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 2h8c_1_D DATA FIRST_RESID 2 DATA SEQUENCE NTYSITLPWP PSNNRYYRXX XXXTHVSAEG QAYRDNVARI IKNAMLDIGL DATA SEQUENCE AMPVKIRIEC HMPDRRRRNL DNLQKAAFDA LTKAGFWLDD AQVVDYRVVK DATA SEQUENCE MPVTKGGRLE LTITEMG 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.460 175.510 -0.083 0.000 1.280 2 N CA 0.000 53.006 53.050 -0.073 0.000 0.885 2 N CB 0.000 38.425 38.487 -0.103 0.000 1.341 3 T N 0.676 115.083 114.554 -0.245 0.000 2.926 3 T HA 0.757 5.108 4.350 0.000 0.000 0.289 3 T C -1.580 172.886 174.700 -0.390 0.000 1.054 3 T CA -0.380 61.648 62.100 -0.120 0.000 1.015 3 T CB 0.949 69.810 68.868 -0.011 0.000 1.167 3 T HN 0.515 nan 8.240 nan 0.000 0.526 4 Y N 0.205 120.569 120.300 0.106 0.000 2.396 4 Y HA 0.500 5.051 4.550 0.001 0.000 0.332 4 Y C -0.105 175.857 175.900 0.103 0.000 1.034 4 Y CA -0.908 57.265 58.100 0.123 0.000 1.057 4 Y CB 2.012 40.594 38.460 0.203 0.000 1.220 4 Y HN 0.514 nan 8.280 nan 0.000 0.440 5 S N 3.944 119.756 115.700 0.186 0.000 2.482 5 S HA 0.820 5.290 4.470 0.000 0.000 0.303 5 S C -1.183 173.459 174.600 0.070 0.000 1.091 5 S CA -0.621 57.645 58.200 0.110 0.000 1.057 5 S CB 1.945 65.185 63.200 0.067 0.000 1.031 5 S HN 0.549 nan 8.310 nan 0.000 0.485 6 I N 1.587 122.168 120.570 0.018 0.000 2.827 6 I HA 0.464 4.634 4.170 0.000 0.000 0.298 6 I C -1.285 174.805 176.117 -0.044 0.000 1.235 6 I CA 0.017 61.292 61.300 -0.042 0.000 1.021 6 I CB 2.497 40.407 38.000 -0.150 0.000 1.259 6 I HN 0.660 nan 8.210 nan 0.000 0.427 7 T N 6.878 121.403 114.554 -0.049 0.000 2.864 7 T HA 0.669 5.019 4.350 0.000 0.000 0.299 7 T C -0.759 173.914 174.700 -0.045 0.000 1.011 7 T CA -0.474 61.602 62.100 -0.040 0.000 0.975 7 T CB 0.555 69.402 68.868 -0.036 0.000 0.962 7 T HN 0.303 nan 8.240 nan 0.000 0.448 8 L N 4.357 125.556 121.223 -0.040 0.000 2.370 8 L HA 0.547 4.887 4.340 0.000 0.000 0.266 8 L C -1.832 175.041 176.870 0.005 0.000 1.002 8 L CA -2.700 52.116 54.840 -0.040 0.000 0.818 8 L CB 1.953 43.964 42.059 -0.080 0.000 1.325 8 L HN 0.292 nan 8.230 nan 0.000 0.418 9 P HA -0.157 nan 4.420 nan 0.000 0.230 9 P C -0.904 176.509 177.300 0.189 0.000 1.291 9 P CA 0.491 63.643 63.100 0.087 0.000 0.702 9 P CB 0.445 32.186 31.700 0.068 0.000 0.903 10 W N 0.686 121.984 121.300 -0.002 0.000 3.042 10 W HA 0.330 4.990 4.660 0.000 0.000 0.337 10 W C -2.714 173.818 176.519 0.022 0.000 1.086 10 W CA -1.985 55.367 57.345 0.011 0.000 1.236 10 W CB 1.526 30.994 29.460 0.013 0.000 1.381 10 W HN 0.161 nan 8.180 nan 0.000 0.472 11 P HA 0.271 nan 4.420 nan 0.000 0.274 11 P C -2.510 174.840 177.300 0.082 0.000 1.237 11 P CA -1.122 61.938 63.100 -0.068 0.000 0.793 11 P CB 0.249 31.847 31.700 -0.171 0.000 0.977 12 P HA 0.013 nan 4.420 nan 0.000 0.267 12 P C 0.366 177.775 177.300 0.182 0.000 1.195 12 P CA 0.828 64.026 63.100 0.163 0.000 0.773 12 P CB -0.275 31.474 31.700 0.082 0.000 0.837 13 S N 1.952 117.753 115.700 0.169 0.000 2.549 13 S HA 0.018 4.488 4.470 0.000 0.000 0.279 13 S C 1.494 176.168 174.600 0.124 0.000 1.321 13 S CA -0.452 57.832 58.200 0.141 0.000 1.054 13 S CB -0.286 63.005 63.200 0.150 0.000 0.899 13 S HN 0.643 nan 8.310 nan 0.000 0.497 14 N N 2.708 121.458 118.700 0.084 0.000 2.103 14 N HA -0.284 4.456 4.740 0.000 0.000 0.200 14 N C 1.080 176.726 175.510 0.227 0.000 1.016 14 N CA 2.351 55.474 53.050 0.121 0.000 0.890 14 N CB -0.372 38.185 38.487 0.116 0.000 1.075 14 N HN 0.906 nan 8.380 nan 0.000 0.506 15 N N -0.546 118.263 118.700 0.182 0.000 2.362 15 N HA 0.007 4.748 4.740 0.000 0.000 0.204 15 N C 1.528 177.127 175.510 0.147 0.000 1.166 15 N CA 0.449 53.612 53.050 0.187 0.000 0.831 15 N CB 0.149 38.712 38.487 0.128 0.000 1.008 15 N HN 0.361 nan 8.380 nan 0.000 0.472 16 R N 0.293 120.873 120.500 0.134 0.000 2.121 16 R HA 