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 2nyh_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXTFRDTSAI ASWHAHVYFD ASSRDAAWTL REQIEAHWSG KLQLGRFHER DATA SEQUENCE PVGPHPXWSY QLAFTQEQFA DLVGWLTLNH GALDIFLHPN TGDALRDHRD DATA SEQUENCE AAVWIGHSHE LVLSAL 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.940 3.960 -0.033 0.000 0.244 0 G C 0.000 174.906 174.900 0.010 0.000 0.946 0 G CA 0.000 45.113 45.100 0.021 0.000 0.502 3 F N 2.755 122.701 119.950 -0.007 0.000 2.443 3 F HA 0.519 5.026 4.527 -0.032 0.000 0.353 3 F C 1.369 177.160 175.800 -0.014 0.000 1.101 3 F CA -0.191 57.804 58.000 -0.008 0.000 1.226 3 F CB 0.694 39.691 39.000 -0.005 0.000 1.140 3 F HN 0.237 nan 8.300 nan 0.000 0.557 4 R N 1.739 122.291 120.500 0.088 0.000 2.732 4 R HA 0.348 4.669 4.340 -0.033 0.000 0.278 4 R C -1.001 175.331 176.300 0.055 0.000 0.976 4 R CA -1.072 55.054 56.100 0.044 0.000 0.963 4 R CB 1.364 31.652 30.300 -0.020 0.000 1.150 4 R HN 0.517 nan 8.270 nan 0.000 0.478 5 D N 0.065 120.482 120.400 0.029 0.000 2.294 5 D HA 0.016 4.636 4.640 -0.033 0.000 0.250 5 D C 0.891 177.185 176.300 -0.009 0.000 1.058 5 D CA 0.030 54.042 54.000 0.019 0.000 0.950 5 D CB 1.942 42.751 40.800 0.014 0.000 1.158 5 D HN 0.434 nan 8.370 nan 0.000 0.453 6 T N 0.010 114.558 114.554 -0.009 0.000 2.977 6 T HA -0.146 4.184 4.350 -0.033 0.000 0.271 6 T C 1.794 176.470 174.700 -0.040 0.000 1.105 6 T CA 1.809 63.893 62.100 -0.027 0.000 1.116 6 T CB -0.064 68.797 68.868 -0.012 0.000 0.878 6 T HN 0.447 nan 8.240 nan 0.000 0.509 7 S N 0.861 116.544 115.700 -0.028 0.000 2.419 7 S HA -0.017 4.433 4.470 -0.033 0.000 0.235 7 S C 2.344 176.911 174.600 -0.056 0.000 1.019 7 S CA 0.994 59.174 58.200 -0.033 0.000 0.982 7 S CB -0.720 62.468 63.200 -0.020 0.000 0.789 7 S HN 0.603 nan 8.310 nan 0.000 0.490 8 A N 1.141 123.921 122.820 -0.066 0.000 2.131 8 A HA 0.220 4.520 4.320 -0.033 0.000 0.220 8 A C 0.992 178.490 177.584 -0.143 0.000 1.158 8 A CA 0.566 52.549 52.037 -0.091 0.000 0.665 8 A CB -0.741 18.207 19.000 -0.086 0.000 0.795 8 A HN 0.638 nan 8.150 nan 0.000 0.460 9 I N -0.248 120.220 120.570 -0.170 0.000 2.312 9 I HA 0.249 4.399 4.170 -0.033 0.000 0.291 9 I C 1.386 177.375 176.117 -0.213 0.000 1.031 9 I CA -0.261 60.874 61.300 -0.274 0.000 1.293 9 I CB 1.563 39.344 38.000 -0.364 0.000 1.403 9 I HN 0.186 nan 8.210 nan 0.000 0.484 10 A N 4.859 127.541 122.820 -0.231 0.000 1.898 10 A HA 0.104 4.404 4.320 -0.033 0.000 0.214 10 A C 0.945 178.429 177.584 -0.168 0.000 1.183 10 A CA 1.332 53.270 52.037 -0.165 0.000 0.622 10 A CB -0.052 18.858 19.000 -0.150 0.000 0.824 10 A HN 0.747 nan 8.150 nan 0.000 0.444 11 S N -4.294 111.236 115.700 -0.283 0.000 2.655 11 S HA 0.530 4.980 4.470 -0.033 0.000 0.266 11 S C -1.699 172.597 174.600 -0.507 0.000 1.149 11 S CA -0.935 57.112 58.200 -0.256 0.000 0.818 11 S CB 0.175 63.263 63.200 -0.187 0.000 1.130 11 S HN 0.418 nan 8.310 nan 0.000 0.476 12 W N 0.160 121.090 121.300 -0.616 0.000 2.781 12 W HA 0.665 5.304 4.660 -0.035 0.000 0.345 12 W C -0.051 175.962 176.519 -0.843 0.000 1.085 12 W CA -0.380 56.454 57.345 -0.852 0.000 1.198 12 W CB 1.491 30.265 29.460 -1.143 0.000 1.423 12 W HN 0.725 nan 8.180 nan 0.000 0.532 13 H N 0.851 119.546 119.070 -0.624 0.000 2.524 13 H HA 0.769 5.304 4.556 -0.034 0.000 0.353 13 H C -0.644 174.451 175.328 -0.390 0.000 1.136 13 H CA -1.132 54.605 56.048 -0.519 0.000 1.193 13 H CB 1.940 31.424 29.762 -0.463 0.000 1.558 13 H HN 0.471 nan 8.280 nan 0.000 0.515 14 A N 2.816 125.554 122.820 -0.138 0.000 2.386 14 A HA 0.420 4.721 4.320 -0.033 0.000 0.311 14 A C -1.248 176.066 177.584 -0.450 0.000 1.068 14 A CA -0.727 51.207 52.037 -0.171 0.000 0.743 14 A CB 1.135 20.133 19.000 -0.003 0.000 1.258 14 A HN 0.790 nan 8.150 nan 0.000 0.429 15 H N 1.626 120.632 119.070 -0.108 0.000 2.589 15 H HA 0.355 4.891 4.556 -0.033 0.000 0.335 15 H C -1.001 174.256 175.328 -0.118 0.000 1.019 15 H CA -0.543 55.465 56.048 -0.067 0.000 1.213 15 H CB 1.719 31.507 29.762 0.043 0.000 1.472 15 H HN 0.369 nan 8.280 nan 0.000 0.508 16 V N 5.036 124.853 119.914 -0.161 0.000 2.427 16 V HA 0.005 4.105 4.120 -0.033 0.000 0.268 16 V C -0.232 176.030 176.094 0.280 0.000 1.046 16 V CA -0.215 61.996 62.300 -0.148 0.000 0.970 16 V CB -0.368 31.080 31.823 -0.625 0.000 1.001 16 V HN 0.518 nan 8.190 nan 0.000 0.476 17 Y N 6.181 126.584 120.300 0.172 0.000 2.334 17 Y HA 0.758 5.286 4.550 -0.037 0.000 0.328 17 Y C 0.059 176.152 175.900 0.321 0.000 1.130 17 Y CA -1.756 56.452 58.100 0.181 0.000 1.163 17 Y CB 1.519 40.005 38.460 0.043 0.000 1.207 17 Y HN 0.690 nan 8.280 nan 0.000 0.471 18 F N -0.162 119.907 119.950 0.198 0.000 2.779 18 F HA 0.726 5.233 4.527 -0.033 0.000 0.316 18 F C -1.579 174.172 175.800 -0.082 0.000 1.164 18 F CA -1.329 56.749 58.000 0.130 0.000 0.924 18 F CB 1.502 40.645 39.000 0.239 0.000 1.348 18 F HN 0.345 nan 8.300 nan 0.000 0.467 19 D N 0.094 120.436 120.400 -0.097 0.000 2.798 19 D HA 0.577 5.197 4.640 -0.033 0.000 0.308 19 D C 0.649 176.693 176.300 -0.426 0.000 1.187 19 D CA -0.211 53.325 54.000 -0.773 0.000 1.033 19 D CB 0.841 41.249 40.800 -0.653 0.000 1.445 19 D HN 0.805 nan 8.370 nan 0.000 0.550 20 A N 0.056 122.476 122.820 -0.666 0.000 1.940 20 A HA -0.149 4.151 4.320 -0.033 0.000 0.219 20 A C 2.056 179.688 177.584 0.080 0.000 1.176 20 A CA 3.081 55.087 52.037 -0.051 0.000 0.631 20 A CB -1.385 17.619 19.000 0.007 0.000 0.814 20 A HN 0.734 nan 8.150 nan 0.000 0.446 21 S N 0.020 115.721 115.700 0.001 0.000 2.419 21 S HA -0.113 4.337 4.470 -0.033 0.000 0.233 21 S C 1.529 176.197 174.600 0.113 0.000 1.016 21 S CA 1.771 60.000 58.200 0.049 0.000 0.974 21 S CB -0.533 62.674 63.200 0.011 0.000 0.786 21 S HN 1.063 nan 8.310 nan 0.000 0.492 22 