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 1gf8_1_A DATA FIRST_RESID 1 DATA SEQUENCE KSFERcELAR 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 0.000 176.554 176.600 -0.077 0.000 0.988 1 K CA 0.000 56.217 56.287 -0.116 0.000 0.838 1 K CB 0.000 32.348 32.500 -0.253 0.000 1.064 2 S N 1.611 117.267 115.700 -0.073 0.000 2.433 2 S HA 0.520 4.993 4.470 0.004 0.000 0.310 2 S C -0.936 173.671 174.600 0.012 0.000 1.097 2 S CA -0.668 57.553 58.200 0.036 0.000 1.103 2 S CB -0.005 63.219 63.200 0.040 0.000 0.992 2 S HN 0.357 nan 8.310 nan 0.000 0.469 3 F N 2.202 122.170 119.950 0.030 0.000 2.382 3 F HA 0.254 4.783 4.527 0.003 0.000 0.331 3 F C 1.341 177.137 175.800 -0.008 0.000 1.121 3 F CA -0.264 57.718 58.000 -0.029 0.000 1.183 3 F CB 0.656 39.582 39.000 -0.124 0.000 1.207 3 F HN 0.393 nan 8.300 nan 0.000 0.555 4 E N 1.864 122.157 120.200 0.157 0.000 2.349 4 E HA 0.114 4.466 4.350 0.004 0.000 0.265 4 E C 1.054 177.649 176.600 -0.007 0.000 1.064 4 E CA -0.310 56.144 56.400 0.090 0.000 0.886 4 E CB 1.033 30.763 29.700 0.050 0.000 1.036 4 E HN 0.599 nan 8.360 nan 0.000 0.413 5 R N 1.737 122.227 120.500 -0.017 0.000 2.132 5 R HA -0.223 4.120 4.340 0.004 0.000 0.233 5 R C 1.899 178.113 176.300 -0.144 0.000 1.125 5 R CA 2.607 58.618 56.100 -0.149 0.000 0.914 5 R CB -0.549 29.792 30.300 0.067 0.000 0.845 5 R HN 0.604 nan 8.270 nan 0.000 0.431 6 c N 0.619 119.195 118.600 -0.040 0.000 2.422 6 c HA -0.035 4.537 4.570 0.004 0.000 0.279 6 c C 2.556 176.632 174.090 -0.025 0.000 1.305 6 c CA 0.739 57.053 56.329 -0.025 0.000 1.757 6 c CB -0.933 41.578 42.510 0.002 0.000 1.962 6 c HN 0.667 nan 8.230 nan 0.000 0.499 7 E N 0.731 120.933 120.200 0.004 0.000 2.031 7 E HA -0.250 4.103 4.350 0.004 0.000 0.193 7 E C 2.072 178.702 176.600 0.051 0.000 0.994 7 E CA 1.271 57.712 56.400 0.068 0.000 0.800 7 E CB -0.216 29.568 29.700 0.139 0.000 0.752 7 E HN 0.514 nan 8.360 nan 0.000 0.447 8 L N 0.962 122.146 121.223 -0.066 0.000 2.046 8 L HA -0.091 4.252 4.340 0.004 0.000 0.208 8 L C 2.305 178.998 176.870 -0.295 0.000 1.077 8 L CA 2.207 56.797 54.840 -0.416 0.000 0.747 8 L CB -0.771 40.854 42.059 -0.722 0.000 0.896 8 L HN 0.183 nan 8.230 nan 0.000 0.432 9 A N -0.275 122.431 122.820 -0.191 0.000 1.883 9 A HA -0.252 4.070 4.320 0.004 0.000 0.217 9 A C 2.450 179.995 177.584 -0.065 0.000 1.186 9 A CA 2.059 54.038 52.037 -0.096 0.000 0.624 9 A CB -0.596 18.382 19.000 -0.036 0.000 0.822 9 A HN 0.526 nan 8.150 nan 0.000 0.444 10 R N -1.250 119.221 120.500 -0.048 0.000 2.115 10 R HA -0.059 4.283 4.340 0.004 0.000 0.230 10 R C 2.242 178.518 176.300 -0.039 0.000 1.111 10 R CA 1.593 57.678 56.100 -0.025 0.000 0.976 10 R CB -0.602 29.695 30.300 -0.004 0.000 0.870 10 R HN 0.542 nan 8.270 nan 0.000 0.445 11 T N 1.660 116.177 114.554 -0.062 0.000 2.746 11 T HA -0.078 4.275 4.350 0.004 0.000 0.267 11 T C 1.859 176.486 174.700 -0.121 0.000 1.039 11 T CA 1.025 63.082 62.100 -0.072 0.000 1.142 11 T CB -0.091 68.721 68.868 -0.094 0.000 0.866 11 T HN 0.134 nan 8.240 nan 0.000 0.444 12 L N 0.505 121.628 121.223 -0.166 0.000 2.093 12 L HA -0.039 4.303 4.340 0.004 0.000 0.208 12 L C 2.667 179.465 176.870 -0.119 0.000 1.085 12 L CA 1.231 55.968 54.840 -0.172 0.000 0.755 12 L CB -0.446 41.510 42.059 -0.171 0.000 0.904 12 L HN 0.207 nan 8.230 nan 0.000 0.435 13 K N 0.492 120.853 120.400 -0.064 0.000 2.026 13 K HA -0.162 4.160 4.320 0.004 0.000 0.208 13 K C 2.292 178.875 176.600 -0.029 0.000 1.048 13 K CA 1.250 57.521 56.287 -0.026 0.000 0.929 13 K CB 0.030 32.529 32.500 -0.002 0.000 0.713 13 K HN 0.149 nan 8.250 nan 0.000 0.439 14 R N 0.256 120.736 120.500 -0.033 0.000 2.152 14 R HA -0.069 4.274 4.340 0.004 0.000 0.232 14 R C 1.903 178.179 176.300 -0.039 0.000 1.117 14 R CA 0.970 57.055 56.100 -0.026 0.000 0.981 14 R CB -0.160 30.128 30.300 -0.018 0.000 0.870 14 R HN 0.260 nan 8.270 nan 0.000 0.451 15 L N -0.178 121.003 121.223 -0.070 0.000 2.612 15 L HA 0.146 4.488 4.340 0.004 0.000 0.230 15 L C 0.872 177.677 176.870 -0.109 0.000 1.140 15 L CA 0.255 55.038 54.840 -0.095 0.000 0.896 15 L CB 0.226 42.206 42.059 -0.131 0.000 1.065 15 L HN 0.416 nan 8.230 nan 0.000 0.447 16 G N -0.495 108.264 108.800 -0.067 0.000 2.160 16 G HA2 -0.276 3.687 3.960 0.004 0.000 0.244 16 G HA3 -0.276 3.687 3.960 0.004 0.000 0.244 16 G C 0.752 175.640 174.900 -0.020 0.000 1.022 16 G CA 0.180 45.266 45.100 -0.022 0.000 0.741 16 G HN 0.150 nan 8.290 nan 0.000 0.508 17 M N 0.090 119.631 119.600 -0.098 0.000 2.514 17 M HA 0.137 