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 1gf6_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR TLKRLGMDGY RGISLANWMc LAKWESGYNT RATNYNAGDR DATA SEQUENCE STDYGIFQIN SRYWcNDGKT PGAVNAcHLS cSALLQDNIA DAVAcAKRTV DATA SEQUENCE RDPQGIRAWV AWRNRcQNRD VRQYVQGcGV 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.604 176.600 0.007 0.000 0.988 1 K CA 0.000 56.248 56.287 -0.065 0.000 0.838 1 K CB 0.000 32.386 32.500 -0.190 0.000 1.064 2 V N 5.005 124.910 119.914 -0.015 0.000 2.313 2 V HA 0.419 4.542 4.120 0.004 0.000 0.278 2 V C -0.253 175.886 176.094 0.075 0.000 1.017 2 V CA -0.635 61.718 62.300 0.087 0.000 0.823 2 V CB 0.346 32.205 31.823 0.060 0.000 1.010 2 V HN 0.575 nan 8.190 nan 0.000 0.443 3 F N 2.265 122.225 119.950 0.017 0.000 2.450 3 F HA 0.259 4.788 4.527 0.003 0.000 0.339 3 F C 1.261 177.040 175.800 -0.034 0.000 1.146 3 F CA 0.080 58.053 58.000 -0.045 0.000 1.267 3 F CB 0.670 39.584 39.000 -0.143 0.000 1.178 3 F HN 0.443 nan 8.300 nan 0.000 0.585 4 E N 1.467 121.736 120.200 0.116 0.000 2.283 4 E HA 0.174 4.527 4.350 0.004 0.000 0.271 4 E C 0.859 177.425 176.600 -0.056 0.000 1.031 4 E CA -0.650 55.783 56.400 0.055 0.000 0.868 4 E CB 1.458 31.172 29.700 0.024 0.000 1.094 4 E HN 0.576 nan 8.360 nan 0.000 0.401 5 R N 1.359 121.806 120.500 -0.087 0.000 2.154 5 R HA -0.238 4.105 4.340 0.004 0.000 0.236 5 R C 1.902 178.105 176.300 -0.161 0.000 1.121 5 R CA 2.568 58.536 56.100 -0.220 0.000 0.915 5 R CB -0.589 29.718 30.300 0.012 0.000 0.856 5 R HN 0.660 nan 8.270 nan 0.000 0.431 6 c N 0.631 119.200 118.600 -0.052 0.000 2.419 6 c HA -0.051 4.522 4.570 0.004 0.000 0.281 6 c C 2.568 176.648 174.090 -0.018 0.000 1.336 6 c CA 0.838 57.152 56.329 -0.026 0.000 1.770 6 c CB -0.987 41.522 42.510 -0.002 0.000 1.929 6 c HN 0.670 nan 8.230 nan 0.000 0.509 7 E N 0.611 120.813 120.200 0.004 0.000 2.051 7 E HA -0.238 4.115 4.350 0.004 0.000 0.192 7 E C 2.067 178.732 176.600 0.108 0.000 0.991 7 E CA 1.175 57.616 56.400 0.069 0.000 0.799 7 E CB -0.190 29.567 29.700 0.095 0.000 0.748 7 E HN 0.519 nan 8.360 nan 0.000 0.449 8 L N 0.932 122.166 121.223 0.019 0.000 2.056 8 L HA -0.050 4.293 4.340 0.004 0.000 0.207 8 L C 2.320 179.064 176.870 -0.211 0.000 1.078 8 L CA 2.120 56.805 54.840 -0.259 0.000 0.749 8 L CB -0.748 40.944 42.059 -0.612 0.000 0.901 8 L HN 0.177 nan 8.230 nan 0.000 0.433 9 A N -0.290 122.445 122.820 -0.142 0.000 1.917 9 A HA -0.258 4.065 4.320 0.004 0.000 0.219 9 A C 2.447 180.008 177.584 -0.038 0.000 1.182 9 A CA 2.085 54.082 52.037 -0.066 0.000 0.633 9 A CB -0.582 18.406 19.000 -0.020 0.000 0.819 9 A HN 0.526 nan 8.150 nan 0.000 0.448 10 R N -1.302 119.184 120.500 -0.023 0.000 2.090 10 R HA -0.047 4.295 4.340 0.004 0.000 0.228 10 R C 2.248 178.540 176.300 -0.013 0.000 1.110 10 R CA 1.574 57.670 56.100 -0.007 0.000 0.973 10 R CB -0.576 29.728 30.300 0.007 0.000 0.869 10 R HN 0.539 nan 8.270 nan 0.000 0.440 11 T N 1.665 116.209 114.554 -0.016 0.000 2.746 11 T HA -0.084 4.268 4.350 0.004 0.000 0.267 11 T C 1.868 176.520 174.700 -0.080 0.000 1.039 11 T CA 1.000 63.090 62.100 -0.016 0.000 1.142 11 T CB -0.104 68.786 68.868 0.037 0.000 0.866 11 T HN 0.122 nan 8.240 nan 0.000 0.444 12 L N 0.528 121.674 121.223 -0.127 0.000 2.056 12 L HA -0.061 4.281 4.340 0.004 0.000 0.207 12 L C 2.722 179.530 176.870 -0.103 0.000 1.078 12 L CA 1.296 56.047 54.840 -0.148 0.000 0.749 12 L CB -0.417 41.554 42.059 -0.147 0.000 0.901 12 L HN 0.206 nan 8.230 nan 0.000 0.433 13 K N 0.270 120.639 120.400 -0.051 0.000 2.097 13 K HA -0.162 4.160 4.320 0.004 0.000 0.206 13 K C 2.242 178.828 176.600 -0.023 0.000 1.049 13 K CA 1.198 57.474 56.287 -0.019 0.000 0.933 13 K CB 0.068 32.571 32.500 0.005 0.000 0.717 13 K HN 0.197 nan 8.250 nan 0.000 0.442 14 R N 0.140 120.623 120.500 -0.027 0.000 2.189 14 R HA -0.012 4.330 4.340 0.004 0.000 0.223 14 R C 1.747 178.026 176.300 -0.036 0.000 1.092 14 R CA 0.686 56.773 56.100 -0.021 0.000 0.989 14 R CB -0.017 30.276 30.300 -0.012 0.000 0.876 14 R HN 0.228 nan 8.270 nan 0.000 0.457 15 L N -0.216 120.968 121.223 -0.065 0.000 2.612 15 L HA 0.181 4.524 4.340 0.004 0.000 0.230 15 L C 0.845 177.646 176.870 -0.114 0.000 1.140 15 L CA 0.178 54.963 54.840 -0.093 0.000 0.896 15 L CB 0.348 42.333 42.059 -0.124 0.000 1.065 15 L HN 0.372 nan 8.230 nan 0.000 0.447 16 G N -0.408 108.348 108.800 -0.074 0.000 2.160 16 G HA2 -0.279 3.684 3.960 0.004 0.000 0.244 16 G HA3 -0.279 3.684 3.960 0.004 0.000 0.244 16 G C 0.773 175.649 174.900 -0.040 0.000 1.022 16 G CA 0.194 45.272 