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 1n18_1_I DATA FIRST_RESID 1 DATA SEQUENCE ATKAVAVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFHVHEF DATA SEQUENCE GDNTAGcTSA GPHFNPLSRK HGGPKDEERH VGDLGNVTAD KDGVADVSIE DATA SEQUENCE DSVISLSGDH SIIGRTLVVH EKADDLGKGG NEESTKTGNA GSRLAcGVIG DATA SEQUENCE IAQ 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.608 177.584 0.039 0.000 1.274 1 A CA 0.000 52.050 52.037 0.021 0.000 0.836 1 A CB 0.000 19.005 19.000 0.009 0.000 0.831 2 T N 0.358 114.942 114.554 0.051 0.000 3.042 2 T HA 0.234 4.584 4.350 -0.000 0.000 0.245 2 T C 0.555 175.317 174.700 0.103 0.000 1.029 2 T CA 1.190 63.333 62.100 0.072 0.000 1.120 2 T CB -0.104 68.803 68.868 0.066 0.000 0.917 2 T HN 0.548 nan 8.240 nan 0.000 0.467 3 K N 0.583 121.040 120.400 0.094 0.000 2.375 3 K HA 0.798 5.118 4.320 -0.000 0.000 0.249 3 K C -1.261 175.392 176.600 0.089 0.000 0.942 3 K CA -0.742 55.618 56.287 0.122 0.000 0.806 3 K CB 2.585 35.157 32.500 0.121 0.000 1.227 3 K HN 0.146 nan 8.250 nan 0.000 0.430 4 A N 1.126 124.021 122.820 0.126 0.000 2.566 4 A HA 0.819 5.139 4.320 -0.000 0.000 0.292 4 A C -1.695 175.992 177.584 0.173 0.000 1.112 4 A CA -0.735 51.343 52.037 0.070 0.000 0.707 4 A CB 2.054 20.998 19.000 -0.093 0.000 1.302 4 A HN 0.411 nan 8.150 nan 0.000 0.409 5 V N -0.596 119.383 119.914 0.108 0.000 3.087 5 V HA 0.875 4.995 4.120 -0.000 0.000 0.306 5 V C -1.056 175.098 176.094 0.100 0.000 1.187 5 V CA 0.237 62.614 62.300 0.127 0.000 0.999 5 V CB 2.070 33.904 31.823 0.020 0.000 1.049 5 V HN 2.244 nan 8.190 nan 0.000 0.431 6 A N 4.486 127.382 122.820 0.127 0.000 2.408 6 A HA 0.787 5.107 4.320 -0.000 0.000 0.295 6 A C -1.420 176.187 177.584 0.037 0.000 1.040 6 A CA -0.445 51.640 52.037 0.081 0.000 0.707 6 A CB 1.892 20.983 19.000 0.151 0.000 1.235 6 A HN 1.079 nan 8.150 nan 0.000 0.418 7 V N 4.071 123.990 119.914 0.008 0.000 2.348 7 V HA 0.282 4.402 4.120 -0.000 0.000 0.270 7 V C -0.009 176.081 176.094 -0.006 0.000 1.037 7 V CA -0.186 62.111 62.300 -0.004 0.000 0.872 7 V CB 0.856 32.672 31.823 -0.011 0.000 1.002 7 V HN 0.737 nan 8.190 nan 0.000 0.464 8 L N 6.236 127.457 121.223 -0.003 0.000 2.290 8 L HA 0.548 4.888 4.340 -0.000 0.000 0.284 8 L C 0.167 177.025 176.870 -0.020 0.000 1.078 8 L CA -0.037 54.798 54.840 -0.009 0.000 0.815 8 L CB 0.570 42.634 42.059 0.008 0.000 1.162 8 L HN 0.594 nan 8.230 nan 0.000 0.435 9 K N 1.834 122.218 120.400 -0.027 0.000 2.532 9 K HA 0.793 5.113 4.320 -0.000 0.000 0.265 9 K C -0.470 176.111 176.600 -0.032 0.000 0.948 9 K CA -0.775 55.496 56.287 -0.027 0.000 0.842 9 K CB 2.711 35.197 32.500 -0.022 0.000 1.392 9 K HN 0.709 nan 8.250 nan 0.000 0.436 10 G N -0.191 108.592 108.800 -0.029 0.000 2.782 10 G HA2 0.166 4.126 3.960 -0.000 0.000 0.304 10 G HA3 0.166 4.126 3.960 -0.000 0.000 0.304 10 G C -0.671 174.218 174.900 -0.020 0.000 1.315 10 G CA -0.486 44.597 45.100 -0.028 0.000 0.791 10 G HN 0.518 nan 8.290 nan 0.000 0.519 11 D N -0.225 120.166 120.400 -0.016 0.000 2.347 11 D HA 0.099 4.739 4.640 -0.000 0.000 0.215 11 D C 1.482 177.777 176.300 -0.008 0.000 0.976 11 D CA 1.066 55.060 54.000 -0.010 0.000 0.884 11 D CB 0.517 41.313 40.800 -0.006 0.000 0.915 11 D HN 0.413 nan 8.370 nan 0.000 0.526 12 G N 1.172 109.966 108.800 -0.011 0.000 2.736 12 G HA2 0.296 4.256 3.960 -0.000 0.000 0.229 12 G HA3 0.296 4.256 3.960 -0.000 0.000 0.229 12 G C -1.650 173.242 174.900 -0.013 0.000 1.380 12 G CA -0.550 44.545 45.100 -0.009 0.000 1.040 12 G HN -0.100 nan 8.290 nan 0.000 0.568 13 P HA 0.136 nan 4.420 nan 0.000 0.249 13 P C 0.108 177.392 177.300 -0.027 0.000 1.229 13 P CA -0.003 63.087 63.100 -0.017 0.000 0.788 13 P CB 0.319 32.011 31.700 -0.013 0.000 1.072 14 V N 2.751 122.645 119.914 -0.034 0.000 2.508 14 V HA 0.135 4.255 4.120 -0.000 0.000 0.281 14 V C 0.485 176.554 176.094 -0.041 0.000 1.041 14 V CA 0.370 62.640 62.300 -0.050 0.000 1.016 14 V CB 0.211 31.993 31.823 -0.067 0.000 0.984 14 V HN 0.326 nan 8.190 nan 0.000 0.478 15 Q N 3.854 123.629 119.800 -0.041 0.000 2.472 15 Q HA 0.815 5.154 4.340 -0.000 0.000 0.281 15 Q C -0.610 175.371 176.000 -0.032 0.000 0.997 15 Q CA -0.859 54.925 55.803 -0.031 0.000 0.828 15 Q CB 2.541 31.264 28.738 -0.025 0.000 1.443 15 Q HN 0.813 nan 8.270 nan 0.000 0.390 16 G N 0.681 109.466 108.800 -0.025 0.000 2.495 16 G HA2 0.578 4.538 3.960 -0.000 0.000 0.294 16 G HA3 0.578 4.538 3.960 -0.000 0.000 0.294 16 G C -1.807 173.078 174.900 -0.026 0.000 1.397 16 G CA -0.849 44.235 45.100 -0.028 0.000 0.790 16 G HN 0.556 nan 8.290 nan 0.000 0.486 17 I N 0.941 121.485 120.570 -0.044 0.000 2.478 17 I HA 0.393 4.562 4.170 -0.000 0.000 0.287 17 I C -0.929 175.117 176.117 -0.118 0.000 1.042 17 I CA -0.782 60.481 61.300 -0.062 0.000 1.067 17 I CB 1.936 39.898 38.000 -0.065 0.000 1.233 17 I HN 0.145 nan 8.210 nan 0.000 0.431 18 I N 5.730 126.231 120.570 -0.115 0.000 2.406 18 I HA 0.379 4.549 4.170 -0.000 0.000 0.290 18 I C -0.230 175.655 176.117 -0.387 0.000 0.999 18 I CA -0.621 60.532 61.300 -0.245 0.000 1.124 18 I CB 1.457 39.403 38.000 -0.090 0.000 1.289 18 I HN 0.526 nan 8.210 nan 0.000 0.441 19 N N 5.813 124.036 118.700 -0.796 0.000 2.466 19 N HA 0.597 5.336 4.740 -0.000 0.000 0.294 19 N C -1.155 173.784 175.510 -0.952 0.000 1.129 19 N CA -0.234 52.275 53.050 -0.902 0.000 0.931 19 N CB 2.154 39.679 38.487 -1.603 0.000 1.193 19 N HN 0.257 nan 8.380 nan 