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 2rn7_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTKNTRFSPE VRQRAVRMVL ESQGEYDSQW ATICSIAPKI GCTPETLRVW DATA SEQUENCE VRQHERDTGG DDGGLTTAER QRLKEPEREN RELRRSNDIL RLASAYFAKA DATA SEQUENCE EFDRLWKK 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 M HA 0.000 4.479 4.480 -0.002 0.000 0.227 1 M C 0.000 176.296 176.300 -0.006 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.004 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.004 0.000 1.302 2 T N 3.062 117.610 114.554 -0.009 0.000 2.853 2 T HA -0.136 4.206 4.350 -0.014 0.000 0.298 2 T C 0.039 174.732 174.700 -0.012 0.000 0.978 2 T CA 0.302 62.393 62.100 -0.014 0.000 1.152 2 T CB 0.317 69.172 68.868 -0.022 0.000 0.914 2 T HN -0.292 7.943 8.240 -0.009 0.000 0.539 3 K N 5.504 125.897 120.400 -0.012 0.000 2.268 3 K HA 0.035 4.352 4.320 -0.006 0.000 0.276 3 K C 0.157 176.750 176.600 -0.011 0.000 1.080 3 K CA -0.961 55.321 56.287 -0.009 0.000 0.910 3 K CB -0.420 32.076 32.500 -0.007 0.000 1.163 3 K HN 0.386 8.628 8.250 -0.013 0.000 0.465 4 N N 1.552 120.247 118.700 -0.008 0.000 2.741 4 N HA -0.360 4.379 4.740 -0.002 0.000 0.251 4 N C -1.418 174.080 175.510 -0.021 0.000 1.112 4 N CA 0.710 53.756 53.050 -0.008 0.000 0.750 4 N CB -0.632 37.852 38.487 -0.005 0.000 1.119 4 N HN 0.597 8.975 8.380 -0.005 0.000 0.561 5 T N 1.379 115.914 114.554 -0.032 0.000 2.848 5 T HA -0.178 4.135 4.350 -0.061 0.000 0.283 5 T C -0.603 174.043 174.700 -0.090 0.000 0.919 5 T CA 1.550 63.614 62.100 -0.060 0.000 1.071 5 T CB -0.668 68.164 68.868 -0.060 0.000 0.912 5 T HN -0.061 8.117 8.240 -0.025 0.047 0.570 6 R N 3.821 124.256 120.500 -0.108 0.000 2.929 6 R HA 0.330 4.529 4.340 -0.236 0.000 0.259 6 R C -1.530 174.658 176.300 -0.187 0.000 1.141 6 R CA -1.069 54.947 56.100 -0.139 0.000 0.991 6 R CB 0.673 30.980 30.300 0.011 0.000 1.287 6 R HN -0.334 7.885 8.270 -0.086 0.000 0.450 7 F N 1.227 121.208 119.950 0.051 0.000 2.403 7 F HA 0.245 4.792 4.527 0.034 0.000 0.320 7 F C -0.032 175.737 175.800 -0.053 0.000 1.176 7 F CA 0.315 58.325 58.000 0.016 0.000 1.206 7 F CB 1.102 40.120 39.000 0.030 0.000 1.235 7 F HN 0.285 8.689 8.300 0.173 0.000 0.565 8 S N 1.392 117.172 115.700 0.133 0.000 2.565 8 S HA 0.309 4.790 4.470 0.018 0.000 0.274 8 S C -0.593 173.976 174.600 -0.051 0.000 1.309 8 S CA -2.050 56.164 58.200 0.024 0.000 1.043 8 S CB 1.421 64.631 63.200 0.018 0.000 0.939 8 S HN -0.094 8.337 8.310 0.201 0.000 0.504 9 P HA -0.173 4.176 4.420 -0.119 0.000 0.215 9 P C 1.702 178.934 177.300 -0.113 0.000 1.157 9 P CA 2.244 65.291 63.100 -0.089 0.000 0.863 9 P CB 0.191 31.862 31.700 -0.048 0.000 0.787 10 E N -1.616 118.537 120.200 -0.077 0.000 2.038 10 E HA -0.287 4.022 4.350 -0.068 0.000 0.195 10 E C 2.345 178.883 176.600 -0.102 0.000 1.000 10 E CA 3.459 59.816 56.400 -0.073 0.000 0.803 10 E CB -0.365 29.309 29.700 -0.044 0.000 0.750 10 E HN 0.496 8.823 8.360 -0.055 0.000 0.448 11 V N -0.911 118.938 119.914 -0.108 0.000 2.407 11 V HA -0.448 3.618 4.120 -0.089 0.000 0.248 11 V C 2.004 177.946 176.094 -0.254 0.000 1.055 11 V CA 3.367 65.590 62.300 -0.128 0.000 1.049 11 V CB -0.326 31.449 31.823 -0.079 0.000 0.662 11 V HN -0.442 7.697 8.190 -0.084 0.000 0.455 12 R N -0.469 119.790 120.500 -0.402 0.000 2.073 12 R HA -0.417 3.305 4.340 -1.029 0.000 0.234 12 R C 2.221 178.277 176.300 -0.406 0.000 1.134 12 R CA 3.755 59.441 56.100 -0.689 0.000 0.952 12 R CB -0.228 29.588 30.300 -0.806 0.000 0.850 12 R HN -0.474 7.604 8.270 -0.320 0.000 0.433 13 Q N -2.126 117.515 119.800 -0.264 0.000 2.084 13 Q HA -0.284 3.920 4.340 -0.227 0.000 0.202 13 Q C 2.649 178.549 176.000 -0.168 0.000 0.978 13 Q CA 2.614 58.300 55.803 -0.194 0.000 0.844 13 Q CB -0.629 28.039 28.738 -0.117 0.000 0.898 13 Q HN 0.252 8.379 8.270 -0.238 0.000 0.426 14 R N -0.208 