0.023 4.364 4.340 0.000 0.000 0.206 16 R C 1.790 178.134 176.300 0.073 0.000 1.094 16 R CA 0.597 56.752 56.100 0.092 0.000 1.055 16 R CB -1.813 28.529 30.300 0.070 0.000 0.964 16 R HN 0.305 nan 8.270 nan 0.000 0.473 17 Y N 0.125 120.366 120.300 -0.098 0.000 2.108 17 Y HA -0.297 4.253 4.550 0.000 0.000 0.274 17 Y C 0.316 176.020 175.900 -0.327 0.000 1.229 17 Y CA 2.055 59.984 58.100 -0.285 0.000 1.129 17 Y CB -0.225 37.937 38.460 -0.496 0.000 0.946 17 Y HN 0.445 nan 8.280 nan 0.000 0.509 18 Y N -1.348 119.109 120.300 0.263 0.000 2.453 18 Y HA 0.633 5.184 4.550 0.000 0.000 0.326 18 Y C 0.638 176.604 175.900 0.110 0.000 1.186 18 Y CA -0.672 57.538 58.100 0.183 0.000 1.200 18 Y CB 0.760 39.302 38.460 0.136 0.000 1.247 18 Y HN -0.067 nan 8.280 nan 0.000 0.482 26 H N 0.121 119.255 119.070 0.106 0.000 2.645 26 H HA 0.736 5.293 4.556 0.000 0.000 0.308 26 H C 1.355 176.815 175.328 0.220 0.000 1.495 26 H CA -0.642 55.485 56.048 0.132 0.000 1.518 26 H CB 0.410 30.222 29.762 0.085 0.000 1.752 26 H HN 0.252 nan 8.280 nan 0.000 0.797 27 V N -0.421 119.662 119.914 0.282 0.000 4.224 27 V HA 0.292 4.412 4.120 0.000 0.000 0.263 27 V C 0.546 176.712 176.094 0.119 0.000 0.901 27 V CA 0.189 62.614 62.300 0.208 0.000 0.760 27 V CB 0.039 31.910 31.823 0.081 0.000 1.135 27 V HN 0.848 nan 8.190 nan 0.000 0.360 28 S N -2.416 113.262 115.700 -0.038 0.000 2.552 28 S HA 0.648 5.119 4.470 0.000 0.000 0.272 28 S C 0.372 174.894 174.600 -0.131 0.000 1.150 28 S CA 0.093 58.260 58.200 -0.055 0.000 0.849 28 S CB 1.262 64.438 63.200 -0.041 0.000 1.113 28 S HN 1.636 nan 8.310 nan 0.000 0.458 29 A N 2.215 124.987 122.820 -0.080 0.000 1.887 29 A HA -0.282 4.039 4.320 0.000 0.000 0.225 29 A C 1.862 179.359 177.584 -0.144 0.000 1.464 29 A CA 2.765 54.749 52.037 -0.088 0.000 0.717 29 A CB -2.018 16.950 19.000 -0.054 0.000 0.848 29 A HN 1.025 nan 8.150 nan 0.000 0.477 30 E N -1.604 118.506 120.200 -0.150 0.000 2.065 30 E HA -0.182 4.169 4.350 0.000 0.000 0.201 30 E C 2.140 178.531 176.600 -0.348 0.000 1.016 30 E CA 1.335 57.625 56.400 -0.184 0.000 0.818 30 E CB -0.469 29.149 29.700 -0.136 0.000 0.749 30 E HN 0.659 nan 8.360 nan 0.000 0.453 31 G N -0.199 108.236 108.800 -0.608 0.000 2.464 31 G HA2 -0.258 3.702 3.960 0.000 0.000 0.217 31 G HA3 -0.258 3.702 3.960 0.000 0.000 0.217 31 G C 1.486 175.938 174.900 -0.745 0.000 1.138 31 G CA 0.513 44.830 45.100 -1.306 0.000 0.793 31 G HN 0.089 nan 8.290 nan 0.000 0.539 32 Q N 1.253 120.813 119.800 -0.400 0.000 1.990 32 Q HA 0.142 4.483 4.340 0.000 0.000 0.200 32 Q C 2.730 178.633 176.000 -0.162 0.000 0.980 32 Q CA 1.922 57.599 55.803 -0.209 0.000 0.832 32 Q CB -1.007 27.658 28.738 -0.121 0.000 0.897 32 Q HN 0.293 nan 8.270 nan 0.000 0.427 33 A N -0.819 121.914 122.820 -0.146 0.000 2.104 33 A HA -0.268 4.052 4.320 0.000 0.000 0.223 33 A C 2.249 179.769 177.584 -0.106 0.000 1.164 33 A CA 2.027 54.001 52.037 -0.105 0.000 0.659 33 A CB -1.427 17.518 19.000 -0.091 0.000 0.808 33 A HN 0.525 nan 8.150 nan 0.000 0.465 34 Y N -0.617 119.587 120.300 -0.161 0.000 2.163 34 Y HA -0.096 4.454 4.550 0.000 0.000 0.288 34 Y C 2.585 178.440 175.900 -0.075 0.000 1.112 34 Y CA 1.233 59.258 58.100 -0.124 0.000 1.104 34 Y CB -0.847 37.502 38.460 -0.186 0.000 1.016 34 Y HN 0.570 nan 8.280 nan 0.000 0.497 35 R N 0.525 120.981 120.500 -0.072 0.000 2.159 35 R HA -0.255 4.085 4.340 0.000 0.000 0.249 35 R C 1.716 177.991 176.300 -0.041 0.000 1.136 35 R CA 2.389 58.469 56.100 -0.032 0.000 0.951 35 R CB -0.882 29.407 30.300 -0.018 0.000 0.876 35 R HN 0.530 nan 8.270 nan 0.000 0.440 36 D N 0.294 120.666 120.400 -0.047 0.000 2.127 36 D HA -0.189 4.451 4.640 0.000 0.000 0.190 36 D C 1.462 177.739 176.300 -0.037 0.000 1.000 36 D CA 1.384 55.361 54.000 -0.039 0.000 0.839 36 D CB -0.701 40.075 