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 1gfg_1_A DATA FIRST_RESID 1 DATA SEQUENCE KRFERcELAR TLKRLGMDGY RGISLANWMc LAKWESGYNT RATNYNAGDR DATA SEQUENCE STDYGIFQIN SRYWcNDGKT PGAVNAcHLS cSALLQDNIA DAVAcAKRVV 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 0.000 176.572 176.600 -0.047 0.000 0.988 1 K CA 0.000 56.225 56.287 -0.103 0.000 0.838 1 K CB 0.000 32.361 32.500 -0.232 0.000 1.064 2 R N 4.769 125.240 120.500 -0.048 0.000 2.275 2 R HA 0.325 4.668 4.340 0.005 0.000 0.326 2 R C -1.014 175.316 176.300 0.050 0.000 0.973 2 R CA -0.422 55.714 56.100 0.060 0.000 0.854 2 R CB 0.323 30.654 30.300 0.052 0.000 1.156 2 R HN 0.374 nan 8.270 nan 0.000 0.487 3 F N 1.892 121.847 119.950 0.009 0.000 2.496 3 F HA 0.057 4.586 4.527 0.004 0.000 0.344 3 F C 1.225 177.005 175.800 -0.032 0.000 1.155 3 F CA 0.552 58.519 58.000 -0.054 0.000 1.302 3 F CB 0.671 39.573 39.000 -0.162 0.000 1.159 3 F HN 0.360 nan 8.300 nan 0.000 0.595 4 E N 1.705 121.981 120.200 0.127 0.000 2.319 4 E HA 0.153 4.505 4.350 0.005 0.000 0.268 4 E C 0.966 177.546 176.600 -0.034 0.000 1.050 4 E CA -0.608 55.836 56.400 0.074 0.000 0.878 4 E CB 1.339 31.062 29.700 0.040 0.000 1.066 4 E HN 0.564 nan 8.360 nan 0.000 0.406 5 R N 1.490 121.969 120.500 -0.036 0.000 2.154 5 R HA -0.247 4.095 4.340 0.005 0.000 0.236 5 R C 1.895 178.113 176.300 -0.138 0.000 1.121 5 R CA 2.546 58.557 56.100 -0.149 0.000 0.915 5 R CB -0.549 29.800 30.300 0.082 0.000 0.856 5 R HN 0.660 nan 8.270 nan 0.000 0.431 6 c N 0.530 119.108 118.600 -0.037 0.000 2.435 6 c HA -0.029 4.544 4.570 0.005 0.000 0.279 6 c C 2.558 176.635 174.090 -0.023 0.000 1.321 6 c CA 0.617 56.932 56.329 -0.023 0.000 1.752 6 c CB -0.909 41.602 42.510 0.002 0.000 1.959 6 c HN 0.648 nan 8.230 nan 0.000 0.500 7 E N 0.603 120.804 120.200 0.002 0.000 2.085 7 E HA -0.250 4.102 4.350 0.005 0.000 0.194 7 E C 2.045 178.688 176.600 0.072 0.000 0.994 7 E CA 1.249 57.687 56.400 0.062 0.000 0.801 7 E CB -0.174 29.590 29.700 0.107 0.000 0.743 7 E HN 0.549 nan 8.360 nan 0.000 0.453 8 L N 0.730 121.929 121.223 -0.040 0.000 2.072 8 L HA -0.026 4.317 4.340 0.005 0.000 0.205 8 L C 2.278 178.987 176.870 -0.268 0.000 1.079 8 L CA 2.061 56.697 54.840 -0.340 0.000 0.752 8 L CB -0.696 40.966 42.059 -0.662 0.000 0.906 8 L HN 0.122 nan 8.230 nan 0.000 0.436 9 A N -0.157 122.559 122.820 -0.174 0.000 1.917 9 A HA -0.251 4.072 4.320 0.005 0.000 0.219 9 A C 2.440 179.987 177.584 -0.061 0.000 1.182 9 A CA 2.068 54.051 52.037 -0.089 0.000 0.633 9 A CB -0.577 18.404 19.000 -0.031 0.000 0.819 9 A HN 0.534 nan 8.150 nan 0.000 0.448 10 R N -1.267 119.207 120.500 -0.045 0.000 2.090 10 R HA -0.048 4.295 4.340 0.005 0.000 0.228 10 R C 2.264 178.542 176.300 -0.038 0.000 1.110 10 R CA 1.573 57.659 56.100 -0.024 0.000 0.973 10 R CB -0.646 29.651 30.300 -0.004 0.000 0.869 10 R HN 0.537 nan 8.270 nan 0.000 0.440 11 T N 1.846 116.368 114.554 -0.054 0.000 2.708 11 T HA -0.107 4.246 4.350 0.005 0.000 0.266 11 T C 1.906 176.533 174.700 -0.120 0.000 1.037 11 T CA 1.124 63.186 62.100 -0.064 0.000 1.146 11 T CB -0.160 68.669 68.868 -0.066 0.000 0.865 11 T HN 0.120 nan 8.240 nan 0.000 0.435 12 L N 0.543 121.664 121.223 -0.170 0.000 2.046 12 L HA -0.070 4.272 4.340 0.005 0.000 0.208 12 L C 2.717 179.508 176.870 -0.131 0.000 1.077 12 L CA 1.329 56.058 54.840 -0.184 0.000 0.747 12 L CB -0.464 41.486 42.059 -0.183 0.000 0.896 12 L HN 0.197 nan 8.230 nan 0.000 0.432 13 K N 0.319 120.675 120.400 -0.073 0.000 2.057 13 K HA -0.179 4.144 4.320 0.005 0.000 0.207 13 K C 2.305 178.883 176.600 -0.035 0.000 1.049 13 K CA 1.316 57.583 56.287 -0.033 0.000 0.931 13 K CB 0.028 32.524 32.500 -0.007 0.000 0.714 13 K HN 0.188 nan 8.250 nan 0.000 0.440 14 R N 0.204 120.680 120.500 -0.040 0.000 2.152 14 R HA -0.059 4.284 4.340 0.005 0.000 0.232 14 R C 1.944 178.217 176.300 -0.045 0.000 1.117 14 R CA 0.923 57.004 56.100 -0.031 0.000 0.981 14 R CB -0.137 30.149 30.300 -0.022 0.000 0.870 14 R HN 0.245 nan 8.270 nan 0.000 0.451 15 L N -0.201 120.975 121.223 -0.077 0.000 2.627 15 L HA 0.147 4.489 4.340 0.005 0.000 0.233 15 L C 0.906 177.703 176.870 -0.121 0.000 1.144 15 L CA 0.302 55.080 54.840 -0.103 0.000 0.892 15 L CB 0.244 42.220 42.059 -0.138 0.000 1.039 15 L HN 0.407 nan 8.230 nan 0.000 0.442 16 G N -0.707 108.045 108.800 -0.081 0.000 2.149 16 G HA2 -0.270 3.693 3.960 0.005 0.000 0.235 16 G HA3 -0.270 3.693 3.960 0.005 0.000 0.235 16 G C 0.774 175.648 174.900 -0.043 0.000 1.018 16 G CA 0.191 45.269 45.100 -0.037 0.000 0.728 16 G HN 0.125 