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 2eu0_1_A DATA FIRST_RESID 4 DATA SEQUENCE NNLETYEWYN KSISRDKAEK LLLDTGKEGA FMVRDSRTPG TYTVSVFTKA DATA SEQUENCE IISENPCIKH YHIKETNDSP KRYYVAEKYV FDSIPLLIQY HQYNGGGLVT DATA SEQUENCE RLRYPVCG 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 4 N HA 0.000 4.843 4.740 0.172 0.000 0.220 4 N C 0.000 175.564 175.510 0.091 0.000 1.280 4 N CA 0.000 53.117 53.050 0.111 0.000 0.885 4 N CB 0.000 38.554 38.487 0.111 0.000 1.341 5 N N 0.455 119.208 118.700 0.088 0.000 2.249 5 N HA -0.448 4.227 4.740 -0.108 0.000 0.201 5 N C 1.312 176.919 175.510 0.161 0.000 0.970 5 N CA 3.538 56.626 53.050 0.063 0.000 0.925 5 N CB -0.092 38.524 38.487 0.215 0.000 1.046 5 N HN 0.259 8.696 8.380 0.096 0.000 0.526 6 L N -0.500 120.867 121.223 0.241 0.000 1.994 6 L HA -0.267 4.152 4.340 0.132 0.000 0.208 6 L C 1.509 178.486 176.870 0.177 0.000 1.071 6 L CA 2.821 57.735 54.840 0.122 0.000 0.745 6 L CB 0.091 41.928 42.059 -0.370 0.000 0.892 6 L HN -0.243 8.075 8.230 0.206 0.036 0.431 7 E N -4.786 115.561 120.200 0.245 0.000 2.401 7 E HA -0.229 3.945 4.350 -0.293 0.000 0.199 7 E C 0.609 177.082 176.600 -0.212 0.000 1.023 7 E CA 2.202 58.490 56.400 -0.186 0.000 0.859 7 E CB -0.424 29.026 29.700 -0.417 0.000 0.780 7 E HN 0.627 9.037 8.360 0.245 0.096 0.523 8 T N -2.160 112.248 114.554 -0.244 0.000 3.081 8 T HA 0.016 4.207 4.350 -0.265 0.000 0.250 8 T C 0.265 174.666 174.700 -0.500 0.000 1.100 8 T CA 0.237 62.126 62.100 -0.351 0.000 1.038 8 T CB 0.625 69.270 68.868 -0.371 0.000 0.962 8 T HN -0.745 7.187 8.240 -0.183 0.198 0.516 9 Y N 0.156 120.121 120.300 -0.558 0.000 2.298 9 Y HA -0.031 4.242 4.550 -0.460 0.000 0.329 9 Y C 0.508 175.980 175.900 -0.714 0.000 1.293 9 Y CA -0.826 56.771 58.100 -0.838 0.000 1.388 9 Y CB 1.075 38.318 38.460 -2.028 0.000 1.309 9 Y HN -0.531 7.325 8.280 -0.411 0.178 0.544 10 E N 2.008 122.040 120.200 -0.279 0.000 2.322 10 E HA -0.099 4.198 4.350 -0.089 0.000 0.195 10 E C -0.622 176.071 176.600 0.155 0.000 1.198 10 E CA 1.289 57.668 56.400 -0.035 0.000 1.132 10 E CB -1.897 27.843 29.700 0.066 0.000 1.213 10 E HN 0.517 8.837 8.360 -0.066 0.000 0.450 11 W N -6.938 114.479 121.300 0.195 0.000 1.686 11 W HA 0.242 5.170 4.660 0.152 -0.177 0.209 11 W C -1.395 175.238 176.519 0.189 0.000 0.828 11 W CA -1.829 55.640 57.345 0.206 0.000 0.960 11 W CB 0.516 30.191 29.460 0.358 0.000 0.883 11 W HN -0.778 6.892 8.180 -0.619 0.138 0.533 12 Y N 5.650 125.881 120.300 -0.116 0.000 2.486 12 Y HA 0.263 5.088 4.550 0.055 -0.242 0.348 12 Y C -1.281 174.600 175.900 -0.033 0.000 1.000 12 Y CA -1.081 56.970 58.100 -0.082 0.000 1.253 12 Y CB -1.216 37.089 38.460 -0.257 0.000 1.140 12 Y HN -0.901 7.257 8.280 -0.204 0.000 0.526 13 N N 8.640 127.657 118.700 0.529 0.000 2.456 13 N HA 0.054 4.859 4.740 0.107 0.000 0.288 13 N C -0.410 175.222 175.510 0.203 0.000 1.059 13 N CA -0.610 52.584 53.050 0.240 0.000 0.946 13 N CB 2.350 40.947 38.487 0.183 0.000 1.150 13 N HN -0.333 8.283 8.380 0.571 0.107 0.479 14 K N 3.657 124.057 120.400 -0.000 0.000 2.352 14 K HA -0.257 3.946 4.320 -0.194 0.000 0.258 14 K C 0.909 177.563 176.600 0.091 0.000 1.123 14 K CA 1.610 57.871 56.287 -0.045 0.000 0.779 14 K CB 0.134 32.604 32.500 -0.050 0.000 1.020 14 K HN 0.415 8.650 8.250 -0.024 0.000 0.522 15 S N -1.951 113.785 115.700 0.060 0.000 2.653 15 S HA -0.210 4.341 4.470 0.135 0.000 0.233 15 S C 0.040 174.681 174.600 0.068 0.000 0.970 15 S CA 0.857 59.108 58.200 0.084 0.000 0.947 15 S CB -0.046 63.184 63.200 0.050 0.000 0.771 15 S HN 0.082 8.402 8.310 0.017 0.000 0.538 16 I N -2.330 118.278 120.570 0.064 0.000 2.460 16 I HA -0.007 4.179 4.170 0.027 0.000 0.297 16 I C -0.388 175.752 176.117 0.039 0.000 1.139 16 I CA -0.513 60.812 61.300 0.042 0.000 1.340 16 I CB -1.752 36.271 38.000 