45.100 -0.036 0.000 0.741 16 G HN 0.155 nan 8.290 nan 0.000 0.508 17 M N 0.082 119.613 119.600 -0.114 0.000 2.514 17 M HA 0.131 4.614 4.480 0.004 0.000 0.258 17 M C 0.838 177.232 176.300 0.156 0.000 1.119 17 M CA 0.239 55.440 55.300 -0.164 0.000 1.111 17 M CB -0.380 31.893 32.600 -0.544 0.000 1.390 17 M HN 0.241 nan 8.290 nan 0.000 0.475 18 D N 1.253 121.733 120.400 0.133 0.000 2.349 18 D HA 0.286 4.928 4.640 0.004 0.000 0.266 18 D C 1.155 177.568 176.300 0.188 0.000 1.293 18 D CA 1.105 55.213 54.000 0.179 0.000 0.926 18 D CB 0.151 41.017 40.800 0.109 0.000 1.090 18 D HN 0.574 nan 8.370 nan 0.000 0.502 19 G N 3.741 112.675 108.800 0.222 0.000 2.159 19 G HA2 -0.335 3.628 3.960 0.004 0.000 0.256 19 G HA3 -0.335 3.628 3.960 0.004 0.000 0.256 19 G C 0.288 175.285 174.900 0.162 0.000 0.977 19 G CA 0.154 45.343 45.100 0.147 0.000 0.652 19 G HN 0.598 nan 8.290 nan 0.000 0.531 20 Y N 2.505 122.915 120.300 0.184 0.000 2.650 20 Y HA 0.340 4.893 4.550 0.004 0.000 0.331 20 Y C 1.484 177.465 175.900 0.135 0.000 1.165 20 Y CA 0.406 58.602 58.100 0.161 0.000 1.473 20 Y CB 0.327 38.903 38.460 0.194 0.000 1.224 20 Y HN 0.354 nan 8.280 nan 0.000 0.533 21 R N 4.172 124.390 120.500 -0.469 0.000 3.416 21 R HA -0.212 4.131 4.340 0.004 0.000 0.263 21 R C 1.022 177.239 176.300 -0.140 0.000 1.053 21 R CA 0.963 56.871 56.100 -0.320 0.000 0.705 21 R CB -2.237 27.873 30.300 -0.318 0.000 1.124 21 R HN 1.425 nan 8.270 nan 0.000 0.444 22 G N -0.569 108.178 108.800 -0.088 0.000 2.162 22 G HA2 -0.332 3.631 3.960 0.004 0.000 0.260 22 G HA3 -0.332 3.631 3.960 0.004 0.000 0.260 22 G C 0.285 175.147 174.900 -0.064 0.000 0.976 22 G CA 0.417 45.481 45.100 -0.059 0.000 0.655 22 G HN 0.444 nan 8.290 nan 0.000 0.533 23 I N 2.406 122.941 120.570 -0.058 0.000 2.304 23 I HA 0.391 4.564 4.170 0.004 0.000 0.291 23 I C 1.199 177.287 176.117 -0.047 0.000 1.018 23 I CA -0.225 60.962 61.300 -0.188 0.000 1.260 23 I CB 1.464 39.148 38.000 -0.527 0.000 1.390 23 I HN 0.317 nan 8.210 nan 0.000 0.475 24 S N 5.502 121.174 115.700 -0.046 0.000 2.584 24 S HA 0.117 4.589 4.470 0.004 0.000 0.270 24 S C 0.953 175.641 174.600 0.147 0.000 1.346 24 S CA -0.628 57.612 58.200 0.067 0.000 1.018 24 S CB 1.188 64.425 63.200 0.063 0.000 0.899 24 S HN 0.603 nan 8.310 nan 0.000 0.542 25 L N 2.205 123.562 121.223 0.223 0.000 2.079 25 L HA 0.015 4.358 4.340 0.004 0.000 0.210 25 L C 2.696 179.699 176.870 0.223 0.000 1.081 25 L CA 2.286 57.295 54.840 0.281 0.000 0.752 25 L CB -1.411 40.752 42.059 0.172 0.000 0.896 25 L HN 0.979 nan 8.230 nan 0.000 0.433 26 A N -0.791 122.127 122.820 0.164 0.000 1.933 26 A HA -0.227 4.095 4.320 0.004 0.000 0.218 26 A C 2.148 179.802 177.584 0.116 0.000 1.175 26 A CA 1.908 54.046 52.037 0.169 0.000 0.628 26 A CB -0.688 18.419 19.000 0.179 0.000 0.814 26 A HN 0.592 nan 8.150 nan 0.000 0.444 27 N N -1.027 117.725 118.700 0.087 0.000 2.106 27 N HA -0.176 4.567 4.740 0.004 0.000 0.188 27 N C 1.674 177.197 175.510 0.022 0.000 1.029 27 N CA 1.539 54.637 53.050 0.079 0.000 0.848 27 N CB -0.391 38.080 38.487 -0.026 0.000 1.007 27 N HN 0.776 nan 8.380 nan 0.000 0.423 28 W N 1.209 122.510 121.300 0.001 0.000 2.363 28 W HA 0.007 4.669 4.660 0.004 0.000 0.296 28 W C 2.446 178.968 176.519 0.004 0.000 1.212 28 W CA 0.114 57.428 57.345 -0.051 0.000 1.260 28 W CB -0.134 29.290 29.460 -0.060 0.000 1.131 28 W HN 0.014 nan 8.180 nan 0.000 0.530 29 M N -0.748 118.975 119.600 0.205 0.000 2.086 29 M HA -0.197 4.286 4.480 0.004 0.000 0.261 29 M C 2.244 178.470 176.300 -0.124 0.000 1.067 29 M CA 1.267 56.621 55.300 0.090 0.000 1.116 29 M CB -1.940 30.722 32.600 0.102 0.000 1.348 29 M HN 0.193 nan 8.290 nan 0.000 0.407 30 c N 0.702 119.055 118.600 -0.411 0.000 2.413 30 c HA -0.171 4.401 4.570 0.004 0.000 0.277 30 c C 2.825 176.888 174.090 -0.046 0.000 1.265 30 c CA 0.929 56.883 56.329 -0.625 0.000 1.752 30 c CB -1.278 40.986 42.510 -0.410 0.000 1.998 30 c HN 0.523 nan 8.230 nan 0.000 0.489 31 L N 1.968 123.243 121.223 0.088 0.000 1.994 31 L HA 0.064 4.407 4.340 0.004 0.000 0.208 31 L C 2.673 179.604 176.870 0.102 0.000 1.071 31 L CA 2.673 57.585 54.840 0.121 0.000 0.745 31 L CB -1.046 41.003 42.059 -0.016 0.000 0.892 31 L HN 0.339 nan 8.230 nan 0.000 0.431 32 A N -0.576 122.334 122.820 0.151 0.000 1.902 32 A HA -0.252 4.070 4.320 0.004 0.000 0.217 32 A C 2.330 179.868 177.584 -0.075 0.000 1.181 32 A CA 1.965 54.047 52.037 0.075 0.000 0.623 32 A CB -0.648 18.404 19.000 0.087 0.000 0.818 32 A HN 0.464 nan 8.150 nan 0.000 0.443 33 K N -0.702 119.584 