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 1ufg_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGQSQ GGGSVTKKRK LESSESRSSF SQHARTSGRV AVEEVDEEGK DATA SEQUENCE FVRLRNKSNE DQSMGNWQIR RQNGDDPLMT YRFPPKFTLK AGQVVTIWAS DATA SEQUENCE GAGATHSPPT DLVWKAQNTW GCGSSLRTAL INSTGEEVAM RKLVRSGPSS DATA SEQUENCE G 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.900 174.900 -0.000 0.000 0.946 1 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 2 S N 0.314 116.014 115.700 -0.000 0.000 2.622 2 S HA 0.723 5.193 4.470 -0.000 0.000 0.275 2 S C -1.345 173.255 174.600 -0.000 0.000 1.112 2 S CA -0.643 57.557 58.200 -0.000 0.000 0.837 2 S CB 2.086 65.286 63.200 -0.000 0.000 1.082 2 S HN 0.775 9.085 8.310 -0.000 0.000 0.456 3 S N -0.359 115.341 115.700 -0.000 0.000 2.633 3 S HA 0.717 5.187 4.470 -0.000 0.000 0.271 3 S C -1.435 173.165 174.600 -0.000 0.000 1.112 3 S CA 0.414 58.614 58.200 -0.000 0.000 0.828 3 S CB 1.246 64.446 63.200 -0.000 0.000 1.086 3 S HN 1.072 9.382 8.310 -0.000 0.000 0.461 4 G N 1.233 110.032 108.800 -0.000 0.000 2.356 4 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.266 4 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.266 4 G C -1.822 173.078 174.900 -0.000 0.000 1.312 4 G CA -0.269 44.831 45.100 -0.000 0.000 0.922 4 G HN 0.087 8.377 8.290 -0.000 0.000 0.480 5 S N -0.774 114.926 115.700 -0.000 0.000 3.349 5 S HA -0.083 4.387 4.470 -0.000 0.000 0.854 5 S C -1.797 172.803 174.600 -0.000 0.000 1.140 5 S CA 0.321 58.521 58.200 -0.000 0.000 1.044 5 S CB 0.336 63.535 63.200 -0.000 0.000 0.716 5 S HN -0.069 8.241 8.310 -0.000 0.000 0.271 6 S N 1.305 117.004 115.700 -0.000 0.000 2.580 6 S HA 0.115 4.585 4.470 -0.000 0.000 0.281 6 S C -1.623 172.977 174.600 -0.000 0.000 1.129 6 S CA -0.106 58.094 58.200 -0.000 0.000 0.862 6 S CB 1.377 64.577 63.200 -0.000 0.000 1.090 6 S HN 0.166 8.476 8.310 -0.000 0.000 0.451 7 G N 1.754 110.554 108.800 -0.000 0.000 2.744 7 G HA2 0.288 4.248 3.960 -0.000 0.000 0.286 7 G HA3 0.288 4.248 3.960 -0.000 0.000 0.286 7 G C -1.921 172.979 174.900 -0.000 0.000 1.497 7 G CA 0.864 45.964 45.100 -0.000 0.000 1.070 7 G HN 0.197 8.487 8.290 -0.000 0.000 0.539 8 Q N 0.466 120.266 119.800 -0.000 0.000 2.468 8 Q HA 0.064 4.404 4.340 -0.000 0.000 0.263 8 Q C -1.752 174.248 176.000 -0.000 0.000 0.979 8 Q CA 0.262 56.065 55.803 -0.000 0.000 0.932 8 Q CB 2.005 30.742 28.738 -0.000 0.000 1.462 8 Q HN 0.022 8.291 8.270 -0.000 0.000 0.403 9 S N 2.436 118.136 115.700 -0.000 0.000 2.482 9 S HA 0.177 4.647 4.470 -0.000 0.000 0.295 9 S C -2.115 172.485 174.600 -0.000 0.000 1.038 9 S CA 0.031 58.231 58.200 -0.000 0.000 0.968 9 S CB 0.670 63.870 63.200 -0.000 0.000 1.182 9 S HN 0.454 8.764 8.310 -0.000 0.000 0.441 10 Q N 2.473 122.273 119.800 -0.000 0.000 2.527 10 Q HA 0.620 4.960 4.340 -0.000 0.000 0.280 10 Q C -1.713 174.287 176.000 -0.000 0.000 0.977 10 Q CA -0.621 55.182 55.803 -0.000 0.000 0.837 10 Q CB 2.536 31.274 28.738 -0.000 0.000 1.454 10 Q HN 0.671 8.941 8.270 -0.000 0.000 0.387 11 G N -0.510 108.290 108.800 0.000 0.000 2.358 11 G HA2 0.537 4.497 3.960 0.000 0.000 0.301 11 G HA3 0.537 4.497 3.960 0.000 0.000 0.301 11 G C -1.750 173.150 174.900 0.000 0.000 1.539 11 G CA 0.171 45.271 45.100 0.000 0.000 0.893 11 G HN 0.711 9.002 8.290 0.000 0.000 0.636 12 G N -1.483 107.317 108.800 0.000 0.000 2.341 12 G HA2 0.774 4.734 3.960 0.000 0.000 0.300 12 G HA3 0.774 4.734 3.960 0.000 0.000 0.300 12 G C -0.463 174.437 174.900 0.000 0.000 1.706 12 G CA 0.905 46.005 45.100 0.000 0.000 0.916 12 G HN 2.386 10.676 8.290 0.000 0.000 0.716 13 G N 0.448 109.248 108.800 0.000 0.000 2.312 13 G HA2 0.537 4.497 3.960 0.000 0.000 0.322 13 G HA3 0.537 4.497 3.960 0.000 0.000 0.322 13 G C -1.390 173.510 174.900 0.000 0.000 1.645 13 G CA 0.212 45.312 45.100 0.000 0.000 0.919 13 G HN 0.899 9.189 8.290 0.000 0.000 0.699 14 S N 1.052 116.752 115.700 0.000 0.000 2.615 14 S HA 0.222 4.692 4.470 0.000 0.000 0.268 14 S C -1.204 173.396 174.600 0.000 0.000 1.146 14 S CA -0.078 58.122 58.200 0.000 0.000 0.818 14 S CB 1.673 64.873 63.200 0.000 0.000 1.111 14 S HN -0.068 8.242 8.310 0.000 0.000 0.465 15 V N 2.887 122.801 119.914 0.000 0.000 2.325 15 V HA 0.180 4.301 4.120 0.000 0.000 0.280 15 V C -1.303 174.792 176.094 0.000 0.000 1.016 15 V CA -0.165 62.135 62.300 0.000 0.000 0.818 15 V CB 0.796 32.619 31.823 0.000 0.000 1.019 15 V HN 0.248 8.438 8.190 0.000 0.000 0.434 16 T N 7.132 121.686 114.554 0.000 0.000 2.863 16 T HA 0.262 4.612 4.350 0.000 0.000 0.285 16 T C -0.750 173.951 174.700 0.000 0.000 1.009 16 T CA -0.074 62.026 62.100 0.000 0.000 0.989 16 T CB 1.616 70.484 68.868 0.000 0.000 1.004 16 T HN 0.207 8.447 8.240 0.000 0.000 0.455 17 K N 1.400 121.801 120.400 0.000 0.000 1.383 17 K HA -0.261 4.060 4.320 0.000 0.000 0.667 17 K C -0.776 175.824 176.600 0.001 0.000 2.564 17 K CA 1.291 57.579 56.287 0.000 0.000 1.862 17 K CB 0.154 32.655 32.500 0.000 0.000 2.791 17 K HN 0.387 8.637 8.250 0.000 0.000 0.165 18 K N 0.787 121.187 120.400 0.001 0.000 3.135 18 K HA 0.163 4.483 4.320 0.001 0.000 0.210 18 K C -0.564 176.037 176.600 0.001 0.000 1.176 18 K CA -0.814 55.473 56.287 0.001 0.000 1.064 18 K CB -0.263 32.238 32.500 0.001 0.000 1.009 18 K HN 0.435 8.686 8.250 0.001 0.000 0.472 19 R N 0.836 121.336 120.500 0.001 0.000 2.288 19 R HA -0.342 3.999 4.340 0.001 0.000 