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 2dgy_1_A DATA FIRST_RESID 10 DATA SEQUENCE GSSGSSGEHI VPSNQQQIVR VLRTPGNNLH EVETAQGQRF LVSMPSKYRK DATA SEQUENCE NIWIKRGDFL IVDPIEEGEK VKAEISFVLC KDHVRSLQKE GFWPEAFSEV DATA SEQUENCE AEKHNSGPSS 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 10 G HA2 0.000 nan 3.960 nan 0.000 0.244 10 G HA3 0.000 3.964 3.960 0.007 0.000 0.244 10 G C 0.000 174.905 174.900 0.009 0.000 0.946 10 G CA 0.000 45.104 45.100 0.007 0.000 0.502 11 S N -1.042 114.665 115.700 0.011 0.000 2.636 11 S HA 0.193 4.671 4.470 0.014 0.000 0.266 11 S C -1.208 173.402 174.600 0.016 0.000 1.147 11 S CA 0.077 58.285 58.200 0.014 0.000 0.815 11 S CB 1.778 64.988 63.200 0.017 0.000 1.119 11 S HN 0.039 8.355 8.310 0.010 0.000 0.470 12 S N 1.952 117.664 115.700 0.020 0.000 2.654 12 S HA 0.210 4.690 4.470 0.018 0.000 0.283 12 S C 0.682 175.298 174.600 0.026 0.000 1.180 12 S CA -0.162 58.050 58.200 0.021 0.000 1.021 12 S CB 0.796 64.009 63.200 0.022 0.000 1.018 12 S HN 0.210 8.533 8.310 0.023 0.000 0.532 13 G N 2.155 110.970 108.800 0.025 0.000 2.148 13 G HA2 -0.217 3.758 3.960 0.025 0.000 0.275 13 G HA3 -0.217 3.759 3.960 0.026 0.000 0.275 13 G C -0.604 174.320 174.900 0.040 0.000 0.979 13 G CA 0.123 45.239 45.100 0.028 0.000 1.154 13 G HN 0.029 8.331 8.290 0.021 0.000 0.377 14 S N 2.608 118.334 115.700 0.043 0.000 2.601 14 S HA 0.029 4.545 4.470 0.077 0.000 0.271 14 S C -0.069 174.572 174.600 0.069 0.000 1.305 14 S CA 0.153 58.390 58.200 0.061 0.000 1.022 14 S CB 1.355 64.584 63.200 0.048 0.000 0.940 14 S HN -0.175 8.155 8.310 0.034 0.000 0.525 15 S N 2.658 118.425 115.700 0.112 0.000 2.545 15 S HA 0.120 4.645 4.470 0.091 0.000 0.275 15 S C -0.404 174.244 174.600 0.080 0.000 1.299 15 S CA 0.450 58.724 58.200 0.123 0.000 1.048 15 S CB 0.584 63.914 63.200 0.218 0.000 0.938 15 S HN 0.062 8.463 8.310 0.151 0.000 0.496 16 G N 4.834 113.668 108.800 0.057 0.000 5.338 16 G HA2 0.236 4.196 3.960 -0.000 0.000 0.198 16 G HA3 0.236 4.196 3.960 0.000 0.000 0.198 16 G C -0.168 174.746 174.900 0.024 0.000 0.708 16 G CA 0.597 45.708 45.100 0.018 0.000 0.626 16 G HN 0.402 8.730 8.290 0.063 0.000 0.419 17 E N -0.196 120.038 120.200 0.058 0.000 2.072 17 E HA -0.255 4.118 4.350 0.039 0.000 0.190 17 E C -0.323 176.323 176.600 0.077 0.000 0.982 17 E CA 0.921 57.358 56.400 0.061 0.000 0.803 17 E CB 0.173 29.916 29.700 0.073 0.000 0.755 17 E HN 0.165 8.575 8.360 0.084 0.000 0.453 18 H N -1.111 117.941 119.070 -0.031 0.000 2.864 18 H HA 0.168 4.673 4.556 -0.087 0.000 0.354 18 H C -1.131 174.147 175.328 -0.083 0.000 1.208 18 H CA -1.507 54.495 56.048 -0.077 0.000 1.191 18 H CB 2.718 32.414 29.762 -0.110 0.000 1.889 18 H HN -0.473 7.890 8.280 0.138 0.000 0.574 19 I N 3.155 123.273 120.570 -0.753 0.000 3.076 19 I HA -0.264 3.701 4.170 -0.342 0.000 0.287 19 I C -1.061 175.065 176.117 0.016 0.000 1.204 19 I CA 1.494 62.559 61.300 -0.391 0.000 1.370 19 I CB -0.521 37.170 38.000 -0.514 0.000 1.444 19 I HN 0.232 7.235 8.210 -2.011 0.000 0.549 20 V N 8.108 127.995 119.914 -0.045 0.000 2.604 20 V HA 0.340 4.477 4.120 0.028 0.000 0.305 20 V C -2.147 173.880 176.094 -0.113 0.000 1.043 20 V CA -4.414 57.835 62.300 -0.086 0.000 0.888 20 V CB 1.675 33.330 31.823 -0.280 0.000 0.995 20 V HN -0.363 7.766 8.190 -0.100 0.000 0.429 21 P HA -0.005 4.421 4.420 0.011 0.000 0.258 21 P C -1.483 175.761 177.300 -0.093 0.000 1.172 21 P CA 0.583 63.644 63.100 -0.065 0.000 0.762 21 P CB 0.661 32.321 31.700 -0.066 0.000 0.764 22 S N 2.101 117.783 115.700 -0.030 0.000 2.634 22 S HA -0.183 4.258 4.470 -0.049 0.000 0.254 22 S C 0.931 175.513 174.600 -0.030 0.000 1.299 22 S CA -0.274 57.909 58.200 -0.029 0.000 0.974 22 S CB 1.225 64.427 63.200 0.004 0.000 1.001 22 S HN -0.213 8.104 8.310 0.013 0.000 0.584 23 N N 0.415 119.103 118.700 -0.020 0.000 2.142 23 N HA -0.159 4.572 4.740 -0.015 0.000 0.186 23 N C 1.122 176.624 175.510 -0.015 0.000 1.023 23 N CA 2.775 55.816 53.050 -0.015 0.000 0.852 23 N CB -0.012 38.469 38.487 -0.009 0.000 0.998 23 N HN 0.376 8.747 8.380 -0.016 0.000 0.424 24 Q N -1.210 118.582 119.800 -0.013 0.000 2.163 24 Q HA -0.075 4.252 4.340 -0.022 0.000 0.198 24 Q C 0.046 176.038 176.000 -0.014 0.000 0.954 24 Q CA 1.085 56.877 55.803 -0.017 0.000 0.851 24 Q CB 0.679 29.407 28.738 -0.016 0.000 0.928 24 Q HN 0.118 8.382 8.270 -0.010 0.000 0.459 25 Q N -1.908 117.891 119.800 -0.002 0.000 2.474 25 Q HA -0.208 4.286 4.340 0.015 -0.145 0.256 25 Q C -0.494 175.511 176.000 0.008 0.000 1.048 25 Q CA 1.407 57.218 55.803 0.013 0.000 0.922 25 Q CB 0.802 29.561 28.738 0.036 0.000 1.288 25 Q HN -0.369 7.900 8.270 -0.000 0.000 0.484 26 Q N -3.685 116.131 119.800 0.027 0.000 2.435 26 Q HA 0.258 4.599 4.340 0.001 0.000 0.282 26 Q C -2.122 173.913 176.000 0.059 0.000 1.020 26 Q CA -1.902 53.916 55.803 0.024 0.000 0.820 26 Q CB 3.549 32.294 28.738 0.012 0.000 1.436 26 Q HN 0.535 8.833 8.270 0.047 0.000 0.395 27 I N 2.565 123.153 120.570 0.030 0.000 2.331 27 I HA 0.588 4.984 4.170 0.081 -0.177 0.292 27 I C -0.151 176.081 176.117 0.192 0.000 0.998 27 I CA -0.325 61.006 61.300 0.050 0.000 1.267 27 I CB 0.556 38.491 38.000 -0.108 0.000 1.386 27 I HN 0.326 8.526 8.210 -0.016 0.000 0.476 28 V N 1.889 121.950 119.914 0.244 0.000 3.156 28 V HA 0.742 5.275 4.120 0.555 -0.080 0.311 28 V C -2.522 173.646 176.094 0.123 0.000 1.208 28 V CA -3.378 59.107 62.300 0.309 0.000 1.063 28 V CB 4.274 36.257 31.823 0.265 0.000 1.098 28 V HN 0.817 9.115 8.190 0.181 0.000 0.452 29 R N -0.109 120.339 120.500 -0.088 0.000 2.534 29 R HA 0.394 4.690 4.340 -0.299 -0.135 0.301 29 R C -0.712 175.429 176.300 -0.265 0.000 0.961 29 R CA -1.744 54.173 56.100 -0.305 0.000 0.871 29 R CB 3.372 33.329 30.300 -0.572 0.000 1.170 29 R HN -0.118 8.143 8.270 -0.014 0.000 0.446 30 V N 4.554 124.298 119.914 -0.283 0.000 2.924 30 V HA -0.097 4.050 4.120 -0.185 -0.138 0.305 30 V C 0.108 176.086 176.094 -0.193 0.000 1.073 30 V CA 1.495 63.671 62.300 -0.207 0.000 1.098 30 V CB 0.042 31.763 31.823 -0.169 0.000 1.000 30 V HN 0.325 8.305 8.190 -0.350 0.000 0.484 31 L N 4.222 125.360 121.223 -0.143 0.000 2.664 31 L HA 0.267 4.534 4.340 -0.122 0.000 0.198 31 L C 0.061 176.876 176.870 -0.092 0.000 1.057 31 L CA 0.539 55.310 54.840 -0.115 0.000 0.871 31 L CB 1.306 43.304 42.059 -0.101 0.000 1.364 31 L HN 0.727 8.880 8.230 -0.129 0.000 0.483 32 R N -3.269 117.180 120.500 -0.085 0.000 2.709 32 R HA 0.226 4.519 4.340 -0.078 0.000 0.270 32 R C -2.152 174.094 176.300 -0.091 0.000 1.038 32 R CA -0.305 55.747 56.100 -0.080 0.000 0.872 32 R CB 4.007 34.262 30.300 -0.075 0.000 1.259 32 R HN -0.687 7.529 8.270 -0.090 0.000 0.473 33 T N 4.364 118.849 114.554 -0.115 0.000 2.881 33 T HA 0.549 4.758 4.350 -0.235 0.000 0.291 33 T C -1.262 173.332 174.700 -0.176 0.000 0.990 33 T CA -2.551 59.427 62.100 -0.203 0.000 0.976 33 T CB 0.982 69.680 68.868 -0.283 0.000 0.970 33 T HN 0.200 8.378 8.240 -0.103 0.000 0.438 34 P HA 0.030 4.390 4.420 -0.100 0.000 0.234 34 P C -0.212 177.013 177.300 -0.125 0.000 1.167 34 P CA 0.078 63.104 63.100 -0.125 0.000 0.763 34 P CB 0.591 32.227 31.700 -0.107 0.000 0.835 35 G N -0.974 107.724 108.800 -0.170 0.000 2.493 35 G HA2 -0.367 3.510 3.960 -0.138 0.000 0.206 35 G HA3 -0.367 3.532 3.960 -0.102 0.000 0.206 35 G C -0.557 174.260 174.900 -0.138 0.000 1.109 35 G CA -0.442 44.575 45.100 -0.138 0.000 0.689 35 G HN 0.279 8.353 8.290 -0.235 0.075 0.516 36 N N 0.821 119.445 118.700 -0.126 0.000 2.202 36 N HA -0.075 4.625 4.740 -0.066 0.000 0.228 36 N C 0.810 176.253 175.510 -0.111 0.000 1.340 36 N CA -0.414 52.578 53.050 -0.095 0.000 0.865 36 N CB 0.013 38.454 38.487 -0.077 0.000 1.062 36 N HN -0.012 8.229 8.380 -0.121 0.066 0.452 37 N N -1.296 117.374 118.700 -0.051 0.000 2.652 37 N HA -0.112 4.644 4.740 0.027 0.000 0.259 37 N C -1.850 173.672 175.510 0.020 