120.400 -0.190 0.000 2.009 33 K HA -0.180 4.143 4.320 0.004 0.000 0.210 33 K C 1.580 177.806 176.600 -0.625 0.000 1.049 33 K CA 2.008 57.853 56.287 -0.737 0.000 0.929 33 K CB -0.655 31.469 32.500 -0.628 0.000 0.714 33 K HN 0.636 nan 8.250 nan 0.000 0.440 34 W N 1.104 122.327 121.300 -0.128 0.000 2.518 34 W HA 0.028 4.689 4.660 0.002 0.000 0.273 34 W C 2.100 178.597 176.519 -0.035 0.000 1.247 34 W CA 0.347 57.652 57.345 -0.066 0.000 1.288 34 W CB 0.185 29.622 29.460 -0.038 0.000 1.107 34 W HN 0.116 nan 8.180 nan 0.000 0.586 35 E N -0.316 119.963 120.200 0.130 0.000 2.072 35 E HA -0.116 4.236 4.350 0.004 0.000 0.190 35 E C 1.940 178.573 176.600 0.054 0.000 0.982 35 E CA 1.854 58.325 56.400 0.119 0.000 0.803 35 E CB -0.436 29.333 29.700 0.114 0.000 0.755 35 E HN 0.328 nan 8.360 nan 0.000 0.453 36 S N -2.548 113.132 115.700 -0.035 0.000 2.817 36 S HA 0.325 4.798 4.470 0.004 0.000 0.262 36 S C 1.241 175.766 174.600 -0.125 0.000 1.051 36 S CA 0.448 58.618 58.200 -0.050 0.000 1.185 36 S CB 1.026 64.208 63.200 -0.030 0.000 1.152 36 S HN 0.244 nan 8.310 nan 0.000 0.653 37 G N 1.481 110.109 108.800 -0.287 0.000 2.198 37 G HA2 -0.320 3.643 3.960 0.004 0.000 0.257 37 G HA3 -0.320 3.643 3.960 0.004 0.000 0.257 37 G C 0.265 174.979 174.900 -0.310 0.000 1.042 37 G CA 0.044 44.884 45.100 -0.432 0.000 0.791 37 G HN 1.028 nan 8.290 nan 0.000 0.502 38 Y N -3.088 117.160 120.300 -0.087 0.000 4.272 38 Y HA -0.253 4.301 4.550 0.006 0.000 0.232 38 Y C 0.987 176.902 175.900 0.024 0.000 1.149 38 Y CA 0.422 58.483 58.100 -0.065 0.000 1.961 38 Y CB -1.757 36.703 38.460 0.000 0.000 1.611 38 Y HN 0.577 nan 8.280 nan 0.000 0.682 39 N N 1.323 120.080 118.700 0.095 0.000 2.457 39 N HA 0.189 4.931 4.740 0.004 0.000 0.250 39 N C 0.883 176.431 175.510 0.063 0.000 0.982 39 N CA 0.328 53.429 53.050 0.086 0.000 0.941 39 N CB 1.250 39.760 38.487 0.038 0.000 1.120 39 N HN 0.225 nan 8.380 nan 0.000 0.505 40 T N 1.213 115.826 114.554 0.098 0.000 2.962 40 T HA -0.126 4.227 4.350 0.004 0.000 0.270 40 T C 1.130 175.872 174.700 0.071 0.000 1.088 40 T CA 0.900 63.044 62.100 0.073 0.000 1.127 40 T CB -0.130 68.809 68.868 0.117 0.000 0.883 40 T HN 0.677 nan 8.240 nan 0.000 0.493 41 R N 1.230 121.769 120.500 0.065 0.000 2.388 41 R HA 0.683 5.026 4.340 0.004 0.000 0.247 41 R C 0.782 177.118 176.300 0.061 0.000 0.931 41 R CA -0.060 56.081 56.100 0.068 0.000 1.082 41 R CB -0.186 30.147 30.300 0.054 0.000 1.135 41 R HN 0.314 nan 8.270 nan 0.000 0.525 42 A N 1.596 124.447 122.820 0.052 0.000 2.511 42 A HA 0.355 4.677 4.320 0.004 0.000 0.242 42 A C 0.236 177.841 177.584 0.035 0.000 1.069 42 A CA 0.361 52.421 52.037 0.038 0.000 0.763 42 A CB 0.164 19.183 19.000 0.031 0.000 1.001 42 A HN 0.489 nan 8.150 nan 0.000 0.498 43 T N -0.245 114.310 114.554 0.002 0.000 2.900 43 T HA 0.635 4.988 4.350 0.004 0.000 0.303 43 T C -0.917 173.759 174.700 -0.040 0.000 1.142 43 T CA -0.866 61.194 62.100 -0.067 0.000 1.007 43 T CB 1.526 70.325 68.868 -0.115 0.000 1.156 43 T HN 0.646 nan 8.240 nan 0.000 0.490 44 N N 0.453 119.115 118.700 -0.063 0.000 2.519 44 N HA 0.388 5.131 4.740 0.004 0.000 0.291 44 N C -1.852 173.676 175.510 0.030 0.000 1.107 44 N CA -0.677 52.377 53.050 0.006 0.000 0.904 44 N CB 1.503 40.007 38.487 0.028 0.000 1.500 44 N HN 0.800 nan 8.380 nan 0.000 0.510 45 Y N 2.930 123.191 120.300 -0.065 0.000 2.299 45 Y HA 0.426 4.978 4.550 0.003 0.000 0.326 45 Y C -0.531 175.358 175.900 -0.018 0.000 1.164 45 Y CA -0.474 57.595 58.100 -0.052 0.000 1.234 45 Y CB 0.777 39.214 38.460 -0.039 0.000 1.219 45 Y HN 0.458 nan 8.280 nan 0.000 0.497 46 N N 5.597 123.911 118.700 -0.643 0.000 2.621 46 N HA 0.213 4.955 4.740 0.004 0.000 0.237 46 N C 0.268 175.265 175.510 -0.855 0.000 0.997 46 N CA 0.192 52.929 53.050 -0.523 0.000 0.918 46 N CB 1.742 40.076 38.487 -0.256 0.000 1.122 46 N HN 0.884 nan 8.380 nan 0.000 0.510 47 A N 1.923 124.316 122.820 -0.713 0.000 2.024 47 A HA -0.086 4.237 4.320 0.004 0.000 0.220 47 A C 2.059 179.513 177.584 -0.218 0.000 1.164 47 A CA 1.934 53.711 52.037 -0.433 0.000 0.643 47 A CB -0.561 18.390 19.000 -0.082 0.000 0.806 47 A HN 0.610 nan 8.150 nan 0.000 0.451 48 G N 0.491 109.182 108.800 -0.182 0.000 2.421 48 G HA2 -0.235 3.728 3.960 0.004 0.000 0.216 48 G HA3 -0.235 3.728 3.960 0.004 0.000 0.216 48 G C 1.085 175.929 174.900 -0.094 0.000 1.171 48 G CA 1.383 46.422 45.100 -0.101 0.000 0.775 48 G HN 0.706 nan 8.290 nan 0.000 0.543 49 D N -1.319 119.005 120.400 -0.127 0.000 2.479 49 D HA 0.055 4.698 4.640 0.004 0.000 0.218 49 D C 