0.038 0.000 1.444 16 I HN -0.534 7.576 8.210 0.069 0.142 0.557 17 S N 6.584 122.291 115.700 0.012 0.000 2.527 17 S HA -0.264 4.198 4.470 -0.014 0.000 0.274 17 S C 1.457 176.021 174.600 -0.060 0.000 1.349 17 S CA 1.457 59.641 58.200 -0.026 0.000 1.011 17 S CB 1.539 64.710 63.200 -0.047 0.000 0.837 17 S HN -0.317 8.000 8.310 0.011 0.000 0.524 18 R N 3.571 123.983 120.500 -0.147 0.000 2.200 18 R HA -0.286 3.952 4.340 -0.129 0.024 0.234 18 R C 1.306 177.471 176.300 -0.225 0.000 1.127 18 R CA 3.107 59.056 56.100 -0.252 0.000 0.989 18 R CB -0.616 29.312 30.300 -0.621 0.000 0.869 18 R HN 0.464 8.638 8.270 -0.161 0.000 0.459 19 D N -0.119 120.177 120.400 -0.174 0.000 2.123 19 D HA -0.275 4.316 4.640 -0.081 0.000 0.196 19 D C 1.986 178.270 176.300 -0.027 0.000 0.992 19 D CA 4.016 57.966 54.000 -0.084 0.000 0.833 19 D CB -0.821 39.947 40.800 -0.053 0.000 0.954 19 D HN 0.557 8.785 8.370 -0.168 0.042 0.455 20 K N 0.210 120.598 120.400 -0.021 0.000 2.076 20 K HA -0.159 4.168 4.320 0.010 0.000 0.204 20 K C 1.912 178.524 176.600 0.020 0.000 1.051 20 K CA 2.742 59.032 56.287 0.005 0.000 0.949 20 K CB -0.045 32.459 32.500 0.007 0.000 0.726 20 K HN -0.401 7.727 8.250 -0.035 0.101 0.443 21 A N 0.433 123.262 122.820 0.016 0.000 1.877 21 A HA -0.216 4.137 4.320 0.055 0.000 0.216 21 A C 2.561 180.184 177.584 0.065 0.000 1.186 21 A CA 3.055 55.119 52.037 0.044 0.000 0.620 21 A CB -0.902 18.125 19.000 0.045 0.000 0.822 21 A HN -0.068 8.011 8.150 -0.007 0.067 0.443 22 E N -1.390 118.843 120.200 0.054 0.000 2.047 22 E HA -0.330 4.120 4.350 0.168 0.000 0.191 22 E C 2.565 179.230 176.600 0.108 0.000 0.987 22 E CA 2.972 59.443 56.400 0.117 0.000 0.799 22 E CB -0.545 29.234 29.700 0.132 0.000 0.752 22 E HN 0.756 8.965 8.360 -0.002 0.149 0.449 23 K N 0.585 121.025 120.400 0.067 0.000 2.009 23 K HA -0.297 4.065 4.320 0.071 0.000 0.210 23 K C 2.552 179.185 176.600 0.055 0.000 1.049 23 K CA 3.115 59.438 56.287 0.059 0.000 0.929 23 K CB -0.203 32.319 32.500 0.036 0.000 0.714 23 K HN 0.264 8.401 8.250 0.043 0.139 0.440 24 L N -1.616 119.634 121.223 0.045 0.000 2.027 24 L HA -0.123 4.232 4.340 0.026 0.000 0.206 24 L C 1.858 178.748 176.870 0.034 0.000 1.074 24 L CA 3.082 57.943 54.840 0.034 0.000 0.745 24 L CB 0.143 42.220 42.059 0.030 0.000 0.898 24 L HN 0.322 8.436 8.230 0.042 0.141 0.433 25 L N -2.696 118.562 121.223 0.058 0.000 2.044 25 L HA -0.156 4.193 4.340 0.015 0.000 0.205 25 L C 1.950 178.846 176.870 0.044 0.000 1.075 25 L CA 3.250 58.122 54.840 0.053 0.000 0.747 25 L CB -0.764 41.360 42.059 0.108 0.000 0.903 25 L HN 0.222 8.354 8.230 0.070 0.141 0.435 26 L N -2.192 119.134 121.223 0.172 0.000 2.127 26 L HA -0.330 4.429 4.340 0.698 0.000 0.211 26 L C 1.741 178.701 176.870 0.151 0.000 1.089 26 L CA 2.865 57.899 54.840 0.323 0.000 0.757 26 L CB -1.652 40.579 42.059 0.287 0.000 0.899 26 L HN 0.546 8.731 8.230 0.165 0.144 0.434 27 D N -2.633 117.803 120.400 0.061 0.000 2.178 27 D HA -0.196 4.473 4.640 0.048 0.000 0.202 27 D C 2.066 178.334 176.300 -0.053 0.000 0.974 27 D CA 2.441 56.453 54.000 0.020 0.000 0.841 27 D CB 0.021 40.832 40.800 0.017 0.000 0.953 27 D HN -0.430 7.954 8.370 0.064 0.024 0.478 28 T N -1.283 113.201 114.554 -0.117 0.000 2.867 28 T HA -0.199 4.076 4.350 -0.124 0.000 0.268 28 T C 0.877 175.373 174.700 -0.341 0.000 1.057 28 T CA 1.904 63.893 62.100 -0.184 0.000 1.136 28 T CB 0.542 69.314 68.868 -0.161 0.000 0.874 28 T HN -0.617 7.444 8.240 -0.089 0.126 0.466 29 G N 1.484 109.901 108.800 -0.639 0.000 2.351 29 G HA2 -0.418 2.251 3.960 -2.152 0.000 0.297 29 G HA3 -0.418 3.297 3.960 -0.409 0.000 0.297 29 G C -1.067 173.184 174.900 -1.082 0.000 1.054 29 G CA 0.699 45.157 45.100 -1.070 0.000 1.123 29 G HN -0.559 7.267 8.290 -0.575 0.119 0.512 30 K N 0.153 119.755 120.400 -1.331 0.000 2.253 30 