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 1g7l_1_A DATA FIRST_RESID 1 DATA SEQUENCE DIVLTQSPAS LSASVGETVT ITcRASGNIH NYLAWYQQKQ GKSPQLLVYY DATA SEQUENCE TTTLADGVPS RFSGSGSGTQ YSLKINSLQP EDFGSYYcQH FSSTPRTFGG DATA SEQUENCE GTKLEIK 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.295 176.300 -0.009 0.000 2.045 1 D CA 0.000 54.004 54.000 0.007 0.000 0.868 1 D CB 0.000 40.812 40.800 0.020 0.000 0.688 2 I N 1.055 121.605 120.570 -0.034 0.000 2.496 2 I HA 0.239 4.413 4.170 0.007 0.000 0.285 2 I C 0.011 176.101 176.117 -0.044 0.000 1.080 2 I CA -0.245 60.987 61.300 -0.113 0.000 1.404 2 I CB 0.802 38.575 38.000 -0.378 0.000 1.403 2 I HN -0.037 nan 8.210 nan 0.000 0.539 3 V N 7.666 127.560 119.914 -0.032 0.000 2.628 3 V HA 0.442 4.567 4.120 0.007 0.000 0.306 3 V C -0.030 176.072 176.094 0.013 0.000 1.045 3 V CA -0.682 61.626 62.300 0.014 0.000 0.905 3 V CB 2.100 33.936 31.823 0.021 0.000 0.997 3 V HN 0.456 nan 8.190 nan 0.000 0.436 4 L N 3.282 124.532 121.223 0.045 0.000 2.317 4 L HA 0.600 4.944 4.340 0.007 0.000 0.281 4 L C -0.050 176.861 176.870 0.068 0.000 1.024 4 L CA -0.248 54.620 54.840 0.047 0.000 0.810 4 L CB 1.989 44.077 42.059 0.049 0.000 1.240 4 L HN 0.583 nan 8.230 nan 0.000 0.427 5 T N 2.448 117.044 114.554 0.070 0.000 2.788 5 T HA 0.278 4.633 4.350 0.007 0.000 0.296 5 T C -0.474 174.288 174.700 0.104 0.000 1.009 5 T CA -0.410 61.738 62.100 0.080 0.000 0.949 5 T CB 1.278 70.185 68.868 0.065 0.000 0.946 5 T HN 0.485 nan 8.240 nan 0.000 0.453 6 Q N 2.659 122.530 119.800 0.120 0.000 2.282 6 Q HA 0.642 4.986 4.340 0.007 0.000 0.260 6 Q C -0.748 175.330 176.000 0.129 0.000 0.964 6 Q CA -0.585 55.311 55.803 0.155 0.000 0.880 6 Q CB 0.890 29.738 28.738 0.183 0.000 1.286 6 Q HN 0.790 nan 8.270 nan 0.000 0.445 7 S N 3.307 119.087 115.700 0.133 0.000 2.556 7 S HA 0.722 5.197 4.470 0.007 0.000 0.271 7 S C -2.864 171.784 174.600 0.079 0.000 1.135 7 S CA -1.272 56.983 58.200 0.091 0.000 0.858 7 S CB 2.017 65.260 63.200 0.071 0.000 1.114 7 S HN 0.528 nan 8.310 nan 0.000 0.468 8 P HA 0.412 nan 4.420 nan 0.000 0.279 8 P C 0.645 177.976 177.300 0.051 0.000 1.276 8 P CA -0.474 62.653 63.100 0.045 0.000 0.801 8 P CB 0.808 32.525 31.700 0.029 0.000 1.127 9 A N 0.551 123.399 122.820 0.046 0.000 1.968 9 A HA 0.060 4.385 4.320 0.007 0.000 0.217 9 A C 1.093 178.702 177.584 0.042 0.000 1.169 9 A CA 1.616 53.680 52.037 0.045 0.000 0.638 9 A CB -0.835 18.191 19.000 0.043 0.000 0.812 9 A HN 0.743 nan 8.150 nan 0.000 0.446 10 S N -2.352 113.373 115.700 0.042 0.000 2.596 10 S HA 0.753 5.228 4.470 0.007 0.000 0.270 10 S C -1.222 173.405 174.600 0.045 0.000 1.155 10 S CA -0.762 57.468 58.200 0.050 0.000 0.827 10 S CB 1.234 64.464 63.200 0.050 0.000 1.130 10 S HN 0.276 nan 8.310 nan 0.000 0.467 11 L N 1.276 122.534 121.223 0.058 0.000 2.464 11 L HA 0.600 4.944 4.340 0.007 0.000 0.266 11 L C -0.887 176.034 176.870 0.085 0.000 0.965 11 L CA -0.489 54.380 54.840 0.048 0.000 0.833 11 L CB 2.659 44.728 42.059 0.017 0.000 1.296 11 L HN 0.797 nan 8.230 nan 0.000 0.405 12 S N 2.125 117.870 115.700 0.074 0.000 2.474 12 S HA 0.870 5.344 4.470 0.007 0.000 0.321 12 S C -0.370 174.292 174.600 0.105 0.000 1.080 12 S CA -0.505 57.755 58.200 0.099 0.000 1.106 12 S CB 1.633 64.868 63.200 0.059 0.000 0.984 12 S HN 0.674 nan 8.310 nan 0.000 0.464 13 A N 2.668 125.602 122.820 0.190 0.000 2.593 13 A HA 0.896 5.221 4.320 0.007 0.000 0.290 13 A C -0.656 177.087 177.584 0.264 0.000 1.126 13 A CA -0.767 51.364 52.037 0.156 0.000 0.695 13 A CB 1.427 20.467 19.000 0.066 0.000 1.290 13 A HN 0.581 nan 8.150 nan 0.000 0.414 14 S N -0.458 115.345 115.700 0.172 0.000 2.578 14 S HA 0.562 5.037 