0.823 177.068 176.300 -0.092 0.000 1.177 49 D CA -0.466 53.479 54.000 -0.092 0.000 0.830 49 D CB -0.229 40.524 40.800 -0.078 0.000 1.014 49 D HN 0.298 nan 8.370 nan 0.000 0.503 50 R N 0.123 120.538 120.500 -0.142 0.000 3.651 50 R HA -0.145 4.197 4.340 0.004 0.000 0.292 50 R C -0.131 176.200 176.300 0.053 0.000 1.161 50 R CA 0.978 57.069 56.100 -0.015 0.000 0.787 50 R CB -2.813 27.543 30.300 0.093 0.000 1.249 50 R HN 0.509 nan 8.270 nan 0.000 0.476 51 S N -1.179 114.483 115.700 -0.064 0.000 2.718 51 S HA 0.748 5.221 4.470 0.004 0.000 0.300 51 S C 0.080 174.721 174.600 0.069 0.000 1.117 51 S CA -0.602 57.617 58.200 0.030 0.000 1.002 51 S CB 2.829 66.018 63.200 -0.019 0.000 1.092 51 S HN 0.106 nan 8.310 nan 0.000 0.542 52 T N 1.518 116.155 114.554 0.138 0.000 2.893 52 T HA 0.503 4.856 4.350 0.004 0.000 0.293 52 T C -1.701 172.971 174.700 -0.045 0.000 1.027 52 T CA -0.735 61.369 62.100 0.006 0.000 0.988 52 T CB 1.397 70.178 68.868 -0.146 0.000 1.043 52 T HN 0.631 nan 8.240 nan 0.000 0.461 53 D N 1.661 121.991 120.400 -0.117 0.000 2.198 53 D HA 0.386 5.029 4.640 0.004 0.000 0.245 53 D C -0.910 175.331 176.300 -0.098 0.000 1.079 53 D CA -0.025 54.003 54.000 0.048 0.000 0.854 53 D CB 1.194 42.059 40.800 0.108 0.000 1.148 53 D HN 0.446 nan 8.370 nan 0.000 0.456 54 Y N 0.318 120.723 120.300 0.175 0.000 2.409 54 Y HA 0.493 5.047 4.550 0.006 0.000 0.343 54 Y C 1.182 177.164 175.900 0.137 0.000 0.973 54 Y CA -0.388 57.798 58.100 0.143 0.000 1.064 54 Y CB 2.168 40.708 38.460 0.133 0.000 1.207 54 Y HN 0.645 nan 8.280 nan 0.000 0.452 55 G N 1.980 110.926 108.800 0.242 0.000 2.642 55 G HA2 -0.313 3.650 3.960 0.004 0.000 0.231 55 G HA3 -0.313 3.650 3.960 0.004 0.000 0.231 55 G C 0.633 175.559 174.900 0.043 0.000 1.338 55 G CA 0.012 45.193 45.100 0.135 0.000 0.883 55 G HN 0.853 nan 8.290 nan 0.000 0.570 56 I N -0.453 120.057 120.570 -0.100 0.000 2.423 56 I HA 0.024 4.196 4.170 0.004 0.000 0.254 56 I C 1.947 177.841 176.117 -0.371 0.000 1.151 56 I CA 1.734 62.858 61.300 -0.295 0.000 1.421 56 I CB -0.149 37.547 38.000 -0.508 0.000 1.079 56 I HN 0.395 nan 8.210 nan 0.000 0.431 57 F N 0.100 120.073 119.950 0.038 0.000 2.653 57 F HA 0.204 4.734 4.527 0.005 0.000 0.304 57 F C 0.556 176.474 175.800 0.196 0.000 1.092 57 F CA -0.523 57.479 58.000 0.003 0.000 1.279 57 F CB 0.276 39.268 39.000 -0.014 0.000 1.044 57 F HN -0.063 nan 8.300 nan 0.000 0.564 58 Q N 1.463 121.460 119.800 0.328 0.000 2.443 58 Q HA -0.205 4.137 4.340 0.004 0.000 0.337 58 Q C -0.285 175.995 176.000 0.467 0.000 1.401 58 Q CA 0.687 56.692 55.803 0.338 0.000 0.943 58 Q CB -1.778 27.125 28.738 0.276 0.000 1.177 58 Q HN 0.535 nan 8.270 nan 0.000 0.394 59 I N 1.110 121.965 120.570 0.476 0.000 2.496 59 I HA 0.063 4.236 4.170 0.004 0.000 0.285 59 I C 1.286 177.668 176.117 0.442 0.000 1.080 59 I CA 0.005 61.562 61.300 0.428 0.000 1.404 59 I CB 0.575 38.786 38.000 0.351 0.000 1.403 59 I HN 0.174 nan 8.210 nan 0.000 0.539 60 N N 3.800 122.768 118.700 0.447 0.000 2.514 60 N HA 0.019 4.761 4.740 0.004 0.000 0.277 60 N C 0.972 176.727 175.510 0.408 0.000 1.126 60 N CA -0.110 53.193 53.050 0.421 0.000 0.978 60 N CB 1.294 40.000 38.487 0.365 0.000 1.106 60 N HN 0.700 nan 8.380 nan 0.000 0.461 61 S N 3.255 119.147 115.700 0.320 0.000 2.515 61 S HA -0.094 4.378 4.470 0.004 0.000 0.231 61 S C 1.737 176.342 174.600 0.010 0.000 0.987 61 S CA 0.310 58.635 58.200 0.210 0.000 0.936 61 S CB 0.005 63.385 63.200 0.299 0.000 0.766 61 S HN 0.699 nan 8.310 nan 0.000 0.528 62 R N 0.333 120.758 120.500 -0.125 0.000 2.096 62 R HA -0.062 4.281 4.340 0.004 0.000 0.235 62 R C 1.127 177.057 176.300 -0.618 0.000 1.127 62 R CA 1.764 57.584 56.100 -0.466 0.000 0.968 62 R CB -0.190 29.618 30.300 -0.820 0.000 0.861 62 R HN 0.642 nan 8.270 nan 0.000 0.440 63 Y N -3.916 116.216 120.300 -0.279 0.000 2.585 63 Y HA 0.178 4.731 4.550 0.004 0.000 0.272 63 Y C 1.170 176.615 175.900 -0.758 0.000 1.119 63 Y CA -0.592 57.120 58.100 -0.646 0.000 1.255 63 Y CB 0.059 37.870 38.460 -1.082 0.000 1.284 63 Y HN 0.005 nan 8.280 nan 0.000 0.499 64 W N 0.153 121.522 121.300 0.114 0.000 2.683 64 W HA 0.293 4.955 4.660 0.004 0.000 0.267 64 W C 0.487 176.998 176.519 -0.013 0.000 1.243 64 W CA -0.131 57.237 57.345 0.038 0.000 1.380 64 W CB 0.280 29.775 29.460 0.059 0.000 1.063 64 W HN 0.007 nan 8.180 nan 0.000 0.599 65 c N -0.497 118.205 118.600 0.169 0.000 2.994 65 c HA 0.666 5.239 4.570 0.004 0.000 0.304 65 c C -0.605 173.476 174.090 -0.015 0.000 1.273 65 c CA -1.388 54.971 56.329 0.050 0.000 1.537 