0.000 0.500 20 F N 0.017 119.773 119.950 -0.323 0.000 2.565 20 F HA 0.374 4.901 4.527 -0.000 0.000 0.313 20 F C 0.278 176.135 175.800 0.095 0.000 1.091 20 F CA -0.716 57.254 58.000 -0.050 0.000 0.915 20 F CB 2.308 41.297 39.000 -0.019 0.000 1.208 20 F HN 0.334 nan 8.300 nan 0.000 0.453 21 E N 2.258 122.693 120.200 0.392 0.000 2.311 21 E HA 0.244 4.594 4.350 -0.000 0.000 0.281 21 E C -1.867 174.877 176.600 0.240 0.000 0.905 21 E CA -0.664 55.931 56.400 0.325 0.000 0.778 21 E CB 1.938 31.884 29.700 0.411 0.000 1.240 21 E HN 0.702 nan 8.360 nan 0.000 0.410 22 Q N 4.912 124.817 119.800 0.174 0.000 2.347 22 Q HA 0.241 4.581 4.340 -0.000 0.000 0.265 22 Q C 0.134 176.191 176.000 0.095 0.000 1.024 22 Q CA -0.344 55.537 55.803 0.130 0.000 0.731 22 Q CB 1.341 30.150 28.738 0.119 0.000 1.245 22 Q HN 0.627 nan 8.270 nan 0.000 0.472 23 K N 2.772 123.219 120.400 0.080 0.000 2.057 23 K HA -0.061 4.259 4.320 -0.000 0.000 0.207 23 K C -0.449 176.179 176.600 0.047 0.000 1.049 23 K CA 1.268 57.590 56.287 0.057 0.000 0.931 23 K CB 0.407 32.933 32.500 0.043 0.000 0.714 23 K HN 0.600 nan 8.250 nan 0.000 0.440 24 E N -0.421 119.807 120.200 0.047 0.000 2.199 24 E HA 0.051 4.401 4.350 -0.000 0.000 0.269 24 E C 0.625 177.249 176.600 0.040 0.000 0.899 24 E CA -0.171 56.251 56.400 0.037 0.000 0.772 24 E CB 1.909 31.627 29.700 0.031 0.000 1.155 24 E HN 0.200 nan 8.360 nan 0.000 0.408 25 S N 3.298 119.017 115.700 0.032 0.000 2.407 25 S HA -0.371 4.099 4.470 -0.000 0.000 0.244 25 S C 1.091 175.710 174.600 0.031 0.000 1.077 25 S CA 2.340 60.557 58.200 0.029 0.000 1.159 25 S CB -0.762 62.450 63.200 0.018 0.000 1.045 25 S HN 0.809 nan 8.310 nan 0.000 0.438 26 N N 1.176 119.891 118.700 0.025 0.000 2.238 26 N HA 0.387 5.127 4.740 -0.000 0.000 0.222 26 N C 0.665 176.197 175.510 0.035 0.000 1.133 26 N CA -0.103 52.962 53.050 0.024 0.000 0.854 26 N CB 0.299 38.790 38.487 0.006 0.000 1.041 26 N HN 0.528 nan 8.380 nan 0.000 0.510 27 G N 1.673 110.499 108.800 0.043 0.000 2.563 27 G HA2 0.315 4.275 3.960 -0.000 0.000 0.283 27 G HA3 0.315 4.275 3.960 -0.000 0.000 0.283 27 G C -2.357 172.582 174.900 0.065 0.000 1.309 27 G CA -1.156 43.972 45.100 0.048 0.000 1.022 27 G HN 0.057 nan 8.290 nan 0.000 0.501 28 P HA 0.258 nan 4.420 nan 0.000 0.274 28 P C -0.707 176.657 177.300 0.106 0.000 1.231 28 P CA -0.199 62.950 63.100 0.082 0.000 0.790 28 P CB 1.524 33.263 31.700 0.066 0.000 0.951 29 V N 2.793 122.788 119.914 0.135 0.000 2.459 29 V HA 0.305 4.425 4.120 -0.000 0.000 0.295 29 V C 0.594 176.802 176.094 0.190 0.000 1.029 29 V CA -0.622 61.788 62.300 0.183 0.000 0.874 29 V CB 1.447 33.412 31.823 0.236 0.000 0.985 29 V HN 0.528 nan 8.190 nan 0.000 0.438 30 K N 3.802 124.335 120.400 0.222 0.000 2.234 30 K HA 0.631 4.951 4.320 -0.000 0.000 0.277 30 K C -1.403 175.390 176.600 0.321 0.000 1.038 30 K CA -0.360 56.073 56.287 0.244 0.000 0.888 30 K CB 1.421 34.045 32.500 0.208 0.000 1.091 30 K HN 0.505 nan 8.250 nan 0.000 0.467 31 V N 6.020 126.061 119.914 0.211 0.000 2.378 31 V HA 0.527 4.647 4.120 -0.000 0.000 0.288 31 V C -1.040 175.135 176.094 0.135 0.000 1.016 31 V CA -0.641 61.638 62.300 -0.035 0.000 0.840 31 V CB 0.375 32.125 31.823 -0.122 0.000 0.994 31 V HN 0.928 nan 8.190 nan 0.000 0.431 32 W N 3.717 124.895 121.300 -0.203 0.000 3.137 32 W HA 0.938 5.598 4.660 -0.000 0.000 0.324 32 W C -0.151 176.292 176.519 -0.126 0.000 1.253 32 W CA -0.088 57.175 57.345 -0.135 0.000 1.183 32 W CB 1.351 30.758 29.460 -0.088 0.000 1.424 32 W HN 0.960 nan 8.180 nan 0.000 0.566 33 G N 0.460 109.214 108.800 -0.077 0.000 2.367 33 G HA2 0.457 4.416 3.960 -0.000 0.000 0.272 33 G HA3 0.457 4.416 3.960 -0.000 0.000 0.272 33 G C -1.614 173.252 174.900 -0.057 0.000 1.271 33 G CA -0.186 44.822 45.100 -0.154 0.000 0.893 33 G HN 1.157 nan 8.290 nan 0.000 0.485 34 S N -1.117 114.539 115.700 -0.072 0.000 2.546 34 S HA 0.807 5.277 4.470 -0.000 0.000 0.274 34 S C -1.334 173.228 174.600 -0.064 0.000 1.121 34 S CA -0.668 57.498 58.200 -0.057 0.000 0.887 34 S CB 1.223 64.406 63.200 -0.028 0.000 1.094 34 S HN 0.784 nan 8.310 nan 0.000 0.474 35 I N 3.605 124.132 120.570 -0.072 0.000 2.619 35 I HA 0.496 4.666 4.170 -0.000 0.000 0.292 35 I C -0.546 175.530 176.117 -0.068 0.000 1.100 35 I CA -0.797 60.461 61.300 -0.070 0.000 1.043 35 I CB 2.335 40.281 38.000 -0.091 0.000 1.239 35 I HN 0.694 nan 8.210 nan 0.000 0.420 36 K N 2.608 122.973 120.400 -0.058 0.000 2.378 36 K HA 0.834 5.153 4.320 -0.000 0.000 0.244 36 K C 0.521 177.087 176.600 -0.056 0.000 1.039 36 K CA -0.477 55.779 56.287 -0.051 0.000 0.863 36 K CB 1.978 34.458 32.500 -0.033 0.000 1.326 36 K HN 0.732 nan 8.250 nan 0.000 0.460 37 G N 0.130 108.904 108.800 -0.044 0.000 2.148 37 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.254 37 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.254 37 G C -0.252 174.615 174.900 -0.055 0.000 0.981 37 G CA 0.356 45.432 45.100 -0.040 0.000 0.670 37 G HN 0.347 nan 8.290 nan 0.000 0.528 38 L N 1.254 122.427 121.223 -0.083 0.000 2.399 38 L HA 0.595 4.935 4.340 -0.000 0.000 0.265 38 L C 1.472 178.344 176.870 0.004 0.000 1.089 38 L CA -0.327 54.433 54.840 -0.133 0.000 0.802 38 L CB 1.114 42.981 42.059 -0.320 0.000 1.180 38 L HN 0.325 nan 8.230 nan 0.000 0.454 39 T N -1.640 112.980 114.554 0.110 0.000 2.919 39 T HA 0.178 4.528 4.350 -0.000 0.000 0.302 39 T C -0.006 174.831 174.700 0.228 0.000 1.031 