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 3gn4_1_F DATA FIRST_RESID 2 DATA SEQUENCE DQLTEEQIAE FKEAFSLFDK DGDGTITTKE LGTVMRSLGQ NPTEAELQDM DATA SEQUENCE INEVDADGNG TIDFPEFLTM MARKMKDTDS EEEIREAFRV FDKDGNGFIS DATA SEQUENCE AAELRHVMTN LGEKLTDEEV DEMIREADID GDGQVNYEEF VTMMTS 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.312 176.300 0.020 0.000 2.045 2 D CA 0.000 54.014 54.000 0.023 0.000 0.868 2 D CB 0.000 40.819 40.800 0.032 0.000 0.688 3 Q N -0.502 119.310 119.800 0.020 0.000 2.297 3 Q HA 0.792 5.152 4.340 0.033 0.000 0.269 3 Q C -0.130 175.890 176.000 0.033 0.000 1.051 3 Q CA -0.654 55.159 55.803 0.017 0.000 0.869 3 Q CB 1.212 nan 28.738 nan 0.000 1.346 3 Q HN 0.941 nan 8.270 nan 0.000 0.457 4 L N 3.047 124.291 121.223 0.035 0.000 2.369 4 L HA 0.288 4.648 4.340 0.033 0.000 0.279 4 L C 1.067 177.974 176.870 0.062 0.000 1.108 4 L CA -0.399 54.480 54.840 0.065 0.000 0.852 4 L CB 0.861 42.960 42.059 0.066 0.000 1.169 4 L HN 1.048 nan 8.230 nan 0.000 0.452 5 T N -0.647 113.948 114.554 0.068 0.000 2.802 5 T HA 0.113 4.483 4.350 0.033 0.000 0.305 5 T C 1.322 176.063 174.700 0.068 0.000 1.053 5 T CA 0.056 62.189 62.100 0.055 0.000 1.058 5 T CB 1.113 70.007 68.868 0.044 0.000 0.988 5 T HN 0.692 nan 8.240 nan 0.000 0.539 6 E N 0.219 120.451 120.200 0.054 0.000 2.333 6 E HA -0.093 4.277 4.350 0.033 0.000 0.198 6 E C 1.744 178.383 176.600 0.065 0.000 1.007 6 E CA 1.619 58.054 56.400 0.059 0.000 0.845 6 E CB -0.894 nan 29.700 nan 0.000 0.766 6 E HN 0.955 nan 8.360 nan 0.000 0.507 7 E N -0.648 119.584 120.200 0.053 0.000 2.190 7 E HA 0.013 4.383 4.350 0.033 0.000 0.191 7 E C 2.343 178.973 176.600 0.050 0.000 0.978 7 E CA 0.687 57.111 56.400 0.039 0.000 0.839 7 E CB 0.125 29.835 29.700 0.017 0.000 0.787 7 E HN 0.560 nan 8.360 nan 0.000 0.473 8 Q N 0.442 120.289 119.800 0.078 0.000 2.079 8 Q HA -0.089 4.271 4.340 0.033 0.000 0.200 8 Q C 2.078 178.224 176.000 0.243 0.000 0.974 8 Q CA 1.063 56.930 55.803 0.107 0.000 0.840 8 Q CB 0.023 28.856 28.738 0.158 0.000 0.898 8 Q HN 0.297 nan 8.270 nan 0.000 0.430 9 I N 0.403 121.138 120.570 0.274 0.000 2.208 9 I HA -0.315 3.875 4.170 0.033 0.000 0.245 9 I C 2.375 178.687 176.117 0.325 0.000 1.097 9 I CA 0.966 62.496 61.300 0.383 0.000 1.363 9 I CB -0.470 37.699 38.000 0.282 0.000 1.051 9 I HN 0.194 nan 8.210 nan 0.000 0.413 10 A N 0.603 123.521 122.820 0.164 0.000 1.917 10 A HA -0.237 4.103 4.320 0.033 0.000 0.219 10 A C 2.241 179.864 177.584 0.064 0.000 1.182 10 A CA 1.811 53.894 52.037 0.077 0.000 0.633 10 A CB -0.469 18.554 19.000 0.038 0.000 0.819 10 A HN 0.385 nan 8.150 nan 0.000 0.448 11 E N -0.637 119.590 120.200 0.045 0.000 2.047 11 E HA -0.141 4.229 4.350 0.033 0.000 0.191 11 E C 1.820 178.444 176.600 0.039 0.000 0.987 11 E CA 1.040 57.419 56.400 -0.035 0.000 0.799 11 E CB -0.626 28.967 29.700 -0.179 0.000 0.752 11 E HN 0.752 nan 8.360 nan 0.000 0.449 12 F N 1.483 121.568 119.950 0.224 0.000 2.171 12 F HA -0.202 4.347 4.527 0.036 0.000 0.300 12 F C 2.469 178.493 175.800 0.374 0.000 1.090 12 F CA 0.997 59.222 58.000 0.375 0.000 1.293 12 F CB -0.066 39.215 39.000 0.469 0.000 1.013 12 F HN -0.004 nan 8.300 nan 0.000 0.486 13 K N 0.724 121.293 120.400 0.281 0.000 2.152 13 K HA -0.187 4.153 4.320 0.033 0.000 0.206 13 K C 1.744 178.316 176.600 -0.045 0.000 1.048 13 K CA 1.491 57.584 56.287 -0.323 0.000 0.933 13 K CB -0.264 31.942 32.500 -0.490 0.000 0.721 13 K HN 0.065 nan 8.250 nan 0.000 0.447 14 E N -0.080 120.152 120.200 0.053 0.000 2.076 14 E HA -0.014 4.356 4.350 0.033 0.000 0.190 14 E C 1.985 178.660 176.600 0.125 0.000 0.979 14 E CA 1.121 57.556 56.400 0.057 0.000 0.807 14 E CB -0.399 29.318 29.700 0.028 0.000 0.761 14 E HN 0.383 nan 8.360 nan 0.000 0.454 15 A N 0.930 123.880 122.820 0.216 0.000 1.908 15 A HA -0.197 4.143 4.320 0.033 0.000 0.218 15 A C 2.106 179.916 177.584 0.378 0.000 1.181 15 A CA 1.408 53.635 52.037 0.316 0.000 0.627 15 A CB -0.984 18.293 19.000 0.462 0.000 0.818 15 A HN 0.323 nan 8.150 nan 0.000 0.445 16 F N 1.899 121.957 119.950 0.180 0.000 2.250 16 F HA -0.192 4.348 4.527 0.021 0.000 0.301 16 F C 2.548 178.367 175.800 0.032 0.000 1.077 16 F CA 1.759 59.732 58.000 -0.045 0.000 1.348 16 F CB -0.094 38.790 39.000 -0.194 0.000 1.040 16 F HN 0.327 nan 8.300 nan 0.000 0.509 17 S N 0.105 115.821 115.700 0.027 0.000 2.442 17 S HA -0.163 4.327 4.470 0.033 0.000 0.236 17 S C 1.874 176.404 174.600 -0.117 0.000 1.007 17 S CA 1.230 59.385 58.200 -0.074 0.000 0.965 17 S CB -0.895 62.300 63.200 -0.008 0.000 0.773 17 S HN 0.540 nan 8.310 nan 0.000 0.504 18 L N -0.947 120.239 121.223 -0.063 0.000 2.341 18 L HA 0.179 4.539 4.340 0.033 0.000 0.214 18 L C 2.021 178.737 176.870 -0.258 0.000 1.115 18 L CA 0.685 55.442 54.840 -0.138 0.000 0.820 18 L CB -0.348 41.630 42.059 -0.135 0.000 0.944 18 L HN 0.262 nan 8.230 nan 0.000 0.452 19 F N -0.095 119.658 119.950 -0.328 0.000 2.118 19 F HA -0.105 4.437 4.527 0.025 0.000 0.293 19 F C 1.425 176.982 175.800 -0.405 0.000 1.102 19 F CA 0.609 58.393 58.000 -0.360 0.000 1.247 19 F CB -0.254 38.455 39.000 -0.486 0.000 1.017 19 F HN -0.016 nan 8.300 nan 0.000 0.475 20 D N 0.541 120.688 120.400 -0.421 0.000 2.619 20 D HA 0.076 4.736 4.640 0.033 0.000 0.224 20 D C 0.989 177.181 176.300 -0.179 0.000 1.133 20 D CA 0.180 53.973 54.000 -0.344 0.000 1.017 20 D CB -0.040 40.444 40.800 -0.528 0.000 1.077 20 D HN 0.105 nan 8.370 nan 0.000 0.503 21 K N 0.666 120.991 120.400 -0.125 0.000 2.097 21 K HA -0.108 4.232 4.320 0.033 0.000 0.205 21 K C 0.967 177.532 176.600 -0.057 0.000 1.050 21 K CA 1.302 57.536 56.287 -0.088 0.000 0.938 21 K CB 0.113 32.565 32.500 -0.081 0.000 0.718 21 K HN 0.405 nan 8.250 nan 0.000 0.442 22 D N -0.367 120.005 120.400 -0.046 0.000 2.371 22 D HA -0.002 4.658 4.640 0.033 0.000 0.234 22 D C 1.009 177.300 176.300 -0.015 0.000 1.049 22 D CA 0.669 54.655 54.000 -0.025 0.000 0.907 22 D CB -0.214 40.577 40.800 -0.015 0.000 0.891 22 D HN 0.257 nan 8.370 nan 0.000 0.531 23 G N 1.566 110.354 108.800 -0.021 0.000 2.200 23 G HA2 -0.399 3.581 3.960 0.033 0.000 0.268 23 G HA3 -0.399 3.581 3.960 0.033 0.000 0.268 23 G C 0.779 175.695 174.900 0.026 0.000 0.986 23 G CA 0.797 45.897 45.100 -0.000 0.000 0.677 23 G HN 0.594 nan 8.290 nan 0.000 0.532 24 D N -0.412 120.006 120.400 0.031 0.000 2.363 24 D HA 0.300 4.960 4.640 0.033 0.000 0.220 24 D C 1.922 178.271 176.300 0.082 0.000 0.994 24 D CA 0.968 54.996 54.000 0.046 0.000 0.890 24 D CB -0.749 40.074 40.800 0.037 0.000 0.906 24 D HN 1.581 nan 8.370 nan 0.000 0.530 25 G N -0.216 108.662 108.800 0.130 0.000 2.179 25 G HA2 -0.231 3.749 3.960 0.033 0.000 0.260 25 G HA3 -0.231 3.749 3.960 0.033 0.000 0.260 25 G C 0.364 175.434 174.900 0.282 0.000 0.977 25 G CA 0.690 45.925 45.100 0.225 0.000 0.641 25 G HN 0.919 nan 8.290 nan 0.000 0.533 26 T N -1.274 113.404 114.554 0.207 0.000 2.900 26 T HA 0.775 5.145 4.350 0.033 0.000 0.295 26 T C -0.173 174.618 174.700 0.151 0.000 1.044 26 T CA -0.298 61.922 62.100 0.200 0.000 0.995 26 T CB 2.755 71.694 68.868 0.119 0.000 1.072 26 T HN 1.477 nan 8.240 nan 0.000 0.473 27 I N -0.532 120.141 120.570 0.173 0.000 2.934 27 I HA 0.897 5.087 4.170 0.033 0.000 0.306 27 I C -0.482 175.701 176.117 0.110 0.000 1.110 27 I CA -1.017 60.351 61.300 0.113 0.000 1.019 27 I CB 2.577 40.629 38.000 0.087 0.000 1.227 27 I HN 0.948 nan 8.210 nan 0.000 0.434 28 T N -1.233 113.375 114.554 0.089 0.000 2.887 28 T HA 0.330 4.700 4.350 0.033 0.000 0.292 28 T C 1.043 175.794 174.700 0.085 0.000 1.087 28 T CA 0.115 62.261 62.100 0.076 0.000 1.009 28 T CB 1.423 70.323 68.868 0.055 0.000 1.203 28 T HN 0.908 nan 8.240 nan 0.000 0.518 29 T N -2.085 112.512 114.554 0.072 0.000 2.869 29 T HA -0.070 4.300 4.350 0.033 0.000 0.270 29 T C 2.187 176.931 174.700 0.073 0.000 1.082 29 T CA 1.920 64.065 62.100 0.076 0.000 1.123 29 T CB -1.137 67.764 68.868 0.055 0.000 0.856 29 T HN 1.010 nan 8.240 nan 0.000 0.499 30 K N 1.831 122.266 120.400 0.058 0.000 2.009 30 K HA -0.132 4.208 4.320 0.033 0.000 0.210 30 K C 2.119 178.751 176.600 0.053 0.000 1.049 30 K CA 1.922 58.235 56.287 0.044 0.000 0.929 30 K CB -1.339 31.178 32.500 0.029 0.000 0.714 30 K HN 0.705 nan 8.250 nan 0.000 0.440 31 E N 0.379 120.619 120.200 0.068 0.000 2.204 31 E HA 0.049 4.419 4.350 0.033 0.000 0.194 31 E C 2.039 178.741 176.600 0.170 0.000 0.989 31 E CA 0.881 57.327 56.400 0.077 0.000 0.824 31 E CB -0.115 29.628 29.700 0.071 0.000 0.756 31 E HN 0.467 nan 8.360 nan 0.000 0.477 32 L N -0.119 121.238 121.223 0.224 0.000 2.072 32 L HA -0.053 4.307 4.340 0.033 0.000 0.205 32 L C 2.368 179.362 176.870 0.207 0.000 1.079 32 L CA 1.210 56.242 54.840 0.319 0.000 0.752 32 L CB -0.487 41.714 42.059 0.237 0.000 0.906 32 L HN 0.290 nan 8.230 nan 0.000 0.436 33 G N -1.293 107.576 108.800 0.117 0.000 2.394 33 G HA2 -0.192 3.788 3.960 0.033 0.000 0.215 33 G HA3 -0.192 3.788 3.960 0.033 0.000 0.215 33 G C 1.557 176.479 174.900 0.036 0.000 1.165 33 G CA 1.024 46.167 45.100 0.072 0.000 0.784 33 G HN 0.219 nan 8.290 nan 0.000 0.535 34 T N 0.956 115.519 114.554 0.015 0.000 2.652 34 T HA -0.129 4.241 4.350 0.033 0.000 0.267 34 T C 2.573 177.226 174.700 -0.078 0.000 1.039 34 T CA 1.406 63.487 62.100 -0.031 0.000 1.153 34 T CB -0.313 68.529 68.868 -0.043 0.000 0.863 34 T HN 0.039 nan 8.240 nan 0.000 0.428 35 V N 1.527 121.362 119.914 -0.132 0.000 2.261 35 V HA -0.214 3.926 4.120 0.033 0.000 0.246 35 V C 2.524 178.537 176.094 -0.134 0.000 1.047 35 V CA 1.844 63.982 62.300 -0.270 0.000 1.015 35 V CB -0.622 30.758 31.823 -0.739 0.000 0.642 35 V HN 0.481 nan 8.190 nan 0.000 0.446 36 M N -0.765 118.829 119.600 -0.009 0.000 2.106 36 M HA -0.253 4.247 4.480 0.033 0.000 0.259 36 M C 2.442 178.747 176.300 0.007 0.000 1.068 36 M CA 2.024 57.352 55.300 0.047 0.000 1.100 36 M CB -0.494 32.170 32.600 0.107 0.000 1.351 36 M HN 0.190 nan 8.290 nan 0.000 0.404 37 R N -0.028 120.469 120.500 -0.005 0.000 2.092 37 R HA -0.101 4.259 4.340 0.033 0.000 0.231 37 R C 2.462 178.738 176.300 -0.039 0.000 1.119 37 R CA 1.752 57.844 56.100 -0.013 0.000 0.970 37 R CB -0.467 29.827 30.300 -0.010 0.000 0.864 37 R HN 0.479 nan 8.270 nan 0.000 0.440 38 S N 0.426 116.084 115.700 -0.070 0.000 2.442 38 S HA -0.074 4.416 4.470 0.033 0.000 0.236 38 S C 1.450 175.978 174.600 -0.120 0.000 1.007 38 S CA 0.911 59.049 58.200 -0.104 0.000 0.965 38 S CB -0.049 63.069 63.200 -0.137 0.000 0.773 38 S HN 0.270 nan 8.310 nan 0.000 0.504 39 L N 0.815 121.983 121.223 -0.092 0.000 2.872 39 L HA 0.448 4.808 4.340 0.033 0.000 0.245 39 L C 1.570 178.415 176.870 -0.041 0.000 1.211 39 L CA 0.158 54.944 54.840 -0.089 0.000 1.013 39 L CB -0.017 41.997 42.059 -0.074 0.000 1.326 39 L HN 0.555 nan 8.230 nan 0.000 0.525 40 G N -1.081 107.704 108.800 -0.025 0.000 2.175 40 G HA2 -0.221 3.759 3.960 0.033 0.000 0.244 40 G HA3 -0.221 3.759 3.960 0.033 0.000 0.244 40 G C 0.361 175.267 174.900 0.010 0.000 0.982 40 G CA -0.272 44.827 45.100 -0.002 0.000 0.641 40 G HN 0.297 nan 8.290 nan 0.000 0.527 41 Q N 0.269 120.078 119.800 0.016 0.000 2.317 41 Q HA 0.525 4.885 4.340 0.033 0.000 0.229 41 Q C 0.339 176.353 176.000 0.023 0.000 0.984 41 Q CA -0.347 55.473 55.803 0.027 0.000 0.911 41 Q CB 0.537 29.302 28.738 0.044 0.000 1.217 41 Q HN 0.357 nan 8.270 nan 0.000 0.501 42 N N 1.446 120.161 118.700 0.025 0.000 2.672 42 N HA 0.217 4.977 4.740 0.033 0.000 0.295 42 N C -2.382 173.143 175.510 0.024 0.000 1.924 42 N CA -0.734 52.329 53.050 0.021 0.000 0.851 42 N CB 1.025 39.522 38.487 0.016 0.000 1.281 42 N HN 0.369 nan 8.380 nan 0.000 0.494 43 P HA 0.166 nan 4.420 nan 0.000 0.277 43 P C 0.230 177.546 177.300 0.027 0.000 1.240 43 P CA 0.003 63.122 63.100 0.032 0.000 0.798 43 P CB 0.940 32.666 31.700 0.044 0.000 0.979 44 T N -2.367 112.201 114.554 0.023 0.000 2.934 44 T HA 0.197 4.567 4.350 0.033 0.000 0.283 44 T C 1.147 175.860 174.700 0.022 0.000 1.005 44 T CA -0.431 61.681 62.100 0.020 0.000 1.041 44 T CB 1.620 70.497 68.868 0.016 0.000 1.042 44 T HN 0.387 nan 8.240 nan 0.000 0.505 45 E N 1.476 121.688 120.200 0.020 0.000 2.130 45 E HA -0.123 4.247 4.350 0.033 0.000 0.196 45 E C 2.169 178.780 176.600 0.019 0.000 0.998 45 E CA 1.969 58.382 56.400 0.021 0.000 0.806 45 E CB -0.885 28.826 29.700 0.018 0.000 0.738 45 E HN 0.813 nan 8.360 nan 0.000 0.459 46 A N 0.621 123.450 122.820 0.015 0.000 1.902 46 A HA -0.218 4.122 4.320 0.033 0.000 0.217 46 A C 2.052 179.644 177.584 0.013 0.000 1.181 46 A CA 1.770 53.814 52.037 0.013 0.000 0.623 46 A CB -0.590 18.416 19.000 0.010 0.000 0.818 46 A HN 0.409 nan 8.150 nan 0.000 0.443 47 E N -0.119 120.090 120.200 0.015 0.000 2.106 47 E HA -0.093 4.277 4.350 0.033 0.000 0.192 47 E C 1.932 178.543 176.600 0.019 0.000 0.984 47 E CA 1.011 57.420 56.400 0.015 0.000 0.806 47 E CB -0.265 29.446 29.700 0.017 0.000 0.750 47 E HN 0.627 nan 8.360 nan 0.000 0.458 48 L N 0.558 121.797 121.223 0.027 0.000 2.072 48 L HA -0.180 4.180 4.340 0.033 0.000 0.205 48 L C 2.775 179.663 176.870 0.030 0.000 1.079 48 L CA 0.906 55.767 54.840 0.036 0.000 0.752 48 L CB -0.524 41.564 42.059 0.048 0.000 0.906 48 L HN 0.096 nan 8.230 nan 0.000 0.436 49 Q N 0.002 119.817 119.800 0.024 0.000 2.226 49 Q HA -0.268 4.092 4.340 0.033 0.000 0.204 49 Q C 1.708 177.716 176.000 0.014 0.000 0.975 49 Q CA 2.050 57.865 55.803 0.020 0.000 0.866 49 Q CB -0.318 28.430 28.738 0.017 0.000 0.915 49 Q HN 0.695 nan 8.270 nan 0.000 0.440 50 D N -0.891 119.516 120.400 0.010 0.000 2.103 50 D HA -0.069 4.591 4.640 0.033 0.000 0.199 50 D C 1.956 178.254 176.300 -0.003 0.000 0.978 50 D CA 1.686 55.688 54.000 0.003 0.000 0.829 50 D CB -0.210 40.591 40.800 0.001 0.000 0.981 50 D HN 0.437 nan 8.370 nan 0.000 0.464 51 M N -0.089 119.509 119.600 -0.002 0.000 2.159 51 M HA -0.111 4.389 4.480 0.033 0.000 0.263 51 M C 2.033 178.325 176.300 -0.013 0.000 1.063 51 M CA 0.697 55.988 55.300 -0.015 0.000 1.110 51 M CB -0.121 32.469 32.600 -0.017 0.000 1.374 51 M HN 0.190 nan 8.290 nan 0.000 0.411 52 I N 1.038 121.612 120.570 0.006 0.000 2.127 52 I HA -0.331 3.859 4.170 0.033 0.000 0.241 52 I C 1.872 177.991 176.117 0.003 0.000 1.075 52 I CA 1.756 63.064 61.300 0.013 0.000 1.334 52 I CB -1.442 36.576 38.000 0.029 0.000 1.040 52 I HN 0.344 nan 8.210 nan 0.000 0.405 53 N N 0.775 119.476 118.700 0.002 0.000 2.258 53 N HA -0.247 4.513 4.740 0.033 0.000 0.187 53 N C 1.747 177.251 175.510 -0.011 0.000 1.012 53 N CA 1.134 54.183 53.050 -0.002 0.000 0.870 53 N CB -0.408 38.078 38.487 -0.002 0.000 0.977 53 N HN 0.497 nan 8.380 nan 0.000 0.434 54 E N 0.395 120.584 120.200 -0.018 0.000 2.106 54 E HA -0.111 4.259 4.350 0.033 0.000 0.192 54 E C 1.375 177.954 176.600 -0.034 0.000 0.984 54 E CA 1.304 57.687 56.400 -0.029 0.000 0.806 54 E CB 0.302 29.979 29.700 -0.038 0.000 0.750 54 E HN 0.314 nan 8.360 nan 0.000 0.458 55 V N -2.178 117.716 119.914 -0.035 0.000 3.635 55 V HA 0.126 4.266 4.120 0.033 0.000 0.266 55 V C 0.708 176.788 176.094 -0.024 0.000 1.316 55 V CA 0.216 62.491 62.300 -0.041 0.000 1.060 55 V CB 0.291 32.077 31.823 -0.062 0.000 0.820 55 V HN -0.040 nan 8.190 nan 0.000 0.447 56 D N 2.098 122.492 120.400 -0.010 0.000 2.540 56 D HA 0.339 4.999 4.640 0.033 0.000 0.237 56 D C 1.523 177.821 176.300 -0.003 0.000 1.181 56 D CA 0.730 54.731 54.000 0.001 0.000 1.119 56 D CB 0.797 41.603 40.800 0.010 0.000 1.119 56 D HN 0.449 