0.345 19 R C -0.856 175.445 176.300 0.001 0.000 1.094 19 R CA 0.803 56.904 56.100 0.001 0.000 0.897 19 R CB -1.108 29.192 30.300 0.001 0.000 2.636 19 R HN 0.200 8.416 8.270 0.001 0.055 0.491 20 K N -2.190 118.210 120.400 0.001 0.000 1.004 20 K HA -0.329 3.991 4.320 0.001 0.000 0.819 20 K C -2.548 174.052 176.600 0.001 0.000 2.144 20 K CA 0.646 56.933 56.287 0.001 0.000 1.464 20 K CB 0.613 33.114 32.500 0.001 0.000 2.730 20 K HN 0.072 8.323 8.250 0.001 0.000 0.209 21 L N -1.654 119.570 121.223 0.001 0.000 2.849 21 L HA 0.219 4.559 4.340 0.001 0.000 0.256 21 L C -1.173 175.698 176.870 0.001 0.000 0.951 21 L CA 1.272 56.112 54.840 0.001 0.000 1.003 21 L CB 0.407 42.467 42.059 0.001 0.000 1.408 21 L HN 0.237 8.467 8.230 0.001 0.000 0.463 22 E N 4.595 124.795 120.200 0.001 0.000 3.844 22 E HA 0.098 4.449 4.350 0.000 0.000 0.201 22 E C -0.854 175.746 176.600 -0.000 0.000 1.278 22 E CA 0.001 56.401 56.400 0.000 0.000 1.565 22 E CB 0.677 30.378 29.700 0.001 0.000 1.543 22 E HN 0.273 8.633 8.360 0.001 0.000 0.584 23 S N 0.197 115.897 115.700 0.000 0.000 3.385 23 S HA -0.101 4.369 4.470 0.000 0.000 0.613 23 S C -1.125 173.474 174.600 -0.001 0.000 0.653 23 S CA 0.080 58.280 58.200 -0.000 0.000 1.401 23 S CB -0.005 63.195 63.200 -0.000 0.000 1.031 23 S HN -0.482 7.828 8.310 0.000 0.000 0.883 24 S N 4.612 120.312 115.700 -0.001 0.000 2.767 24 S HA 0.077 4.546 4.470 -0.002 0.000 0.300 24 S C -0.967 173.632 174.600 -0.002 0.000 1.123 24 S CA -0.258 57.941 58.200 -0.001 0.000 0.992 24 S CB 0.881 64.080 63.200 -0.000 0.000 1.138 24 S HN -0.068 8.242 8.310 -0.000 0.000 0.550 25 E N -0.556 119.642 120.200 -0.003 0.000 7.670 25 E HA -0.202 4.145 4.350 -0.005 0.000 0.463 25 E C -1.405 175.191 176.600 -0.005 0.000 0.435 25 E CA 0.939 57.336 56.400 -0.004 0.000 0.770 25 E CB 0.179 29.878 29.700 -0.001 0.000 0.972 25 E HN 0.265 8.623 8.360 -0.004 0.000 0.272 26 S N 1.206 116.901 115.700 -0.008 0.000 4.738 26 S HA 0.036 4.503 4.470 -0.006 0.000 0.176 26 S C -1.061 173.531 174.600 -0.012 0.000 1.108 26 S CA 0.199 58.394 58.200 -0.009 0.000 1.277 26 S CB 1.373 64.567 63.200 -0.010 0.000 1.680 26 S HN 0.082 8.386 8.310 -0.009 0.000 0.502 27 R N -0.067 120.422 120.500 -0.018 0.000 2.799 27 R HA 0.204 4.533 4.340 -0.020 0.000 0.270 27 R C -1.947 174.334 176.300 -0.031 0.000 1.010 27 R CA -0.550 55.534 56.100 -0.026 0.000 0.916 27 R CB 1.534 31.812 30.300 -0.036 0.000 1.228 27 R HN -0.412 7.846 8.270 -0.020 0.000 0.469 28 S N 0.408 116.086 115.700 -0.037 0.000 2.776 28 S HA 0.194 4.640 4.470 -0.041 0.000 0.284 28 S C -0.934 173.628 174.600 -0.063 0.000 1.160 28 S CA 0.123 58.303 58.200 -0.034 0.000 1.051 28 S CB 0.822 64.021 63.200 -0.003 0.000 1.037 28 S HN 0.258 8.545 8.310 -0.037 0.000 0.485 29 S N 8.731 124.362 115.700 -0.116 0.000 2.426 29 S HA 0.202 4.466 4.470 -0.344 0.000 0.236 29 S C -1.438 173.063 174.600 -0.165 0.000 1.368 29 S CA -0.867 57.157 58.200 -0.292 0.000 1.154 29 S CB 0.002 62.979 63.200 -0.372 0.000 1.037 29 S HN 0.290 8.540 8.310 -0.100 0.000 0.481 30 F N -0.716 119.198 119.950 -0.059 0.000 2.057 30 F HA -0.421 4.103 4.527 -0.051 -0.027 0.435 30 F C 0.655 176.385 175.800 -0.118 0.000 1.192 30 F CA -0.335 57.623 58.000 -0.070 0.000 1.395 30 F CB -1.332 37.628 39.000 -0.068 0.000 2.318 30 F HN 0.262 8.775 8.300 0.357 0.000 0.716 31 S N 2.702 118.436 115.700 0.057 0.000 3.944 31 S HA -0.137 4.246 4.470 -0.145 0.000 0.215 31 S C 0.122 174.445 174.600 -0.462 0.000 1.220 31 S CA 0.012 58.117 58.200 -0.159 0.000 0.950 31 S CB -0.485 62.688 63.200 -0.046 0.000 1.615 31 S HN 0.481 8.765 8.310 0.074 0.071 0.466 32 Q N 3.537 123.150 119.800 -0.312 0.000 2.379 32 Q HA -0.337 4.033 4.340 -0.137 -0.112 0.320 32 Q C -0.203 175.449 176.000 -0.579 0.000 1.153 32 Q CA 1.769 57.403 55.803 -0.282 0.000 0.993 32 Q CB 0.621 29.268 28.738 -0.151 0.000 1.265 32 Q HN 0.198 8.326 8.270 -0.172 0.038 0.423 33 H N -0.314 118.762 119.070 0.009 0.000 2.826 33 H HA 0.155 4.712 4.556 0.001 0.000 0.255 33 H C -1.903 173.422 175.328 -0.006 0.000 1.427 33 H CA -0.208 55.841 56.048 0.002 0.000 1.521 33 H CB 1.336 31.099 29.762 0.002 0.000 1.934 33 H HN 0.493 8.767 8.280 -0.011 0.000 0.644 34 A N 2.096 124.967 122.820 0.084 0.000 2.294 34 A HA 0.196 4.620 4.320 0.038 -0.082 0.330 34 A C -1.119 176.489 177.584 0.040 0.000 1.133 34 A CA -1.097 50.964 52.037 0.041 0.000 0.836 34 A CB 2.350 21.354 19.000 0.006 0.000 1.190 34 A HN 0.104 8.292 8.150 0.064 0.000 0.492 35 R N 0.031 120.546 120.500 0.024 0.000 2.912 35 R HA 0.178 4.531 4.340 0.021 0.000 0.278 35 R C -1.536 174.771 176.300 0.012 0.000 1.533 35 R CA -0.108 56.003 56.100 0.018 0.000 1.061 35 R CB 2.836 33.145 30.300 0.015 0.000 1.313 35 R HN 0.746 8.908 8.270 0.017 0.117 0.443 36 T N 5.369 119.932 114.554 0.014 0.000 2.913 36 T HA 0.005 4.366 4.350 0.019 0.000 0.297 36 T C -0.476 174.233 174.700 0.015 0.000 1.029 36 T CA 1.490 63.601 62.100 0.018 0.000 1.104 36 T CB 0.731 69.613 68.868 0.023 0.000 0.964 36 T HN 0.348 8.597 8.240 0.015 0.000 0.532 37 S N 4.659 120.368 115.700 0.016 0.000 2.479 37 S HA 0.176 4.653 4.470 0.012 0.000 0.169 37 S C -1.933 172.675 174.600 0.013 0.000 1.181 37 S CA -0.020 58.186 58.200 0.009 0.000 1.169 37 S CB 0.406 63.603 63.200 -0.004 0.000 1.384 37 S HN 0.357 8.609 8.310 0.022 0.071 0.412 38 G N 2.287 111.107 108.800 0.034 0.000 