39 T CA -0.947 61.248 62.100 0.159 0.000 1.127 39 T CB 0.621 69.592 68.868 0.172 0.000 0.952 39 T HN 0.672 nan 8.240 nan 0.000 0.540 40 E N 1.546 121.816 120.200 0.117 0.000 2.442 40 E HA 0.431 4.781 4.350 -0.000 0.000 0.262 40 E C 0.697 177.342 176.600 0.075 0.000 1.004 40 E CA -0.486 55.969 56.400 0.092 0.000 0.928 40 E CB -0.274 29.453 29.700 0.045 0.000 0.937 40 E HN 1.248 nan 8.360 nan 0.000 0.446 41 G N 1.591 110.426 108.800 0.057 0.000 2.331 41 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.479 41 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.479 41 G C -0.761 174.104 174.900 -0.057 0.000 1.262 41 G CA -0.575 44.510 45.100 -0.024 0.000 1.029 41 G HN 0.536 nan 8.290 nan 0.000 0.487 42 L N 1.001 122.135 121.223 -0.147 0.000 2.395 42 L HA 0.572 4.912 4.340 -0.000 0.000 0.269 42 L C 0.070 176.743 176.870 -0.328 0.000 1.133 42 L CA -0.568 54.197 54.840 -0.125 0.000 0.812 42 L CB 0.999 43.018 42.059 -0.066 0.000 1.125 42 L HN 0.566 nan 8.230 nan 0.000 0.452 43 H N 1.072 120.162 119.070 0.033 0.000 2.877 43 H HA 0.208 4.764 4.556 -0.000 0.000 0.347 43 H C -0.014 175.377 175.328 0.105 0.000 1.042 43 H CA -0.580 55.514 56.048 0.078 0.000 1.276 43 H CB 2.140 31.941 29.762 0.064 0.000 1.681 43 H HN 0.802 nan 8.280 nan 0.000 0.521 44 G N 1.509 110.468 108.800 0.264 0.000 2.474 44 G HA2 0.147 4.107 3.960 -0.000 0.000 0.233 44 G HA3 0.147 4.107 3.960 -0.000 0.000 0.233 44 G C -0.924 174.060 174.900 0.140 0.000 1.278 44 G CA 0.220 45.426 45.100 0.176 0.000 0.861 44 G HN 0.381 nan 8.290 nan 0.000 0.567 45 F N 2.414 122.052 119.950 -0.520 0.000 2.745 45 F HA 0.475 5.002 4.527 -0.000 0.000 0.343 45 F C -0.549 174.923 175.800 -0.545 0.000 1.196 45 F CA -0.899 56.891 58.000 -0.351 0.000 1.021 45 F CB 1.145 40.066 39.000 -0.132 0.000 1.297 45 F HN 0.652 nan 8.300 nan 0.000 0.486 46 H N 2.316 121.347 119.070 -0.064 0.000 2.985 46 H HA 0.700 5.255 4.556 -0.000 0.000 0.360 46 H C -1.354 173.938 175.328 -0.061 0.000 1.221 46 H CA -1.325 54.664 56.048 -0.098 0.000 1.121 46 H CB 1.814 31.431 29.762 -0.241 0.000 1.854 46 H HN 0.176 nan 8.280 nan 0.000 0.551 47 V N 2.387 122.385 119.914 0.140 0.000 2.350 47 V HA 0.152 4.272 4.120 -0.000 0.000 0.276 47 V C -0.013 176.230 176.094 0.248 0.000 1.028 47 V CA -0.412 61.962 62.300 0.124 0.000 0.860 47 V CB 0.155 32.030 31.823 0.087 0.000 0.990 47 V HN 0.719 nan 8.190 nan 0.000 0.453 48 H N 2.721 121.797 119.070 0.009 0.000 2.488 48 H HA 0.196 4.752 4.556 -0.000 0.000 0.347 48 H C 0.910 176.166 175.328 -0.119 0.000 1.174 48 H CA -0.387 55.674 56.048 0.021 0.000 1.307 48 H CB 2.094 31.887 29.762 0.052 0.000 1.517 48 H HN 0.738 nan 8.280 nan 0.000 0.554 49 E N 1.985 122.100 120.200 -0.142 0.000 2.065 49 E HA -0.170 4.180 4.350 -0.000 0.000 0.201 49 E C -0.467 175.779 176.600 -0.589 0.000 1.016 49 E CA 1.311 57.410 56.400 -0.501 0.000 0.818 49 E CB 0.180 29.360 29.700 -0.867 0.000 0.749 49 E HN 0.272 nan 8.360 nan 0.000 0.453 50 F N -0.705 119.239 119.950 -0.009 0.000 2.421 50 F HA 0.412 4.939 4.527 -0.000 0.000 0.337 50 F C 0.955 176.727 175.800 -0.046 0.000 1.105 50 F CA -0.721 57.255 58.000 -0.040 0.000 1.049 50 F CB 1.712 40.704 39.000 -0.014 0.000 1.139 50 F HN -0.113 nan 8.300 nan 0.000 0.479 51 G N 1.367 110.237 108.800 0.117 0.000 3.581 51 G HA2 0.103 4.063 3.960 -0.000 0.000 0.255 51 G HA3 0.103 4.063 3.960 -0.000 0.000 0.255 51 G C -0.781 174.143 174.900 0.041 0.000 1.121 51 G CA -0.141 44.977 45.100 0.031 0.000 1.739 51 G HN 0.515 nan 8.290 nan 0.000 0.646 52 D N 0.123 120.569 120.400 0.077 0.000 2.440 52 D HA 0.116 4.756 4.640 -0.000 0.000 0.239 52 D C 0.116 176.431 176.300 0.025 0.000 1.084 52 D CA -0.610 53.412 54.000 0.036 0.000 0.843 52 D CB 0.722 41.535 40.800 0.021 0.000 1.097 52 D HN 0.211 nan 8.370 nan 0.000 0.531 53 N N 2.650 121.351 118.700 0.002 0.000 2.275 53 N HA -0.052 4.688 4.740 -0.000 0.000 0.236 53 N C 1.156 176.661 175.510 -0.008 0.000 1.154 53 N CA 0.117 53.164 53.050 -0.005 0.000 0.866 53 N CB 0.530 39.008 38.487 -0.014 0.000 1.093 53 N HN 0.463 nan 8.380 nan 0.000 0.515 54 T N -1.665 112.882 114.554 -0.010 0.000 2.665 54 T HA -0.133 4.217 4.350 -0.000 0.000 0.268 54 T C 1.102 175.796 174.700 -0.010 0.000 1.035 54 T CA 1.229 63.320 62.100 -0.014 0.000 1.151 54 T CB -0.211 68.644 68.868 -0.021 0.000 0.862 54 T HN 0.166 nan 8.240 nan 0.000 0.438 55 A N 1.327 124.144 122.820 -0.006 0.000 3.150 55 A HA 0.718 5.038 4.320 -0.000 0.000 0.328 55 A C 1.071 178.655 177.584 0.001 0.000 1.104 55 A CA -0.078 51.958 52.037 -0.002 0.000 0.937 55 A CB -0.777 18.223 19.000 0.000 0.000 1.073 55 A HN 1.360 nan 8.150 nan 0.000 0.497 56 G N -0.484 108.313 108.800 -0.004 0.000 2.692 56 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.248 56 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.248 56 G C 0.919 175.813 174.900 -0.011 0.000 1.340 56 G CA -0.142 44.952 45.100 -0.009 0.000 0.896 56 G HN 1.016 nan 8.290 nan 0.000 0.570 57 c N 0.086 118.672 118.600 -0.024 0.000 2.449 57 c HA 0.096 4.666 4.570 -0.000 0.000 0.283 57 c C 3.055 177.140 174.090 -0.008 0.000 1.453 57 c CA 1.577 57.879 56.329 -0.045 0.000 1.779 57 c CB -1.699 40.754 42.510 -0.095 0.000 1.779 57 c HN 0.847 nan 8.230 nan 0.000 0.546 58 T N 1.279 115.845 114.554 0.020 0.000 2.788 58 T HA -0.139 4.211 4.350 -0.000 0.000 0.268 58 T C 1.894 176.644 174.700 0.082 0.000 1.044 58 T CA 1.931 