K HA 0.063 4.108 4.320 -0.458 0.000 0.277 30 K C -0.873 175.632 176.600 -0.158 0.000 1.053 30 K CA -1.222 54.718 56.287 -0.578 0.000 0.892 30 K CB 1.482 33.787 32.500 -0.325 0.000 1.102 30 K HN -0.396 6.825 8.250 -1.715 0.000 0.469 31 E N 6.264 126.492 120.200 0.046 0.000 2.694 31 E HA -0.288 4.428 4.350 0.462 -0.089 0.250 31 E C 0.599 177.337 176.600 0.230 0.000 0.963 31 E CA 1.719 58.267 56.400 0.246 0.000 0.949 31 E CB 0.441 30.208 29.700 0.113 0.000 0.911 31 E HN 0.607 8.921 8.360 -0.076 0.000 0.500 32 G N 3.662 112.650 108.800 0.313 0.000 2.341 32 G HA2 -0.413 3.709 3.960 0.273 0.000 0.292 32 G HA3 -0.413 3.675 3.960 0.214 0.000 0.292 32 G C -1.022 173.977 174.900 0.166 0.000 1.021 32 G CA 0.344 45.596 45.100 0.252 0.000 0.905 32 G HN 0.554 9.020 8.290 0.364 0.042 0.508 33 A N 0.556 123.516 122.820 0.233 0.000 2.396 33 A HA 0.809 5.239 4.320 -0.081 -0.159 0.279 33 A C -0.951 176.684 177.584 0.085 0.000 1.165 33 A CA -1.030 51.048 52.037 0.069 0.000 0.824 33 A CB 0.867 19.911 19.000 0.074 0.000 1.100 33 A HN 0.334 8.655 8.150 0.458 0.104 0.516 34 F N 0.463 120.484 119.950 0.120 0.000 2.598 34 F HA 1.189 6.011 4.527 0.026 -0.279 0.327 34 F C -1.545 174.305 175.800 0.084 0.000 1.057 34 F CA -3.662 54.353 58.000 0.025 0.000 0.957 34 F CB 3.808 42.736 39.000 -0.119 0.000 1.278 34 F HN 1.283 8.865 8.300 -0.947 0.150 0.484 35 M N -4.771 115.062 119.600 0.388 0.000 2.682 35 M HA 0.362 5.206 4.480 0.617 0.006 0.272 35 M C -2.242 174.200 176.300 0.236 0.000 1.232 35 M CA -0.769 54.760 55.300 0.382 0.000 0.849 35 M CB 4.345 37.092 32.600 0.245 0.000 1.695 35 M HN 0.884 9.264 8.290 0.233 0.050 0.481 36 V N -5.101 114.976 119.914 0.271 0.000 2.612 36 V HA 0.889 5.209 4.120 0.009 -0.195 0.301 36 V C -1.808 174.195 176.094 -0.151 0.000 1.059 36 V CA -1.350 60.974 62.300 0.041 0.000 0.886 36 V CB 3.760 35.623 31.823 0.066 0.000 1.007 36 V HN 1.190 9.529 8.190 0.365 0.070 0.426 37 R N 5.699 126.198 120.500 -0.002 0.000 2.854 37 R HA 0.612 5.317 4.340 0.438 -0.102 0.271 37 R C -2.162 174.290 176.300 0.252 0.000 0.996 37 R CA -2.849 53.372 56.100 0.202 0.000 0.961 37 R CB 4.905 35.353 30.300 0.247 0.000 1.182 37 R HN 1.316 9.491 8.270 0.046 0.123 0.479 38 D N 3.613 124.266 120.400 0.422 0.000 2.325 38 D HA 0.095 4.901 4.640 0.276 0.000 0.251 38 D C -0.507 175.916 176.300 0.206 0.000 1.196 38 D CA 1.038 55.234 54.000 0.327 0.000 0.866 38 D CB 0.960 41.977 40.800 0.361 0.000 1.101 38 D HN -0.002 8.734 8.370 0.609 0.000 0.476 39 S N 5.710 121.542 115.700 0.221 0.000 2.579 39 S HA -0.102 4.383 4.470 0.025 0.000 0.275 39 S C 0.484 175.111 174.600 0.046 0.000 1.345 39 S CA 0.227 58.473 58.200 0.077 0.000 1.031 39 S CB 0.986 64.118 63.200 -0.113 0.000 0.892 39 S HN -0.602 7.938 8.310 0.384 0.000 0.529 40 R N 2.244 122.745 120.500 0.002 0.000 2.244 40 R HA -0.198 4.152 4.340 0.016 0.000 0.252 40 R C 0.893 177.198 176.300 0.007 0.000 1.177 40 R CA 1.916 58.019 56.100 0.004 0.000 1.004 40 R CB -0.614 29.679 30.300 -0.012 0.000 0.873 40 R HN 0.498 8.754 8.270 -0.024 0.000 0.469 41 T N 1.260 115.822 114.554 0.012 0.000 3.273 41 T HA 0.278 4.632 4.350 0.006 0.000 0.242 41 T C -1.831 172.880 174.700 0.018 0.000 1.228 41 T CA -2.771 59.340 62.100 0.018 0.000 1.173 41 T CB -0.108 68.776 68.868 0.027 0.000 1.134 41 T HN -0.680 7.492 8.240 0.007 0.072 0.635 42 P HA -0.182 4.473 4.420 -0.068 -0.277 0.131 42 P C -0.914 176.317 177.300 -0.115 0.000 1.013 42 P CA 0.678 63.746 63.100 -0.053 0.000 1.080 42 P CB -1.248 30.438 31.700 -0.024 0.000 1.587 43 G N -0.335 108.378 108.800 -0.145 0.000 2.633 43 G HA2 0.151 4.001 3.960 -0.183 0.000 0.198 43 G HA3 0.151 4.030 3.960 -0.118 0.010 0.198 43 G C -1.121 173.572 174.900 -0.344 0.000 1.198 43 G CA 0.355 45.342 45.100 -0.189 0.000 0.685 43 G HN 0.538 8.737 8.290 -0.097 