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 2eil_1_F DATA FIRST_RESID 1 DATA SEQUENCE ASGGGVPTDE EQATGLEREV MLAARKGQDP YNILAPKATS GTKEDPNLVP DATA SEQUENCE SITNKRIVGC ICEEDNSTVI WFWLHKGEAQ RCPSCGTHYK LVPHQLAH 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.584 177.584 -0.001 0.000 1.274 1 A CA 0.000 52.037 52.037 -0.001 0.000 0.836 1 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 2 S N -1.423 114.276 115.700 -0.001 0.000 2.638 2 S HA 0.891 5.361 4.470 0.000 0.000 0.274 2 S C -0.101 174.498 174.600 -0.001 0.000 1.157 2 S CA 0.189 58.388 58.200 -0.001 0.000 0.826 2 S CB 1.410 64.610 63.200 -0.001 0.000 1.139 2 S HN 2.117 nan 8.310 nan 0.000 0.474 3 G N -0.796 108.004 108.800 -0.001 0.000 2.348 3 G HA2 0.688 4.648 3.960 0.000 0.000 0.296 3 G HA3 0.688 4.648 3.960 0.000 0.000 0.296 3 G C -0.313 174.586 174.900 -0.001 0.000 1.258 3 G CA -0.032 45.067 45.100 -0.001 0.000 0.868 3 G HN 1.378 nan 8.290 nan 0.000 0.488 4 G N -2.608 106.191 108.800 -0.001 0.000 3.264 4 G HA2 0.654 4.614 3.960 0.000 0.000 0.168 4 G HA3 0.654 4.614 3.960 0.000 0.000 0.168 4 G C 0.948 175.847 174.900 -0.002 0.000 1.145 4 G CA 0.782 45.881 45.100 -0.001 0.000 0.855 4 G HN 2.371 nan 8.290 nan 0.000 0.629 5 G N -2.212 106.587 108.800 -0.002 0.000 2.176 5 G HA2 -0.098 3.862 3.960 0.000 0.000 0.232 5 G HA3 -0.098 3.862 3.960 0.000 0.000 0.232 5 G C -0.017 174.882 174.900 -0.002 0.000 0.986 5 G CA 0.347 45.446 45.100 -0.002 0.000 0.643 5 G HN 1.330 nan 8.290 nan 0.000 0.522 6 V N 3.517 123.429 119.914 -0.003 0.000 2.370 6 V HA 0.527 4.647 4.120 0.000 0.000 0.283 6 V C -0.847 175.245 176.094 -0.003 0.000 1.023 6 V CA -1.362 60.936 62.300 -0.003 0.000 0.857 6 V CB 1.455 33.276 31.823 -0.003 0.000 0.985 6 V HN 0.329 nan 8.190 nan 0.000 0.443 7 P HA 0.217 nan 4.420 nan 0.000 0.270 7 P C -0.181 177.117 177.300 -0.004 0.000 1.223 7 P CA -0.018 63.079 63.100 -0.004 0.000 0.785 7 P CB 0.575 32.273 31.700 -0.005 0.000 0.923 8 T N -2.669 111.882 114.554 -0.004 0.000 2.948 8 T HA 0.234 4.584 4.350 0.000 0.000 0.285 8 T C 0.805 175.502 174.700 -0.006 0.000 1.019 8 T CA -0.641 61.456 62.100 -0.005 0.000 1.013 8 T CB 1.142 70.008 68.868 -0.004 0.000 1.117 8 T HN 0.178 nan 8.240 nan 0.000 0.533 9 D N 0.135 120.532 120.400 -0.006 0.000 2.117 9 D HA -0.091 4.549 4.640 0.000 0.000 0.197 9 D C 1.846 178.142 176.300 -0.007 0.000 0.987 9 D CA 1.302 55.297 54.000 -0.008 0.000 0.829 9 D CB -0.193 40.602 40.800 -0.008 0.000 0.961 9 D HN 0.810 nan 8.370 nan 0.000 0.460 10 E N 1.308 121.504 120.200 -0.005 0.000 2.118 10 E HA -0.197 4.153 4.350 0.000 0.000 0.195 10 E C 1.623 178.220 176.600 -0.005 0.000 0.992 10 E CA 1.415 57.813 56.400 -0.005 0.000 0.804 10 E CB -0.045 29.653 29.700 -0.003 0.000 0.741 10 E HN 0.385 nan 8.360 nan 0.000 0.458 11 E N -0.703 119.494 120.200 -0.005 0.000 2.190 11 E HA -0.054 4.296 4.350 0.000 0.000 0.191 11 E C 1.876 178.472 176.600 -0.006 0.000 0.978 11 E CA 0.790 57.187 56.400 -0.004 0.000 0.839 11 E CB 0.064 29.762 29.700 -0.004 0.000 0.787 11 E HN 0.276 nan 8.360 nan 0.000 0.473 12 Q N 0.197 119.993 119.800 -0.007 0.000 2.280 12 Q HA 0.240 4.580 4.340 0.000 0.000 0.244 12 Q C 0.025 176.018 176.000 -0.011 0.000 0.847 12 Q CA -0.116 55.682 55.803 -0.008 0.000 0.945 12 Q CB 0.762 29.495 28.738 -0.008 0.000 1.115 12 Q HN 0.110 nan 8.270 