2.553 38 G HA2 -0.016 3.969 3.960 0.042 0.000 0.106 38 G HA3 -0.016 3.982 3.960 0.064 0.000 0.106 38 G C -1.929 173.019 174.900 0.081 0.000 1.126 38 G CA 0.368 45.502 45.100 0.056 0.000 1.075 38 G HN -0.426 7.885 8.290 0.034 0.000 0.472 39 R N -1.185 119.396 120.500 0.135 0.000 2.164 39 R HA 0.242 4.627 4.340 0.075 0.000 0.198 39 R C -0.813 175.553 176.300 0.110 0.000 1.028 39 R CA 0.109 56.278 56.100 0.114 0.000 1.083 39 R CB 1.703 32.078 30.300 0.125 0.000 1.026 39 R HN 0.093 8.485 8.270 0.203 0.000 0.514 40 V N -1.318 118.707 119.914 0.186 0.000 2.567 40 V HA 0.264 4.613 4.120 0.075 -0.184 0.289 40 V C -1.397 174.772 176.094 0.125 0.000 1.049 40 V CA -0.066 62.324 62.300 0.150 0.000 0.969 40 V CB 1.431 33.386 31.823 0.220 0.000 0.995 40 V HN -0.672 7.704 8.190 0.309 0.000 0.471 41 A N 5.342 128.208 122.820 0.076 0.000 2.414 41 A HA 0.628 4.983 4.320 0.058 0.000 0.306 41 A C -1.830 175.775 177.584 0.034 0.000 1.054 41 A CA -1.903 50.165 52.037 0.051 0.000 0.724 41 A CB 4.147 23.166 19.000 0.032 0.000 1.267 41 A HN 1.096 9.169 8.150 0.056 0.111 0.418 42 V N 3.159 123.083 119.914 0.017 0.000 2.324 42 V HA -0.250 3.864 4.120 -0.009 0.000 0.244 42 V C 0.372 176.449 176.094 -0.030 0.000 1.144 42 V CA 1.165 63.455 62.300 -0.017 0.000 1.158 42 V CB -1.534 30.262 31.823 -0.045 0.000 1.254 42 V HN 0.663 8.864 8.190 0.017 0.000 0.492 43 E N 8.961 129.150 120.200 -0.018 0.000 2.045 43 E HA -0.357 3.988 4.350 -0.009 0.000 0.212 43 E C -0.105 176.473 176.600 -0.037 0.000 1.039 43 E CA 2.606 58.997 56.400 -0.016 0.000 0.860 43 E CB 0.544 30.244 29.700 -0.001 0.000 0.776 43 E HN -0.137 8.304 8.360 -0.005 -0.084 0.467 44 E N -4.701 115.464 120.200 -0.060 0.000 2.347 44 E HA 0.178 4.462 4.350 -0.109 0.000 0.285 44 E C -2.689 173.782 176.600 -0.215 0.000 0.925 44 E CA -0.212 56.127 56.400 -0.103 0.000 0.779 44 E CB 3.346 33.016 29.700 -0.050 0.000 1.233 44 E HN -0.176 8.041 8.360 -0.057 0.109 0.414 45 V N 6.862 126.599 119.914 -0.295 0.000 2.376 45 V HA 0.161 3.929 4.120 -0.588 0.000 0.287 45 V C -1.429 174.366 176.094 -0.498 0.000 1.015 45 V CA -1.214 60.810 62.300 -0.460 0.000 0.834 45 V CB 1.453 33.033 31.823 -0.404 0.000 1.001 45 V HN 0.334 8.385 8.190 -0.232 0.000 0.428 46 D N 7.257 127.182 120.400 -0.793 0.000 2.502 46 D HA -0.170 4.159 4.640 -0.518 0.000 0.249 46 D C 1.345 177.441 176.300 -0.340 0.000 1.188 46 D CA 0.944 54.559 54.000 -0.641 0.000 0.890 46 D CB 1.404 41.676 40.800 -0.880 0.000 1.140 46 D HN -0.345 7.296 8.370 -1.215 0.000 0.505 47 E N 7.120 127.192 120.200 -0.214 0.000 2.130 47 E HA -0.423 3.908 4.350 -0.031 0.000 0.196 47 E C 1.496 178.109 176.600 0.022 0.000 0.998 47 E CA 2.867 59.241 56.400 -0.043 0.000 0.806 47 E CB -0.442 29.267 29.700 0.016 0.000 0.738 47 E HN 0.605 8.817 8.360 -0.246 0.000 0.459 48 E N -1.955 118.235 120.200 -0.017 0.000 2.265 48 E HA -0.296 4.107 4.350 0.089 0.000 0.196 48 E C 0.559 177.196 176.600 0.062 0.000 0.996 48 E CA 1.265 57.691 56.400 0.043 0.000 0.832 48 E CB 0.491 30.215 29.700 0.040 0.000 0.756 48 E HN -0.329 8.256 8.360 -0.085 -0.276 0.491 49 G N -1.816 106.988 108.800 0.008 0.000 2.165 49 G HA2 -0.298 3.726 3.960 0.024 0.000 0.226 49 G HA3 -0.298 4.039 3.960 0.214 -0.248 0.226 49 G C -0.370 174.679 174.900 0.248 0.000 1.035 49 G CA 0.273 45.448 45.100 0.124 0.000 0.744 49 G HN 0.034 8.082 8.290 -0.107 0.178 0.501 50 K N -2.074 118.396 120.400 0.117 0.000 2.076 50 K HA -0.056 4.478 4.320 0.357 0.000 0.204 50 K C -1.359 175.540 176.600 0.499 0.000 1.051 50 K CA 2.201 58.683 56.287 0.324 0.000 0.949 50 K CB 0.667 33.394 32.500 0.378 0.000 0.726 50 K HN 0.044 8.252 8.250 -0.069 0.000 0.443 51 F N -9.601 110.373 119.950 0.041 0.000 2.713 51 F HA 0.585 5.429 4.527 0.264 -0.157 0.311 51 F C -2.685 172.831 175.800 -0.474 0.000 1.141 51 F CA -2.270 55.614 58.000 -0.193 0.000 0.939 51 F CB 2.691 41.064 39.000 -1.045 0.000 1.325 51 F HN -0.795 7.155 8.300 -0.584 0.000 0.453 52 V N 0.282 120.003 119.914 -0.322 0.000 2.376 52 V HA 0.176 3.914 4.120 -0.636 0.000 0.287 52 V C -1.109 174.879 176.094 -0.177 0.000 1.015 52 V CA -0.540 61.444 62.300 -0.526 0.000 0.834 52 V CB 2.493 33.708 31.823 -1.014 0.000 1.001 52 V HN 0.379 8.424 8.190 -0.017 0.134 0.428 53 R N 8.308 128.748 120.500 -0.100 0.000 2.229 53 R HA 0.588 5.128 4.340 0.004 -0.198 0.328 53 R C -1.420 174.866 176.300 -0.023 0.000 1.009 53 R CA -1.234 54.862 56.100 -0.006 0.000 0.864 53 R CB 1.743 32.083 30.300 0.068 0.000 1.085 53 R HN 0.963 9.025 8.270 -0.179 0.100 0.453 54 L N 5.015 126.251 121.223 0.021 0.000 2.333 54 L HA 0.463 4.883 4.340 0.012 -0.073 0.280 54 L C -1.973 174.916 176.870 0.031 0.000 1.004 54 L CA -0.845 54.015 54.840 0.033 0.000 0.820 54 L CB 2.944 45.050 42.059 0.080 0.000 1.247 54 L HN 1.073 9.223 8.230 0.050 0.111 0.416 55 R N 2.389 122.901 120.500 0.020 0.000 2.803 55 R HA 0.601 5.067 4.340 0.011 -0.119 0.276 55 R C -2.193 174.112 176.300 0.008 0.000 0.978 55 R CA -1.919 54.188 56.100 0.012 0.000 0.939 55 R CB 4.369 34.675 30.300 0.009 0.000 1.179 55 R HN 0.952 9.295 8.270 0.019 -0.062 0.472 56 N N 1.778 120.474 118.700 -0.006 0.000 2.473 56 N HA 0.168 4.909 4.740 0.003 0.000 0.291 56 N C -0.281 175.229 175.510 -0.000 0.000 1.083 56 N CA -0.416 52.628 53.050 -0.010 0.000 0.951 56 N CB 1.887 40.349 38.487 -0.041 0.000 1.164 56 N HN 0.629 9.002 8.380 -0.012 