0.033 0.868 44 T N 0.511 114.814 114.554 -0.419 0.000 2.916 44 T HA 0.344 4.452 4.350 -0.636 -0.139 0.292 44 T C -2.029 172.178 174.700 -0.822 0.000 1.055 44 T CA -2.052 59.619 62.100 -0.715 0.000 1.009 44 T CB 1.827 70.167 68.868 -0.880 0.000 1.118 44 T HN -0.892 7.205 8.240 -0.239 0.000 0.497 45 Y N 1.353 121.340 120.300 -0.521 0.000 2.320 45 Y HA 0.248 4.781 4.550 -0.180 -0.091 0.334 45 Y C -0.598 175.191 175.900 -0.184 0.000 1.055 45 Y CA -0.898 57.026 58.100 -0.293 0.000 1.143 45 Y CB 1.528 39.846 38.460 -0.237 0.000 1.193 45 Y HN 0.236 8.255 8.280 -0.435 0.000 0.477 46 T N 5.866 120.593 114.554 0.289 0.000 2.733 46 T HA 0.232 4.952 4.350 0.376 -0.144 0.294 46 T C -1.288 173.445 174.700 0.055 0.000 0.956 46 T CA -0.320 61.969 62.100 0.315 0.000 0.987 46 T CB 0.171 69.212 68.868 0.288 0.000 0.920 46 T HN 1.377 9.670 8.240 0.294 0.124 0.470 47 V N 10.566 130.424 119.914 -0.095 0.000 2.364 47 V HA 0.589 4.765 4.120 -0.131 -0.135 0.272 47 V C -0.704 175.183 176.094 -0.344 0.000 1.036 47 V CA -1.140 60.989 62.300 -0.285 0.000 0.880 47 V CB 1.009 32.485 31.823 -0.579 0.000 0.991 47 V HN 1.445 9.450 8.190 -0.081 0.136 0.460 48 S N 9.610 125.247 115.700 -0.104 0.000 2.411 48 S HA 0.239 4.780 4.470 0.079 -0.023 0.294 48 S C -0.856 173.770 174.600 0.043 0.000 1.115 48 S CA -1.136 57.073 58.200 0.015 0.000 1.071 48 S CB 0.110 63.355 63.200 0.075 0.000 0.967 48 S HN 1.080 9.217 8.310 -0.018 0.162 0.488 49 V N 4.305 124.236 119.914 0.027 0.000 2.769 49 V HA 0.799 5.290 4.120 0.257 -0.217 0.312 49 V C -1.545 174.705 176.094 0.260 0.000 1.061 49 V CA -2.183 60.225 62.300 0.180 0.000 0.931 49 V CB 2.792 34.738 31.823 0.205 0.000 1.010 49 V HN 1.150 9.191 8.190 -0.010 0.143 0.433 50 F N 6.053 126.072 119.950 0.116 0.000 2.507 50 F HA 0.526 5.106 4.527 0.088 0.000 0.328 50 F C -2.167 173.680 175.800 0.079 0.000 1.136 50 F CA -2.387 55.665 58.000 0.087 0.000 0.930 50 F CB 3.203 42.243 39.000 0.067 0.000 1.166 50 F HN 1.055 9.508 8.300 0.378 0.074 0.436 51 T N 8.591 122.958 114.554 -0.311 0.000 2.867 51 T HA 0.283 4.783 4.350 0.103 -0.089 0.282 51 T C -1.514 172.986 174.700 -0.334 0.000 1.000 51 T CA -2.035 59.974 62.100 -0.152 0.000 1.042 51 T CB 2.007 70.807 68.868 -0.113 0.000 0.973 51 T HN 0.699 8.563 8.240 -0.547 0.047 0.465 52 K N 6.880 127.315 120.400 0.057 0.000 2.310 52 K HA 0.142 4.590 4.320 0.212 0.000 0.290 52 K C -1.770 174.835 176.600 0.009 0.000 1.077 52 K CA -0.591 55.774 56.287 0.130 0.000 0.922 52 K CB 0.002 32.618 32.500 0.193 0.000 1.057 52 K HN 0.179 8.504 8.250 0.125 0.000 0.479 53 A N 4.751 127.552 122.820 -0.032 0.000 2.324 53 A HA 0.237 4.540 4.320 -0.027 0.000 0.330 53 A C -0.892 176.693 177.584 0.002 0.000 1.165 53 A CA -0.876 51.142 52.037 -0.032 0.000 0.813 53 A CB 1.856 20.814 19.000 -0.069 0.000 1.197 53 A HN 0.215 8.339 8.150 -0.043 0.000 0.484 54 I N 1.225 121.796 120.570 0.002 0.000 2.400 54 I HA -0.217 3.962 4.170 0.016 0.000 0.248 54 I C 0.141 176.261 176.117 0.005 0.000 1.109 54 I CA 0.431 61.736 61.300 0.008 0.000 1.425 54 I CB 0.469 38.473 38.000 0.006 0.000 1.094 54 I HN 0.289 8.496 8.210 -0.005 0.000 0.425 55 I N -0.530 120.039 120.570 -0.003 0.000 3.423 55 I HA -0.263 3.906 4.170 -0.002 0.000 0.296 55 I C 0.229 176.347 176.117 0.002 0.000 1.253 55 I CA -0.043 61.255 61.300 -0.003 0.000 1.374 55 I CB 0.821 38.815 38.000 -0.010 0.000 1.317 55 I HN -0.594 7.612 8.210 -0.007 0.000 0.588 56 S N 1.915 117.616 115.700 0.002 0.000 2.446 56 S HA -0.098 4.377 4.470 0.009 0.000 0.225 56 S C 0.484 175.088 174.600 0.006 0.000 1.016 56 S CA 1.723 59.926 58.200 0.006 0.000 0.943 56 S CB 0.338 63.541 63.200 0.005 0.000 0.786 56 S HN 0.111 8.421 8.310 -0.000 0.000 0.508 57 E N -0.167 120.033 120.200 0.001 0.000 2.333 57 E HA -0.155 4.197 4.350 0.003 0.000 0.198 57 