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 2rm4_1_A DATA FIRST_RESID -1 DATA SEQUENCE GAMGPTDQDW IGCAVSIACD EVLGVFQGLI KQISAEEITI VRAFRNGVPL DATA SEQUENCE RKQNAEVVLK CTDIRSIDLI EPAKQDLDGH TAPPPVVNKP TPVKLPHFSN DATA SEQUENCE ILG 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 3.969 3.960 0.016 0.000 0.244 -1 G C 0.000 174.925 174.900 0.042 0.000 0.946 -1 G CA 0.000 45.121 45.100 0.034 0.000 0.502 0 A N 0.078 122.916 122.820 0.031 0.000 1.972 0 A HA -0.064 4.273 4.320 0.029 0.000 0.219 0 A C -0.548 177.059 177.584 0.038 0.000 1.169 0 A CA 1.779 53.834 52.037 0.030 0.000 0.635 0 A CB -0.003 19.009 19.000 0.021 0.000 0.810 0 A HN 0.006 8.171 8.150 0.024 0.000 0.446 1 M N -3.791 115.834 119.600 0.042 0.000 2.520 1 M HA -0.011 4.497 4.480 0.046 0.000 0.283 1 M C -0.617 175.713 176.300 0.050 0.000 1.237 1 M CA -0.496 54.830 55.300 0.042 0.000 0.885 1 M CB 3.143 35.760 32.600 0.029 0.000 1.727 1 M HN -0.612 7.685 8.290 0.040 0.018 0.468 2 G N 1.453 110.283 108.800 0.050 0.000 2.415 2 G HA2 -0.132 3.852 3.960 0.040 0.000 0.283 2 G HA3 -0.132 3.854 3.960 0.043 0.000 0.283 2 G C -2.390 172.562 174.900 0.086 0.000 1.014 2 G CA -0.779 44.352 45.100 0.052 0.000 1.323 2 G HN 0.174 8.490 8.290 0.043 0.000 0.502 3 P HA -0.060 4.490 4.420 0.216 0.000 0.263 3 P C -1.443 175.988 177.300 0.219 0.000 1.195 3 P CA 0.057 63.301 63.100 0.240 0.000 0.762 3 P CB 0.631 32.599 31.700 0.447 0.000 0.799 4 T N -1.321 113.350 114.554 0.195 0.000 3.262 4 T HA 0.209 4.667 4.350 0.180 0.000 0.336 4 T C -1.589 173.186 174.700 0.125 0.000 0.911 4 T CA -0.814 61.379 62.100 0.155 0.000 1.154 4 T CB 1.619 70.543 68.868 0.094 0.000 1.007 4 T HN -0.208 8.132 8.240 0.166 0.000 0.488 5 D N 1.939 122.428 120.400 0.150 0.000 2.710 5 D HA 0.002 4.675 4.640 0.055 0.000 0.276 5 D C -0.450 175.898 176.300 0.080 0.000 1.267 5 D CA -0.759 53.284 54.000 0.072 0.000 0.772 5 D CB 2.116 42.921 40.800 0.008 0.000 1.299 5 D HN -0.391 8.123 8.370 0.239 0.000 0.421 6 Q N -0.475 119.348 119.800 0.038 0.000 2.488 6 Q HA -0.159 4.224 4.340 0.072 0.000 0.211 6 Q C 1.133 177.145 176.000 0.021 0.000 0.967 6 Q CA 1.849 57.678 55.803 0.043 0.000 0.926 6 Q CB 0.197 28.947 28.738 0.021 0.000 0.992 6 Q HN 0.268 8.550 8.270 0.019 0.000 0.506 7 D N -0.592 119.778 120.400 -0.049 0.000 2.178 7 D HA -0.178 4.397 4.640 -0.109 0.000 0.202 7 D C 0.456 176.690 176.300 -0.111 0.000 0.974 7 D CA 2.090 55.999 54.000 -0.153 0.000 0.841 7 D CB -0.545 40.065 40.800 -0.317 0.000 0.953 7 D HN 0.333 8.593 8.370 -0.060 0.074 0.478 8 W N -4.031 117.274 121.300 0.008 0.000 2.800 8 W HA -0.093 4.571 4.660 0.006 0.000 0.249 8 W C -0.524 176.003 176.519 0.012 0.000 1.294 8 W CA -0.643 56.708 57.345 0.009 0.000 1.402 8 W CB 0.944 30.410 29.460 0.011 0.000 1.126 8 W HN -0.937 7.290 8.180 0.118 0.023 0.652 9 I N -1.880 118.835 120.570 0.241 0.000 2.752 9 I HA -0.483 3.781 4.170 0.158 0.000 0.289 9 I C 0.844 177.043 176.117 0.137 0.000 1.197 9 I CA 1.767 63.162 61.300 0.158 0.000 1.432 9 I CB -1.671 36.389 38.000 0.101 0.000 1.359 9 I HN -0.821 7.324 8.210 0.183 0.175 0.571 10 G N 6.042 114.911 108.800 0.115 0.000 2.179 10 G HA2 -0.253 3.807 3.960 0.076 0.000 0.260 10 G HA3 -0.253 3.756 3.960 0.082 0.000 0.260 10 G C -0.280 174.683 174.900 0.106 0.000 0.977 10 G CA 0.034 45.190 45.100 0.093 0.000 0.641 10 G HN 0.734 8.956 8.290 0.107 0.133 0.533 11 C N -0.876 118.514 119.300 0.149 0.000 2.520 11 C HA 0.129 4.669 4.460 0.135 0.000 0.376 11 C C -1.073 173.936 174.990 0.032 0.000 1.268 11 C CA -2.262 56.840 59.018 0.139 