4.470 0.007 0.000 0.301 14 S C -0.102 174.599 174.600 0.170 0.000 1.091 14 S CA -0.584 57.731 58.200 0.192 0.000 1.032 14 S CB 1.614 64.866 63.200 0.088 0.000 1.064 14 S HN 0.779 nan 8.310 nan 0.000 0.508 15 V N 2.324 122.365 119.914 0.212 0.000 2.720 15 V HA 0.293 4.418 4.120 0.007 0.000 0.307 15 V C 1.576 177.692 176.094 0.037 0.000 1.071 15 V CA 1.873 64.246 62.300 0.122 0.000 1.199 15 V CB -0.066 31.839 31.823 0.136 0.000 0.900 15 V HN 1.325 nan 8.190 nan 0.000 0.494 16 G N 3.228 112.018 108.800 -0.015 0.000 2.284 16 G HA2 -0.201 3.764 3.960 0.007 0.000 0.230 16 G HA3 -0.201 3.764 3.960 0.007 0.000 0.230 16 G C 0.155 175.023 174.900 -0.053 0.000 1.021 16 G CA 0.207 45.288 45.100 -0.032 0.000 0.619 16 G HN 0.668 nan 8.290 nan 0.000 0.510 17 E N 0.665 120.835 120.200 -0.049 0.000 2.392 17 E HA 0.511 4.866 4.350 0.007 0.000 0.256 17 E C -0.257 176.275 176.600 -0.112 0.000 1.145 17 E CA 0.449 56.811 56.400 -0.063 0.000 0.929 17 E CB 0.571 30.247 29.700 -0.040 0.000 0.998 17 E HN 0.131 nan 8.360 nan 0.000 0.442 18 T N 1.118 115.605 114.554 -0.111 0.000 2.792 18 T HA 0.439 4.793 4.350 0.007 0.000 0.280 18 T C -0.727 173.885 174.700 -0.146 0.000 0.990 18 T CA -0.726 61.286 62.100 -0.146 0.000 0.960 18 T CB 0.947 69.740 68.868 -0.124 0.000 0.939 18 T HN 0.328 nan 8.240 nan 0.000 0.439 19 V N 1.024 120.821 119.914 -0.194 0.000 3.001 19 V HA 0.945 5.069 4.120 0.007 0.000 0.314 19 V C -0.514 175.453 176.094 -0.212 0.000 1.099 19 V CA -0.733 61.457 62.300 -0.183 0.000 0.989 19 V CB 2.221 33.926 31.823 -0.197 0.000 1.040 19 V HN 0.770 nan 8.190 nan 0.000 0.434 20 T N 3.957 118.407 114.554 -0.174 0.000 2.881 20 T HA 0.718 5.072 4.350 0.007 0.000 0.290 20 T C -0.596 174.011 174.700 -0.155 0.000 1.000 20 T CA -0.157 61.836 62.100 -0.177 0.000 0.978 20 T CB 1.296 70.092 68.868 -0.120 0.000 0.997 20 T HN 0.694 nan 8.240 nan 0.000 0.443 21 I N 3.038 123.485 120.570 -0.205 0.000 2.474 21 I HA 0.495 4.669 4.170 0.007 0.000 0.294 21 I C 0.595 176.724 176.117 0.019 0.000 1.005 21 I CA -0.819 60.416 61.300 -0.109 0.000 1.113 21 I CB 2.209 40.099 38.000 -0.183 0.000 1.289 21 I HN 0.672 nan 8.210 nan 0.000 0.436 22 T N 1.552 116.201 114.554 0.159 0.000 2.940 22 T HA 0.657 5.011 4.350 0.007 0.000 0.288 22 T C -0.754 174.172 174.700 0.377 0.000 1.033 22 T CA -0.631 61.624 62.100 0.259 0.000 1.033 22 T CB 1.684 70.639 68.868 0.145 0.000 1.079 22 T HN 0.616 nan 8.240 nan 0.000 0.496 23 c N 2.105 120.938 118.600 0.389 0.000 2.599 23 c HA 0.610 5.184 4.570 0.007 0.000 0.354 23 c C -0.150 174.082 174.090 0.238 0.000 1.092 23 c CA -0.823 55.661 56.329 0.259 0.000 1.280 23 c CB 0.731 43.299 42.510 0.097 0.000 1.829 23 c HN 0.939 nan 8.230 nan 0.000 0.454 24 R N 2.103 122.699 120.500 0.160 0.000 2.562 24 R HA 0.808 5.153 4.340 0.007 0.000 0.298 24 R C -0.462 175.894 176.300 0.093 0.000 0.961 24 R CA -0.324 55.862 56.100 0.143 0.000 0.881 24 R CB 1.980 32.333 30.300 0.089 0.000 1.159 24 R HN 0.743 nan 8.270 nan 0.000 0.450 25 A N 0.928 123.800 122.820 0.087 0.000 2.324 25 A HA 0.274 4.598 4.320 0.007 0.000 0.330 25 A C 1.037 178.616 177.584 -0.008 0.000 1.165 25 A CA -0.652 51.391 52.037 0.009 0.000 0.813 25 A CB 1.140 20.114 19.000 -0.044 0.000 1.197 25 A HN 0.878 nan 8.150 nan 0.000 0.484 26 S N 1.465 117.149 115.700 -0.026 0.000 2.465 26 S HA 0.188 4.663 4.470 0.007 0.000 0.241 26 S C 0.852 175.432 174.600 -0.034 0.000 1.000 26 S CA 0.814 59.001 58.200 -0.022 0.000 0.964 26 S CB -0.314 62.875 63.200 -0.019 0.000 0.763 26 S HN 1.654 nan 8.310 nan 0.000 0.512 27 G N 0.577 109.341 108.800 -0.060 0.000 2.660 27 G HA2 0.457 4.421 3.960 0.007 0.000 0.294 27 G HA3 0.457 4.421 3.960 