nan 0.000 0.513 13 A N 0.645 123.458 122.820 -0.012 0.000 2.531 13 A HA 0.295 4.615 4.320 0.000 0.000 0.236 13 A C 0.160 177.733 177.584 -0.018 0.000 1.062 13 A CA 0.738 52.765 52.037 -0.016 0.000 0.760 13 A CB 0.555 19.545 19.000 -0.017 0.000 0.995 13 A HN 0.257 nan 8.150 nan 0.000 0.501 14 T N 0.341 114.881 114.554 -0.023 0.000 2.716 14 T HA 0.659 5.009 4.350 0.000 0.000 0.286 14 T C 0.845 175.524 174.700 -0.033 0.000 1.052 14 T CA 1.109 63.195 62.100 -0.023 0.000 1.024 14 T CB 0.631 69.488 68.868 -0.018 0.000 1.349 14 T HN 2.551 nan 8.240 nan 0.000 0.525 15 G N 1.075 109.855 108.800 -0.032 0.000 2.602 15 G HA2 -0.266 3.694 3.960 0.000 0.000 0.306 15 G HA3 -0.266 3.694 3.960 0.000 0.000 0.306 15 G C 0.904 175.761 174.900 -0.072 0.000 1.301 15 G CA 0.681 45.754 45.100 -0.044 0.000 0.974 15 G HN 1.099 nan 8.290 nan 0.000 0.547 16 L N 0.915 122.070 121.223 -0.112 0.000 2.131 16 L HA 0.058 4.398 4.340 0.000 0.000 0.210 16 L C 2.657 179.417 176.870 -0.183 0.000 1.092 16 L CA 3.016 57.731 54.840 -0.208 0.000 0.759 16 L CB -0.706 41.185 42.059 -0.280 0.000 0.903 16 L HN 0.817 nan 8.230 nan 0.000 0.435 17 E N -0.570 119.560 120.200 -0.117 0.000 2.085 17 E HA -0.311 4.039 4.350 0.000 0.000 0.194 17 E C 2.408 178.972 176.600 -0.061 0.000 0.994 17 E CA 1.340 57.690 56.400 -0.084 0.000 0.801 17 E CB -0.134 29.532 29.700 -0.057 0.000 0.743 17 E HN 0.502 nan 8.360 nan 0.000 0.453 18 R N 0.366 120.836 120.500 -0.050 0.000 2.075 18 R HA -0.134 4.206 4.340 0.000 0.000 0.232 18 R C 2.198 178.487 176.300 -0.018 0.000 1.126 18 R CA 1.651 57.734 56.100 -0.029 0.000 0.963 18 R CB -0.006 30.280 30.300 -0.022 0.000 0.858 18 R HN 0.230 nan 8.270 nan 0.000 0.435 19 E N -0.242 119.942 120.200 -0.026 0.000 2.038 19 E HA -0.199 4.151 4.350 0.000 0.000 0.195 19 E C 2.008 178.642 176.600 0.057 0.000 1.000 19 E CA 1.722 58.137 56.400 0.024 0.000 0.803 19 E CB -0.076 29.650 29.700 0.043 0.000 0.750 19 E HN 0.161 nan 8.360 nan 0.000 0.448 20 V N 1.633 121.547 119.914 0.001 0.000 2.332 20 V HA -0.305 3.815 4.120 0.000 0.000 0.248 20 V C 2.409 178.525 176.094 0.037 0.000 1.055 20 V CA 1.938 64.267 62.300 0.048 0.000 1.038 20 V CB -0.417 31.392 31.823 -0.023 0.000 0.651 20 V HN 0.352 nan 8.190 nan 0.000 0.450 21 M N -0.782 118.822 119.600 0.008 0.000 2.117 21 M HA -0.175 4.305 4.480 0.000 0.000 0.262 21 M C 2.064 178.372 176.300 0.013 0.000 1.065 21 M CA 2.012 57.316 55.300 0.007 0.000 1.114 21 M CB -0.114 32.483 32.600 -0.004 0.000 1.361 21 M HN 0.271 nan 8.290 nan 0.000 0.408 22 L N -0.277 120.954 121.223 0.014 0.000 2.072 22 L HA -0.086 4.254 4.340 0.000 0.000 0.205 22 L C 2.778 179.657 176.870 0.016 0.000 1.079 22 L CA 0.978 55.824 54.840 0.010 0.000 0.752 22 L CB -1.072 40.989 42.059 0.003 0.000 0.906 22 L HN 0.369 nan 8.230 nan 0.000 0.436 23 A N 0.399 123.240 122.820 0.035 0.000 1.902 23 A HA -0.176 4.144 4.320 0.000 0.000 0.217 23 A C 2.532 180.135 177.584 0.031 0.000 1.181 23 A CA 1.769 53.828 52.037 0.037 0.000 0.623 23 A CB -0.668 18.377 19.000 0.074 0.000 0.818 23 A HN 0.395 nan 8.150 nan 0.000 0.443 24 A N -0.582 122.259 122.820 0.036 0.000 1.972 24 A HA -0.150 4.170 4.320 0.000 0.000 0.219 24 A C 2.217 179.812 177.584 0.018 0.000 1.169 24 A CA 1.674 53.728 52.037 0.027 0.000 0.635 24 A CB -0.446 18.570 19.000 0.027 0.000 0.810 24 A HN 0.554 