0.000 2.414 11 C CB 2.512 30.440 27.740 0.313 0.000 2.521 11 C HN -0.314 7.959 8.230 0.186 0.069 0.618 12 A N 2.096 124.913 122.820 -0.004 0.000 2.276 12 A HA 0.230 4.537 4.320 -0.023 0.000 0.300 12 A C -1.198 176.321 177.584 -0.109 0.000 1.235 12 A CA -0.828 51.184 52.037 -0.043 0.000 0.867 12 A CB 0.356 19.334 19.000 -0.037 0.000 1.137 12 A HN 0.048 8.208 8.150 0.017 0.000 0.527 13 V N -1.179 118.664 119.914 -0.117 0.000 3.078 13 V HA 0.924 5.117 4.120 -0.205 -0.195 0.311 13 V C -2.185 173.801 176.094 -0.179 0.000 1.138 13 V CA -3.218 58.972 62.300 -0.183 0.000 1.007 13 V CB 3.811 35.497 31.823 -0.229 0.000 1.045 13 V HN -0.064 8.083 8.190 -0.072 0.000 0.432 14 S N 0.405 115.972 115.700 -0.221 0.000 2.503 14 S HA 0.511 4.801 4.470 -0.300 0.000 0.301 14 S C -1.510 172.859 174.600 -0.385 0.000 1.087 14 S CA -2.011 56.021 58.200 -0.280 0.000 1.042 14 S CB 1.863 64.944 63.200 -0.200 0.000 1.043 14 S HN 0.241 8.523 8.310 -0.216 -0.102 0.489 15 I N 4.333 124.514 120.570 -0.648 0.000 2.418 15 I HA 0.392 4.318 4.170 -0.407 0.000 0.287 15 I C -2.142 173.677 176.117 -0.497 0.000 1.008 15 I CA -3.065 57.832 61.300 -0.673 0.000 1.104 15 I CB 1.697 38.942 38.000 -1.258 0.000 1.264 15 I HN 0.505 8.239 8.210 -0.793 0.000 0.438 16 A N 7.574 130.244 122.820 -0.250 0.000 2.260 16 A HA 0.367 4.611 4.320 -0.127 0.000 0.312 16 A C -1.214 176.335 177.584 -0.057 0.000 1.321 16 A CA -1.310 50.648 52.037 -0.131 0.000 0.928 16 A CB 0.706 19.648 19.000 -0.096 0.000 1.158 16 A HN 0.525 8.548 8.150 -0.213 0.000 0.542 17 C N 4.901 124.203 119.300 0.003 0.000 2.325 17 C HA 0.244 4.732 4.460 0.047 0.000 0.370 17 C C 0.337 175.348 174.990 0.035 0.000 1.217 17 C CA -0.524 58.527 59.018 0.055 0.000 2.254 17 C CB 2.775 30.597 27.740 0.137 0.000 2.282 17 C HN -0.041 8.195 8.230 0.011 0.000 0.564 18 D N 1.106 121.526 120.400 0.033 0.000 2.349 18 D HA -0.143 4.505 4.640 0.013 0.000 0.239 18 D C 0.665 176.979 176.300 0.024 0.000 1.315 18 D CA -0.211 53.802 54.000 0.021 0.000 0.937 18 D CB 0.107 40.919 40.800 0.020 0.000 1.133 18 D HN -0.205 8.189 8.370 0.040 0.000 0.489 19 E N -2.033 118.177 120.200 0.016 0.000 2.118 19 E HA -0.337 4.022 4.350 0.015 0.000 0.195 19 E C 1.056 177.668 176.600 0.020 0.000 0.992 19 E CA 2.567 58.976 56.400 0.016 0.000 0.804 19 E CB -0.287 29.419 29.700 0.010 0.000 0.741 19 E HN 0.277 8.644 8.360 0.013 0.000 0.458 20 V N -2.460 117.466 119.914 0.020 0.000 2.719 20 V HA -0.234 3.896 4.120 0.016 0.000 0.252 20 V C 0.360 176.470 176.094 0.028 0.000 1.065 20 V CA 2.012 64.323 62.300 0.019 0.000 1.086 20 V CB -0.272 31.560 31.823 0.015 0.000 0.700 20 V HN -0.192 7.986 8.190 0.019 0.023 0.467 21 L N -3.901 117.347 121.223 0.040 0.000 2.477 21 L HA 0.024 4.392 4.340 0.048 0.000 0.220 21 L C 0.471 177.392 176.870 0.085 0.000 1.106 21 L CA 0.102 54.979 54.840 0.062 0.000 0.851 21 L CB 0.350 42.457 42.059 0.080 0.000 0.994 21 L HN -0.307 8.000 8.230 0.039 -0.054 0.462 22 G N -1.538 107.302 108.800 0.066 0.000 2.564 22 G HA2 -0.370 3.616 3.960 0.044 0.000 0.273 22 G HA3 -0.370 3.631 3.960 0.068 0.000 0.273 22 G C -2.914 172.040 174.900 0.089 0.000 1.242 22 G CA -0.033 45.106 45.100 0.066 0.000 0.951 22 G HN -0.661 7.522 8.290 0.049 0.137 0.564 23 V N 0.574 120.544 119.914 0.092 0.000 2.789 23 V HA 0.628 4.884 4.120 0.010 -0.130 0.311 23 V C -1.161 175.021 176.094 0.146 0.000 1.073 23 V CA -1.107 61.224 62.300 0.052 0.000 0.921 23 V CB 2.702 34.517 31.823 -0.013 0.000 1.009 23 V HN -0.219 8.024 8.190 0.089 0.000 0.426 24 F N 3.165 123.127 119.950 0.020 