40.800 -0.040 0.000 0.955 36 D HN 0.268 nan 8.370 nan 0.000 0.446 37 N N 0.140 118.816 118.700 -0.040 0.000 2.453 37 N HA -0.068 4.672 4.740 0.000 0.000 0.183 37 N C 1.819 177.306 175.510 -0.038 0.000 1.041 37 N CA 0.174 53.204 53.050 -0.034 0.000 0.900 37 N CB -0.053 38.416 38.487 -0.029 0.000 0.961 37 N HN 0.155 nan 8.380 nan 0.000 0.443 38 V N 1.337 121.223 119.914 -0.048 0.000 2.256 38 V HA -0.066 4.054 4.120 0.000 0.000 0.240 38 V C 2.427 178.481 176.094 -0.067 0.000 1.036 38 V CA 1.584 63.844 62.300 -0.067 0.000 1.008 38 V CB -1.080 30.692 31.823 -0.085 0.000 0.648 38 V HN 0.239 nan 8.190 nan 0.000 0.453 39 A N 0.135 122.921 122.820 -0.057 0.000 1.997 39 A HA -0.293 4.027 4.320 0.000 0.000 0.221 39 A C 2.448 180.013 177.584 -0.032 0.000 1.172 39 A CA 2.477 54.488 52.037 -0.043 0.000 0.645 39 A CB -0.647 18.334 19.000 -0.031 0.000 0.813 39 A HN 0.376 nan 8.150 nan 0.000 0.454 40 R N -0.512 119.969 120.500 -0.031 0.000 2.115 40 R HA -0.192 4.148 4.340 0.000 0.000 0.239 40 R C 2.101 178.386 176.300 -0.025 0.000 1.133 40 R CA 1.970 58.055 56.100 -0.025 0.000 0.935 40 R CB -1.401 28.885 30.300 -0.024 0.000 0.853 40 R HN 0.840 nan 8.270 nan 0.000 0.433 41 I N 0.114 120.663 120.570 -0.034 0.000 2.761 41 I HA 0.057 4.227 4.170 0.000 0.000 0.261 41 I C 2.861 178.957 176.117 -0.035 0.000 1.198 41 I CA 1.335 62.615 61.300 -0.034 0.000 1.482 41 I CB -0.611 37.363 38.000 -0.044 0.000 1.100 41 I HN 0.248 nan 8.210 nan 0.000 0.445 42 I N 0.499 121.043 120.570 -0.043 0.000 2.928 42 I HA -0.038 4.133 4.170 0.000 0.000 0.266 42 I C 2.559 178.679 176.117 0.005 0.000 1.234 42 I CA 1.263 62.547 61.300 -0.027 0.000 1.483 42 I CB -0.864 37.112 38.000 -0.041 0.000 1.097 42 I HN 0.119 nan 8.210 nan 0.000 0.455 43 K N 0.038 120.436 120.400 -0.003 0.000 2.211 43 K HA 0.023 4.343 4.320 0.000 0.000 0.201 43 K C 2.028 178.632 176.600 0.006 0.000 1.052 43 K CA 1.116 57.405 56.287 0.004 0.000 0.973 43 K CB -0.545 31.954 32.500 -0.001 0.000 0.766 43 K HN 0.836 nan 8.250 nan 0.000 0.466 44 N N 1.206 119.906 118.700 0.001 0.000 2.124 44 N HA 0.017 4.757 4.740 0.000 0.000 0.189 44 N C 1.924 177.440 175.510 0.009 0.000 1.050 44 N CA 1.614 54.666 53.050 0.003 0.000 0.848 44 N CB -0.785 37.700 38.487 -0.003 0.000 1.027 44 N HN 0.298 nan 8.380 nan 0.000 0.435 45 A N 0.715 123.540 122.820 0.008 0.000 2.234 45 A HA 0.003 4.323 4.320 0.000 0.000 0.216 45 A C 0.841 178.448 177.584 0.038 0.000 1.167 45 A CA 0.468 52.517 52.037 0.020 0.000 0.698 45 A CB -0.688 18.320 19.000 0.013 0.000 0.779 45 A HN 0.498 nan 8.150 nan 0.000 0.475 46 M N -2.316 117.304 119.600 0.033 0.000 3.459 46 M HA -0.151 4.329 4.480 0.000 0.000 0.169 46 M C -0.999 175.342 176.300 0.068 0.000 1.383 46 M CA 0.229 55.554 55.300 0.041 0.000 0.906 46 M CB -0.738 31.885 32.600 0.038 0.000 1.292 46 M HN 0.210 nan 8.290 nan 0.000 0.585 47 L N 1.203 122.474 121.223 0.079 0.000 3.439 47 L HA 0.264 4.604 4.340 0.000 0.000 0.313 47 L C 0.323 177.252 176.870 0.098 0.000 1.292 47 L CA 0.014 54.928 54.840 0.124 0.000 1.020 47 L CB 0.740 42.961 42.059 0.270 0.000 1.424 47 L HN 0.547 nan 8.230 nan 0.000 0.612 48 D N 0.712 121.142 120.400 0.050 0.000 2.750 48 D HA -0.051 4.589 4.640 0.000 0.000 0.225 48 D C 1.182 177.485 176.300 0.005 0.000 1.067 48 D CA 0.465 54.479 54.000 0.024 0.000 1.223 48 D CB -0.153 40.655 40.800 0.014 0.000 1.143 48 D HN 0.599 nan 8.370 nan 0.000 0.460 49 I N -4.276 116.284 120.570 -0.016 0.000 3.882 49 I HA 0.460 4.630 4.170 0.000 0.000 0.252 49 I C 1.125 177.184 176.117 -0.098 0.000 1.087 49 I CA -0.277 60.989 61.300 -0.056 0.000 1.764 49 I CB -0.093 37.864 38.000 -0.071 0.000 1.620 49 I HN 0.160 nan 8.210 nan 0.000 0.437 50 G N 3.967 112.646 108.800 -0.201 0.000 2.643 50 G HA2 -0.069 3.891 3.960 0.000 0.000 0.280 