nan 8.290 nan 0.000 0.508 17 M N 0.107 119.632 119.600 -0.125 0.000 2.447 17 M HA 0.129 4.611 4.480 0.005 0.000 0.264 17 M C 0.900 177.299 176.300 0.165 0.000 1.095 17 M CA 0.335 55.529 55.300 -0.176 0.000 1.125 17 M CB -0.545 31.694 32.600 -0.600 0.000 1.389 17 M HN 0.247 nan 8.290 nan 0.000 0.459 18 D N 1.320 121.802 120.400 0.137 0.000 2.346 18 D HA 0.281 4.924 4.640 0.005 0.000 0.267 18 D C 1.139 177.553 176.300 0.191 0.000 1.320 18 D CA 1.214 55.325 54.000 0.185 0.000 0.951 18 D CB -0.009 40.857 40.800 0.110 0.000 1.079 18 D HN 0.581 nan 8.370 nan 0.000 0.509 19 G N 3.669 112.606 108.800 0.227 0.000 2.143 19 G HA2 -0.331 3.631 3.960 0.005 0.000 0.249 19 G HA3 -0.331 3.631 3.960 0.005 0.000 0.249 19 G C 0.243 175.241 174.900 0.163 0.000 0.981 19 G CA 0.119 45.309 45.100 0.149 0.000 0.665 19 G HN 0.597 nan 8.290 nan 0.000 0.528 20 Y N 2.486 122.898 120.300 0.187 0.000 2.677 20 Y HA 0.366 4.918 4.550 0.005 0.000 0.335 20 Y C 1.463 177.444 175.900 0.135 0.000 1.162 20 Y CA 0.345 58.543 58.100 0.163 0.000 1.483 20 Y CB 0.334 38.915 38.460 0.201 0.000 1.209 20 Y HN 0.350 nan 8.280 nan 0.000 0.528 21 R N 4.149 124.380 120.500 -0.449 0.000 3.516 21 R HA -0.210 4.133 4.340 0.005 0.000 0.271 21 R C 1.009 177.229 176.300 -0.133 0.000 1.098 21 R CA 0.961 56.878 56.100 -0.304 0.000 0.732 21 R CB -2.260 27.872 30.300 -0.280 0.000 1.152 21 R HN 1.445 nan 8.270 nan 0.000 0.455 22 G N -0.640 108.109 108.800 -0.085 0.000 2.179 22 G HA2 -0.331 3.632 3.960 0.005 0.000 0.260 22 G HA3 -0.331 3.632 3.960 0.005 0.000 0.260 22 G C 0.261 175.125 174.900 -0.061 0.000 0.977 22 G CA 0.336 45.400 45.100 -0.059 0.000 0.641 22 G HN 0.414 nan 8.290 nan 0.000 0.533 23 I N 2.650 123.183 120.570 -0.061 0.000 2.304 23 I HA 0.409 4.582 4.170 0.005 0.000 0.291 23 I C 1.180 177.285 176.117 -0.020 0.000 1.018 23 I CA -0.210 60.986 61.300 -0.173 0.000 1.260 23 I CB 1.449 39.126 38.000 -0.538 0.000 1.390 23 I HN 0.315 nan 8.210 nan 0.000 0.475 24 S N 5.531 121.226 115.700 -0.008 0.000 2.584 24 S HA 0.095 4.568 4.470 0.005 0.000 0.270 24 S C 0.991 175.697 174.600 0.177 0.000 1.346 24 S CA -0.649 57.607 58.200 0.094 0.000 1.018 24 S CB 1.150 64.400 63.200 0.083 0.000 0.899 24 S HN 0.608 nan 8.310 nan 0.000 0.542 25 L N 2.263 123.628 121.223 0.238 0.000 2.042 25 L HA 0.005 4.348 4.340 0.005 0.000 0.210 25 L C 2.662 179.678 176.870 0.243 0.000 1.076 25 L CA 2.380 57.394 54.840 0.290 0.000 0.749 25 L CB -1.654 40.509 42.059 0.173 0.000 0.893 25 L HN 0.971 nan 8.230 nan 0.000 0.432 26 A N -0.714 122.219 122.820 0.187 0.000 1.940 26 A HA -0.242 4.081 4.320 0.005 0.000 0.219 26 A C 2.153 179.839 177.584 0.170 0.000 1.176 26 A CA 1.945 54.104 52.037 0.204 0.000 0.631 26 A CB -0.753 18.371 19.000 0.206 0.000 0.814 26 A HN 0.631 nan 8.150 nan 0.000 0.446 27 N N -1.191 117.591 118.700 0.136 0.000 2.188 27 N HA -0.171 4.572 4.740 0.005 0.000 0.184 27 N C 1.641 177.195 175.510 0.074 0.000 1.018 27 N CA 1.437 54.570 53.050 0.139 0.000 0.858 27 N CB -0.332 38.186 38.487 0.052 0.000 0.989 27 N HN 0.786 nan 8.380 nan 0.000 0.426 28 W N 1.086 122.402 121.300 0.027 0.000 2.388 28 W HA 0.031 4.693 4.660 0.004 0.000 0.294 28 W C 2.437 178.959 176.519 0.005 0.000 1.212 28 W CA 0.056 57.382 57.345 -0.031 0.000 1.271 28 W CB -0.113 29.322 29.460 -0.042 0.000 1.126 28 W HN -0.008 nan 8.180 nan 0.000 0.535 29 M N -0.701 119.025 119.600 0.210 0.000 2.086 29 M HA -0.205 4.278 4.480 0.005 0.000 0.261 29 M C 2.231 178.443 176.300 -0.147 0.000 1.067 29 M CA 1.272 56.615 55.300 0.072 0.000 1.116 29 M CB -1.958 30.697 32.600 0.091 0.000 1.348 29 M HN 0.191 nan 8.290 nan 0.000 0.407 30 c N 0.641 119.004 118.600 -0.394 0.000 2.413 30 c HA -0.160 4.413 4.570 0.005 0.000 0.277 30 c C 2.812 176.863 174.090 -0.066 0.000 1.265 30 c CA 0.829 56.788 56.329 -0.617 0.000 1.752 30 c CB -1.279 41.021 42.510 -0.350 0.000 1.998 30 c HN 0.518 nan 8.230 nan 0.000 0.489 31 L N 2.038 123.311 121.223 0.083 0.000 1.994 31 L HA 0.079 4.422 4.340 0.005 0.000 0.208 31 L C 2.694 179.612 176.870 0.081 0.000 1.071 31 L CA 2.688 57.595 54.840 0.110 0.000 0.745 31 L CB -1.097 40.944 42.059 -0.030 0.000 0.892 31 L HN 0.323 nan 8.230 nan 0.000 0.431 32 A N -0.577 122.318 122.820 0.125 0.000 1.908 32 A HA -0.270 4.053 4.320 0.005 0.000 0.218 32 A C 2.336 179.898 177.584 -0.037 0.000 1.181 32 A CA 2.044 54.123 52.037 0.070 0.000 0.627 32 A CB -0.670 18.367 19.000 0.062 0.000 0.818 32 A HN 0.472 nan 8.150 nan 0.000 0.445 33 K N -0.780 119.530 120.400 -0.150 0.000 2.009 33 K