0.000 1.240 37 N CA 0.088 53.139 53.050 0.002 0.000 0.951 37 N CB -2.039 36.462 38.487 0.024 0.000 1.281 37 N HN 0.340 8.698 8.380 -0.037 0.000 0.507 38 L N -2.564 118.604 121.223 -0.092 0.000 2.359 38 L HA 0.687 5.249 4.340 0.119 -0.150 0.256 38 L C -1.466 175.231 176.870 -0.288 0.000 1.026 38 L CA -1.092 53.725 54.840 -0.039 0.000 0.828 38 L CB 4.837 46.868 42.059 -0.046 0.000 1.406 38 L HN -0.507 7.471 8.230 -0.211 0.125 0.413 39 H N -3.333 115.699 119.070 -0.064 0.000 3.038 39 H HA 0.414 4.913 4.556 -0.094 0.000 0.362 39 H C -1.862 173.373 175.328 -0.154 0.000 1.167 39 H CA -0.844 55.144 56.048 -0.099 0.000 1.197 39 H CB 4.256 33.961 29.762 -0.095 0.000 1.840 39 H HN 0.345 8.693 8.280 0.113 0.000 0.540 40 E N 3.704 123.858 120.200 -0.077 0.000 2.200 40 E HA 0.696 5.087 4.350 -0.240 -0.186 0.283 40 E C -1.711 174.731 176.600 -0.263 0.000 1.015 40 E CA -1.236 55.053 56.400 -0.184 0.000 0.819 40 E CB 1.684 31.305 29.700 -0.131 0.000 1.081 40 E HN -0.046 8.275 8.360 -0.065 0.000 0.397 41 V N -0.304 119.299 119.914 -0.518 0.000 3.164 41 V HA 1.050 5.160 4.120 -0.291 -0.164 0.313 41 V C -2.372 173.442 176.094 -0.466 0.000 1.188 41 V CA -3.547 58.462 62.300 -0.486 0.000 1.058 41 V CB 4.507 36.039 31.823 -0.486 0.000 1.110 41 V HN 0.899 8.523 8.190 -0.777 0.100 0.453 42 E N -2.287 117.834 120.200 -0.131 0.000 2.314 42 E HA 0.896 5.619 4.350 0.217 -0.243 0.272 42 E C -0.408 176.437 176.600 0.409 0.000 0.884 42 E CA -2.193 54.298 56.400 0.152 0.000 0.753 42 E CB 3.856 33.631 29.700 0.125 0.000 1.213 42 E HN -0.017 8.353 8.360 -0.108 -0.075 0.432 43 T N -0.908 113.920 114.554 0.457 0.000 2.824 43 T HA 0.350 4.961 4.350 0.436 0.000 0.277 43 T C 1.173 175.995 174.700 0.204 0.000 0.975 43 T CA -2.093 60.222 62.100 0.359 0.000 0.966 43 T CB 2.131 71.107 68.868 0.180 0.000 1.054 43 T HN 0.250 8.638 8.240 0.424 0.106 0.533 44 A N -0.185 122.503 122.820 -0.220 0.000 2.067 44 A HA -0.134 3.648 4.320 -0.896 0.000 0.219 44 A C 0.905 178.372 177.584 -0.196 0.000 1.158 44 A CA 2.136 53.837 52.037 -0.561 0.000 0.661 44 A CB -0.499 18.063 19.000 -0.730 0.000 0.801 44 A HN 0.701 8.730 8.150 -0.202 0.000 0.452 45 Q N -2.472 117.278 119.800 -0.083 0.000 2.228 45 Q HA 0.012 4.324 4.340 -0.048 0.000 0.211 45 Q C -0.440 175.574 176.000 0.022 0.000 0.890 45 Q CA -1.014 54.769 55.803 -0.034 0.000 0.953 45 Q CB -0.126 28.591 28.738 -0.035 0.000 1.053 45 Q HN -0.670 7.520 8.270 -0.066 0.041 0.471 46 G N 0.331 109.170 108.800 0.066 0.000 2.367 46 G HA2 -0.365 3.679 3.960 0.140 0.000 0.295 46 G HA3 -0.365 3.641 3.960 0.076 0.000 0.295 46 G C -1.250 173.711 174.900 0.103 0.000 1.019 46 G CA 0.688 45.848 45.100 0.099 0.000 1.224 46 G HN -0.491 7.725 8.290 0.065 0.113 0.510 47 Q N -0.105 119.785 119.800 0.150 0.000 2.337 47 Q HA 0.141 4.556 4.340 0.125 0.000 0.264 47 Q C -1.041 175.137 176.000 0.296 0.000 1.007 47 Q CA -0.965 54.940 55.803 0.169 0.000 0.727 47 Q CB 2.014 30.821 28.738 0.114 0.000 1.256 47 Q HN -0.359 8.024 8.270 0.189 0.000 0.467 48 R N 5.966 126.597 120.500 0.220 0.000 2.441 48 R HA 0.694 5.307 4.340 0.145 -0.186 0.284 48 R C -0.228 176.253 176.300 0.301 0.000 1.070 48 R CA 0.326 56.538 56.100 0.187 0.000 1.047 48 R CB 0.902 31.248 30.300 0.078 0.000 1.016 48 R HN 0.381 8.744 8.270 0.154 0.000 0.477 49 F N -1.586 118.378 119.950 0.023 0.000 2.877 49 F HA 0.328 4.863 4.527 0.012 0.000 0.319 49 F C -2.772 173.039 175.800 0.018 0.000 1.174 49 F CA -2.030 55.980 58.000 0.017 0.000 0.903 49 F CB 1.863 40.874 39.000 0.018 0.000 1.357 49 F HN 0.783 8.952 8.300 -0.218 0.000 0.472 50 L N -1.622 119.669 121.223 0.113 0.000 2.322 50 L HA 0.756 5.161 4.340 -0.153 -0.157 0.269 50 L C -0.729 176.217 176.870 0.126 0.000 1.012 50 L CA -1.298 53.541 54.840 -0.002 0.000 0.815 50 L CB 2.394 44.471 42.059 0.031 0.000 1.295 50 L HN 0.152 8.580 8.230 0.329 0.000 0.438 51 V N -5.941 114.005 119.914 0.055 0.000 3.040 51 