nan 8.150 nan 0.000 0.446 25 R N -0.129 120.379 120.500 0.014 0.000 2.115 25 R HA -0.032 4.308 4.340 0.000 0.000 0.226 25 R C 1.515 177.820 176.300 0.009 0.000 1.100 25 R CA 1.433 57.539 56.100 0.009 0.000 0.980 25 R CB -0.136 30.168 30.300 0.006 0.000 0.875 25 R HN 0.433 nan 8.270 nan 0.000 0.445 26 K N -0.853 119.552 120.400 0.009 0.000 2.487 26 K HA 0.082 4.402 4.320 0.000 0.000 0.192 26 K C 0.545 177.152 176.600 0.011 0.000 1.027 26 K CA 0.587 56.879 56.287 0.008 0.000 1.054 26 K CB 0.604 33.107 32.500 0.005 0.000 0.824 26 K HN 0.453 nan 8.250 nan 0.000 0.510 27 G N 1.921 110.728 108.800 0.012 0.000 2.147 27 G HA2 -0.289 3.671 3.960 0.000 0.000 0.244 27 G HA3 -0.289 3.671 3.960 0.000 0.000 0.244 27 G C -0.286 174.622 174.900 0.014 0.000 1.005 27 G CA 0.109 45.217 45.100 0.013 0.000 0.713 27 G HN 0.363 nan 8.290 nan 0.000 0.515 28 Q N -0.777 119.032 119.800 0.015 0.000 2.241 28 Q HA 0.618 4.958 4.340 0.000 0.000 0.262 28 Q C -0.724 175.286 176.000 0.017 0.000 1.014 28 Q CA -0.712 55.099 55.803 0.013 0.000 0.885 28 Q CB 1.467 30.210 28.738 0.009 0.000 1.311 28 Q HN 0.117 nan 8.270 nan 0.000 0.461 29 D N 0.411 120.814 120.400 0.005 0.000 2.772 29 D HA 0.198 4.838 4.640 0.000 0.000 0.326 29 D C -1.825 174.450 176.300 -0.040 0.000 1.207 29 D CA -1.611 52.394 54.000 0.010 0.000 0.777 29 D CB 0.774 41.582 40.800 0.014 0.000 1.169 29 D HN 0.265 nan 8.370 nan 0.000 0.506 30 P HA -0.116 nan 4.420 nan 0.000 0.223 30 P C 0.431 177.381 177.300 -0.583 0.000 1.151 30 P CA 0.711 63.612 63.100 -0.330 0.000 0.787 30 P CB 0.085 31.548 31.700 -0.396 0.000 0.788 31 Y N 0.108 120.410 120.300 0.003 0.000 2.658 31 Y HA 0.235 4.785 4.550 0.000 0.000 0.276 31 Y C 0.689 176.588 175.900 -0.001 0.000 1.167 31 Y CA -0.556 57.544 58.100 -0.000 0.000 1.230 31 Y CB -0.704 37.755 38.460 -0.002 0.000 1.144 31 Y HN -0.088 nan 8.280 nan 0.000 0.529 32 N N 0.865 119.590 118.700 0.041 0.000 2.714 32 N HA -0.264 4.476 4.740 0.000 0.000 0.252 32 N C 0.783 176.323 175.510 0.050 0.000 1.014 32 N CA 0.926 53.995 53.050 0.032 0.000 0.735 32 N CB -1.122 37.374 38.487 0.016 0.000 0.924 32 N HN 0.544 nan 8.380 nan 0.000 0.540 33 I N -0.399 120.208 120.570 0.062 0.000 2.617 33 I HA -0.056 4.114 4.170 0.000 0.000 0.256 33 I C 1.114 177.250 176.117 0.032 0.000 1.167 33 I CA 0.916 62.246 61.300 0.051 0.000 1.469 33 I CB 0.143 38.177 38.000 0.057 0.000 1.098 33 I HN 0.141 nan 8.210 nan 0.000 0.436 34 L N 0.443 121.683 121.223 0.027 0.000 2.334 34 L HA 0.569 4.909 4.340 0.000 0.000 0.272 34 L C 0.149 177.028 176.870 0.016 0.000 1.020 34 L CA -0.852 53.999 54.840 0.020 0.000 0.812 34 L CB 1.438 43.508 42.059 0.018 0.000 1.264 34 L HN -0.075 nan 8.230 nan 0.000 0.439 35 A N 3.102 125.930 122.820 0.013 0.000 2.354 35 A HA 0.553 4.873 4.320 0.000 0.000 0.281 35 A C -2.022 175.569 177.584 0.012 0.000 1.174 35 A CA -1.074 50.969 52.037 0.010 0.000 0.828 35 A CB -0.555 18.450 19.000 0.008 0.000 1.099 35 A HN 0.501 nan 8.150 nan 0.000 0.516 36 P HA 0.247 nan 4.420 nan 0.000 0.271 36 P C -0.622 176.690 177.300 0.020 0.000 1.218 36 P CA -0.256 62.856 63.100 0.019 0.000 0.780 36 P CB 0.765 32.480 31.700 0.026 0.000 0.901 37 K N 1.125 121.535 120.400 0.017 0.000 2.174 37 K HA 0.530 4.850 4.320 0.000 0.000 0.275 37 K C -0.004 176.605 176.600 0.014 0.000 1.015 37 K CA -0.417 55.878 56.287 