HA -0.180 4.142 4.320 0.005 0.000 0.210 33 K C 1.573 177.802 176.600 -0.618 0.000 1.049 33 K CA 2.007 57.891 56.287 -0.672 0.000 0.929 33 K CB -0.610 31.493 32.500 -0.663 0.000 0.714 33 K HN 0.646 nan 8.250 nan 0.000 0.440 34 W N 0.904 122.125 121.300 -0.132 0.000 2.518 34 W HA 0.038 4.699 4.660 0.002 0.000 0.273 34 W C 2.085 178.586 176.519 -0.031 0.000 1.247 34 W CA 0.201 57.504 57.345 -0.069 0.000 1.288 34 W CB 0.236 29.669 29.460 -0.044 0.000 1.107 34 W HN 0.110 nan 8.180 nan 0.000 0.586 35 E N -0.318 119.965 120.200 0.138 0.000 2.051 35 E HA -0.108 4.244 4.350 0.005 0.000 0.189 35 E C 1.976 178.616 176.600 0.068 0.000 0.979 35 E CA 1.830 58.308 56.400 0.129 0.000 0.803 35 E CB -0.438 29.332 29.700 0.117 0.000 0.761 35 E HN 0.300 nan 8.360 nan 0.000 0.451 36 S N -2.499 113.193 115.700 -0.013 0.000 2.817 36 S HA 0.322 4.795 4.470 0.005 0.000 0.262 36 S C 1.260 175.800 174.600 -0.099 0.000 1.051 36 S CA 0.470 58.653 58.200 -0.028 0.000 1.185 36 S CB 1.007 64.202 63.200 -0.008 0.000 1.152 36 S HN 0.242 nan 8.310 nan 0.000 0.653 37 G N 1.496 110.147 108.800 -0.248 0.000 2.198 37 G HA2 -0.327 3.636 3.960 0.005 0.000 0.260 37 G HA3 -0.327 3.636 3.960 0.005 0.000 0.260 37 G C 0.294 175.021 174.900 -0.287 0.000 1.025 37 G CA 0.120 44.974 45.100 -0.411 0.000 0.769 37 G HN 1.012 nan 8.290 nan 0.000 0.507 38 Y N -3.166 117.083 120.300 -0.086 0.000 4.569 38 Y HA -0.254 4.300 4.550 0.006 0.000 0.237 38 Y C 1.020 176.941 175.900 0.034 0.000 1.090 38 Y CA 0.338 58.407 58.100 -0.051 0.000 2.052 38 Y CB -1.706 36.759 38.460 0.010 0.000 1.621 38 Y HN 0.566 nan 8.280 nan 0.000 0.682 39 N N 1.502 120.272 118.700 0.116 0.000 2.457 39 N HA 0.171 4.913 4.740 0.005 0.000 0.250 39 N C 0.903 176.455 175.510 0.069 0.000 0.982 39 N CA 0.436 53.540 53.050 0.090 0.000 0.941 39 N CB 1.279 39.791 38.487 0.042 0.000 1.120 39 N HN 0.230 nan 8.380 nan 0.000 0.505 40 T N 1.146 115.758 114.554 0.097 0.000 2.962 40 T HA -0.030 4.323 4.350 0.005 0.000 0.270 40 T C 1.286 176.031 174.700 0.075 0.000 1.088 40 T CA 0.992 63.139 62.100 0.079 0.000 1.127 40 T CB -0.009 68.925 68.868 0.108 0.000 0.883 40 T HN 0.455 nan 8.240 nan 0.000 0.493 41 R N 1.080 121.619 120.500 0.064 0.000 2.334 41 R HA 0.500 4.843 4.340 0.005 0.000 0.220 41 R C 0.791 177.130 176.300 0.065 0.000 0.917 41 R CA -0.037 56.104 56.100 0.068 0.000 1.073 41 R CB 0.030 30.359 30.300 0.047 0.000 1.056 41 R HN 0.469 nan 8.270 nan 0.000 0.506 42 A N 1.603 124.458 122.820 0.059 0.000 2.511 42 A HA 0.200 4.523 4.320 0.005 0.000 0.242 42 A C 0.360 177.966 177.584 0.037 0.000 1.069 42 A CA 0.424 52.487 52.037 0.044 0.000 0.763 42 A CB 0.210 19.234 19.000 0.041 0.000 1.001 42 A HN 0.274 nan 8.150 nan 0.000 0.498 43 T N -0.253 114.299 114.554 -0.003 0.000 2.956 43 T HA 0.584 4.937 4.350 0.005 0.000 0.312 43 T C -1.008 173.662 174.700 -0.050 0.000 1.151 43 T CA -0.848 61.197 62.100 -0.091 0.000 1.024 43 T CB 1.415 70.192 68.868 -0.150 0.000 1.140 43 T HN 0.701 nan 8.240 nan 0.000 0.473 44 N N 0.984 119.645 118.700 -0.065 0.000 2.480 44 N HA 0.379 5.122 4.740 0.005 0.000 0.289 44 N C -1.711 173.819 175.510 0.034 0.000 1.073 44 N CA -0.722 52.334 53.050 0.010 0.000 0.885 44 N CB 1.400 39.907 38.487 0.034 0.000 1.421 44 N HN 0.806 nan 8.380 nan 0.000 0.503 45 Y N 3.196 123.462 120.300 -0.057 0.000 2.335 45 Y HA 0.378 4.929 4.550 0.003 0.000 0.331 45 Y C -0.458 175.436 175.900 -0.011 0.000 1.094 45 Y CA -0.483 57.591 58.100 -0.042 0.000 1.253 45 Y CB 0.688 39.130 38.460 -0.029 0.000 1.203 45 Y HN 0.484 nan 8.280 nan 0.000 0.508 46 N N 5.831 124.165 118.700 -0.609 0.000 2.609 46 N HA 0.201 4.944 4.740 0.005 0.000 0.234 46 N C 0.315 175.313 175.510 -0.853 0.000 1.001 46 N CA 0.190 52.944 53.050 -0.494 0.000 0.926 46 N CB 1.724 40.072 38.487 -0.233 0.000 1.130 46 N HN 0.878 nan 8.380 nan 0.000 0.510 47 A N 1.898 124.263 122.820 -0.757 0.000 2.019 47 A HA -0.065 4.257 4.320 0.005 0.000 0.219 47 A C 2.057 179.501 177.584 -0.233 0.000 1.164 47 A CA 1.862 53.592 52.037 -0.511 0.000 0.644 47 A CB -0.535 18.393 19.000 -0.120 0.000 0.805 47 A HN 0.598 nan 8.150 nan 0.000 0.449 48 G N 0.468 109.158 108.800 -0.184 0.000 2.418 48 G HA2 -0.220 3.742 3.960 0.005 0.000 0.217 48 G HA3 -0.220 3.742 3.960 0.005 0.000 0.217 48 G C 1.076 175.924 174.900 -0.087 0.000 1.158 48 G CA 1.378 46.419 45.100 -0.098 0.000 0.771 48 G HN 0.699 nan 8.290 nan 0.000 0.545 49 D N -1.266 119.064 120.400 -0.117 0.000 2.479 49 D HA 0.051 4.694 4.640 0.005 0.000 0.218 49 D C 0.802 177.055 176.300 -0.080 