E C -1.137 175.465 176.600 0.003 0.000 1.007 57 E CA 0.760 57.160 56.400 -0.000 0.000 0.845 57 E CB -0.167 29.528 29.700 -0.008 0.000 0.766 57 E HN -0.105 8.226 8.360 -0.003 0.027 0.507 58 N N -5.412 113.290 118.700 0.004 0.000 6.179 58 N HA -0.214 4.545 4.740 0.032 0.000 0.408 58 N C -2.788 172.709 175.510 -0.022 0.000 1.325 58 N CA -0.046 53.014 53.050 0.016 0.000 2.027 58 N CB -1.278 37.230 38.487 0.035 0.000 0.695 58 N HN -0.741 7.578 8.380 0.003 0.063 0.489 59 P HA -0.053 4.386 4.420 -0.148 -0.108 0.269 59 P C -1.201 175.887 177.300 -0.353 0.000 1.217 59 P CA 0.041 63.026 63.100 -0.192 0.000 0.783 59 P CB 0.667 32.272 31.700 -0.158 0.000 0.898 60 C N 0.214 119.252 119.300 -0.436 0.000 2.271 60 C HA 0.168 4.468 4.460 -0.266 0.000 0.323 60 C C -0.934 173.779 174.990 -0.462 0.000 1.245 60 C CA -0.711 58.101 59.018 -0.342 0.000 1.548 60 C CB 2.297 29.925 27.740 -0.186 0.000 2.214 60 C HN 0.011 7.995 8.230 -0.410 0.000 0.477 61 I N 4.899 125.243 120.570 -0.377 0.000 2.441 61 I HA 0.201 4.356 4.170 -0.213 -0.113 0.295 61 I C -2.140 173.963 176.117 -0.023 0.000 0.994 61 I CA -1.181 60.003 61.300 -0.193 0.000 1.144 61 I CB 1.816 39.831 38.000 0.026 0.000 1.314 61 I HN 0.373 8.419 8.210 -0.273 0.000 0.445 62 K N 5.928 126.356 120.400 0.046 0.000 2.512 62 K HA 0.473 4.716 4.320 -0.127 0.000 0.263 62 K C -2.077 174.556 176.600 0.056 0.000 0.966 62 K CA -1.822 54.458 56.287 -0.011 0.000 0.851 62 K CB 3.608 36.099 32.500 -0.015 0.000 1.395 62 K HN 0.855 9.052 8.250 0.097 0.110 0.440 63 H N -2.440 116.677 119.070 0.079 0.000 2.731 63 H HA 0.952 5.405 4.556 -0.465 -0.176 0.368 63 H C -1.334 174.041 175.328 0.078 0.000 1.168 63 H CA -2.040 53.931 56.048 -0.129 0.000 1.181 63 H CB 2.862 32.580 29.762 -0.074 0.000 1.743 63 H HN 0.058 7.804 8.280 -0.889 0.000 0.547 64 Y N -3.454 116.885 120.300 0.064 0.000 2.433 64 Y HA 0.299 4.861 4.550 0.019 0.000 0.337 64 Y C -1.616 174.327 175.900 0.071 0.000 1.026 64 Y CA -2.398 55.702 58.100 0.001 0.000 1.037 64 Y CB 1.919 40.297 38.460 -0.136 0.000 1.245 64 Y HN 1.074 8.873 8.280 -0.572 0.138 0.443 65 H N 5.687 124.805 119.070 0.080 0.000 2.800 65 H HA 0.148 4.849 4.556 0.003 -0.144 0.291 65 H C -0.457 174.852 175.328 -0.031 0.000 1.076 65 H CA -0.454 55.599 56.048 0.008 0.000 1.452 65 H CB 0.902 30.658 29.762 -0.010 0.000 1.461 65 H HN 0.507 8.957 8.280 0.282 0.000 0.488 66 I N 9.290 129.751 120.570 -0.181 0.000 2.664 66 I HA -0.223 3.916 4.170 -0.051 0.000 0.284 66 I C -0.512 175.404 176.117 -0.334 0.000 1.154 66 I CA -1.807 59.403 61.300 -0.150 0.000 1.402 66 I CB -2.191 35.810 38.000 0.001 0.000 1.395 66 I HN 1.390 9.351 8.210 -0.166 0.149 0.545 67 K N 9.040 129.169 120.400 -0.452 0.000 2.258 67 K HA 0.121 4.164 4.320 -0.461 0.000 0.284 67 K C -0.667 175.792 176.600 -0.236 0.000 1.051 67 K CA -1.261 54.607 56.287 -0.698 0.000 0.923 67 K CB 0.155 31.545 32.500 -1.850 0.000 1.046 67 K HN 0.982 8.812 8.250 -0.440 0.156 0.474 68 E N 3.972 124.131 120.200 -0.068 0.000 2.250 68 E HA 0.781 5.368 4.350 0.175 -0.132 0.269 68 E C -0.125 176.625 176.600 0.250 0.000 1.018 68 E CA -1.810 54.631 56.400 0.068 0.000 0.873 68 E CB 2.077 31.668 29.700 -0.181 0.000 1.134 68 E HN 0.199 8.465 8.360 -0.158 0.000 0.403 69 T N -1.683 113.001 114.554 0.217 0.000 2.654 69 T HA 0.109 4.534 4.350 0.125 0.000 0.289 69 T C -1.791 172.964 174.700 0.092 0.000 1.062 69 T CA -2.373 59.810 62.100 0.137 0.000 1.041 69 T CB 1.703 70.609 68.868 0.063 0.000 1.417 69 T HN -0.134 8.172 8.240 0.236 0.076 0.510 70 N N -0.439 118.290 118.700 0.049 0.000 2.541 70 N HA 0.063 4.838 4.740 0.058 0.000 0.297 70 N C -2.053 173.470 175.510 0.022 0.000 1.503 70 N CA -0.206 52.868 53.050 0.040 0.000 0.919 70 N CB -0.128 38.374 38.487 0.025 0.000 1.305 70 N HN 0.109 8.505 8.380 0.026 0.000 0.501 71 