50 G HA3 -0.069 3.891 3.960 0.000 0.000 0.280 50 G C -0.423 174.381 174.900 -0.160 0.000 1.120 50 G CA -0.059 44.923 45.100 -0.197 0.000 1.165 50 G HN 0.593 nan 8.290 nan 0.000 0.540 51 L N -0.791 120.287 121.223 -0.241 0.000 2.482 51 L HA 0.709 5.049 4.340 0.000 0.000 0.273 51 L C 1.500 178.302 176.870 -0.113 0.000 1.228 51 L CA 0.712 55.454 54.840 -0.164 0.000 0.827 51 L CB 0.200 42.142 42.059 -0.196 0.000 1.099 51 L HN 0.773 nan 8.230 nan 0.000 0.494 52 A N 1.485 124.252 122.820 -0.087 0.000 2.324 52 A HA 0.331 4.652 4.320 0.000 0.000 0.220 52 A C 0.939 178.469 177.584 -0.090 0.000 1.209 52 A CA -0.040 51.950 52.037 -0.078 0.000 0.918 52 A CB -0.134 18.831 19.000 -0.058 0.000 0.959 52 A HN 0.802 nan 8.150 nan 0.000 0.507 53 M N 0.022 119.573 119.600 -0.081 0.000 2.157 53 M HA 0.450 4.930 4.480 0.000 0.000 0.304 53 M C -3.011 173.229 176.300 -0.099 0.000 1.171 53 M CA -1.645 53.611 55.300 -0.073 0.000 1.157 53 M CB -0.965 31.608 32.600 -0.045 0.000 1.403 53 M HN -0.195 nan 8.290 nan 0.000 0.473 54 P HA 0.422 nan 4.420 nan 0.000 0.274 54 P C -1.043 176.210 177.300 -0.077 0.000 1.237 54 P CA -0.433 62.604 63.100 -0.105 0.000 0.793 54 P CB 0.722 32.378 31.700 -0.073 0.000 0.977 55 V N -2.180 117.678 119.914 -0.093 0.000 3.012 55 V HA 0.616 4.736 4.120 0.000 0.000 0.307 55 V C -0.864 175.235 176.094 0.008 0.000 1.166 55 V CA -1.077 61.203 62.300 -0.033 0.000 0.974 55 V CB 2.123 33.914 31.823 -0.053 0.000 1.040 55 V HN 0.435 nan 8.190 nan 0.000 0.428 56 K N 2.796 123.246 120.400 0.083 0.000 2.358 56 K HA 0.794 5.114 4.320 0.000 0.000 0.260 56 K C -1.595 175.118 176.600 0.189 0.000 0.956 56 K CA -0.707 55.652 56.287 0.121 0.000 0.834 56 K CB 1.459 34.022 32.500 0.104 0.000 1.102 56 K HN 0.762 nan 8.250 nan 0.000 0.431 57 I N 3.564 124.281 120.570 0.245 0.000 2.406 57 I HA 0.415 4.585 4.170 0.000 0.000 0.290 57 I C -0.171 176.124 176.117 0.298 0.000 0.999 57 I CA -0.781 60.705 61.300 0.309 0.000 1.124 57 I CB 1.602 39.857 38.000 0.425 0.000 1.289 57 I HN 0.517 nan 8.210 nan 0.000 0.441 58 R N 7.090 127.728 120.500 0.229 0.000 2.312 58 R HA 0.706 5.046 4.340 0.000 0.000 0.311 58 R C -1.438 174.971 176.300 0.182 0.000 1.004 58 R CA -0.391 55.823 56.100 0.190 0.000 0.902 58 R CB 0.965 31.347 30.300 0.137 0.000 1.073 58 R HN 0.758 nan 8.270 nan 0.000 0.457 59 I N 4.362 125.032 120.570 0.167 0.000 2.354 59 I HA 0.197 4.367 4.170 0.000 0.000 0.286 59 I C -0.124 176.049 176.117 0.094 0.000 1.007 59 I CA -0.697 60.674 61.300 0.119 0.000 1.167 59 I CB 1.759 39.805 38.000 0.077 0.000 1.320 59 I HN 0.580 nan 8.210 nan 0.000 0.458 60 E N 5.563 125.831 120.200 0.113 0.000 2.223 60 E HA 0.240 4.591 4.350 0.000 0.000 0.282 60 E C -0.960 175.739 176.600 0.164 0.000 1.046 60 E CA -0.455 56.015 56.400 0.116 0.000 0.857 60 E CB 1.242 31.056 29.700 0.190 0.000 1.055 60 E HN 0.517 nan 8.360 nan 0.000 0.409 61 C N 3.605 122.963 119.300 0.097 0.000 2.246 61 C HA 0.221 4.681 4.460 0.000 0.000 0.329 61 C C -0.060 175.037 174.990 0.178 0.000 1.221 61 C CA -0.917 58.212 59.018 0.185 0.000 1.697 61 C CB -1.165 26.652 27.740 0.129 0.000 2.312 61 C HN 0.663 nan 8.230 nan 0.000 0.509 62 H N 3.742 122.960 119.070 0.246 0.000 2.818 62 H HA 0.289 4.846 4.556 0.000 0.000 0.269 62 H C 0.409 175.834 175.328 0.162 0.000 1.277 62 H CA -0.508 55.643 56.048 0.172 0.000 1.290 62 H CB 0.111 29.940 29.762 0.112 0.000 1.479 62 H HN 0.502 nan 8.280 nan 0.000 0.507 63 M N 4.085 123.775 119.600 0.150 0.000 2.246 63 M HA 0.002 4.482 4.480 0.000 0.000 0.327 63 M C -1.419 174.679 176.300 -0.337 0.000 1.090 63 M CA -2.216 53.034 55.300 -0.083 0.000 1.087 63 M CB 0.071 32.665 32.600 -0.010 0.000 1.587 63 M HN 0.387 nan 8.290 nan 0.000 0.444 64 P HA 0.055 nan 4.420 nan 0.000 0.255 64 P C -0.751 176.355 177.300 -0.324 0.000 1.248 64 P CA 0.750 63.494 63.100 -0.594 0.000 0.807 64 P CB 0.263 31.379 31.700 -0.974 0.000 1.150 65 D N -2.103 118.151 120.400 -0.244 0.000 3.242 65 D HA 0.071 4.711 4.640 0.000 0.000 0.357 65 D C -0.016 176.228 176.300 -0.093 0.000 1.486 65 D CA -0.579 53.336 54.000 -0.143 0.000 0.817 65 D CB -0.177 40.539 40.800 -0.138 0.000 1.424 65 D HN -0.258 nan 8.370 nan 0.000 0.502 66 R N -1.181 119.284 120.500 -0.058 0.000 2.508 66 R HA 0.497 4.837 4.340 0.000 0.000 0.300 66 R C 0.830 177.123 176.300 -0.013 0.000 0.970 66 R CA 0.077 56.160 56.100 -0.029 0.000 1.102 66 R CB 0.513 30.799 30.300 -0.022 0.000 1.246 66 R HN 0.526 nan 8.270 nan 0.000 0.539 67 R N 1.661 122.152 120.500 -0.015 0.000 2.756 67 R HA 0.330 4.670 4.340 0.000 0.000 0.264 67 R C 0.288 176.603 176.300 0.025 0.000 1.026 67 R CA 0.510 56.613 56.100 0.004 0.000 1.121 67 R CB -0.683 29.620 30.300 0.005 0.000 0.999 67 R HN 0.400 nan 8.270 nan 0.000 0.449 68 R N 2.406 122.923 120.500 0.029 0.000 2.351 68 R HA 0.411 4.752 4.340 0.000 0.000 0.318 68 R C 0.097 176.432 176.300 0.059 0.000 1.055 68 R CA 0.409 56.532 56.100 0.039 0.000 0.968 68 R CB -0.565 29.753 30.300 0.030 0.000 0.974 68 R HN 0.897 nan 8.270 nan 0.000 0.439 69 R N 1.615 122.161 120.500 0.078 0.000 2.725 69 R HA 0.345 4.685 4.340 0.000 0.000 0.277 69 R C -1.012 175.337 176.300 0.082 0.000 0.987 69 R CA -0.962 55.201 56.100 0.104 0.000 0.901 69 R CB 1.924 32.337 30.300 0.188 0.000 1.207 69 R HN 0.739 nan 8.270 nan 0.000 0.463 70 N N 2.039 120.775 118.700 0.061 0.000 2.406 70 N HA 0.111 4.852 4.740 0.000 0.000 0.251 70 N C 1.008 176.525 175.510 0.012 0.000 1.069 70 N CA -0.277 52.792 53.050 0.031 0.000 0.947 70 N CB 1.075 39.573 38.487 0.018 0.000 1.111 70 N HN 0.398 nan 8.380 nan 0.000 0.497 71 L N 2.165 123.394 121.223 0.011 0.000 1.963 71 L HA -0.307 4.034 4.340 0.000 0.000 0.220 71 L C 2.189 179.024 176.870 -0.057 0.000 1.076 71 L CA 1.485 56.316 54.840 -0.015 0.000 0.772 71 L CB -0.587 41.473 42.059 0.002 0.000 0.892 71 L HN 0.709 nan 8.230 nan 0.000 0.435 72 D N -0.388 119.991 120.400 -0.035 0.000 2.276 72 D HA -0.288 4.352 4.640 0.000 0.000 0.200 72 D C 1.442 177.679 176.300 -0.106 0.000 1.004 72 D CA 1.984 55.953 54.000 -0.051 0.000 0.898 72 D CB -0.900 39.890 40.800 -0.016 0.000 0.906 72 D HN 0.555 nan 8.370 nan 0.000 0.457 73 N N 0.025 118.668 118.700 -0.094 0.000 2.106 73 N HA -0.044 4.696 4.740 0.000 0.000 0.188 73 N C 2.172 177.557 175.510 -0.208 0.000 1.029 73 N CA 0.936 53.916 53.050 -0.116 0.000 0.848 73 N CB -0.020 38.427 38.487 -0.067 0.000 1.007 73 N HN 0.207 nan 8.380 nan 0.000 0.423 74 L N 1.211 122.282 121.223 -0.253 0.000 2.046 74 L HA -0.209 4.132 4.340 0.000 0.000 0.208 74 L C 2.767 179.432 176.870 -0.342 0.000 1.077 74 L CA 1.129 55.753 54.840 -0.361 0.000 0.747 74 L CB -0.848 40.950 42.059 -0.436 0.000 0.896 74 L HN 0.324 nan 8.230 nan 0.000 0.432 75 Q N 1.599 121.192 119.800 -0.345 0.000 2.077 75 Q HA -0.288 4.052 4.340 0.000 0.000 0.206 75 Q C 2.354 177.947 176.000 -0.678 0.000 0.989 75 Q CA 2.973 58.431 55.803 -0.576 0.000 0.853 75 Q CB -0.020 28.404 28.738 -0.523 0.000 0.907 75 Q HN 0.536 nan 8.270 nan 0.000 0.418 76 K N 0.154 120.314 120.400 -0.399 0.000 2.155 76 K HA 0.096 4.417 4.320 0.000 0.000 0.203 76 K C 2.061 178.545 176.600 -0.193 0.000 1.052 76 K CA 1.311 57.453 56.287 -0.241 0.000 0.948 76 K CB -0.880 31.536 32.500 -0.140 0.000 0.728 76 K HN 0.510 nan 8.250 nan 0.000 0.448 77 A N 1.180 123.828 122.820 -0.287 0.000 1.855 77 A HA 0.286 4.606 4.320 0.000 0.000 0.215 77 A C 2.804 180.296 177.584 -0.153 0.000 1.191 77 A CA 2.027 53.864 52.037 -0.333 0.000 0.613 77 A CB -0.950 17.834 19.000 -0.360 0.000 0.829 77 A HN 0.811 nan 8.150 nan 0.000 0.442 78 A N -0.484 122.241 122.820 -0.159 0.000 