0.000 1.177 49 D CA -0.547 53.404 54.000 -0.083 0.000 0.830 49 D CB -0.301 40.458 40.800 -0.069 0.000 1.014 49 D HN 0.259 nan 8.370 nan 0.000 0.503 50 R N 0.125 120.555 120.500 -0.117 0.000 3.422 50 R HA -0.149 4.194 4.340 0.005 0.000 0.267 50 R C -0.279 176.068 176.300 0.078 0.000 1.074 50 R CA 0.971 57.079 56.100 0.013 0.000 0.718 50 R CB -2.649 27.711 30.300 0.100 0.000 1.157 50 R HN 0.521 nan 8.270 nan 0.000 0.440 51 S N -1.573 114.114 115.700 -0.022 0.000 2.689 51 S HA 0.772 5.245 4.470 0.005 0.000 0.306 51 S C -0.044 174.615 174.600 0.098 0.000 1.104 51 S CA -0.679 57.556 58.200 0.057 0.000 0.973 51 S CB 2.935 66.134 63.200 -0.002 0.000 1.121 51 S HN 0.093 nan 8.310 nan 0.000 0.523 52 T N 1.581 116.227 114.554 0.153 0.000 2.893 52 T HA 0.493 4.846 4.350 0.005 0.000 0.293 52 T C -1.750 172.928 174.700 -0.037 0.000 1.027 52 T CA -0.747 61.368 62.100 0.025 0.000 0.988 52 T CB 1.375 70.184 68.868 -0.099 0.000 1.043 52 T HN 0.630 nan 8.240 nan 0.000 0.461 53 D N 1.919 122.259 120.400 -0.100 0.000 2.232 53 D HA 0.355 4.997 4.640 0.005 0.000 0.242 53 D C -0.795 175.439 176.300 -0.109 0.000 1.093 53 D CA 0.013 54.042 54.000 0.048 0.000 0.845 53 D CB 1.106 41.972 40.800 0.110 0.000 1.124 53 D HN 0.437 nan 8.370 nan 0.000 0.467 54 Y N 0.352 120.764 120.300 0.187 0.000 2.429 54 Y HA 0.485 5.039 4.550 0.006 0.000 0.342 54 Y C 1.286 177.277 175.900 0.152 0.000 1.004 54 Y CA -0.326 57.867 58.100 0.155 0.000 1.075 54 Y CB 2.053 40.599 38.460 0.142 0.000 1.214 54 Y HN 0.635 nan 8.280 nan 0.000 0.455 55 G N 1.865 110.821 108.800 0.260 0.000 2.698 55 G HA2 -0.327 3.636 3.960 0.005 0.000 0.233 55 G HA3 -0.327 3.636 3.960 0.005 0.000 0.233 55 G C 0.679 175.617 174.900 0.063 0.000 1.352 55 G CA 0.098 45.290 45.100 0.153 0.000 0.879 55 G HN 0.888 nan 8.290 nan 0.000 0.567 56 I N -0.545 119.979 120.570 -0.076 0.000 2.454 56 I HA 0.017 4.190 4.170 0.005 0.000 0.254 56 I C 2.012 177.947 176.117 -0.304 0.000 1.156 56 I CA 1.771 62.918 61.300 -0.255 0.000 1.433 56 I CB -0.149 37.566 38.000 -0.475 0.000 1.082 56 I HN 0.406 nan 8.210 nan 0.000 0.432 57 F N 0.215 120.198 119.950 0.056 0.000 2.695 57 F HA 0.197 4.727 4.527 0.005 0.000 0.303 57 F C 0.559 176.497 175.800 0.229 0.000 1.091 57 F CA -0.506 57.514 58.000 0.033 0.000 1.300 57 F CB 0.232 39.250 39.000 0.030 0.000 1.071 57 F HN -0.051 nan 8.300 nan 0.000 0.578 58 Q N 1.480 121.492 119.800 0.353 0.000 2.447 58 Q HA -0.201 4.142 4.340 0.005 0.000 0.348 58 Q C -0.380 175.905 176.000 0.474 0.000 1.421 58 Q CA 0.700 56.712 55.803 0.350 0.000 0.978 58 Q CB -1.689 27.224 28.738 0.293 0.000 1.191 58 Q HN 0.525 nan 8.270 nan 0.000 0.371 59 I N 1.200 122.053 120.570 0.471 0.000 2.395 59 I HA 0.100 4.272 4.170 0.005 0.000 0.289 59 I C 1.230 177.620 176.117 0.455 0.000 1.023 59 I CA -0.132 61.426 61.300 0.431 0.000 1.350 59 I CB 0.749 38.959 38.000 0.350 0.000 1.409 59 I HN 0.183 nan 8.210 nan 0.000 0.507 60 N N 3.851 122.841 118.700 0.483 0.000 2.497 60 N HA -0.003 4.739 4.740 0.005 0.000 0.271 60 N C 1.049 176.811 175.510 0.420 0.000 1.142 60 N CA -0.060 53.257 53.050 0.446 0.000 0.965 60 N CB 1.225 39.950 38.487 0.396 0.000 1.077 60 N HN 0.710 nan 8.380 nan 0.000 0.462 61 S N 3.457 119.355 115.700 0.330 0.000 2.474 61 S HA -0.133 4.340 4.470 0.005 0.000 0.235 61 S C 1.739 176.347 174.600 0.013 0.000 0.997 61 S CA 0.453 58.783 58.200 0.216 0.000 0.949 61 S CB -0.034 63.341 63.200 0.291 0.000 0.766 61 S HN 0.714 nan 8.310 nan 0.000 0.517 62 R N 0.125 120.552 120.500 -0.122 0.000 2.115 62 R HA -0.054 4.289 4.340 0.005 0.000 0.230 62 R C 1.117 177.030 176.300 -0.646 0.000 1.111 62 R CA 1.626 57.439 56.100 -0.479 0.000 0.976 62 R CB -0.156 29.651 30.300 -0.822 0.000 0.870 62 R HN 0.626 nan 8.270 nan 0.000 0.445 63 Y N -3.594 116.533 120.300 -0.288 0.000 2.652 63 Y HA 0.183 4.736 4.550 0.004 0.000 0.275 63 Y C 1.268 176.760 175.900 -0.679 0.000 1.133 63 Y CA -0.525 57.198 58.100 -0.629 0.000 1.246 63 Y CB -0.120 37.689 38.460 -1.085 0.000 1.334 63 Y HN -0.005 nan 8.280 nan 0.000 0.493 64 W N 0.269 121.649 121.300 0.134 0.000 2.640 64 W HA 0.269 4.931 4.660 0.004 0.000 0.271 64 W C 0.541 177.064 176.519 0.007 0.000 1.218 64 W CA 0.099 57.477 57.345 0.055 0.000 1.382 64 W CB 0.131 29.636 29.460 0.075 0.000 1.067 64 W HN 0.013 nan 8.180 nan 0.000 0.590 65 c N -0.409 118.311 118.600 0.200 0.000 2.994 65 c HA 0.664 5.237 4.570 0.005 0.000 0.304 65 c C -0.569 173.524 174.090 0.005 0.000 1.273 65 c CA -1.363 55.011 56.329 0.074 0.000 1.537 65 c CB 0.974 43.508 