D CA 1.023 55.053 54.000 0.050 0.000 0.851 73 D CB -0.868 39.950 40.800 0.031 0.000 0.943 73 D HN 0.527 nan 8.370 nan 0.000 0.488 74 G N 0.451 109.185 108.800 -0.111 0.000 2.484 74 G HA2 -0.120 3.841 3.960 0.002 0.000 0.218 74 G HA3 -0.120 3.841 3.960 0.002 0.000 0.218 74 G C 1.531 176.327 174.900 -0.173 0.000 1.130 74 G CA -0.040 44.941 45.100 -0.197 0.000 0.784 74 G HN 0.265 nan 8.290 nan 0.000 0.543 75 L N 0.381 121.444 121.223 -0.266 0.000 2.551 75 L HA 0.135 4.476 4.340 0.002 0.000 0.228 75 L C 2.726 179.492 176.870 -0.172 0.000 1.153 75 L CA 0.516 55.168 54.840 -0.314 0.000 0.851 75 L CB 0.023 41.786 42.059 -0.493 0.000 0.959 75 L HN 0.313 nan 8.230 nan 0.000 0.451 76 A N -1.638 121.134 122.820 -0.079 0.000 2.303 76 A HA 0.058 4.379 4.320 0.002 0.000 0.217 76 A C 0.455 177.784 177.584 -0.424 0.000 1.205 76 A CA 0.117 52.047 52.037 -0.177 0.000 0.875 76 A CB -0.268 18.647 19.000 -0.142 0.000 0.910 76 A HN 0.466 nan 8.150 nan 0.000 0.501 77 H N -1.521 117.448 119.070 -0.170 0.000 2.790 77 H HA 0.289 4.847 4.556 0.002 0.000 0.232 77 H C 0.593 175.827 175.328 -0.157 0.000 1.313 77 H CA -0.593 55.357 56.048 -0.163 0.000 1.011 77 H CB 0.077 29.719 29.762 -0.199 0.000 2.105 77 H HN 0.173 nan 8.280 nan 0.000 0.580 78 L N 0.510 121.686 121.223 -0.078 0.000 2.447 78 L HA -0.090 4.251 4.340 0.002 0.000 0.225 78 L C 0.792 177.617 176.870 -0.075 0.000 1.148 78 L CA 1.603 56.382 54.840 -0.101 0.000 0.808 78 L CB 0.081 42.054 42.059 -0.142 0.000 0.928 78 L HN 0.384 nan 8.230 nan 0.000 0.448 79 D N -1.444 118.919 120.400 -0.062 0.000 2.402 79 D HA 0.109 4.750 4.640 0.002 0.000 0.216 79 D C 0.062 176.340 176.300 -0.037 0.000 1.128 79 D CA 0.201 54.171 54.000 -0.050 0.000 0.833 79 D CB 0.200 40.967 40.800 -0.055 0.000 0.971 79 D HN 0.224 nan 8.370 nan 0.000 0.503 80 N N 0.538 119.220 118.700 -0.031 0.000 2.926 80 N HA 0.041 4.783 4.740 0.002 0.000 0.201 80 N C 0.513 175.995 175.510 -0.047 0.000 1.419 80 N CA -0.007 53.023 53.050 -0.035 0.000 0.838 80 N CB -0.161 38.310 38.487 -0.026 0.000 1.534 80 N HN -0.159 nan 8.380 nan 0.000 0.569 81 L N 0.066 121.273 121.223 -0.027 0.000 2.156 81 L HA 0.023 4.364 4.340 0.002 0.000 0.208 81 L C 2.117 179.026 176.870 0.066 0.000 1.095 81 L CA 0.752 55.614 54.840 0.037 0.000 0.770 81 L CB -0.165 41.955 42.059 0.102 0.000 0.914 81 L HN 0.262 nan 8.230 nan 0.000 0.439 82 K N 0.760 121.154 120.400 -0.009 0.000 2.001 82 K HA -0.154 4.167 4.320 0.002 0.000 0.214 82 K C 2.041 178.634 176.600 -0.013 0.000 1.050 82 K CA 1.779 58.032 56.287 -0.056 0.000 