120.212 120.500 -0.133 0.000 2.092 14 R HA -0.353 3.940 4.340 -0.078 0.000 0.231 14 R C 2.102 178.355 176.300 -0.078 0.000 1.119 14 R CA 2.591 58.637 56.100 -0.089 0.000 0.970 14 R CB -0.281 29.980 30.300 -0.065 0.000 0.864 14 R HN 0.195 8.382 8.270 -0.139 0.000 0.440 15 A N -0.055 122.710 122.820 -0.092 0.000 1.858 15 A HA -0.271 4.053 4.320 0.006 0.000 0.216 15 A C 1.903 179.478 177.584 -0.014 0.000 1.190 15 A CA 3.095 55.119 52.037 -0.022 0.000 0.617 15 A CB -0.538 18.477 19.000 0.025 0.000 0.827 15 A HN 0.161 8.031 8.150 -0.144 0.194 0.443 16 V N -1.562 118.308 119.914 -0.073 0.000 2.392 16 V HA -0.483 3.626 4.120 -0.018 0.000 0.249 16 V C 1.991 178.006 176.094 -0.133 0.000 1.059 16 V CA 4.203 66.437 62.300 -0.110 0.000 1.051 16 V CB -1.213 30.441 31.823 -0.281 0.000 0.658 16 V HN -0.083 8.030 8.190 -0.129 0.000 0.455 17 R N -0.188 120.229 120.500 -0.138 0.000 2.073 17 R HA -0.322 3.956 4.340 -0.105 0.000 0.234 17 R C 2.227 178.502 176.300 -0.042 0.000 1.134 17 R CA 3.592 59.636 56.100 -0.093 0.000 0.952 17 R CB -0.171 30.082 30.300 -0.078 0.000 0.850 17 R HN -0.247 7.842 8.270 -0.150 0.092 0.433 18 M N 0.363 119.947 119.600 -0.026 0.000 2.213 18 M HA -0.339 4.284 4.480 0.000 -0.142 0.263 18 M C 1.923 178.232 176.300 0.015 0.000 1.062 18 M CA 3.695 58.995 55.300 0.000 0.000 1.105 18 M CB -0.040 32.566 32.600 0.010 0.000 1.385 18 M HN -0.040 8.228 8.290 -0.036 0.000 0.417 19 V N 0.157 120.078 119.914 0.012 0.000 2.295 19 V HA -0.604 3.541 4.120 0.041 0.000 0.246 19 V C 1.958 178.065 176.094 0.021 0.000 1.049 19 V CA 4.209 66.524 62.300 0.025 0.000 1.024 19 V CB -0.348 31.489 31.823 0.024 0.000 0.648 19 V HN -0.162 7.930 8.190 0.000 0.098 0.447 20 L N -1.674 119.551 121.223 0.003 0.000 2.046 20 L HA -0.493 3.853 4.340 0.011 0.000 0.208 20 L C 2.250 179.125 176.870 0.008 0.000 1.077 20 L CA 3.152 57.995 54.840 0.005 0.000 0.747 20 L CB -0.785 41.274 42.059 -0.001 0.000 0.896 20 L HN -0.415 7.733 8.230 -0.015 0.073 0.432 21 E N -0.718 119.484 120.200 0.004 0.000 2.097 21 E HA -0.425 3.923 4.350 -0.003 0.000 0.196 21 E C 2.807 179.414 176.600 0.011 0.000 1.000 21 E CA 3.220 59.622 56.400 0.003 0.000 0.804 21 E CB -0.247 29.455 29.700 0.003 0.000 0.740 21 E HN 0.348 8.707 8.360 -0.001 0.000 0.454 22 S N -1.710 114.013 115.700 0.038 0.000 2.528 22 S HA 0.015 4.696 4.470 0.048 -0.182 0.219 22 S C 1.581 176.238 174.600 0.095 0.000 0.985 22 S CA 2.660 60.909 58.200 0.082 0.000 0.914 22 S CB 0.122 63.409 63.200 0.145 0.000 0.776 22 S HN -0.139 8.090 8.310 0.039 0.104 0.526 23 Q N 2.958 122.792 119.800 0.057 0.000 2.230 23 Q HA -0.028 4.570 4.340 0.080 -0.209 0.202 23 Q C 2.515 178.523 176.000 0.013 0.000 0.963 23 Q CA 2.682 58.511 55.803 0.045 0.000 0.866 23 Q CB 0.123 28.873 28.738 0.020 0.000 0.931 23 Q HN -0.163 7.968 8.270 0.041 0.163 0.452 24 G N -1.720 107.075 108.800 -0.008 0.000 2.422 24 G HA2 -0.253 3.692 3.960 -0.025 0.000 0.218 24 G HA3 -0.253 3.687 3.960 -0.033 0.000 0.218 24 G C 0.183 175.040 174.900 -0.072 0.000 1.146 24 G CA 1.380 46.460 45.100 -0.032 0.000 0.769 24 G HN -0.346 7.930 8.290 -0.001 0.013 0.547 25 E N 0.702 120.831 120.200 -0.119 0.000 2.042 25 E HA -0.120 4.084 4.350 -0.242 0.000 0.189 25 E C 0.538 176.921 176.600 -0.361 0.000 0.974 25 E CA 1.468 57.693 56.400 -0.293 0.000 0.806 25 E CB 0.913 30.352 29.700 -0.436 0.000 0.769 25 E HN -0.347 7.845 8.360 -0.077 0.121 0.451 26 Y N -0.900 119.398 120.300 -0.004 0.000 2.331 26 Y HA 0.042 4.591 4.550 -0.000 0.000 0.338 26 Y C -0.725 175.165 175.900 -0.016 0.000 0.976 26 Y CA -0.789 57.309 58.100 -0.004 0.000 1.137 26 Y CB 0.655 39.118 38.460 0.005 0.000 1.172 26 Y HN 0.252 8.415 8.280 -0.006 0.113 0.478 27 D N 1.508 121.981 120.400 0.121 0.000 2.348 27 D HA -0.104 4.551 4.640 0.025 0.000 0.211 27 D C -0.408 175.901 176.300 0.014 0.000 0.998 