V HA 0.874 5.253 4.120 0.180 -0.150 0.312 51 V C -1.647 174.505 176.094 0.097 0.000 1.115 51 V CA -3.046 59.325 62.300 0.117 0.000 0.998 51 V CB 3.571 35.452 31.823 0.097 0.000 1.042 51 V HN 0.699 8.789 8.190 0.009 0.105 0.433 52 S N 0.305 116.052 115.700 0.078 0.000 2.690 52 S HA 0.478 5.112 4.470 0.071 -0.121 0.291 52 S C -1.309 173.320 174.600 0.048 0.000 1.138 52 S CA -1.590 56.645 58.200 0.058 0.000 1.013 52 S CB 1.770 64.987 63.200 0.027 0.000 1.053 52 S HN -0.033 8.324 8.310 0.077 0.000 0.539 53 M N 2.827 122.458 119.600 0.053 0.000 2.209 53 M HA 0.313 4.809 4.480 0.026 0.000 0.355 53 M C -2.529 173.747 176.300 -0.041 0.000 1.171 53 M CA -3.032 52.290 55.300 0.037 0.000 1.069 53 M CB 1.081 33.740 32.600 0.100 0.000 1.622 53 M HN -0.353 7.971 8.290 0.057 0.000 0.459 54 P HA 0.044 4.311 4.420 -0.254 0.000 0.263 54 P C -0.136 177.057 177.300 -0.178 0.000 1.175 54 P CA -0.076 62.842 63.100 -0.303 0.000 0.761 54 P CB 0.625 31.831 31.700 -0.822 0.000 0.794 55 S N 2.597 118.212 115.700 -0.141 0.000 2.507 55 S HA -0.279 4.170 4.470 -0.035 0.000 0.235 55 S C 0.718 175.290 174.600 -0.047 0.000 0.988 55 S CA 2.041 60.200 58.200 -0.067 0.000 0.944 55 S CB 0.137 63.304 63.200 -0.055 0.000 0.762 55 S HN 0.404 8.619 8.310 -0.158 0.000 0.526 56 K N -2.119 118.220 120.400 -0.102 0.000 2.284 56 K HA -0.050 4.286 4.320 0.025 0.000 0.198 56 K C 0.144 176.864 176.600 0.200 0.000 1.048 56 K CA 0.817 57.104 56.287 -0.000 0.000 0.987 56 K CB 0.058 32.526 32.500 -0.052 0.000 0.800 56 K HN -0.285 7.753 8.250 -0.231 0.073 0.486 57 Y N -1.259 119.030 120.300 -0.018 0.000 2.547 57 Y HA 0.033 4.583 4.550 -0.000 0.000 0.325 57 Y C -0.499 175.404 175.900 0.005 0.000 1.165 57 Y CA -3.140 54.955 58.100 -0.009 0.000 1.300 57 Y CB -1.145 37.300 38.460 -0.025 0.000 1.126 57 Y HN -0.797 7.336 8.280 -0.057 0.113 0.513 58 R N 1.319 121.909 120.500 0.150 0.000 3.072 58 R HA -0.182 4.208 4.340 0.083 0.000 0.220 58 R C -0.468 175.879 176.300 0.079 0.000 1.627 58 R CA 0.719 56.873 56.100 0.090 0.000 1.079 58 R CB -2.369 27.966 30.300 0.058 0.000 1.217 58 R HN 0.205 8.433 8.270 0.137 0.124 0.615 59 K N 1.018 121.467 120.400 0.082 0.000 2.755 59 K HA 0.091 4.441 4.320 0.050 0.000 0.294 59 K C -1.631 175.005 176.600 0.060 0.000 1.060 59 K CA -1.112 55.211 56.287 0.060 0.000 0.845 59 K CB 1.187 33.717 32.500 0.049 0.000 1.539 59 K HN 0.060 8.348 8.250 0.099 0.022 0.379 60 N N 0.450 119.181 118.700 0.051 0.000 2.719 60 N HA 0.137 4.910 4.740 0.054 0.000 0.243 60 N C -0.788 174.763 175.510 0.068 0.000 1.104 60 N CA -0.112 52.970 53.050 0.054 0.000 0.981 60 N CB -0.525 37.990 38.487 0.047 0.000 1.290 60 N HN 0.166 8.574 8.380 0.046 0.000 0.513 61 I N 1.632 122.242 120.570 0.066 0.000 2.581 61 I HA -0.063 4.157 4.170 0.083 0.000 0.288 61 I C 0.269 176.458 176.117 0.121 0.000 1.047 61 I CA -0.343 61.003 61.300 0.077 0.000 1.374 61 I CB 1.142 39.159 38.000 0.028 0.000 1.423 61 I HN -0.298 7.952 8.210 0.067 0.000 0.549 62 W N 7.688 128.977 121.300 -0.018 0.000 2.585 62 W HA 0.070 4.731 4.660 0.001 0.000 0.337 62 W C -1.642 174.866 176.519 -0.020 0.000 1.226 62 W CA -0.240 57.098 57.345 -0.010 0.000 1.463 62 W CB -0.660 28.794 29.460 -0.010 0.000 1.458 62 W HN 0.005 8.358 8.180 0.289 0.000 0.458 63 I N 6.509 126.948 120.570 -0.220 0.000 2.509 63 I HA 0.178 4.332 4.170 -0.027 0.000 0.293 63 I C -1.088 174.859 176.117 -0.282 0.000 1.020 63 I CA -0.760 60.447 61.300 -0.156 0.000 1.088 63 I CB 2.272 40.203 38.000 -0.116 0.000 1.267 63 I HN -0.213 7.805 8.210 -0.320 0.000 0.430 64 K N 5.852 126.152 120.400 -0.166 0.000 2.372 64 K HA 0.358 4.549 4.320 -0.214 0.000 0.251 64 K C -1.716 174.813 176.600 -0.119 0.000 1.055 64 K CA -2.168 54.023 56.287 -0.160 0.000 0.879 64 K CB 2.533 34.983 32.500 -0.084 0.000 1.384 64 K HN 0.333 8.537 8.250 -0.077 0.000 0.465 65 R N -0.146 120.284 120.500 -0.116 0.000 2.441 65 R HA -0.245 4.013 4.340 -0.136 0.000 0.284 65 R C 0.604 176.789 176.300 -0.190 0.000 1.070 65 R CA 1.450 57.470 56.100 -0.133 0.000 1.047 65 R CB 0.078 30.316 30.300 -0.103 0.000 1.016 65 R HN 0.128 8.335 8.270 -0.106 0.000 0.477 66 G N 6.292 114.926 108.800 -0.277 0.000 2.320 66 G HA2 -0.468 3.252 3.960 -0.482 0.000 0.242 66 G HA3 -0.468 3.258 3.960 -0.389 0.000 0.242 66 G C -0.693 173.743 174.900 -0.775 0.000 1.033 66 G CA -0.232 44.588 45.100 -0.467 0.000 0.620 66 G HN 0.540 8.541 8.290 -0.248 0.140 0.517 67 D N 2.100 122.220 120.400 -0.467 0.000 2.531 67 D HA -0.173 4.239 4.640 -0.379 0.000 0.239 67 D C -0.580 175.470 176.300 -0.418 0.000 1.144 67 D CA 1.047 54.821 54.000 -0.376 0.000 0.869 67 D CB 0.300 41.024 40.800 -0.127 0.000 1.160 67 D HN -0.659 7.416 8.370 -0.302 0.113 0.484 68 F N 3.360 123.319 119.950 0.015 0.000 2.424 68 F HA 0.604 5.301 4.527 -0.077 -0.216 0.356 68 F C -0.265 175.559 175.800 0.040 0.000 1.110 68 F CA -0.134 57.876 58.000 0.017 0.000 1.161 68 F CB 0.491 39.594 39.000 0.173 0.000 1.115 68 F HN 0.225 8.452 8.300 -0.122 0.000 0.507 69 L N -0.358 120.962 121.223 0.163 0.000 2.309 69 L HA 0.551 5.051 4.340 0.148 -0.071 0.261 69 L C -1.268 175.676 176.870 0.123 0.000 1.021 69 L CA -1.794 53.120 54.840 0.123 0.000 0.823 69 L CB 4.390 46.481 42.059 0.054 0.000 1.366 69 L HN 0.238 8.547 8.230 0.132 0.000 0.423 70 I N 0.505 121.153 120.570 0.130 0.000 2.307 70 I HA 0.546 4.988 4.170 0.109 -0.206 0.289 70 I C -0.666 175.509 176.117 0.097 0.000 1.021 70 I CA -0.782 60.592 61.300 0.123 0.000 1.224 70 I CB 0.639 38.738 38.000 0.165 0.000 1.376 70 I HN -0.335 7.967 8.210 0.153 0.000 0.470 71 V N 2.336 122.312 119.914 0.103 0.000 2.732 71 V HA 0.825 5.188 4.120 0.049 -0.214 0.310 71 V C -1.992 174.140 176.094 0.063 0.000 1.053 71 V CA -3.574 58.781 62.300 0.091 0.000 0.957 71 V CB 3.163 35.092 31.823 0.178 0.000 1.018 71 V HN 0.734 8.998 8.190 0.123 0.000 0.452 72 D N 1.674 122.092 120.400 0.029 0.000 2.498 72 D HA 0.538 5.180 4.640 0.004 0.000 0.247 72 D C -2.019 174.276 176.300 -0.008 0.000 1.070 72 D CA -3.518 50.484 54.000 0.003 0.000 0.842 72 D CB 3.957 44.750 40.800 -0.012 0.000 1.361 72 D HN 0.078 8.527 8.370 0.021 -0.066 0.484 73 P HA 0.441 5.077 4.420 -0.050 -0.246 0.271 73 P C -0.927 176.353 177.300 -0.033 0.000 1.218 73 P CA -0.436 62.636 63.100 -0.046 0.000 0.780 73 P CB 1.143 32.801 31.700 -0.069 0.000 0.901 74 I N 1.510 122.061 120.570 -0.030 0.000 2.797 74 I HA 0.246 4.401 4.170 -0.026 0.000 0.307 74 I C 0.458 176.560 176.117 -0.025 0.000 1.033 74 I CA -1.518 59.767 61.300 -0.025 0.000 1.071 74 I CB 1.924 39.913 38.000 -0.019 0.000 1.255 74 I HN -0.137 8.053 8.210 -0.032 0.000 0.445 75 E N 2.838 123.025 120.200 -0.022 0.000 2.569 75 E HA -0.132 4.205 4.350 -0.023 0.000 0.258 75 E C -0.349 176.240 176.600 -0.018 0.000 1.390 75 E CA -0.659 55.729 56.400 -0.020 0.000 1.049 75 E CB 0.381 30.070 29.700 -0.017 0.000 1.009 75 E HN 0.087 8.434 8.360 -0.021 0.000 0.580 76 E N -0.021 120.169 120.200 -0.016 0.000 2.175 76 E HA -0.197 4.145 4.350 -0.014 0.000 0.247 76 E C -0.670 175.923 176.600 -0.011 0.000 1.259 76 E CA 0.677 57.069 56.400 -0.013 0.000 0.969 76 E CB -1.527 28.166 29.700 -0.012 0.000 1.051 76 E HN 0.209 8.560 8.360 -0.016 0.000 0.448 77 G N 4.571 113.366 108.800 -0.010 0.000 3.259 77 G HA2 0.104 4.059 3.960 -0.008 0.000 0.193 77 G HA3 0.104 4.058 3.960 -0.009 0.000 0.193 77 G C -1.394 173.503 174.900 -0.005 0.000 1.457 77 G CA 0.061 45.156 45.100 -0.008 0.000 0.771 77 G HN -0.258 8.026 8.290 -0.010 0.000 0.765 78 E N 0.387 120.586 120.200 -0.002 0.000 2.816 78 E HA -0.054 4.296 4.350 0.000 0.000 0.260 78 E C -0.207 176.396 176.600 0.006 0.000 1.414 78 E CA -0.233 56.168 56.400 0.001 0.000 1.074 78 E CB 0.210 29.912 29.700 0.003 0.000 1.123 78 E HN -0.102 8.255 8.360 -0.004 0.000 0.664 79 K N -0.068 120.338 120.400 0.010 0.000 2.589 79 K HA -0.048 4.280 4.320 0.013 0.000 