0.007 0.000 0.294 27 G C -1.367 173.485 174.900 -0.081 0.000 1.369 27 G CA -0.971 44.092 45.100 -0.062 0.000 0.912 27 G HN 0.096 nan 8.290 nan 0.000 0.479 28 N N 0.513 119.155 118.700 -0.096 0.000 2.411 28 N HA -0.017 4.727 4.740 0.007 0.000 0.265 28 N C 1.271 176.643 175.510 -0.231 0.000 1.266 28 N CA -0.083 52.842 53.050 -0.209 0.000 0.889 28 N CB 0.405 38.687 38.487 -0.342 0.000 1.069 28 N HN 0.532 nan 8.380 nan 0.000 0.476 29 I N 0.399 120.902 120.570 -0.113 0.000 3.941 29 I HA 0.203 4.377 4.170 0.007 0.000 0.335 29 I C -0.219 176.041 176.117 0.238 0.000 1.402 29 I CA -0.430 60.895 61.300 0.042 0.000 1.112 29 I CB -0.278 37.702 38.000 -0.034 0.000 1.043 29 I HN 0.429 nan 8.210 nan 0.000 0.395 30 H N 2.682 121.885 119.070 0.221 0.000 2.557 30 H HA -0.204 4.356 4.556 0.007 0.000 0.319 30 H C 0.296 175.675 175.328 0.086 0.000 1.102 30 H CA 0.928 57.103 56.048 0.212 0.000 1.126 30 H CB -1.628 28.314 29.762 0.299 0.000 1.498 30 H HN 0.783 nan 8.280 nan 0.000 0.411 31 N N -2.563 116.194 118.700 0.095 0.000 2.936 31 N HA -0.235 4.509 4.740 0.007 0.000 0.236 31 N C -0.335 174.882 175.510 -0.488 0.000 0.930 31 N CA 1.383 54.277 53.050 -0.259 0.000 0.966 31 N CB -1.401 36.635 38.487 -0.751 0.000 1.090 31 N HN 0.550 nan 8.380 nan 0.000 0.592 32 Y N 0.987 121.302 120.300 0.026 0.000 2.623 32 Y HA 0.401 4.955 4.550 0.007 0.000 0.341 32 Y C 0.532 176.462 175.900 0.051 0.000 1.292 32 Y CA -0.160 58.044 58.100 0.173 0.000 1.840 32 Y CB 0.116 38.760 38.460 0.307 0.000 1.865 32 Y HN 0.122 nan 8.280 nan 0.000 0.440 33 L N 1.722 122.912 121.223 -0.055 0.000 2.436 33 L HA 0.910 5.254 4.340 0.007 0.000 0.268 33 L C -0.966 175.829 176.870 -0.125 0.000 0.974 33 L CA -0.529 54.185 54.840 -0.211 0.000 0.826 33 L CB 1.495 43.099 42.059 -0.759 0.000 1.291 33 L HN 0.252 nan 8.230 nan 0.000 0.406 34 A N 3.325 126.090 122.820 -0.091 0.000 2.384 34 A HA 0.870 5.194 4.320 0.007 0.000 0.312 34 A C -2.042 175.336 177.584 -0.343 0.000 1.113 34 A CA -0.484 51.489 52.037 -0.106 0.000 0.779 34 A CB 0.903 19.905 19.000 0.003 0.000 1.307 34 A HN 0.718 nan 8.150 nan 0.000 0.436 35 W N -0.378 120.798 121.300 -0.206 0.000 2.736 35 W HA 0.679 5.342 4.660 0.005 0.000 0.335 35 W C -1.250 175.087 176.519 -0.303 0.000 1.059 35 W CA 0.030 57.324 57.345 -0.085 0.000 1.226 35 W CB 1.554 31.047 29.460 0.055 0.000 1.416 35 W HN 0.611 nan 8.180 nan 0.000 0.505 36 Y N 0.815 121.410 120.300 0.492 0.000 2.536 36 Y HA 0.415 4.970 4.550 0.008 0.000 0.347 36 Y C -0.079 175.958 175.900 0.228 0.000 1.000 36 Y CA -1.427 56.860 58.100 0.312 0.000 1.051 36 Y CB 2.088 40.710 38.460 0.271 0.000 1.259 36 Y HN 0.320 nan 8.280 nan 0.000 0.468 37 Q N 2.269 122.172 119.800 0.172 0.000 2.309 37 Q HA 0.456 4.801 4.340 0.007 0.000 0.264 37 Q C -1.595 174.365 176.000 -0.067 0.000 1.008 37 Q CA -0.910 54.757 55.803 -0.225 0.000 0.853 37 Q CB 2.165 30.718 28.738 -0.309 0.000 1.314 37 Q HN 0.817 nan 8.270 nan 0.000 0.448 38 Q N 3.215 122.945 119.800 -0.116 0.000 2.275 38 Q HA 0.325 4.670 4.340 0.007 0.000 0.266 38 Q C -1.355 174.633 176.000 -0.021 0.000 1.002 38 Q CA -0.838 54.965 55.803 -0.001 0.000 0.761 38 Q CB 1.322 30.127 28.738 0.112 0.000 1.255 38 Q HN 0.429 nan 8.270 nan 0.000 0.446 39 K N 1.646 122.044 120.400 -0.005 0.000 2.118 39 K HA 0.267 4.592 4.320 0.007 0.000 0.264 39 K C -0.056 176.559 176.600 0.026 0.000 1.000 39 K CA -0.101 56.197 56.287 0.018 0.000 0.929 39 K CB 0.735 33.251 32.500 0.027 0.000 1.021 39 K HN 0.809 nan 8.250 nan 0.000 0.463 40 Q N 0.356 120.177 119.800 0.035 0.000 2.269 40 Q HA 0.286 4.631 4.340 0.007 0.000 0.300 40 Q C 1.148 177.160 176.000 0.019 0.000 1.070 40 Q CA 0.868 56.689 55.803 0.030 