nan 8.370 nan 0.000 0.498 57 A N 3.147 125.962 122.820 -0.008 0.000 2.024 57 A HA -0.209 4.131 4.320 0.033 0.000 0.220 57 A C 1.606 179.188 177.584 -0.004 0.000 1.164 57 A CA 1.676 53.708 52.037 -0.009 0.000 0.643 57 A CB -0.132 18.860 19.000 -0.014 0.000 0.806 57 A HN 0.569 nan 8.150 nan 0.000 0.451 58 D N -2.645 117.756 120.400 0.001 0.000 2.369 58 D HA 0.296 4.956 4.640 0.033 0.000 0.211 58 D C 1.057 177.361 176.300 0.006 0.000 1.077 58 D CA 0.543 54.545 54.000 0.004 0.000 0.842 58 D CB -0.838 39.966 40.800 0.007 0.000 0.947 58 D HN 0.650 nan 8.370 nan 0.000 0.509 59 G N 1.890 110.694 108.800 0.006 0.000 2.341 59 G HA2 -0.388 3.592 3.960 0.033 0.000 0.292 59 G HA3 -0.388 3.592 3.960 0.033 0.000 0.292 59 G C 0.739 175.646 174.900 0.011 0.000 1.021 59 G CA 0.704 45.808 45.100 0.008 0.000 0.905 59 G HN 0.570 nan 8.290 nan 0.000 0.508 60 N N -0.619 118.090 118.700 0.015 0.000 2.422 60 N HA 0.320 5.080 4.740 0.033 0.000 0.181 60 N C 1.866 177.389 175.510 0.022 0.000 1.080 60 N CA 1.232 54.292 53.050 0.018 0.000 0.893 60 N CB -0.256 38.243 38.487 0.020 0.000 0.973 60 N HN 1.552 nan 8.380 nan 0.000 0.456 61 G N -0.582 108.232 108.800 0.024 0.000 2.217 61 G HA2 -0.280 3.700 3.960 0.033 0.000 0.246 61 G HA3 -0.280 3.700 3.960 0.033 0.000 0.246 61 G C 0.181 175.105 174.900 0.039 0.000 0.990 61 G CA 0.737 45.854 45.100 0.029 0.000 0.627 61 G HN 0.890 nan 8.290 nan 0.000 0.522 62 T N -0.643 113.936 114.554 0.043 0.000 2.945 62 T HA 0.795 5.165 4.350 0.033 0.000 0.286 62 T C 0.119 174.857 174.700 0.065 0.000 1.025 62 T CA -0.243 61.893 62.100 0.059 0.000 1.039 62 T CB 2.318 71.222 68.868 0.059 0.000 1.068 62 T HN 1.392 nan 8.240 nan 0.000 0.497 63 I N -0.672 119.954 120.570 0.094 0.000 2.934 63 I HA 0.766 4.956 4.170 0.033 0.000 0.306 63 I C -0.945 175.252 176.117 0.133 0.000 1.110 63 I CA -1.237 60.119 61.300 0.093 0.000 1.019 63 I CB 2.301 40.356 38.000 0.093 0.000 1.227 63 I HN 0.736 nan 8.210 nan 0.000 0.434 64 D N 2.402 122.849 120.400 0.079 0.000 2.588 64 D HA 0.213 4.873 4.640 0.033 0.000 0.268 64 D C 0.549 176.799 176.300 -0.084 0.000 1.176 64 D CA -0.562 53.477 54.000 0.064 0.000 1.080 64 D CB 0.532 41.357 40.800 0.041 0.000 1.186 64 D HN 0.594 nan 8.370 nan 0.000 0.619 65 F N 0.544 120.236 119.950 -0.429 0.000 2.146 65 F HA 0.073 4.617 4.527 0.029 0.000 0.298 65 F C -1.161 174.453 175.800 -0.309 0.000 1.096 65 F CA 0.807 58.338 58.000 -0.781 0.000 1.275 65 F CB -1.342 37.156 39.000 -0.837 0.000 1.008 65 F HN 0.207 nan 8.300 nan 0.000 0.480 66 P HA -0.157 nan 4.420 nan 0.000 0.217 66 P C 1.227 178.327 177.300 -0.332 0.000 1.150 66 P CA 1.852 64.715 63.100 -0.395 0.000 0.832 66 P CB -0.068 31.535 31.700 -0.162 0.000 0.787 67 E N -1.727 118.348 120.200 -0.210 0.000 2.152 67 E HA -0.136 4.234 4.350 0.033 0.000 0.192 67 E C 1.680 178.189 176.600 -0.152 0.000 0.983 67 E CA 0.539 56.855 56.400 -0.141 0.000 0.818 67 E CB -0.584 29.080 29.700 -0.060 0.000 0.758 67 E HN 0.202 nan 8.360 nan 0.000 0.467 68 F N 1.120 120.871 119.950 -0.331 0.000 2.134 68 F HA -0.162 4.379 4.527 0.023 0.000 0.299 68 F C 1.629 177.182 175.800 -0.412 0.000 1.097 68 F CA 1.152 58.966 58.000 -0.309 0.000 1.264 68 F CB -0.062 38.780 39.000 -0.264 0.000 1.001 68 F HN -0.069 nan 8.300 nan 0.000 0.479 69 L N 0.222 121.094 121.223 -0.584 0.000 1.955 69 L HA -0.268 4.092 4.340 0.033 0.000 0.213 69 L C 2.806 179.365 176.870 -0.518 0.000 1.072 69 L CA 2.239 56.675 54.840 -0.674 0.000 0.755 69 L CB -1.581 40.107 42.059 -0.619 0.000 0.888 69 L HN 0.346 nan 8.230 nan 0.000 0.432 70 T N -2.309 112.025 114.554 -0.367 0.000 2.737 70 T HA -0.354 4.016 4.350 0.033 0.000 0.269 70 T C 1.818 176.364 174.700 -0.258 0.000 1.040 70 T CA 1.774 63.718 62.100 -0.261 0.000 1.142 70 T CB -0.525 68.231 68.868 -0.186 0.000 0.861 70 T HN 0.268 nan 8.240 nan 0.000 0.456 71 M N 0.089 119.515 119.600 -0.290 0.000 2.195 71 M HA 0.008 4.508 4.480 0.033 0.000 0.260 71 M C 2.074 178.198 176.300 -0.292 0.000 1.066 71 M CA 1.701 56.845 55.300 -0.260 0.000 1.089 71 M CB -0.362 32.081 32.600 -0.261 0.000 1.377 71 M HN 0.299 nan 8.290 nan 0.000 0.411 72 M N -0.274 119.081 119.600 -0.409 0.000 2.556 72 M HA 0.153 4.653 4.480 0.033 0.000 0.245 72 M C 0.538 176.695 176.300 -0.238 0.000 1.128 72 M CA -0.196 54.889 55.300 -0.359 0.000 1.069 72 M CB -0.069 32.216 32.600 -0.525 0.000 1.469 72 M HN 0.228 nan 8.290 nan 0.000 0.494 73 A N 2.285 124.974 122.820 -0.217 0.000 2.354 73 A HA 0.607 4.947 4.320 0.033 0.000 0.269 73 A C 0.212 177.734 177.584 -0.104 0.000 1.109 73 A CA -0.279 51.668 52.037 -0.149 0.000 0.800 73 A CB 0.315 19.230 19.000 -0.143 0.000 1.045 73 A HN 0.589 nan 8.150 nan 0.000 0.489 74 R N -0.439 120.018 120.500 -0.073 0.000 2.690 74 R HA 0.681 5.041 4.340 0.033 0.000 0.269 74 R C -0.454 175.825 176.300 -0.035 0.000 1.037 74 R CA -0.503 55.567 56.100 -0.051 0.000 0.877 74 R CB 0.628 30.902 30.300 -0.043 0.000 1.255 74 R HN 0.699 nan 8.270 nan 0.000 0.467 75 K N 2.371 122.755 120.400 -0.027 0.000 2.472 75 K HA 0.242 4.582 4.320 0.033 0.000 0.280 75 K C -0.243 176.350 176.600 -0.012 0.000 1.028 