0.204 79 K C -0.846 175.773 176.600 0.031 0.000 1.029 79 K CA 0.094 56.391 56.287 0.016 0.000 1.177 79 K CB -0.165 32.344 32.500 0.015 0.000 0.902 79 K HN 0.174 8.430 8.250 0.009 0.000 0.501 80 V N -1.942 117.991 119.914 0.033 0.000 2.532 80 V HA -0.071 4.098 4.120 0.082 0.000 0.295 80 V C 0.081 176.207 176.094 0.054 0.000 1.041 80 V CA -0.231 62.104 62.300 0.058 0.000 0.926 80 V CB 1.559 33.413 31.823 0.051 0.000 0.992 80 V HN -0.667 7.407 8.190 0.021 0.129 0.457 81 K N 3.767 124.225 120.400 0.097 0.000 2.005 81 K HA -0.121 4.181 4.320 -0.030 0.000 0.206 81 K C -0.157 176.446 176.600 0.006 0.000 1.044 81 K CA 0.999 57.294 56.287 0.013 0.000 0.942 81 K CB 0.634 33.084 32.500 -0.082 0.000 0.727 81 K HN -0.033 8.325 8.250 0.179 0.000 0.439 82 A N -5.336 117.546 122.820 0.104 0.000 2.552 82 A HA 0.667 5.095 4.320 0.026 -0.092 0.288 82 A C -2.479 175.164 177.584 0.099 0.000 1.193 82 A CA -1.481 50.604 52.037 0.080 0.000 0.713 82 A CB 3.348 22.395 19.000 0.080 0.000 1.305 82 A HN -0.752 7.537 8.150 0.232 0.000 0.424 83 E N -2.752 117.475 120.200 0.045 0.000 2.266 83 E HA 0.577 5.071 4.350 0.034 -0.123 0.268 83 E C -0.137 176.453 176.600 -0.018 0.000 0.879 83 E CA -2.117 54.288 56.400 0.008 0.000 0.762 83 E CB 3.997 33.670 29.700 -0.044 0.000 1.199 83 E HN -0.021 8.323 8.360 0.026 0.031 0.422 84 I N 3.477 124.032 120.570 -0.025 0.000 2.880 84 I HA -0.461 3.801 4.170 0.002 -0.091 0.296 84 I C -0.807 175.238 176.117 -0.120 0.000 1.220 84 I CA 2.891 64.170 61.300 -0.034 0.000 1.435 84 I CB -0.212 37.774 38.000 -0.023 0.000 1.339 84 I HN -0.116 8.087 8.210 -0.012 0.000 0.583 85 S N 3.708 119.338 115.700 -0.117 0.000 2.691 85 S HA 0.248 4.411 4.470 -0.511 0.000 0.241 85 S C -0.925 173.230 174.600 -0.741 0.000 1.077 85 S CA 1.479 59.445 58.200 -0.390 0.000 0.900 85 S CB 2.535 65.648 63.200 -0.146 0.000 0.805 85 S HN 0.639 8.857 8.310 -0.016 0.082 0.529 86 F N -5.084 114.966 119.950 0.167 0.000 2.741 86 F HA 0.128 4.784 4.527 0.214 0.000 0.313 86 F C -2.490 173.377 175.800 0.111 0.000 1.153 86 F CA -0.293 57.806 58.000 0.165 0.000 0.931 86 F CB 3.354 42.441 39.000 0.146 0.000 1.335 86 F HN -0.981 7.403 8.300 0.139 0.000 0.460 87 V N 1.800 121.898 119.914 0.307 0.000 2.311 87 V HA 0.121 4.338 4.120 0.163 0.000 0.275 87 V C -1.168 175.054 176.094 0.214 0.000 1.022 87 V CA -1.074 61.343 62.300 0.196 0.000 0.830 87 V CB -0.375 31.529 31.823 0.136 0.000 1.012 87 V HN 0.294 8.697 8.190 0.356 0.000 0.452 88 L N 6.060 127.394 121.223 0.185 0.000 2.416 88 L HA -0.034 4.427 4.340 0.202 0.000 0.272 88 L C -0.150 176.853 176.870 0.221 0.000 1.161 88 L CA 0.727 55.672 54.840 0.175 0.000 0.845 88 L CB 0.217 42.355 42.059 0.132 0.000 1.119 88 L HN -0.475 7.860 8.230 0.175 0.000 0.464 89 C N 2.258 121.704 119.300 0.243 0.000 2.401 89 C HA 0.243 4.791 4.460 0.147 0.000 0.356 89 C C 0.849 175.926 174.990 0.146 0.000 1.192 89 C CA -0.922 58.197 59.018 0.169 0.000 2.028 89 C CB 3.607 31.422 27.740 0.126 0.000 2.344 89 C HN 0.645 9.076 8.230 0.335 0.000 0.525 90 K N 1.403 121.861 120.400 0.096 0.000 2.163 90 K HA -0.491 3.866 4.320 0.061 0.000 0.210 90 K C 1.161 177.779 176.600 0.030 0.000 1.048 90 K CA 3.901 60.224 56.287 0.060 0.000 0.928 90 K CB -0.125 32.405 32.500 0.051 0.000 0.716 90 K HN 0.532 8.834 8.250 0.087 0.000 0.459 91 D N -4.036 116.389 120.400 0.041 0.000 2.084 91 D HA -0.151 4.479 4.640 -0.015 0.000 0.199 91 D C 1.705 178.034 176.300 0.049 0.000 0.981 91 D CA 3.389 57.396 54.000 0.012 0.000 0.841 91 D CB -0.682 40.110 40.800 -0.014 0.000 0.997 91 D HN 0.020 8.403 8.370 0.053 0.019 0.454 92 H N 1.492 120.562 119.070 -0.000 0.000 2.260 92 H HA -0.460 4.097 4.556 0.001 0.000 0.288 92 H C 1.997 177.349 175.328 0.040 0.000 1.094 92 H CA 2.824 58.898 56.048 0.044 0.000 1.197 92 H CB 0.201 30.044 29.762 0.135 0.000 1.346 92 H HN -0.302 8.084 8.280 0.177 0.000 0.486 93 V N -1.646 118.372 119.914 0.174 0.000 