0.013 0.000 0.933 37 K CB 0.759 33.264 32.500 0.008 0.000 1.025 37 K HN 0.580 nan 8.250 nan 0.000 0.463 38 A N 2.161 124.987 122.820 0.011 0.000 2.371 38 A HA 0.294 4.614 4.320 0.000 0.000 0.257 38 A C 0.339 177.913 177.584 -0.017 0.000 1.089 38 A CA -0.261 51.776 52.037 -0.000 0.000 0.794 38 A CB 0.142 19.141 19.000 -0.002 0.000 1.029 38 A HN 0.879 nan 8.150 nan 0.000 0.488 39 T N -1.238 113.295 114.554 -0.036 0.000 2.891 39 T HA 0.338 4.688 4.350 0.000 0.000 0.294 39 T C 1.345 176.017 174.700 -0.046 0.000 1.065 39 T CA 0.297 62.374 62.100 -0.038 0.000 0.936 39 T CB 0.193 69.034 68.868 -0.045 0.000 1.415 39 T HN 1.185 nan 8.240 nan 0.000 0.572 40 S N -1.210 114.463 115.700 -0.044 0.000 2.561 40 S HA 0.250 4.720 4.470 0.000 0.000 0.225 40 S C 1.951 176.522 174.600 -0.048 0.000 0.977 40 S CA 0.390 58.566 58.200 -0.040 0.000 0.926 40 S CB -1.244 61.935 63.200 -0.033 0.000 0.769 40 S HN 2.028 nan 8.310 nan 0.000 0.533 41 G N 1.750 110.504 108.800 -0.077 0.000 2.187 41 G HA2 -0.322 3.638 3.960 0.000 0.000 0.261 41 G HA3 -0.322 3.638 3.960 0.000 0.000 0.261 41 G C 0.288 175.199 174.900 0.018 0.000 1.000 41 G CA 0.728 45.776 45.100 -0.087 0.000 0.718 41 G HN 1.090 nan 8.290 nan 0.000 0.519 42 T N -2.908 111.607 114.554 -0.065 0.000 2.732 42 T HA 0.500 4.850 4.350 0.000 0.000 0.287 42 T C 1.418 175.796 174.700 -0.536 0.000 0.993 42 T CA 0.452 62.447 62.100 -0.176 0.000 0.966 42 T CB 1.469 70.260 68.868 -0.129 0.000 1.047 42 T HN 0.219 nan 8.240 nan 0.000 0.527 43 K N 0.082 120.002 120.400 -0.799 0.000 2.097 43 K HA -0.162 4.158 4.320 0.000 0.000 0.206 43 K C 1.919 178.331 176.600 -0.313 0.000 1.049 43 K CA 1.668 57.502 56.287 -0.755 0.000 0.933 43 K CB -0.121 32.128 32.500 -0.419 0.000 0.717 43 K HN 0.661 nan 8.250 nan 0.000 0.442 44 E N 0.171 120.244 120.200 -0.211 0.000 2.170 44 E HA -0.071 4.279 4.350 0.000 0.000 0.191 44 E C 0.094 176.638 176.600 -0.095 0.000 0.981 44 E CA 0.807 57.137 56.400 -0.117 0.000 0.830 44 E CB 0.239 29.888 29.700 -0.085 0.000 0.775 44 E HN 0.168 nan 8.360 nan 0.000 0.470 45 D N 0.575 120.909 120.400 -0.111 0.000 2.795 45 D HA 0.121 4.761 4.640 0.000 0.000 0.335 45 D C -2.611 173.639 176.300 -0.083 0.000 1.262 45 D CA -2.616 51.337 54.000 -0.077 0.000 0.885 45 D CB 0.450 41.213 40.800 -0.062 0.000 1.047 45 D HN -0.082 nan 8.370 nan 0.000 0.500 46 P HA 0.111 nan 4.420 nan 0.000 0.274 46 P C -0.237 177.028 177.300 -0.057 0.000 1.237 46 P CA -0.477 62.591 63.100 -0.054 0.000 0.793 46 P CB 0.931 32.635 31.700 0.006 0.000 0.977 47 N N 1.477 120.100 118.700 -0.127 0.000 2.470 47 N HA 0.116 4.856 4.740 0.000 0.000 0.268 47 N C -0.380 175.165 175.510 0.059 0.000 1.136 47 N CA -0.203 52.801 53.050 -0.076 0.000 0.961 47 N CB 0.186 38.545 38.487 -0.213 0.000 1.067 47 N HN 0.286 nan 8.380 nan 0.000 0.468 48 L N 3.294 124.553 121.223 0.060 0.000 2.278 48 L HA 0.248 4.588 4.340 0.000 0.000 0.287 48 L C 0.077 177.004 176.870 0.095 0.000 1.072 48 L CA -0.415 54.471 54.840 0.077 0.000 0.819 48 L CB 0.723 42.811 42.059 0.047 0.000 1.176 48 L HN 0.187 nan 8.230 nan 0.000 0.435 49 V N 6.742 126.726 119.914 0.116 0.000 2.294 49 V HA 0.333 4.453 4.120 0.000 0.000 0.272 49 V C -2.009 174.121 176.094 0.061 0.000 1.027 49 V CA -1.664 60.691 62.300 0.092 0.000 0.823 49 V CB 1.311 33.197 31.823 0.105 0.000 1.030 49 V HN 0.609 