0.934 82 K CB -0.854 31.514 32.500 -0.220 0.000 0.718 82 K HN 0.286 nan 8.250 nan 0.000 0.443 83 G N -1.221 107.545 108.800 -0.056 0.000 2.422 83 G HA2 -0.203 3.758 3.960 0.002 0.000 0.218 83 G HA3 -0.203 3.758 3.960 0.002 0.000 0.218 83 G C 1.399 176.213 174.900 -0.143 0.000 1.140 83 G CA 1.391 46.454 45.100 -0.062 0.000 0.775 83 G HN 0.356 nan 8.290 nan 0.000 0.545 84 T N 0.530 114.922 114.554 -0.269 0.000 2.857 84 T HA 0.015 4.367 4.350 0.002 0.000 0.266 84 T C 1.567 175.898 174.700 -0.616 0.000 1.048 84 T CA 0.614 62.372 62.100 -0.570 0.000 1.139 84 T CB -0.230 68.107 68.868 -0.884 0.000 0.874 84 T HN 0.313 nan 8.240 nan 0.000 0.455 85 F N 0.632 120.525 119.950 -0.094 0.000 2.664 85 F HA 0.503 5.032 4.527 0.002 0.000 0.303 85 F C 2.116 177.915 175.800 -0.002 0.000 1.092 85 F CA -0.560 57.401 58.000 -0.065 0.000 1.305 85 F CB -0.226 38.713 39.000 -0.102 0.000 1.054 85 F HN 0.078 nan 8.300 nan 0.000 0.565 86 A N 0.407 123.305 122.820 0.129 0.000 1.859 86 A HA -0.225 4.096 4.320 0.002 0.000 0.217 86 A C 2.289 179.938 177.584 0.108 0.000 1.198 86 A CA 2.676 54.796 52.037 0.138 0.000 0.629 86 A CB -1.193 17.865 19.000 0.095 0.000 0.830 86 A HN 0.308 nan 8.150 nan 0.000 0.446 87 T N -0.223 114.373 114.554 0.071 0.000 2.788 87 T HA -0.089 4.262 4.350 0.002 0.000 0.268 87 T C 1.758 176.518 174.700 0.101 0.000 1.044 87 T CA 1.379 63.515 62.100 0.060 0.000 1.139 87 T CB -0.274 68.612 68.868 0.030 0.000 0.867 87 T HN 0.196 nan 8.240 nan 0.000 0.454 88 L N 1.097 122.414 121.223 0.156 0.000 2.141 88 L HA 0.091 4.433 4.340 0.002 0.000 0.209 88 L C 2.647 179.694 176.870 0.296 0.000 1.094 88 L CA 1.291 56.282 54.840 0.252 0.000 0.763 88 L CB -1.091 41.149 42.059 0.301 0.000 0.908 88 L HN 0.192 nan 8.230 nan 0.000 0.437 89 S N -0.766 115.059 115.700 0.207 0.000 2.356 89 S HA -0.181 4.291 4.470 0.002 0.000 0.223 89 S C 1.813 176.476 174.600 0.104 0.000 1.032 89 S CA 1.411 59.737 58.200 0.209 0.000 1.005 89 S CB -0.111 63.224 63.200 0.226 0.000 0.867 89 S HN 0.595 nan 8.310 nan 0.000 0.449 90 E N 0.589 120.823 120.200 0.058 0.000 2.077 90 E HA -0.147 4.204 4.350 0.002 0.000 0.193 90 E C 2.149 178.717 176.600 -0.052 0.000 0.989 90 E CA 1.194 57.583 56.400 -0.018 0.000 0.800 90 E CB -0.383 29.317 29.700 0.001 0.000 0.746 90 E HN 0.440 nan 8.360 nan 0.000 0.452 91 L N 1.020 122.244 121.223 0.002 0.000 2.012 91 L HA -0.198 4.143 4.340 0.002 0.000 0.210 91 L C 2.071 178.862 176.870 -0.131 0.000 1.073 91 L CA 2.035 56.841 54.840 -0.057 0.000 0.748 91 L CB -0.496 41.548 42.059 -0.026 0.000 0.891 