2.236 93 V HA -0.586 3.549 4.120 0.026 0.000 0.255 93 V C 2.311 178.227 176.094 -0.298 0.000 1.068 93 V CA 4.624 66.820 62.300 -0.172 0.000 1.044 93 V CB -0.651 30.893 31.823 -0.465 0.000 0.653 93 V HN -0.225 8.091 8.190 0.211 0.000 0.448 94 R N -1.709 118.663 120.500 -0.214 0.000 2.096 94 R HA -0.284 4.131 4.340 -0.285 -0.247 0.240 94 R C 3.227 179.482 176.300 -0.074 0.000 1.139 94 R CA 2.819 58.810 56.100 -0.182 0.000 0.952 94 R CB -0.716 29.515 30.300 -0.116 0.000 0.854 94 R HN -0.486 7.696 8.270 -0.148 0.000 0.436 95 S N 1.121 116.823 115.700 0.003 0.000 2.359 95 S HA -0.386 4.086 4.470 0.003 0.000 0.222 95 S C 2.128 176.816 174.600 0.145 0.000 1.038 95 S CA 3.878 62.107 58.200 0.047 0.000 1.051 95 S CB -0.228 62.980 63.200 0.014 0.000 0.944 95 S HN -0.292 7.944 8.310 0.010 0.081 0.433 96 L N 0.590 121.979 121.223 0.277 0.000 2.081 96 L HA -0.348 4.433 4.340 0.525 -0.126 0.212 96 L C 2.521 179.571 176.870 0.299 0.000 1.080 96 L CA 3.117 58.208 54.840 0.419 0.000 0.754 96 L CB -0.534 41.857 42.059 0.553 0.000 0.893 96 L HN -0.132 8.288 8.230 0.317 0.000 0.433 97 Q N -1.681 118.204 119.800 0.141 0.000 2.084 97 Q HA -0.386 4.058 4.340 0.174 0.000 0.202 97 Q C 2.760 178.767 176.000 0.012 0.000 0.978 97 Q CA 3.173 59.006 55.803 0.050 0.000 0.844 97 Q CB -0.273 28.368 28.738 -0.162 0.000 0.898 97 Q HN -0.281 7.919 8.270 0.051 0.100 0.426 98 K N -0.991 119.408 120.400 -0.002 0.000 2.031 98 K HA -0.263 4.035 4.320 -0.036 0.000 0.205 98 K C 2.608 179.180 176.600 -0.047 0.000 1.049 98 K CA 2.332 58.604 56.287 -0.024 0.000 0.939 98 K CB 0.066 32.554 32.500 -0.020 0.000 0.717 98 K HN -0.450 7.714 8.250 0.006 0.090 0.438 99 E N -3.685 116.505 120.200 -0.017 0.000 2.265 99 E HA -0.243 4.057 4.350 -0.083 0.000 0.196 99 E C 0.422 176.732 176.600 -0.484 0.000 0.996 99 E CA 1.031 57.362 56.400 -0.114 0.000 0.832 99 E CB 0.423 30.231 29.700 0.179 0.000 0.756 99 E HN -0.079 8.318 8.360 0.061 0.000 0.491 100 G N -3.603 104.984 108.800 -0.355 0.000 2.414 100 G HA2 -0.240 3.617 3.960 -0.171 0.000 0.256 100 G HA3 -0.240 3.463 3.960 -0.429 0.000 0.256 100 G C -0.720 173.841 174.900 -0.565 0.000 1.128 100 G CA 0.212 45.075 45.100 -0.396 0.000 0.944 100 G HN -0.370 7.692 8.290 -0.133 0.149 0.500 101 F N -3.550 116.469 119.950 0.115 0.000 2.570 101 F HA 0.249 4.811 4.527 0.058 0.000 0.290 101 F C -0.214 175.653 175.800 0.113 0.000 0.910 101 F CA -0.133 57.927 58.000 0.100 0.000 1.119 101 F CB 1.769 40.837 39.000 0.114 0.000 0.922 101 F HN 0.055 8.418 8.300 0.104 0.000 0.703 102 W N 3.106 124.499 121.300 0.156 0.000 2.480 102 W HA -0.218 4.480 4.660 0.064 0.000 0.337 102 W C -1.559 174.954 176.519 -0.010 0.000 1.201 102 W CA -0.021 57.357 57.345 0.055 0.000 1.309 102 W CB 0.405 29.873 29.460 0.013 0.000 1.168 102 W HN -0.834 7.538 8.180 0.509 0.113 0.566 103 P HA 0.086 4.331 4.420 -0.291 0.000 0.272 103 P C -1.041 176.101 177.300 -0.263 0.000 1.240 103 P CA -0.531 62.277 63.100 -0.487 0.000 0.791 103 P CB 0.886 32.046 31.700 -0.899 0.000 0.978 104 E N 1.093 121.174 120.200 -0.199 0.000 2.102 104 E HA -0.249 4.135 4.350 0.056 0.000 0.190 104 E C 1.623 178.188 176.600 -0.057 0.000 0.971 104 E CA 2.712 59.080 56.400 -0.053 0.000 0.821 104 E CB -0.634 29.040 29.700 -0.043 0.000 0.777 104 E HN 0.441 8.655 8.360 -0.244 0.000 0.460 105 A N -1.045 121.645 122.820 -0.216 0.000 2.042 105 A HA -0.181 4.140 4.320 0.002 0.000 0.222 105 A C 0.921 178.620 177.584 0.193 0.000 1.167 105 A CA 2.555 54.523 52.037 -0.114 0.000 0.649 105 A CB -0.916 17.916 19.000 -0.280 0.000 0.809 105 A HN 0.345 8.302 8.150 -0.323 0.000 0.457 106 F N -6.936 113.044 119.950 0.051 0.000 2.559 106 F HA -0.070 4.578 4.527 0.203 0.000 0.286 106 F C 1.568 177.580 175.800 0.353 0.000 1.108 106 F CA -1.758 56.342 58.000 0.166 0.000 1.436 106 F CB 0.061 39.024 39.000 -0.061 0.000 1.130 106 F HN -0.624 7.453 8.300 -0.302 0.042 0.584 107 S N 0.680 