0.000 2.603 24 F HA 1.070 5.805 4.527 0.064 -0.169 0.317 24 F C -2.544 173.280 175.800 0.039 0.000 1.066 24 F CA -3.213 54.813 58.000 0.043 0.000 0.941 24 F CB 3.741 42.762 39.000 0.035 0.000 1.291 24 F HN 0.151 8.234 8.300 -0.362 0.000 0.472 25 Q N -1.780 118.139 119.800 0.199 0.000 2.389 25 Q HA 0.589 4.962 4.340 -0.123 -0.106 0.277 25 Q C -1.041 175.092 176.000 0.221 0.000 1.082 25 Q CA -1.104 54.736 55.803 0.061 0.000 0.810 25 Q CB 5.056 33.788 28.738 -0.009 0.000 1.374 25 Q HN 0.638 9.125 8.270 0.362 0.000 0.422 26 G N -1.350 107.539 108.800 0.147 0.000 2.466 26 G HA2 0.579 4.633 3.960 0.157 0.000 0.291 26 G HA3 0.579 4.683 3.960 0.241 0.000 0.291 26 G C -3.200 171.757 174.900 0.094 0.000 1.460 26 G CA 0.460 45.662 45.100 0.170 0.000 0.791 26 G HN -0.009 8.313 8.290 0.053 0.000 0.505 27 L N 0.233 121.507 121.223 0.085 0.000 2.326 27 L HA 0.465 5.011 4.340 0.039 -0.182 0.278 27 L C 0.386 177.302 176.870 0.077 0.000 1.092 27 L CA -0.783 54.094 54.840 0.062 0.000 0.810 27 L CB 1.404 43.496 42.059 0.056 0.000 1.153 27 L HN -0.044 8.246 8.230 0.100 0.000 0.439 28 I N 2.138 122.751 120.570 0.071 0.000 2.648 28 I HA -0.270 4.072 4.170 0.089 -0.119 0.284 28 I C 0.197 176.361 176.117 0.079 0.000 1.153 28 I CA 1.963 63.312 61.300 0.081 0.000 1.426 28 I CB -0.009 38.040 38.000 0.083 0.000 1.381 28 I HN 0.323 8.567 8.210 0.056 0.000 0.571 29 K N 8.701 129.143 120.400 0.070 0.000 2.350 29 K HA 0.088 4.443 4.320 0.059 0.000 0.196 29 K C -0.425 176.210 176.600 0.058 0.000 1.084 29 K CA -0.020 56.302 56.287 0.059 0.000 0.967 29 K CB 2.036 34.563 32.500 0.045 0.000 0.950 29 K HN 0.664 8.844 8.250 0.070 0.111 0.512 30 Q N -3.059 116.777 119.800 0.060 0.000 2.435 30 Q HA 0.270 4.648 4.340 0.062 0.000 0.282 30 Q C -2.537 173.503 176.000 0.067 0.000 1.020 30 Q CA -0.855 54.983 55.803 0.058 0.000 0.820 30 Q CB 5.274 34.036 28.738 0.041 0.000 1.436 30 Q HN -0.533 7.774 8.270 0.062 0.000 0.395 31 I N 0.333 120.947 120.570 0.072 0.000 2.619 31 I HA 0.349 4.561 4.170 0.071 0.000 0.292 31 I C -1.186 174.970 176.117 0.065 0.000 1.100 31 I CA -1.043 60.303 61.300 0.078 0.000 1.043 31 I CB 3.354 41.423 38.000 0.114 0.000 1.239 31 I HN 0.215 8.466 8.210 0.068 0.000 0.420 32 S N 4.224 119.957 115.700 0.056 0.000 2.579 32 S HA 0.335 4.833 4.470 0.047 0.000 0.272 32 S C 0.489 175.115 174.600 0.044 0.000 1.141 32 S CA -1.390 56.838 58.200 0.046 0.000 0.843 32 S CB 3.555 66.775 63.200 0.035 0.000 1.122 32 S HN 0.423 8.766 8.310 0.055 0.000 0.468 33 A N 2.360 125.203 122.820 0.039 0.000 2.076 33 A HA -0.224 4.121 4.320 0.042 0.000 0.220 33 A C 1.180 178.783 177.584 0.032 0.000 1.160 33 A CA 2.718 54.777 52.037 0.036 0.000 0.653 33 A CB -0.356 18.662 19.000 0.030 0.000 0.801 33 A HN 0.550 8.721 8.150 0.036 0.000 0.455 34 E N -6.162 114.055 120.200 0.029 0.000 2.276 34 E HA -0.100 4.263 4.350 0.023 0.000 0.193 34 E C -0.463 176.154 176.600 0.028 0.000 0.983 34 E CA 0.511 56.926 56.400 0.024 0.000 0.861 34 E CB 1.214 30.926 29.700 0.019 0.000 0.817 34 E HN 0.081 8.404 8.360 0.029 0.054 0.485 35 E N -5.441 114.778 120.200 0.032 0.000 2.407 35 E HA 0.439 4.915 4.350 0.039 -0.103 0.279 35 E C -2.347 174.282 176.600 0.047 0.000 1.012 35 E CA -1.378 55.043 56.400 0.036 0.000 0.800 35 E CB 3.352 33.066 29.700 0.023 0.000 1.276 35 E HN -0.371 7.902 8.360 0.034 0.108 0.452 36 I N -0.451 120.156 120.570 0.061 0.000 2.441 36 I HA 0.342 4.553 4.170 0.068 0.000 0.295 36 I C -1.079 175.080 176.117 0.069 0.000 0.994 36 I CA -2.103 59.243 61.300 0.076 0.000 1.144 36 I CB 2.094 40.156 