0.000 0.480 57 K N 2.654 123.060 120.400 0.011 0.000 2.399 57 K HA 0.180 4.504 4.320 0.006 0.000 0.196 57 K C 0.432 177.037 176.600 0.009 0.000 1.117 57 K CA -0.436 55.858 56.287 0.012 0.000 0.965 57 K CB 1.037 33.549 32.500 0.020 0.000 0.983 57 K HN 0.809 8.962 8.250 0.022 0.110 0.531 58 S N 0.294 116.001 115.700 0.012 0.000 2.587 58 S HA -0.200 4.279 4.470 0.014 0.000 0.260 58 S C 0.292 174.890 174.600 -0.004 0.000 1.353 58 S CA 0.116 58.322 58.200 0.010 0.000 0.995 58 S CB 1.329 64.539 63.200 0.017 0.000 0.912 58 S HN -0.551 7.982 8.310 0.017 -0.213 0.568 59 N N -3.503 115.195 118.700 -0.004 0.000 2.250 59 N HA -0.091 4.641 4.740 -0.013 0.000 0.190 59 N C -0.551 174.950 175.510 -0.016 0.000 1.116 59 N CA 0.362 53.406 53.050 -0.010 0.000 0.881 59 N CB 0.588 39.072 38.487 -0.006 0.000 1.006 59 N HN 0.304 8.685 8.380 0.002 0.000 0.491 60 E N 1.082 121.274 120.200 -0.014 0.000 2.151 60 E HA 0.152 4.489 4.350 -0.022 0.000 0.275 60 E C -1.442 175.136 176.600 -0.036 0.000 0.936 60 E CA -1.442 54.946 56.400 -0.020 0.000 0.777 60 E CB 1.346 31.041 29.700 -0.008 0.000 1.108 60 E HN -0.508 7.812 8.360 -0.007 0.036 0.401 61 D N 4.585 124.955 120.400 -0.051 0.000 2.658 61 D HA -0.331 4.236 4.640 -0.089 0.020 0.230 61 D C -0.648 175.595 176.300 -0.094 0.000 1.118 61 D CA 1.860 55.811 54.000 -0.080 0.000 0.848 61 D CB 0.070 40.820 40.800 -0.083 0.000 1.160 61 D HN 0.314 8.657 8.370 -0.045 0.000 0.497 62 Q N 5.639 125.351 119.800 -0.147 0.000 2.278 62 Q HA 0.247 4.513 4.340 -0.122 0.000 0.257 62 Q C -1.054 174.756 176.000 -0.316 0.000 0.928 62 Q CA -1.141 54.535 55.803 -0.212 0.000 0.932 62 Q CB 2.205 30.775 28.738 -0.280 0.000 1.221 62 Q HN 0.419 8.488 8.270 -0.160 0.105 0.434 63 S N 4.782 120.323 115.700 -0.265 0.000 2.452 63 S HA 0.194 4.521 4.470 -0.239 0.000 0.284 63 S C -0.305 173.980 174.600 -0.526 0.000 1.171 63 S CA -0.559 57.488 58.200 -0.255 0.000 1.064 63 S CB 0.552 63.705 63.200 -0.079 0.000 0.967 63 S HN 0.502 8.724 8.310 -0.148 0.000 0.484 64 M N 3.222 122.508 119.600 -0.523 0.000 3.043 64 M HA 0.153 3.738 4.480 -1.492 0.000 0.309 64 M C 0.195 176.457 176.300 -0.063 0.000 1.202 64 M CA -0.525 54.345 55.300 -0.717 0.000 0.869 64 M CB 0.390 32.495 32.600 -0.824 0.000 1.327 64 M HN 0.166 8.180 8.290 -0.279 0.109 0.524 65 G N -0.037 108.798 108.800 0.058 0.000 3.541 65 G HA2 -0.073 4.203 3.960 0.147 0.000 0.253 65 G HA3 -0.073 4.028 3.960 0.105 -0.078 0.253 65 G C -1.239 173.776 174.900 0.191 0.000 1.017 65 G CA -0.093 45.087 45.100 0.135 0.000 1.832 65 G HN 0.167 8.416 8.290 0.026 0.056 0.649 66 N N -2.591 116.265 118.700 0.261 0.000 2.460 66 N HA -0.158 4.679 4.740 0.163 0.000 0.327 66 N C -0.938 174.768 175.510 0.326 0.000 1.633 66 N CA 0.320 53.514 53.050 0.240 0.000 3.235 66 N CB 0.372 38.978 38.487 0.199 0.000 1.560 66 N HN -0.237 8.249 8.380 0.289 0.068 1.134 67 W N -1.083 120.278 121.300 0.101 0.000 2.388 67 W HA -0.247 4.510 4.660 0.102 -0.035 0.349 67 W C -0.351 176.330 176.519 0.271 0.000 1.254 67 W CA 1.425 58.860 57.345 0.150 0.000 1.380 67 W CB 0.037 29.539 29.460 0.069 0.000 1.224 67 W HN -0.395 8.140 8.180 0.757 0.098 0.613 68 Q N -5.969 114.101 119.800 0.450 0.000 2.590 68 Q HA 0.687 5.319 4.340 0.242 -0.147 0.295 68 Q C -1.141 175.033 176.000 0.289 0.000 0.973 68 Q CA -1.401 54.569 55.803 0.279 0.000 0.768 68 Q CB 5.074 33.872 28.738 0.100 0.000 1.479 68 Q HN 1.117 9.488 8.270 0.350 0.109 0.419 69 I N -0.461 120.234 120.570 0.210 0.000 2.447 69 I HA 0.424 4.822 4.170 0.184 -0.118 0.287 69 I C -1.306 174.930 176.117 0.199 0.000 1.023 69 I CA -1.089 60.335 61.300 0.207 0.000 1.083 69 I CB 2.708 40.828 38.000 0.201 0.000 1.245 69 I HN 0.675 8.843 8.210 0.143 0.127 0.434 70 R N 6.390 126.974 120.500 0.140 0.000 2.221 70 R HA 0.228 4.779 4.340 0.170 -0.109 0.327 70 R C -1.521 174.878 176.300 0.164 0.000 1.033 70 R CA -0.416 55.770 56.100 0.143 0.000 0.887 70 R CB 1.632 31.982 30.300 0.084 0.000 1.057 70 R HN 0.803 9.018 8.270 0.100 0.115 0.455 71 R N 5.535 126.189 120.500 0.258 0.000 2.337 71 R HA 0.628 5.227 4.340 0.180 -0.151 0.319 71 R C -2.103 174.317 176.300 0.199 0.000 0.954 71 R CA -1.668 54.601 56.100 0.282 0.000 0.840 71 R CB 2.247 32.902 30.300 0.591 0.000 1.164 71 R HN 0.969 9.302 8.270 0.286 0.108 0.472 72 Q N 6.671 126.547 119.800 0.126 0.000 2.303 72 Q HA 0.337 4.738 4.340 0.101 0.000 0.267 72 Q C -2.763 173.279 176.000 0.069 0.000 1.011 72 Q CA -1.308 54.550 55.803 0.091 0.000 0.740 72 Q CB 3.951 32.728 28.738 0.064 0.000 1.250 72 Q HN 1.000 9.203 8.270 0.099 0.126 0.458 73 N N 4.431 123.173 118.700 0.069 0.000 2.258 73 N HA 0.169 4.931 4.740 0.037 0.000 0.299 73 N C -0.253 175.275 175.510 0.031 0.000 1.047 73 N CA -0.906 52.173 53.050 0.048 0.000 0.814 73 N CB 3.072 41.596 38.487 0.063 0.000 1.413 73 N HN 0.165 8.592 8.380 0.078 0.000 0.478 74 G N 1.907 110.715 108.800 0.012 0.000 2.546 74 G HA2 -0.499 3.457 3.960 -0.006 0.000 0.346 74 G HA3 -0.499 3.461 3.960 -0.000 0.000 0.346 74 G C -0.830 174.076 174.900 0.009 0.000 1.334 74 G CA 0.656 45.757 45.100 0.003 0.000 0.925 74 G HN -0.214 8.079 8.290 0.004 0.000 0.537 75 D N 0.990 121.393 120.400 0.005 0.000 2.558 75 D HA 0.219 4.864 4.640 0.008 0.000 0.221 75 D C -1.081 175.225 176.300 0.009 0.000 1.143 75 D CA 0.241 54.245 54.000 0.006 0.000 1.010 75 D CB -0.172 40.629 40.800 0.002 0.000 1.068 