91 L HN 0.056 nan 8.230 nan 0.000 0.431 92 H N -2.072 116.980 119.070 -0.030 0.000 2.387 92 H HA -0.167 4.390 4.556 0.002 0.000 0.299 92 H C 2.348 177.590 175.328 -0.142 0.000 1.090 92 H CA 1.859 57.936 56.048 0.048 0.000 1.332 92 H CB -0.428 29.554 29.762 0.367 0.000 1.386 92 H HN 0.563 nan 8.280 nan 0.000 0.516 93 C N 0.305 119.359 119.300 -0.410 0.000 2.675 93 C HA -0.091 4.370 4.460 0.002 0.000 0.285 93 C C 2.265 177.011 174.990 -0.407 0.000 1.282 93 C CA 1.040 59.596 59.018 -0.769 0.000 1.708 93 C CB -0.470 26.631 27.740 -1.066 0.000 2.134 93 C HN 0.570 nan 8.230 nan 0.000 0.494 94 D N -0.005 120.214 120.400 -0.302 0.000 2.183 94 D HA -0.052 4.589 4.640 0.002 0.000 0.203 94 D C 2.047 178.152 176.300 -0.326 0.000 0.969 94 D CA 1.244 55.122 54.000 -0.203 0.000 0.842 94 D CB -0.180 40.594 40.800 -0.043 0.000 0.957 94 D HN 0.476 nan 8.370 nan 0.000 0.484 95 K N -0.586 119.601 120.400 -0.354 0.000 2.306 95 K HA 0.275 4.596 4.320 0.002 0.000 0.200 95 K C 2.000 178.355 176.600 -0.408 0.000 1.083 95 K CA 0.079 56.183 56.287 -0.305 0.000 0.959 95 K CB 0.409 32.813 32.500 -0.160 0.000 0.994 95 K HN -0.032 nan 8.250 nan 0.000 0.492 96 L N -0.023 120.974 121.223 -0.375 0.000 2.375 96 L HA 0.097 4.439 4.340 0.002 0.000 0.215 96 L C -0.250 176.547 176.870 -0.122 0.000 1.108 96 L CA 0.137 54.840 54.840 -0.229 0.000 0.830 96 L CB -0.352 41.570 42.059 -0.228 0.000 0.959 96 L HN 0.383 nan 8.230 nan 0.000 0.457 97 H N -0.553 118.544 119.070 0.044 0.000 2.770 97 H HA -0.100 4.457 4.556 0.002 0.000 0.309 97 H C -0.371 175.069 175.328 0.187 0.000 1.206 97 H CA 0.162 56.276 56.048 0.111 0.000 1.147 97 H CB -2.095 27.731 29.762 0.108 0.000 1.422 97 H HN 0.065 nan 8.280 nan 0.000 0.420 98 V N 1.418 121.423 119.914 0.151 0.000 2.406 98 V HA 0.061 4.182 4.120 0.002 0.000 0.272 98 V C 0.990 177.074 176.094 -0.017 0.000 1.043 98 V CA -0.586 61.635 62.300 -0.131 0.000 0.915 98 V CB 1.805 33.453 31.823 -0.292 0.000 0.988 98 V HN 0.301 nan 8.190 nan 0.000 0.466 99 D N 7.260 127.650 120.400 -0.017 0.000 2.417 99 D HA 0.127 4.768 4.640 0.002 0.000 0.250 99 D C -1.568 174.452 176.300 -0.466 0.000 1.166 99 D CA -1.808 52.122 54.000 -0.115 0.000 0.881 99 D CB 1.807 42.619 40.800 0.021 0.000 1.164 99 D HN 0.218 nan 8.370 nan 0.000 0.467 100 P HA -0.143 nan 4.420 nan 0.000 0.223 100 P C 0.891 177.890 177.300 -0.502 0.000 1.144 100 P CA 0.803 63.438 63.100 -0.775 0.000 0.783 100 P CB 0.260 31.643 31.700 -0.527 0.000 0.771 101 E N 0.340 120.357 120.200 -0.304 0.000 2.209 101 E HA -0.201 4.150 4.350 0.002 