4.620 4.480 0.004 0.000 0.258 17 M C 0.843 177.256 176.300 0.188 0.000 1.119 17 M CA 0.202 55.418 55.300 -0.139 0.000 1.111 17 M CB -0.388 31.873 32.600 -0.566 0.000 1.390 17 M HN 0.232 nan 8.290 nan 0.000 0.475 18 D N 1.425 121.915 120.400 0.149 0.000 2.346 18 D HA 0.273 4.916 4.640 0.004 0.000 0.267 18 D C 1.165 177.578 176.300 0.189 0.000 1.320 18 D CA 1.132 55.243 54.000 0.185 0.000 0.951 18 D CB -0.022 40.843 40.800 0.109 0.000 1.079 18 D HN 0.587 nan 8.370 nan 0.000 0.509 19 G N 3.678 112.613 108.800 0.224 0.000 2.157 19 G HA2 -0.333 3.630 3.960 0.004 0.000 0.248 19 G HA3 -0.333 3.630 3.960 0.004 0.000 0.248 19 G C 0.285 175.274 174.900 0.148 0.000 0.979 19 G CA 0.095 45.280 45.100 0.141 0.000 0.650 19 G HN 0.591 nan 8.290 nan 0.000 0.529 20 Y N 2.511 122.924 120.300 0.188 0.000 2.729 20 Y HA 0.332 4.885 4.550 0.004 0.000 0.331 20 Y C 1.503 177.482 175.900 0.132 0.000 1.208 20 Y CA 0.486 58.686 58.100 0.167 0.000 1.521 20 Y CB 0.351 38.941 38.460 0.215 0.000 1.233 20 Y HN 0.352 nan 8.280 nan 0.000 0.539 21 R N 4.136 124.324 120.500 -0.521 0.000 3.502 21 R HA -0.216 4.126 4.340 0.004 0.000 0.266 21 R C 1.028 177.243 176.300 -0.141 0.000 1.077 21 R CA 0.981 56.891 56.100 -0.318 0.000 0.718 21 R CB -2.259 27.889 30.300 -0.253 0.000 1.120 21 R HN 1.428 nan 8.270 nan 0.000 0.457 22 G N -0.612 108.129 108.800 -0.098 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 0.274 175.130 174.900 -0.073 0.000 0.976 22 G CA 0.402 45.462 45.100 -0.067 0.000 0.655 22 G HN 0.439 nan 8.290 nan 0.000 0.533 23 I N 2.446 122.970 120.570 -0.077 0.000 2.304 23 I HA 0.391 4.563 4.170 0.004 0.000 0.291 23 I C 1.170 177.240 176.117 -0.077 0.000 1.018 23 I CA -0.243 60.925 61.300 -0.220 0.000 1.260 23 I CB 1.473 39.112 38.000 -0.602 0.000 1.390 23 I HN 0.313 nan 8.210 nan 0.000 0.475 24 S N 5.498 121.165 115.700 -0.055 0.000 2.579 24 S HA 0.105 4.578 4.470 0.004 0.000 0.275 24 S C 0.988 175.670 174.600 0.136 0.000 1.345 24 S CA -0.651 57.586 58.200 0.061 0.000 1.031 24 S CB 1.194 64.430 63.200 0.060 0.000 0.892 24 S HN 0.613 nan 8.310 nan 0.000 0.529 25 L N 2.403 123.761 121.223 0.225 0.000 2.079 25 L HA -0.023 4.320 4.340 0.004 0.000 0.210 25 L C 2.679 179.687 176.870 0.230 0.000 1.081 25 L CA 2.362 57.377 54.840 0.291 0.000 0.752 25 L CB -1.412 40.752 42.059 0.176 0.000 0.896 25 L HN 0.978 nan 8.230 nan 0.000 0.433 26 A N -0.822 122.099 122.820 0.168 0.000 1.978 26 A HA -0.232 4.091 4.320 0.004 0.000 0.220 26 A C 2.140 179.803 177.584 0.132 0.000 1.170 26 A CA 1.944 54.088 52.037 0.178 0.000 0.636 26 A CB -0.708 18.402 19.000 0.184 0.000 0.810 26 A HN 0.620 nan 8.150 nan 0.000 0.448 27 N N -1.233 117.522 118.700 0.093 0.000 2.216 27 N HA -0.152 4.590 4.740 0.004 0.000 0.183 27 N C 1.654 177.180 175.510 0.027 0.000 1.017 27 N CA 1.311 54.414 53.050 0.089 0.000 0.861 27 N CB -0.325 38.171 38.487 0.015 0.000 0.986 27 N HN 0.782 nan 8.380 nan 0.000 0.428 28 W N 1.193 122.492 121.300 -0.001 0.000 2.381 28 W HA -0.001 4.661 4.660 0.003 0.000 0.301 28 W C 2.437 178.960 176.519 0.005 0.000 1.205 28 W CA 0.103 57.410 57.345 -0.063 0.000 1.285 28 W CB -0.091 29.325 29.460 -0.074 0.000 1.133 28 W HN -0.002 nan 8.180 nan 0.000 0.521 29 M N -0.699 119.037 119.600 0.227 0.000 2.086 29 M HA -0.213 4.269 4.480 0.004 0.000 0.261 29 M C 2.252 178.514 176.300 -0.063 0.000 1.067 29 M CA 1.316 56.688 55.300 0.120 0.000 1.116 29 M CB -1.978 30.700 32.600 0.130 0.000 1.348 29 M HN 0.192 nan 8.290 nan 0.000 0.407 30 c N 0.677 119.045 118.600 -0.388 0.000 2.413 30 c HA -0.168 4.404 4.570 0.004 0.000 0.277 30 c C 2.835 176.901 174.090 -0.041 0.000 1.265 30 c CA 0.951 56.895 56.329 -0.642 0.000 1.752 30 c CB -1.293 40.931 42.510 -0.476 0.000 1.998 30 c HN 0.535 nan 8.230 nan 0.000 0.489 31 L N 2.087 123.365 121.223 0.093 0.000 1.994 31 L HA 0.068 4.410 4.340 0.004 0.000 0.208 31 L C 2.675 179.616 176.870 0.119 0.000 1.071 31 L CA 2.721 57.631 54.840 0.117 0.000 0.745 31 L CB -1.087 40.945 42.059 -0.045 0.000 0.892 31 L HN 0.327 nan 8.230 nan 0.000 0.431 32 A N -0.559 122.381 122.820 0.200 0.000 1.908 32 A HA -0.269 4.053 4.320 0.004 0.000 0.218 32 A C 2.331 179.919 177.584 0.007 0.000 1.181 32 A CA 2.043 54.166 52.037 0.143 0.000 0.627 32 A CB -0.680 18.417 19.000 0.161 0.000 0.818 32 A HN 0.475 nan 8.150 nan 0.000 0.445 33 K N -0.699 119.646 120.400 -0.091 0.000 1.991 33 K HA -0.186 4.137 4.320 0.004 0.000 0.212 33 K C 1.545 177.818 176.600 -0.545 0.000 1.049 33 K CA 2.045 57.965 56.287 -0.613 0.000 