S N 0.711 116.515 115.700 0.173 0.000 2.749 22 S HA 0.298 4.748 4.470 -0.033 0.000 0.246 22 S C 1.428 176.228 174.600 0.334 0.000 1.023 22 S CA -0.288 58.050 58.200 0.229 0.000 1.012 22 S CB -0.028 63.307 63.200 0.225 0.000 0.942 22 S HN 0.729 nan 8.310 nan 0.000 0.531 23 R N 1.795 122.549 120.500 0.424 0.000 2.096 23 R HA -0.087 4.233 4.340 -0.033 0.000 0.235 23 R C 0.666 177.193 176.300 0.379 0.000 1.127 23 R CA 1.806 58.225 56.100 0.531 0.000 0.968 23 R CB -0.801 29.915 30.300 0.693 0.000 0.861 23 R HN 0.208 nan 8.270 nan 0.000 0.440 24 D N 1.539 122.100 120.400 0.268 0.000 2.117 24 D HA -0.078 4.542 4.640 -0.033 0.000 0.198 24 D C 2.054 178.485 176.300 0.219 0.000 0.982 24 D CA 1.806 55.931 54.000 0.208 0.000 0.828 24 D CB -0.321 40.562 40.800 0.138 0.000 0.967 24 D HN 0.427 nan 8.370 nan 0.000 0.464 25 A N 1.171 124.105 122.820 0.190 0.000 1.902 25 A HA -0.061 4.240 4.320 -0.033 0.000 0.217 25 A C 2.331 180.029 177.584 0.190 0.000 1.181 25 A CA 2.292 54.426 52.037 0.162 0.000 0.623 25 A CB -0.785 18.297 19.000 0.137 0.000 0.818 25 A HN 0.232 nan 8.150 nan 0.000 0.443 26 A N -1.275 121.676 122.820 0.218 0.000 1.908 26 A HA -0.221 4.079 4.320 -0.033 0.000 0.218 26 A C 2.146 179.910 177.584 0.299 0.000 1.181 26 A CA 1.464 53.645 52.037 0.241 0.000 0.627 26 A CB -0.950 17.915 19.000 -0.225 0.000 0.818 26 A HN 0.856 nan 8.150 nan 0.000 0.445 27 W N 0.911 122.217 121.300 0.010 0.000 2.358 27 W HA -0.152 4.488 4.660 -0.035 0.000 0.303 27 W C 1.928 178.373 176.519 -0.124 0.000 1.208 27 W CA 2.129 59.318 57.345 -0.260 0.000 1.274 27 W CB -0.562 28.687 29.460 -0.353 0.000 1.138 27 W HN 0.372 nan 8.180 nan 0.000 0.515 28 T N 1.956 116.564 114.554 0.089 0.000 2.708 28 T HA -0.259 4.071 4.350 -0.033 0.000 0.266 28 T C 1.733 176.432 174.700 -0.002 0.000 1.037 28 T CA 1.722 63.842 62.100 0.033 0.000 1.146 28 T CB -0.727 68.201 68.868 0.099 0.000 0.865 28 T HN 0.065 nan 8.240 nan 0.000 0.435 29 L N 1.406 122.672 121.223 0.072 0.000 2.012 29 L HA -0.019 4.301 4.340 -0.033 0.000 0.210 29 L C 2.536 179.475 176.870 0.116 0.000 1.073 29 L CA 1.777 56.709 54.840 0.154 0.000 0.748 29 L CB -0.583 41.611 42.059 0.226 0.000 0.891 29 L HN 0.093 nan 8.230 nan 0.000 0.431 30 R N -0.704 119.761 120.500 -0.057 0.000 2.094 30 R HA -0.193 4.128 4.340 -0.033 0.000 0.239 30 R C 2.010 178.085 176.300 -0.376 0.000 1.137 30 R CA 1.821 57.709 56.100 -0.354 0.000 0.943 30 R CB -0.171 29.565 30.300 -0.940 0.000 0.850 30 R HN 0.378 nan 8.270 nan 0.000 0.433 31 E N 0.166 120.074 120.200 -0.485 0.000 2.208 31 E HA -0.176 4.154 4.350 -0.033 0.000 0.193 31 E C 1.819 178.343 176.600 -0.126 0.000 0.988 31 E CA 0.881 57.058 56.400 -0.371 0.000 0.828 31 E CB -0.084 29.362 29.700 -0.423 0.000 0.763 31 E HN 0.339 nan 8.360 nan 0.000 0.478 32 Q N 0.475 120.268 119.800 -0.011 0.000 2.187 32 Q HA 0.051 4.371 4.340 -0.033 0.000 0.199 32 Q C 2.042 178.130 176.000 0.147 0.000 0.957 32 Q CA 0.692 56.571 55.803 0.127 0.000 0.857 32 Q CB -0.126 28.779 28.738 0.277 0.000 0.929 32 Q HN 0.269 nan 8.270 nan 0.000 0.453 33 I N 0.445 121.114 120.570 0.165 0.000 2.163 33 I HA -0.275 3.875 4.170 -0.033 0.000 0.243 33 I C 2.189 178.389 176.117 0.138 0.000 1.085 33 I CA 1.252 62.646 61.300 0.157 0.000 1.347 33 I CB -0.327 37.746 38.000 0.123 0.000 1.044 33 I HN 0.247 nan 8.210 nan 0.000 0.408 34 E N 0.924 121.133 120.200 0.016 0.000 2.049 34 E HA -0.295 4.036 4.350 -0.033 0.000 0.198 34 E C 2.309 178.908 176.600 -0.001 0.000 1.007 34 E CA 1.842 58.231 56.400 -0.017 0.000 0.809 34 E CB -0.313 29.323 29.700 -0.106 0.000 0.749 34 E HN 0.549 nan 8.360 nan 0.000 0.450 35 A N 0.505 123.312 122.820 -0.021 0.000 1.858 35 A HA -0.230 4.071 4.320 -0.033 0.000 0.216 35 A C 2.041 179.567 177.584 -0.096 0.000 1.190 35 A CA 2.059 54.067 52.037 -0.050 0.000 0.617 35 A CB -0.995 17.981 19.000 -0.041 0.000 0.827 35 A HN 0.415 nan 8.150 nan 0.000 0.443 36 H N -2.440 116.467 119.070 -0.272 0.000 2.319 36 H HA -0.157 4.379 4.556 -0.032 0.000 0.299 36 H C 1.280 176.172 175.328 -0.727 0.000 1.092 36 H CA 1.877 57.551 56.048 -0.624 0.000 1.302 36 H CB -0.063 29.033 29.762 -1.110 0.000 1.373 36 H HN 0.628 nan 8.280 nan 0.000 0.497 37 W N 0.493 121.760 121.300 -0.053 0.000 3.223 37 W HA 0.248 4.888 4.660 -0.033 0.000 0.389 37 W C 0.351 176.821 176.519 -0.083 0.000 1.118 37 W CA 0.549 57.847 57.345 -0.078 0.000 1.902 37 W CB -0.015 29.366 29.460 -0.132 0.000 1.094 37 W HN 0.137 nan 8.180 nan 0.000 0.666 38 S N 0.159 115.876 115.700 0.028 0.000 3.581 38 S HA -0.181 4.269 4.470 -0.033 0.000 0.354 38 S C 1.288 175.903 174.600 0.025 0.000 1.059 38 S CA 1.222 59.422 58.200 -0.001 0.000 1.060 38 S CB -1.633 61.552 63.200 -0.024 0.000 0.908 38 S HN 0.745 nan 8.310 nan 0.000 0.475 39 G N 0.132 108.957 108.800 0.041 0.000 2.153 39 G HA2 -0.358 3.582 3.960 -0.033 0.000 0.252 39 G HA3 -0.358 3.582 3.960 -0.033 0.000 0.252 39 G C 0.673 175.590 174.900 0.029 0.000 0.994 39 G CA 0.756 45.868 45.100 0.019 0.000 0.698 39 G HN 0.521 nan 8.290 nan 0.000 0.521 40 K N -0.589 119.848 120.400 0.061 0.000 2.361 40 K HA 0.284 4.584 4.320 -0.033 0.000 0.196 40 K C 1.388 177.998 176.600 0.017 0.000 1.039 40 K CA 0.200 56.517 56.287 0.050 0.000 1.001 40 K CB 0.204 32.754 32.500 0.084 0.000 0.795 40 K HN 0.511 nan 8.250 nan 0.000 0.495 41 L N 2.729 123.945 121.223 -0.012 0.000 2.290 41 L HA 0.152 4.472 4.340 -0.033 0.000 0.284 41 L C 0.192 177.040 176.870 -0.038 0.000 1.078 41 L CA -0.346 54.447 54.840 -0.078 0.000 0.815 41 L CB 0.764 42.688 42.059 -0.225 0.000 1.162 41 L HN 0.022 nan 8.230 nan 0.000 0.435 42 Q N 3.440 123.230 119.800 -0.016 0.000 2.263 42 Q HA 0.205 4.526 4.340 -0.033 0.000 0.289 42 Q C -0.796 175.194 176.000 -0.016 0.000 1.061 42 Q