65 c CB 0.949 43.467 42.510 0.012 0.000 2.001 65 c HN 0.168 nan 8.230 nan 0.000 0.471 66 N N 0.957 119.630 118.700 -0.045 0.000 2.426 66 N HA 0.474 5.217 4.740 0.004 0.000 0.275 66 N C 0.160 175.634 175.510 -0.059 0.000 1.019 66 N CA -0.059 52.966 53.050 -0.041 0.000 0.941 66 N CB 1.044 39.514 38.487 -0.028 0.000 1.123 66 N HN 0.855 nan 8.380 nan 0.000 0.486 67 D N 2.073 122.458 120.400 -0.024 0.000 2.469 67 D HA 0.190 4.833 4.640 0.004 0.000 0.213 67 D C 1.164 177.479 176.300 0.026 0.000 1.135 67 D CA 0.249 54.247 54.000 -0.002 0.000 0.834 67 D CB -0.346 40.504 40.800 0.083 0.000 1.009 67 D HN 0.689 nan 8.370 nan 0.000 0.507 68 G N 1.975 110.783 108.800 0.015 0.000 2.220 68 G HA2 -0.416 3.547 3.960 0.004 0.000 0.269 68 G HA3 -0.416 3.547 3.960 0.004 0.000 0.269 68 G C 0.859 175.772 174.900 0.023 0.000 0.977 68 G CA 0.945 46.053 45.100 0.014 0.000 0.634 68 G HN 0.635 nan 8.290 nan 0.000 0.539 69 K N -0.486 119.939 120.400 0.042 0.000 2.438 69 K HA 0.416 4.739 4.320 0.004 0.000 0.205 69 K C -0.082 176.554 176.600 0.060 0.000 1.033 69 K CA 0.164 56.479 56.287 0.048 0.000 1.089 69 K CB 0.581 33.112 32.500 0.053 0.000 0.857 69 K HN 0.155 nan 8.250 nan 0.000 0.522 70 T N 3.706 118.288 114.554 0.046 0.000 2.756 70 T HA 0.309 4.662 4.350 0.004 0.000 0.290 70 T C -2.672 172.021 174.700 -0.011 0.000 0.985 70 T CA -1.664 60.453 62.100 0.029 0.000 0.955 70 T CB 1.421 70.300 68.868 0.020 0.000 0.930 70 T HN 0.017 nan 8.240 nan 0.000 0.451 71 P HA 0.200 nan 4.420 nan 0.000 0.264 71 P C 1.078 178.344 177.300 -0.056 0.000 1.193 71 P CA 0.503 63.587 63.100 -0.026 0.000 0.763 71 P CB 0.215 31.904 31.700 -0.018 0.000 0.810 72 G N 2.203 110.973 108.800 -0.050 0.000 2.296 72 G HA2 -0.179 3.783 3.960 0.004 0.000 0.282 72 G HA3 -0.179 3.783 3.960 0.004 0.000 0.282 72 G C 0.526 175.365 174.900 -0.102 0.000 1.014 72 G CA 0.196 45.258 45.100 -0.064 0.000 0.812 72 G HN 0.854 nan 8.290 nan 0.000 0.508 73 A N -1.331 121.423 122.820 -0.110 0.000 2.287 73 A HA 0.891 5.214 4.320 0.004 0.000 0.273 73 A C 0.817 178.323 177.584 -0.130 0.000 1.091 73 A CA 0.284 52.225 52.037 -0.160 0.000 0.817 73 A CB 1.141 20.060 19.000 -0.135 0.000 1.069 73 A HN 1.806 nan 8.150 nan 0.000 0.492 74 V N -1.490 118.327 119.914 -0.163 0.000 3.182 74 V HA 0.776 4.899 4.120 0.004 0.000 0.311 74 V C -0.338 175.664 176.094 -0.154 0.000 1.221 74 V CA -0.787 61.430 62.300 -0.139 0.000 1.060 74 V CB 1.995 33.736 31.823 -0.136 0.000 1.164 74 V HN 0.829 nan 8.190 nan 0.000 0.466 75 N N -0.330 118.260 118.700 -0.184 0.000 2.711 75 N HA 0.494 5.237 4.740 0.004 0.000 0.263 75 N C 0.528 175.793 175.510 -0.408 0.000 1.667 75 N CA 0.246 53.173 53.050 -0.205 0.000 0.785 75 N CB 0.950 39.347 38.487 -0.149 0.000 1.231 75 N HN 1.023 nan 8.380 nan 0.000 0.503 76 A N -0.048 122.588 122.820 -0.305 0.000 1.978 76 A HA -0.126 4.196 4.320 0.004 0.000 0.220 76 A C 1.899 179.412 177.584 -0.119 0.000 1.170 76 A CA 1.382 53.266 52.037 -0.254 0.000 0.636 76 A CB -0.521 18.349 19.000 -0.217 0.000 0.810 76 A HN 0.637 nan 8.150 nan 0.000 0.448 77 c N -2.121 116.509 118.600 0.051 0.000 2.562 77 c HA 0.221 4.793 4.570 0.004 0.000 0.266 77 c C 0.632 174.791 174.090 0.115 0.000 1.382 77 c CA 0.144 56.559 56.329 0.144 0.000 1.742 77 c CB -1.861 40.766 42.510 0.193 0.000 1.812 77 c HN 0.803 nan 8.230 nan 0.000 0.559 78 H N -0.715 118.407 119.070 0.087 0.000 2.677 78 H HA -0.129 4.430 4.556 0.005 0.000 0.321 78 H C -0.521 174.831 175.328 0.040 0.000 1.171 78 H CA 0.502 56.580 56.048 0.050 0.000 1.139 78 H CB -1.729 28.057 29.762 0.041 0.000 1.515 78 H HN 0.466 nan 8.280 nan 0.000 0.423 79 L N -0.333 120.934 121.223 0.073 0.000 2.424 79 L HA 0.458 4.801 4.340 0.004 0.000 0.258 79 L C 0.315 177.187 176.870 0.002 0.000 0.995 79 L CA -0.987 53.881 54.840 0.047 0.000 0.821 79 L CB 2.187 44.274 42.059 0.047 0.000 1.383 79 L HN 0.249 nan 8.230 nan 0.000 0.410 80 S N -0.294 115.398 115.700 -0.014 0.000 2.580 80 S HA 0.085 4.557 4.470 0.004 0.000 0.274 80 S C 1.076 175.607 174.600 -0.115 0.000 1.329 80 S CA -0.630 57.538 58.200 -0.053 0.000 1.036 80 S CB 1.057 64.234 63.200 -0.038 0.000 0.919 80 S HN 0.718 nan 8.310 nan 0.000 0.515 81 c N 3.401 121.860 118.600 -0.235 0.000 2.419 81 c HA -0.016 4.557 4.570 0.004 0.000 0.283 81 c C 3.039 176.905 174.090 -0.374 0.000 1.373 81 c CA 0.999 57.031 56.329 -0.495 0.000 1.781 81 c CB -1.927 39.884 42.510 -1.165 0.000 1.886 81 c HN 1.008 nan 8.230 nan 0.000 0.520 82 S N 1.164 116.749 115.700 -0.193 0.000 2.400 82 S HA -0.148 4.325 4.470 