0.932 33 K CB -0.656 31.529 32.500 -0.524 0.000 0.717 33 K HN 0.635 nan 8.250 nan 0.000 0.441 34 W N 1.023 122.256 121.300 -0.111 0.000 2.584 34 W HA 0.032 4.693 4.660 0.002 0.000 0.264 34 W C 2.023 178.528 176.519 -0.023 0.000 1.264 34 W CA 0.300 57.612 57.345 -0.056 0.000 1.306 34 W CB 0.247 29.689 29.460 -0.031 0.000 1.110 34 W HN 0.141 nan 8.180 nan 0.000 0.606 35 E N -0.541 119.742 120.200 0.139 0.000 2.086 35 E HA -0.079 4.273 4.350 0.004 0.000 0.190 35 E C 1.896 178.531 176.600 0.058 0.000 0.975 35 E CA 1.702 58.177 56.400 0.126 0.000 0.813 35 E CB -0.318 29.452 29.700 0.117 0.000 0.768 35 E HN 0.303 nan 8.360 nan 0.000 0.457 36 S N -2.397 113.289 115.700 -0.023 0.000 2.820 36 S HA 0.314 4.786 4.470 0.004 0.000 0.265 36 S C 1.235 175.766 174.600 -0.114 0.000 1.043 36 S CA 0.443 58.618 58.200 -0.041 0.000 1.245 36 S CB 0.898 64.086 63.200 -0.019 0.000 1.187 36 S HN 0.225 nan 8.310 nan 0.000 0.673 37 G N 1.560 110.201 108.800 -0.265 0.000 2.198 37 G HA2 -0.331 3.631 3.960 0.004 0.000 0.260 37 G HA3 -0.331 3.631 3.960 0.004 0.000 0.260 37 G C 0.289 175.001 174.900 -0.313 0.000 1.025 37 G CA 0.136 44.979 45.100 -0.428 0.000 0.769 37 G HN 1.094 nan 8.290 nan 0.000 0.507 38 Y N -3.130 117.128 120.300 -0.069 0.000 4.272 38 Y HA -0.258 4.295 4.550 0.006 0.000 0.232 38 Y C 0.884 176.816 175.900 0.054 0.000 1.149 38 Y CA 0.471 58.553 58.100 -0.031 0.000 1.961 38 Y CB -1.805 36.674 38.460 0.032 0.000 1.611 38 Y HN 0.603 nan 8.280 nan 0.000 0.682 39 N N 0.830 119.599 118.700 0.116 0.000 2.424 39 N HA 0.281 5.023 4.740 0.004 0.000 0.271 39 N C 0.917 176.467 175.510 0.066 0.000 0.985 39 N CA 0.295 53.400 53.050 0.092 0.000 0.921 39 N CB 1.092 39.602 38.487 0.038 0.000 1.149 39 N HN 0.193 nan 8.380 nan 0.000 0.492 40 T N 0.864 115.470 114.554 0.088 0.000 3.035 40 T HA -0.026 4.327 4.350 0.004 0.000 0.268 40 T C 1.244 175.981 174.700 0.063 0.000 1.109 40 T CA 0.937 63.078 62.100 0.069 0.000 1.119 40 T CB -0.074 68.848 68.868 0.091 0.000 0.900 40 T HN 0.477 nan 8.240 nan 0.000 0.503 41 R N 0.974 121.505 120.500 0.053 0.000 2.334 41 R HA 0.501 4.844 4.340 0.004 0.000 0.216 41 R C 0.912 177.246 176.300 0.056 0.000 0.905 41 R CA 0.058 56.192 56.100 0.058 0.000 1.064 41 R CB 0.110 30.433 30.300 0.038 0.000 1.046 41 R HN 0.433 nan 8.270 nan 0.000 0.508 42 A N 1.945 124.793 122.820 0.047 0.000 2.546 42 A HA 0.155 4.478 4.320 0.004 0.000 0.243 42 A C 0.407 178.008 177.584 0.029 0.000 1.063 42 A CA 0.493 52.551 52.037 0.035 0.000 0.757 42 A CB 0.074 19.092 19.000 0.031 0.000 0.991 42 A HN 0.281 nan 8.150 nan 0.000 0.503 43 T N -0.091 114.461 114.554 -0.005 0.000 2.916 43 T HA 0.615 4.967 4.350 0.004 0.000 0.305 43 T C -0.917 173.755 174.700 -0.047 0.000 1.119 43 T CA -0.886 61.165 62.100 -0.082 0.000 1.008 43 T CB 1.579 70.362 68.868 -0.141 0.000 1.129 43 T HN 0.697 nan 8.240 nan 0.000 0.480 44 N N 0.790 119.451 118.700 -0.065 0.000 2.480 44 N HA 0.335 5.077 4.740 0.004 0.000 0.289 44 N C -1.850 173.674 175.510 0.024 0.000 1.073 44 N CA -0.719 52.334 53.050 0.005 0.000 0.885 44 N CB 1.352 39.855 38.487 0.027 0.000 1.421 44 N HN 0.822 nan 8.380 nan 0.000 0.503 45 Y N 3.298 123.561 120.300 -0.061 0.000 2.336 45 Y HA 0.402 4.954 4.550 0.003 0.000 0.335 45 Y C -0.454 175.437 175.900 -0.015 0.000 1.046 45 Y CA -0.503 57.568 58.100 -0.048 0.000 1.198 45 Y CB 0.663 39.101 38.460 -0.037 0.000 1.182 45 Y HN 0.469 nan 8.280 nan 0.000 0.502 46 N N 6.024 124.336 118.700 -0.646 0.000 2.527 46 N HA 0.187 4.930 4.740 0.004 0.000 0.236 46 N C 0.411 175.401 175.510 -0.866 0.000 0.999 46 N CA 0.261 52.997 53.050 -0.523 0.000 0.935 46 N CB 1.763 40.100 38.487 -0.249 0.000 1.132 46 N HN 0.906 nan 8.380 nan 0.000 0.511 47 A N 2.426 124.813 122.820 -0.723 0.000 1.940 47 A HA -0.104 4.219 4.320 0.004 0.000 0.219 47 A C 2.078 179.536 177.584 -0.210 0.000 1.176 47 A CA 1.988 53.757 52.037 -0.447 0.000 0.631 47 A CB -0.698 18.245 19.000 -0.096 0.000 0.814 47 A HN 0.625 nan 8.150 nan 0.000 0.446 48 G N 0.530 109.230 108.800 -0.168 0.000 2.459 48 G HA2 -0.261 3.701 3.960 0.004 0.000 0.217 48 G HA3 -0.261 3.701 3.960 0.004 0.000 0.217 48 G C 1.096 175.949 174.900 -0.078 0.000 1.183 48 G CA 1.393 46.439 45.100 -0.089 0.000 0.776 48 G HN 0.705 nan 8.290 nan 0.000 0.552 49 D N -0.960 119.377 120.400 -0.105 0.000 2.402 49 D HA 0.052 4.694 4.640 0.004 0.000 0.216 49 D C 0.842 177.100 176.300 -0.071 0.000 1.128 49 D CA -0.475 53.480 54.000 -0.075 0.000 0.833 49 D CB -0.289 40.471 40.800 -0.067 0.000 