64.064 62.100 0.056 0.000 1.139 58 T CB -0.267 68.627 68.868 0.044 0.000 0.867 58 T HN 0.652 nan 8.240 nan 0.000 0.454 59 S N 1.681 117.418 115.700 0.062 0.000 2.474 59 S HA 0.062 4.532 4.470 -0.000 0.000 0.235 59 S C 2.441 177.137 174.600 0.161 0.000 0.997 59 S CA 0.597 58.844 58.200 0.078 0.000 0.949 59 S CB -0.417 62.803 63.200 0.033 0.000 0.766 59 S HN 0.599 nan 8.310 nan 0.000 0.517 60 A N 1.361 124.272 122.820 0.151 0.000 2.125 60 A HA 0.382 4.702 4.320 -0.000 0.000 0.219 60 A C 1.556 179.337 177.584 0.329 0.000 1.156 60 A CA 1.073 53.232 52.037 0.202 0.000 0.671 60 A CB -1.158 17.881 19.000 0.066 0.000 0.794 60 A HN 0.924 nan 8.150 nan 0.000 0.459 61 G N -1.133 107.871 108.800 0.341 0.000 2.593 61 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.237 61 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.237 61 G C -2.497 172.524 174.900 0.203 0.000 1.312 61 G CA -0.138 45.148 45.100 0.311 0.000 0.896 61 G HN 0.574 nan 8.290 nan 0.000 0.574 62 P HA 0.319 nan 4.420 nan 0.000 0.297 62 P C -0.324 176.781 177.300 -0.325 0.000 1.307 62 P CA -0.544 62.435 63.100 -0.201 0.000 0.773 62 P CB 0.428 31.997 31.700 -0.218 0.000 1.265 63 H N -0.674 118.057 119.070 -0.565 0.000 2.964 63 H HA 0.041 4.597 4.556 -0.000 0.000 0.328 63 H C 0.143 175.322 175.328 -0.248 0.000 1.030 63 H CA -0.505 55.276 56.048 -0.445 0.000 1.445 63 H CB -0.134 29.500 29.762 -0.212 0.000 1.449 63 H HN 0.355 nan 8.280 nan 0.000 0.581 64 F N 3.874 123.735 119.950 -0.147 0.000 2.539 64 F HA -0.128 4.399 4.527 -0.000 0.000 0.393 64 F C 0.322 176.015 175.800 -0.177 0.000 1.032 64 F CA -0.107 57.785 58.000 -0.179 0.000 1.120 64 F CB 0.079 39.008 39.000 -0.119 0.000 1.014 64 F HN 0.557 nan 8.300 nan 0.000 0.546 65 N N 8.432 126.914 118.700 -0.363 0.000 2.752 65 N HA 0.273 5.013 4.740 -0.000 0.000 0.260 65 N C -1.958 173.298 175.510 -0.424 0.000 1.562 65 N CA -1.735 51.035 53.050 -0.467 0.000 0.788 65 N CB 0.657 38.828 38.487 -0.526 0.000 1.192 65 N HN 0.250 nan 8.380 nan 0.000 0.503 66 P HA -0.050 nan 4.420 nan 0.000 0.226 66 P C 0.602 177.769 177.300 -0.221 0.000 1.153 66 P CA 0.761 63.637 63.100 -0.372 0.000 0.777 66 P CB 0.551 31.959 31.700 -0.487 0.000 0.794 67 L N -0.957 120.116 121.223 -0.250 0.000 2.667 67 L HA 0.178 4.518 4.340 -0.000 0.000 0.232 67 L C 0.366 177.188 176.870 -0.081 0.000 1.138 67 L CA -0.137 54.630 54.840 -0.123 0.000 0.921 67 L CB -0.503 41.488 42.059 -0.113 0.000 1.180 67 L HN -0.189 nan 8.230 nan 0.000 0.487 68 S N 1.144 116.784 115.700 -0.100 0.000 3.524 68 S HA -0.179 4.291 4.470 -0.000 0.000 0.377 68 S C 0.388 174.978 174.600 -0.017 0.000 0.949 68 S CA 0.725 58.888 58.200 -0.063 0.000 1.264 68 S CB -1.029 62.145 63.200 -0.043 0.000 0.918 68 S HN 0.500 nan 8.310 nan 0.000 0.517 69 R N 0.291 120.806 120.500 0.025 0.000 2.893 69 R HA 0.532 4.871 4.340 -0.000 0.000 0.245 69 R C 0.012 176.402 176.300 0.151 0.000 1.192 69 R CA -1.160 54.975 56.100 0.059 0.000 1.077 69 R CB 0.615 30.933 30.300 0.030 0.000 1.253 69 R HN 0.017 nan 8.270 nan 0.000 0.505 70 K N 0.955 121.395 120.400 0.066 0.000 2.107 70 K HA 0.112 4.432 4.320 -0.000 0.000 0.251 70 K C -0.039 176.451 176.600 -0.184 0.000 1.012 70 K CA -0.299 56.015 56.287 0.045 0.000 0.920 70 K CB 0.457 32.956 32.500 -0.001 0.000 1.033 70 K HN 0.497 nan 8.250 nan 0.000 0.478 71 H N -1.040 117.777 119.070 -0.421 0.000 2.679 71 H HA 0.416 4.972 4.556 -0.000 0.000 0.369 71 H C 0.291 175.425 175.328 -0.324 0.000 1.178 71 H CA 1.229 56.836 56.048 -0.735 0.000 1.419 71 H CB 0.672 30.182 29.762 -0.420 0.000 1.458 71 H HN 0.709 nan 8.280 nan 0.000 0.605 72 G N 0.584 108.762 108.800 -1.036 0.000 2.427 72 G HA2 0.441 4.401 3.960 -0.000 0.000 0.306 72 G HA3 0.441 4.401 3.960 -0.000 0.000 0.306 72 G C -0.653 173.931 174.900 -0.527 0.000 1.280 72 G CA -0.421 44.334 45.100 -0.575 0.000 0.837 72 G HN 0.870 nan 8.290 nan 0.000 0.482 73 G N -0.556 108.102 108.800 -0.237 0.000 2.477 73 G HA2 0.606 4.566 3.960 -0.000 0.000 0.304 73 G HA3 0.606 4.566 3.960 -0.000 0.000 0.304 73 G C -0.801 174.051 174.900 -0.079 0.000 1.175 73 G CA -0.809 44.219 45.100 -0.119 0.000 0.907 73 G HN 0.388 nan 8.290 nan 0.000 0.509 74 P HA -0.104 nan 4.420 nan 0.000 0.221 74 P C 0.986 178.287 177.300 0.001 0.000 1.145 74 P CA 1.155 64.259 63.100 0.008 0.000 0.795 74 P CB 0.340 32.069 31.700 0.049 0.000 0.775 75 K N -0.899 119.497 120.400 -0.008 0.000 2.400 75 K HA 0.051 4.370 4.320 -0.000 0.000 0.194 75 K C 0.396 176.985 176.600 -0.019 0.000 1.033 75 K CA 0.104 56.387 56.287 -0.006 0.000 1.021 75 K CB -0.059 32.439 32.500 -0.004 0.000 0.808 75 K HN 0.161 nan 8.250 nan 0.000 0.505 76 D N 1.008 121.384 120.400 -0.039 0.000 2.304 76 D HA -0.038 4.602 4.640 -0.000 0.000 0.250 76 D C 0.980 177.254 176.300 -0.043 0.000 1.107 76 D CA 0.103 54.074 54.000 -0.048 0.000 0.885 76 D CB 1.688 42.440 40.800 -0.080 0.000 1.192 76 D HN -0.002 nan 8.370 nan 0.000 0.436 77 E N 1.649 121.829 120.200 -0.032 0.000 2.031 77 E HA -0.218 4.132 4.350 -0.000 0.000 0.193 77 E C 0.215 176.794 176.600 -0.035 0.000 0.994 77 E CA 1.138 57.523 56.400 -0.024 0.000 0.800 77 E CB 0.054 29.744 29.700 -0.016 0.000 0.752 77 E HN 0.337 nan 8.360 nan 0.000 0.447 78 E N 0.646 120.818 120.200 -0.045 0.000 2.003 78 E HA 0.196 4.546 4.350 -0.000 0.000 0.279 78 E C -0.907 175.634 176.600 -0.098 0.000 1.132 78 E CA -0.160 56.207 56.400 -0.055 0.000 0.888 78 