42.510 0.040 0.000 2.001 65 c HN 0.164 nan 8.230 nan 0.000 0.471 66 N N 0.962 119.643 118.700 -0.032 0.000 2.419 66 N HA 0.481 5.224 4.740 0.005 0.000 0.277 66 N C 0.040 175.516 175.510 -0.057 0.000 1.006 66 N CA -0.089 52.940 53.050 -0.035 0.000 0.923 66 N CB 1.106 39.578 38.487 -0.026 0.000 1.140 66 N HN 0.870 nan 8.380 nan 0.000 0.488 67 D N 1.887 122.273 120.400 -0.023 0.000 2.500 67 D HA 0.181 4.824 4.640 0.005 0.000 0.217 67 D C 1.061 177.373 176.300 0.020 0.000 1.159 67 D CA 0.187 54.183 54.000 -0.007 0.000 0.828 67 D CB -0.443 40.396 40.800 0.066 0.000 1.039 67 D HN 0.684 nan 8.370 nan 0.000 0.512 68 G N 2.062 110.868 108.800 0.011 0.000 2.186 68 G HA2 -0.401 3.562 3.960 0.005 0.000 0.266 68 G HA3 -0.401 3.562 3.960 0.005 0.000 0.266 68 G C 0.762 175.673 174.900 0.020 0.000 0.982 68 G CA 1.053 46.159 45.100 0.011 0.000 0.670 68 G HN 0.641 nan 8.290 nan 0.000 0.533 69 K N -1.041 119.381 120.400 0.038 0.000 2.501 69 K HA 0.359 4.681 4.320 0.005 0.000 0.204 69 K C -0.097 176.538 176.600 0.058 0.000 1.067 69 K CA 0.060 56.373 56.287 0.044 0.000 1.060 69 K CB 0.605 33.135 32.500 0.049 0.000 0.873 69 K HN 0.142 nan 8.250 nan 0.000 0.540 70 T N 3.786 118.366 114.554 0.043 0.000 2.770 70 T HA 0.316 4.669 4.350 0.005 0.000 0.297 70 T C -2.730 171.961 174.700 -0.015 0.000 0.997 70 T CA -1.680 60.436 62.100 0.026 0.000 0.949 70 T CB 1.416 70.295 68.868 0.019 0.000 0.941 70 T HN 0.002 nan 8.240 nan 0.000 0.457 71 P HA 0.205 nan 4.420 nan 0.000 0.261 71 P C 1.075 178.339 177.300 -0.060 0.000 1.183 71 P CA 0.571 63.654 63.100 -0.029 0.000 0.761 71 P CB 0.134 31.823 31.700 -0.020 0.000 0.785 72 G N 2.230 110.997 108.800 -0.055 0.000 2.233 72 G HA2 -0.163 3.800 3.960 0.005 0.000 0.270 72 G HA3 -0.163 3.800 3.960 0.005 0.000 0.270 72 G C 0.498 175.332 174.900 -0.110 0.000 1.011 72 G CA 0.096 45.154 45.100 -0.070 0.000 0.762 72 G HN 0.859 nan 8.290 nan 0.000 0.511 73 A N -1.209 121.540 122.820 -0.119 0.000 2.313 73 A HA 0.870 5.192 4.320 0.005 0.000 0.261 73 A C 0.844 178.345 177.584 -0.140 0.000 1.090 73 A CA 0.283 52.216 52.037 -0.173 0.000 0.807 73 A CB 1.052 19.963 19.000 -0.149 0.000 1.055 73 A HN 1.836 nan 8.150 nan 0.000 0.492 74 V N -1.145 118.665 119.914 -0.174 0.000 3.166 74 V HA 0.748 4.871 4.120 0.005 0.000 0.317 74 V C -0.277 175.727 176.094 -0.151 0.000 1.136 74 V CA -0.903 61.310 62.300 -0.144 0.000 1.035 74 V CB 1.971 33.709 31.823 -0.142 0.000 1.110 74 V HN 0.811 nan 8.190 nan 0.000 0.450 75 N N 0.211 118.807 118.700 -0.174 0.000 2.791 75 N HA 0.547 5.290 4.740 0.005 0.000 0.265 75 N C 0.483 175.763 175.510 -0.385 0.000 1.580 75 N CA 0.218 53.155 53.050 -0.189 0.000 0.809 75 N CB 1.040 39.440 38.487 -0.144 0.000 1.178 75 N HN 0.989 nan 8.380 nan 0.000 0.499 76 A N 0.345 123.017 122.820 -0.247 0.000 1.969 76 A HA -0.068 4.255 4.320 0.005 0.000 0.218 76 A C 1.778 179.337 177.584 -0.043 0.000 1.169 76 A CA 1.048 52.970 52.037 -0.191 0.000 0.635 76 A CB -0.367 18.574 19.000 -0.098 0.000 0.810 76 A HN 0.643 nan 8.150 nan 0.000 0.445 77 c N -1.535 117.131 118.600 0.111 0.000 2.626 77 c HA 0.242 4.814 4.570 0.005 0.000 0.266 77 c C 0.603 174.796 174.090 0.173 0.000 1.317 77 c CA -0.023 56.417 56.329 0.185 0.000 1.716 77 c CB -2.105 40.524 42.510 0.199 0.000 1.819 77 c HN 0.790 nan 8.230 nan 0.000 0.578 78 H N -0.643 118.484 119.070 0.094 0.000 2.626 78 H HA -0.153 4.406 4.556 0.005 0.000 0.317 78 H C -0.400 174.954 175.328 0.044 0.000 1.140 78 H CA 0.541 56.623 56.048 0.056 0.000 1.134 78 H CB -1.650 28.139 29.762 0.045 0.000 1.486 78 H HN 0.483 nan 8.280 nan 0.000 0.417 79 L N -0.352 120.926 121.223 0.091 0.000 2.371 79 L HA 0.457 4.800 4.340 0.005 0.000 0.262 79 L C 0.370 177.248 176.870 0.014 0.000 1.006 79 L CA -0.969 53.907 54.840 0.059 0.000 0.818 79 L CB 2.141 44.236 42.059 0.060 0.000 1.354 79 L HN 0.237 nan 8.230 nan 0.000 0.415 80 S N -0.185 115.510 115.700 -0.008 0.000 2.565 80 S HA 0.084 4.557 4.470 0.005 0.000 0.276 80 S C 1.073 175.607 174.600 -0.111 0.000 1.326 80 S CA -0.697 57.473 58.200 -0.050 0.000 1.045 80 S CB 1.034 64.213 63.200 -0.036 0.000 0.918 80 S HN 0.725 nan 8.310 nan 0.000 0.505 81 c N 3.560 122.020 118.600 -0.234 0.000 2.422 81 c HA -0.018 4.554 4.570 0.005 0.000 0.286 81 c C 3.006 176.859 174.090 -0.393 0.000 1.412 81 c CA 0.948 56.976 56.329 -0.501 0.000 1.786 81 c CB -2.017 39.778 42.510 -1.192 0.000 1.835 81 c HN 1.000 nan 8.230 nan 0.000 0.533 82 S N 1.200 116.777 115.700 -0.204 0.000 2.382 82 S HA -0.138 4.335 4.470 0.005 0.000 0.228 