0.000 0.957 40 Q CB -0.948 27.809 28.738 0.032 0.000 1.131 40 Q HN 0.871 nan 8.270 nan 0.000 0.377 41 G N 0.913 109.721 108.800 0.012 0.000 2.153 41 G HA2 -0.196 3.769 3.960 0.007 0.000 0.252 41 G HA3 -0.196 3.769 3.960 0.007 0.000 0.252 41 G C 0.248 175.148 174.900 -0.000 0.000 0.994 41 G CA 0.590 45.692 45.100 0.004 0.000 0.698 41 G HN 0.721 nan 8.290 nan 0.000 0.521 42 K N -0.169 120.231 120.400 0.000 0.000 2.352 42 K HA 0.704 5.028 4.320 0.007 0.000 0.240 42 K C 0.173 176.763 176.600 -0.016 0.000 1.017 42 K CA -0.609 55.676 56.287 -0.004 0.000 0.851 42 K CB 1.475 33.978 32.500 0.006 0.000 1.261 42 K HN 0.098 nan 8.250 nan 0.000 0.451 43 S N 1.952 117.641 115.700 -0.020 0.000 2.601 43 S HA 0.381 4.855 4.470 0.007 0.000 0.271 43 S C -2.327 172.256 174.600 -0.028 0.000 1.305 43 S CA -1.039 57.137 58.200 -0.040 0.000 1.022 43 S CB 0.697 63.875 63.200 -0.036 0.000 0.940 43 S HN 0.281 nan 8.310 nan 0.000 0.525 44 P HA 0.174 nan 4.420 nan 0.000 0.269 44 P C -0.786 176.552 177.300 0.063 0.000 1.209 44 P CA -0.144 62.948 63.100 -0.014 0.000 0.776 44 P CB 0.402 32.006 31.700 -0.160 0.000 0.876 45 Q N 1.300 121.196 119.800 0.159 0.000 2.356 45 Q HA 0.366 4.710 4.340 0.007 0.000 0.270 45 Q C -0.736 175.450 176.000 0.310 0.000 1.058 45 Q CA -1.156 54.758 55.803 0.185 0.000 0.802 45 Q CB 2.185 30.973 28.738 0.084 0.000 1.303 45 Q HN 0.320 nan 8.270 nan 0.000 0.444 46 L N 2.551 123.962 121.223 0.314 0.000 2.499 46 L HA 0.032 4.377 4.340 0.007 0.000 0.273 46 L C 0.178 177.074 176.870 0.043 0.000 1.195 46 L CA 0.836 55.784 54.840 0.180 0.000 0.882 46 L CB 0.080 42.235 42.059 0.160 0.000 1.133 46 L HN 0.781 nan 8.230 nan 0.000 0.483 47 L N 4.294 125.502 121.223 -0.026 0.000 2.515 47 L HA 0.329 4.674 4.340 0.007 0.000 0.202 47 L C -0.453 176.408 176.870 -0.014 0.000 1.056 47 L CA 0.087 54.885 54.840 -0.070 0.000 0.847 47 L CB 0.636 42.636 42.059 -0.099 0.000 1.131 47 L HN 0.426 nan 8.230 nan 0.000 0.484 48 V N -0.726 119.223 119.914 0.058 0.000 2.888 48 V HA 0.338 4.462 4.120 0.007 0.000 0.309 48 V C -1.437 174.739 176.094 0.136 0.000 1.114 48 V CA -0.785 61.573 62.300 0.098 0.000 0.940 48 V CB 1.821 33.758 31.823 0.190 0.000 1.021 48 V HN 0.217 nan 8.190 nan 0.000 0.426 49 Y N 1.432 121.754 120.300 0.037 0.000 2.576 49 Y HA 0.752 5.303 4.550 0.001 0.000 0.346 49 Y C -0.271 175.690 175.900 0.102 0.000 1.018 49 Y CA -2.072 56.036 58.100 0.013 0.000 1.050 49 Y CB 0.886 39.322 38.460 -0.041 0.000 1.280 49 Y HN 0.597 nan 8.280 nan 0.000 0.474 50 Y N 2.335 122.676 120.300 0.068 0.000 3.108 50 Y HA -0.338 4.217 4.550 0.008 0.000 0.208 50 Y C 0.972 176.827 175.900 -0.075 0.000 1.245 50 Y CA 1.557 59.621 58.100 -0.060 0.000 1.171 50 Y CB -1.703 36.722 38.460 -0.058 0.000 1.331 50 Y HN 1.097 nan 8.280 nan 0.000 0.534 51 T N -2.904 111.584 114.554 -0.109 0.000 12.655 51 T HA -0.365 3.990 4.350 0.007 0.000 0.417 51 T C 0.953 175.696 174.700 0.070 0.000 1.457 51 T CA 3.110 65.218 62.100 0.013 0.000 2.398 51 T CB -1.384 67.465 68.868 -0.032 0.000 2.819 51 T HN 1.117 nan 8.240 nan 0.000 0.750 52 T N -1.104 113.425 114.554 -0.040 0.000 3.043 52 T HA 0.375 4.730 4.350 0.007 0.000 0.272 52 T C 0.311 174.944 174.700 -0.111 0.000 0.990 52 T CA 0.455 62.531 62.100 -0.040 0.000 0.897 52 T CB 0.549 69.395 68.868 -0.037 0.000 1.111 52 T HN 0.459 nan 8.240 nan 0.000 0.529 53 T N 3.914 118.307 114.554 -0.269 0.000 2.744 53 T HA 0.610 4.964 4.350 0.007 0.000 0.291 53 T C -0.332 174.166 174.700 -0.337 0.000 0.957 53 T CA -0.595 61.256 62.100 -0.415 0.000 1.002 53 T CB 0.888 69.216 68.868 -0.901 0.000 0.919 53 T HN 0.083 nan 8.240 nan 0.000 0.468 54 L N 2.998 124.143 121.223 -0.129 0.000 