38.000 0.104 0.000 1.314 36 I HN 0.250 8.501 8.210 0.068 0.000 0.445 37 T N 7.825 122.416 114.554 0.062 0.000 2.848 37 T HA 0.919 5.493 4.350 0.007 -0.220 0.285 37 T C -0.558 174.176 174.700 0.057 0.000 0.995 37 T CA -0.564 61.558 62.100 0.036 0.000 0.970 37 T CB 1.735 70.617 68.868 0.023 0.000 0.976 37 T HN 0.325 8.605 8.240 0.067 0.000 0.441 38 I N 1.360 121.960 120.570 0.050 0.000 3.239 38 I HA 0.877 5.273 4.170 0.081 -0.177 0.314 38 I C -2.598 173.549 176.117 0.051 0.000 1.126 38 I CA -2.667 58.682 61.300 0.082 0.000 0.973 38 I CB 4.142 42.244 38.000 0.170 0.000 1.252 38 I HN 0.676 8.888 8.210 0.003 0.000 0.463 39 V N -6.595 113.362 119.914 0.071 0.000 3.074 39 V HA 0.540 4.679 4.120 0.032 0.000 0.314 39 V C -0.561 175.590 176.094 0.094 0.000 1.117 39 V CA -2.168 60.167 62.300 0.058 0.000 1.014 39 V CB 3.547 35.401 31.823 0.051 0.000 1.057 39 V HN -0.095 8.149 8.190 0.089 0.000 0.438 40 R N -3.664 116.885 120.500 0.082 0.000 3.084 40 R HA -0.447 4.164 4.340 0.075 -0.227 0.258 40 R C -1.066 175.353 176.300 0.198 0.000 0.914 40 R CA 0.293 56.472 56.100 0.132 0.000 0.646 40 R CB -3.452 26.964 30.300 0.193 0.000 1.330 40 R HN 0.266 8.564 8.270 0.048 0.000 0.465 41 A N -0.773 122.094 122.820 0.078 0.000 2.492 41 A HA -0.102 4.337 4.320 0.198 0.000 0.254 41 A C -1.726 175.901 177.584 0.072 0.000 1.091 41 A CA 0.294 52.391 52.037 0.101 0.000 0.768 41 A CB 0.740 19.721 19.000 -0.031 0.000 1.028 41 A HN -0.030 8.126 8.150 0.010 0.000 0.498 42 F N 4.276 124.283 119.950 0.095 0.000 2.458 42 F HA 0.309 4.867 4.527 0.052 0.000 0.336 42 F C -1.288 174.579 175.800 0.112 0.000 1.114 42 F CA -0.148 57.898 58.000 0.077 0.000 0.987 42 F CB 3.676 42.711 39.000 0.057 0.000 1.130 42 F HN -0.090 8.509 8.300 0.499 0.000 0.458 43 R N 2.087 122.704 120.500 0.195 0.000 2.686 43 R HA 0.677 5.326 4.340 0.224 -0.174 0.283 43 R C -0.289 176.084 176.300 0.121 0.000 0.978 43 R CA -1.240 54.962 56.100 0.170 0.000 0.897 43 R CB 3.761 34.129 30.300 0.113 0.000 1.192 43 R HN 0.586 8.914 8.270 0.096 0.000 0.457 44 N N 7.069 125.832 118.700 0.104 0.000 2.727 44 N HA -0.355 4.420 4.740 0.058 0.000 0.249 44 N C -0.313 175.244 175.510 0.079 0.000 1.048 44 N CA 0.937 54.029 53.050 0.071 0.000 0.714 44 N CB -1.461 37.057 38.487 0.052 0.000 0.959 44 N HN 0.727 9.174 8.380 0.112 0.000 0.544 45 G N -6.891 101.973 108.800 0.106 0.000 2.203 45 G HA2 -0.421 3.612 3.960 0.122 0.000 0.263 45 G HA3 -0.421 3.584 3.960 0.074 0.000 0.263 45 G C -0.963 174.028 174.900 0.151 0.000 1.012 45 G CA 0.750 45.918 45.100 0.113 0.000 0.749 45 G HN 0.295 8.640 8.290 0.118 0.016 0.512 46 V N -0.322 119.693 119.914 0.169 0.000 3.049 46 V HA 0.316 4.542 4.120 0.176 0.000 0.309 46 V C -2.475 173.628 176.094 0.016 0.000 1.148 46 V CA -3.408 58.969 62.300 0.129 0.000 0.990 46 V CB 3.306 35.159 31.823 0.050 0.000 1.039 46 V HN -0.402 7.714 8.190 0.158 0.168 0.430 47 P HA 0.065 3.507 4.420 -1.629 0.000 0.276 47 P C -1.221 175.825 177.300 -0.423 0.000 1.230 47 P CA -0.527 62.096 63.100 -0.796 0.000 0.776 47 P CB 0.370 31.646 31.700 -0.707 0.000 0.888 48 L N 3.797 124.766 121.223 -0.423 0.000 2.417 48 L HA 0.020 4.267 4.340 -0.155 0.000 0.268 48 L C 1.145 177.899 176.870 -0.193 0.000 1.158 48 L CA -0.650 54.059 54.840 -0.219 0.000 0.819 48 L CB 0.321 42.279 42.059 -0.168 0.000 1.112 48 L HN -0.487 7.389 8.230 -0.589 0.000 0.458 49 R N 0.082 120.507 120.500 -0.125 0.000 2.127 49 R HA -0.281 4.000 4.340 -0.099 0.000 0.238 49 R C 1.284 177.530 176.300 -0.091 0.000 1.134 49 R CA 2.329 58.371 56.100 -0.097 