27 D CA 0.744 54.770 54.000 0.043 0.000 0.873 27 D CB 0.308 41.119 40.800 0.018 0.000 0.925 27 D HN 0.360 8.809 8.370 0.133 0.000 0.524 28 S N 0.755 116.488 115.700 0.054 0.000 2.400 28 S HA 0.080 4.506 4.470 -0.073 0.000 0.295 28 S C 0.402 174.973 174.600 -0.048 0.000 1.113 28 S CA -0.257 57.941 58.200 -0.003 0.000 1.064 28 S CB -0.032 63.210 63.200 0.070 0.000 0.990 28 S HN -0.503 7.840 8.310 0.130 0.045 0.502 29 Q N 8.268 127.944 119.800 -0.207 0.000 2.096 29 Q HA -0.291 3.983 4.340 -0.110 0.000 0.204 29 Q C 1.612 177.534 176.000 -0.130 0.000 0.982 29 Q CA 3.957 59.626 55.803 -0.224 0.000 0.850 29 Q CB 0.033 28.535 28.738 -0.394 0.000 0.901 29 Q HN 0.749 8.836 8.270 -0.306 0.000 0.422 30 W N -2.280 119.007 121.300 -0.022 0.000 2.358 30 W HA -0.236 4.399 4.660 -0.041 0.000 0.303 30 W C 2.027 178.502 176.519 -0.072 0.000 1.208 30 W CA 2.255 59.575 57.345 -0.043 0.000 1.274 30 W CB -1.119 28.317 29.460 -0.040 0.000 1.138 30 W HN 0.157 8.120 8.180 -0.348 0.008 0.515 31 A N -0.681 122.214 122.820 0.125 0.000 1.908 31 A HA -0.354 3.929 4.320 -0.062 0.000 0.218 31 A C 2.186 179.678 177.584 -0.153 0.000 1.181 31 A CA 3.167 55.161 52.037 -0.071 0.000 0.627 31 A CB -0.768 18.133 19.000 -0.164 0.000 0.818 31 A HN -0.500 7.743 8.150 0.154 0.000 0.445 32 T N 1.806 116.325 114.554 -0.058 0.000 2.643 32 T HA -0.408 3.943 4.350 0.003 0.000 0.264 32 T C 2.020 176.725 174.700 0.007 0.000 1.045 32 T CA 5.440 67.542 62.100 0.003 0.000 1.155 32 T CB -0.007 68.900 68.868 0.065 0.000 0.863 32 T HN -0.509 7.637 8.240 -0.012 0.087 0.420 33 I N 1.743 122.327 120.570 0.023 0.000 2.179 33 I HA -0.514 3.671 4.170 0.025 0.000 0.242 33 I C 1.616 177.742 176.117 0.014 0.000 1.088 33 I CA 4.457 65.773 61.300 0.027 0.000 1.357 33 I CB -0.167 37.858 38.000 0.042 0.000 1.051 33 I HN -0.121 8.107 8.210 0.030 0.000 0.409 34 C N -2.700 116.611 119.300 0.018 0.000 2.419 34 C HA -0.394 4.062 4.460 -0.006 0.000 0.283 34 C C 0.770 175.746 174.990 -0.024 0.000 1.373 34 C CA 2.870 61.886 59.018 -0.004 0.000 1.781 34 C CB 0.009 27.748 27.740 -0.001 0.000 1.886 34 C HN 0.053 8.307 8.230 0.041 0.000 0.520 35 S N -0.852 114.827 115.700 -0.035 0.000 2.458 35 S HA 0.035 4.483 4.470 -0.036 0.000 0.223 35 S C 0.021 174.619 174.600 -0.003 0.000 1.019 35 S CA 2.594 60.772 58.200 -0.036 0.000 0.937 35 S CB 0.554 63.706 63.200 -0.080 0.000 0.788 35 S HN -0.741 7.504 8.310 -0.039 0.042 0.511 36 I N 0.794 121.370 120.570 0.009 0.000 2.585 36 I HA -0.247 3.942 4.170 0.031 0.000 0.254 36 I C 1.574 177.706 176.117 0.025 0.000 1.129 36 I CA 2.240 63.556 61.300 0.027 0.000 1.455 36 I CB 0.170 38.194 38.000 0.039 0.000 1.111 36 I HN -0.862 7.250 8.210 0.005 0.101 0.433 37 A N 0.929 123.756 122.820 0.012 0.000 1.884 37 A HA -0.095 4.235 4.320 0.016 0.000 0.219 37 A C -1.398 176.193 177.584 0.011 0.000 1.197 37 A CA 4.486 56.525 52.037 0.003 0.000 0.637 37 A CB -2.717 16.265 19.000 -0.031 0.000 0.827 37 A HN -0.141 8.011 8.150 0.004 0.000 0.450 38 P HA -0.103 4.323 4.420 0.011 0.000 0.230 38 P C 0.124 177.436 177.300 0.020 0.000 1.158 38 P CA 1.252 64.358 63.100 0.010 0.000 0.769 38 P CB -0.270 31.431 31.700 0.003 0.000 0.807 39 K N -1.646 118.769 120.400 0.025 0.000 2.166 39 K HA -0.066 4.269 4.320 0.025 0.000 0.201 39 K C 1.238 177.860 176.600 0.036 0.000 1.052 39 K CA 1.888 58.192 56.287 0.028 0.000 0.969 39 K CB 0.350 32.867 32.500 0.029 0.000 0.761 39 K HN -0.324 7.760 8.250 0.023 0.180 0.459 40 I N -3.206 117.392 120.570 0.046 0.000 2.852 40 I HA -0.101 4.099 4.170 0.050 0.000 0.264 40 I C 0.698 176.859 176.117 0.073 0.000 1.179 40 I CA 1.050 62.386 61.300 0.060 0.000 1.480 40 I CB 1.184 39.232 38.000 0.080 0.000 1.111 40 I HN -0.662 7.575 8.210 0.045 0.000 0.441 41 G N -0.179 108.660 108.800 0.066 0.000 2.427 41 G HA2 -0.281 3.712 3.960 0.054 0.000 0.193 41 G