2.397 54 L HA 0.498 4.842 4.340 0.007 0.000 0.271 54 L C 0.964 177.864 176.870 0.051 0.000 1.148 54 L CA -0.142 54.682 54.840 -0.027 0.000 0.825 54 L CB -0.116 41.950 42.059 0.012 0.000 1.117 54 L HN 0.765 nan 8.230 nan 0.000 0.456 55 A N 1.858 124.738 122.820 0.099 0.000 2.366 55 A HA 0.257 4.581 4.320 0.007 0.000 0.249 55 A C -0.122 177.517 177.584 0.092 0.000 1.084 55 A CA -0.668 51.465 52.037 0.161 0.000 0.794 55 A CB -0.047 19.023 19.000 0.117 0.000 1.034 55 A HN 0.720 nan 8.150 nan 0.000 0.491 56 D N 0.262 120.716 120.400 0.089 0.000 2.525 56 D HA 0.340 4.984 4.640 0.007 0.000 0.235 56 D C 1.357 177.683 176.300 0.043 0.000 1.137 56 D CA 2.055 56.091 54.000 0.060 0.000 0.868 56 D CB 0.509 41.338 40.800 0.049 0.000 1.180 56 D HN 1.130 nan 8.370 nan 0.000 0.465 57 G N 1.118 109.942 108.800 0.040 0.000 2.179 57 G HA2 -0.273 3.691 3.960 0.007 0.000 0.260 57 G HA3 -0.273 3.691 3.960 0.007 0.000 0.260 57 G C 0.362 175.284 174.900 0.036 0.000 0.977 57 G CA 0.225 45.347 45.100 0.037 0.000 0.641 57 G HN 0.519 nan 8.290 nan 0.000 0.533 58 V N 3.745 123.675 119.914 0.026 0.000 2.488 58 V HA 0.415 4.539 4.120 0.007 0.000 0.277 58 V C -0.788 175.362 176.094 0.094 0.000 1.046 58 V CA -1.165 61.140 62.300 0.008 0.000 0.986 58 V CB 1.131 32.909 31.823 -0.076 0.000 0.989 58 V HN 0.310 nan 8.190 nan 0.000 0.475 59 P HA 0.048 nan 4.420 nan 0.000 0.267 59 P C 0.877 178.308 177.300 0.218 0.000 1.200 59 P CA 0.009 63.229 63.100 0.200 0.000 0.772 59 P CB 0.755 32.590 31.700 0.225 0.000 0.855 60 S N 2.741 118.508 115.700 0.111 0.000 2.500 60 S HA -0.185 4.289 4.470 0.007 0.000 0.239 60 S C 1.593 176.216 174.600 0.038 0.000 0.989 60 S CA 0.511 58.754 58.200 0.072 0.000 0.951 60 S CB -0.771 62.448 63.200 0.032 0.000 0.759 60 S HN 0.620 nan 8.310 nan 0.000 0.523 61 R N -0.216 120.282 120.500 -0.003 0.000 2.241 61 R HA 0.095 4.440 4.340 0.007 0.000 0.224 61 R C -0.357 175.796 176.300 -0.245 0.000 1.101 61 R CA 0.466 56.475 56.100 -0.153 0.000 0.995 61 R CB -0.674 29.477 30.300 -0.249 0.000 0.870 61 R HN 0.409 nan 8.270 nan 0.000 0.463 62 F N 2.106 122.011 119.950 -0.075 0.000 2.420 62 F HA 0.243 4.773 4.527 0.006 0.000 0.352 62 F C 0.428 176.165 175.800 -0.106 0.000 1.108 62 F CA -0.252 57.685 58.000 -0.105 0.000 1.162 62 F CB 1.577 40.535 39.000 -0.069 0.000 1.118 62 F HN 0.060 nan 8.300 nan 0.000 0.510 63 S N 2.115 117.825 115.700 0.017 0.000 2.547 63 S HA 0.876 5.351 4.470 0.007 0.000 0.281 63 S C -0.632 173.926 174.600 -0.070 0.000 1.118 63 S CA -0.754 57.433 58.200 -0.022 0.000 0.947 63 S CB 1.649 64.819 63.200 -0.049 0.000 1.053 63 S HN 0.888 nan 8.310 nan 0.000 0.482 64 G N 1.016 109.795 108.800 -0.035 0.000 2.448 64 G HA2 0.743 4.708 3.960 0.007 0.000 0.324 64 G HA3 0.743 4.708 3.960 0.007 0.000 0.324 64 G C -0.603 174.323 174.900 0.043 0.000 1.203 64 G CA -0.551 44.545 45.100 -0.006 0.000 0.954 64 G HN 1.578 nan 8.290 nan 0.000 0.480 65 S N -0.650 115.108 115.700 0.097 0.000 2.625 65 S HA 0.966 5.440 4.470 0.007 0.000 0.271 65 S C -0.164 174.493 174.600 0.095 0.000 1.161 65 S CA -0.108 58.128 58.200 0.060 0.000 0.820 65 S CB 1.761 64.958 63.200 -0.006 0.000 1.137 65 S HN 2.512 nan 8.310 nan 0.000 0.470 66 G N -0.161 108.605 108.800 -0.056 0.000 2.351 66 G HA2 0.511 4.475 3.960 0.007 0.000 0.353 66 G HA3 0.511 4.475 3.960 0.007 0.000 0.353 66 G C -0.764 173.861 174.900 -0.457 0.000 1.358 66 G CA 0.186 45.080 45.100 -0.343 0.000 0.995 66 G HN 2.377 nan 8.290 nan 0.000 0.611 67 S N -1.500 113.723 115.700 -0.797 0.000 2.611 67 S HA 0.865 5.340 4.470 0.007 0.000 0.270 67 S C 1.101 175.428 174.600 -0.456 0.000 1.131 67 S CA 0.698 58.628 58.200 -0.449 0.000 0.826 67 S CB 