D N 0.255 120.668 120.400 0.021 0.000 2.764 71 D HA 0.162 4.801 4.640 -0.001 0.000 0.227 71 D C -1.568 174.730 176.300 -0.004 0.000 1.347 71 D CA 0.017 54.013 54.000 -0.006 0.000 0.953 71 D CB 3.971 44.745 40.800 -0.043 0.000 1.476 71 D HN -0.481 7.855 8.370 0.043 0.060 0.585 72 S N 3.164 118.866 115.700 0.003 0.000 2.528 72 S HA 0.130 4.607 4.470 0.012 0.000 0.277 72 S C -0.600 173.983 174.600 -0.029 0.000 1.297 72 S CA -0.839 57.361 58.200 0.001 0.000 1.052 72 S CB 0.507 63.716 63.200 0.014 0.000 0.917 72 S HN 0.209 8.522 8.310 0.005 0.000 0.492 73 P HA 0.157 4.575 4.420 -0.003 0.000 0.257 73 P C -0.973 176.292 177.300 -0.058 0.000 1.241 73 P CA 0.282 63.364 63.100 -0.030 0.000 0.816 73 P CB 0.462 32.155 31.700 -0.011 0.000 1.150 74 K N -1.571 118.751 120.400 -0.129 0.000 2.597 74 K HA -0.148 4.187 4.320 -0.307 -0.199 0.228 74 K C 0.140 176.725 176.600 -0.026 0.000 1.138 74 K CA 0.920 57.096 56.287 -0.185 0.000 1.185 74 K CB -2.587 29.769 32.500 -0.240 0.000 1.195 74 K HN 0.317 8.433 8.250 -0.130 0.056 0.237 75 R N 0.252 120.832 120.500 0.133 0.000 2.064 75 R HA -0.000 4.486 4.340 0.243 0.000 0.210 75 R C -0.058 176.634 176.300 0.652 0.000 1.221 75 R CA 1.645 57.964 56.100 0.365 0.000 1.055 75 R CB 2.489 33.068 30.300 0.465 0.000 0.946 75 R HN 0.903 9.097 8.270 0.098 0.135 0.459 76 Y N -2.839 117.625 120.300 0.275 0.000 2.342 76 Y HA 0.804 5.794 4.550 0.281 -0.271 0.334 76 Y C -0.205 176.007 175.900 0.521 0.000 1.067 76 Y CA -4.084 54.215 58.100 0.331 0.000 1.128 76 Y CB 0.525 39.131 38.460 0.243 0.000 1.200 76 Y HN 0.550 9.042 8.280 0.612 0.155 0.464 77 Y N -2.905 117.598 120.300 0.339 0.000 2.480 77 Y HA 0.780 5.751 4.550 0.483 -0.131 0.329 77 Y C -1.940 174.109 175.900 0.248 0.000 1.127 77 Y CA -2.185 56.109 58.100 0.323 0.000 1.037 77 Y CB 2.852 41.423 38.460 0.185 0.000 1.320 77 Y HN 1.267 9.647 8.280 0.270 0.062 0.446 78 V N -0.119 119.966 119.914 0.284 0.000 2.699 78 V HA 0.352 4.440 4.120 -0.053 0.000 0.311 78 V C -1.294 174.838 176.094 0.065 0.000 1.160 78 V CA -1.601 60.762 62.300 0.104 0.000 1.313 78 V CB -0.594 31.307 31.823 0.129 0.000 1.553 78 V HN 0.147 8.636 8.190 0.498 0.000 0.630 79 A N 0.831 123.768 122.820 0.196 0.000 2.522 79 A HA 0.060 4.442 4.320 0.104 0.000 0.294 79 A C -1.469 176.411 177.584 0.493 0.000 1.001 79 A CA -0.055 52.118 52.037 0.227 0.000 0.642 79 A CB 2.068 20.991 19.000 -0.128 0.000 1.326 79 A HN -0.851 7.405 8.150 0.303 0.075 0.435 80 E N 0.976 121.394 120.200 0.363 0.000 2.261 80 E HA 0.019 4.544 4.350 0.293 0.000 0.308 80 E C -1.049 175.622 176.600 0.119 0.000 1.400 80 E CA -0.076 56.471 56.400 0.245 0.000 1.542 80 E CB -1.944 27.846 29.700 0.150 0.000 1.369 80 E HN 0.424 8.962 8.360 0.296 0.000 0.493 81 K N -3.933 116.523 120.400 0.093 0.000 1.266 81 K HA -0.013 4.163 4.320 -0.240 0.000 0.084 81 K C -0.783 175.593 176.600 -0.373 0.000 2.319 81 K CA 1.220 57.390 56.287 -0.195 0.000 0.984 81 K CB 0.103 32.442 32.500 -0.269 0.000 2.557 81 K HN -0.243 8.091 8.250 0.263 0.074 0.330 82 Y N 1.164 121.364 120.300 -0.166 0.000 2.724 82 Y HA 0.100 4.196 4.550 -0.757 0.000 0.332 82 Y C -1.953 173.783 175.900 -0.274 0.000 1.276 82 Y CA -1.285 56.636 58.100 -0.299 0.000 1.597 82 Y CB -1.918 36.574 38.460 0.054 0.000 1.584 82 Y HN -0.347 8.306 8.280 0.621 0.000 0.478 83 V N 0.202 119.592 119.914 -0.872 0.000 2.409 83 V HA 0.759 5.162 4.120 0.194 -0.167 0.291 83 V C -0.248 175.324 176.094 -0.870 0.000 1.020 83 V CA -2.673 59.345 62.300 -0.470 0.000 0.848 83 V CB 0.814 32.397 31.823 -0.401 0.000 0.990 83 V HN -0.416 7.089 8.190 -1.087 0.033 0.430 84 F N 5.957 125.907 119.950 -0.001 0.000 2.645 84 F HA 0.364 4.864 4.527 -0.099 -0.032 0.310 84 F C -0.553 175.080 175.800 -0.278 0.000 1.102 84 F CA -2.415 55.517 58.000 -0.114 0.000 0.952 84 F CB 3.331 