0.004 0.000 0.232 82 S C 2.025 176.609 174.600 -0.027 0.000 1.025 82 S CA 1.509 59.669 58.200 -0.067 0.000 0.993 82 S CB -0.262 62.921 63.200 -0.027 0.000 0.808 82 S HN 0.643 nan 8.310 nan 0.000 0.478 83 A N 0.970 123.771 122.820 -0.032 0.000 2.076 83 A HA 0.101 4.424 4.320 0.004 0.000 0.220 83 A C 1.838 179.435 177.584 0.022 0.000 1.160 83 A CA 1.121 53.159 52.037 0.001 0.000 0.653 83 A CB -0.566 18.438 19.000 0.006 0.000 0.801 83 A HN 0.622 nan 8.150 nan 0.000 0.455 84 L N -0.959 120.275 121.223 0.019 0.000 2.629 84 L HA 0.213 4.556 4.340 0.004 0.000 0.230 84 L C 0.758 177.694 176.870 0.110 0.000 1.151 84 L CA 0.010 54.896 54.840 0.076 0.000 0.924 84 L CB -0.043 42.084 42.059 0.113 0.000 1.137 84 L HN 0.300 nan 8.230 nan 0.000 0.457 85 L N -0.852 120.424 121.223 0.089 0.000 3.122 85 L HA 0.252 4.595 4.340 0.004 0.000 0.274 85 L C 0.373 177.284 176.870 0.069 0.000 1.222 85 L CA -0.097 54.805 54.840 0.103 0.000 1.028 85 L CB 0.393 42.530 42.059 0.129 0.000 1.386 85 L HN 0.284 nan 8.230 nan 0.000 0.578 86 Q N 0.061 119.894 119.800 0.056 0.000 2.312 86 Q HA 0.066 4.408 4.340 0.004 0.000 0.236 86 Q C 0.124 176.155 176.000 0.053 0.000 0.965 86 Q CA -0.490 55.339 55.803 0.043 0.000 0.894 86 Q CB 1.572 30.331 28.738 0.035 0.000 1.225 86 Q HN 0.012 nan 8.270 nan 0.000 0.478 87 D N 0.298 120.719 120.400 0.035 0.000 2.178 87 D HA -0.108 4.535 4.640 0.004 0.000 0.202 87 D C 0.197 176.541 176.300 0.074 0.000 0.974 87 D CA 0.943 54.960 54.000 0.029 0.000 0.841 87 D CB 0.077 40.858 40.800 -0.032 0.000 0.953 87 D HN 0.359 nan 8.370 nan 0.000 0.478 88 N N 1.185 119.918 118.700 0.055 0.000 2.442 88 N HA 0.011 4.754 4.740 0.004 0.000 0.265 88 N C 0.872 176.425 175.510 0.072 0.000 1.138 88 N CA -0.079 53.012 53.050 0.068 0.000 0.956 88 N CB 0.830 39.337 38.487 0.034 0.000 1.067 88 N HN 0.130 nan 8.380 nan 0.000 0.474 89 I N 1.491 122.112 120.570 0.085 0.000 3.812 89 I HA 0.193 4.366 4.170 0.004 0.000 0.320 89 I C 1.581 177.696 176.117 -0.004 0.000 1.276 89 I CA -0.267 61.044 61.300 0.019 0.000 1.164 89 I CB 0.044 37.999 38.000 -0.075 0.000 1.009 89 I HN 0.344 nan 8.210 nan 0.000 0.431 90 A N 2.125 124.946 122.820 0.001 0.000 1.873 90 A HA -0.241 4.082 4.320 0.004 0.000 0.218 90 A C 1.935 179.510 177.584 -0.016 0.000 1.193 90 A CA 2.421 54.447 52.037 -0.018 0.000 0.629 90 A CB -0.669 18.325 19.000 -0.011 0.000 0.826 90 A HN 0.517 nan 8.150 nan 0.000 0.447 91 D N -0.130 120.274 120.400 0.007 0.000 2.117 91 D HA -0.030 4.613 4.640 0.004 0.000 0.198 91 D C 2.239 178.560 176.300 0.036 0.000 0.982 91 D CA 1.509 55.520 54.000 0.018 0.000 0.828 91 D CB -0.540 40.277 40.800 0.027 0.000 0.967 91 D HN 0.443 nan 8.370 nan 0.000 0.464 92 A N 0.723 123.580 122.820 0.061 0.000 1.933 92 A HA -0.128 4.194 4.320 0.004 0.000 0.218 92 A C 2.524 180.203 177.584 0.157 0.000 1.175 92 A CA 1.055 53.177 52.037 0.142 0.000 0.628 92 A CB -0.677 18.404 19.000 0.135 0.000 0.814 92 A HN 0.147 nan 8.150 nan 0.000 0.444 93 V N -0.353 119.596 119.914 0.059 0.000 2.358 93 V HA -0.206 3.917 4.120 0.004 0.000 0.246 93 V C 3.033 178.994 176.094 -0.222 0.000 1.047 93 V CA 1.788 64.021 62.300 -0.112 0.000 1.035 93 V CB -0.999 30.727 31.823 -0.163 0.000 0.658 93 V HN 0.616 nan 8.190 nan 0.000 0.452 94 A N -1.338 121.406 122.820 -0.127 0.000 1.902 94 A HA -0.286 4.036 4.320 0.004 0.000 0.217 94 A C 2.392 179.923 177.584 -0.089 0.000 1.181 94 A CA 2.108 54.074 52.037 -0.117 0.000 0.623 94 A CB -1.139 17.834 19.000 -0.045 0.000 0.818 94 A HN 0.596 nan 8.150 nan 0.000 0.443 95 c N -0.939 117.639 118.600 -0.037 0.000 2.457 95 c HA 0.213 4.786 4.570 0.004 0.000 0.278 95 c C 3.168 177.192 174.090 -0.110 0.000 1.309 95 c CA 0.922 57.244 56.329 -0.013 0.000 1.735 95 c CB -1.261 41.286 42.510 0.062 0.000 1.992 95 c HN 0.664 nan 8.230 nan 0.000 0.493 96 A N 0.301 123.032 122.820 -0.148 0.000 1.933 96 A HA -0.158 4.164 4.320 0.004 0.000 0.218 96 A C 2.208 179.704 177.584 -0.148 0.000 1.175 96 A CA 1.684 53.599 52.037 -0.203 0.000 0.628 96 A CB -0.515 18.010 19.000 -0.793 0.000 0.814 96 A HN 0.745 nan 8.150 nan 0.000 0.444 97 K N -0.898 119.324 120.400 -0.296 0.000 2.057 97 K HA -0.148 4.174 4.320 0.004 0.000 0.206 97 K C 2.319 178.935 176.600 0.027 0.000 1.050 97 K CA 1.383 57.508 56.287 -0.270 0.000 0.935 97 K CB -0.139 31.945 32.500 -0.692 0.000 0.715 97 K HN 0.317 nan 8.250 nan 0.000 0.439 98 R N 1.292 121.776 120.500 -0.026 0.000 2.083 98 R HA -0.098 4.245 4.340 0.004 0.000 0.237 98 R C 1.922 178.209 176.300 -0.023 0.000 1.137 98 R CA 2.179 