HA3 -0.281 3.730 3.960 0.085 0.000 0.193 41 G C -0.890 174.062 174.900 0.085 0.000 1.086 41 G CA -0.390 44.753 45.100 0.073 0.000 0.818 41 G HN 0.031 8.353 8.290 0.053 0.000 0.490 42 C N -3.072 116.253 119.300 0.042 0.000 3.323 42 C HA 0.620 5.088 4.460 0.013 0.000 0.324 42 C C -1.856 173.092 174.990 -0.071 0.000 1.428 42 C CA -2.978 56.028 59.018 -0.020 0.000 1.368 42 C CB 2.755 30.447 27.740 -0.081 0.000 1.731 42 C HN -0.080 8.169 8.230 0.031 0.000 0.455 43 T N -3.738 110.734 114.554 -0.136 0.000 2.909 43 T HA 0.321 4.624 4.350 -0.077 0.000 0.286 43 T C -0.945 173.655 174.700 -0.166 0.000 1.002 43 T CA -2.608 59.419 62.100 -0.122 0.000 1.074 43 T CB 0.090 68.894 68.868 -0.108 0.000 0.984 43 T HN -0.040 8.090 8.240 -0.183 0.000 0.495 44 P HA -0.194 4.179 4.420 -0.079 0.000 0.218 44 P C 1.386 178.620 177.300 -0.109 0.000 1.148 44 P CA 2.285 65.334 63.100 -0.084 0.000 0.822 44 P CB 0.125 31.804 31.700 -0.036 0.000 0.784 45 E N -3.051 117.077 120.200 -0.120 0.000 2.051 45 E HA -0.279 4.027 4.350 -0.072 0.000 0.192 45 E C 2.512 178.979 176.600 -0.222 0.000 0.991 45 E CA 3.407 59.734 56.400 -0.122 0.000 0.799 45 E CB -0.551 29.090 29.700 -0.099 0.000 0.748 45 E HN 0.559 8.831 8.360 -0.110 0.023 0.449 46 T N 2.221 116.563 114.554 -0.353 0.000 2.857 46 T HA -0.227 3.813 4.350 -0.517 0.000 0.266 46 T C 1.865 175.977 174.700 -0.980 0.000 1.048 46 T CA 3.801 65.510 62.100 -0.653 0.000 1.139 46 T CB 0.001 68.413 68.868 -0.760 0.000 0.874 46 T HN -0.742 7.234 8.240 -0.303 0.082 0.455 47 L N 1.759 122.557 121.223 -0.708 0.000 2.083 47 L HA -0.292 3.740 4.340 -0.514 0.000 0.209 47 L C 1.162 177.935 176.870 -0.162 0.000 1.083 47 L CA 2.876 57.468 54.840 -0.413 0.000 0.752 47 L CB -0.310 41.659 42.059 -0.151 0.000 0.899 47 L HN 0.208 8.124 8.230 -0.524 0.000 0.433 48 R N -0.935 119.478 120.500 -0.146 0.000 2.081 48 R HA -0.345 3.991 4.340 -0.005 0.000 0.235 48 R C 2.262 178.541 176.300 -0.036 0.000 1.131 48 R CA 3.650 59.722 56.100 -0.047 0.000 0.960 48 R CB -0.251 30.042 30.300 -0.012 0.000 0.856 48 R HN -0.072 8.084 8.270 -0.180 0.006 0.436 49 V N -0.423 119.418 119.914 -0.122 0.000 2.343 49 V HA -0.475 3.641 4.120 -0.006 0.000 0.247 49 V C 1.894 178.037 176.094 0.082 0.000 1.051 49 V CA 4.360 66.624 62.300 -0.061 0.000 1.036 49 V CB -0.259 31.480 31.823 -0.139 0.000 0.654 49 V HN -0.595 7.373 8.190 -0.225 0.087 0.451 50 W N -1.465 119.826 121.300 -0.016 0.000 2.358 50 W HA -0.287 4.375 4.660 0.004 0.000 0.303 50 W C 2.532 179.064 176.519 0.021 0.000 1.208 50 W CA 2.594 59.931 57.345 -0.014 0.000 1.274 50 W CB -0.988 28.432 29.460 -0.068 0.000 1.138 50 W HN -0.224 7.833 8.180 -0.204 0.000 0.515 51 V N -0.316 119.738 119.914 0.232 0.000 2.343 51 V HA -0.629 3.586 4.120 0.160 0.000 0.247 51 V C 2.366 178.551 176.094 0.152 0.000 1.051 51 V CA 4.307 66.701 62.300 0.157 0.000 1.036 51 V CB -0.356 31.520 31.823 0.087 0.000 0.654 51 V HN -0.208 8.100 8.190 0.197 0.000 0.451 52 R N -0.841 119.726 120.500 0.112 0.000 2.092 52 R HA -0.386 3.993 4.340 0.066 0.000 0.231 52 R C 2.213 178.572 176.300 0.098 0.000 1.119 52 R CA 3.559 59.709 56.100 0.083 0.000 0.970 52 R CB -0.233 30.100 30.300 0.056 0.000 0.864 52 R HN 0.004 8.333 8.270 0.099 0.000 0.440 53 Q N -1.292 118.591 119.800 0.137 0.000 2.119 53 Q HA -0.246 4.149 4.340 0.092 0.000 0.201 53 Q C 2.264 178.339 176.000 0.126 0.000 0.972 53 Q CA 2.680 58.561 55.803 0.131 0.000 0.847 53 Q CB -0.356 28.486 28.738 0.174 0.000 0.903 53 Q HN 0.241 8.502 8.270 0.162 0.107 0.433 54 H N -0.762 118.347 119.070 0.065 0.000 2.521 54 H HA -0.216 4.357 4.556 0.028 0.000 0.286 54 H C 1.994 177.338 175.328 0.026 0.000 1.034 54 H CA 3.133 59.204 56.048 0.038 0.000 1.278 54 H CB 0.538 30.323 29.762 0.038 0.000 1.386 54 H HN -0.060 8.311 8.280 0.275 0.074 0.567 55 E N -0.515 119.714 120.200 0.049 