42.242 39.000 -0.149 0.000 1.326 84 F HN 1.215 9.778 8.300 0.615 0.106 0.456 85 D N 0.550 120.867 120.400 -0.139 0.000 2.323 85 D HA -0.042 4.267 4.640 -0.551 0.000 0.239 85 D C -1.212 174.605 176.300 -0.804 0.000 1.129 85 D CA 0.194 53.926 54.000 -0.447 0.000 0.865 85 D CB -0.175 40.564 40.800 -0.101 0.000 0.913 85 D HN 0.288 8.653 8.370 -0.008 0.000 0.517 86 S N -1.867 113.398 115.700 -0.726 0.000 2.680 86 S HA 0.162 4.377 4.470 -0.425 0.000 0.262 86 S C -0.433 174.003 174.600 -0.274 0.000 1.138 86 S CA -1.168 56.777 58.200 -0.426 0.000 1.072 86 S CB 2.044 65.164 63.200 -0.133 0.000 1.097 86 S HN -0.363 7.531 8.310 -0.475 0.131 0.468 87 I N 7.555 128.114 120.570 -0.017 0.000 2.208 87 I HA -0.245 4.001 4.170 0.127 0.000 0.245 87 I C -0.986 175.010 176.117 -0.202 0.000 1.097 87 I CA 5.423 66.782 61.300 0.099 0.000 1.363 87 I CB -1.411 36.771 38.000 0.304 0.000 1.051 87 I HN 0.742 9.026 8.210 0.123 0.000 0.413 88 P HA -0.299 3.761 4.420 -0.599 0.000 0.215 88 P C 1.037 178.167 177.300 -0.283 0.000 1.157 88 P CA 3.425 66.302 63.100 -0.372 0.000 0.863 88 P CB -0.825 30.326 31.700 -0.915 0.000 0.787 89 L N -2.121 118.993 121.223 -0.182 0.000 2.017 89 L HA -0.149 4.146 4.340 -0.076 0.000 0.208 89 L C 1.539 178.194 176.870 -0.359 0.000 1.073 89 L CA 2.906 57.649 54.840 -0.161 0.000 0.745 89 L CB -1.143 40.862 42.059 -0.089 0.000 0.894 89 L HN -0.576 7.493 8.230 -0.141 0.076 0.432 90 L N -0.712 120.142 121.223 -0.615 0.000 2.079 90 L HA -0.340 2.823 4.340 -1.963 0.000 0.210 90 L C 2.080 178.655 176.870 -0.491 0.000 1.081 90 L CA 3.315 57.486 54.840 -1.115 0.000 0.752 90 L CB -0.331 41.187 42.059 -0.902 0.000 0.896 90 L HN 0.618 8.393 8.230 -0.453 0.182 0.433 91 I N -0.497 119.835 120.570 -0.397 0.000 2.179 91 I HA -0.378 3.578 4.170 -0.356 0.000 0.242 91 I C 1.514 177.416 176.117 -0.359 0.000 1.088 91 I CA 1.339 62.311 61.300 -0.547 0.000 1.357 91 I CB -1.053 36.170 38.000 -1.295 0.000 1.051 91 I HN 0.587 8.336 8.210 -0.454 0.188 0.409 92 Q N -1.645 118.005 119.800 -0.249 0.000 2.124 92 Q HA -0.359 4.208 4.340 -0.042 -0.252 0.202 92 Q C 2.322 178.348 176.000 0.043 0.000 0.977 92 Q CA 2.799 58.564 55.803 -0.063 0.000 0.850 92 Q CB 0.191 28.919 28.738 -0.017 0.000 0.901 92 Q HN 0.286 8.164 8.270 -0.284 0.221 0.429 93 Y N 1.543 121.734 120.300 -0.182 0.000 2.242 93 Y HA -0.418 4.185 4.550 0.088 0.000 0.291 93 Y C 2.104 177.928 175.900 -0.128 0.000 1.137 93 Y CA 3.044 61.059 58.100 -0.142 0.000 1.181 93 Y CB 0.012 38.220 38.460 -0.420 0.000 0.989 93 Y HN 0.763 8.727 8.280 -0.128 0.239 0.527 94 H N -3.182 115.957 119.070 0.115 0.000 2.568 94 H HA -0.288 4.376 4.556 0.180 0.000 0.281 94 H C 0.757 176.084 175.328 -0.002 0.000 1.028 94 H CA 3.253 59.329 56.048 0.047 0.000 1.199 94 H CB -0.537 29.162 29.762 -0.104 0.000 1.352 94 H HN 0.794 8.821 8.280 -0.062 0.216 0.605 95 Q N -2.368 117.480 119.800 0.079 0.000 2.398 95 Q HA -0.019 4.373 4.340 0.087 0.000 0.238 95 Q C 0.162 176.197 176.000 0.058 0.000 0.761 95 Q CA 0.757 56.611 55.803 0.086 0.000 0.960 95 Q CB 0.766 29.589 28.738 0.142 0.000 1.288 95 Q HN -0.582 7.477 8.270 0.049 0.241 0.503 96 Y N 0.665 120.909 120.300 -0.094 0.000 2.616 96 Y HA -0.229 4.283 4.550 -0.065 0.000 0.296 96 Y C -0.954 174.813 175.900 -0.222 0.000 1.154 96 Y CA 1.522 59.549 58.100 -0.121 0.000 1.325 96 Y CB 0.421 38.818 38.460 -0.105 0.000 1.007 96 Y HN 0.221 8.444 8.280 0.120 0.129 0.542 97 N N -1.754 116.617 118.700 -0.548 0.000 2.249 97 N HA 0.128 4.455 4.740 -0.687 0.000 0.296 97 N C -0.023 175.305 175.510 -0.302 0.000 1.051 97 N CA -0.429 52.205 53.050 -0.693 0.000 0.815 97 N CB 3.098 40.773 38.487 -1.353 0.000 1.487 97 N HN -0.741 7.355 8.380 -0.346 0.077 0.475 98 G N 1.052 109.732 108.800 -0.200 0.000 2.942 98 G HA2 -0.435 3.491 3.960 -0.056 0.000 0.244 98 