75 K CA 0.472 56.748 56.287 -0.018 0.000 1.045 75 K CB -0.058 32.433 32.500 -0.015 0.000 0.902 75 K HN 0.549 nan 8.250 nan 0.000 0.478 76 M N 2.371 121.967 119.600 -0.006 0.000 2.321 76 M HA 0.403 4.903 4.480 0.033 0.000 0.315 76 M C 0.552 176.855 176.300 0.005 0.000 1.052 76 M CA -0.809 54.492 55.300 0.001 0.000 0.936 76 M CB 2.100 34.705 32.600 0.007 0.000 1.639 76 M HN 0.720 nan 8.290 nan 0.000 0.433 77 K N 1.350 121.754 120.400 0.006 0.000 2.489 77 K HA 0.038 4.378 4.320 0.033 0.000 0.278 77 K C 0.671 177.278 176.600 0.012 0.000 1.000 77 K CA 0.278 56.570 56.287 0.008 0.000 1.012 77 K CB -0.416 32.088 32.500 0.008 0.000 0.903 77 K HN 0.886 nan 8.250 nan 0.000 0.485 78 D N 1.002 121.408 120.400 0.011 0.000 2.200 78 D HA -0.253 4.407 4.640 0.033 0.000 0.192 78 D C 1.513 177.824 176.300 0.019 0.000 1.008 78 D CA 2.475 56.484 54.000 0.014 0.000 0.872 78 D CB -0.851 39.955 40.800 0.011 0.000 0.923 78 D HN 0.592 nan 8.370 nan 0.000 0.447 79 T N -0.459 114.105 114.554 0.017 0.000 2.951 79 T HA -0.100 4.270 4.350 0.033 0.000 0.268 79 T C 1.272 175.988 174.700 0.027 0.000 1.073 79 T CA 1.225 63.336 62.100 0.019 0.000 1.134 79 T CB -0.260 68.615 68.868 0.012 0.000 0.884 79 T HN 0.072 nan 8.240 nan 0.000 0.479 80 D N 0.998 121.414 120.400 0.027 0.000 2.123 80 D HA -0.072 4.588 4.640 0.033 0.000 0.196 80 D C 2.415 178.747 176.300 0.052 0.000 0.992 80 D CA 1.204 55.225 54.000 0.035 0.000 0.833 80 D CB -0.360 40.458 40.800 0.030 0.000 0.954 80 D HN 0.407 nan 8.370 nan 0.000 0.455 81 S N 0.928 116.660 115.700 0.053 0.000 2.359 81 S HA -0.230 4.260 4.470 0.033 0.000 0.222 81 S C 1.893 176.547 174.600 0.089 0.000 1.038 81 S CA 1.483 59.726 58.200 0.071 0.000 1.051 81 S CB -0.339 62.898 63.200 0.062 0.000 0.944 81 S HN 0.202 nan 8.310 nan 0.000 0.433 82 E N 1.228 121.475 120.200 0.078 0.000 2.204 82 E HA -0.155 4.215 4.350 0.033 0.000 0.195 82 E C 1.868 178.527 176.600 0.099 0.000 0.990 82 E CA 1.114 57.572 56.400 0.097 0.000 0.821 82 E CB -0.245 29.499 29.700 0.073 0.000 0.750 82 E HN 0.372 nan 8.360 nan 0.000 0.477 83 E N 0.619 120.861 120.200 0.070 0.000 2.107 83 E HA -0.115 4.255 4.350 0.033 0.000 0.191 83 E C 1.628 178.282 176.600 0.089 0.000 0.982 83 E CA 1.269 57.703 56.400 0.056 0.000 0.809 83 E CB -0.066 29.657 29.700 0.037 0.000 0.756 83 E HN 0.423 nan 8.360 nan 0.000 0.459 84 E N -0.182 120.083 120.200 0.109 0.000 2.072 84 E HA -0.127 4.243 4.350 0.033 0.000 0.191 84 E C 2.157 178.873 176.600 0.194 0.000 0.985 84 E CA 1.131 57.613 56.400 0.137 0.000 0.801 84 E CB -0.142 29.638 29.700 0.133 0.000 0.750 84 E HN 0.338 nan 8.360 nan 0.000 0.452 85 I N 0.922 121.623 120.570 0.217 0.000 2.286 85 I HA -0.268 3.922 4.170 0.033 0.000 0.248 85 I C 2.430 178.791 176.117 0.406 0.000 1.115 85 I CA 1.115 62.600 61.300 0.309 0.000 1.392 85 I CB -0.212 37.953 38.000 0.275 0.000 1.065 85 I HN 0.015 nan 8.210 nan 0.000 0.418 86 R N 0.541 121.215 120.500 0.291 0.000 2.075 86 R HA -0.143 4.217 4.340 0.033 0.000 0.232 86 R C 2.193 178.604 176.300 0.185 0.000 1.126 86 R CA 1.238 57.433 56.100 0.158 0.000 0.963 86 R CB -0.314 29.931 30.300 -0.090 0.000 0.858 86 R HN 0.438 nan 8.270 nan 0.000 0.435 87 E N 0.644 120.940 120.200 0.159 0.000 2.051 87 E HA -0.193 4.177 4.350 0.033 0.000 0.192 87 E C 2.105 178.823 176.600 0.196 0.000 0.991 87 E CA 1.228 57.715 56.400 0.145 0.000 0.799 87 E CB -0.114 29.659 29.700 0.121 0.000 0.748 87 E HN 0.355 nan 8.360 nan 0.000 0.449 88 A N 0.970 123.951 122.820 0.268 0.000 1.940 88 A HA -0.216 4.124 4.320 0.033 0.000 0.219 88 A C 1.961 179.788 177.584 0.406 0.000 1.176 88 A CA 1.211 53.461 52.037 0.355 0.000 0.631 88 A CB -0.786 18.471 19.000 0.429 0.000 0.814 88 A HN 0.334 nan 8.150 nan 0.000 0.446 89 F N 0.975 120.976 119.950 0.086 0.000 2.095 89 F HA -0.201 4.346 4.527 0.033 0.000 0.298 89 F C 2.352 178.128 175.800 -0.041 0.000 1.104 89 F CA 2.038 59.850 58.000 -0.315 0.000 1.232 89 F CB -0.207 38.601 39.000 -0.319 0.000 0.987 89 F HN 0.153 nan 8.300 nan 0.000 0.475 90 R N -0.389 120.131 120.500 0.034 0.000 2.285 90 R HA -0.056 4.304 4.340 0.033 0.000 0.213 90 R C 1.997 178.274 176.300 -0.039 0.000 1.068 90 R CA 0.970 57.043 56.100 -0.045 0.000 1.004 90 R CB -0.607 29.717 30.300 0.039 0.000 0.873 90 R HN 0.276 nan 8.270 nan 0.000 0.467 91 V N 0.331 120.260 119.914 0.025 0.000 2.548 91 V HA -0.184 3.956 4.120 0.033 0.000 0.249 91 V C 1.624 177.641 176.094 -0.129 0.000 1.055 91 V CA 1.676 63.959 62.300 -0.028 0.000 1.065 91 V CB -0.394 31.424 31.823 -0.008 0.000 0.681 91 V HN 0.160 nan 8.190 nan 0.000 0.462 92 F N 0.064 119.911 119.950 -0.172 0.000 2.164 92 F HA 0.066 4.613 4.527 0.034 0.000 0.287 92 F C 1.568 177.228 175.800 -0.234 0.000 1.086 92 F CA 1.126 59.019 58.000 -0.178 0.000 1.249 92 F CB -0.120 38.743 39.000 -0.228 0.000 1.059 92 F HN 0.092 nan 8.300 nan 0.000 0.490 93 D N 0.756 121.006 120.400 -0.250 0.000 2.767 93 D HA 0.030 4.690 4.640 0.033 0.000 0.231 93 D C 1.132 177.363 176.300 -0.114 0.000 1.105 93 D CA 0.246 54.098 54.000 -0.246 0.000 1.024 93 D CB -0.145 40.354 40.800 -0.501 0.000 1.123 93 D HN 