75 D HN -0.041 8.330 8.370 0.000 0.000 0.511 76 D N 1.311 121.721 120.400 0.017 0.000 2.636 76 D HA 0.350 4.996 4.640 0.010 0.000 0.275 76 D C -2.265 174.050 176.300 0.024 0.000 1.130 76 D CA -2.267 51.744 54.000 0.018 0.000 1.031 76 D CB 3.064 43.877 40.800 0.023 0.000 1.451 76 D HN -0.693 7.662 8.370 0.022 0.028 0.505 77 P HA 0.082 4.518 4.420 0.027 0.000 0.280 77 P C -1.305 176.026 177.300 0.051 0.000 1.300 77 P CA -0.257 62.859 63.100 0.027 0.000 0.785 77 P CB 0.354 32.061 31.700 0.011 0.000 0.874 78 L N 5.202 126.462 121.223 0.062 0.000 2.534 78 L HA -0.047 4.530 4.340 0.110 -0.171 0.271 78 L C -0.196 176.747 176.870 0.121 0.000 1.178 78 L CA 0.448 55.344 54.840 0.093 0.000 0.907 78 L CB 0.429 42.534 42.059 0.078 0.000 1.164 78 L HN 0.064 8.324 8.230 0.049 0.000 0.482 79 M N 8.645 128.359 119.600 0.189 0.000 2.268 79 M HA 0.283 4.878 4.480 0.191 0.000 0.344 79 M C -1.008 175.475 176.300 0.306 0.000 1.106 79 M CA -0.372 55.086 55.300 0.263 0.000 1.010 79 M CB 2.357 35.171 32.600 0.356 0.000 1.649 79 M HN 0.336 8.758 8.290 0.220 0.000 0.443 80 T N 7.434 122.124 114.554 0.227 0.000 2.947 80 T HA 0.401 5.102 4.350 0.187 -0.238 0.337 80 T C -0.971 173.777 174.700 0.079 0.000 1.139 80 T CA -0.303 61.891 62.100 0.156 0.000 0.992 80 T CB -0.139 68.786 68.868 0.095 0.000 1.043 80 T HN 0.436 8.793 8.240 0.196 0.000 0.498 81 Y N 8.667 128.852 120.300 -0.192 0.000 2.680 81 Y HA -0.259 3.959 4.550 -0.553 0.000 0.356 81 Y C -1.834 173.811 175.900 -0.425 0.000 1.122 81 Y CA -0.511 57.227 58.100 -0.603 0.000 1.509 81 Y CB 0.332 38.091 38.460 -1.168 0.000 1.245 81 Y HN 0.647 9.020 8.280 0.154 0.000 0.513 82 R N 9.034 129.208 120.500 -0.544 0.000 2.248 82 R HA -0.068 4.271 4.340 -0.158 -0.094 0.328 82 R C -0.868 175.081 176.300 -0.585 0.000 1.067 82 R CA -0.414 55.471 56.100 -0.358 0.000 0.924 82 R CB 0.106 30.308 30.300 -0.163 0.000 1.013 82 R HN -0.275 7.736 8.270 -0.431 0.000 0.454 83 F N 7.245 126.996 119.950 -0.332 0.000 2.532 83 F HA -0.089 4.111 4.527 -0.545 0.000 0.323 83 F C -1.416 174.266 175.800 -0.196 0.000 1.234 83 F CA -0.128 57.676 58.000 -0.327 0.000 1.323 83 F CB -0.362 38.538 39.000 -0.167 0.000 1.183 83 F HN 0.519 8.778 8.300 0.124 0.115 0.589 84 P HA 0.292 4.747 4.420 0.059 0.000 0.275 84 P C -1.611 175.787 177.300 0.163 0.000 1.228 84 P CA -1.707 61.465 63.100 0.119 0.000 0.786 84 P CB -0.526 31.284 31.700 0.183 0.000 0.927 85 P HA -0.052 4.442 4.420 0.122 -0.000 0.242 85 P C -1.073 176.291 177.300 0.107 0.000 1.197 85 P CA 0.839 64.004 63.100 0.109 0.000 0.765 85 P CB 0.047 31.794 31.700 0.079 0.000 0.936 86 K N -1.959 118.524 120.400 0.138 0.000 3.237 86 K HA 0.192 4.554 4.320 0.070 0.000 0.197 86 K C -1.705 174.987 176.600 0.153 0.000 1.133 86 K CA -0.628 55.724 56.287 0.109 0.000 0.944 86 K CB -0.516 32.034 32.500 0.083 0.000 0.952 86 K HN -0.260 7.997 8.250 0.173 0.097 0.515 87 F N -0.305 119.628 119.950 -0.028 0.000 2.551 87 F HA 0.221 4.720 4.527 -0.046 0.000 0.316 87 F C -2.046 173.656 175.800 -0.163 0.000 1.089 87 F CA -0.786 57.170 58.000 -0.073 0.000 0.915 87 F CB 4.160 43.125 39.000 -0.059 0.000 1.186 87 F HN -0.658 7.762 8.300 0.200 0.000 0.456 88 T N 8.006 122.304 114.554 -0.428 0.000 3.050 88 T HA 0.204 4.528 4.350 -0.242 -0.120 0.310 88 T C -1.984 172.485 174.700 -0.385 0.000 0.978 88 T CA -0.255 61.657 62.100 -0.314 0.000 1.013 88 T CB 2.220 70.949 68.868 -0.232 0.000 1.000 88 T HN 0.163 7.855 8.240 -0.913 0.000 0.447 89 L N 8.511 129.563 121.223 -0.286 0.000 2.356 89 L HA 0.261 4.471 4.340 -0.218 0.000 0.282 89 L C -1.223 175.535 176.870 -0.187 0.000 1.132 89 L CA -1.642 53.066 54.840 -0.219 0.000 0.923 89 L CB 0.204 42.145 42.059 -0.195 0.000 1.278 89 L HN 0.971 9.014 8.230 -0.312 0.000 0.436 90 K N 5.645 125.946 120.400 -0.165 0.000 2.393 90 K HA -0.248 4.000 4.320 -0.120 0.000 0.264 90 K C -0.549 175.997 176.600 -0.091 0.000 0.979 90 K CA 1.173 57.388 56.287 -0.120 0.000 0.893 90 K CB 0.110 32.547 32.500 -0.105 0.000 0.967 90 K HN -0.519 7.617 8.250 -0.189 0.000 0.521 91 A N -0.477 122.302 122.820 -0.068 0.000 2.401 91 A HA -0.145 4.146 4.320 -0.048 0.000 0.259 91 A C 0.990 178.551 177.584 -0.037 0.000 1.103 91 A CA 0.329 52.338 52.037 -0.047 0.000 0.789 91 A CB -0.045 18.934 19.000 -0.035 0.000 1.035 91 A HN 0.214 8.325 8.150 -0.065 0.000 0.491 92 G N 2.655 111.439 108.800 -0.028 0.000 2.168 92 G HA2 -0.504 3.583 3.960 -0.013 0.000 0.263 92 G HA3 -0.504 3.446 3.960 -0.018 0.000 0.263 92 G C -0.303 174.584 174.900 -0.021 0.000 0.977 92 G CA 0.241 45.330 45.100 -0.019 0.000 0.659 92 G HN 0.560 8.834 8.290 -0.025 0.000 0.533 93 Q N -0.819 118.961 119.800 -0.032 0.000 2.237 93 Q HA 0.348 4.673 4.340 -0.025 0.000 0.219 93 Q C -1.503 174.489 176.000 -0.013 0.000 0.999 93 Q CA -0.422 55.362 55.803 -0.031 0.000 0.959 93 Q CB 1.813 30.518 28.738 -0.055 0.000 1.173 93 Q HN -0.679 7.500 8.270 -0.042 0.066 0.527 94 V N -1.716 118.199 119.914 0.003 0.000 3.147 94 V HA 0.810 5.108 4.120 0.023 -0.164 0.306 94 V C -2.307 173.824 176.094 0.063 0.000 1.209 94 V CA -1.865 60.450 62.300 0.026 0.000 1.023 94 V CB 4.382 36.219 31.823 0.023 0.000 1.059 94 V HN -0.077 8.113 8.190 0.000 0.000 0.435 95 V N 4.063 124.033 119.914 0.093 0.000 2.971 95 V HA 0.388 4.702 4.120 0.165 -0.095 0.309 95 V C -2.539 173.629 176.094 0.125 0.000 1.130 95 V CA -1.722 60.676 62.300 