0.000 0.196 101 E C 1.498 177.995 176.600 -0.171 0.000 0.993 101 E CA 1.497 57.801 56.400 -0.161 0.000 0.819 101 E CB -1.116 28.541 29.700 -0.072 0.000 0.745 101 E HN 0.277 nan 8.360 nan 0.000 0.477 102 N N -1.048 117.485 118.700 -0.278 0.000 2.223 102 N HA -0.132 4.609 4.740 0.002 0.000 0.185 102 N C 1.107 176.528 175.510 -0.148 0.000 1.016 102 N CA 1.190 54.105 53.050 -0.225 0.000 0.863 102 N CB -0.192 38.118 38.487 -0.296 0.000 0.983 102 N HN 0.149 nan 8.380 nan 0.000 0.429 103 F N 1.011 120.907 119.950 -0.090 0.000 2.171 103 F HA -0.022 4.506 4.527 0.002 0.000 0.300 103 F C 2.164 177.917 175.800 -0.079 0.000 1.090 103 F CA 0.838 58.775 58.000 -0.105 0.000 1.293 103 F CB -0.518 38.392 39.000 -0.150 0.000 1.013 103 F HN -0.043 nan 8.300 nan 0.000 0.486 104 R N -0.001 120.540 120.500 0.069 0.000 2.073 104 R HA -0.022 4.319 4.340 0.002 0.000 0.229 104 R C 2.242 178.525 176.300 -0.028 0.000 1.120 104 R CA 0.883 56.995 56.100 0.021 0.000 0.967 104 R CB -0.566 29.732 30.300 -0.004 0.000 0.862 104 R HN 0.273 nan 8.270 nan 0.000 0.436 105 L N 0.440 121.604 121.223 -0.099 0.000 2.017 105 L HA -0.192 4.149 4.340 0.002 0.000 0.208 105 L C 2.375 179.200 176.870 -0.075 0.000 1.073 105 L CA 0.870 55.580 54.840 -0.216 0.000 0.745 105 L CB -0.510 41.314 42.059 -0.392 0.000 0.894 105 L HN 0.200 nan 8.230 nan 0.000 0.432 106 L N 0.416 121.630 121.223 -0.014 0.000 2.046 106 L HA -0.088 4.253 4.340 0.002 0.000 0.208 106 L C 2.376 179.252 176.870 0.010 0.000 1.077 106 L CA 2.168 57.020 54.840 0.021 0.000 0.747 106 L CB -1.138 40.954 42.059 0.054 0.000 0.896 106 L HN 0.143 nan 8.230 nan 0.000 0.432 107 G N -0.906 107.909 108.800 0.025 0.000 2.476 107 G HA2 -0.331 3.631 3.960 0.002 0.000 0.218 107 G HA3 -0.331 3.631 3.960 0.002 0.000 0.218 107 G C 1.600 176.532 174.900 0.053 0.000 1.164 107 G CA 1.066 46.189 45.100 0.039 0.000 0.768 107 G HN 0.677 nan 8.290 nan 0.000 0.560 108 A N -0.091 122.762 122.820 0.054 0.000 1.902 108 A HA 0.095 4.417 4.320 0.002 0.000 0.217 108 A C 2.631 180.264 177.584 0.081 0.000 1.181 108 A CA 1.851 53.935 52.037 0.079 0.000 0.623 108 A CB -0.673 18.373 19.000 0.076 0.000 0.818 108 A HN 0.276 nan 8.150 nan 0.000 0.443 109 V N -0.134 119.827 119.914 0.078 0.000 2.287 109 V HA -0.250 3.871 4.120 0.002 0.000 0.248 109 V C 2.491 178.591 176.094 0.009 0.000 1.053 109 V CA 2.000 64.339 62.300 0.064 0.000 1.027 109 V CB -0.844 31.029 31.823 0.084 0.000 0.646 109 V HN 0.599 nan 8.190 nan 0.000 0.447 110 L N 0.257 121.470 121.223 -0.016 0.000 1.997 110 L HA -0.186 4.155 