E CB -0.066 29.606 29.700 -0.047 0.000 1.056 78 E HN 0.279 nan 8.360 nan 0.000 0.399 79 R N 1.588 122.031 120.500 -0.095 0.000 2.728 79 R HA 0.399 4.739 4.340 -0.000 0.000 0.274 79 R C -1.075 175.192 176.300 -0.055 0.000 1.030 79 R CA -0.827 55.174 56.100 -0.166 0.000 0.876 79 R CB 0.364 30.562 30.300 -0.170 0.000 1.259 79 R HN 0.377 nan 8.270 nan 0.000 0.468 80 H N -0.109 118.927 119.070 -0.056 0.000 2.629 80 H HA 0.136 4.692 4.556 -0.000 0.000 0.357 80 H C 0.799 176.058 175.328 -0.116 0.000 1.121 80 H CA -0.556 55.447 56.048 -0.075 0.000 1.406 80 H CB 1.528 31.315 29.762 0.042 0.000 1.456 80 H HN 0.278 nan 8.280 nan 0.000 0.579 81 V N 2.712 122.549 119.914 -0.129 0.000 2.469 81 V HA -0.210 3.910 4.120 -0.000 0.000 0.251 81 V C 2.212 178.310 176.094 0.007 0.000 1.064 81 V CA 2.310 64.499 62.300 -0.185 0.000 1.066 81 V CB -0.595 30.902 31.823 -0.543 0.000 0.667 81 V HN 1.063 nan 8.190 nan 0.000 0.461 82 G N -0.775 108.076 108.800 0.085 0.000 3.026 82 G HA2 -0.034 3.926 3.960 -0.000 0.000 0.208 82 G HA3 -0.034 3.926 3.960 -0.000 0.000 0.208 82 G C 0.061 175.060 174.900 0.165 0.000 1.169 82 G CA -0.181 45.020 45.100 0.169 0.000 0.788 82 G HN 0.438 nan 8.290 nan 0.000 0.533 83 D N 0.903 121.400 120.400 0.162 0.000 2.359 83 D HA 0.184 4.823 4.640 -0.000 0.000 0.250 83 D C 0.896 177.289 176.300 0.154 0.000 1.264 83 D CA 0.079 54.194 54.000 0.192 0.000 0.911 83 D CB 1.311 42.130 40.800 0.031 0.000 1.056 83 D HN 0.111 nan 8.370 nan 0.000 0.499 84 L N 1.702 123.035 121.223 0.183 0.000 2.965 84 L HA 0.247 4.586 4.340 -0.000 0.000 0.254 84 L C 1.547 178.531 176.870 0.189 0.000 1.220 84 L CA -0.391 54.560 54.840 0.185 0.000 1.023 84 L CB -0.184 42.022 42.059 0.245 0.000 1.355 84 L HN 0.547 nan 8.230 nan 0.000 0.545 85 G N 1.290 110.178 108.800 0.147 0.000 2.583 85 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.292 85 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.292 85 G C -0.069 174.893 174.900 0.104 0.000 1.203 85 G CA -0.176 44.994 45.100 0.117 0.000 0.987 85 G HN 0.379 nan 8.290 nan 0.000 0.554 86 N N -0.086 118.658 118.700 0.073 0.000 2.265 86 N HA 0.611 5.351 4.740 -0.000 0.000 0.300 86 N C -0.111 175.384 175.510 -0.024 0.000 1.148 86 N CA 0.208 53.287 53.050 0.049 0.000 0.772 86 N CB 2.431 40.941 38.487 0.040 0.000 1.434 86 N HN 1.174 nan 8.380 nan 0.000 0.481 87 V N -1.601 118.274 119.914 -0.066 0.000 2.881 87 V HA 0.741 4.861 4.120 -0.000 0.000 0.316 87 V C -0.046 176.029 176.094 -0.033 0.000 1.070 87 V CA -0.487 61.717 62.300 -0.159 0.000 0.976 87 V CB 1.668 33.261 31.823 -0.383 0.000 1.038 87 V HN 0.575 nan 8.190 nan 0.000 0.446 88 T N 2.692 117.224 114.554 -0.037 0.000 2.809 88 T HA 0.766 5.116 4.350 -0.000 0.000 0.284 88 T C -0.024 174.688 174.700 0.020 0.000 0.992 88 T CA 0.047 62.155 62.100 0.013 0.000 0.957 88 T CB 1.247 70.111 68.868 -0.006 0.000 0.942 88 T HN 1.315 nan 8.240 nan 0.000 0.439 89 A N 3.452 126.320 122.820 0.079 0.000 2.309 89 A HA 0.632 4.952 4.320 -0.000 0.000 0.298 89 A C 0.346 177.953 177.584 0.038 0.000 1.165 89 A CA -0.870 51.197 52.037 0.050 0.000 0.821 89 A CB 0.234 19.282 19.000 0.080 0.000 1.102 89 A HN 0.866 nan 8.150 nan 0.000 0.500 90 D N 1.329 121.738 120.400 0.015 0.000 2.414 90 D HA 0.038 4.678 4.640 -0.000 0.000 0.259 90 D C 1.060 177.370 176.300 0.016 0.000 1.269 90 D CA -0.392 53.615 54.000 0.012 0.000 1.028 90 D CB 0.387 41.189 40.800 0.003 0.000 1.093 90 D HN 0.510 nan 8.370 nan 0.000 0.545 91 K N -0.926 119.481 120.400 0.012 0.000 2.228 91 K HA -0.205 4.115 4.320 -0.000 0.000 0.205 91 K C 0.153 176.760 176.600 0.012 0.000 1.045 91 K CA 1.541 57.836 56.287 0.012 0.000 0.931 91 K CB -0.103 32.402 32.500 0.008 0.000 0.727 91 K HN 0.337 nan 8.250 nan 0.000 0.458 92 D N -0.778 119.626 120.400 0.008 0.000 2.342 92 D HA 0.105 4.744 4.640 -0.000 0.000 0.221 92 D C 0.654 176.956 176.300 0.003 0.000 1.101 92 D CA 0.770 54.773 54.000 0.005 0.000 0.837 92 D CB 0.622 41.422 40.800 0.001 0.000 0.938 92 D HN 0.481 nan 8.370 nan 0.000 0.508 93 G N 0.340 109.145 108.800 0.008 0.000 2.143 93 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.248 93 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.248 93 G C 0.263 175.152 174.900 -0.019 0.000 0.991 93 G CA 0.195 45.296 45.100 0.002 0.000 0.689 93 G HN 0.291 nan 8.290 nan 0.000 0.522 94 V N 0.474 120.379 119.914 -0.015 0.000 2.398 94 V HA 0.793 4.912 4.120 -0.000 0.000 0.286 94 V C 0.509 176.586 176.094 -0.030 0.000 1.026 94 V CA -0.213 62.071 62.300 -0.026 0.000 0.868 94 V CB 1.667 33.479 31.823 -0.019 0.000 0.982 94 V HN 1.147 nan 8.190 nan 0.000 0.443 95 A N 3.413 126.202 122.820 -0.052 0.000 2.273 95 A HA 0.533 4.853 4.320 -0.000 0.000 0.315 95 A C -0.330 177.209 177.584 -0.076 0.000 1.256 95 A CA -0.511 51.487 52.037 -0.065 0.000 0.851 95 A CB 0.583 19.525 19.000 -0.097 0.000 1.172 95 A HN 0.801 nan 8.150 nan 0.000 0.508 96 D N 3.441 123.806 120.400 -0.057 0.000 2.316 96 D HA 0.323 4.963 4.640 -0.000 0.000 0.245 96 D C -0.688 175.571 176.300 -0.067 0.000 1.171 96 D CA 0.119 54.093 54.000 -0.042 0.000 0.856 96 D CB 1.205 41.994 40.800 -0.018 0.000 1.090 96 D HN 0.171 nan 8.370 nan 0.000 0.476 97 V N 3.219 123.084 119.914 -0.083 0.000 2.407 97 V HA 0.350 4.470 4.120 -0.000 0.000 0.278 97 V C 0.368 176.459 176.094 -0.005 0.000 1.037 97 V CA -0.429 61.796 62.300 -0.125 0.000 0.900 97 V CB 1.335 33.007 31.823 -0.251 0.000 0.983 97 V HN 0.575 nan 8.190 nan 0.000 0.459 98 S N 5.841 121.537 115.700 -0.007 0.000 2.673 98 S HA 0.687 5.157 4.470 -0.000 0.000 0.256 98 S C -1.021 173.601 174.600 0.035 0.000 1.141 98 S CA -0.387 57.846 58.200 0.056 0.000 1.109 98 S CB 0.231 63.450 63.200 0.030 0.000 1.101 98 S HN 0.558 nan 8.310 nan 0.000 0.471 99 I N 2.614 123.226 120.570 0.070 0.000 2.828 99 I HA 0.561 4.731 4.170 -0.000 0.000 0.302 99 I C -0.651 175.522 176.117 0.094 0.000 1.101 99 I CA -0.826 60.518 61.300 0.074 0.000 1.031 99 I CB 2.469 40.529 38.000 0.100 0.000 1.231 99 I HN 0.451 nan 8.210 nan 0.000 0.427 100 E N 3.619 123.868 120.200 0.081 0.000 2.241 100 E HA 0.343 4.693 4.350 -0.000 0.000 0.263 100 E C -1.761 174.892 176.600 0.088 0.000 0.882 100 E CA -0.390 56.060 56.400 0.083 0.000 0.769 100 E CB 1.466 31.198 29.700 0.054 0.000 1.185 100 E HN 0.491 nan 8.360 nan 0.000 0.415 101 D N 2.141 122.606 120.400 0.109 0.000 2.879 101 D HA 0.177 4.817 4.640 -0.000 0.000 0.236 101 D C -0.218 176.144 176.300 0.104 0.000 1.171 101 D CA -0.298 53.766 54.000 0.106 0.000 0.868 101 D CB 1.740 42.619 40.800 0.132 0.000 1.598 101 D HN 0.460 nan 8.370 nan 0.000 0.497 102 S N 1.252 117.003 115.700 0.086 0.000 2.539 102 S HA 0.094 4.564 4.470 -0.000 0.000 0.221 102 S C 1.311 175.966 174.600 0.091 0.000 0.987 102 S CA -0.107 58.142 58.200 0.081 0.000 0.929 102 S CB 0.538 63.774 63.200 0.060 0.000 0.832 102 S HN 0.272 nan 8.310 nan 0.000 0.492 103 V N 2.399 122.372 119.914 0.097 0.000 2.575 103 V HA 0.280 4.400 4.120 -0.000 0.000 0.242 103 V C 1.332 177.511 176.094 0.143 0.000 1.045 103 V CA 0.598 62.962 62.300 0.106 0.000 1.065 103 V CB -0.387 31.473 31.823 0.063 0.000 0.717 103 V HN 0.698 nan 8.190 nan 0.000 0.467 104 I N -1.365 119.290 120.570 0.142 0.000 2.945 104 I HA 0.564 4.734 4.170 -0.000 0.000 0.292 104 I C 0.089 176.310 176.117 0.174 0.000 1.093 104 I CA 0.339 61.743 61.300 0.173 0.000 1.336 104 I CB 1.138 39.250 38.000 0.186 0.000 1.435 104 I HN 0.121 nan 8.210 nan 0.000 0.593 105 S N 2.450 118.254 115.700 0.172 0.000 2.596 105 S HA 0.532 5.002 4.470 -0.000 0.000 0.270 105 S C -0.326 174.327 174.600 0.089 0.000 1.155 105 S CA -0.862 57.418 58.200 0.133 0.000 0.827 105 S CB 1.592 64.869 63.200 0.129 0.000 1.130 105 S HN 0.702 nan 8.310 nan 0.000 0.467 106 L N 2.579 123.840 121.223 0.064 0.000 2.872 106 L HA 0.406 4.746 4.340 -0.000 0.000 0.245 106 L C -0.065 176.816 176.870 0.018 0.000 1.211 106 L CA -0.112 54.739 54.840 0.018 0.000 1.013 106 L CB -0.000 42.076 42.059 0.029 0.000 1.326 106 L HN 0.693 nan 8.230 nan 0.000 0.525 107 S N -1.730 113.993 115.700 0.038 0.000 2.558 107 S HA 0.774 5.244 4.470 -0.000 0.000 0.277 107 S C -0.271 174.354 174.600 0.041 0.000 1.143 107 S CA -0.176 58.042 58.200 0.030 0.000 0.865 107 S CB 2.080 65.294 63.200 0.024 0.000 1.102 107 S HN 0.395 nan 8.310 nan 0.000 0.454 108 G N 1.888 110.709 108.800 0.034 0.000 2.660 108 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.247 108 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.247 108 G C -0.231 174.717 174.900 0.081 0.000 1.328 108 G CA 0.304 45.424 45.100 0.033 0.000 0.884 108 G HN 0.779 nan 8.290 nan 0.000 0.531 109 D N -0.223 120.224 120.400 0.078 0.000 2.263 109 D HA -0.016 4.624 4.640 -0.000 0.000 0.208 109 D C 1.603 178.166 176.300 0.438 0.000 0.971 109 D CA 1.577 55.692 54.000 0.192 0.000 0.867 109 D CB -0.178 40.705 40.800 0.138 0.000 0.929 109 D HN 0.650 nan 8.370 nan 0.000 0.492 110 H N -0.866 118.302 119.070 0.164 0.000 2.505 110 H HA 0.223 4.778 4.556 -0.000 0.000 0.286 110 H C 0.356 175.869 175.328 0.308 0.000 1.072 110 H CA -0.488 55.706 56.048 0.243 0.000 1.141 110 H CB 0.605 30.422 29.762 0.091 0.000 1.550 110 H HN -0.113 nan 8.280 nan 0.000 0.547 111 S N 1.676 117.553 115.700 0.293 0.000 2.549 111 S HA 0.047 4.517 4.470 -0.000 0.000 0.283 111 S C 1.385 175.980 174.600 -0.008 0.000 1.320 111 S CA -0.612 57.657 58.200 0.116 0.000 1.058 111 S CB 0.254 63.477 63.200 0.037 0.000 0.882 111 S HN 0.536 nan 8.310 nan 0.000 0.498 112 I N 2.981 123.506 120.570 -0.076 0.000 3.883 112 I HA 0.375 4.545 4.170 -0.000 0.000 0.326 112 I C -0.183 175.768 176.117 -0.276 0.000 1.283 112 I CA -0.524 60.641 61.300 -0.225 0.000 1.161 112 I CB 0.005 37.896 38.000 -0.182 0.000 1.012 112 I HN 0.375 nan 8.210 nan 0.000 0.421 113 I N 3.833 124.277 120.570 -0.210 0.000 2.668 113 I HA 0.099 4.269 4.170 -0.000 0.000 0.285 113 I C 1.542 177.556 176.117 -0.171 0.000 1.168 113 I CA 1.365 62.553 61.300 -0.187 0.000 1.424 113 I CB -0.263 37.666 38.000 -0.117 0.000 1.377 113 I HN 0.620 nan 8.210 nan 0.000 0.560 114 G N 6.174 114.880 108.800 -0.157 0.000 2.176 114 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.253 114 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.253 114 G C 0.642 175.463 174.900 -0.131 0.000 0.979 114 G CA -0.111 44.917 45.100 -0.120 0.000 0.641 114 G HN 0.580 nan 8.290 nan 0.000 0.530 115 R N -0.522 119.863 120.500 -0.191 0.000 2.730 115 R HA 0.717 5.057 4.340 -0.000 0.000 0.228 115 R C -0.373 175.846 176.300 -0.134 0.000 1.312 115 R CA -0.189 55.796 56.100 -0.191 0.000 1.093 115 R CB 0.550 30.648 30.300 -0.337 0.000 1.583 115 R HN 0.129 nan 8.270 nan 0.000 0.535 116 T N 1.435 115.933 114.554 -0.093 0.000 2.829 116 T HA 0.345 4.695 4.350 -0.000 0.000 0.280 116 T C -1.077 173.573 174.700 -0.084 0.000 0.999 116 T CA -0.626 61.429 62.100 -0.076 0.000 0.983 116 T CB 1.336 70.173 68.868 -0.052 0.000 0.968 116 T HN 0.154 nan 8.240 nan 0.000 0.446 117 L N 4.653 125.813 121.223 -0.105 0.000 2.289 117 L HA 0.740 5.080 4.340 -0.000 0.000 0.285 117 L C -1.046 175.711 176.870 -0.189 0.000 1.049 117 L CA -0.248 54.506 54.840 -0.144 0.000 0.804 117 L CB 0.887 42.899 42.059 -0.079 0.000 1.195 117 L HN 0.448 nan 8.230 nan 0.000 0.428 118 V N 5.388 125.153 119.914 -0.248 0.000 2.735 118 V HA 0.536 4.656 4.120 -0.000 0.000 0.310 118 V C -0.756 175.255 176.094 -0.138 0.000 1.061 118 V CA -0.811 61.330 62.300 -0.266 0.000 0.913 118 V CB 2.025 33.532 31.823 -0.528 0.000 1.005 118 V HN 0.553 nan 8.190 nan 0.000 0.428 119 V N 4.447 124.317 119.914 -0.074 0.000 2.448 119 V HA 0.556 4.675 4.120 -0.000 0.000 0.295 119 V C -0.291 175.793 176.094 -0.017 0.000 1.025 119 V CA -0.225 62.140 62.300 0.108 0.000 0.859 119 V CB 1.200 33.107 31.823 0.141 0.000 0.988 119 V HN 0.917 nan 8.190 nan 0.000 0.431 120 H N 3.637 122.818 119.070 0.186 0.000 2.495 120 H HA 0.260 4.815 4.556 -0.000 0.000 0.350 120 H C 0.770 176.264 175.328 0.276 0.000 1.202 120 H CA 0.240 56.414 56.048 0.211 0.000 1.322 120 H CB 1.798 31.715 29.762 0.259 0.000 1.544 120 H HN 0.836 nan 8.280 nan 0.000 0.565 121 E N 1.149 121.566 120.200 0.362 0.000 2.077 121 E HA -0.112 4.238 4.350 -0.000 0.000 0.193 121 E C -0.291 176.467 176.600 0.263 0.000 0.989 121 E CA 1.235 57.812 56.400 0.294 0.000 0.800 121 E CB 0.381 30.198 29.700 0.195 0.000 0.746 121 E HN 0.439 nan 8.360 nan 0.000 0.452 122 K N -0.905 119.611 120.400 0.192 0.000 2.349 122 K HA 0.573 4.893 4.320 -0.000 0.000 0.243 122 K C -0.920 175.695 176.600 0.025 0.000 1.058 122 K CA -0.630 55.679 56.287 0.037 0.000 0.871 122 K CB 1.526 34.051 32.500 0.041 0.000 1.337 122 K HN 0.025 nan 8.250 nan 0.000 0.469 123 A N 1.026 123.826 122.820 -0.033 0.000 2.445 123 A HA 0.063 4.383 4.320 -0.000 0.000 0.242 123 A C -0.485 177.136 177.584 0.061 0.000 1.075 123 A CA 0.118 52.155 52.037 -0.001 0.000 0.777 123 A CB 0.081 19.067 19.000 -0.024 0.000 1.013 123 A HN 0.638 nan 8.150 nan 0.000 0.493 124 D N 1.018 121.481 120.400 0.105 0.000 2.280 124 D HA 0.199 4.839 4.640 -0.000 0.000 0.243 124 D C 0.287 176.667 176.300 0.134 0.000 1.129 124 D CA -0.352 53.753 54.000 0.174 0.000 0.848 124 D CB 1.049 42.031 40.800 0.305 0.000 1.107 124 D HN 0.504 nan 8.370 nan 0.000 0.471 125 D N 4.099 124.569 120.400 0.116 0.000 2.371 125 D HA -0.099 4.540 4.640 -0.000 0.000 0.234 125 D C 1.239 177.587 176.300 0.080 0.000 1.049 125 D CA -0.017 54.030 54.000 0.078 0.000 0.907 125 D CB -0.526 40.308 40.800 0.056 0.000 0.891 125 D HN 0.581 nan 8.370 nan 0.000 0.531 126 L N -1.730 119.564 121.223 0.120 0.000 4.367 126 L HA -0.258 4.082 4.340 -0.000 0.000 0.424 126 L C 1.388 178.236 176.870 -0.038 0.000 1.152 126 L CA 0.322 55.172 54.840 0.018 0.000 0.974 126 L CB -2.137 39.919 42.059 -0.005 0.000 2.012 126 L HN 0.458 nan 8.230 nan 0.000 0.922 127 G N -0.821 108.030 108.800 0.086 0.000 2.176 127 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.253 127 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.253 127 G C 0.363 175.276 174.900 0.020 0.000 0.979 127 G CA 0.538 45.672 45.100 0.057 0.000 0.641 127 G HN 0.389 nan 8.290 nan 0.000 0.530 128 K N 0.580 120.992 120.400 0.020 0.000 2.576 128 K HA 0.461 4.781 4.320 -0.000 0.000 0.209 128 K C 2.001 178.609 176.600 0.014 0.000 1.049 128 K CA 0.573 56.865 56.287 0.009 0.000 1.140 128 K CB 0.306 32.807 32.500 0.002 0.000 0.871 128 K HN 0.285 nan 8.250 nan 0.000 0.479 129 G N 0.147 108.960 108.800 0.022 0.000 2.484 129 G HA2 0.003 3.963 3.960 -0.000 0.000 0.218 129 G HA3 0.003 3.963 3.960 -0.000 0.000 0.218 129 G C 1.042 175.948 174.900 0.009 0.000 1.130 129 G CA 0.485 45.595 45.100 0.017 0.000 0.784 129 G HN 0.452 nan 8.290 nan 0.000 0.543 130 G N -0.438 108.366 108.800 0.007 0.000 2.132 130 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.234 130 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.234 130 G C -0.016 174.885 174.900 0.001 0.000 0.989 130 G CA 0.527 45.628 45.100 0.003 0.000 0.676 130 G HN 1.193 nan 8.290 nan 0.000 0.522 131 N N -1.635 117.065 118.700 0.001 0.000 2.774 131 N HA 0.513 5.253 4.740 -0.000 0.000 0.264 131 N C 0.572 176.079 175.510 -0.005 0.000 1.415 131 N CA -0.244 52.805 53.050 -0.002 0.000 0.815 131 N CB 0.610 39.095 38.487 -0.003 0.000 1.514 131 N HN 0.042 nan 8.380 nan 0.000 0.523 132 E N -0.293 119.902 120.200 -0.008 0.000 2.051 132 E HA -0.291 4.059 4.350 -0.000 0.000 0.192 132 E C 0.985 177.572 176.600 -0.022 0.000 0.991 132 E CA 1.388 57.781 56.400 -0.012 0.000 0.799 132 E CB 0.019 29.711 29.700 -0.013 0.000 0.748 132 E HN 0.664 nan 8.360 nan 0.000 0.449 133 E N 0.557 120.740 120.200 -0.028 0.000 2.097 133 E HA -0.210 4.139 4.350 -0.000 0.000 0.196 133 E C 1.991 178.555 176.600 -0.061 0.000 1.000 133 E CA 1.639 58.010 56.400 -0.048 0.000 0.804 133 E CB -0.562 29.115 29.700 -0.038 0.000 0.740 133 E HN 0.179 nan 8.360 nan 0.000 0.454 134 S N -1.054 114.630 115.700 -0.027 0.000 2.383 134 S HA -0.179 4.291 4.470 -0.000 0.000 0.229 134 S C 1.926 176.545 174.600 0.030 0.000 1.030 134 S CA 2.112 60.313 58.200 0.001 0.000 1.002 134 S CB -0.797 62.416 63.200 0.023 0.000 0.829 134 S HN 0.611 nan 8.310 nan 0.000 0.467 135 T N -1.910 112.653 114.554 0.014 0.000 3.160 135 T HA 0.220 