0.163 0.000 0.964 95 V CB 4.664 36.659 31.823 0.286 0.000 1.029 95 V HN 1.047 9.176 8.190 0.073 0.105 0.427 96 T N 9.286 123.923 114.554 0.139 0.000 2.809 96 T HA 0.421 4.915 4.350 -0.031 -0.163 0.284 96 T C -1.518 173.239 174.700 0.096 0.000 0.992 96 T CA -0.649 61.459 62.100 0.014 0.000 0.957 96 T CB 1.249 70.065 68.868 -0.086 0.000 0.942 96 T HN 0.726 8.964 8.240 0.202 0.124 0.439 97 I N 6.322 126.916 120.570 0.041 0.000 2.395 97 I HA 0.105 4.415 4.170 0.235 0.000 0.282 97 I C -1.455 174.874 176.117 0.352 0.000 1.107 97 I CA -1.064 60.326 61.300 0.150 0.000 1.210 97 I CB -1.404 36.549 38.000 -0.078 0.000 1.456 97 I HN 1.042 9.109 8.210 -0.019 0.132 0.504 98 W N 6.109 127.630 121.300 0.369 0.000 2.079 98 W HA 0.075 5.189 4.660 0.574 -0.110 0.354 98 W C -0.592 176.149 176.519 0.369 0.000 1.302 98 W CA 0.309 57.902 57.345 0.414 0.000 1.281 98 W CB 0.797 30.414 29.460 0.262 0.000 1.165 98 W HN 0.686 9.185 8.180 0.669 0.082 0.603 99 A N -0.948 122.213 122.820 0.568 0.000 2.325 99 A HA 0.300 4.743 4.320 0.206 0.000 0.333 99 A C -0.625 177.076 177.584 0.195 0.000 1.155 99 A CA -1.983 50.218 52.037 0.273 0.000 0.814 99 A CB 1.843 20.958 19.000 0.193 0.000 1.206 99 A HN 0.343 8.895 8.150 0.670 0.000 0.482 100 S N 1.737 117.471 115.700 0.057 0.000 2.393 100 S HA -0.365 4.134 4.470 0.048 0.000 0.235 100 S C 1.522 176.144 174.600 0.036 0.000 1.061 100 S CA 2.643 60.853 58.200 0.016 0.000 1.129 100 S CB 0.108 63.258 63.200 -0.083 0.000 1.011 100 S HN 0.347 8.640 8.310 -0.027 0.000 0.436 101 G N -0.080 108.733 108.800 0.021 0.000 3.286 101 G HA2 0.127 4.108 3.960 0.035 0.000 0.303 101 G HA3 0.127 4.134 3.960 0.014 -0.039 0.303 101 G C -2.141 172.824 174.900 0.110 0.000 0.974 101 G CA -0.554 44.570 45.100 0.041 0.000 1.635 101 G HN -0.070 8.081 8.290 -0.022 0.126 0.535 102 A N 3.068 125.981 122.820 0.154 0.000 2.519 102 A HA 0.140 4.587 4.320 0.213 0.000 0.236 102 A C -0.751 176.946 177.584 0.188 0.000 0.875 102 A CA -0.118 52.066 52.037 0.244 0.000 1.172 102 A CB 1.007 20.263 19.000 0.427 0.000 1.211 102 A HN -0.687 7.508 8.150 0.125 0.031 0.454 103 G N -1.006 107.844 108.800 0.084 0.000 2.424 103 G HA2 -0.385 3.570 3.960 -0.009 0.000 0.294 103 G HA3 -0.385 3.580 3.960 0.009 0.000 0.294 103 G C -0.705 174.133 174.900 -0.104 0.000 0.939 103 G CA 1.074 46.177 45.100 0.004 0.000 1.143 103 G HN 0.185 8.519 8.290 0.074 0.000 0.507 104 A N -1.659 121.084 122.820 -0.129 0.000 2.580 104 A HA 0.241 4.091 4.320 -0.783 0.000 0.275 104 A C -1.405 175.980 177.584 -0.331 0.000 1.321 104 A CA -0.672 51.092 52.037 -0.454 0.000 0.924 104 A CB 2.117 20.916 19.000 -0.336 0.000 1.512 104 A HN -0.185 7.966 8.150 -0.014 -0.010 0.492 105 T N 0.389 114.693 114.554 -0.416 0.000 3.186 105 T HA 0.063 4.363 4.350 -0.083 0.000 0.320 105 T C -1.922 172.749 174.700 -0.049 0.000 0.955 105 T CA -0.183 61.808 62.100 -0.182 0.000 1.030 105 T CB 1.150 69.895 68.868 -0.204 0.000 1.013 105 T HN -0.183 7.625 8.240 -0.721 0.000 0.454 106 H N 5.564 124.614 119.070 -0.033 0.000 3.257 106 H HA -0.179 4.440 4.556 0.105 0.000 0.256 106 H C -0.509 174.845 175.328 0.043 0.000 0.885 106 H CA 1.100 57.178 56.048 0.051 0.000 1.406 106 H CB 0.223 30.028 29.762 0.072 0.000 1.506 106 H HN 0.118 8.503 8.280 0.176 0.000 0.527 107 S N 6.215 121.861 115.700 -0.089 0.000 2.235 107 S HA 0.263 4.676 4.470 -0.096 0.000 0.152 107 S C -2.410 172.145 174.600 -0.077 0.000 1.649 107 S CA -1.808 56.344 58.200 -0.081 0.000 1.277 107 S CB 0.460 63.645 63.200 -0.025 0.000 1.299 107 S HN 0.061 8.255 8.310 -0.013 0.108 0.388 108 P HA 0.615 5.204 4.420 0.032 -0.150 0.276 108 P C -1.699 175.583 177.300 -0.030 0.000 1.261 108 P CA -1.124 61.935 63.100 -0.069 0.000 0.800 108 P CB -0.660 30.971 31.700 -0.115 0.000 1.066 109 P HA 0.005 4.519 4.420 0.157 0.000 0.233 109 P C 0.174 177.573 177.300 0.166 0.000 1.167 109 P CA 1.288 64.426 63.100 0.062 0.000 0.770 109 P CB 0.523 32.128 31.700 -0.159 0.000 0.837 110 T N -2.816 111.791 114.554 0.088 0.000 2.496 110 T HA -0.327 4.103 4.350 0.132 0.000 0.254 110 T C 0.579 175.399 174.700 0.201 0.000 1.161 110 T CA 2.078 64.253 62.100 0.125 0.000 1.231 110 T CB 0.137 69.048 68.868 0.071 0.000 0.866 110 T HN -0.386 7.831 8.240 0.033 0.042 0.396 111 D N 2.389 122.902 120.400 0.189 0.000 2.341 111 D HA 0.272 5.277 4.640 0.394 -0.128 0.245 111 D C -0.887 175.585 176.300 0.287 0.000 1.106 111 D CA 1.224 55.415 54.000 0.319 0.000 0.905 111 D CB 1.237 42.214 40.800 0.295 0.000 1.202 111 D HN 0.035 8.429 8.370 0.125 0.051 0.426 112 L N -0.431 121.083 121.223 0.485 0.000 2.409 112 L HA 0.312 4.919 4.340 0.444 0.000 0.255 112 L C -2.055 175.225 176.870 0.683 0.000 1.027 112 L CA -0.887 54.281 54.840 0.545 0.000 0.834 112 L CB 4.620 46.953 42.059 0.456 0.000 1.426 112 L HN 0.598 9.160 8.230 0.671 0.071 0.411 113 V N -0.270 120.043 119.914 0.666 0.000 2.447 113 V HA 0.138 4.662 4.120 0.451 -0.134 0.292 113 V C -1.393 174.857 176.094 0.261 0.000 1.021 113 V CA -1.060 61.456 62.300 0.360 0.000 0.850 113 V CB 1.518 33.444 31.823 0.172 0.000 1.005 113 V HN 0.066 8.691 8.190 0.726 0.000 0.426 114 W N 9.919 131.253 121.300 0.055 0.000 2.581 114 W HA 0.028 4.732 4.660 0.075 0.000 0.359 114 W C -1.010 175.467 176.519 -0.069 0.000 1.167 114 W CA -1.208 56.118 57.345 -0.032 0.000 1.517 114 W CB -0.603 28.695 29.460 -0.270 0.000 1.519 114 