0.971 49 D HN 0.322 nan 8.370 nan 0.000 0.503 50 R N 0.041 120.483 120.500 -0.096 0.000 3.641 50 R HA -0.155 4.188 4.340 0.004 0.000 0.286 50 R C -0.105 176.247 176.300 0.086 0.000 1.153 50 R CA 0.946 57.069 56.100 0.038 0.000 0.775 50 R CB -2.723 27.643 30.300 0.111 0.000 1.215 50 R HN 0.513 nan 8.270 nan 0.000 0.474 51 S N -1.383 114.296 115.700 -0.036 0.000 2.718 51 S HA 0.760 5.233 4.470 0.004 0.000 0.300 51 S C 0.062 174.705 174.600 0.071 0.000 1.117 51 S CA -0.647 57.574 58.200 0.034 0.000 1.002 51 S CB 2.777 65.962 63.200 -0.026 0.000 1.092 51 S HN 0.094 nan 8.310 nan 0.000 0.542 52 T N 1.440 116.069 114.554 0.125 0.000 2.916 52 T HA 0.465 4.817 4.350 0.004 0.000 0.298 52 T C -1.813 172.866 174.700 -0.035 0.000 1.031 52 T CA -0.732 61.368 62.100 0.001 0.000 0.993 52 T CB 1.398 70.179 68.868 -0.144 0.000 1.045 52 T HN 0.624 nan 8.240 nan 0.000 0.454 53 D N 2.027 122.375 120.400 -0.086 0.000 2.232 53 D HA 0.359 5.002 4.640 0.004 0.000 0.242 53 D C -0.809 175.443 176.300 -0.079 0.000 1.093 53 D CA 0.009 54.050 54.000 0.067 0.000 0.845 53 D CB 1.151 42.022 40.800 0.119 0.000 1.124 53 D HN 0.439 nan 8.370 nan 0.000 0.467 54 Y N 0.355 120.761 120.300 0.177 0.000 2.429 54 Y HA 0.480 5.033 4.550 0.006 0.000 0.342 54 Y C 1.276 177.258 175.900 0.136 0.000 1.004 54 Y CA -0.339 57.846 58.100 0.143 0.000 1.075 54 Y CB 2.086 40.625 38.460 0.132 0.000 1.214 54 Y HN 0.640 nan 8.280 nan 0.000 0.455 55 G N 2.009 110.955 108.800 0.244 0.000 2.645 55 G HA2 -0.333 3.630 3.960 0.004 0.000 0.246 55 G HA3 -0.333 3.630 3.960 0.004 0.000 0.246 55 G C 0.736 175.664 174.900 0.046 0.000 1.322 55 G CA 0.134 45.316 45.100 0.137 0.000 0.898 55 G HN 0.880 nan 8.290 nan 0.000 0.573 56 I N -0.561 119.954 120.570 -0.092 0.000 2.335 56 I HA -0.023 4.150 4.170 0.004 0.000 0.251 56 I C 2.071 177.974 176.117 -0.356 0.000 1.129 56 I CA 1.954 63.081 61.300 -0.288 0.000 1.402 56 I CB -0.147 37.545 38.000 -0.513 0.000 1.069 56 I HN 0.408 nan 8.210 nan 0.000 0.424 57 F N 0.086 120.068 119.950 0.052 0.000 2.695 57 F HA 0.193 4.722 4.527 0.004 0.000 0.303 57 F C 0.611 176.523 175.800 0.187 0.000 1.091 57 F CA -0.477 57.531 58.000 0.013 0.000 1.300 57 F CB 0.280 39.278 39.000 -0.002 0.000 1.071 57 F HN -0.041 nan 8.300 nan 0.000 0.578 58 Q N 1.276 121.272 119.800 0.327 0.000 2.452 58 Q HA -0.203 4.139 4.340 0.004 0.000 0.318 58 Q C -0.275 176.002 176.000 0.462 0.000 1.386 58 Q CA 0.625 56.631 55.803 0.337 0.000 0.872 58 Q CB -1.914 26.994 28.738 0.282 0.000 1.151 58 Q HN 0.523 nan 8.270 nan 0.000 0.417 59 I N 1.038 121.891 120.570 0.472 0.000 2.529 59 I HA 0.047 4.220 4.170 0.004 0.000 0.284 59 I C 1.301 177.697 176.117 0.465 0.000 1.082 59 I CA 0.089 61.653 61.300 0.441 0.000 1.406 59 I CB 0.518 38.731 38.000 0.354 0.000 1.405 59 I HN 0.152 nan 8.210 nan 0.000 0.548 60 N N 3.704 122.708 118.700 0.507 0.000 2.472 60 N HA 0.020 4.763 4.740 0.004 0.000 0.277 60 N C 0.988 176.739 175.510 0.400 0.000 1.081 60 N CA -0.105 53.212 53.050 0.445 0.000 0.973 60 N CB 1.338 40.063 38.487 0.397 0.000 1.105 60 N HN 0.719 nan 8.380 nan 0.000 0.470 61 S N 3.460 119.345 115.700 0.308 0.000 2.474 61 S HA -0.127 4.346 4.470 0.004 0.000 0.235 61 S C 1.751 176.334 174.600 -0.028 0.000 0.997 61 S CA 0.457 58.773 58.200 0.194 0.000 0.949 61 S CB -0.047 63.327 63.200 0.291 0.000 0.766 61 S HN 0.724 nan 8.310 nan 0.000 0.517 62 R N 0.036 120.424 120.500 -0.187 0.000 2.120 62 R HA -0.065 4.278 4.340 0.004 0.000 0.234 62 R C 1.048 176.895 176.300 -0.756 0.000 1.123 62 R CA 1.719 57.482 56.100 -0.562 0.000 0.975 62 R CB -0.174 29.570 30.300 -0.927 0.000 0.866 62 R HN 0.637 nan 8.270 nan 0.000 0.446 63 Y N -3.798 116.309 120.300 -0.322 0.000 2.512 63 Y HA 0.199 4.751 4.550 0.004 0.000 0.268 63 Y C 1.067 176.488 175.900 -0.799 0.000 1.102 63 Y CA -0.626 57.058 58.100 -0.693 0.000 1.261 63 Y CB -0.022 37.748 38.460 -1.151 0.000 1.250 63 Y HN 0.008 nan 8.280 nan 0.000 0.506 64 W N 0.005 121.373 121.300 0.114 0.000 2.735 64 W HA 0.317 4.979 4.660 0.003 0.000 0.264 64 W C 0.461 176.979 176.519 -0.001 0.000 1.233 64 W CA -0.026 57.351 57.345 0.053 0.000 1.408 64 W CB 0.305 29.816 29.460 0.084 0.000 1.038 64 W HN 0.000 nan 8.180 nan 0.000 0.603 65 c N -0.447 118.251 118.600 0.164 0.000 2.994 65 c HA 0.669 5.241 4.570 0.004 0.000 0.304 65 c C -0.625 173.454 174.090 -0.019 0.000 1.273 65 c CA -1.343 55.015 56.329 0.049 0.000 1.537 65 c CB 0.979 43.498 42.510 0.015 0.000 2.001 65 c HN 0.163 nan 8.230 nan 0.000 0.471 66 N N 0.957 119.627 