0.000 2.072 55 E HA -0.214 4.118 4.350 -0.031 0.000 0.190 55 E C 2.391 178.964 176.600 -0.044 0.000 0.982 55 E CA 2.672 59.068 56.400 -0.007 0.000 0.803 55 E CB -0.269 29.449 29.700 0.030 0.000 0.755 55 E HN -0.539 7.733 8.360 0.116 0.157 0.453 56 R N -2.726 117.765 120.500 -0.016 0.000 2.323 56 R HA -0.069 4.258 4.340 -0.021 0.000 0.198 56 R C 2.219 178.494 176.300 -0.041 0.000 0.988 56 R CA 0.580 56.669 56.100 -0.018 0.000 1.041 56 R CB -1.091 29.214 30.300 0.009 0.000 0.926 56 R HN -0.517 7.679 8.270 0.015 0.083 0.476 57 D N -0.198 120.150 120.400 -0.087 0.000 2.144 57 D HA -0.201 4.400 4.640 -0.064 0.000 0.199 57 D C 0.497 176.725 176.300 -0.119 0.000 0.984 57 D CA 2.518 56.446 54.000 -0.122 0.000 0.834 57 D CB -0.071 40.575 40.800 -0.256 0.000 0.955 57 D HN -0.335 7.855 8.370 -0.099 0.120 0.465 58 T N -0.664 113.809 114.554 -0.134 0.000 3.035 58 T HA -0.083 4.211 4.350 -0.094 0.000 0.268 58 T C 0.661 175.328 174.700 -0.055 0.000 1.109 58 T CA 1.830 63.874 62.100 -0.094 0.000 1.119 58 T CB 0.119 68.934 68.868 -0.089 0.000 0.900 58 T HN -0.715 7.418 8.240 -0.158 0.012 0.503 59 G N 1.777 110.550 108.800 -0.045 0.000 3.008 59 G HA2 0.069 4.014 3.960 -0.024 0.000 0.272 59 G HA3 0.069 4.016 3.960 -0.021 0.000 0.272 59 G C -0.958 173.929 174.900 -0.021 0.000 0.764 59 G CA -0.739 44.345 45.100 -0.027 0.000 2.029 59 G HN -0.836 7.215 8.290 -0.053 0.206 0.587 60 G N 2.542 111.329 108.800 -0.022 0.000 2.325 60 G HA2 0.174 4.125 3.960 -0.014 0.000 0.298 60 G HA3 0.174 4.123 3.960 -0.018 0.000 0.298 60 G C -1.705 173.188 174.900 -0.011 0.000 1.134 60 G CA -0.235 44.855 45.100 -0.016 0.000 0.876 60 G HN -0.404 7.827 8.290 -0.025 0.044 0.452 61 D N 0.898 121.294 120.400 -0.007 0.000 2.615 61 D HA 0.058 4.695 4.640 -0.006 0.000 0.267 61 D C -1.974 174.324 176.300 -0.003 0.000 1.236 61 D CA -0.576 53.421 54.000 -0.005 0.000 0.839 61 D CB 2.015 42.812 40.800 -0.004 0.000 1.380 61 D HN -0.101 8.265 8.370 -0.007 0.000 0.433 62 D N -0.790 119.609 120.400 -0.002 0.000 2.795 62 D HA -0.028 4.612 4.640 -0.000 0.000 0.206 62 D C -0.780 175.520 176.300 -0.001 0.000 1.278 62 D CA 0.821 54.820 54.000 -0.001 0.000 0.839 62 D CB 1.142 41.941 40.800 -0.001 0.000 1.700 62 D HN 0.200 8.568 8.370 -0.002 0.000 0.549 63 G N 1.700 110.500 108.800 0.000 0.000 2.389 63 G HA2 0.014 3.974 3.960 0.000 0.000 0.287 63 G HA3 0.014 3.975 3.960 0.001 0.000 0.287 63 G C -0.258 174.642 174.900 0.000 0.000 1.126 63 G CA 0.129 45.229 45.100 0.000 0.000 1.073 63 G HN 0.438 8.729 8.290 0.001 0.000 0.429 64 G N 3.044 111.844 108.800 -0.000 0.000 3.714 64 G HA2 -0.101 3.859 3.960 0.000 0.000 0.259 64 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.259 64 G C -1.211 173.689 174.900 -0.000 0.000 3.894 64 G CA 0.165 45.265 45.100 -0.000 0.000 0.498 64 G HN -0.043 8.247 8.290 -0.000 0.000 0.258 65 L N 1.342 122.565 121.223 -0.000 0.000 2.309 65 L HA 0.280 4.620 4.340 -0.001 0.000 0.282 65 L C 0.236 177.106 176.870 -0.000 0.000 1.036 65 L CA -0.753 54.087 54.840 -0.001 0.000 0.806 65 L CB 1.524 43.582 42.059 -0.001 0.000 1.220 65 L HN -0.114 8.116 8.230 -0.000 0.000 0.429 66 T N 5.589 120.142 114.554 -0.001 0.000 2.853 66 T HA 0.042 4.392 4.350 -0.000 0.000 0.298 66 T C -0.536 174.163 174.700 -0.000 0.000 0.978 66 T CA 0.502 62.602 62.100 -0.001 0.000 1.152 66 T CB 0.483 69.351 68.868 -0.001 0.000 0.914 66 T HN 0.154 8.394 8.240 -0.001 0.000 0.539 67 T N 2.409 116.963 114.554 -0.000 0.000 2.882 67 T HA 0.067 4.416 4.350 -0.000 0.000 0.287 67 T C -0.651 174.049 174.700 -0.000 0.000 0.992 67 T CA -0.586 61.514 62.100 -0.000 0.000 1.076 67 T CB 1.105 69.973 68.868 -0.000 0.000 0.961 67 T HN -0.101 8.139 8.240 -0.000 0.000 0.490 68 A N 5.300 128.119 122.820 -0.000 0.000 2.478 68 A HA 0.207 4.526 4.320 -0.000 0.000 0.327 68 A C -0.123 177.461 177.584 -0.000 