82 S C 2.059 176.640 174.600 -0.031 0.000 1.027 82 S CA 1.492 59.645 58.200 -0.078 0.000 0.991 82 S CB -0.271 62.906 63.200 -0.037 0.000 0.823 82 S HN 0.646 nan 8.310 nan 0.000 0.469 83 A N 0.995 123.796 122.820 -0.032 0.000 2.076 83 A HA 0.086 4.408 4.320 0.005 0.000 0.220 83 A C 1.851 179.451 177.584 0.028 0.000 1.160 83 A CA 1.167 53.206 52.037 0.004 0.000 0.653 83 A CB -0.579 18.427 19.000 0.010 0.000 0.801 83 A HN 0.624 nan 8.150 nan 0.000 0.455 84 L N -1.128 120.111 121.223 0.027 0.000 2.611 84 L HA 0.213 4.556 4.340 0.005 0.000 0.229 84 L C 0.941 177.884 176.870 0.121 0.000 1.137 84 L CA 0.008 54.903 54.840 0.091 0.000 0.901 84 L CB -0.046 42.096 42.059 0.140 0.000 1.098 84 L HN 0.287 nan 8.230 nan 0.000 0.456 85 L N -0.699 120.580 121.223 0.094 0.000 2.959 85 L HA 0.230 4.573 4.340 0.005 0.000 0.259 85 L C 0.438 177.349 176.870 0.069 0.000 1.185 85 L CA -0.093 54.811 54.840 0.107 0.000 0.998 85 L CB 0.348 42.485 42.059 0.130 0.000 1.337 85 L HN 0.297 nan 8.230 nan 0.000 0.555 86 Q N -0.036 119.797 119.800 0.056 0.000 2.312 86 Q HA 0.058 4.400 4.340 0.005 0.000 0.236 86 Q C 0.119 176.148 176.000 0.048 0.000 0.965 86 Q CA -0.513 55.314 55.803 0.041 0.000 0.894 86 Q CB 1.388 30.146 28.738 0.034 0.000 1.225 86 Q HN 0.009 nan 8.270 nan 0.000 0.478 87 D N 0.331 120.746 120.400 0.024 0.000 2.178 87 D HA -0.116 4.527 4.640 0.005 0.000 0.202 87 D C 0.201 176.537 176.300 0.061 0.000 0.974 87 D CA 1.002 55.004 54.000 0.004 0.000 0.841 87 D CB 0.050 40.813 40.800 -0.061 0.000 0.953 87 D HN 0.385 nan 8.370 nan 0.000 0.478 88 N N 1.220 119.952 118.700 0.053 0.000 2.411 88 N HA 0.023 4.766 4.740 0.005 0.000 0.259 88 N C 0.889 176.447 175.510 0.080 0.000 1.103 88 N CA -0.104 52.991 53.050 0.075 0.000 0.954 88 N CB 0.864 39.373 38.487 0.037 0.000 1.085 88 N HN 0.112 nan 8.380 nan 0.000 0.485 89 I N 1.467 122.094 120.570 0.096 0.000 3.812 89 I HA 0.176 4.348 4.170 0.005 0.000 0.320 89 I C 1.621 177.740 176.117 0.002 0.000 1.276 89 I CA -0.267 61.049 61.300 0.026 0.000 1.164 89 I CB -0.004 37.949 38.000 -0.077 0.000 1.009 89 I HN 0.333 nan 8.210 nan 0.000 0.431 90 A N 2.017 124.840 122.820 0.004 0.000 1.892 90 A HA -0.238 4.084 4.320 0.005 0.000 0.218 90 A C 1.971 179.547 177.584 -0.013 0.000 1.188 90 A CA 2.331 54.358 52.037 -0.018 0.000 0.631 90 A CB -0.625 18.367 19.000 -0.012 0.000 0.822 90 A HN 0.486 nan 8.150 nan 0.000 0.447 91 D N -0.254 120.152 120.400 0.010 0.000 2.117 91 D HA -0.027 4.616 4.640 0.005 0.000 0.198 91 D C 2.251 178.574 176.300 0.037 0.000 0.982 91 D CA 1.445 55.458 54.000 0.020 0.000 0.828 91 D CB -0.396 40.422 40.800 0.029 0.000 0.967 91 D HN 0.431 nan 8.370 nan 0.000 0.464 92 A N 0.574 123.434 122.820 0.067 0.000 1.933 92 A HA -0.116 4.207 4.320 0.005 0.000 0.218 92 A C 2.510 180.189 177.584 0.158 0.000 1.175 92 A CA 0.988 53.114 52.037 0.149 0.000 0.628 92 A CB -0.593 18.506 19.000 0.164 0.000 0.814 92 A HN 0.143 nan 8.150 nan 0.000 0.444 93 V N -0.323 119.629 119.914 0.064 0.000 2.427 93 V HA -0.189 3.933 4.120 0.005 0.000 0.248 93 V C 3.014 178.966 176.094 -0.236 0.000 1.051 93 V CA 1.710 63.941 62.300 -0.115 0.000 1.048 93 V CB -0.998 30.721 31.823 -0.173 0.000 0.666 93 V HN 0.604 nan 8.190 nan 0.000 0.456 94 A N -1.319 121.420 122.820 -0.136 0.000 1.933 94 A HA -0.280 4.042 4.320 0.005 0.000 0.218 94 A C 2.387 179.910 177.584 -0.102 0.000 1.175 94 A CA 2.055 54.016 52.037 -0.128 0.000 0.628 94 A CB -1.087 17.882 19.000 -0.052 0.000 0.814 94 A HN 0.591 nan 8.150 nan 0.000 0.444 95 c N -0.961 117.607 118.600 -0.054 0.000 2.466 95 c HA 0.198 4.771 4.570 0.005 0.000 0.278 95 c C 3.181 177.180 174.090 -0.150 0.000 1.288 95 c CA 0.957 57.264 56.329 -0.037 0.000 1.722 95 c CB -1.228 41.309 42.510 0.045 0.000 2.017 95 c HN 0.671 nan 8.230 nan 0.000 0.488 96 A N 0.072 122.775 122.820 -0.195 0.000 1.972 96 A HA -0.168 4.155 4.320 0.005 0.000 0.219 96 A C 2.186 179.674 177.584 -0.159 0.000 1.169 96 A CA 1.694 53.587 52.037 -0.241 0.000 0.635 96 A CB -0.506 17.991 19.000 -0.837 0.000 0.810 96 A HN 0.751 nan 8.150 nan 0.000 0.446 97 K N -0.920 119.296 120.400 -0.305 0.000 2.057 97 K HA -0.134 4.189 4.320 0.005 0.000 0.206 97 K C 2.320 178.921 176.600 0.002 0.000 1.050 97 K CA 1.378 57.490 56.287 -0.292 0.000 0.935 97 K CB -0.113 31.990 32.500 -0.663 0.000 0.715 97 K HN 0.337 nan 8.250 nan 0.000 0.439 98 R N 1.333 121.802 120.500 -0.052 0.000 2.081 98 R HA -0.097 4.246 4.340 0.005 0.000 0.235 98 R C 1.822 178.074 176.300 -0.081 0.000 1.131 98 R CA 1.409 57.522 56.100 