nan 8.190 nan 0.000 0.457 50 P HA 0.303 nan 4.420 nan 0.000 0.272 50 P C -0.311 176.998 177.300 0.015 0.000 1.223 50 P CA 0.276 63.392 63.100 0.026 0.000 0.784 50 P CB 0.884 32.590 31.700 0.009 0.000 0.923 51 S N 1.030 116.738 115.700 0.014 0.000 2.565 51 S HA 0.463 4.933 4.470 0.000 0.000 0.269 51 S C 0.082 174.653 174.600 -0.048 0.000 1.153 51 S CA -0.738 57.458 58.200 -0.007 0.000 0.835 51 S CB 0.493 63.705 63.200 0.020 0.000 1.122 51 S HN 0.391 nan 8.310 nan 0.000 0.462 52 I N 0.617 121.124 120.570 -0.105 0.000 3.976 52 I HA 0.383 4.553 4.170 0.000 0.000 0.337 52 I C 0.415 176.278 176.117 -0.424 0.000 1.359 52 I CA -0.274 60.888 61.300 -0.231 0.000 1.098 52 I CB -0.109 37.800 38.000 -0.151 0.000 1.027 52 I HN 0.565 nan 8.210 nan 0.000 0.394 53 T N -2.763 111.646 114.554 -0.242 0.000 2.591 53 T HA 0.382 4.732 4.350 0.000 0.000 0.274 53 T C 0.350 175.042 174.700 -0.012 0.000 0.945 53 T CA -0.687 61.308 62.100 -0.176 0.000 1.087 53 T CB 0.832 69.664 68.868 -0.060 0.000 1.416 53 T HN -0.042 nan 8.240 nan 0.000 0.514 54 N N 1.466 120.200 118.700 0.057 0.000 2.276 54 N HA 0.206 4.946 4.740 0.000 0.000 0.212 54 N C -0.398 175.176 175.510 0.106 0.000 1.127 54 N CA -0.040 53.077 53.050 0.111 0.000 0.834 54 N CB -0.041 38.524 38.487 0.130 0.000 1.014 54 N HN 0.680 nan 8.380 nan 0.000 0.491 55 K N -1.109 119.336 120.400 0.075 0.000 2.598 55 K HA 0.453 4.773 4.320 0.000 0.000 0.271 55 K C -1.352 175.387 176.600 0.230 0.000 0.947 55 K CA -0.933 55.398 56.287 0.072 0.000 0.854 55 K CB 2.264 34.686 32.500 -0.130 0.000 1.401 55 K HN -0.156 nan 8.250 nan 0.000 0.415 56 R N 2.746 123.389 120.500 0.239 0.000 2.651 56 R HA 0.440 4.780 4.340 0.000 0.000 0.278 56 R C -1.176 175.043 176.300 -0.135 0.000 1.010 56 R CA -0.737 55.433 56.100 0.116 0.000 0.896 56 R CB 1.582 31.886 30.300 0.006 0.000 1.211 56 R HN 0.759 nan 8.270 nan 0.000 0.456 57 I N 3.829 124.065 120.570 -0.557 0.000 2.496 57 I HA 0.137 4.307 4.170 0.000 0.000 0.285 57 I C -0.189 175.634 176.117 -0.489 0.000 1.080 57 I CA -0.252 60.575 61.300 -0.789 0.000 1.404 57 I CB 1.392 38.809 38.000 -0.972 0.000 1.403 57 I HN 0.248 nan 8.210 nan 0.000 0.539 58 V N 5.457 124.972 119.914 -0.665 0.000 2.581 58 V HA 0.634 4.754 4.120 0.000 0.000 0.303 58 V C 0.438 176.072 176.094 -0.766 0.000 1.041 58 V CA -0.504 61.317 62.300 -0.798 0.000 0.907 58 V CB 1.800 32.827 31.823 -1.327 0.000 0.994 58 V HN 0.880 nan 8.190 nan 0.000 0.442 59 G N 2.015 110.433 108.800 -0.636 0.000 2.487 59 G HA2 0.484 4.444 3.960 0.000 0.000 0.314 59 G HA3 0.484 4.444 3.960 0.000 0.000 0.314 59 G C -0.909 173.551 174.900 -0.734 0.000 1.267 59 G CA -0.333 44.151 45.100 -1.028 0.000 0.937 59 G HN 0.821 nan 8.290 nan 0.000 0.481 60 C N 4.732 123.683 119.300 -0.581 0.000 2.264 60 C HA 0.599 5.059 4.460 0.000 0.000 0.324 60 C C 0.401 175.259 174.990 -0.219 0.000 1.267 60 C CA -0.880 57.990 59.018 -0.246 0.000 1.618 60 C CB -0.981 26.776 27.740 0.028 0.000 2.278 60 C HN 0.600 nan 8.230 nan 0.000 0.499 61 I N 7.976 128.455 120.570 -0.152 0.000 2.257 61 I HA 0.140 4.310 4.170 0.000 0.000 0.290 61 I C 1.490 177.581 176.117 -0.043 0.000 1.137 61 I CA -0.357 60.874 61.300 -0.115 0.000 1.255 61 I CB 0.092 38.034 38.000 -0.097 0.000 1.485 61 I HN 0.806 nan 8.210 nan 0.000 0.534 62 C N 2.912 122.194 119.300 -0.030 0.000 2.336 62 C