118.700 -0.050 0.000 2.419 66 N HA 0.481 5.224 4.740 0.004 0.000 0.277 66 N C 0.070 175.542 175.510 -0.064 0.000 1.006 66 N CA -0.069 52.952 53.050 -0.048 0.000 0.923 66 N CB 1.070 39.534 38.487 -0.038 0.000 1.140 66 N HN 0.866 nan 8.380 nan 0.000 0.488 67 D N 2.006 122.388 120.400 -0.029 0.000 2.500 67 D HA 0.189 4.831 4.640 0.004 0.000 0.217 67 D C 1.135 177.447 176.300 0.020 0.000 1.159 67 D CA 0.230 54.226 54.000 -0.007 0.000 0.828 67 D CB -0.385 40.459 40.800 0.073 0.000 1.039 67 D HN 0.680 nan 8.370 nan 0.000 0.512 68 G N 2.007 110.811 108.800 0.008 0.000 2.228 68 G HA2 -0.421 3.541 3.960 0.004 0.000 0.270 68 G HA3 -0.421 3.541 3.960 0.004 0.000 0.270 68 G C 0.895 175.805 174.900 0.017 0.000 0.976 68 G CA 1.039 46.143 45.100 0.008 0.000 0.636 68 G HN 0.637 nan 8.290 nan 0.000 0.542 69 K N -0.668 119.753 120.400 0.035 0.000 2.447 69 K HA 0.352 4.675 4.320 0.004 0.000 0.205 69 K C 0.001 176.632 176.600 0.053 0.000 1.059 69 K CA 0.222 56.534 56.287 0.040 0.000 1.065 69 K CB 0.565 33.092 32.500 0.045 0.000 0.885 69 K HN 0.164 nan 8.250 nan 0.000 0.545 70 T N 4.088 118.667 114.554 0.041 0.000 2.733 70 T HA 0.296 4.648 4.350 0.004 0.000 0.294 70 T C -2.655 172.037 174.700 -0.014 0.000 0.956 70 T CA -1.567 60.548 62.100 0.025 0.000 0.987 70 T CB 1.366 70.240 68.868 0.010 0.000 0.920 70 T HN 0.019 nan 8.240 nan 0.000 0.470 71 P HA 0.213 nan 4.420 nan 0.000 0.263 71 P C 1.063 178.331 177.300 -0.053 0.000 1.195 71 P CA 0.495 63.580 63.100 -0.025 0.000 0.762 71 P CB 0.228 31.920 31.700 -0.014 0.000 0.799 72 G N 2.190 110.961 108.800 -0.048 0.000 2.233 72 G HA2 -0.183 3.779 3.960 0.004 0.000 0.270 72 G HA3 -0.183 3.779 3.960 0.004 0.000 0.270 72 G C 0.534 175.376 174.900 -0.096 0.000 1.011 72 G CA 0.156 45.219 45.100 -0.060 0.000 0.762 72 G HN 0.853 nan 8.290 nan 0.000 0.511 73 A N -1.295 121.459 122.820 -0.111 0.000 2.296 73 A HA 0.875 5.197 4.320 0.004 0.000 0.264 73 A C 0.863 178.365 177.584 -0.137 0.000 1.097 73 A CA 0.350 52.288 52.037 -0.165 0.000 0.811 73 A CB 0.992 19.901 19.000 -0.152 0.000 1.072 73 A HN 1.819 nan 8.150 nan 0.000 0.495 74 V N -1.652 118.158 119.914 -0.173 0.000 3.181 74 V HA 0.765 4.888 4.120 0.004 0.000 0.314 74 V C -0.335 175.659 176.094 -0.168 0.000 1.173 74 V CA -0.815 61.396 62.300 -0.149 0.000 1.052 74 V CB 1.998 33.736 31.823 -0.140 0.000 1.123 74 V HN 0.824 nan 8.190 nan 0.000 0.454 75 N N -0.193 118.391 118.700 -0.193 0.000 2.733 75 N HA 0.501 5.244 4.740 0.004 0.000 0.271 75 N C 0.527 175.809 175.510 -0.380 0.000 1.720 75 N CA 0.234 53.158 53.050 -0.211 0.000 0.803 75 N CB 0.973 39.357 38.487 -0.172 0.000 1.208 75 N HN 1.013 nan 8.380 nan 0.000 0.498 76 A N -0.015 122.653 122.820 -0.254 0.000 2.019 76 A HA -0.103 4.219 4.320 0.004 0.000 0.219 76 A C 1.841 179.433 177.584 0.013 0.000 1.164 76 A CA 1.217 53.157 52.037 -0.162 0.000 0.644 76 A CB -0.441 18.489 19.000 -0.116 0.000 0.805 76 A HN 0.634 nan 8.150 nan 0.000 0.449 77 c N -2.076 116.597 118.600 0.121 0.000 2.618 77 c HA 0.245 4.817 4.570 0.004 0.000 0.264 77 c C 0.606 174.804 174.090 0.179 0.000 1.334 77 c CA 0.059 56.507 56.329 0.199 0.000 1.731 77 c CB -1.817 40.822 42.510 0.215 0.000 1.852 77 c HN 0.801 nan 8.230 nan 0.000 0.566 78 H N -0.651 118.473 119.070 0.090 0.000 2.677 78 H HA -0.137 4.422 4.556 0.004 0.000 0.321 78 H C -0.499 174.853 175.328 0.041 0.000 1.171 78 H CA 0.551 56.630 56.048 0.052 0.000 1.139 78 H CB -1.666 28.122 29.762 0.043 0.000 1.515 78 H HN 0.463 nan 8.280 nan 0.000 0.423 79 L N -0.297 120.972 121.223 0.077 0.000 2.409 79 L HA 0.445 4.788 4.340 0.004 0.000 0.262 79 L C 0.293 177.164 176.870 0.003 0.000 0.992 79 L CA -0.958 53.912 54.840 0.050 0.000 0.817 79 L CB 2.183 44.273 42.059 0.053 0.000 1.350 79 L HN 0.242 nan 8.230 nan 0.000 0.411 80 S N -0.160 115.531 115.700 -0.015 0.000 2.565 80 S HA 0.067 4.539 4.470 0.004 0.000 0.276 80 S C 1.116 175.646 174.600 -0.118 0.000 1.326 80 S CA -0.667 57.500 58.200 -0.055 0.000 1.045 80 S CB 0.928 64.104 63.200 -0.040 0.000 0.918 80 S HN 0.727 nan 8.310 nan 0.000 0.505 81 c N 3.697 122.155 118.600 -0.237 0.000 2.409 81 c HA -0.037 4.536 4.570 0.004 0.000 0.288 81 c C 3.000 176.857 174.090 -0.389 0.000 1.395 81 c CA 1.030 57.058 56.329 -0.501 0.000 1.792 81 c CB -1.998 39.810 42.510 -1.170 0.000 1.847 81 c HN 1.001 nan 8.230 nan 0.000 0.534 82 S N 1.035 116.613 115.700 -0.202 0.000 2.383 82 S HA -0.139 4.333 4.470 0.004 0.000 0.229 82 S C 2.037 176.616 174.600 -0.035 0.000 1.030 82 S CA 1.479 59.632 