0.000 1.431 68 A CA -0.559 51.478 52.037 -0.000 0.000 1.014 68 A CB -0.319 18.680 19.000 -0.000 0.000 1.143 68 A HN 0.270 8.420 8.150 -0.000 0.000 0.532 69 E N 2.433 122.633 120.200 -0.000 0.000 2.011 69 E HA -0.142 4.208 4.350 -0.000 0.000 0.191 69 E C 1.011 177.611 176.600 -0.000 0.000 0.980 69 E CA 2.303 58.703 56.400 -0.000 0.000 0.814 69 E CB 0.294 29.994 29.700 -0.000 0.000 0.775 69 E HN 0.498 8.858 8.360 -0.000 0.000 0.454 70 R N -2.161 118.339 120.500 -0.000 0.000 2.412 70 R HA 0.011 4.351 4.340 -0.000 0.000 0.212 70 R C -1.016 175.284 176.300 -0.000 0.000 0.878 70 R CA 0.029 56.129 56.100 -0.000 0.000 1.022 70 R CB 0.735 31.035 30.300 -0.000 0.000 1.265 70 R HN -0.062 8.208 8.270 -0.000 0.000 0.620 71 Q N 0.587 120.387 119.800 -0.000 0.000 2.323 71 Q HA -0.046 4.294 4.340 -0.000 0.000 0.257 71 Q C -0.484 175.515 176.000 -0.000 0.000 1.022 71 Q CA -0.464 55.339 55.803 -0.000 0.000 0.919 71 Q CB -0.067 28.671 28.738 -0.000 0.000 1.220 71 Q HN -0.201 8.069 8.270 -0.000 0.000 0.427 72 R N 4.843 125.343 120.500 -0.000 0.000 2.291 72 R HA -0.031 4.309 4.340 -0.001 0.000 0.333 72 R C -0.620 175.679 176.300 -0.001 0.000 1.082 72 R CA -0.675 55.425 56.100 -0.001 0.000 0.948 72 R CB -0.589 29.710 30.300 -0.001 0.000 1.009 72 R HN 0.375 8.645 8.270 -0.000 0.000 0.460 73 L N 5.571 126.794 121.223 -0.001 0.000 2.479 73 L HA 0.326 4.666 4.340 -0.001 0.000 0.249 73 L C -0.469 176.400 176.870 -0.001 0.000 1.178 73 L CA -0.896 53.944 54.840 -0.001 0.000 0.811 73 L CB 1.168 43.226 42.059 -0.001 0.000 1.187 73 L HN -0.014 8.215 8.230 -0.001 0.000 0.480 74 K N -0.476 119.924 120.400 -0.001 0.000 2.339 74 K HA 0.187 4.507 4.320 -0.001 0.000 0.264 74 K C -1.175 175.424 176.600 -0.001 0.000 0.986 74 K CA -0.656 55.630 56.287 -0.001 0.000 0.866 74 K CB 0.599 33.099 32.500 -0.001 0.000 1.103 74 K HN -0.021 8.228 8.250 -0.001 0.000 0.441 75 E N 5.416 125.615 120.200 -0.001 0.000 2.105 75 E HA 0.286 4.635 4.350 -0.001 0.000 0.285 75 E C -1.383 175.217 176.600 -0.001 0.000 1.055 75 E CA -1.924 54.475 56.400 -0.001 0.000 0.843 75 E CB -0.455 29.244 29.700 -0.001 0.000 1.067 75 E HN 0.324 8.683 8.360 -0.001 0.000 0.398 76 P HA 0.167 4.586 4.420 -0.002 0.000 0.277 76 P C -0.989 176.310 177.300 -0.002 0.000 1.271 76 P CA -0.472 62.627 63.100 -0.002 0.000 0.795 76 P CB 1.109 32.808 31.700 -0.002 0.000 1.101 77 E N 0.284 120.483 120.200 -0.002 0.000 3.601 77 E HA 0.012 4.361 4.350 -0.002 0.000 0.273 77 E C 0.317 176.916 176.600 -0.002 0.000 1.368 77 E CA -0.599 55.800 56.400 -0.002 0.000 1.286 77 E CB 0.629 30.328 29.700 -0.002 0.000 1.383 77 E HN 0.245 8.604 8.360 -0.002 0.000 0.746 78 R N -0.963 119.536 120.500 -0.002 0.000 2.119 78 R HA -0.147 4.192 4.340 -0.003 0.000 0.222 78 R C 0.043 176.341 176.300 -0.003 0.000 1.088 78 R CA 1.089 57.188 56.100 -0.002 0.000 0.984 78 R CB 0.341 30.640 30.300 -0.002 0.000 0.884 78 R HN 0.245 8.514 8.270 -0.002 0.000 0.447 79 E N -0.038 120.160 120.200 -0.003 0.000 2.159 79 E HA -0.048 4.300 4.350 -0.003 0.000 0.272 79 E C -0.381 176.217 176.600 -0.003 0.000 1.138 79 E CA -0.402 55.996 56.400 -0.003 0.000 0.915 79 E CB -1.167 28.532 29.700 -0.003 0.000 1.028 79 E HN -0.097 8.239 8.360 -0.002 0.023 0.423 80 N N 5.745 124.443 118.700 -0.004 0.000 2.868 80 N HA 0.037 4.775 4.740 -0.003 0.000 0.252 80 N C -0.254 175.254 175.510 -0.004 0.000 1.130 80 N CA -0.433 52.615 53.050 -0.004 0.000 1.026 80 N CB -0.268 38.216 38.487 -0.004 0.000 1.335 80 N HN 0.142 8.520 8.380 -0.004 0.000 0.516 81 R N 1.104 121.602 120.500 -0.004 0.000 2.546 81 R HA 0.099 4.436 4.340 -0.004 0.000 0.266 81 R C 0.383 176.680 176.300 -0.004 0.000 1.086 81 R CA -0.609 55.489 56.100 -0.004 0.000 1.160 81 R CB 0.773 31.071 30.300 -0.003 0.000 1.138 81 R HN -0.258 8.010 8.270 -0.003 0.000 0.567 82 E N 1.030 121.228 120.200 -0.004 