HA -0.216 4.244 4.460 0.000 0.000 0.272 62 C C 1.243 176.232 174.990 -0.002 0.000 1.160 62 C CA 1.055 60.073 59.018 -0.000 0.000 1.783 62 C CB -1.095 26.643 27.740 -0.004 0.000 2.050 62 C HN 0.616 nan 8.230 nan 0.000 0.443 63 E N -0.314 119.879 120.200 -0.011 0.000 2.256 63 E HA 0.300 4.650 4.350 0.000 0.000 0.267 63 E C -0.571 176.022 176.600 -0.012 0.000 0.892 63 E CA -0.455 55.940 56.400 -0.008 0.000 0.775 63 E CB 1.198 30.893 29.700 -0.007 0.000 1.207 63 E HN 0.377 nan 8.360 nan 0.000 0.420 64 E N 1.907 122.102 120.200 -0.009 0.000 2.502 64 E HA -0.155 4.195 4.350 0.000 0.000 0.261 64 E C -0.586 176.008 176.600 -0.010 0.000 0.974 64 E CA 0.583 56.977 56.400 -0.009 0.000 0.936 64 E CB 0.212 29.908 29.700 -0.006 0.000 0.926 64 E HN 0.477 nan 8.360 nan 0.000 0.459 65 D N 1.420 121.813 120.400 -0.011 0.000 2.876 65 D HA -0.170 4.470 4.640 0.000 0.000 0.196 65 D C -0.718 175.576 176.300 -0.010 0.000 1.014 65 D CA 0.647 54.642 54.000 -0.008 0.000 1.012 65 D CB -1.209 39.588 40.800 -0.005 0.000 1.080 65 D HN 0.454 nan 8.370 nan 0.000 0.438 66 N N 0.075 118.765 118.700 -0.016 0.000 2.492 66 N HA 0.195 4.935 4.740 0.000 0.000 0.260 66 N C 1.342 176.842 175.510 -0.017 0.000 1.215 66 N CA 0.773 53.813 53.050 -0.017 0.000 0.923 66 N CB 0.987 39.458 38.487 -0.027 0.000 1.092 66 N HN 0.161 nan 8.380 nan 0.000 0.448 67 S N -0.860 114.835 115.700 -0.008 0.000 2.486 67 S HA 0.044 4.514 4.470 0.000 0.000 0.220 67 S C 0.591 175.193 174.600 0.004 0.000 1.011 67 S CA 0.088 58.289 58.200 0.001 0.000 0.921 67 S CB -0.058 63.147 63.200 0.009 0.000 0.785 67 S HN 0.446 nan 8.310 nan 0.000 0.517 68 T N 3.165 117.716 114.554 -0.006 0.000 2.794 68 T HA 0.529 4.879 4.350 0.000 0.000 0.296 68 T C -0.444 174.215 174.700 -0.069 0.000 0.949 68 T CA -0.354 61.742 62.100 -0.006 0.000 1.101 68 T CB 1.344 70.212 68.868 -0.001 0.000 0.905 68 T HN 0.079 nan 8.240 nan 0.000 0.516 69 V N 5.169 125.019 119.914 -0.107 0.000 2.435 69 V HA 0.373 4.493 4.120 0.000 0.000 0.290 69 V C 0.048 175.828 176.094 -0.524 0.000 1.030 69 V CA -1.034 61.030 62.300 -0.393 0.000 0.881 69 V CB 1.442 32.909 31.823 -0.592 0.000 0.983 69 V HN 0.718 nan 8.190 nan 0.000 0.445 70 I N 3.942 124.223 120.570 -0.482 0.000 2.312 70 I HA 0.313 4.483 4.170 0.000 0.000 0.291 70 I C -0.490 175.411 176.117 -0.360 0.000 1.031 70 I CA -0.460 60.696 61.300 -0.240 0.000 1.293 70 I CB 0.628 38.610 38.000 -0.030 0.000 1.403 70 I HN 0.658 nan 8.210 nan 0.000 0.484 71 W N 8.313 129.630 121.300 0.029 0.000 2.551 71 W HA 0.647 5.307 4.660 0.000 0.000 0.330 71 W C -0.332 176.213 176.519 0.043 0.000 1.063 71 W CA -0.589 56.693 57.345 -0.106 0.000 1.222 71 W CB 1.353 30.719 29.460 -0.156 0.000 1.349 71 W HN 0.373 nan 8.180 nan 0.000 0.536 72 F N -0.589 119.379 119.950 0.030 0.000 2.725 72 F HA 0.515 5.042 4.527 0.000 0.000 0.309 72 F C -1.441 174.307 175.800 -0.088 0.000 1.132 72 F CA -2.475 55.526 58.000 0.002 0.000 0.957 72 F CB 0.583 39.607 39.000 0.040 0.000 1.286 72 F HN 0.268 nan 8.300 nan 0.000 0.440 73 W N 3.344 124.738 121.300 0.157 0.000 2.311 73 W HA 0.564 5.224 4.660 0.000 0.000 0.310 73 W C -0.563 175.948 176.519 -0.014 0.000 1.274 73 W CA -0.467 56.838 57.345 -0.067 0.000 1.215 73 W CB 1.420 30.776 29.460 -0.174 0.000 1.227 73 W HN 0.533 nan 8.180 nan 0.000 0.523 74 L N 6.071 127.371 121.223 0.127 