0.000 0.975 49 R CB -0.065 30.195 30.300 -0.067 0.000 0.865 49 R HN 0.327 8.535 8.270 -0.104 0.000 0.447 50 K N 0.402 120.748 120.400 -0.090 0.000 2.502 50 K HA 0.050 4.334 4.320 -0.060 0.000 0.244 50 K C 0.135 176.686 176.600 -0.082 0.000 1.249 50 K CA -0.818 55.425 56.287 -0.074 0.000 1.193 50 K CB -1.451 31.009 32.500 -0.066 0.000 1.674 50 K HN -0.042 8.132 8.250 -0.095 0.018 0.302 51 Q N 2.069 121.814 119.800 -0.091 0.000 2.135 51 Q HA -0.377 3.889 4.340 -0.123 0.000 0.204 51 Q C 1.253 177.234 176.000 -0.033 0.000 0.981 51 Q CA 3.434 59.186 55.803 -0.084 0.000 0.856 51 Q CB -0.099 28.593 28.738 -0.077 0.000 0.902 51 Q HN -0.243 7.917 8.270 -0.089 0.056 0.425 52 N N -1.882 116.802 118.700 -0.026 0.000 2.331 52 N HA -0.158 4.583 4.740 0.002 0.000 0.180 52 N C -0.139 175.362 175.510 -0.015 0.000 1.019 52 N CA 0.806 53.849 53.050 -0.011 0.000 0.881 52 N CB -0.026 38.455 38.487 -0.011 0.000 0.972 52 N HN 0.305 8.653 8.380 -0.034 0.012 0.435 53 A N 0.485 123.288 122.820 -0.029 0.000 2.425 53 A HA 0.093 4.396 4.320 -0.028 0.000 0.249 53 A C -1.517 176.044 177.584 -0.037 0.000 1.084 53 A CA -0.275 51.741 52.037 -0.034 0.000 0.781 53 A CB 1.025 19.997 19.000 -0.047 0.000 1.019 53 A HN -0.644 7.326 8.150 -0.038 0.158 0.490 54 E N 1.687 121.865 120.200 -0.036 0.000 2.319 54 E HA 0.207 4.637 4.350 -0.027 -0.096 0.268 54 E C -0.645 175.903 176.600 -0.085 0.000 1.050 54 E CA -1.324 55.052 56.400 -0.041 0.000 0.878 54 E CB 1.200 30.886 29.700 -0.023 0.000 1.066 54 E HN -0.100 8.240 8.360 -0.033 0.000 0.406 55 V N 3.446 123.285 119.914 -0.126 0.000 2.394 55 V HA 0.175 4.159 4.120 -0.226 0.000 0.282 55 V C -1.459 174.509 176.094 -0.209 0.000 1.031 55 V CA -0.326 61.826 62.300 -0.248 0.000 0.881 55 V CB 1.291 32.832 31.823 -0.471 0.000 0.982 55 V HN 0.146 8.281 8.190 -0.092 0.000 0.451 56 V N 7.816 127.627 119.914 -0.173 0.000 2.376 56 V HA 0.522 4.784 4.120 -0.073 -0.186 0.287 56 V C -0.855 175.181 176.094 -0.097 0.000 1.015 56 V CA -1.336 60.904 62.300 -0.100 0.000 0.834 56 V CB 0.836 32.625 31.823 -0.057 0.000 1.001 56 V HN 0.321 8.407 8.190 -0.172 0.000 0.428 57 L N 7.899 129.086 121.223 -0.059 0.000 2.385 57 L HA 0.355 4.675 4.340 -0.033 0.000 0.273 57 L C -1.566 175.327 176.870 0.039 0.000 0.990 57 L CA -1.275 53.556 54.840 -0.014 0.000 0.821 57 L CB 4.092 46.154 42.059 0.005 0.000 1.279 57 L HN 0.296 8.511 8.230 -0.026 0.000 0.412 58 K N 3.237 123.656 120.400 0.030 0.000 2.350 58 K HA 0.130 4.613 4.320 0.031 -0.144 0.279 58 K C 1.587 178.215 176.600 0.046 0.000 1.027 58 K CA -0.029 56.278 56.287 0.033 0.000 0.969 58 K CB 1.048 33.561 32.500 0.021 0.000 0.954 58 K HN 0.490 8.751 8.250 0.019 0.000 0.474 59 C N 4.727 124.053 119.300 0.043 0.000 2.403 59 C HA -0.355 4.134 4.460 0.049 0.000 0.279 59 C C 0.713 175.722 174.990 0.032 0.000 1.269 59 C CA 2.153 61.195 59.018 0.040 0.000 1.774 59 C CB 0.289 28.049 27.740 0.033 0.000 1.993 59 C HN 0.349 8.602 8.230 0.039 0.000 0.496 60 T N -4.229 110.341 114.554 0.027 0.000 2.881 60 T HA -0.264 4.097 4.350 0.018 0.000 0.270 60 T C 0.731 175.445 174.700 0.024 0.000 1.068 60 T CA 2.184 64.297 62.100 0.021 0.000 1.131 60 T CB -0.407 68.472 68.868 0.018 0.000 0.871 60 T HN -0.130 8.105 8.240 0.027 0.021 0.479 61 D N -0.482 119.937 120.400 0.032 0.000 2.271 61 D HA 0.097 4.755 4.640 0.029 0.000 0.206 61 D C -0.375 175.955 176.300 0.049 0.000 0.967 61 D CA 1.328 55.350 54.000 0.037 0.000 0.867 61 D CB 0.819 41.643 40.800 0.039 0.000 0.960 61 D HN -0.330 7.910 8.370 0.035 0.151 0.509 62 I N -0.794 119.810 120.570 