0.000 2.392 82 E HA -0.048 4.300 4.350 -0.004 0.000 0.259 82 E C -0.953 175.645 176.600 -0.004 0.000 1.108 82 E CA 0.391 56.788 56.400 -0.004 0.000 0.916 82 E CB 1.155 30.852 29.700 -0.004 0.000 0.989 82 E HN 0.027 8.385 8.360 -0.004 0.000 0.432 83 L N 3.581 124.801 121.223 -0.004 0.000 2.953 83 L HA 0.133 4.471 4.340 -0.003 0.000 0.258 83 L C 0.072 176.940 176.870 -0.004 0.000 1.100 83 L CA 0.608 55.446 54.840 -0.003 0.000 0.971 83 L CB 0.551 42.608 42.059 -0.003 0.000 1.474 83 L HN 0.076 8.304 8.230 -0.004 0.000 0.540 84 R N 0.465 120.963 120.500 -0.004 0.000 2.115 84 R HA -0.143 4.195 4.340 -0.004 0.000 0.226 84 R C 0.068 176.366 176.300 -0.004 0.000 1.100 84 R CA 0.927 57.025 56.100 -0.004 0.000 0.980 84 R CB 0.828 31.126 30.300 -0.004 0.000 0.875 84 R HN -0.338 8.409 8.270 -0.004 -0.480 0.445 85 R N -2.383 118.114 120.500 -0.004 0.000 1.050 85 R HA -0.147 4.190 4.340 -0.005 0.000 0.427 85 R C -1.273 175.024 176.300 -0.005 0.000 1.355 85 R CA 0.546 56.644 56.100 -0.005 0.000 1.110 85 R CB -0.096 30.201 30.300 -0.004 0.000 3.300 85 R HN -0.121 8.472 8.270 -0.004 -0.326 0.509 86 S N 4.039 119.736 115.700 -0.006 0.000 2.575 86 S HA -0.132 4.334 4.470 -0.006 0.000 0.295 86 S C -0.619 173.977 174.600 -0.007 0.000 1.267 86 S CA 1.095 59.291 58.200 -0.006 0.000 1.074 86 S CB 0.501 63.697 63.200 -0.007 0.000 0.829 86 S HN 0.328 8.634 8.310 -0.005 0.000 0.497 87 N N 4.943 123.639 118.700 -0.007 0.000 2.327 87 N HA -0.009 4.727 4.740 -0.007 0.000 0.285 87 N C -0.807 174.697 175.510 -0.009 0.000 1.299 87 N CA 0.062 53.107 53.050 -0.008 0.000 0.944 87 N CB 0.445 38.927 38.487 -0.008 0.000 1.067 87 N HN 0.021 8.397 8.380 -0.007 0.000 0.514 88 D N -0.626 119.767 120.400 -0.010 0.000 2.329 88 D HA 0.006 4.638 4.640 -0.012 0.000 0.246 88 D C 0.601 176.893 176.300 -0.013 0.000 1.111 88 D CA -0.433 53.559 54.000 -0.012 0.000 0.941 88 D CB 1.027 41.818 40.800 -0.014 0.000 1.169 88 D HN -0.031 8.332 8.370 -0.010 0.000 0.441 89 I N 0.010 120.571 120.570 -0.015 0.000 2.286 89 I HA -0.171 3.991 4.170 -0.013 0.000 0.248 89 I C 0.693 176.800 176.117 -0.017 0.000 1.115 89 I CA 0.447 61.738 61.300 -0.015 0.000 1.392 89 I CB -0.277 37.714 38.000 -0.016 0.000 1.065 89 I HN 0.293 8.494 8.210 -0.015 0.000 0.418 90 L N -1.782 119.429 121.223 -0.020 0.000 5.766 90 L HA -0.489 3.835 4.340 -0.026 0.000 0.272 90 L C -0.722 176.133 176.870 -0.025 0.000 1.146 90 L CA 1.966 56.792 54.840 -0.023 0.000 1.320 90 L CB 0.021 42.069 42.059 -0.019 0.000 2.115 90 L HN -0.129 8.450 8.230 -0.020 -0.361 0.874 91 R N -7.573 112.911 120.500 -0.027 0.000 3.989 91 R HA -0.395 3.929 4.340 -0.028 0.000 0.377 91 R C -1.549 174.730 176.300 -0.035 0.000 1.158 91 R CA 0.778 56.861 56.100 -0.028 0.000 1.035 91 R CB -1.562 28.725 30.300 -0.022 0.000 1.557 91 R HN 0.035 8.289 8.270 -0.026 0.000 0.551 92 L N -0.596 120.603 121.223 -0.041 0.000 2.319 92 L HA 0.084 4.397 4.340 -0.044 0.000 0.280 92 L C 0.117 176.948 176.870 -0.065 0.000 1.099 92 L CA -0.140 54.671 54.840 -0.049 0.000 0.828 92 L CB 0.713 42.742 42.059 -0.049 0.000 1.150 92 L HN -0.438 7.712 8.230 -0.039 0.057 0.442 93 A N 7.578 130.357 122.820 -0.068 0.000 2.785 93 A HA 0.010 4.280 4.320 -0.084 0.000 0.294 93 A C -0.727 176.783 177.584 -0.123 0.000 1.597 93 A CA 0.605 52.590 52.037 -0.086 0.000 1.283 93 A CB -0.771 18.186 19.000 -0.072 0.000 1.088 93 A HN 0.357 8.473 8.150 -0.057 0.000 0.568 94 S N 2.496 118.106 115.700 -0.150 0.000 2.542 94 S HA 0.173 4.510 4.470 -0.223 0.000 0.245 94 S C -1.173 173.243 174.600 -0.307 0.000 1.325 94 S CA 0.182 58.255 58.200 -0.212 0.000 1.176 94 S CB 0.141 63.236 63.200 -0.175 0.000 1.045 94 S HN -0.052 8.155 8.310 -0.131 0.024 0.481 95 A N 5.901 128.500 122.820 -0.367 0.000 2.530 95 A HA 0.306 4.268 4.320 -0.597 0.000 0.288 95 A C -1.212 176.054 177.584 -0.529 0.000 