0.000 2.257 74 L HA 0.322 4.662 4.340 0.000 0.000 0.290 74 L C -0.082 176.829 176.870 0.067 0.000 1.044 74 L CA -0.370 54.578 54.840 0.181 0.000 0.810 74 L CB -0.203 41.925 42.059 0.115 0.000 1.193 74 L HN 0.371 nan 8.230 nan 0.000 0.425 75 H N 3.277 122.484 119.070 0.229 0.000 2.496 75 H HA 0.238 4.795 4.556 0.000 0.000 0.342 75 H C -0.471 174.936 175.328 0.132 0.000 1.170 75 H CA -0.833 55.310 56.048 0.159 0.000 1.274 75 H CB 1.424 31.255 29.762 0.114 0.000 1.538 75 H HN 0.526 nan 8.280 nan 0.000 0.542 76 K N 0.865 121.407 120.400 0.236 0.000 2.448 76 K HA 0.259 4.579 4.320 0.000 0.000 0.278 76 K C 0.365 177.050 176.600 0.143 0.000 1.009 76 K CA 0.726 57.111 56.287 0.164 0.000 0.995 76 K CB 0.180 32.762 32.500 0.138 0.000 0.917 76 K HN 0.930 nan 8.250 nan 0.000 0.481 77 G N 2.471 111.342 108.800 0.117 0.000 2.255 77 G HA2 -0.169 3.791 3.960 0.000 0.000 0.216 77 G HA3 -0.169 3.791 3.960 0.000 0.000 0.216 77 G C -1.181 173.777 174.900 0.096 0.000 1.307 77 G CA -0.680 44.475 45.100 0.092 0.000 1.162 77 G HN 0.670 nan 8.290 nan 0.000 0.494 78 E N 0.882 121.133 120.200 0.085 0.000 2.413 78 E HA 0.461 4.811 4.350 0.000 0.000 0.263 78 E C 1.046 177.719 176.600 0.121 0.000 1.015 78 E CA 0.174 56.626 56.400 0.088 0.000 0.916 78 E CB 0.795 30.537 29.700 0.070 0.000 0.947 78 E HN 1.053 nan 8.360 nan 0.000 0.440 79 A N 4.149 127.048 122.820 0.132 0.000 2.561 79 A HA -0.050 4.270 4.320 0.000 0.000 0.234 79 A C -0.086 177.610 177.584 0.187 0.000 1.055 79 A CA 0.533 52.678 52.037 0.179 0.000 0.756 79 A CB 0.294 19.409 19.000 0.190 0.000 0.986 79 A HN 0.663 nan 8.150 nan 0.000 0.505 80 Q N 0.307 120.234 119.800 0.212 0.000 2.297 80 Q HA 0.607 4.947 4.340 0.000 0.000 0.269 80 Q C -0.589 175.461 176.000 0.083 0.000 1.051 80 Q CA -0.670 55.217 55.803 0.140 0.000 0.869 80 Q CB 1.899 30.744 28.738 0.178 0.000 1.346 80 Q HN 0.785 nan 8.270 nan 0.000 0.457 81 R N -0.157 120.281 120.500 -0.103 0.000 2.711 81 R HA 0.450 4.790 4.340 0.000 0.000 0.284 81 R C -0.828 175.280 176.300 -0.321 0.000 0.968 81 R CA -0.808 55.164 56.100 -0.213 0.000 0.924 81 R CB 1.487 31.573 30.300 -0.358 0.000 1.162 81 R HN 0.643 nan 8.270 nan 0.000 0.465 82 C N 3.820 123.021 119.300 -0.165 0.000 2.633 82 C HA 0.123 4.583 4.460 0.000 0.000 0.415 82 C C -1.037 173.796 174.990 -0.263 0.000 1.393 82 C CA -1.397 57.470 59.018 -0.252 0.000 1.700 82 C CB -0.079 27.746 27.740 0.141 0.000 2.541 82 C HN 0.670 nan 8.230 nan 0.000 0.603 83 P HA -0.102 nan 4.420 nan 0.000 0.221 83 P C 1.516 178.760 177.300 -0.093 0.000 1.145 83 P CA 1.567 64.555 63.100 -0.186 0.000 0.795 83 P CB 0.154 31.764 31.700 -0.151 0.000 0.775 84 S N -1.221 114.441 115.700 -0.063 0.000 2.444 84 S HA -0.050 4.420 4.470 0.000 0.000 0.223 84 S C 1.830 176.414 174.600 -0.026 0.000 1.054 84 S CA 0.982 59.164 58.200 -0.030 0.000 0.947 84 S CB -0.869 62.325 63.200 -0.012 0.000 0.850 84 S HN 0.338 nan 8.310 nan 0.000 0.527 85 C N 0.159 119.450 119.300 -0.016 0.000 3.038 85 C HA 0.733 5.193 4.460 0.000 0.000 0.279 85 C C 1.919 176.891 174.990 -0.030 0.000 1.276 85 C CA 0.081 59.092 59.018 -0.012 0.000 1.697 85 C CB -0.582 27.163 27.740 0.008 0.000 2.032 85 C HN 0.900 nan 8.230 nan 0.000 0.636 86 G N 1.837 110.598 108.800 -0.064 0.000 2.189 86 G HA2 -0.252 3.708 3.960 0.000 0.000 0.267 86 G HA3 -0.252 3.708 3.960 0.000 