0.022 0.000 0.960 98 R CB -0.813 29.534 30.300 0.078 0.000 0.856 98 R HN -0.040 nan 8.270 nan 0.000 0.436 99 V N 0.753 120.421 119.914 -0.411 0.000 2.287 99 V HA -0.243 3.880 4.120 0.005 0.000 0.248 99 V C 2.279 178.206 176.094 -0.278 0.000 1.053 99 V CA 1.938 63.757 62.300 -0.803 0.000 1.027 99 V CB -0.718 30.422 31.823 -1.139 0.000 0.646 99 V HN 0.463 nan 8.190 nan 0.000 0.447 100 V N -1.575 118.317 119.914 -0.037 0.000 3.380 100 V HA 0.002 4.125 4.120 0.005 0.000 0.268 100 V C 2.083 178.218 176.094 0.068 0.000 1.168 100 V CA 1.184 63.513 62.300 0.049 0.000 1.156 100 V CB -1.020 30.904 31.823 0.168 0.000 0.785 100 V HN 0.418 nan 8.190 nan 0.000 0.487 101 R N 0.509 121.069 120.500 0.101 0.000 2.323 101 R HA 0.099 4.442 4.340 0.005 0.000 0.198 101 R C 0.085 176.421 176.300 0.059 0.000 0.988 101 R CA 0.308 56.463 56.100 0.092 0.000 1.041 101 R CB -0.120 30.258 30.300 0.129 0.000 0.926 101 R HN 0.559 nan 8.270 nan 0.000 0.476 102 D N -0.073 120.359 120.400 0.053 0.000 2.387 102 D HA 0.080 4.723 4.640 0.005 0.000 0.251 102 D C -1.210 175.090 176.300 0.000 0.000 1.141 102 D CA -2.009 52.019 54.000 0.047 0.000 0.987 102 D CB 0.715 41.569 40.800 0.091 0.000 1.116 102 D HN -0.160 nan 8.370 nan 0.000 0.491 103 P HA -0.196 nan 4.420 nan 0.000 0.217 103 P C 0.817 178.094 177.300 -0.038 0.000 1.151 103 P CA 1.458 64.544 63.100 -0.023 0.000 0.849 103 P CB 0.371 32.058 31.700 -0.021 0.000 0.787 104 Q N -0.851 118.920 119.800 -0.048 0.000 2.172 104 Q HA 0.118 4.461 4.340 0.005 0.000 0.200 104 Q C 1.469 177.407 176.000 -0.103 0.000 0.964 104 Q CA 0.787 56.552 55.803 -0.064 0.000 0.855 104 Q CB -0.334 28.364 28.738 -0.068 0.000 0.918 104 Q HN 0.296 nan 8.270 nan 0.000 0.444 105 G N 1.261 109.995 108.800 -0.110 0.000 2.528 105 G HA2 -0.359 3.603 3.960 0.005 0.000 0.262 105 G HA3 -0.359 3.603 3.960 0.005 0.000 0.262 105 G C 0.439 175.207 174.900 -0.219 0.000 1.200 105 G CA 0.034 45.041 45.100 -0.155 0.000 0.951 105 G HN 0.312 nan 8.290 nan 0.000 0.566 106 I N 1.619 121.937 120.570 -0.420 0.000 2.700 106 I HA 0.012 4.184 4.170 0.005 0.000 0.261 106 I C 2.565 178.404 176.117 -0.463 0.000 1.219 106 I CA 1.820 62.741 61.300 -0.633 0.000 1.463 106 I CB -0.218 36.961 38.000 -1.369 0.000 1.092 106 I HN 0.483 nan 8.210 nan 0.000 0.452 107 R N 0.143 120.449 120.500 -0.324 0.000 2.328 107 R HA 0.013 4.355 4.340 0.005 0.000 0.207 107 R C 2.274 178.602 176.300 0.047 0.000 1.056 107 R CA 0.777 56.875 56.100 -0.003 0.000 1.016 107 R CB -0.407 29.910 30.300 0.029 0.000 0.872 107 R HN 0.451 nan 8.270 nan 0.000 0.471 108 A N 0.724 123.505 122.820 -0.066 0.000 1.948 108 A HA -0.149 4.174 4.320 0.005 0.000 0.220 108 A C 0.379 177.865 177.584 -0.162 0.000 1.177 108 A CA 0.766 52.678 52.037 -0.208 0.000 0.636 108 A CB -0.251 18.438 19.000 -0.519 0.000 0.815 108 A HN 0.307 nan 8.150 nan 0.000 0.449 109 W N 0.240 121.557 121.300 0.029 0.000 2.342 109 W HA 0.370 5.032 4.660 0.004 0.000 0.310 109 W C 0.706 177.320 176.519 0.158 0.000 1.128 109 W CA -0.749 56.660 57.345 0.107 0.000 1.322 109 W CB 1.016 30.557 29.460 0.135 0.000 1.251 109 W HN 0.014 nan 8.180 nan 0.000 0.439 110 V N 3.770 123.862 119.914 0.296 0.000 2.469 110 V HA -0.336 3.787 4.120 0.005 0.000 0.251 110 V C 2.284 178.503 176.094 0.208 0.000 1.064 110 V CA 2.478 64.904 62.300 0.211 0.000 1.066 110 V CB -1.026 30.876 31.823 0.132 0.000 0.667 110 V HN 0.720 nan 8.190 nan 0.000 0.461 111 A N -0.955 122.023 122.820 0.263 0.000 1.972 111 A HA -0.269 4.053 4.320 0.005 0.000 0.219 111 A C 1.938 179.605 177.584 0.138 0.000 1.169 111 A CA 1.783 53.926 52.037 0.177 0.000 0.635 111 A CB -0.813 18.329 19.000 0.236 0.000 0.810 111 A HN 0.753 nan 8.150 nan 0.000 0.446 112 W N 0.832 122.188 121.300 0.093 0.000 2.381 112 W HA -0.157 4.506 4.660 0.005 0.000 0.301 112 W C 2.321 178.835 176.519 -0.008 0.000 1.205 112 W CA 1.858 59.219 57.345 0.027 0.000 1.285 112 W CB -0.093 29.391 29.460 0.040 0.000 1.133 112 W HN 0.254 nan 8.180 nan 0.000 0.521 113 R N 0.005 120.611 120.500 0.175 0.000 2.073 113 R HA -0.184 4.159 4.340 0.005 0.000 0.234 113 R C 1.903 178.080 176.300 -0.204 0.000 1.134 113 R CA 1.793 57.875 56.100 -0.030 0.000 0.952 113 R CB -0.940 29.433 30.300 0.123 0.000 0.850 113 R HN 0.212 nan 8.270 nan 0.000 0.433 114 N N 0.381 118.994 118.700 -0.146 0.000 2.120 114 N HA -0.116 4.627 4.740 0.005 0.000 0.188 114 N C 1.498 176.804 175.510 -0.340 0.000 1.024 114 N CA 1.230 54.158 53.050 -0.204 0.000 0.852 114 N CB -0.043 38.344 38.487 -0.167 0.000 1.003 114 N HN 