1.172 95 A CA -0.375 51.394 52.037 -0.447 0.000 0.733 95 A CB 1.068 19.941 19.000 -0.211 0.000 1.320 95 A HN 0.055 8.004 8.150 -0.334 0.000 0.419 96 Y N -0.447 119.798 120.300 -0.091 0.000 2.826 96 Y HA 0.015 4.450 4.550 -0.193 0.000 0.371 96 Y C -1.381 174.570 175.900 0.084 0.000 1.252 96 Y CA -2.062 56.003 58.100 -0.058 0.000 1.813 96 Y CB -1.588 36.899 38.460 0.046 0.000 1.913 96 Y HN 0.151 8.299 8.280 -0.220 0.000 0.447 97 F N -1.086 118.910 119.950 0.077 0.000 2.092 97 F HA -0.297 4.243 4.527 0.021 0.000 0.446 97 F C 0.527 176.354 175.800 0.044 0.000 1.207 97 F CA -0.337 57.693 58.000 0.050 0.000 1.444 97 F CB -0.462 38.574 39.000 0.059 0.000 2.290 97 F HN -0.732 7.234 8.300 -0.427 0.078 0.730 98 A N 2.998 125.920 122.820 0.171 0.000 2.014 98 A HA -0.182 4.195 4.320 0.094 0.000 0.218 98 A C 0.168 177.818 177.584 0.111 0.000 1.163 98 A CA 1.259 53.360 52.037 0.107 0.000 0.652 98 A CB 0.271 19.306 19.000 0.058 0.000 0.808 98 A HN 0.193 8.429 8.150 0.144 0.000 0.449 99 K N -0.382 120.099 120.400 0.136 0.000 2.174 99 K HA 0.038 4.388 4.320 0.051 0.000 0.275 99 K C -0.928 175.711 176.600 0.065 0.000 1.015 99 K CA -1.158 55.174 56.287 0.076 0.000 0.933 99 K CB 0.950 33.478 32.500 0.046 0.000 1.025 99 K HN -0.557 7.786 8.250 0.198 0.026 0.463 100 A N 3.946 126.784 122.820 0.029 0.000 2.450 100 A HA 0.047 4.407 4.320 0.067 0.000 0.255 100 A C 0.279 177.843 177.584 -0.033 0.000 1.096 100 A CA 0.415 52.469 52.037 0.029 0.000 0.778 100 A CB 0.431 19.450 19.000 0.032 0.000 1.031 100 A HN 0.242 8.402 8.150 0.017 0.000 0.494 101 E N 2.935 123.114 120.200 -0.034 0.000 2.028 101 E HA -0.152 4.043 4.350 -0.259 0.000 0.190 101 E C 0.339 176.791 176.600 -0.246 0.000 0.984 101 E CA 1.410 57.703 56.400 -0.178 0.000 0.800 101 E CB 0.320 29.920 29.700 -0.167 0.000 0.758 101 E HN 0.488 8.873 8.360 0.042 0.000 0.448 102 F N -0.250 119.660 119.950 -0.066 0.000 2.385 102 F HA 0.092 4.582 4.527 -0.062 0.000 0.336 102 F C 0.211 175.972 175.800 -0.064 0.000 1.100 102 F CA -0.412 57.555 58.000 -0.055 0.000 1.116 102 F CB 0.749 39.731 39.000 -0.029 0.000 1.166 102 F HN -0.621 7.875 8.300 0.326 0.000 0.511 103 D N 1.754 122.194 120.400 0.066 0.000 2.313 103 D HA -0.001 4.595 4.640 -0.073 0.000 0.247 103 D C -0.171 176.106 176.300 -0.038 0.000 1.094 103 D CA -0.054 53.910 54.000 -0.060 0.000 0.925 103 D CB 1.419 42.105 40.800 -0.191 0.000 1.188 103 D HN 0.144 8.561 8.370 0.078 0.000 0.430 104 R N 0.943 121.377 120.500 -0.109 0.000 2.580 104 R HA 0.087 4.450 4.340 0.038 0.000 0.285 104 R C -0.063 176.176 176.300 -0.102 0.000 0.947 104 R CA 0.012 56.090 56.100 -0.037 0.000 1.102 104 R CB 1.919 32.239 30.300 0.033 0.000 1.696 104 R HN 0.136 8.313 8.270 -0.155 0.000 0.506 105 L N 2.161 123.254 121.223 -0.217 0.000 2.387 105 L HA 0.158 4.476 4.340 -0.037 0.000 0.267 105 L C -0.224 176.506 176.870 -0.234 0.000 1.197 105 L CA 0.594 55.344 54.840 -0.151 0.000 1.070 105 L CB -1.413 40.575 42.059 -0.119 0.000 1.349 105 L HN -0.333 8.019 8.230 -0.255 -0.275 0.422 106 W N 1.801 123.109 121.300 0.014 0.000 2.863 106 W HA -0.092 4.574 4.660 0.010 0.000 0.258 106 W C 0.229 176.754 176.519 0.009 0.000 1.298 106 W CA 0.405 57.757 57.345 0.011 0.000 1.451 106 W CB 0.482 29.948 29.460 0.011 0.000 1.107 106 W HN -0.341 7.891 8.180 0.161 0.044 0.641 107 K N -0.338 120.173 120.400 0.185 0.000 2.138 107 K HA 0.266 4.660 4.320 0.123 0.000 0.263 107 K C -0.241 176.395 176.600 0.060 0.000 0.965 107 K CA -0.636 55.719 56.287 0.114 0.000 0.868 107 K CB 0.672 33.228 32.500 0.093 0.000 1.083 107 K HN -0.107 8.197 8.250 0.160 0.042 0.443 108 K N 0.000 120.430 120.400 0.049 0.000 2.780 108 K HA 0.000 4.329 4.320 0.016 0.000 0.191 108 K CA 0.000 56.303 56.287 0.027 0.000 0.838 108 K CB 0.000 32.515 32.500 0.025 0.000 1.064 108 K HN 0.000 8.285 8.250 0.058 0.000 0.543