0.000 0.267 86 G C 0.256 175.041 174.900 -0.191 0.000 0.975 86 G CA 1.104 46.123 45.100 -0.134 0.000 0.644 86 G HN 1.317 nan 8.290 nan 0.000 0.537 87 T N -0.855 113.658 114.554 -0.068 0.000 2.932 87 T HA 0.445 4.795 4.350 0.000 0.000 0.312 87 T C 0.381 174.979 174.700 -0.171 0.000 1.071 87 T CA 0.295 62.350 62.100 -0.075 0.000 1.128 87 T CB 0.808 69.633 68.868 -0.072 0.000 0.984 87 T HN 0.417 nan 8.240 nan 0.000 0.549 88 H N 1.178 120.140 119.070 -0.181 0.000 2.525 88 H HA 0.529 5.085 4.556 0.000 0.000 0.339 88 H C -0.927 174.198 175.328 -0.338 0.000 1.109 88 H CA -0.183 55.790 56.048 -0.126 0.000 1.352 88 H CB 0.552 30.274 29.762 -0.068 0.000 1.461 88 H HN 0.671 nan 8.280 nan 0.000 0.533 89 Y N 0.458 120.884 120.300 0.210 0.000 2.457 89 Y HA 0.354 4.904 4.550 0.000 0.000 0.343 89 Y C -0.158 175.839 175.900 0.162 0.000 0.994 89 Y CA -0.944 57.260 58.100 0.173 0.000 1.031 89 Y CB 1.980 40.562 38.460 0.203 0.000 1.246 89 Y HN 0.446 nan 8.280 nan 0.000 0.449 90 K N 2.832 123.385 120.400 0.254 0.000 2.471 90 K HA 0.519 4.839 4.320 0.000 0.000 0.252 90 K C -1.729 174.967 176.600 0.160 0.000 0.938 90 K CA -0.902 55.497 56.287 0.186 0.000 0.796 90 K CB 1.646 34.221 32.500 0.126 0.000 1.161 90 K HN 0.643 nan 8.250 nan 0.000 0.425 91 L N 4.740 126.054 121.223 0.152 0.000 2.380 91 L HA 0.221 4.561 4.340 0.000 0.000 0.273 91 L C -0.569 176.363 176.870 0.103 0.000 1.138 91 L CA 0.108 55.023 54.840 0.124 0.000 0.832 91 L CB 1.317 43.453 42.059 0.129 0.000 1.124 91 L HN 0.425 nan 8.230 nan 0.000 0.454 92 V N 4.578 124.546 119.914 0.089 0.000 2.315 92 V HA 0.546 4.666 4.120 0.000 0.000 0.265 92 V C -2.323 173.824 176.094 0.089 0.000 1.019 92 V CA -1.512 60.835 62.300 0.078 0.000 0.824 92 V CB 0.216 32.076 31.823 0.061 0.000 1.072 92 V HN 0.686 nan 8.190 nan 0.000 0.448 93 P HA 0.140 nan 4.420 nan 0.000 0.271 93 P C 0.092 177.538 177.300 0.243 0.000 1.233 93 P CA 0.541 63.761 63.100 0.201 0.000 0.795 93 P CB 0.255 32.157 31.700 0.338 0.000 0.936 94 H N -1.945 117.133 119.070 0.014 0.000 2.741 94 H HA -0.229 4.327 4.556 0.000 0.000 0.323 94 H C 1.220 176.548 175.328 -0.001 0.000 1.163 94 H CA 1.410 57.462 56.048 0.006 0.000 1.124 94 H CB -1.259 28.505 29.762 0.004 0.000 1.035 94 H HN 0.533 nan 8.280 nan 0.000 0.790 95 Q N -2.085 117.804 119.800 0.148 0.000 2.315 95 Q HA -0.243 4.097 4.340 0.000 0.000 0.257 95 Q C 1.778 177.814 176.000 0.061 0.000 2.389 95 Q CA 2.704 58.555 55.803 0.081 0.000 0.827 95 Q CB -1.447 27.316 28.738 0.042 0.000 1.859 95 Q HN 1.048 nan 8.270 nan 0.000 0.484 96 L N -2.170 119.087 121.223 0.058 0.000 3.572 96 L HA -0.327 4.013 4.340 0.000 0.000 0.053 96 L C -0.009 176.925 176.870 0.107 0.000 4.349 96 L CA 2.675 57.529 54.840 0.023 0.000 0.629 96 L CB -1.489 40.523 42.059 -0.078 0.000 3.504 96 L HN 1.069 nan 8.230 nan 0.000 0.812 97 A N 0.649 123.527 122.820 0.096 0.000 2.347 97 A HA 0.428 4.748 4.320 0.000 0.000 0.287 97 A C 0.136 177.839 177.584 0.199 0.000 1.199 97 A CA -0.039 52.075 52.037 0.128 0.000 0.851 97 A CB -0.327 18.728 19.000 0.091 0.000 1.118 97 A HN 0.534 nan 8.150 nan 0.000 0.525 98 H N 0.000 119.085 119.070 0.025 0.000 2.539 98 H HA 0.000 4.556 4.556 0.000 0.000 0.296 98 H CA 0.000 56.062 56.048 0.023 0.000 1.023 98 H CB 0.000 29.774 29.762 0.021 0.000 1.292 98 H HN 0.000 nan 8.280 nan 0.000 0.496