0.056 0.000 2.519 62 I HA -0.330 3.879 4.170 0.065 0.000 0.287 62 I C -1.193 174.935 176.117 0.019 0.000 1.047 62 I CA 1.333 62.664 61.300 0.052 0.000 1.381 62 I CB 0.492 38.529 38.000 0.062 0.000 1.417 62 I HN -0.709 7.429 8.210 0.055 0.105 0.540 63 R N 5.094 125.595 120.500 0.003 0.000 2.195 63 R HA 0.104 4.444 4.340 -0.001 0.000 0.197 63 R C 0.022 176.308 176.300 -0.022 0.000 0.990 63 R CA 0.147 56.243 56.100 -0.007 0.000 1.048 63 R CB 2.058 32.353 30.300 -0.008 0.000 0.997 63 R HN 0.320 8.589 8.270 -0.001 0.000 0.502 64 S N -3.025 112.651 115.700 -0.041 0.000 2.552 64 S HA 0.284 4.727 4.470 -0.046 0.000 0.272 64 S C -2.363 172.181 174.600 -0.093 0.000 1.150 64 S CA -0.243 57.923 58.200 -0.057 0.000 0.849 64 S CB 1.478 64.647 63.200 -0.053 0.000 1.113 64 S HN -0.518 7.764 8.310 -0.046 0.000 0.458 65 I N 1.281 121.790 120.570 -0.102 0.000 2.769 65 I HA 0.588 4.796 4.170 -0.181 -0.147 0.298 65 I C -1.465 174.560 176.117 -0.153 0.000 1.128 65 I CA -1.114 60.097 61.300 -0.148 0.000 1.031 65 I CB 4.051 41.966 38.000 -0.141 0.000 1.235 65 I HN 0.223 8.383 8.210 -0.083 0.000 0.423 66 D N 3.285 123.575 120.400 -0.183 0.000 2.863 66 D HA 0.293 4.837 4.640 -0.160 0.000 0.245 66 D C -1.637 174.528 176.300 -0.225 0.000 1.211 66 D CA -0.725 53.171 54.000 -0.175 0.000 0.888 66 D CB 2.668 43.387 40.800 -0.135 0.000 1.483 66 D HN 0.252 8.499 8.370 -0.205 0.000 0.533 67 L N 3.310 124.369 121.223 -0.273 0.000 2.385 67 L HA -0.052 4.065 4.340 -0.373 0.000 0.281 67 L C 0.235 176.991 176.870 -0.190 0.000 1.106 67 L CA 0.845 55.483 54.840 -0.335 0.000 0.856 67 L CB 0.229 41.976 42.059 -0.521 0.000 1.186 67 L HN 0.579 8.656 8.230 -0.255 0.000 0.453 68 I N 5.143 125.619 120.570 -0.156 0.000 2.333 68 I HA -0.175 3.942 4.170 -0.089 0.000 0.246 68 I C 0.552 176.632 176.117 -0.063 0.000 1.106 68 I CA 1.853 63.093 61.300 -0.099 0.000 1.411 68 I CB 0.809 38.751 38.000 -0.098 0.000 1.082 68 I HN 0.602 8.706 8.210 -0.176 0.000 0.420 69 E N -2.033 118.135 120.200 -0.054 0.000 2.460 69 E HA 0.445 4.799 4.350 0.007 0.000 0.249 69 E C -2.225 174.407 176.600 0.053 0.000 0.962 69 E CA -3.295 53.104 56.400 -0.002 0.000 0.787 69 E CB 1.484 31.180 29.700 -0.007 0.000 1.341 69 E HN -0.476 7.836 8.360 -0.081 0.000 0.407 70 P HA -0.018 4.702 4.420 0.501 0.000 0.270 70 P C -1.247 176.178 177.300 0.209 0.000 1.223 70 P CA -0.346 62.940 63.100 0.310 0.000 0.785 70 P CB 0.474 32.378 31.700 0.340 0.000 0.923 71 A N 2.098 125.057 122.820 0.233 0.000 2.520 71 A HA -0.060 4.321 4.320 0.102 0.000 0.235 71 A C -0.210 177.411 177.584 0.062 0.000 1.065 71 A CA 0.435 52.540 52.037 0.114 0.000 0.764 71 A CB 0.181 19.232 19.000 0.085 0.000 1.002 71 A HN 0.143 8.511 8.150 0.363 0.000 0.502 72 K N 1.923 122.345 120.400 0.038 0.000 2.383 72 K HA -0.092 4.241 4.320 0.021 0.000 0.286 72 K C -0.079 176.523 176.600 0.003 0.000 1.051 72 K CA 0.713 57.011 56.287 0.018 0.000 0.974 72 K CB -0.162 32.344 32.500 0.009 0.000 0.968 72 K HN 0.126 8.398 8.250 0.038 0.000 0.475 73 Q N 4.144 123.943 119.800 -0.003 0.000 2.387 73 Q HA -0.076 4.252 4.340 -0.019 0.000 0.208 73 Q C -0.817 175.173 176.000 -0.016 0.000 0.935 73 Q CA 0.462 56.257 55.803 -0.015 0.000 0.891 73 Q CB 0.573 29.300 28.738 -0.019 0.000 1.007 73 Q HN 0.404 8.676 8.270 0.003 0.000 0.548 74 D N -0.822 119.570 120.400 -0.014 0.000 2.348 74 D HA -0.053 4.575 4.640 -0.019 0.000 0.253 74 D C 0.430 176.714 176.300 -0.027 0.000 1.161 74 D CA -0.147 53.842 54.000 -0.018 0.000 0.876 74 D CB 0.245 41.036 40.800 -0.014 0.000 1.160 74 D HN -0.477 