W HN 0.973 9.276 8.180 0.408 0.121 0.431 115 K N 7.682 128.190 120.400 0.179 0.000 2.044 115 K HA -0.325 3.969 4.320 -0.043 0.000 0.204 115 K C 1.368 177.905 176.600 -0.104 0.000 1.049 115 K CA 2.880 59.165 56.287 -0.003 0.000 0.945 115 K CB -0.037 32.455 32.500 -0.014 0.000 0.724 115 K HN -0.361 8.038 8.250 0.249 0.000 0.440 116 A N -1.465 121.347 122.820 -0.012 0.000 1.894 116 A HA -0.281 4.001 4.320 -0.063 0.000 0.220 116 A C 0.236 177.568 177.584 -0.419 0.000 1.237 116 A CA 2.392 54.366 52.037 -0.106 0.000 0.660 116 A CB -0.833 18.270 19.000 0.171 0.000 0.835 116 A HN 0.007 8.282 8.150 0.208 0.000 0.461 117 Q N -3.045 116.134 119.800 -1.035 0.000 2.171 117 Q HA 0.067 3.968 4.340 -0.732 0.000 0.217 117 Q C -0.824 174.772 176.000 -0.673 0.000 0.995 117 Q CA -1.102 54.029 55.803 -1.119 0.000 0.979 117 Q CB 2.329 29.743 28.738 -2.206 0.000 1.152 117 Q HN -0.287 6.954 8.270 -1.716 0.000 0.525 118 N N -4.995 113.402 118.700 -0.506 0.000 2.348 118 N HA -0.056 4.543 4.740 -0.236 0.000 0.183 118 N C -0.496 174.883 175.510 -0.217 0.000 1.094 118 N CA 0.711 53.595 53.050 -0.278 0.000 0.885 118 N CB 2.223 40.599 38.487 -0.185 0.000 1.065 118 N HN 0.185 8.251 8.380 -0.524 0.000 0.472 119 T N -2.996 111.379 114.554 -0.298 0.000 3.128 119 T HA 0.039 4.351 4.350 -0.065 0.000 0.363 119 T C -1.441 173.186 174.700 -0.121 0.000 1.610 119 T CA -0.084 61.940 62.100 -0.127 0.000 1.126 119 T CB 1.505 70.365 68.868 -0.013 0.000 1.416 119 T HN -0.705 7.260 8.240 -0.459 0.000 0.480 120 W N 6.123 127.456 121.300 0.055 0.000 2.318 120 W HA -0.252 4.574 4.660 0.277 0.000 0.313 120 W C -0.440 176.114 176.519 0.058 0.000 1.221 120 W CA 2.518 59.943 57.345 0.134 0.000 1.266 120 W CB 0.369 29.901 29.460 0.119 0.000 1.150 120 W HN -0.087 8.279 8.180 0.310 0.000 0.496 121 G N -6.584 102.366 108.800 0.249 0.000 2.435 121 G HA2 -0.167 3.846 3.960 0.088 0.000 0.603 121 G HA3 -0.167 3.880 3.960 0.145 0.000 0.603 121 G C -2.922 172.053 174.900 0.124 0.000 1.496 121 G CA -1.053 44.133 45.100 0.143 0.000 0.896 121 G HN -0.872 7.575 8.290 0.250 -0.006 0.657 122 C N 1.051 120.403 119.300 0.085 0.000 2.656 122 C HA 0.545 5.136 4.460 0.094 -0.074 0.404 122 C C 0.248 175.273 174.990 0.057 0.000 1.423 122 C CA -1.589 57.476 59.018 0.080 0.000 1.784 122 C CB 2.551 30.336 27.740 0.074 0.000 2.093 122 C HN 0.336 8.606 8.230 0.067 0.000 0.492 123 G N -0.352 108.479 108.800 0.052 0.000 2.375 123 G HA2 -0.074 3.885 3.960 -0.001 0.000 0.663 123 G HA3 -0.074 3.885 3.960 -0.001 0.000 0.663 123 G C -1.463 173.404 174.900 -0.056 0.000 1.391 123 G CA -0.742 44.360 45.100 0.004 0.000 0.949 123 G HN -0.189 8.148 8.290 0.079 0.000 0.646 124 S N -1.571 114.042 115.700 -0.145 0.000 2.353 124 S HA -0.209 3.918 4.470 -0.571 0.000 0.222 124 S C 0.261 174.646 174.600 -0.359 0.000 1.035 124 S CA 1.564 59.546 58.200 -0.363 0.000 1.025 124 S CB 0.634 63.661 63.200 -0.289 0.000 0.902 124 S HN 0.049 8.296 8.310 -0.105 0.000 0.440 125 S N 2.720 118.315 115.700 -0.176 0.000 2.457 125 S HA 0.315 4.844 4.470 -0.135 -0.140 0.289 125 S C -1.350 173.226 174.600 -0.041 0.000 1.163 125 S CA 0.474 58.610 58.200 -0.106 0.000 1.078 125 S CB 0.572 63.732 63.200 -0.068 0.000 0.987 125 S HN -0.506 7.726 8.310 -0.128 0.000 0.482 126 L N 4.220 125.437 121.223 -0.011 0.000 2.371 126 L HA 0.376 4.801 4.340 0.025 -0.070 0.262 126 L C -2.074 174.808 176.870 0.021 0.000 1.006 126 L CA -0.555 54.297 54.840 0.021 0.000 0.818 126 L CB 3.710 45.794 42.059 0.042 0.000 1.354 126 L HN 1.115 9.234 8.230 -0.011 0.105 0.415 127 R N -0.010 120.505 120.500 0.025 0.000 2.514 127 R HA 0.383 4.731 4.340 0.013 0.000 0.296 127 R C -1.997 174.310 176.300 0.012 0.000 1.012 127 R CA -0.213 55.898 56.100 0.019 0.000 0.897 127 R CB 3.926 34.242 30.300 0.027 0.000 1.184 127 R HN 0.131 8.568 8.270 0.038 -0.144 0.440 128 T N 8.886 123.425 114.554 -0.024 0.000 2.906 128 T HA 0.894 5.459 4.350 -0.026 -0.230 0.302 128 T C -1.969 172.704 174.700 -0.046 0.000 1.002 128 T CA -0.412 61.650 62.100 -0.064 0.000 0.988 128 T CB 2.204 70.963 68.868 -0.181 0.000 0.972 128 T HN 0.390 8.512 8.240 -0.026 0.102 0.447 129 A N 7.222 130.035 122.820 -0.011 0.000 2.386 129 A HA 0.743 5.149 4.320 -0.008 -0.090 0.308 129 A C -3.051 174.548 177.584 0.025 0.000 1.128 129 A CA -2.599 49.440 52.037 0.002 0.000 0.789 129 A CB 3.769 22.775 19.000 0.009 0.000 1.325 129 A HN 1.240 9.284 8.150 0.013 0.114 0.437 130 L N 0.212 121.453 121.223 0.031 0.000 2.333 130 L HA 0.533 5.055 4.340 0.123 -0.108 0.280 130 L C -2.227 174.640 176.870 -0.004 0.000 1.004 130 L CA -1.109 53.776 54.840 0.074 0.000 0.820 130 L CB 3.935 46.072 42.059 0.131 0.000 1.247 130 L HN 0.765 9.003 8.230 0.013 0.000 0.416 131 I N 6.069 126.642 120.570 0.004 0.000 2.355 131 I HA 0.546 4.812 4.170 -0.153 -0.188 0.288 131 I C -0.442 175.528 176.117 -0.246 0.000 0.999 131 I CA -3.830 57.408 61.300 -0.103 0.000 1.163 131 I CB -0.138 37.839 38.000 -0.038 0.000 1.316 131 I HN 1.057 9.199 8.210 0.095 0.125 0.454 132 N N 8.997 127.348 118.700 -0.583 0.000 2.262 132 N HA -0.100 3.473 4.740 -1.946 0.000 0.260 132 N C 0.890 176.057 175.510 -0.572 0.000 1.305 132 N CA -0.160 52.169 53.050 -1.201 0.000 0.913 132 N CB 0.404 38.128 38.487 -1.272 0.000 1.116 132 N HN 0.018 8.093 8.380 -0.510 0.000 0.512 133 S N 0.081 115.485 115.700 -0.493 0.000 2.401 133 S HA -0.369 