4.340 0.002 0.000 0.216 110 L C 2.392 179.227 176.870 -0.059 0.000 1.074 110 L CA 2.094 56.895 54.840 -0.065 0.000 0.763 110 L CB -0.737 41.245 42.059 -0.129 0.000 0.890 110 L HN 0.164 nan 8.230 nan 0.000 0.434 111 V N -1.232 118.688 119.914 0.010 0.000 2.392 111 V HA -0.363 3.758 4.120 0.002 0.000 0.249 111 V C 2.636 178.692 176.094 -0.064 0.000 1.059 111 V CA 1.869 64.186 62.300 0.029 0.000 1.051 111 V CB -0.955 30.987 31.823 0.199 0.000 0.658 111 V HN 0.658 nan 8.190 nan 0.000 0.455 112 C N -0.905 118.392 119.300 -0.005 0.000 2.440 112 C HA -0.060 4.401 4.460 0.002 0.000 0.278 112 C C 2.744 177.718 174.990 -0.026 0.000 1.295 112 C CA 0.582 59.599 59.018 -0.002 0.000 1.738 112 C CB -0.718 27.032 27.740 0.016 0.000 1.987 112 C HN 0.442 nan 8.230 nan 0.000 0.492 113 V N 0.988 120.878 119.914 -0.040 0.000 2.358 113 V HA -0.197 3.924 4.120 0.002 0.000 0.246 113 V C 2.348 178.429 176.094 -0.023 0.000 1.047 113 V CA 1.767 64.081 62.300 0.022 0.000 1.035 113 V CB -0.577 31.226 31.823 -0.034 0.000 0.658 113 V HN 0.544 nan 8.190 nan 0.000 0.452 114 L N 0.061 121.132 121.223 -0.253 0.000 2.046 114 L HA -0.177 4.164 4.340 0.002 0.000 0.208 114 L C 2.716 179.288 176.870 -0.497 0.000 1.077 114 L CA 1.632 56.226 54.840 -0.410 0.000 0.747 114 L CB -0.796 40.807 42.059 -0.760 0.000 0.896 114 L HN 0.369 nan 8.230 nan 0.000 0.432 115 A N -0.746 121.676 122.820 -0.664 0.000 1.902 115 A HA -0.287 4.035 4.320 0.002 0.000 0.217 115 A C 2.127 179.727 177.584 0.027 0.000 1.181 115 A CA 1.821 53.695 52.037 -0.272 0.000 0.623 115 A CB -0.785 18.217 19.000 0.003 0.000 0.818 115 A HN 0.486 nan 8.150 nan 0.000 0.443 116 H N -0.565 118.472 119.070 -0.055 0.000 2.319 116 H HA -0.165 4.393 4.556 0.002 0.000 0.299 116 H C 1.978 177.251 175.328 -0.092 0.000 1.092 116 H CA 2.325 58.351 56.048 -0.037 0.000 1.302 116 H CB -0.393 29.367 29.762 -0.005 0.000 1.373 116 H HN 0.678 nan 8.280 nan 0.000 0.497 117 H N -1.749 117.145 119.070 -0.292 0.000 2.333 117 H HA -0.071 4.486 4.556 0.002 0.000 0.302 117 H C 1.467 176.478 175.328 -0.527 0.000 1.075 117 H CA 1.425 57.174 56.048 -0.498 0.000 1.348 117 H CB -0.056 29.345 29.762 -0.602 0.000 1.393 117 H HN 0.380 nan 8.280 nan 0.000 0.509 118 F N 0.320 120.257 119.950 -0.022 0.000 2.749 118 F HA 0.153 4.682 4.527 0.002 0.000 0.300 118 F C 1.983 177.807 175.800 0.041 0.000 1.103 118 F CA 0.327 58.334 58.000 0.011 0.000 1.342 118 F CB 0.142 39.172 39.000 0.051 0.000 1.098 118 F HN 0.222 nan 8.300 nan 0.000 0.586 119 G N 2.253 111.143 108.800 0.149 0.000 2.698 119 G HA2 -0.490 3.471 3.960 0.002 0.000 0.337 119 G HA3 -0.490 3.471 3.960 0.002 0.000 0.337 119 G C 1.633 176.644 174.900 0.186 0.000 1.286 119 G CA 1.190 46.364 45.100 0.124 0.000 1.000 119 G HN 0.376 nan 8.290 nan 0.000 0.547 120 K N 0.609 121.089 120.400 0.133 0.000 2.077 120 K HA -0.232 4.090 4.320 0.002 0.000 0.213 120 K C 2.135 178.821 176.600 0.144 0.000 1.051 120 K CA 2.353 58.711 56.287 0.117 0.000 0.929 120 K CB -0.528 32.022 32.500 0.083 0.000 0.715 120 K HN 0.618 nan 8.250 nan 0.000 0.451 121 E N 0.124 120.437 120.200 0.187 0.000 2.171 121 E HA -0.131 4.220 4.350 0.002 0.000 0.197 121 E C 0.127 176.839 176.600 0.185 0.000 0.997 121 E CA 0.670 57.177 56.400 0.179 0.000 0.810 121 E CB -0.104 29.739 29.700 0.238 0.000 0.738 121 E HN 0.296 nan 8.360 nan 0.000 0.467 122 F N 1.980 121.976 119.950 0.077 0.000 2.626 122 F HA 0.095 4.623 4.527 0.002 0.000 0.353 122 F C 0.215 176.047 175.800 0.053 0.000 1.230 122 F CA -0.376 57.652 58.000 0.046 0.000 1.298 122 F CB -0.414 38.635 39.000 0.082 0.000 1.670 122 F HN -0.206 nan 8.300 nan 0.000 0.633 123 T N 1.700 116.175 114.554 -0.133 0.000 2.828 123 T HA 0.244 4.595 4.350 0.002 0.000 0.290 123 T C -1.578 172.992 174.700 -0.216 0.000 1.019 123 T CA -1.591 60.441 62.100 -0.114 0.000 1.031 123 T CB 1.321 70.153 68.868 -0.059 0.000 1.001 123 T HN 0.153 nan 8.240 nan 0.000 0.531 124 P HA -0.075 nan 4.420 nan 0.000 0.216 124 P C -1.461 175.769 177.300 -0.117 0.000 1.157 124 P CA 1.533 64.574 63.100 -0.098 0.000 0.880 124 P CB -1.200 30.477 31.700 -0.039 0.000 0.791 125 P HA -0.077 nan 4.420 nan 0.000 0.217 125 P C 1.560 178.799 177.300 -0.102 0.000 1.150 125 P CA 1.004 64.057 63.100 -0.077 0.000 0.832 125 P CB -0.420 31.249 31.700 -0.053 0.000 0.787 126 V N 0.086 119.899 119.914 -0.169 0.000 2.453 126 V HA -0.220 3.901 4.120 0.002 0.000 0.247 126 V C 2.755 178.694 176.094 -0.258 0.000 1.048 126 V CA 1.735 63.932 62.300 -0.172 0.000 1.049 126 V CB -1.256 30.447 31.823 -0.200 0.000 0.672 126 V HN 0.182 nan 8.190 nan 0.000 0.457 127 Q N 0.506 119.969 119.800 -0.561 0.000 2.084 127 Q HA -0.217 4.124 4.340 0.002 0.000 0.202 127 Q C 2.242 178.226 176.000 -0.027 0.000 0.978 127 Q CA 2.047 57.596 55.803 -0.424 0.000 0.844 127 Q CB -0.298 28.216 28.738 -0.373 0.000 0.898 127 Q HN 0.589 nan 8.270 nan 0.000 0.426 128 A N 0.994 123.784 122.820 -0.049 0.000 1.908 128 A HA -0.172 4.149 4.320 0.002 0.000 0.218 128 A C 2.315 179.907 177.584 0.013 0.000 1.181 128 A CA 1.945 53.981 52.037 -0.002 0.000 0.627 128 A CB -1.063 17.926 19.000 -0.019 0.000 