58.200 -0.078 0.000 1.002 82 S CB -0.252 62.926 63.200 -0.037 0.000 0.829 82 S HN 0.655 nan 8.310 nan 0.000 0.467 83 A N 0.950 123.748 122.820 -0.036 0.000 2.070 83 A HA 0.121 4.444 4.320 0.004 0.000 0.220 83 A C 1.845 179.441 177.584 0.020 0.000 1.159 83 A CA 1.016 53.053 52.037 -0.001 0.000 0.656 83 A CB -0.541 18.462 19.000 0.006 0.000 0.800 83 A HN 0.613 nan 8.150 nan 0.000 0.453 84 L N -0.978 120.254 121.223 0.016 0.000 2.612 84 L HA 0.191 4.534 4.340 0.004 0.000 0.230 84 L C 0.809 177.745 176.870 0.110 0.000 1.140 84 L CA 0.079 54.965 54.840 0.077 0.000 0.896 84 L CB -0.070 42.059 42.059 0.118 0.000 1.065 84 L HN 0.315 nan 8.230 nan 0.000 0.447 85 L N -0.882 120.394 121.223 0.087 0.000 3.122 85 L HA 0.240 4.582 4.340 0.004 0.000 0.274 85 L C 0.406 177.314 176.870 0.062 0.000 1.222 85 L CA -0.115 54.785 54.840 0.100 0.000 1.028 85 L CB 0.375 42.511 42.059 0.127 0.000 1.386 85 L HN 0.264 nan 8.230 nan 0.000 0.578 86 Q N 0.053 119.882 119.800 0.049 0.000 2.306 86 Q HA 0.057 4.400 4.340 0.004 0.000 0.241 86 Q C 0.124 176.147 176.000 0.040 0.000 0.948 86 Q CA -0.465 55.359 55.803 0.035 0.000 0.886 86 Q CB 1.570 30.326 28.738 0.030 0.000 1.227 86 Q HN 0.016 nan 8.270 nan 0.000 0.457 87 D N 0.402 120.812 120.400 0.017 0.000 2.144 87 D HA -0.117 4.525 4.640 0.004 0.000 0.200 87 D C 0.241 176.568 176.300 0.045 0.000 0.978 87 D CA 0.993 54.990 54.000 -0.006 0.000 0.833 87 D CB 0.078 40.844 40.800 -0.058 0.000 0.961 87 D HN 0.368 nan 8.370 nan 0.000 0.470 88 N N 1.228 119.953 118.700 0.042 0.000 2.420 88 N HA 0.002 4.745 4.740 0.004 0.000 0.262 88 N C 0.835 176.389 175.510 0.074 0.000 1.144 88 N CA -0.072 53.017 53.050 0.065 0.000 0.952 88 N CB 0.676 39.182 38.487 0.033 0.000 1.081 88 N HN 0.161 nan 8.380 nan 0.000 0.480 89 I N 1.498 122.127 120.570 0.099 0.000 3.749 89 I HA 0.171 4.343 4.170 0.004 0.000 0.314 89 I C 1.561 177.682 176.117 0.006 0.000 1.267 89 I CA -0.279 61.043 61.300 0.037 0.000 1.169 89 I CB -0.026 37.953 38.000 -0.035 0.000 1.009 89 I HN 0.324 nan 8.210 nan 0.000 0.444 90 A N 2.035 124.858 122.820 0.006 0.000 1.892 90 A HA -0.232 4.090 4.320 0.004 0.000 0.218 90 A C 1.967 179.543 177.584 -0.014 0.000 1.188 90 A CA 2.324 54.351 52.037 -0.016 0.000 0.631 90 A CB -0.619 18.375 19.000 -0.010 0.000 0.822 90 A HN 0.510 nan 8.150 nan 0.000 0.447 91 D N -0.162 120.242 120.400 0.008 0.000 2.117 91 D HA -0.033 4.609 4.640 0.004 0.000 0.198 91 D C 2.259 178.579 176.300 0.034 0.000 0.982 91 D CA 1.462 55.472 54.000 0.017 0.000 0.828 91 D CB -0.464 40.352 40.800 0.026 0.000 0.967 91 D HN 0.434 nan 8.370 nan 0.000 0.464 92 A N 0.746 123.602 122.820 0.059 0.000 1.933 92 A HA -0.135 4.188 4.320 0.004 0.000 0.218 92 A C 2.544 180.218 177.584 0.150 0.000 1.175 92 A CA 1.098 53.214 52.037 0.131 0.000 0.628 92 A CB -0.683 18.392 19.000 0.125 0.000 0.814 92 A HN 0.142 nan 8.150 nan 0.000 0.444 93 V N -0.313 119.636 119.914 0.059 0.000 2.358 93 V HA -0.213 3.909 4.120 0.004 0.000 0.246 93 V C 3.057 179.016 176.094 -0.225 0.000 1.047 93 V CA 1.828 64.063 62.300 -0.108 0.000 1.035 93 V CB -1.094 30.630 31.823 -0.165 0.000 0.658 93 V HN 0.614 nan 8.190 nan 0.000 0.452 94 A N -1.277 121.462 122.820 -0.136 0.000 1.940 94 A HA -0.304 4.019 4.320 0.004 0.000 0.219 94 A C 2.396 179.921 177.584 -0.099 0.000 1.176 94 A CA 2.189 54.148 52.037 -0.130 0.000 0.631 94 A CB -1.132 17.836 19.000 -0.054 0.000 0.814 94 A HN 0.615 nan 8.150 nan 0.000 0.446 95 c N -1.019 117.555 118.600 -0.043 0.000 2.457 95 c HA 0.225 4.798 4.570 0.004 0.000 0.278 95 c C 3.164 177.190 174.090 -0.108 0.000 1.309 95 c CA 0.946 57.268 56.329 -0.012 0.000 1.735 95 c CB -1.265 41.286 42.510 0.067 0.000 1.992 95 c HN 0.675 nan 8.230 nan 0.000 0.493 96 A N 0.358 123.091 122.820 -0.144 0.000 1.933 96 A HA -0.170 4.153 4.320 0.004 0.000 0.218 96 A C 2.203 179.694 177.584 -0.155 0.000 1.175 96 A CA 1.770 53.695 52.037 -0.186 0.000 0.628 96 A CB -0.568 18.011 19.000 -0.703 0.000 0.814 96 A HN 0.746 nan 8.150 nan 0.000 0.444 97 K N -0.891 119.320 120.400 -0.316 0.000 2.057 97 K HA -0.184 4.139 4.320 0.004 0.000 0.207 97 K C 2.328 178.911 176.600 -0.027 0.000 1.049 97 K CA 1.555 57.643 56.287 -0.332 0.000 0.931 97 K CB -0.142 31.926 32.500 -0.721 0.000 0.714 97 K HN 0.350 nan 8.250 nan 0.000 0.440 98 R N 1.335 121.802 120.500 -0.056 0.000 2.081 98 R HA -0.107 4.235 4.340 0.004 0.000 0.235 98 R C 1.868 178.125 176.300 -0.072 0.000 1.131 98 R CA 1.430 57.545 56.100 0.025 0.000 0.960 98 R CB -0.809 29.546 