1.133 64.204 63.200 -0.215 0.000 1.095 67 S HN 3.040 nan 8.310 nan 0.000 0.461 68 G N 1.873 110.564 108.800 -0.183 0.000 2.686 68 G HA2 -0.378 3.586 3.960 0.007 0.000 0.329 68 G HA3 -0.378 3.586 3.960 0.007 0.000 0.329 68 G C 0.944 175.813 174.900 -0.052 0.000 1.187 68 G CA 1.924 46.941 45.100 -0.139 0.000 0.965 68 G HN 2.339 nan 8.290 nan 0.000 0.549 69 T N -0.864 113.640 114.554 -0.083 0.000 3.044 69 T HA 0.475 4.829 4.350 0.007 0.000 0.260 69 T C 0.667 175.395 174.700 0.046 0.000 1.019 69 T CA 1.117 63.238 62.100 0.035 0.000 0.921 69 T CB 0.213 69.077 68.868 -0.007 0.000 1.053 69 T HN 1.141 nan 8.240 nan 0.000 0.533 70 Q N 0.158 119.827 119.800 -0.219 0.000 2.337 70 Q HA 0.686 5.031 4.340 0.007 0.000 0.270 70 Q C -1.849 173.861 176.000 -0.482 0.000 1.043 70 Q CA -1.110 54.597 55.803 -0.161 0.000 0.794 70 Q CB 1.684 30.357 28.738 -0.108 0.000 1.281 70 Q HN 0.354 nan 8.270 nan 0.000 0.446 71 Y N 0.073 120.426 120.300 0.088 0.000 2.609 71 Y HA 0.704 5.258 4.550 0.006 0.000 0.342 71 Y C -0.325 175.740 175.900 0.276 0.000 1.058 71 Y CA -0.693 57.507 58.100 0.167 0.000 1.055 71 Y CB 2.735 41.311 38.460 0.192 0.000 1.292 71 Y HN 0.910 nan 8.280 nan 0.000 0.476 72 S N 0.742 116.711 115.700 0.449 0.000 2.565 72 S HA 0.741 5.215 4.470 0.007 0.000 0.269 72 S C -2.256 172.303 174.600 -0.068 0.000 1.153 72 S CA -0.793 57.551 58.200 0.239 0.000 0.835 72 S CB 2.041 65.277 63.200 0.060 0.000 1.122 72 S HN 0.691 nan 8.310 nan 0.000 0.462 73 L N 1.236 122.125 121.223 -0.556 0.000 2.362 73 L HA 0.781 5.125 4.340 0.007 0.000 0.275 73 L C -0.735 175.846 176.870 -0.480 0.000 0.998 73 L CA -0.267 54.077 54.840 -0.828 0.000 0.820 73 L CB 1.632 42.682 42.059 -1.681 0.000 1.270 73 L HN 0.951 nan 8.230 nan 0.000 0.415 74 K N 5.403 125.604 120.400 -0.332 0.000 2.324 74 K HA 0.662 4.987 4.320 0.007 0.000 0.253 74 K C -1.576 174.837 176.600 -0.311 0.000 0.932 74 K CA -0.592 55.529 56.287 -0.277 0.000 0.799 74 K CB 1.389 33.773 32.500 -0.194 0.000 1.154 74 K HN 0.712 nan 8.250 nan 0.000 0.425 75 I N 3.489 123.830 120.570 -0.382 0.000 2.420 75 I HA 0.225 4.399 4.170 0.007 0.000 0.282 75 I C -0.557 175.322 176.117 -0.398 0.000 1.019 75 I CA -0.721 60.252 61.300 -0.546 0.000 1.130 75 I CB 1.573 39.162 38.000 -0.686 0.000 1.262 75 I HN 0.556 nan 8.210 nan 0.000 0.454 76 N N 4.341 122.838 118.700 -0.339 0.000 2.488 76 N HA 0.153 4.898 4.740 0.007 0.000 0.274 76 N C -0.144 175.230 175.510 -0.226 0.000 1.111 76 N CA -0.209 52.702 53.050 -0.232 0.000 0.974 76 N CB 0.828 39.213 38.487 -0.170 0.000 1.089 76 N HN 0.584 nan 8.380 nan 0.000 0.465 77 S N 0.846 116.441 115.700 -0.175 0.000 3.484 77 S HA -0.177 4.297 4.470 0.007 0.000 0.384 77 S C 0.126 174.617 174.600 -0.181 0.000 0.932 77 S CA -0.019 58.096 58.200 -0.141 0.000 1.293 77 S CB -1.679 61.459 63.200 -0.103 0.000 0.919 77 S HN 0.587 nan 8.310 nan 0.000 0.540 78 L N -0.566 120.518 121.223 -0.231 0.000 2.506 78 L HA 0.467 4.811 4.340 0.007 0.000 0.281 78 L C 0.476 177.231 176.870 -0.191 0.000 1.228 78 L CA 0.541 55.201 54.840 -0.299 0.000 0.850 78 L CB 0.536 42.358 42.059 -0.396 0.000 1.110 78 L HN 0.276 nan 8.230 nan 0.000 0.496 79 Q N 2.677 122.378 119.800 -0.165 0.000 2.297 79 Q HA 0.417 4.761 4.340 0.007 0.000 0.269 79 Q C -1.866 174.172 176.000 0.063 0.000 1.051 79 Q CA -2.063 53.726 55.803 -0.024 0.000 0.869 79 Q CB 1.250 29.991 28.738 0.005 0.000 1.346 79 Q HN 0.411 nan 8.270 nan 0.000 0.457 80 P HA -0.237 nan 4.420 nan 0.000 0.216 80 P C 0.897 178.397 177.300 0.333 0.000 1.154 80 P CA 1.672 64.983 63.100 0.353 0.000 0.865 80 P CB 0.273 32.092 31.700 0.198 0.000 0.789 81 E N -0.968 119.349 120.200 0.195 0.000 2.482 81 E HA -0.136 4.219 4.350 0.007 0.000 0.196 81 E C 0.618 177.332 176.600 0.190 0.000 1.047 81 E CA 0.920 57.426 56.400 0.177 0.000 0.869 81 E CB -0.753 29.029 29.700 0.137 0.000 0.836 81 E HN 0.275 nan 8.360 nan 0.000 0.520 82 D N 0.553 121.038 120.400 0.142 0.000 2.289 82 D HA 0.048 4.692 4.640 0.007 0.000 0.207 82 D C 0.073 176.447 176.300 0.123 0.000 0.966 82 D CA 0.175 54.268 54.000 0.156 0.000 0.868 82 D CB -0.252 40.523 40.800 -0.043 0.000 0.943 82 D HN 0.120 nan 8.370 nan 0.000 0.514 83 F N 0.677 120.733 119.950 0.176 0.000 2.563 83 F HA 0.388 4.920 4.527 0.008 0.000 0.363 83 F C 1.704 177.580 175.800 0.127 0.000 1.123 83 F CA 0.955 59.048 58.000 0.155 0.000 1.307 83 F CB 0.811 39.864 39.000 0.090 0.000 1.115 83 F HN 0.023 nan 8.300 nan 0.000 0.592 84 G N 1.000 109.978 108.800 0.297 0.000 2.302 84 G HA2 0.181 4.146 3.960 0.007 0.000 0.264 84 G HA3 0.181 4.146 3.960 0.007 0.000 0.264 84 G C -1.472 173.474 174.900 0.077 0.000 1.335 84 G CA -0.949 44.229 45.100 0.130 0.000 0.982 84 G HN 0.627 nan 8.290 nan 0.000 0.473 85 S N -0.814 114.843 115.700 -0.072 0.000 2.593 85 S HA 0.841 5.316 4.470 0.007 0.000 0.297 85 S C -1.487 172.891 174.600 -0.369 0.000 1.112 85 S CA -0.259 57.878 58.200 -0.105 0.000 1.043 85 S CB 1.285 64.450 63.200 -0.059 0.000 1.054 85 S HN 0.507 nan 8.310 nan 0.000 0.516 86 Y N 0.554 120.786 120.300 -0.112 0.000 2.442 86 Y HA 0.562 5.116 4.550 0.006 0.000 0.344 86 Y C -1.086 174.754 175.900 -0.101 0.000 0.976 86 Y CA -0.775 57.359 58.100 0.057 0.000 1.040 86 Y CB 1.335 39.877 38.460 0.137 0.000 1.228 86 Y HN 0.580 nan 8.280 nan 0.000 0.451 87 Y N 1.168 121.771 120.300 0.505 0.000 2.492 87 Y HA 0.585 5.139 4.550 0.007 0.000 0.346 87 Y C -0.118 176.044 175.900 0.437 0.000 0.997 87 Y CA -1.460 56.896 58.100 0.427 0.000 1.025 87 Y CB 1.571 40.208 38.460 0.296 0.000 1.263 87 Y HN 0.781 nan 8.280 nan 0.000 0.454 88 c N 1.176 119.934 118.600 0.264 0.000 2.358 88 c HA 0.862 5.437 4.570 0.007 0.000 0.354 88 c C -0.599 173.507 174.090 0.027 0.000 1.183 88 c CA -0.639 55.498 56.329 -0.321 0.000 2.150 88 c CB 1.333 43.195 42.510 -1.079 0.000 2.361 88 c HN 0.920 nan 8.230 nan 0.000 0.535 89 Q N 1.348 121.085 119.800 -0.106 0.000 2.284 89 Q HA 0.361 4.706 4.340 0.007 0.000 0.269 89 Q C -1.190 174.645 176.000 -0.275 0.000 1.026 89 Q CA -0.249 55.387 55.803 -0.279 0.000 0.831 89 Q CB 1.576 30.077 28.738 -0.394 0.000 1.322 89 Q HN 1.072 nan 8.270 nan 0.000 0.419 90 H N 2.115 120.948 119.070 -0.395 0.000 2.496 90 H HA 0.375 4.935 4.556 0.007 0.000 0.342 90 H C -1.155 173.979 175.328 -0.324 0.000 1.170 90 H CA -0.488 55.427 56.048 -0.222 0.000 1.274 90 H CB 0.879 30.532 29.762 -0.181 0.000 1.538 90 H HN 0.670 nan 8.280 nan 0.000 0.542 91 F N 0.757 120.732 119.950 0.042 0.000 2.810 91 F HA 0.132 4.666 4.527 0.012 0.000 0.353 91 F C 0.799 176.621 175.800 0.036 0.000 1.227 91 F CA -0.411 57.568 58.000 -0.035 0.000 1.210 91 F CB 0.889 39.905 39.000 0.026 0.000 1.039 91 F HN 0.409 nan 8.300 nan 0.000 0.509 92 S N 0.804 116.774 115.700 0.450 0.000 2.409 92 S HA 0.495 4.970 4.470 0.007 0.000 0.308 92 S C 0.320 175.027 174.600 0.178 0.000 1.080 92 S CA 0.254 58.612 58.200 0.263 0.000 1.081 92 S CB -0.017 63.343 63.200 0.267 0.000 1.009 92 S HN 0.495 nan 8.310 nan 0.000 0.502 93 S N 3.047 118.773 115.700 0.044 0.000 3.697 93 S HA -0.211 4.263 4.470 0.007 0.000 0.638 93 S C 1.356 175.964 174.600 0.013 0.000 2.176 93 S CA 0.968 59.180 58.200 0.020 0.000 2.349 93 S CB -1.558 61.665 63.200 0.038 0.000 0.329 93 S HN 1.115 nan 8.310 nan 0.000 1.794 94 T N -0.017 114.535 114.554 -0.005 0.000 2.814 94 T HA 0.233 4.588 4.350 0.007 0.000 0.254 94 T C -2.114 172.542 174.700 -0.073 0.000 1.037 94 T CA 0.719 62.793 62.100 -0.044 0.000 1.143 94 T CB -1.576 67.268 68.868 -0.039 0.000 0.866 94 T HN 0.554 nan 8.240 nan 0.000 0.431 95 P HA 0.300 nan 4.420 nan 0.000 0.256 95 P C -0.265 176.959 177.300 -0.126 0.000 1.189 95 P CA 0.175 63.243 63.100 -0.053 0.000 0.808 95 P CB 0.077 31.776 31.700 -0.002 0.000 0.793 96 R N 2.037 122.340 120.500 -0.329 0.000 2.528 96 R HA 0.754 5.098 4.340 0.007 0.000 0.271 96 R C 0.817 176.773 176.300 -0.573 0.000 1.056 96 R CA -0.118 55.529 56.100 -0.755 0.000 1.117 96 R CB 0.637 30.407 30.300 -0.884 0.000 1.085 96 R HN 0.441 nan 8.270 nan 0.000 0.530 97 T N -2.008 112.126 114.554 -0.700 0.000 2.843 97 T HA 0.661 5.016 4.350 0.007 0.000 0.302 97 T C -0.931 173.499 174.700 -0.450 0.000 1.232 97 T CA -0.784 61.121 62.100 -0.325 0.000 1.009 97 T CB 0.867 69.730 68.868 -0.009 0.000 1.254 97 T HN 0.190 nan 8.240 nan 0.000 0.504 98 F N 0.018 119.921 119.950 -0.077 0.000 2.541 98 F HA 0.749 5.280 4.527 0.007 0.000 0.331 98 F C 1.295 177.126 175.800 0.052 0.000 1.057 98 F CA -0.518 57.468 58.000 -0.023 0.000 0.975 98 F CB 1.507 40.486 39.000 -0.035 0.000 1.246 98 F HN 1.030 nan 8.300 nan 0.000 0.484 99 G N -0.248 108.734 108.800 0.304 0.000 2.599 99 G HA2 0.380 4.344 3.960 0.007 0.000 0.264 99 G HA3 0.380 4.344 3.960 0.007 0.000 0.264 99 G C 0.943 176.028 174.900 0.307 0.000 1.200 99 G CA -0.266 44.970 45.100 0.227 0.000 0.896 99 G HN 0.941 nan 8.290 nan 0.000 0.536 100 G N -1.275 107.657 108.800 0.220 0.000 2.625 100 G HA2 0.456 4.420 3.960 0.007 0.000 0.214 100 G HA3 0.456 4.420 3.960 0.007 0.000 0.214 100 G C 1.002 176.027 174.900 0.209 0.000 1.132 100 G CA 0.986 46.213 45.100 0.211 0.000 0.782 100 G HN 1.977 nan 8.290 nan 0.000 0.538 101 G N -2.056 106.816 108.800 0.120 0.000 2.675 101 G HA2 0.205 4.170 3.960 0.007 0.000 0.686 101 G HA3 0.205 4.170 3.960 0.007 0.000 0.686 101 G C -0.628 174.199 174.900 -0.122 0.000 1.215 101 G CA -0.378 44.543 45.100 -0.298 0.000 0.777 101 G HN 0.682 nan 8.290 nan 0.000 0.638 102 T N 1.075 115.540 114.554 -0.148 0.000 2.928 102 T HA 0.779 5.133 4.350 0.007 0.000 0.296 102 T C 0.240 174.964 174.700 0.041 0.000 1.000 102 T CA 0.180 62.286 62.100 0.010 0.000 0.989 102 T CB 1.639 70.558 68.868 0.085 0.000 1.005 102 T HN 1.444 nan 8.240 nan 0.000 0.442 103 K N 2.524 122.958 120.400 0.056 0.000 2.268 103 K HA 0.627 4.951 4.320 0.007 0.000 0.276 103 K C -0.452 176.232 176.600 0.142 0.000 1.080 103 K CA -0.728 55.616 56.287 0.095 0.000 0.910 103 K CB 0.407 32.949 32.500 0.071 0.000 1.163 103 K HN 0.555 nan 8.250 nan 0.000 0.465 104 L N 3.433 124.787 121.223 0.218 0.000 2.268 104 L HA 0.330 4.674 4.340 0.007 0.000 0.289 104 L C 0.218 177.314 176.870 0.376 0.000 1.064 104 L CA -0.266 54.706 54.840 0.220 0.000 0.824 104 L CB 0.498 42.662 42.059 0.176 0.000 1.202 104 L HN 0.808 nan 8.230 nan 0.000 0.433 105 E N 4.624 125.032 120.200 0.347 0.000 2.263 105 E HA 0.442 4.796 4.350 0.007 0.000 0.264 105 E C -0.635 176.132 176.600 0.279 0.000 0.923 105 E CA -1.043 55.553 56.400 0.327 0.000 0.802 105 E CB 1.794 31.569 29.700 0.126 0.000 1.228 105 E HN 0.508 nan 8.360 nan 0.000 0.417 106 I N 1.837 122.248 120.570 -0.266 0.000 2.683 106 I HA -0.004 4.170 4.170 0.007 0.000 0.286 106 I C 0.907 176.959 176.117 -0.108 0.000 1.175 106 I CA 0.100 61.108 61.300 -0.488 0.000 1.429 106 I CB 0.121 37.662 38.000 -0.764 0.000 1.371 106 I HN 0.543 nan 8.210 nan 0.000 0.569 107 K N 0.000 120.397 120.400 -0.006 0.000 2.780 107 K HA 0.000 4.324 4.320 0.007 0.000 0.191 107 K CA 0.000 56.294 56.287 0.012 0.000 0.838 107 K CB 0.000 32.528 32.500 0.046 0.000 1.064 107 K HN 0.000 nan 8.250 nan 0.000 0.543