G HA3 -0.435 3.502 3.960 -0.039 0.000 0.244 98 G C -0.052 174.856 174.900 0.014 0.000 1.096 98 G CA 1.721 46.783 45.100 -0.062 0.000 0.731 98 G HN 0.534 8.674 8.290 -0.251 0.000 0.653 99 G N -2.174 106.692 108.800 0.110 0.000 2.829 99 G HA2 -0.238 3.943 3.960 0.367 0.000 0.628 99 G HA3 -0.238 3.768 3.960 0.101 0.015 0.628 99 G C -0.799 174.184 174.900 0.138 0.000 1.412 99 G CA -0.301 44.911 45.100 0.187 0.000 0.864 99 G HN -0.529 7.828 8.290 0.122 0.006 0.544 100 G N -1.666 107.137 108.800 0.005 0.000 4.162 100 G HA2 0.097 4.065 3.960 0.013 0.000 0.252 100 G HA3 0.097 4.054 3.960 -0.005 0.000 0.252 100 G C -1.021 173.790 174.900 -0.150 0.000 1.064 100 G CA 0.110 45.189 45.100 -0.035 0.000 0.850 100 G HN 0.304 8.545 8.290 -0.082 0.000 0.454 101 L N -1.851 119.241 121.223 -0.217 0.000 2.346 101 L HA 0.399 4.566 4.340 -0.289 0.000 0.274 101 L C -0.049 176.733 176.870 -0.147 0.000 1.007 101 L CA -1.684 52.961 54.840 -0.325 0.000 0.818 101 L CB 2.136 43.697 42.059 -0.830 0.000 1.284 101 L HN -0.839 7.292 8.230 -0.165 0.000 0.424 102 V N 2.660 122.517 119.914 -0.094 0.000 3.225 102 V HA -0.428 3.671 4.120 -0.035 0.000 0.278 102 V C -0.186 175.927 176.094 0.032 0.000 1.376 102 V CA 1.944 64.234 62.300 -0.016 0.000 1.406 102 V CB 0.189 32.026 31.823 0.023 0.000 0.788 102 V HN 0.528 8.641 8.190 -0.129 0.000 0.403 103 T N 1.452 116.019 114.554 0.022 0.000 3.414 103 T HA -0.462 3.909 4.350 0.036 0.000 0.377 103 T C -0.484 174.270 174.700 0.091 0.000 0.767 103 T CA 0.820 62.951 62.100 0.052 0.000 1.894 103 T CB -0.655 68.251 68.868 0.063 0.000 1.781 103 T HN 0.277 8.517 8.240 -0.001 0.000 0.643 104 R N -4.402 116.140 120.500 0.070 0.000 3.360 104 R HA -0.570 3.846 4.340 0.055 -0.042 0.648 104 R C -1.475 174.950 176.300 0.209 0.000 0.241 104 R CA 1.548 57.710 56.100 0.103 0.000 1.988 104 R CB -0.537 29.819 30.300 0.094 0.000 0.834 104 R HN 0.204 8.344 8.270 0.025 0.144 0.634 105 L N 0.342 121.698 121.223 0.223 0.000 2.462 105 L HA -0.194 4.534 4.340 0.646 0.000 0.272 105 L C -0.098 177.127 176.870 0.592 0.000 1.166 105 L CA 1.313 56.382 54.840 0.382 0.000 0.880 105 L CB -1.049 40.830 42.059 -0.301 0.000 1.142 105 L HN 0.137 8.347 8.230 0.169 0.122 0.473 106 R N 4.630 125.513 120.500 0.638 0.000 2.580 106 R HA 0.184 4.710 4.340 0.309 0.000 0.169 106 R C -0.747 175.544 176.300 -0.015 0.000 1.399 106 R CA -0.136 56.135 56.100 0.284 0.000 1.206 106 R CB 3.361 33.772 30.300 0.185 0.000 1.215 106 R HN 0.032 8.708 8.270 0.676 0.000 0.486 107 Y N 1.910 121.895 120.300 -0.524 0.000 2.331 107 Y HA 0.449 4.759 4.550 -0.400 0.000 0.338 107 Y C -2.574 172.567 175.900 -1.264 0.000 0.992 107 Y CA -2.662 55.065 58.100 -0.622 0.000 1.121 107 Y CB 1.588 39.872 38.460 -0.294 0.000 1.184 107 Y HN 0.571 8.556 8.280 -0.162 0.197 0.469 108 P HA 0.118 4.273 4.420 -0.675 -0.140 0.252 108 P C -1.057 175.974 177.300 -0.449 0.000 1.727 108 P CA -0.382 62.336 63.100 -0.637 0.000 1.134 108 P CB -1.186 30.685 31.700 0.285 0.000 1.876 109 V N 2.882 122.640 119.914 -0.260 0.000 2.800 109 V HA 0.039 4.114 4.120 -0.075 0.000 0.365 109 V C -1.277 174.855 176.094 0.062 0.000 1.527 109 V CA -2.250 60.029 62.300 -0.036 0.000 1.623 109 V CB -0.307 31.568 31.823 0.087 0.000 1.407 109 V HN -0.010 8.016 8.190 -0.287 -0.008 0.527 110 C N 3.452 122.803 119.300 0.084 0.000 2.429 110 C HA -0.324 4.342 4.460 0.198 -0.087 0.418 110 C C 0.906 175.942 174.990 0.076 0.000 1.395 110 C CA 1.116 60.207 59.018 0.121 0.000 1.391 110 C CB -2.305 25.476 27.740 0.070 0.000 2.482 110 C HN -0.230 7.936 8.230 0.043 0.090 0.623 111 G N 0.000 108.854 108.800 0.090 0.000 5.446 111 G HA2 0.000 nan 3.960 nan 0.000 0.244 111 G HA3 0.000 4.358 3.960 0.064 -0.360 0.244 111 G CA 0.000 45.137 45.100 0.062 0.000 0.502 111 G HN 0.000 8.361 8.290 0.118 0.000 0.925