30.300 0.091 0.000 0.856 98 R HN -0.030 nan 8.270 nan 0.000 0.436 99 V N 0.739 120.418 119.914 -0.391 0.000 2.287 99 V HA -0.245 3.877 4.120 0.004 0.000 0.248 99 V C 2.257 178.162 176.094 -0.316 0.000 1.053 99 V CA 1.938 63.749 62.300 -0.816 0.000 1.027 99 V CB -0.709 30.430 31.823 -1.140 0.000 0.646 99 V HN 0.472 nan 8.190 nan 0.000 0.447 100 V N -1.637 118.241 119.914 -0.059 0.000 3.380 100 V HA 0.021 4.143 4.120 0.004 0.000 0.268 100 V C 2.070 178.206 176.094 0.070 0.000 1.168 100 V CA 1.142 63.468 62.300 0.043 0.000 1.156 100 V CB -0.981 30.956 31.823 0.189 0.000 0.785 100 V HN 0.423 nan 8.190 nan 0.000 0.487 101 R N 0.381 120.940 120.500 0.099 0.000 2.299 101 R HA 0.126 4.469 4.340 0.004 0.000 0.197 101 R C 0.170 176.506 176.300 0.060 0.000 0.971 101 R CA 0.272 56.429 56.100 0.095 0.000 1.030 101 R CB -0.084 30.297 30.300 0.135 0.000 0.932 101 R HN 0.537 nan 8.270 nan 0.000 0.477 102 D N -0.155 120.276 120.400 0.052 0.000 2.383 102 D HA 0.098 4.741 4.640 0.004 0.000 0.248 102 D C -1.439 174.861 176.300 -0.000 0.000 1.170 102 D CA -1.991 52.039 54.000 0.050 0.000 0.977 102 D CB 0.730 41.595 40.800 0.108 0.000 1.120 102 D HN -0.265 nan 8.370 nan 0.000 0.481 103 P HA -0.186 nan 4.420 nan 0.000 0.215 103 P C 0.954 178.228 177.300 -0.043 0.000 1.163 103 P CA 1.596 64.681 63.100 -0.025 0.000 0.894 103 P CB 0.201 31.888 31.700 -0.023 0.000 0.791 104 Q N -1.205 118.563 119.800 -0.053 0.000 2.291 104 Q HA 0.001 4.344 4.340 0.004 0.000 0.206 104 Q C 1.472 177.406 176.000 -0.110 0.000 0.976 104 Q CA 0.890 56.651 55.803 -0.070 0.000 0.875 104 Q CB -0.558 28.135 28.738 -0.075 0.000 0.927 104 Q HN 0.278 nan 8.270 nan 0.000 0.450 105 G N 1.279 110.010 108.800 -0.115 0.000 2.550 105 G HA2 -0.379 3.584 3.960 0.004 0.000 0.277 105 G HA3 -0.379 3.584 3.960 0.004 0.000 0.277 105 G C 0.500 175.271 174.900 -0.215 0.000 1.190 105 G CA 0.155 45.165 45.100 -0.151 0.000 0.971 105 G HN 0.346 nan 8.290 nan 0.000 0.559 106 I N 1.773 122.106 120.570 -0.395 0.000 2.700 106 I HA 0.036 4.208 4.170 0.004 0.000 0.261 106 I C 2.580 178.423 176.117 -0.458 0.000 1.219 106 I CA 1.765 62.708 61.300 -0.596 0.000 1.463 106 I CB -0.235 36.983 38.000 -1.305 0.000 1.092 106 I HN 0.478 nan 8.210 nan 0.000 0.452 107 R N 0.224 120.524 120.500 -0.334 0.000 2.328 107 R HA 0.012 4.354 4.340 0.004 0.000 0.207 107 R C 2.233 178.554 176.300 0.035 0.000 1.056 107 R CA 0.731 56.818 56.100 -0.022 0.000 1.016 107 R CB -0.409 29.904 30.300 0.021 0.000 0.872 107 R HN 0.447 nan 8.270 nan 0.000 0.471 108 A N 0.748 123.515 122.820 -0.089 0.000 1.978 108 A HA -0.140 4.182 4.320 0.004 0.000 0.220 108 A C 0.382 177.862 177.584 -0.173 0.000 1.170 108 A CA 0.725 52.615 52.037 -0.245 0.000 0.636 108 A CB -0.194 18.433 19.000 -0.622 0.000 0.810 108 A HN 0.303 nan 8.150 nan 0.000 0.448 109 W N 0.126 121.446 121.300 0.034 0.000 2.308 109 W HA 0.387 5.049 4.660 0.004 0.000 0.311 109 W C 0.645 177.263 176.519 0.164 0.000 1.088 109 W CA -0.798 56.614 57.345 0.112 0.000 1.309 109 W CB 1.058 30.598 29.460 0.133 0.000 1.229 109 W HN -0.008 nan 8.180 nan 0.000 0.427 110 V N 3.598 123.700 119.914 0.312 0.000 2.469 110 V HA -0.329 3.793 4.120 0.004 0.000 0.251 110 V C 2.283 178.499 176.094 0.203 0.000 1.064 110 V CA 2.457 64.887 62.300 0.217 0.000 1.066 110 V CB -1.061 30.846 31.823 0.139 0.000 0.667 110 V HN 0.718 nan 8.190 nan 0.000 0.461 111 A N -0.785 122.186 122.820 0.251 0.000 1.933 111 A HA -0.272 4.051 4.320 0.004 0.000 0.218 111 A C 1.942 179.599 177.584 0.122 0.000 1.175 111 A CA 1.833 53.969 52.037 0.164 0.000 0.628 111 A CB -0.829 18.306 19.000 0.225 0.000 0.814 111 A HN 0.749 nan 8.150 nan 0.000 0.444 112 W N 0.765 122.108 121.300 0.072 0.000 2.358 112 W HA -0.162 4.501 4.660 0.004 0.000 0.303 112 W C 2.336 178.840 176.519 -0.024 0.000 1.208 112 W CA 1.906 59.253 57.345 0.005 0.000 1.274 112 W CB -0.134 29.339 29.460 0.021 0.000 1.138 112 W HN 0.241 nan 8.180 nan 0.000 0.515 113 R N -0.005 120.600 120.500 0.174 0.000 2.091 113 R HA -0.190 4.152 4.340 0.004 0.000 0.238 113 R C 1.921 178.093 176.300 -0.214 0.000 1.136 113 R CA 1.762 57.838 56.100 -0.040 0.000 0.959 113 R CB -0.789 29.586 30.300 0.125 0.000 0.856 113 R HN 0.234 nan 8.270 nan 0.000 0.437 114 N N 0.244 118.850 118.700 -0.157 0.000 2.106 114 N HA -0.094 4.649 4.740 0.004 0.000 0.188 114 N C 1.585 176.883 175.510 -0.353 0.000 1.029 114 N CA 1.191 54.112 53.050 -0.216 0.000 0.848 114 N CB -0.033 38.349 38.487 -0.174 0.000 1.007 114 N HN 0.163 nan 8.380 nan 