4.138 4.470 0.061 0.000 0.236 133 S C 0.593 175.146 174.600 -0.079 0.000 1.058 133 S CA 2.813 60.971 58.200 -0.071 0.000 1.151 133 S CB -0.033 63.197 63.200 0.050 0.000 1.049 133 S HN 0.415 8.262 8.310 -0.772 0.000 0.432 134 T N -0.018 114.468 114.554 -0.113 0.000 2.828 134 T HA -0.008 4.316 4.350 -0.044 0.000 0.290 134 T C 1.317 175.962 174.700 -0.093 0.000 1.019 134 T CA -0.616 61.437 62.100 -0.078 0.000 1.031 134 T CB 0.930 69.757 68.868 -0.068 0.000 1.001 134 T HN -0.485 7.859 8.240 -0.147 -0.192 0.531 135 G N 0.726 109.492 108.800 -0.057 0.000 3.084 135 G HA2 -0.112 3.819 3.960 -0.047 0.000 0.254 135 G HA3 -0.112 3.829 3.960 -0.032 0.000 0.254 135 G C -1.499 173.364 174.900 -0.061 0.000 0.834 135 G CA -0.175 44.896 45.100 -0.049 0.000 1.999 135 G HN 0.363 8.629 8.290 -0.041 0.000 0.611 136 E N 0.464 120.605 120.200 -0.097 0.000 2.292 136 E HA 0.251 4.558 4.350 -0.071 0.000 0.272 136 E C -1.986 174.535 176.600 -0.132 0.000 0.881 136 E CA -1.673 54.667 56.400 -0.101 0.000 0.754 136 E CB 3.307 32.945 29.700 -0.103 0.000 1.201 136 E HN 0.044 8.252 8.360 -0.131 0.073 0.425 137 E N 6.563 126.707 120.200 -0.094 0.000 2.313 137 E HA 0.215 4.721 4.350 -0.106 -0.219 0.276 137 E C -0.096 176.443 176.600 -0.103 0.000 1.031 137 E CA -0.581 55.766 56.400 -0.089 0.000 0.857 137 E CB 0.970 30.643 29.700 -0.046 0.000 1.040 137 E HN 0.429 8.748 8.360 -0.068 0.000 0.408 138 V N -1.054 118.790 119.914 -0.116 0.000 2.908 138 V HA 0.401 4.530 4.120 -0.085 -0.059 0.240 138 V C -1.380 174.699 176.094 -0.026 0.000 1.117 138 V CA -0.007 62.237 62.300 -0.093 0.000 1.133 138 V CB 2.119 33.844 31.823 -0.164 0.000 0.857 138 V HN 0.581 8.701 8.190 -0.117 0.000 0.478 139 A N -1.738 121.077 122.820 -0.009 0.000 2.515 139 A HA 0.537 5.007 4.320 0.008 -0.145 0.298 139 A C -2.553 175.034 177.584 0.005 0.000 1.059 139 A CA -1.296 50.748 52.037 0.012 0.000 0.698 139 A CB 3.283 22.307 19.000 0.040 0.000 1.289 139 A HN -0.798 7.342 8.150 -0.017 0.000 0.404 140 M N -1.437 118.165 119.600 0.003 0.000 2.591 140 M HA 0.545 5.022 4.480 -0.005 0.000 0.306 140 M C -1.772 174.526 176.300 -0.004 0.000 1.190 140 M CA -0.750 54.549 55.300 -0.001 0.000 0.889 140 M CB 4.559 37.161 32.600 0.003 0.000 1.728 140 M HN 0.459 8.630 8.290 0.006 0.123 0.458 141 R N 0.259 120.750 120.500 -0.015 0.000 2.713 141 R HA 0.372 4.709 4.340 -0.005 0.000 0.282 141 R C -2.381 173.911 176.300 -0.015 0.000 1.472 141 R CA -0.060 56.026 56.100 -0.023 0.000 1.060 141 R CB 2.294 32.555 30.300 -0.065 0.000 1.237 141 R HN 0.982 9.141 8.270 -0.018 0.100 0.484 142 K N 5.938 126.353 120.400 0.025 0.000 2.098 142 K HA 0.338 4.771 4.320 0.022 -0.099 0.258 142 K C -2.375 174.254 176.600 0.048 0.000 0.973 142 K CA -0.898 55.416 56.287 0.044 0.000 0.898 142 K CB 3.113 35.658 32.500 0.075 0.000 1.057 142 K HN 0.372 8.542 8.250 0.049 0.109 0.447 143 L N 2.414 123.669 121.223 0.053 0.000 2.516 143 L HA 0.344 4.715 4.340 0.053 0.000 0.267 143 L C -2.541 174.364 176.870 0.058 0.000 0.957 143 L CA 0.394 55.283 54.840 0.083 0.000 0.860 143 L CB 3.941 46.080 42.059 0.132 0.000 1.265 143 L HN 0.409 8.666 8.230 0.045 0.000 0.403 144 V N 3.782 123.713 119.914 0.028 0.000 2.483 144 V HA 0.319 4.470 4.120 -0.176 -0.136 0.297 144 V C -1.643 174.307 176.094 -0.240 0.000 1.027 144 V CA -1.877 60.362 62.300 -0.102 0.000 0.855 144 V CB 2.755 34.572 31.823 -0.010 0.000 0.995 144 V HN -0.201 8.018 8.190 0.049 0.000 0.424 145 R N 7.368 127.437 120.500 -0.719 0.000 2.490 145 R HA 0.075 3.969 4.340 -0.744 0.000 0.280 145 R C -0.166 175.960 176.300 -0.291 0.000 1.077 145 R CA 0.087 55.615 56.100 -0.953 0.000 1.065 145 R CB 1.494 30.833 30.300 -1.601 0.000 1.003 145 R HN -0.033 7.670 8.270 -0.742 0.122 0.470 146 S N 4.470 120.124 115.700 -0.077 0.000 3.900 146 S HA -0.005 4.446 4.470 -0.032 0.000 0.248 146 S C -0.013 174.566 174.600 -0.035 0.000 1.310 146 S CA 0.006 58.193 58.200 -0.021 0.000 0.915 146 S CB -0.738 62.485 63.200 0.038 0.000 1.588 146 S HN 0.370 8.717 8.310 0.062 0.000 0.472 147 G N 4.839 113.596 108.800 -0.071 0.000 2.537 147 G HA2 0.274 4.210 3.960 -0.040 0.000 0.297 147 G HA3 0.274 4.189 3.960 -0.075 0.000 0.297 147 G C -2.514 172.368 174.900 -0.031 0.000 1.310 147 G CA -0.993 44.074 45.100 -0.055 0.000 1.027 147 G HN -0.456 7.753 8.290 -0.094 0.025 0.505 148 P HA 0.184 4.598 4.420 -0.011 0.000 0.277 148 P C -1.268 176.022 177.300 -0.017 0.000 1.240 148 P CA -0.487 62.604 63.100 -0.015 0.000 0.798 148 P CB 1.167 32.861 31.700 -0.011 0.000 0.979 149 S N -0.394 115.299 115.700 -0.012 0.000 2.616 149 S HA 0.182 4.643 4.470 -0.015 0.000 0.277 149 S C 0.021 174.615 174.600 -0.010 0.000 1.234 149 S CA -0.628 57.565 58.200 -0.011 0.000 1.028 149 S CB 0.858 64.054 63.200 -0.007 0.000 0.988 149 S HN -0.076 8.229 8.310 -0.008 0.000 0.522 150 S N 2.735 118.428 115.700 -0.011 0.000 2.516 150 S HA 0.085 4.549 4.470 -0.010 0.000 0.282 150 S C 0.279 174.874 174.600 -0.007 0.000 1.286 150 S CA 0.057 58.252 58.200 -0.009 0.000 1.066 150 S CB 0.551 63.745 63.200 -0.010 0.000 0.884 150 S HN 0.140 8.443 8.310 -0.012 0.000 0.491 151 G N 0.000 108.796 108.800 -0.006 0.000 5.446 151 G HA2 0.000 nan 3.960 nan 0.000 0.244 151 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 151 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 151 G HN 0.000 8.286 8.290 -0.006 0.000 0.925