4.570 4.350 -0.000 0.000 0.257 135 T C 1.390 176.110 174.700 0.035 0.000 1.147 135 T CA 0.429 62.550 62.100 0.035 0.000 1.064 135 T CB -0.044 68.834 68.868 0.016 0.000 0.949 135 T HN 0.413 nan 8.240 nan 0.000 0.526 136 K N 0.682 121.048 120.400 -0.056 0.000 2.312 136 K HA 0.120 4.440 4.320 -0.000 0.000 0.206 136 K C 2.240 178.596 176.600 -0.407 0.000 1.121 136 K CA 1.129 57.341 56.287 -0.124 0.000 0.923 136 K CB 0.433 32.853 32.500 -0.134 0.000 1.162 136 K HN 0.437 nan 8.250 nan 0.000 0.478 137 T N -3.472 110.790 114.554 -0.487 0.000 2.975 137 T HA 0.224 4.574 4.350 -0.000 0.000 0.261 137 T C 1.223 175.533 174.700 -0.651 0.000 0.984 137 T CA 0.500 62.191 62.100 -0.680 0.000 0.911 137 T CB 1.060 69.696 68.868 -0.388 0.000 1.127 137 T HN 0.318 nan 8.240 nan 0.000 0.514 138 G N 2.650 111.200 108.800 -0.418 0.000 2.148 138 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.254 138 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.254 138 G C 0.340 175.226 174.900 -0.023 0.000 0.981 138 G CA 0.038 45.107 45.100 -0.052 0.000 0.670 138 G HN 0.642 nan 8.290 nan 0.000 0.528 139 N N -2.035 116.618 118.700 -0.078 0.000 2.735 139 N HA -0.270 4.469 4.740 -0.000 0.000 0.248 139 N C 1.403 176.905 175.510 -0.013 0.000 1.083 139 N CA 1.416 54.446 53.050 -0.035 0.000 0.703 139 N CB -1.325 37.158 38.487 -0.006 0.000 1.005 139 N HN 1.552 nan 8.380 nan 0.000 0.550 140 A N -0.165 122.623 122.820 -0.053 0.000 2.206 140 A HA 0.404 4.724 4.320 -0.000 0.000 0.211 140 A C 1.568 179.199 177.584 0.079 0.000 1.158 140 A CA 1.675 53.700 52.037 -0.020 0.000 0.761 140 A CB -0.176 18.718 19.000 -0.176 0.000 0.801 140 A HN 1.224 nan 8.150 nan 0.000 0.473 141 G N -0.529 108.319 108.800 0.081 0.000 2.593 141 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.237 141 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.237 141 G C 0.384 175.461 174.900 0.294 0.000 1.312 141 G CA 0.280 45.474 45.100 0.156 0.000 0.896 141 G HN 1.709 nan 8.290 nan 0.000 0.574 142 S N -0.456 115.383 115.700 0.232 0.000 2.606 142 S HA 0.527 4.996 4.470 -0.000 0.000 0.257 142 S C 0.477 175.196 174.600 0.198 0.000 1.327 142 S CA 0.563 58.885 58.200 0.203 0.000 0.984 142 S CB 0.749 64.017 63.200 0.113 0.000 0.941 142 S HN 0.862 nan 8.310 nan 0.000 0.576 143 R N 1.020 121.540 120.500 0.034 0.000 2.247 143 R HA 0.370 4.710 4.340 -0.000 0.000 0.329 143 R C 0.523 176.772 176.300 -0.085 0.000 1.014 143 R CA -0.325 55.677 56.100 -0.164 0.000 0.907 143 R CB 0.419 30.602 30.300 -0.196 0.000 1.146 143 R HN 0.596 nan 8.270 nan 0.000 0.499 144 L N 1.264 122.446 121.223 -0.067 0.000 2.056 144 L HA 0.048 4.388 4.340 -0.000 0.000 0.207 144 L C 0.952 177.787 176.870 -0.057 0.000 1.078 144 L CA 1.044 55.861 54.840 -0.038 0.000 0.749 144 L CB -0.111 41.930 42.059 -0.030 0.000 0.901 144 L HN 0.599 nan 8.230 nan 0.000 0.433 145 A N -1.465 121.306 122.820 -0.082 0.000 2.612 145 A HA 0.625 4.945 4.320 -0.000 0.000 0.293 145 A C -1.161 176.367 177.584 -0.094 0.000 1.075 145 A CA -0.483 51.511 52.037 -0.071 0.000 0.680 145 A CB 1.306 20.277 19.000 -0.049 0.000 1.279 145 A HN 0.262 nan 8.150 nan 0.000 0.411 146 c N -1.110 117.442 118.600 -0.081 0.000 3.321 146 c HA 1.049 5.619 4.570 -0.000 0.000 0.329 146 c C 0.027 174.081 174.090 -0.060 0.000 1.394 146 c CA -0.131 56.140 56.329 -0.096 0.000 1.291 146 c CB 1.208 43.634 42.510 -0.140 0.000 1.606 146 c HN 2.445 nan 8.230 nan 0.000 0.463 147 G N 0.023 108.789 108.800 -0.058 0.000 2.732 147 G HA2 0.600 4.560 3.960 -0.000 0.000 0.296 147 G HA3 0.600 4.560 3.960 -0.000 0.000 0.296 147 G C -1.526 173.346 174.900 -0.047 0.000 1.448 147 G CA -0.468 44.609 45.100 -0.039 0.000 0.911 147 G HN 1.239 nan 8.290 nan 0.000 0.528 148 V N 1.968 121.854 119.914 -0.046 0.000 2.614 148 V HA 0.229 4.349 4.120 -0.000 0.000 0.291 148 V C 0.689 176.737 176.094 -0.077 0.000 1.049 148 V CA -0.208 62.054 62.300 -0.062 0.000 1.038 148 V CB 1.235 33.028 31.823 -0.050 0.000 0.980 148 V HN 0.550 nan 8.190 nan 0.000 0.481 149 I N 4.737 125.228 120.570 -0.132 0.000 2.347 149 I HA 0.317 4.487 4.170 -0.000 0.000 0.294 149 I C 1.051 177.073 176.117 -0.158 0.000 1.090 149 I CA 0.472 61.653 61.300 -0.199 0.000 1.314 149 I CB 0.291 38.051 38.000 -0.401 0.000 1.423 149 I HN 0.733 nan 8.210 nan 0.000 0.503 150 G N 6.688 115.430 108.800 -0.098 0.000 2.437 150 G HA2 0.624 4.584 3.960 -0.000 0.000 0.319 150 G HA3 0.624 4.584 3.960 -0.000 0.000 0.319 150 G C -0.209 174.656 174.900 -0.058 0.000 1.158 150 G CA -0.786 44.272 45.100 -0.069 0.000 0.899 150 G HN 0.483 nan 8.290 nan 0.000 0.502 151 I N 1.162 121.705 120.570 -0.044 0.000 2.618 151 I HA 0.288 4.458 4.170 -0.000 0.000 0.284 151 I C 0.926 177.040 176.117 -0.005 0.000 1.146 151 I CA 0.141 61.426 61.300 -0.025 0.000 1.425 151 I CB 0.940 38.929 38.000 -0.019 0.000 1.383 151 I HN 0.479 nan 8.210 nan 0.000 0.562 152 A N 6.302 129.129 122.820 0.013 0.000 2.330 152 A HA 0.459 4.779 4.320 -0.000 0.000 0.329 152 A C -0.274 177.330 177.584 0.033 0.000 1.135 152 A CA -0.585 51.467 52.037 0.024 0.000 0.817 152 A CB 1.349 20.370 19.000 0.036 0.000 1.269 152 A HN 0.737 nan 8.150 nan 0.000 0.469 153 Q N 0.000 119.820 119.800 0.033 0.000 2.315 153 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 153 Q CA 0.000 55.824 55.803 0.035 0.000 1.022 153 Q CB 0.000 28.756 28.738 0.030 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481