1.841 78 A HA -0.042 4.278 4.320 0.000 0.000 0.216 78 A C 1.915 179.572 177.584 0.122 0.000 1.199 78 A CA 1.783 53.785 52.037 -0.059 0.000 0.621 78 A CB -1.020 17.931 19.000 -0.082 0.000 0.835 78 A HN 0.420 nan 8.150 nan 0.000 0.445 79 F N 0.370 120.309 119.950 -0.019 0.000 2.085 79 F HA -0.272 4.255 4.527 0.000 0.000 0.299 79 F C 2.075 177.938 175.800 0.104 0.000 1.096 79 F CA 1.577 59.660 58.000 0.137 0.000 1.227 79 F CB -1.485 37.583 39.000 0.113 0.000 0.983 79 F HN 0.509 nan 8.300 nan 0.000 0.482 80 D N -0.418 120.125 120.400 0.238 0.000 2.103 80 D HA -0.211 4.430 4.640 0.000 0.000 0.190 80 D C 2.226 178.590 176.300 0.106 0.000 0.997 80 D CA 1.881 55.974 54.000 0.155 0.000 0.833 80 D CB -0.236 40.618 40.800 0.090 0.000 0.961 80 D HN 0.163 nan 8.370 nan 0.000 0.447 81 A N -0.040 122.815 122.820 0.057 0.000 1.877 81 A HA -0.119 4.202 4.320 0.000 0.000 0.216 81 A C 2.422 179.955 177.584 -0.085 0.000 1.186 81 A CA 1.241 53.279 52.037 0.000 0.000 0.620 81 A CB -0.949 18.037 19.000 -0.023 0.000 0.822 81 A HN 0.382 nan 8.150 nan 0.000 0.443 82 L N -0.742 120.369 121.223 -0.186 0.000 1.970 82 L HA -0.212 4.128 4.340 0.000 0.000 0.212 82 L C 2.863 179.517 176.870 -0.360 0.000 1.071 82 L CA 2.022 56.606 54.840 -0.426 0.000 0.751 82 L CB -1.155 40.378 42.059 -0.875 0.000 0.889 82 L HN 0.385 nan 8.230 nan 0.000 0.432 83 T N -0.517 113.912 114.554 -0.208 0.000 2.680 83 T HA -0.246 4.104 4.350 0.000 0.000 0.268 83 T C 1.945 176.667 174.700 0.037 0.000 1.033 83 T CA 1.400 63.550 62.100 0.084 0.000 1.152 83 T CB -0.151 68.906 68.868 0.316 0.000 0.859 83 T HN 0.159 nan 8.240 nan 0.000 0.452 84 K N 1.304 121.714 120.400 0.016 0.000 2.031 84 K HA 0.187 4.507 4.320 0.000 0.000 0.205 84 K C 2.372 178.967 176.600 -0.009 0.000 1.049 84 K CA 1.104 57.401 56.287 0.015 0.000 0.939 84 K CB -0.745 31.768 32.500 0.022 0.000 0.717 84 K HN 0.374 nan 8.250 nan 0.000 0.438 85 A N 0.656 123.452 122.820 -0.040 0.000 2.263 85 A HA 0.121 4.441 4.320 0.000 0.000 0.205 85 A C 1.143 178.722 177.584 -0.009 0.000 1.226 85 A CA 1.046 53.060 52.037 -0.037 0.000 0.810 85 A CB -1.002 17.953 19.000 -0.075 0.000 0.784 85 A HN 0.428 nan 8.150 nan 0.000 0.486 86 G N -1.687 107.109 108.800 -0.007 0.000 2.283 86 G HA2 -0.373 3.587 3.960 0.000 0.000 0.280 86 G HA3 -0.373 3.587 3.960 0.000 0.000 0.280 86 G C 0.432 175.331 174.900 -0.001 0.000 1.029 86 G CA 0.712 45.815 45.100 0.004 0.000 0.840 86 G HN 1.055 nan 8.290 nan 0.000 0.505 87 F N -0.278 119.544 119.950 -0.214 0.000 2.262 87 F HA 0.449 4.976 4.527 0.000 0.000 0.292 87 F C 1.380 177.073 175.800 -0.179 0.000 1.081 87 F CA 0.928 58.773 58.000 -0.259 0.000 1.355 87 F CB -0.009 38.744 39.000 -0.412 0.000 1.069 87 F HN 0.348 nan 8.300 nan 0.000 0.506 88 W N 0.436 121.581 121.300 -0.259 0.000 2.804 88 W HA 0.571 5.231 4.660 0.000 0.000 0.352 88 W C 0.209 176.645 176.519 -0.139 0.000 1.153 88 W CA -1.487 55.672 57.345 -0.309 0.000 1.119 88 W CB -0.205 29.082 29.460 -0.287 0.000 1.448 88 W HN -0.111 nan 8.180 nan 0.000 0.600 89 L N 0.152 121.518 121.223 0.238 0.000 2.022 89 L HA 0.073 4.413 4.340 0.000 0.000 0.204 89 L C 0.250 177.219 176.870 0.164 0.000 1.076 89 L CA 1.390 56.306 54.840 0.127 0.000 0.749 89 L CB -0.456 41.616 42.059 0.022 0.000 0.903 89 L HN 0.474 nan 8.230 nan 0.000 0.439 90 D N -0.948 119.480 120.400 0.047 0.000 2.780 90 D HA 0.078 4.718 4.640 0.000 0.000 0.242 90 D C -0.084 176.014 176.300 -0.336 0.000 1.135 90 D CA -0.572 53.414 54.000 -0.023 0.000 0.859 90 D CB 1.552 42.318 40.800 -0.057 0.000 1.530 90 D HN 0.112 nan 8.370 nan 0.000 0.493 91 D N 2.449 122.708 120.400 -0.234 0.000 2.354 91 D HA -0.130 4.510 4.640 0.000 0.000 0.216 91 D C 1.589 177.573 176.300 -0.527 0.000 0.970 91 D CA 0.937 54.611 54.000 -0.545 0.000 0.905 91 D CB -0.460 40.285 40.800 -0.091 0.000 0.903 91 D HN 0.326 nan 8.370 nan 0.000 0.508 92 A N 0.543 123.168 122.820 -0.325 0.000 1.986 92 A HA -0.311 4.010 4.320 0.000 0.000 0.220 92 A C 2.206 179.593 177.584 -0.327 0.000 1.171 92 A CA 1.758 53.644 52.037 -0.252 0.000 0.640 92 A CB -0.862 18.043 19.000 -0.159 0.000 0.811 92 A HN 0.305 nan 8.150 nan 0.000 0.451 93 Q N -0.568 118.950 119.800 -0.470 0.000 2.234 93 Q HA -0.057 4.284 4.340 0.000 0.000 0.206 93 Q C 0.195 175.935 176.000 -0.433 0.000 0.980 93 Q CA 0.759 56.296 55.803 -0.443 0.000 0.869 93 Q CB -0.305 28.112 28.738 -0.535 0.000 0.912 93 Q HN 0.464 nan 8.270 nan 0.000 0.436 94 V N 1.356 120.923 119.914 -0.578 0.000 2.521 94 V HA -0.016 4.104 4.120 0.000 0.000 0.286 94 V C 0.926 176.919 176.094 -0.168 0.000 1.034 94 V CA 0.295 62.331 62.300 -0.439 0.000 1.045 94 V CB 1.214 32.638 31.823 -0.664 0.000 0.974 94 V HN 0.223 nan 8.190 nan 0.000 0.480 95 V N 0.205 120.080 119.914 -0.065 0.000 3.539 95 V HA 0.443 4.564 4.120 0.000 0.000 0.262 95 V C 0.360 176.488 176.094 0.057 0.000 1.381 95 V CA 0.316 62.614 62.300 -0.003 0.000 1.060 95 V CB 0.801 32.607 31.823 -0.029 0.000 0.842 95 V HN 0.788 nan 8.190 nan 0.000 0.445 96 D N 0.813 121.269 120.400 0.093 0.000 2.686 96 D HA 0.338 4.978 4.640 0.000 0.000 0.249 96 D C -1.771 174.670 176.300 0.234 0.000 1.260 96 D CA -0.260 53.805 54.000 0.109 0.000 0.910 96 D CB 2.286 43.121 40.800 0.059 0.000 1.323 96 D HN 0.518 nan 8.370 nan 0.000 0.561 97 Y N 1.023 121.384 120.300 0.102 0.000 2.373 97 Y HA 0.584 5.134 4.550 0.001 0.000 0.336 97 Y C -0.756 175.208 175.900 0.106 0.000 0.979 97 Y CA -1.238 56.956 58.100 0.157 0.000 1.080 97 Y CB 1.137 39.789 38.460 0.321 0.000 1.190 97 Y HN 0.105 nan 8.280 nan 0.000 0.446 98 R N 3.012 123.585 120.500 0.121 0.000 2.308 98 R HA 0.644 4.984 4.340 0.000 0.000 0.305 98 R C -1.339 175.058 176.300 0.161 0.000 1.053 98 R CA -0.594 55.542 56.100 0.059 0.000 0.957 98 R CB 1.265 31.597 30.300 0.053 0.000 1.022 98 R HN 0.755 nan 8.270 nan 0.000 0.461 99 V N 5.110 125.093 119.914 0.114 0.000 2.483 99 V HA 0.431 4.552 4.120 0.000 0.000 0.295 99 V C -0.610 175.511 176.094 0.045 0.000 1.035 99 V CA -0.535 61.822 62.300 0.096 0.000 0.896 99 V CB 1.930 33.803 31.823 0.083 0.000 0.986 99 V HN 0.470 nan 8.190 nan 0.000 0.447 100 V N 4.750 124.688 119.914 0.039 0.000 2.623 100 V HA 0.396 4.516 4.120 0.000 0.000 0.304 100 V C -0.227 175.868 176.094 0.001 0.000 1.054 100 V CA -1.152 61.158 62.300 0.018 0.000 0.882 100 V CB 2.001 33.836 31.823 0.020 0.000 1.002 100 V HN 0.871 nan 8.190 nan 0.000 0.424 101 K N 5.218 125.614 120.400 -0.007 0.000 2.349 101 K HA 0.459 4.779 4.320 0.000 0.000 0.288 101 K C -0.483 176.072 176.600 -0.074 0.000 1.058 101 K CA -0.188 56.090 56.287 -0.015 0.000 0.953 101 K CB 0.492 32.995 32.500 0.005 0.000 0.997 101 K HN 0.473 nan 8.250 nan 0.000 0.477 102 M N 5.829 125.332 119.600 -0.161 0.000 2.404 102 M HA 0.371 4.851 4.480 0.000 0.000 0.338 102 M C -2.136 174.033 176.300 -0.218 0.000 1.150 102 M CA -2.883 52.224 55.300 -0.321 0.000 1.016 102 M CB 0.855 32.916 32.600 -0.897 0.000 1.672 102 M HN 0.507 nan 8.290 nan 0.000 0.448 103 P HA -0.093 nan 4.420 nan 0.000 0.275 103 P C -0.690 176.608 177.300 -0.002 0.000 1.212 103 P CA 0.091 63.162 63.100 -0.047 0.000 0.793 103 P CB 0.047 31.735 31.700 -0.020 0.000 0.820 104 V N -0.624 119.297 119.914 0.012 0.000 2.686 104 V HA 0.650 4.771 4.120 0.000 0.000 0.295 104 V C 0.562 176.671 176.094 0.026 0.000 1.057 104 V CA -0.016 62.287 62.300 0.006 0.000 1.012 104 V CB 1.224 33.035 31.823 -0.021 0.000 1.006 104 V HN 0.711 nan 8.190 nan 0.000 0.477 105 T N 1.702 116.257 114.554 0.001 0.000 3.578 105 T HA 0.532 4.882 4.350 0.000 0.000 0.343 105 T C -0.365 174.297 174.700 -0.063 0.000 1.126 105 T