58.312 56.100 0.054 0.000 0.951 98 R CB -1.062 29.302 30.300 0.107 0.000 0.851 98 R HN 0.074 nan 8.270 nan 0.000 0.434 99 T N 0.531 114.878 114.554 -0.344 0.000 2.684 99 T HA -0.150 4.203 4.350 0.004 0.000 0.267 99 T C 1.625 176.175 174.700 -0.250 0.000 1.036 99 T CA 1.962 63.610 62.100 -0.754 0.000 1.148 99 T CB -0.467 67.721 68.868 -1.133 0.000 0.863 99 T HN 0.319 nan 8.240 nan 0.000 0.436 100 V N -0.052 119.853 119.914 -0.014 0.000 3.510 100 V HA 0.233 4.356 4.120 0.004 0.000 0.270 100 V C 2.032 178.177 176.094 0.086 0.000 1.201 100 V CA 0.952 63.296 62.300 0.074 0.000 1.166 100 V CB -0.863 31.088 31.823 0.215 0.000 0.825 100 V HN 0.242 nan 8.190 nan 0.000 0.484 101 R N 0.182 120.750 120.500 0.115 0.000 2.236 101 R HA 0.054 4.396 4.340 0.004 0.000 0.208 101 R C 0.439 176.774 176.300 0.059 0.000 1.036 101 R CA 0.443 56.601 56.100 0.097 0.000 1.001 101 R CB 0.013 30.395 30.300 0.136 0.000 0.896 101 R HN 0.562 nan 8.270 nan 0.000 0.464 102 D N -0.164 120.273 120.400 0.063 0.000 2.377 102 D HA 0.031 4.674 4.640 0.004 0.000 0.245 102 D C -1.298 175.004 176.300 0.004 0.000 1.196 102 D CA -1.747 52.284 54.000 0.052 0.000 0.962 102 D CB 0.640 41.502 40.800 0.103 0.000 1.127 102 D HN -0.052 nan 8.370 nan 0.000 0.471 103 P HA -0.203 nan 4.420 nan 0.000 0.216 103 P C 0.880 178.157 177.300 -0.040 0.000 1.150 103 P CA 1.449 64.535 63.100 -0.024 0.000 0.843 103 P CB 0.346 32.033 31.700 -0.021 0.000 0.787 104 Q N -0.655 119.116 119.800 -0.048 0.000 2.224 104 Q HA 0.064 4.407 4.340 0.004 0.000 0.203 104 Q C 1.458 177.395 176.000 -0.105 0.000 0.970 104 Q CA 0.796 56.559 55.803 -0.066 0.000 0.865 104 Q CB -0.434 28.262 28.738 -0.069 0.000 0.922 104 Q HN 0.321 nan 8.270 nan 0.000 0.445 105 G N 1.178 109.913 108.800 -0.108 0.000 2.547 105 G HA2 -0.368 3.594 3.960 0.004 0.000 0.271 105 G HA3 -0.368 3.594 3.960 0.004 0.000 0.271 105 G C 0.462 175.236 174.900 -0.209 0.000 1.209 105 G CA 0.084 45.093 45.100 -0.151 0.000 0.959 105 G HN 0.332 nan 8.290 nan 0.000 0.563 106 I N 1.576 121.898 120.570 -0.414 0.000 2.567 106 I HA -0.005 4.167 4.170 0.004 0.000 0.257 106 I C 2.602 178.462 176.117 -0.428 0.000 1.184 106 I CA 1.883 62.820 61.300 -0.605 0.000 1.451 106 I CB -0.263 36.923 38.000 -1.356 0.000 1.089 106 I HN 0.492 nan 8.210 nan 0.000 0.441 107 R N 0.258 120.555 120.500 -0.340 0.000 2.341 107 R HA -0.037 4.306 4.340 0.004 0.000 0.213 107 R C 2.256 178.586 176.300 0.049 0.000 1.082 107 R CA 0.757 56.850 56.100 -0.013 0.000 1.017 107 R CB -0.463 29.853 30.300 0.027 0.000 0.860 107 R HN 0.469 nan 8.270 nan 0.000 0.473 108 A N 0.823 123.609 122.820 -0.057 0.000 1.948 108 A HA -0.152 4.171 4.320 0.004 0.000 0.220 108 A C 0.429 177.917 177.584 -0.160 0.000 1.177 108 A CA 0.806 52.713 52.037 -0.216 0.000 0.636 108 A CB -0.253 18.395 19.000 -0.587 0.000 0.815 108 A HN 0.309 nan 8.150 nan 0.000 0.449 109 W N -0.015 121.301 121.300 0.026 0.000 2.332 109 W HA 0.381 5.044 4.660 0.004 0.000 0.306 109 W C 0.738 177.348 176.519 0.152 0.000 1.149 109 W CA -0.762 56.644 57.345 0.101 0.000 1.271 109 W CB 1.119 30.652 29.460 0.122 0.000 1.243 109 W HN 0.001 nan 8.180 nan 0.000 0.459 110 V N 3.781 123.875 119.914 0.300 0.000 2.407 110 V HA -0.323 3.800 4.120 0.004 0.000 0.248 110 V C 2.320 178.536 176.094 0.203 0.000 1.055 110 V CA 2.458 64.885 62.300 0.212 0.000 1.049 110 V CB -1.057 30.847 31.823 0.135 0.000 0.662 110 V HN 0.744 nan 8.190 nan 0.000 0.455 111 A N -0.817 122.148 122.820 0.242 0.000 1.940 111 A HA -0.299 4.023 4.320 0.004 0.000 0.219 111 A C 1.944 179.605 177.584 0.128 0.000 1.176 111 A CA 2.037 54.171 52.037 0.162 0.000 0.631 111 A CB -0.892 18.239 19.000 0.219 0.000 0.814 111 A HN 0.759 nan 8.150 nan 0.000 0.446 112 W N 0.563 121.912 121.300 0.081 0.000 2.358 112 W HA -0.177 4.486 4.660 0.005 0.000 0.303 112 W C 2.300 178.808 176.519 -0.018 0.000 1.208 112 W CA 1.976 59.330 57.345 0.015 0.000 1.274 112 W CB -0.123 29.352 29.460 0.024 0.000 1.138 112 W HN 0.255 nan 8.180 nan 0.000 0.515 113 R N 0.183 120.783 120.500 0.168 0.000 2.081 113 R HA -0.175 4.168 4.340 0.004 0.000 0.235 113 R C 1.985 178.168 176.300 -0.195 0.000 1.131 113 R CA 1.918 57.997 56.100 -0.034 0.000 0.960 113 R CB -0.777 29.598 30.300 0.127 0.000 0.856 113 R HN 0.160 nan 8.270 nan 0.000 0.436 114 N N 0.500 119.119 118.700 -0.135 0.000 2.084 114 N HA -0.142 4.601 4.740 0.004 0.000 0.190 114 N C 1.010 176.327 175.510 -0.321 0.000 1.030 114 N CA 1.426 54.363 53.050 -0.189 0.000 0.849 114 N CB 0.013 38.413 38.487 -0.144 0.000 1.012 114 