7.887 8.370 -0.009 0.000 0.459 75 L N 3.474 124.677 121.223 -0.032 0.000 2.131 75 L HA -0.179 4.134 4.340 -0.046 0.000 0.210 75 L C -0.151 176.676 176.870 -0.072 0.000 1.092 75 L CA 0.473 55.284 54.840 -0.048 0.000 0.759 75 L CB 0.240 42.272 42.059 -0.044 0.000 0.903 75 L HN 0.369 8.583 8.230 -0.028 0.000 0.435 76 D N -2.000 118.364 120.400 -0.060 0.000 3.082 76 D HA -0.336 4.278 4.640 -0.044 0.000 0.234 76 D C 0.232 176.451 176.300 -0.135 0.000 1.159 76 D CA 0.498 54.456 54.000 -0.070 0.000 0.875 76 D CB -0.343 40.421 40.800 -0.060 0.000 0.946 76 D HN -0.732 7.767 8.370 -0.042 -0.154 0.411 77 G N 0.118 108.853 108.800 -0.108 0.000 2.843 77 G HA2 -0.167 3.607 3.960 -0.311 0.000 0.275 77 G HA3 -0.167 3.764 3.960 -0.048 0.000 0.275 77 G C -0.650 174.210 174.900 -0.067 0.000 0.709 77 G CA -0.031 44.979 45.100 -0.150 0.000 2.089 77 G HN 0.456 8.711 8.290 -0.060 0.000 0.571 78 H N -0.078 118.996 119.070 0.006 0.000 2.822 78 H HA -0.390 4.171 4.556 0.008 0.000 0.295 78 H C 0.005 175.337 175.328 0.007 0.000 1.151 78 H CA 1.199 57.251 56.048 0.007 0.000 1.151 78 H CB -2.854 26.911 29.762 0.006 0.000 1.343 78 H HN 0.499 8.437 8.280 -0.497 0.044 0.382 79 T N -1.682 112.911 114.554 0.064 0.000 2.788 79 T HA -0.268 4.113 4.350 0.052 0.000 0.268 79 T C 0.351 175.079 174.700 0.047 0.000 1.044 79 T CA 2.758 64.886 62.100 0.047 0.000 1.139 79 T CB 0.526 69.405 68.868 0.019 0.000 0.867 79 T HN -0.233 8.166 8.240 0.012 -0.152 0.454 80 A N -0.004 122.844 122.820 0.047 0.000 2.387 80 A HA 0.474 4.819 4.320 0.041 0.000 0.298 80 A C -2.981 174.637 177.584 0.057 0.000 1.165 80 A CA -2.404 49.659 52.037 0.044 0.000 0.814 80 A CB 0.301 19.319 19.000 0.030 0.000 1.357 80 A HN -0.672 7.633 8.150 0.041 -0.130 0.443 81 P HA 0.192 4.648 4.420 0.061 0.000 0.269 81 P C -1.618 175.716 177.300 0.056 0.000 1.217 81 P CA -1.016 62.118 63.100 0.056 0.000 0.783 81 P CB -0.598 31.134 31.700 0.053 0.000 0.898 82 P HA 0.037 4.494 4.420 0.063 0.000 0.215 82 P C -1.772 175.550 177.300 0.037 0.000 1.157 82 P CA 0.969 64.102 63.100 0.055 0.000 0.868 82 P CB -1.253 30.480 31.700 0.055 0.000 0.788 83 P HA 0.032 4.463 4.420 0.018 0.000 0.267 83 P C -1.452 175.859 177.300 0.018 0.000 1.200 83 P CA -0.174 62.939 63.100 0.022 0.000 0.772 83 P CB 0.713 32.427 31.700 0.023 0.000 0.855 84 V N 1.053 120.973 119.914 0.010 0.000 2.789 84 V HA 0.249 4.375 4.120 0.010 0.000 0.311 84 V C 0.741 176.835 176.094 0.000 0.000 1.073 84 V CA -1.995 60.309 62.300 0.007 0.000 0.921 84 V CB 3.015 34.841 31.823 0.005 0.000 1.009 84 V HN -0.245 7.949 8.190 0.007 0.000 0.426 85 V N 8.386 128.300 119.914 -0.000 0.000 2.490 85 V HA -0.342 3.774 4.120 -0.008 0.000 0.250 85 V C 0.383 176.471 176.094 -0.009 0.000 1.061 85 V CA 2.622 64.919 62.300 -0.006 0.000 1.064 85 V CB 0.117 31.938 31.823 -0.004 0.000 0.670 85 V HN 0.351 8.542 8.190 0.003 0.000 0.461 86 N N -2.690 116.005 118.700 -0.008 0.000 2.149 86 N HA -0.224 4.508 4.740 -0.012 0.000 0.188 86 N C -0.025 175.475 175.510 -0.017 0.000 1.019 86 N CA 1.367 54.410 53.050 -0.011 0.000 0.857 86 N CB -0.093 38.390 38.487 -0.007 0.000 0.997 86 N HN -0.219 8.138 8.380 -0.004 0.021 0.426 87 K N 1.684 122.074 120.400 -0.016 0.000 2.414 87 K HA -0.065 4.240 4.320 -0.026 0.000 0.272 87 K C -2.056 174.530 176.600 -0.024 0.000 0.993 87 K CA -0.927 55.347 56.287 -0.021 0.000 0.964 87 K CB 0.201 32.691 32.500 -0.016 0.000 0.925 87 K HN -0.732 7.494 8.250 -0.011 0.017 0.487 88 P HA -0.064 4.339 4.420 -0.030 0.000 0.266 88 P C -1.082 176.203 177.300 -0.026 0.000 1.195 88 P