0.108 nan 8.370 nan 0.000 0.470 94 K N 0.389 120.756 120.400 -0.056 0.000 2.020 94 K HA -0.205 4.135 4.320 0.033 0.000 0.212 94 K C 1.587 178.171 176.600 -0.026 0.000 1.050 94 K CA 1.757 58.024 56.287 -0.034 0.000 0.929 94 K CB -0.066 32.415 32.500 -0.030 0.000 0.714 94 K HN 0.434 nan 8.250 nan 0.000 0.443 95 D N -0.822 119.567 120.400 -0.019 0.000 2.218 95 D HA -0.110 4.550 4.640 0.033 0.000 0.204 95 D C 1.268 177.573 176.300 0.009 0.000 0.976 95 D CA 1.458 55.455 54.000 -0.004 0.000 0.853 95 D CB -0.299 40.505 40.800 0.006 0.000 0.939 95 D HN 0.420 nan 8.370 nan 0.000 0.481 96 G N 1.191 109.997 108.800 0.009 0.000 2.157 96 G HA2 -0.355 3.625 3.960 0.033 0.000 0.239 96 G HA3 -0.355 3.625 3.960 0.033 0.000 0.239 96 G C 0.879 175.803 174.900 0.039 0.000 0.982 96 G CA 0.579 45.689 45.100 0.017 0.000 0.650 96 G HN 0.569 nan 8.290 nan 0.000 0.527 97 N N 1.032 119.776 118.700 0.073 0.000 2.443 97 N HA 0.219 4.979 4.740 0.033 0.000 0.184 97 N C 1.809 177.366 175.510 0.079 0.000 1.037 97 N CA 2.084 55.210 53.050 0.126 0.000 0.896 97 N CB -0.667 37.950 38.487 0.216 0.000 0.959 97 N HN 1.878 nan 8.380 nan 0.000 0.442 98 G N -1.725 107.084 108.800 0.015 0.000 2.148 98 G HA2 -0.163 3.817 3.960 0.033 0.000 0.203 98 G HA3 -0.163 3.817 3.960 0.033 0.000 0.203 98 G C -0.460 174.197 174.900 -0.405 0.000 0.993 98 G CA -0.014 44.987 45.100 -0.165 0.000 0.661 98 G HN 0.323 nan 8.290 nan 0.000 0.518 99 F N 0.053 120.119 119.950 0.194 0.000 2.556 99 F HA 0.665 5.212 4.527 0.033 0.000 0.314 99 F C 0.447 176.291 175.800 0.073 0.000 1.106 99 F CA -1.211 56.897 58.000 0.179 0.000 0.911 99 F CB 1.611 40.678 39.000 0.112 0.000 1.190 99 F HN -0.066 nan 8.300 nan 0.000 0.448 100 I N 2.690 123.403 120.570 0.238 0.000 2.342 100 I HA 0.311 4.501 4.170 0.033 0.000 0.291 100 I C 0.205 176.420 176.117 0.165 0.000 1.010 100 I CA -0.212 61.156 61.300 0.113 0.000 1.308 100 I CB 1.173 39.209 38.000 0.060 0.000 1.400 100 I HN 0.678 nan 8.210 nan 0.000 0.488 101 S N 4.647 120.424 115.700 0.127 0.000 2.718 101 S HA 0.584 5.074 4.470 0.033 0.000 0.300 101 S C 0.997 175.654 174.600 0.095 0.000 1.117 101 S CA -0.286 57.974 58.200 0.100 0.000 1.002 101 S CB 1.860 65.102 63.200 0.071 0.000 1.092 101 S HN 0.677 nan 8.310 nan 0.000 0.542 102 A N 0.741 123.605 122.820 0.073 0.000 2.070 102 A HA 0.184 4.524 4.320 0.033 0.000 0.220 102 A C 2.202 179.827 177.584 0.069 0.000 1.159 102 A CA 1.713 53.792 52.037 0.070 0.000 0.656 102 A CB -1.520 17.510 19.000 0.050 0.000 0.800 102 A HN 1.273 nan 8.150 nan 0.000 0.453 103 A N -0.139 122.717 122.820 0.060 0.000 1.872 103 A HA -0.101 4.239 4.320 0.033 0.000 0.214 103 A C 1.937 179.568 177.584 0.077 0.000 1.187 103 A CA 1.348 53.417 52.037 0.054 0.000 0.614 103 A CB -0.431 18.588 19.000 0.031 0.000 0.826 103 A HN 0.575 nan 8.150 nan 0.000 0.442 104 E N -0.566 119.684 120.200 0.083 0.000 2.106 104 E HA -0.174 4.196 4.350 0.033 0.000 0.192 104 E C 1.949 178.644 176.600 0.158 0.000 0.984 104 E CA 1.158 57.621 56.400 0.105 0.000 0.806 104 E CB -0.272 29.479 29.700 0.085 0.000 0.750 104 E HN 0.489 nan 8.360 nan 0.000 0.458 105 L N 1.656 122.986 121.223 0.178 0.000 2.046 105 L HA -0.171 4.189 4.340 0.033 0.000 0.208 105 L C 2.439 179.394 176.870 0.143 0.000 1.077 105 L CA 1.712 56.689 54.840 0.228 0.000 0.747 105 L CB -0.340 41.839 42.059 0.201 0.000 0.896 105 L HN -0.067 nan 8.230 nan 0.000 0.432 106 R N -1.450 119.116 120.500 0.110 0.000 2.120 106 R HA -0.236 4.124 4.340 0.033 0.000 0.234 106 R C 2.455 178.797 176.300 0.070 0.000 1.123 106 R CA 1.673 57.819 56.100 0.077 0.000 0.975 106 R CB -0.615 29.726 30.300 0.068 0.000 0.866 106 R HN 0.673 nan 8.270 nan 0.000 0.446 107 H N -0.086 118.979 119.070 -0.008 0.000 2.357 107 H HA -0.062 4.514 4.556 0.034 0.000 0.301 107 H C 1.896 177.179 175.328 -0.076 0.000 1.082 107 H CA 1.662 57.687 56.048 -0.038 0.000 1.342 107 H CB 0.304 30.043 29.762 -0.040 0.000 1.389 107 H HN 0.063 nan 8.280 nan 0.000 0.511 108 V N 1.549 121.337 119.914 -0.210 0.000 2.261 108 V HA -0.298 3.842 4.120 0.033 0.000 0.246 108 V C 2.866 178.823 176.094 -0.229 0.000 1.047 108 V CA 1.667 63.764 62.300 -0.339 0.000 1.015 108 V CB -0.495 31.033 31.823 -0.492 0.000 0.642 108 V HN 0.411 nan 8.190 nan 0.000 0.446 109 M N -0.215 119.324 119.600 -0.101 0.000 2.106 109 M HA -0.207 4.293 4.480 0.033 0.000 0.259 109 M C 2.442 178.690 176.300 -0.086 0.000 1.068 109 M CA 2.546 57.812 55.300 -0.056 0.000 1.100 109 M CB -1.758 30.844 32.600 0.003 0.000 1.351 109 M HN 0.543 nan 8.290 nan 0.000 0.404 110 T N 0.396 114.891 114.554 -0.097 0.000 2.746 110 T HA -0.138 4.232 4.350 0.033 0.000 0.267 110 T C 1.528 176.145 174.700 -0.138 0.000 1.039 110 T CA 2.007 64.051 62.100 -0.093 0.000 1.142 110 T CB -0.312 68.520 68.868 -0.059 0.000 0.866 110 T HN 0.517 nan 8.240 nan 0.000 0.444 111 N N -0.010 118.552 118.700 -0.229 0.000 2.309 111 N HA 0.087 4.847 4.740 0.033 0.000 0.182 111 N C 1.423 176.825 175.510 -0.181 0.000 1.018 111 N CA 0.699 53.608 53.050 -0.234 0.000 0.876 111 N CB -0.091 38.187 38.487 -0.349 0.000 0.972 111 N HN 0.373 nan 8.380 