0.205 nan 8.380 nan 0.000 0.424 115 R N -1.021 119.215 120.500 -0.439 0.000 2.404 115 R HA 0.317 4.659 4.340 0.005 0.000 0.237 115 R C 0.868 176.891 176.300 -0.461 0.000 0.907 115 R CA 0.146 55.877 56.100 -0.615 0.000 1.063 115 R CB 0.287 29.884 30.300 -1.171 0.000 1.134 115 R HN 0.283 nan 8.270 nan 0.000 0.529 116 c N -0.371 117.873 118.600 -0.593 0.000 3.054 116 c HA 0.163 4.736 4.570 0.005 0.000 0.527 116 c C 1.173 174.732 174.090 -0.885 0.000 1.347 116 c CA -0.437 55.483 56.329 -0.682 0.000 2.453 116 c CB 0.149 42.111 42.510 -0.913 0.000 3.406 116 c HN 0.370 nan 8.230 nan 0.000 0.562 117 Q N 2.242 121.253 119.800 -1.314 0.000 2.300 117 Q HA 0.042 4.384 4.340 0.005 0.000 0.280 117 Q C -0.070 175.672 176.000 -0.430 0.000 1.033 117 Q CA 0.861 56.042 55.803 -1.036 0.000 0.903 117 Q CB -0.102 28.134 28.738 -0.836 0.000 1.195 117 Q HN 0.660 nan 8.270 nan 0.000 0.386 118 N N 1.753 120.313 118.700 -0.235 0.000 2.708 118 N HA -0.238 4.505 4.740 0.005 0.000 0.249 118 N C -1.042 174.400 175.510 -0.114 0.000 1.097 118 N CA 0.577 53.555 53.050 -0.120 0.000 0.710 118 N CB -0.350 38.083 38.487 -0.090 0.000 1.032 118 N HN 0.526 nan 8.380 nan 0.000 0.551 119 R N 0.181 120.605 120.500 -0.127 0.000 2.923 119 R HA 0.323 4.666 4.340 0.005 0.000 0.252 119 R C -0.537 175.755 176.300 -0.013 0.000 1.130 119 R CA -0.717 55.337 56.100 -0.077 0.000 1.043 119 R CB 0.608 30.849 30.300 -0.099 0.000 1.205 119 R HN 0.010 nan 8.270 nan 0.000 0.495 120 D N 2.209 122.619 120.400 0.016 0.000 2.441 120 D HA 0.095 4.737 4.640 0.005 0.000 0.221 120 D C 0.834 177.189 176.300 0.092 0.000 1.156 120 D CA -0.081 53.941 54.000 0.038 0.000 0.896 120 D CB 0.864 41.672 40.800 0.013 0.000 1.028 120 D HN 0.335 nan 8.370 nan 0.000 0.509 121 V N 1.852 121.858 119.914 0.154 0.000 3.647 121 V HA 0.199 4.321 4.120 0.005 0.000 0.279 121 V C 1.974 178.234 176.094 0.277 0.000 1.314 121 V CA -0.019 62.483 62.300 0.338 0.000 1.125 121 V CB -0.284 31.757 31.823 0.364 0.000 0.907 121 V HN 0.251 nan 8.190 nan 0.000 0.434 122 R N 1.842 122.418 120.500 0.128 0.000 2.117 122 R HA -0.234 4.109 4.340 0.005 0.000 0.243 122 R C 2.477 178.809 176.300 0.053 0.000 1.143 122 R CA 2.342 58.497 56.100 0.091 0.000 0.968 122 R CB -0.468 29.862 30.300 0.050 0.000 0.863 122 R HN 0.886 nan 8.270 nan 0.000 0.444 123 Q N -0.403 119.372 119.800 -0.042 0.000 2.217 123 Q HA -0.246 4.097 4.340 0.005 0.000 0.209 123 Q C 1.233 177.145 176.000 -0.146 0.000 0.988 123 Q CA 1.874 57.589 55.803 -0.146 0.000 0.878 123 Q CB -0.601 27.968 28.738 -0.281 0.000 0.909 123 Q HN 0.440 nan 8.270 nan 0.000 0.424 124 Y N 1.075 121.422 120.300 0.078 0.000 2.421 124 Y HA -0.070 4.482 4.550 0.003 0.000 0.292 124 Y C 2.170 178.109 175.900 0.064 0.000 1.136 124 Y CA 1.164 59.319 58.100 0.092 0.000 1.255 124 Y CB 0.255 38.791 38.460 0.127 0.000 0.991 124 Y HN 0.263 nan 8.280 nan 0.000 0.552 125 V N -3.516 116.502 119.914 0.175 0.000 3.380 125 V HA 0.240 4.363 4.120 0.005 0.000 0.307 125 V C 0.176 176.309 176.094 0.066 0.000 1.434 125 V CA -0.438 61.929 62.300 0.111 0.000 1.075 125 V CB -0.144 31.747 31.823 0.113 0.000 0.954 125 V HN -0.054 nan 8.190 nan 0.000 0.444 126 Q N 1.909 121.738 119.800 0.048 0.000 2.311 126 Q HA 0.418 4.760 4.340 0.005 0.000 0.272 126 Q C 1.385 177.399 176.000 0.022 0.000 1.012 126 Q CA 1.150 56.969 55.803 0.027 0.000 0.891 126 Q CB 0.694 29.438 28.738 0.009 0.000 1.201 126 Q HN 0.995 nan 8.270 nan 0.000 0.391 127 G N 1.840 110.652 108.800 0.019 0.000 2.162 127 G HA2 -0.317 3.646 3.960 0.005 0.000 0.260 127 G HA3 -0.317 3.646 3.960 0.005 0.000 0.260 127 G C 0.683 175.592 174.900 0.016 0.000 0.976 127 G CA 0.232 45.342 45.100 0.015 0.000 0.655 127 G HN 0.663 nan 8.290 nan 0.000 0.533 128 c N 0.586 119.199 118.600 0.021 0.000 2.696 128 c HA 0.545 5.117 4.570 0.005 0.000 0.264 128 c C 2.280 176.379 174.090 0.016 0.000 1.288 128 c CA 0.478 56.818 56.329 0.017 0.000 1.717 128 c CB -0.894 41.628 42.510 0.020 0.000 1.893 128 c HN 2.058 nan 8.230 nan 0.000 0.577 129 G N 1.542 110.352 108.800 0.018 0.000 2.221 129 G HA2 -0.160 3.803 3.960 0.005 0.000 0.265 129 G HA3 -0.160 3.803 3.960 0.005 0.000 0.265 129 G C 0.019 174.930 174.900 0.018 0.000 1.041 129 G CA 0.635 45.745 45.100 0.016 0.000 0.807 129 G HN 0.888 nan 8.290 nan 0.000 0.502 130 V N 0.000 119.928 119.914 0.024 0.000 2.409 130 V HA 0.000 4.123 4.120 0.005 0.000 0.244 130 V CA 0.000 62.317 62.300 0.028 0.000 1.235 130 V CB 0.000 31.842 31.823 0.031 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556