CA -0.172 62.910 63.100 -0.030 0.000 0.768 88 P CB 0.474 32.153 31.700 -0.036 0.000 0.838 89 T N 0.551 115.090 114.554 -0.025 0.000 2.912 89 T HA 0.268 4.604 4.350 -0.023 0.000 0.326 89 T C -0.591 174.095 174.700 -0.024 0.000 1.080 89 T CA -3.321 58.764 62.100 -0.024 0.000 1.000 89 T CB -0.332 68.520 68.868 -0.026 0.000 1.008 89 T HN -0.196 8.028 8.240 -0.026 0.000 0.473 90 P HA -0.018 4.390 4.420 -0.020 0.000 0.214 90 P C -0.939 176.348 177.300 -0.021 0.000 1.162 90 P CA 0.367 63.455 63.100 -0.020 0.000 0.874 90 P CB 0.393 32.084 31.700 -0.016 0.000 0.784 91 V N -1.899 118.001 119.914 -0.023 0.000 2.841 91 V HA 0.091 4.194 4.120 -0.028 0.000 0.310 91 V C -1.447 174.626 176.094 -0.036 0.000 1.090 91 V CA -1.065 61.219 62.300 -0.027 0.000 0.930 91 V CB 1.629 33.438 31.823 -0.022 0.000 1.014 91 V HN -0.609 7.568 8.190 -0.022 0.000 0.425 92 K N 5.432 125.804 120.400 -0.046 0.000 2.205 92 K HA 0.114 4.396 4.320 -0.062 0.000 0.279 92 K C -0.991 175.563 176.600 -0.076 0.000 1.027 92 K CA -0.517 55.731 56.287 -0.065 0.000 0.932 92 K CB 0.597 33.053 32.500 -0.074 0.000 1.032 92 K HN 0.155 8.378 8.250 -0.044 0.000 0.466 93 L N 6.696 127.864 121.223 -0.091 0.000 2.283 93 L HA 0.243 4.545 4.340 -0.064 0.000 0.287 93 L C -1.286 175.489 176.870 -0.159 0.000 1.073 93 L CA -2.227 52.556 54.840 -0.095 0.000 0.822 93 L CB 0.035 42.044 42.059 -0.083 0.000 1.186 93 L HN 0.328 8.503 8.230 -0.092 0.000 0.436 94 P HA -0.004 4.214 4.420 -0.338 0.000 0.269 94 P C -1.048 176.133 177.300 -0.198 0.000 1.209 94 P CA -0.287 62.670 63.100 -0.238 0.000 0.776 94 P CB 0.461 32.083 31.700 -0.130 0.000 0.876 95 H N -1.570 117.357 119.070 -0.239 0.000 1.848 95 H HA -0.333 4.077 4.556 -0.243 0.000 0.165 95 H C -0.535 174.551 175.328 -0.403 0.000 1.506 95 H CA 0.578 56.481 56.048 -0.240 0.000 1.728 95 H CB -0.238 29.503 29.762 -0.036 0.000 2.014 95 H HN 0.010 7.849 8.280 -0.735 0.000 0.908 96 F N -0.021 120.017 119.950 0.147 0.000 2.443 96 F HA 0.088 4.648 4.527 0.055 0.000 0.335 96 F C 0.760 176.595 175.800 0.058 0.000 1.104 96 F CA -0.557 57.486 58.000 0.072 0.000 1.013 96 F CB 1.096 40.127 39.000 0.052 0.000 1.136 96 F HN -0.119 8.473 8.300 0.488 0.000 0.470 97 S N 3.520 119.338 115.700 0.197 0.000 2.576 97 S HA -0.046 4.481 4.470 0.095 0.000 0.272 97 S C 0.523 175.192 174.600 0.114 0.000 1.352 97 S CA 0.236 58.508 58.200 0.119 0.000 1.021 97 S CB 0.788 64.038 63.200 0.084 0.000 0.887 97 S HN 0.121 8.539 8.310 0.181 0.000 0.542 98 N N 0.898 119.641 118.700 0.072 0.000 2.205 98 N HA -0.192 4.579 4.740 0.053 0.000 0.186 98 N C -0.703 174.834 175.510 0.045 0.000 1.015 98 N CA 1.566 54.647 53.050 0.051 0.000 0.862 98 N CB 0.124 38.631 38.487 0.032 0.000 0.986 98 N HN 0.213 8.629 8.380 0.059 0.000 0.429 99 I N -1.022 119.575 120.570 0.046 0.000 2.433 99 I HA 0.091 4.278 4.170 0.029 0.000 0.292 99 I C -1.022 175.124 176.117 0.049 0.000 1.001 99 I CA -1.600 59.722 61.300 0.037 0.000 1.119 99 I CB 0.887 38.903 38.000 0.027 0.000 1.289 99 I HN -0.591 7.633 8.210 0.049 0.016 0.438 100 L N 5.276 126.525 121.223 0.044 0.000 2.295 100 L HA 0.225 4.611 4.340 0.075 0.000 0.285 100 L C 0.038 176.931 176.870 0.038 0.000 1.035 100 L CA 0.066 54.938 54.840 0.054 0.000 0.806 100 L CB 0.966 43.054 42.059 0.048 0.000 1.214 100 L HN 0.209 8.457 8.230 0.031 0.000 0.426 101 G N 0.000 108.824 108.800 0.041 0.000 5.446 101 G HA2 0.000 nan 3.960 nan 0.000 0.244 101 G HA3 0.000 3.974 3.960 0.024 0.000 0.244 101 G CA 0.000 45.118 45.100 0.029 0.000 0.502 101 G HN 0.000 8.320 8.290 0.051 0.000 0.925