nan 0.000 0.434 112 L N -0.425 120.697 121.223 -0.167 0.000 2.611 112 L HA 0.237 4.597 4.340 0.033 0.000 0.229 112 L C 0.990 177.791 176.870 -0.116 0.000 1.137 112 L CA -0.197 54.554 54.840 -0.148 0.000 0.901 112 L CB 0.139 42.117 42.059 -0.135 0.000 1.098 112 L HN 0.159 nan 8.230 nan 0.000 0.456 113 G N 0.164 108.904 108.800 -0.099 0.000 2.176 113 G HA2 -0.226 3.754 3.960 0.033 0.000 0.252 113 G HA3 -0.226 3.754 3.960 0.033 0.000 0.252 113 G C 0.041 174.907 174.900 -0.058 0.000 1.024 113 G CA -0.209 44.846 45.100 -0.075 0.000 0.755 113 G HN 0.292 nan 8.290 nan 0.000 0.507 114 E N 0.720 120.888 120.200 -0.053 0.000 2.259 114 E HA 0.259 4.629 4.350 0.033 0.000 0.281 114 E C 0.500 177.085 176.600 -0.024 0.000 1.037 114 E CA -0.037 56.344 56.400 -0.033 0.000 0.854 114 E CB 0.757 30.444 29.700 -0.021 0.000 1.051 114 E HN 0.494 nan 8.360 nan 0.000 0.409 115 K N 3.883 124.272 120.400 -0.018 0.000 2.234 115 K HA 0.476 4.816 4.320 0.033 0.000 0.277 115 K C -0.130 176.467 176.600 -0.005 0.000 1.038 115 K CA -0.607 55.673 56.287 -0.013 0.000 0.888 115 K CB 0.571 33.062 32.500 -0.014 0.000 1.091 115 K HN 0.267 nan 8.250 nan 0.000 0.467 116 L N -1.247 119.975 121.223 -0.001 0.000 2.838 116 L HA 0.483 4.843 4.340 0.033 0.000 0.266 116 L C -0.433 176.442 176.870 0.007 0.000 1.040 116 L CA -0.940 53.903 54.840 0.004 0.000 0.906 116 L CB 1.364 43.428 42.059 0.009 0.000 1.501 116 L HN 0.550 nan 8.230 nan 0.000 0.407 117 T N -3.494 111.065 114.554 0.009 0.000 2.934 117 T HA 0.401 4.771 4.350 0.033 0.000 0.283 117 T C 0.380 175.088 174.700 0.014 0.000 1.005 117 T CA -0.187 61.919 62.100 0.009 0.000 1.041 117 T CB 1.138 70.010 68.868 0.007 0.000 1.042 117 T HN 0.651 nan 8.240 nan 0.000 0.505 118 D N 1.029 121.437 120.400 0.014 0.000 2.172 118 D HA -0.125 4.535 4.640 0.033 0.000 0.196 118 D C 1.822 178.132 176.300 0.017 0.000 0.999 118 D CA 1.594 55.604 54.000 0.017 0.000 0.856 118 D CB -0.080 40.728 40.800 0.014 0.000 0.934 118 D HN 0.773 nan 8.370 nan 0.000 0.453 119 E N 0.720 120.928 120.200 0.013 0.000 2.031 119 E HA -0.147 4.223 4.350 0.033 0.000 0.193 119 E C 2.088 178.696 176.600 0.014 0.000 0.994 119 E CA 0.969 57.376 56.400 0.012 0.000 0.800 119 E CB -0.170 29.535 29.700 0.009 0.000 0.752 119 E HN 0.369 nan 8.360 nan 0.000 0.447 120 E N 0.105 120.313 120.200 0.014 0.000 2.118 120 E HA -0.185 4.185 4.350 0.033 0.000 0.195 120 E C 2.063 178.676 176.600 0.022 0.000 0.992 120 E CA 1.230 57.639 56.400 0.015 0.000 0.804 120 E CB -0.015 29.692 29.700 0.013 0.000 0.741 120 E HN 0.052 nan 8.360 nan 0.000 0.458 121 V N 1.709 121.639 119.914 0.027 0.000 2.255 121 V HA -0.290 3.850 4.120 0.033 0.000 0.247 121 V C 1.784 177.901 176.094 0.038 0.000 1.051 121 V CA 2.050 64.374 62.300 0.038 0.000 1.018 121 V CB -0.511 31.338 31.823 0.042 0.000 0.641 121 V HN 0.240 nan 8.190 nan 0.000 0.445 122 D N 0.270 120.688 120.400 0.030 0.000 2.133 122 D HA -0.199 4.461 4.640 0.033 0.000 0.195 122 D C 2.392 178.706 176.300 0.024 0.000 0.997 122 D CA 1.918 55.934 54.000 0.027 0.000 0.840 122 D CB -0.236 40.576 40.800 0.020 0.000 0.947 122 D HN 0.660 nan 8.370 nan 0.000 0.452 123 E N 0.613 120.825 120.200 0.020 0.000 2.077 123 E HA -0.142 4.228 4.350 0.033 0.000 0.193 123 E C 2.036 178.647 176.600 0.018 0.000 0.989 123 E CA 1.216 57.626 56.400 0.016 0.000 0.800 123 E CB -0.688 29.019 29.700 0.012 0.000 0.746 123 E HN 0.293 nan 8.360 nan 0.000 0.452 124 M N -0.386 119.228 119.600 0.023 0.000 2.086 124 M HA -0.079 4.421 4.480 0.033 0.000 0.261 124 M C 2.381 178.699 176.300 0.031 0.000 1.067 124 M CA 1.436 56.751 55.300 0.025 0.000 1.116 124 M CB -0.212 32.410 32.600 0.037 0.000 1.348 124 M HN 0.302 nan 8.290 nan 0.000 0.407 125 I N 0.007 120.602 120.570 0.042 0.000 2.127 125 I HA -0.309 3.881 4.170 0.033 0.000 0.241 125 I C 2.338 178.478 176.117 0.039 0.000 1.075 125 I CA 1.765 63.095 61.300 0.050 0.000 1.334 125 I CB -1.276 36.757 38.000 0.055 0.000 1.040 125 I HN 0.341 nan 8.210 nan 0.000 0.405 126 R N 0.401 120.918 120.500 0.029 0.000 2.113 126 R HA -0.255 4.105 4.340 0.033 0.000 0.244 126 R C 2.229 178.540 176.300 0.018 0.000 1.142 126 R CA 1.863 57.976 56.100 0.021 0.000 0.953 126 R CB -0.338 29.971 30.300 0.015 0.000 0.860 126 R HN 0.296 nan 8.270 nan 0.000 0.438 127 E N 0.077 120.285 120.200 0.013 0.000 2.110 127 E HA -0.122 4.248 4.350 0.033 0.000 0.193 127 E C 1.582 178.183 176.600 0.001 0.000 0.988 127 E CA 1.630 58.033 56.400 0.004 0.000 0.804 127 E CB 0.013 29.712 29.700 -0.002 0.000 0.745 127 E HN 0.394 nan 8.360 nan 0.000 0.458 128 A N -0.054 122.771 122.820 0.008 0.000 2.115 128 A HA 0.046 4.386 4.320 0.033 0.000 0.211 128 A C 0.818 178.419 177.584 0.029 0.000 1.169 128 A CA 0.453 52.493 52.037 0.005 0.000 0.787 128 A CB -0.037 18.962 19.000 -0.002 0.000 0.858 128 A HN 0.184 nan 8.150 nan 0.000 0.474 129 D N 0.282 120.707 120.400 0.042 0.000 2.541 129 D HA 0.207 4.867 4.640 0.033 0.000 0.231 129 D C 0.801 177.125 176.300 0.041 0.000 1.163 129 D CA -0.138 53.896 54.000 0.057 0.000 1.077 129 D CB -0.388 40.447 40.800 0.057 0.000 1.110 129 D HN 0.184 nan 