0.818 128 A HN 0.601 nan 8.150 nan 0.000 0.445 129 A N -1.991 120.826 122.820 -0.005 0.000 1.930 129 A HA -0.028 4.293 4.320 0.002 0.000 0.217 129 A C 2.073 179.617 177.584 -0.067 0.000 1.175 129 A CA 1.426 53.431 52.037 -0.054 0.000 0.627 129 A CB -0.699 18.244 19.000 -0.095 0.000 0.815 129 A HN 0.585 nan 8.150 nan 0.000 0.443 130 Y N 0.162 120.488 120.300 0.044 0.000 2.314 130 Y HA -0.160 4.391 4.550 0.002 0.000 0.293 130 Y C 2.783 178.756 175.900 0.122 0.000 1.129 130 Y CA 1.574 59.753 58.100 0.131 0.000 1.201 130 Y CB 0.042 38.673 38.460 0.285 0.000 0.999 130 Y HN 0.318 nan 8.280 nan 0.000 0.541 131 Q N 0.424 120.353 119.800 0.216 0.000 2.124 131 Q HA -0.185 4.156 4.340 0.002 0.000 0.202 131 Q C 1.948 178.002 176.000 0.091 0.000 0.977 131 Q CA 1.303 57.197 55.803 0.151 0.000 0.850 131 Q CB -0.236 28.570 28.738 0.112 0.000 0.901 131 Q HN 0.511 nan 8.270 nan 0.000 0.429 132 K N 0.034 120.463 120.400 0.048 0.000 2.097 132 K HA -0.056 4.266 4.320 0.002 0.000 0.205 132 K C 2.188 178.785 176.600 -0.006 0.000 1.050 132 K CA 0.939 57.233 56.287 0.012 0.000 0.938 132 K CB 0.094 32.584 32.500 -0.017 0.000 0.718 132 K HN -0.006 nan 8.250 nan 0.000 0.442 133 V N 1.350 121.248 119.914 -0.027 0.000 2.323 133 V HA -0.210 3.912 4.120 0.002 0.000 0.244 133 V C 2.406 178.523 176.094 0.038 0.000 1.041 133 V CA 1.758 64.024 62.300 -0.057 0.000 1.025 133 V CB -0.474 31.246 31.823 -0.171 0.000 0.656 133 V HN 0.215 nan 8.190 nan 0.000 0.451 134 V N -0.234 119.767 119.914 0.145 0.000 2.343 134 V HA -0.179 3.943 4.120 0.002 0.000 0.247 134 V C 2.494 178.641 176.094 0.088 0.000 1.051 134 V CA 2.040 64.449 62.300 0.181 0.000 1.036 134 V CB -1.450 30.490 31.823 0.195 0.000 0.654 134 V HN 0.380 nan 8.190 nan 0.000 0.451 135 A N 1.427 124.285 122.820 0.064 0.000 1.877 135 A HA 0.033 4.354 4.320 0.002 0.000 0.216 135 A C 2.461 180.052 177.584 0.012 0.000 1.186 135 A CA 2.189 54.249 52.037 0.038 0.000 0.620 135 A CB -1.653 17.370 19.000 0.037 0.000 0.822 135 A HN 0.756 nan 8.150 nan 0.000 0.443 136 G N -0.454 108.345 108.800 -0.002 0.000 2.476 136 G HA2 -0.187 3.774 3.960 0.002 0.000 0.218 136 G HA3 -0.187 3.774 3.960 0.002 0.000 0.218 136 G C 1.547 176.415 174.900 -0.052 0.000 1.164 136 G CA 1.419 46.505 45.100 -0.024 0.000 0.768 136 G HN 0.334 nan 8.290 nan 0.000 0.560 137 V N 1.614 121.479 119.914 -0.082 0.000 2.287 137 V HA -0.161 3.961 4.120 0.002 0.000 0.248 137 V C 3.365 179.299 176.094 -0.266 0.000 1.053 137 V CA 2.168 64.339 62.300 -0.215 0.000 1.027 137 V CB -0.987 30.708 31.823 -0.213 0.000 