N HN 0.318 nan 8.380 nan 0.000 0.423 115 R N -1.444 118.800 120.500 -0.427 0.000 2.572 115 R HA 0.403 4.746 4.340 0.004 0.000 0.370 115 R C 0.287 176.296 176.300 -0.484 0.000 1.005 115 R CA 0.006 55.764 56.100 -0.570 0.000 1.146 115 R CB -0.355 29.297 30.300 -1.079 0.000 1.390 115 R HN 0.161 nan 8.270 nan 0.000 0.553 116 c N -0.041 118.199 118.600 -0.600 0.000 2.854 116 c HA 0.162 4.735 4.570 0.004 0.000 0.524 116 c C 1.059 174.611 174.090 -0.896 0.000 1.332 116 c CA -0.021 55.887 56.329 -0.701 0.000 2.553 116 c CB 0.286 42.225 42.510 -0.951 0.000 3.360 116 c HN 0.497 nan 8.230 nan 0.000 0.541 117 Q N 2.199 121.200 119.800 -1.331 0.000 2.300 117 Q HA 0.041 4.384 4.340 0.004 0.000 0.280 117 Q C -0.084 175.652 176.000 -0.441 0.000 1.033 117 Q CA 0.895 56.059 55.803 -1.064 0.000 0.903 117 Q CB -0.152 28.046 28.738 -0.899 0.000 1.195 117 Q HN 0.668 nan 8.270 nan 0.000 0.386 118 N N 1.974 120.527 118.700 -0.245 0.000 2.725 118 N HA -0.220 4.523 4.740 0.004 0.000 0.249 118 N C -1.054 174.383 175.510 -0.120 0.000 1.103 118 N CA 0.365 53.339 53.050 -0.126 0.000 0.707 118 N CB -0.333 38.094 38.487 -0.101 0.000 1.043 118 N HN 0.538 nan 8.380 nan 0.000 0.553 119 R N 0.427 120.848 120.500 -0.132 0.000 2.873 119 R HA 0.289 4.632 4.340 0.004 0.000 0.264 119 R C -0.566 175.727 176.300 -0.011 0.000 1.026 119 R CA -0.744 55.308 56.100 -0.080 0.000 1.002 119 R CB 0.775 31.013 30.300 -0.103 0.000 1.174 119 R HN -0.000 nan 8.270 nan 0.000 0.488 120 D N 2.035 122.447 120.400 0.020 0.000 2.422 120 D HA 0.079 4.722 4.640 0.004 0.000 0.227 120 D C 0.762 177.127 176.300 0.108 0.000 1.190 120 D CA -0.214 53.814 54.000 0.047 0.000 0.905 120 D CB 0.801 41.617 40.800 0.026 0.000 1.034 120 D HN 0.350 nan 8.370 nan 0.000 0.507 121 V N 1.918 121.929 119.914 0.162 0.000 3.444 121 V HA 0.227 4.350 4.120 0.004 0.000 0.308 121 V C 1.852 178.124 176.094 0.297 0.000 1.371 121 V CA -0.131 62.372 62.300 0.338 0.000 1.141 121 V CB -0.440 31.582 31.823 0.330 0.000 1.037 121 V HN 0.263 nan 8.190 nan 0.000 0.433 122 R N 1.878 122.466 120.500 0.148 0.000 2.105 122 R HA -0.206 4.136 4.340 0.004 0.000 0.239 122 R C 2.414 178.762 176.300 0.081 0.000 1.135 122 R CA 2.126 58.289 56.100 0.106 0.000 0.967 122 R CB -0.438 29.898 30.300 0.060 0.000 0.861 122 R HN 0.872 nan 8.270 nan 0.000 0.442 123 Q N -0.244 119.560 119.800 0.007 0.000 2.248 123 Q HA -0.229 4.113 4.340 0.004 0.000 0.208 123 Q C 1.101 177.026 176.000 -0.125 0.000 0.984 123 Q CA 1.712 57.450 55.803 -0.109 0.000 0.875 123 Q CB -0.455 28.139 28.738 -0.240 0.000 0.910 123 Q HN 0.458 nan 8.270 nan 0.000 0.433 124 Y N 0.998 121.346 120.300 0.080 0.000 2.373 124 Y HA -0.049 4.503 4.550 0.003 0.000 0.293 124 Y C 2.209 178.147 175.900 0.063 0.000 1.129 124 Y CA 1.128 59.283 58.100 0.092 0.000 1.226 124 Y CB 0.434 38.971 38.460 0.128 0.000 1.000 124 Y HN 0.223 nan 8.280 nan 0.000 0.549 125 V N -3.721 116.304 119.914 0.185 0.000 3.477 125 V HA 0.209 4.332 4.120 0.004 0.000 0.297 125 V C 0.277 176.412 176.094 0.069 0.000 1.433 125 V CA -0.383 61.986 62.300 0.115 0.000 1.052 125 V CB -0.169 31.722 31.823 0.113 0.000 0.895 125 V HN -0.059 nan 8.190 nan 0.000 0.438 126 Q N 1.978 121.811 119.800 0.055 0.000 2.300 126 Q HA 0.393 4.736 4.340 0.004 0.000 0.280 126 Q C 1.426 177.440 176.000 0.024 0.000 1.033 126 Q CA 1.317 57.140 55.803 0.033 0.000 0.903 126 Q CB 0.580 29.329 28.738 0.018 0.000 1.195 126 Q HN 0.969 nan 8.270 nan 0.000 0.386 127 G N 1.752 110.565 108.800 0.021 0.000 2.184 127 G HA2 -0.317 3.646 3.960 0.004 0.000 0.264 127 G HA3 -0.317 3.646 3.960 0.004 0.000 0.264 127 G C 0.703 175.613 174.900 0.016 0.000 0.975 127 G CA 0.238 45.348 45.100 0.016 0.000 0.642 127 G HN 0.660 nan 8.290 nan 0.000 0.536 128 c N 0.591 119.204 118.600 0.022 0.000 2.696 128 c HA 0.554 5.127 4.570 0.004 0.000 0.264 128 c C 2.271 176.371 174.090 0.017 0.000 1.288 128 c CA 0.478 56.818 56.329 0.018 0.000 1.717 128 c CB -0.879 41.643 42.510 0.020 0.000 1.893 128 c HN 2.070 nan 8.230 nan 0.000 0.577 129 G N 1.449 110.260 108.800 0.019 0.000 2.198 129 G HA2 -0.152 3.811 3.960 0.004 0.000 0.257 129 G HA3 -0.152 3.811 3.960 0.004 0.000 0.257 129 G C 0.009 174.921 174.900 0.021 0.000 1.042 129 G CA 0.624 45.735 45.100 0.018 0.000 0.791 129 G HN 0.948 nan 8.290 nan 0.000 0.502 130 V N 0.000 119.930 119.914 0.027 0.000 2.409 130 V HA 0.000 4.123 4.120 0.004 0.000 0.244 130 V CA 0.000 62.319 62.300 0.031 0.000 1.235 130 V CB 0.000 31.845 31.823 0.036 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556