8.370 nan 0.000 0.499 130 I N 1.957 122.549 120.570 0.036 0.000 2.208 130 I HA -0.234 3.956 4.170 0.033 0.000 0.245 130 I C 1.868 178.002 176.117 0.028 0.000 1.097 130 I CA 1.317 62.631 61.300 0.024 0.000 1.363 130 I CB -0.272 37.738 38.000 0.018 0.000 1.051 130 I HN 0.427 nan 8.210 nan 0.000 0.413 131 D N -0.259 120.167 120.400 0.042 0.000 2.349 131 D HA 0.095 4.755 4.640 0.033 0.000 0.224 131 D C 1.649 177.969 176.300 0.033 0.000 1.029 131 D CA 0.704 54.729 54.000 0.041 0.000 0.879 131 D CB -0.589 40.247 40.800 0.060 0.000 0.906 131 D HN 0.333 nan 8.370 nan 0.000 0.528 132 G N 1.771 110.589 108.800 0.030 0.000 2.179 132 G HA2 -0.335 3.645 3.960 0.033 0.000 0.257 132 G HA3 -0.335 3.645 3.960 0.033 0.000 0.257 132 G C 0.440 175.345 174.900 0.008 0.000 1.010 132 G CA 0.603 45.713 45.100 0.018 0.000 0.736 132 G HN 0.564 nan 8.290 nan 0.000 0.513 133 D N -0.886 119.519 120.400 0.009 0.000 2.340 133 D HA 0.363 5.023 4.640 0.033 0.000 0.220 133 D C 1.881 178.154 176.300 -0.045 0.000 1.039 133 D CA 0.585 54.568 54.000 -0.029 0.000 0.866 133 D CB -0.537 40.232 40.800 -0.051 0.000 0.913 133 D HN 1.483 nan 8.370 nan 0.000 0.523 134 G N -0.715 108.080 108.800 -0.008 0.000 2.184 134 G HA2 -0.281 3.699 3.960 0.033 0.000 0.264 134 G HA3 -0.281 3.699 3.960 0.033 0.000 0.264 134 G C 0.116 175.024 174.900 0.013 0.000 0.975 134 G CA 0.353 45.452 45.100 -0.002 0.000 0.642 134 G HN 0.446 nan 8.290 nan 0.000 0.536 135 Q N -1.139 118.679 119.800 0.030 0.000 2.496 135 Q HA 0.670 5.030 4.340 0.033 0.000 0.286 135 Q C -0.773 175.354 176.000 0.211 0.000 1.103 135 Q CA -0.798 55.063 55.803 0.098 0.000 0.813 135 Q CB 2.692 31.426 28.738 -0.005 0.000 1.444 135 Q HN 0.274 nan 8.270 nan 0.000 0.443 136 V N 3.211 123.302 119.914 0.295 0.000 2.326 136 V HA 0.189 4.329 4.120 0.033 0.000 0.281 136 V C -0.121 176.223 176.094 0.416 0.000 1.015 136 V CA -0.873 61.611 62.300 0.307 0.000 0.823 136 V CB 1.068 33.043 31.823 0.254 0.000 1.009 136 V HN 0.703 nan 8.190 nan 0.000 0.436 137 N N 3.644 122.548 118.700 0.340 0.000 2.445 137 N HA 0.058 4.818 4.740 0.033 0.000 0.264 137 N C 0.950 176.459 175.510 -0.002 0.000 1.227 137 N CA -0.537 52.602 53.050 0.148 0.000 0.963 137 N CB 0.689 39.202 38.487 0.044 0.000 1.188 137 N HN 0.500 nan 8.380 nan 0.000 0.491 138 Y N 0.148 120.086 120.300 -0.604 0.000 2.181 138 Y HA -0.309 4.260 4.550 0.033 0.000 0.284 138 Y C 2.492 178.185 175.900 -0.345 0.000 1.179 138 Y CA 3.359 60.813 58.100 -1.076 0.000 1.179 138 Y CB -0.710 37.077 38.460 -1.122 0.000 0.973 138 Y HN 0.770 nan 8.280 nan 0.000 0.519 139 E N 0.980 121.069 120.200 -0.186 0.000 2.028 139 E HA -0.219 4.151 4.350 0.033 0.000 0.191 139 E C 1.794 178.322 176.600 -0.121 0.000 0.988 139 E CA 1.561 57.872 56.400 -0.148 0.000 0.799 139 E CB -0.966 28.712 29.700 -0.037 0.000 0.755 139 E HN 0.843 nan 8.360 nan 0.000 0.447 140 E N -1.161 119.021 120.200 -0.031 0.000 2.435 140 E HA 0.032 4.402 4.350 0.033 0.000 0.195 140 E C 1.955 178.558 176.600 0.004 0.000 1.029 140 E CA 0.606 57.002 56.400 -0.007 0.000 0.865 140 E CB -0.373 29.347 29.700 0.033 0.000 0.833 140 E HN 0.555 nan 8.360 nan 0.000 0.510 141 F N 1.996 121.860 119.950 -0.143 0.000 2.186 141 F HA -0.122 4.425 4.527 0.032 0.000 0.299 141 F C 1.950 177.612 175.800 -0.230 0.000 1.090 141 F CA 1.053 58.967 58.000 -0.143 0.000 1.307 141 F CB 0.138 39.126 39.000 -0.020 0.000 1.019 141 F HN -0.174 nan 8.300 nan 0.000 0.489 142 V N -0.351 119.457 119.914 -0.177 0.000 2.591 142 V HA -0.214 3.926 4.120 0.033 0.000 0.249 142 V C 2.226 178.191 176.094 -0.214 0.000 1.053 142 V CA 2.124 64.264 62.300 -0.266 0.000 1.068 142 V CB -0.898 30.698 31.823 -0.379 0.000 0.689 142 V HN 0.396 nan 8.190 nan 0.000 0.462 143 T N 0.095 114.550 114.554 -0.166 0.000 2.746 143 T HA -0.235 4.135 4.350 0.033 0.000 0.267 143 T C 1.913 176.529 174.700 -0.141 0.000 1.039 143 T CA 2.050 64.076 62.100 -0.123 0.000 1.142 143 T CB -0.302 68.516 68.868 -0.083 0.000 0.866 143 T HN 0.338 nan 8.240 nan 0.000 0.444 144 M N 1.203 120.697 119.600 -0.178 0.000 2.086 144 M HA 0.059 4.559 4.480 0.033 0.000 0.261 144 M C 2.207 178.365 176.300 -0.236 0.000 1.067 144 M CA 1.634 56.816 55.300 -0.196 0.000 1.116 144 M CB -0.636 31.824 32.600 -0.233 0.000 1.348 144 M HN 0.230 nan 8.290 nan 0.000 0.407 145 M N -0.764 118.632 119.600 -0.339 0.000 2.213 145 M HA -0.132 4.368 4.480 0.033 0.000 0.263 145 M C 1.031 177.213 176.300 -0.197 0.000 1.062 145 M CA 1.965 57.073 55.300 -0.319 0.000 1.105 145 M CB -0.291 32.059 32.600 -0.417 0.000 1.385 145 M HN 0.504 nan 8.290 nan 0.000 0.417 146 T N -1.998 112.459 114.554 -0.162 0.000 3.206 146 T HA 0.458 4.828 4.350 0.033 0.000 0.253 146 T C 0.750 175.398 174.700 -0.087 0.000 1.042 146 T CA 0.118 62.153 62.100 -0.108 0.000 0.931 146 T CB -0.512 68.303 68.868 -0.088 0.000 1.029 146 T HN 0.383 nan 8.240 nan 0.000 0.564 147 S N 0.000 115.643 115.700 -0.096 0.000 2.498 147 S HA 0.000 4.490 4.470 0.033 0.000 0.327 147 S CA 0.000 58.157 58.200 -0.072 0.000 1.107 147 S CB 0.000 63.155 63.200 -0.074 0.000 0.593 147 S HN 0.000 nan 8.310 nan 0.000 0.517