CA 0.047 62.141 62.100 -0.009 0.000 1.092 105 T CB 0.856 69.742 68.868 0.029 0.000 1.160 105 T HN 1.425 nan 8.240 nan 0.000 0.469 106 K N 1.668 122.028 120.400 -0.066 0.000 2.510 106 K HA 0.399 4.720 4.320 0.000 0.000 0.272 106 K C 1.606 178.150 176.600 -0.092 0.000 1.025 106 K CA 1.197 57.433 56.287 -0.085 0.000 1.134 106 K CB -1.354 31.111 32.500 -0.058 0.000 0.827 106 K HN 2.265 nan 8.250 nan 0.000 0.485 107 G N 0.615 109.334 108.800 -0.134 0.000 2.729 107 G HA2 0.266 4.226 3.960 0.000 0.000 0.216 107 G HA3 0.266 4.226 3.960 0.000 0.000 0.216 107 G C 1.396 176.182 174.900 -0.189 0.000 1.252 107 G CA 0.962 45.990 45.100 -0.120 0.000 0.751 107 G HN 2.890 nan 8.290 nan 0.000 0.527 108 G N -1.339 107.365 108.800 -0.160 0.000 2.721 108 G HA2 0.548 4.509 3.960 0.000 0.000 0.686 108 G HA3 0.548 4.509 3.960 0.000 0.000 0.686 108 G C -0.489 174.552 174.900 0.235 0.000 1.236 108 G CA 1.015 46.038 45.100 -0.127 0.000 0.786 108 G HN 2.677 nan 8.290 nan 0.000 0.616 109 R N 0.811 121.539 120.500 0.381 0.000 2.651 109 R HA 0.897 5.237 4.340 0.000 0.000 0.278 109 R C -0.644 175.844 176.300 0.314 0.000 1.010 109 R CA -0.260 55.989 56.100 0.249 0.000 0.896 109 R CB 1.350 31.626 30.300 -0.041 0.000 1.211 109 R HN 1.291 nan 8.270 nan 0.000 0.456 110 L N 1.469 122.792 121.223 0.166 0.000 2.329 110 L HA 0.652 4.992 4.340 0.000 0.000 0.279 110 L C -0.085 176.822 176.870 0.060 0.000 1.014 110 L CA -0.777 54.126 54.840 0.105 0.000 0.814 110 L CB 2.268 44.321 42.059 -0.010 0.000 1.257 110 L HN 0.786 nan 8.230 nan 0.000 0.424 111 E N 4.071 124.327 120.200 0.094 0.000 2.260 111 E HA 0.526 4.876 4.350 0.000 0.000 0.266 111 E C -1.562 175.087 176.600 0.082 0.000 0.887 111 E CA -0.684 55.757 56.400 0.069 0.000 0.777 111 E CB 2.470 32.221 29.700 0.084 0.000 1.205 111 E HN 0.264 nan 8.360 nan 0.000 0.414 112 L N 2.490 123.746 121.223 0.056 0.000 2.356 112 L HA 0.494 4.834 4.340 0.000 0.000 0.277 112 L C -0.216 176.719 176.870 0.109 0.000 0.996 112 L CA -0.611 54.276 54.840 0.079 0.000 0.822 112 L CB 1.504 43.578 42.059 0.026 0.000 1.256 112 L HN 0.517 nan 8.230 nan 0.000 0.413 113 T N 4.650 119.290 114.554 0.144 0.000 2.772 113 T HA 0.714 5.064 4.350 0.000 0.000 0.288 113 T C 0.048 174.877 174.700 0.215 0.000 0.994 113 T CA -0.207 61.990 62.100 0.162 0.000 0.951 113 T CB 1.109 70.055 68.868 0.130 0.000 0.933 113 T HN 0.313 nan 8.240 nan 0.000 0.447 114 I N 2.548 123.285 120.570 0.278 0.000 2.436 114 I HA 0.424 4.594 4.170 0.000 0.000 0.289 114 I C -0.067 176.262 176.117 0.353 0.000 1.010 114 I CA -0.749 60.750 61.300 0.332 0.000 1.098 114 I CB 2.041 40.299 38.000 0.431 0.000 1.266 114 I HN 0.445 nan 8.210 nan 0.000 0.434 115 T N 3.534 118.240 114.554 0.253 0.000 2.864 115 T HA 0.292 4.642 4.350 0.000 0.000 0.310 115 T C -0.350 174.452 174.700 0.170 0.000 1.040 115 T CA -0.862 61.368 62.100 0.218 0.000 0.977 115 T CB 0.524 69.475 68.868 0.137 0.000 0.976 115 T HN 0.650 nan 8.240 nan 0.000 0.459 116 E N 3.923 124.240 120.200 0.195 0.000 2.606 116 E HA 0.041 4.391 4.350 0.000 0.000 0.248 116 E C -0.076 176.571 176.600 0.078 0.000 1.005 116 E CA 0.148 56.614 56.400 0.109 0.000 0.946 116 E CB 0.097 29.870 29.700 0.122 0.000 0.928 116 E HN 0.595 nan 8.360 nan 0.000 0.494 117 M N 3.644 123.271 119.600 0.044 0.000 3.213 117 M HA 0.175 4.655 4.480 0.000 0.000 0.275 117 M C 0.872 177.183 176.300 0.018 0.000 1.424 117 M CA -0.430 54.888 55.300 0.030 0.000 1.561 117 M CB -0.147 32.465 32.600 0.019 0.000 1.109 117 M HN 0.803 nan 8.290 nan 0.000 0.552 118 G N 0.000 108.815 108.800 0.024 0.000 5.446 118 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 118 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 118 G CA 0.000 45.110 45.100 0.016 0.000 0.502 118 G HN 0.000 nan 8.290 nan 0.000 0.925