116.714 115.700 0.557 0.000 2.413 107 S HA -0.438 4.307 4.470 0.458 0.000 0.237 107 S C 1.095 175.835 174.600 0.234 0.000 1.044 107 S CA 3.826 62.279 58.200 0.421 0.000 1.024 107 S CB -0.149 63.225 63.200 0.290 0.000 0.829 107 S HN -0.429 8.006 8.310 0.356 0.088 0.475 108 E N -2.057 118.277 120.200 0.223 0.000 2.301 108 E HA -0.008 4.418 4.350 0.127 0.000 0.195 108 E C 0.101 176.815 176.600 0.189 0.000 1.171 108 E CA 0.620 57.119 56.400 0.165 0.000 1.142 108 E CB -0.790 28.992 29.700 0.136 0.000 1.218 108 E HN -0.655 7.823 8.360 0.243 0.028 0.448 109 V N -1.010 119.040 119.914 0.226 0.000 3.029 109 V HA 0.050 4.298 4.120 0.215 0.000 0.230 109 V C 0.385 176.596 176.094 0.196 0.000 1.254 109 V CA 1.968 64.412 62.300 0.240 0.000 1.276 109 V CB 1.476 33.513 31.823 0.356 0.000 1.080 109 V HN -0.134 8.068 8.190 0.237 0.130 0.495 110 A N -0.355 122.542 122.820 0.129 0.000 1.933 110 A HA -0.314 4.086 4.320 0.133 0.000 0.218 110 A C 1.347 178.981 177.584 0.083 0.000 1.175 110 A CA 3.023 55.101 52.037 0.068 0.000 0.628 110 A CB -0.559 18.369 19.000 -0.119 0.000 0.814 110 A HN -0.126 8.094 8.150 0.117 0.000 0.444 111 E N -2.719 117.516 120.200 0.058 0.000 2.086 111 E HA -0.323 4.042 4.350 0.025 0.000 0.200 111 E C 1.420 178.059 176.600 0.065 0.000 1.012 111 E CA 2.052 58.481 56.400 0.048 0.000 0.812 111 E CB -0.337 29.392 29.700 0.047 0.000 0.743 111 E HN -0.264 8.120 8.360 0.057 0.010 0.453 112 K N -2.536 117.922 120.400 0.095 0.000 2.021 112 K HA -0.091 4.264 4.320 0.059 0.000 0.205 112 K C 0.666 177.326 176.600 0.099 0.000 1.047 112 K CA 0.044 56.384 56.287 0.088 0.000 0.943 112 K CB 0.686 33.246 32.500 0.099 0.000 0.725 112 K HN -0.657 7.658 8.250 0.112 0.002 0.439 113 H N 0.663 119.765 119.070 0.053 0.000 3.092 113 H HA -0.350 4.235 4.556 0.048 0.000 0.332 113 H C -1.375 173.971 175.328 0.031 0.000 1.029 113 H CA 2.283 58.361 56.048 0.050 0.000 1.376 113 H CB 0.603 30.410 29.762 0.075 0.000 1.329 113 H HN -0.186 8.247 8.280 0.255 0.000 0.598 114 N N 3.738 122.210 118.700 -0.379 0.000 2.591 114 N HA 0.005 4.705 4.740 -0.066 0.000 0.263 114 N C -1.942 173.419 175.510 -0.248 0.000 1.308 114 N CA -0.348 52.587 53.050 -0.191 0.000 0.837 114 N CB 1.864 40.290 38.487 -0.102 0.000 1.548 114 N HN -0.113 7.787 8.380 -0.799 0.000 0.493 115 S N 1.029 116.669 115.700 -0.100 0.000 2.457 115 S HA 0.205 4.623 4.470 -0.087 0.000 0.289 115 S C -0.099 174.470 174.600 -0.052 0.000 1.163 115 S CA 0.042 58.204 58.200 -0.064 0.000 1.078 115 S CB 0.327 63.521 63.200 -0.010 0.000 0.987 115 S HN 0.363 8.640 8.310 -0.055 0.000 0.482 116 G N 4.593 113.364 108.800 -0.049 0.000 2.512 116 G HA2 -0.244 3.702 3.960 -0.024 0.000 0.210 116 G HA3 -0.244 3.699 3.960 -0.028 0.000 0.210 116 G C -3.276 171.600 174.900 -0.040 0.000 1.295 116 G CA -0.961 44.118 45.100 -0.034 0.000 0.934 116 G HN 0.119 8.377 8.290 -0.052 0.000 0.554 117 P HA 0.099 4.504 4.420 -0.024 0.000 0.271 117 P C -0.739 176.543 177.300 -0.029 0.000 1.226 117 P CA -0.176 62.909 63.100 -0.025 0.000 0.765 117 P CB 0.393 32.083 31.700 -0.017 0.000 0.835 118 S N 3.967 119.649 115.700 -0.030 0.000 2.430 118 S HA 0.078 4.527 4.470 -0.036 0.000 0.282 118 S C 0.746 175.336 174.600 -0.018 0.000 1.186 118 S CA -0.491 57.691 58.200 -0.029 0.000 1.060 118 S CB 0.019 63.202 63.200 -0.029 0.000 0.966 118 S HN 0.127 8.420 8.310 -0.028 0.000 0.501 119 S N 6.000 121.690 115.700 -0.016 0.000 2.359 119 S HA -0.182 4.283 4.470 -0.010 0.000 0.222 119 S C 1.065 175.661 174.600 -0.007 0.000 1.038 119 S CA 0.938 59.132 58.200 -0.010 0.000 1.051 119 S CB 0.307 63.501 63.200 -0.009 0.000 0.944 119 S HN 0.388 8.686 8.310 -0.019 0.000 0.433 120 G N 0.000 108.797 108.800 -0.005 0.000 5.446 120 G HA2 0.000 nan 3.960 nan 0.000 0.244 120 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 120 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 120 G HN 0.000 8.286 8.290 -0.007 0.000 0.925