0.000 0.423 115 R N -0.715 119.509 120.500 -0.460 0.000 2.308 115 R HA 0.290 4.632 4.340 0.004 0.000 0.202 115 R C 1.171 177.182 176.300 -0.482 0.000 0.898 115 R CA 0.193 55.909 56.100 -0.640 0.000 1.046 115 R CB 0.020 29.589 30.300 -1.217 0.000 1.026 115 R HN 0.312 nan 8.270 nan 0.000 0.512 116 c N -0.399 117.843 118.600 -0.595 0.000 2.878 116 c HA 0.179 4.751 4.570 0.004 0.000 0.490 116 c C 1.234 174.815 174.090 -0.848 0.000 1.339 116 c CA -0.508 55.421 56.329 -0.667 0.000 2.353 116 c CB 0.028 42.039 42.510 -0.831 0.000 3.174 116 c HN 0.373 nan 8.230 nan 0.000 0.569 117 Q N 2.166 121.188 119.800 -1.296 0.000 2.286 117 Q HA 0.021 4.364 4.340 0.004 0.000 0.290 117 Q C -0.098 175.636 176.000 -0.443 0.000 1.049 117 Q CA 0.917 56.089 55.803 -1.052 0.000 0.923 117 Q CB -0.106 28.073 28.738 -0.932 0.000 1.183 117 Q HN 0.654 nan 8.270 nan 0.000 0.383 118 N N 1.824 120.372 118.700 -0.252 0.000 2.725 118 N HA -0.240 4.503 4.740 0.004 0.000 0.249 118 N C -1.183 174.253 175.510 -0.123 0.000 1.103 118 N CA 0.805 53.775 53.050 -0.132 0.000 0.707 118 N CB -0.448 37.976 38.487 -0.106 0.000 1.043 118 N HN 0.556 nan 8.380 nan 0.000 0.553 119 R N -0.040 120.378 120.500 -0.136 0.000 2.854 119 R HA 0.292 4.635 4.340 0.004 0.000 0.271 119 R C -0.927 175.360 176.300 -0.022 0.000 0.994 119 R CA -0.930 55.120 56.100 -0.084 0.000 0.945 119 R CB 1.012 31.246 30.300 -0.110 0.000 1.194 119 R HN -0.018 nan 8.270 nan 0.000 0.476 120 D N 2.160 122.565 120.400 0.008 0.000 2.344 120 D HA 0.059 4.701 4.640 0.004 0.000 0.253 120 D C 0.718 177.075 176.300 0.095 0.000 1.255 120 D CA 0.011 54.033 54.000 0.037 0.000 0.894 120 D CB 1.155 41.967 40.800 0.019 0.000 1.067 120 D HN 0.391 nan 8.370 nan 0.000 0.492 121 V N 1.935 121.937 119.914 0.146 0.000 3.483 121 V HA 0.235 4.357 4.120 0.004 0.000 0.301 121 V C 1.983 178.250 176.094 0.289 0.000 1.389 121 V CA -0.207 62.283 62.300 0.318 0.000 1.101 121 V CB -0.236 31.768 31.823 0.301 0.000 0.971 121 V HN 0.307 nan 8.190 nan 0.000 0.434 122 R N 1.938 122.522 120.500 0.141 0.000 2.103 122 R HA -0.251 4.091 4.340 0.004 0.000 0.242 122 R C 2.460 178.805 176.300 0.075 0.000 1.142 122 R CA 2.488 58.648 56.100 0.100 0.000 0.960 122 R CB -0.429 29.903 30.300 0.054 0.000 0.858 122 R HN 0.893 nan 8.270 nan 0.000 0.439 123 Q N -0.469 119.326 119.800 -0.008 0.000 2.248 123 Q HA -0.233 4.109 4.340 0.004 0.000 0.208 123 Q C 1.203 177.123 176.000 -0.134 0.000 0.984 123 Q CA 1.811 57.541 55.803 -0.122 0.000 0.875 123 Q CB -0.500 28.087 28.738 -0.252 0.000 0.910 123 Q HN 0.468 nan 8.270 nan 0.000 0.433 124 Y N 0.992 121.346 120.300 0.090 0.000 2.439 124 Y HA -0.046 4.505 4.550 0.003 0.000 0.292 124 Y C 2.172 178.115 175.900 0.072 0.000 1.130 124 Y CA 1.085 59.249 58.100 0.107 0.000 1.254 124 Y CB 0.399 38.947 38.460 0.147 0.000 1.000 124 Y HN 0.239 nan 8.280 nan 0.000 0.554 125 V N -3.727 116.297 119.914 0.183 0.000 3.477 125 V HA 0.219 4.342 4.120 0.004 0.000 0.297 125 V C 0.296 176.432 176.094 0.069 0.000 1.433 125 V CA -0.407 61.962 62.300 0.115 0.000 1.052 125 V CB -0.141 31.751 31.823 0.115 0.000 0.895 125 V HN -0.055 nan 8.190 nan 0.000 0.438 126 Q N 1.948 121.779 119.800 0.053 0.000 2.300 126 Q HA 0.371 4.714 4.340 0.004 0.000 0.280 126 Q C 1.430 177.445 176.000 0.024 0.000 1.033 126 Q CA 1.344 57.166 55.803 0.031 0.000 0.903 126 Q CB 0.675 29.422 28.738 0.014 0.000 1.195 126 Q HN 0.993 nan 8.270 nan 0.000 0.386 127 G N 1.932 110.744 108.800 0.021 0.000 2.168 127 G HA2 -0.323 3.640 3.960 0.004 0.000 0.263 127 G HA3 -0.323 3.640 3.960 0.004 0.000 0.263 127 G C 0.720 175.631 174.900 0.018 0.000 0.977 127 G CA 0.295 45.405 45.100 0.017 0.000 0.659 127 G HN 0.671 nan 8.290 nan 0.000 0.533 128 c N 0.239 118.852 118.600 0.022 0.000 2.673 128 c HA 0.549 5.122 4.570 0.004 0.000 0.264 128 c C 2.290 176.390 174.090 0.017 0.000 1.304 128 c CA 0.551 56.891 56.329 0.018 0.000 1.727 128 c CB -0.836 41.686 42.510 0.020 0.000 1.932 128 c HN 2.076 nan 8.230 nan 0.000 0.563 129 G N 1.377 110.188 108.800 0.019 0.000 2.198 129 G HA2 -0.144 3.818 3.960 0.004 0.000 0.257 129 G HA3 -0.144 3.818 3.960 0.004 0.000 0.257 129 G C -0.007 174.904 174.900 0.019 0.000 1.042 129 G CA 0.582 45.693 45.100 0.017 0.000 0.791 129 G HN 0.944 nan 8.290 nan 0.000 0.502 130 V N 0.000 119.929 119.914 0.025 0.000 2.409 130 V HA 0.000 4.122 4.120 0.004 0.000 0.244 130 V CA 0.000 62.317 62.300 0.029 0.000 1.235 130 V CB 0.000 31.843 31.823 0.033 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556