0.646 137 V HN 0.504 nan 8.190 nan 0.000 0.447 138 A N -0.021 122.724 122.820 -0.126 0.000 1.908 138 A HA -0.267 4.055 4.320 0.002 0.000 0.218 138 A C 2.134 179.695 177.584 -0.037 0.000 1.181 138 A CA 2.144 54.145 52.037 -0.060 0.000 0.627 138 A CB -0.721 18.315 19.000 0.059 0.000 0.818 138 A HN 0.617 nan 8.150 nan 0.000 0.445 139 N N 0.068 118.756 118.700 -0.021 0.000 2.120 139 N HA -0.126 4.616 4.740 0.002 0.000 0.188 139 N C 2.032 177.561 175.510 0.032 0.000 1.024 139 N CA 1.404 54.464 53.050 0.017 0.000 0.852 139 N CB -0.340 38.156 38.487 0.016 0.000 1.003 139 N HN 0.469 nan 8.380 nan 0.000 0.424 140 A N 1.574 124.384 122.820 -0.018 0.000 1.883 140 A HA -0.088 4.234 4.320 0.002 0.000 0.217 140 A C 2.349 179.961 177.584 0.048 0.000 1.186 140 A CA 0.974 53.033 52.037 0.038 0.000 0.624 140 A CB -0.839 18.220 19.000 0.098 0.000 0.822 140 A HN 0.226 nan 8.150 nan 0.000 0.444 141 L N -1.109 119.996 121.223 -0.195 0.000 2.191 141 L HA -0.148 4.194 4.340 0.002 0.000 0.212 141 L C 2.708 179.626 176.870 0.080 0.000 1.103 141 L CA 0.898 55.558 54.840 -0.300 0.000 0.769 141 L CB -0.193 41.225 42.059 -1.069 0.000 0.908 141 L HN 0.463 nan 8.230 nan 0.000 0.438 142 A N -2.138 120.767 122.820 0.142 0.000 2.238 142 A HA -0.126 4.195 4.320 0.002 0.000 0.210 142 A C 2.065 179.825 177.584 0.292 0.000 1.179 142 A CA 0.131 52.269 52.037 0.168 0.000 0.827 142 A CB -0.677 18.329 19.000 0.011 0.000 0.856 142 A HN 0.483 nan 8.150 nan 0.000 0.488 143 H N 0.846 120.026 119.070 0.183 0.000 2.353 143 H HA -0.100 4.457 4.556 0.002 0.000 0.298 143 H C 0.665 176.115 175.328 0.204 0.000 1.103 143 H CA 1.708 57.850 56.048 0.156 0.000 1.293 143 H CB 0.153 29.978 29.762 0.105 0.000 1.372 143 H HN 0.236 nan 8.280 nan 0.000 0.501 144 K N 0.584 120.999 120.400 0.026 0.000 2.458 144 K HA 0.007 4.328 4.320 0.002 0.000 0.194 144 K C -0.279 176.414 176.600 0.154 0.000 1.024 144 K CA -0.156 56.106 56.287 -0.041 0.000 1.108 144 K CB -0.259 32.235 32.500 -0.009 0.000 0.846 144 K HN 0.342 nan 8.250 nan 0.000 0.518 145 Y N 1.588 121.937 120.300 0.082 0.000 2.497 145 Y HA -0.044 4.507 4.550 0.002 0.000 0.334 145 Y C 1.156 177.126 175.900 0.117 0.000 1.199 145 Y CA 0.149 58.303 58.100 0.090 0.000 1.425 145 Y CB 0.460 38.953 38.460 0.056 0.000 1.291 145 Y HN 0.284 nan 8.280 nan 0.000 0.562 146 H N 0.000 119.137 119.070 0.112 0.000 2.539 146 H HA 0.000 4.557 4.556 0.002 0.000 0.296 146 H CA 0.000 56.088 56.048 0.067 0.000 1.023 146 H CB 0.000 29.772 29.762 0.017 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496