CA 0.156 55.953 55.803 -0.009 0.000 0.927 42 Q CB 0.810 29.547 28.738 -0.001 0.000 1.154 42 Q HN 0.292 nan 8.270 nan 0.000 0.378 43 L N 2.203 123.422 121.223 -0.007 0.000 2.381 43 L HA 0.662 4.982 4.340 -0.033 0.000 0.274 43 L C -0.203 176.684 176.870 0.028 0.000 0.988 43 L CA -0.155 54.691 54.840 0.011 0.000 0.824 43 L CB 1.801 43.847 42.059 -0.022 0.000 1.263 43 L HN 0.591 nan 8.230 nan 0.000 0.410 44 G N 3.431 112.277 108.800 0.078 0.000 2.557 44 G HA2 0.465 4.405 3.960 -0.033 0.000 0.292 44 G HA3 0.465 4.405 3.960 -0.033 0.000 0.292 44 G C -0.469 174.477 174.900 0.076 0.000 1.237 44 G CA -0.871 44.285 45.100 0.095 0.000 0.978 44 G HN 0.692 nan 8.290 nan 0.000 0.498 45 R N -1.268 119.222 120.500 -0.017 0.000 2.734 45 R HA 0.074 4.395 4.340 -0.033 0.000 0.266 45 R C -0.593 175.683 176.300 -0.039 0.000 1.044 45 R CA -0.203 55.816 56.100 -0.135 0.000 1.128 45 R CB 0.512 30.564 30.300 -0.414 0.000 1.010 45 R HN 0.342 nan 8.270 nan 0.000 0.461 46 F N 3.815 123.738 119.950 -0.045 0.000 2.462 46 F HA 0.089 4.597 4.527 -0.032 0.000 0.354 46 F C -0.158 175.763 175.800 0.201 0.000 1.192 46 F CA -0.249 57.874 58.000 0.206 0.000 1.173 46 F CB -0.126 39.037 39.000 0.273 0.000 1.402 46 F HN 0.344 nan 8.300 nan 0.000 0.595 47 H N 5.293 124.467 119.070 0.173 0.000 2.782 47 H HA 0.147 4.683 4.556 -0.033 0.000 0.285 47 H C 0.177 175.331 175.328 -0.290 0.000 1.093 47 H CA -0.052 55.989 56.048 -0.011 0.000 1.410 47 H CB 0.632 30.413 29.762 0.031 0.000 1.439 47 H HN 0.637 nan 8.280 nan 0.000 0.469 48 E N 4.353 124.315 120.200 -0.397 0.000 2.338 48 E HA 0.118 4.449 4.350 -0.033 0.000 0.231 48 E C 0.345 175.973 176.600 -1.620 0.000 1.231 48 E CA -0.287 55.345 56.400 -1.281 0.000 1.490 48 E CB 0.445 29.520 29.700 -1.042 0.000 1.360 48 E HN 0.570 nan 8.360 nan 0.000 0.435 49 R N -1.076 118.888 120.500 -0.892 0.000 2.692 49 R HA 0.431 4.751 4.340 -0.033 0.000 0.269 49 R C -3.361 172.871 176.300 -0.113 0.000 1.030 49 R CA -2.226 53.612 56.100 -0.437 0.000 0.882 49 R CB 0.442 30.594 30.300 -0.246 0.000 1.250 49 R HN -0.235 nan 8.270 nan 0.000 0.465 50 P HA 0.036 nan 4.420 nan 0.000 0.267 50 P C -0.570 176.694 177.300 -0.060 0.000 1.209 50 P CA -0.307 62.787 63.100 -0.010 0.000 0.763 50 P CB 0.892 32.588 31.700 -0.006 0.000 0.816 51 V N 0.765 120.650 119.914 -0.048 0.000 2.735 51 V HA 0.905 5.005 4.120 -0.033 0.000 0.310 51 V C 0.606 176.702 176.094 0.004 0.000 1.061 51 V CA 0.087 62.340 62.300 -0.078 0.000 0.913 51 V CB 1.074 32.750 31.823 -0.245 0.000 1.005 51 V HN 0.888 nan 8.190 nan 0.000 0.428 52 G N 4.680 113.452 108.800 -0.047 0.000 2.574 52 G HA2 -0.211 3.729 3.960 -0.033 0.000 0.286 52 G HA3 -0.211 3.729 3.960 -0.033 0.000 0.286 52 G C -1.011 173.767 174.900 -0.203 0.000 1.212 52 G CA 0.370 45.417 45.100 -0.088 0.000 0.979 52 G HN 0.959 nan 8.290 nan 0.000 0.557 53 P HA 0.091 nan 4.420 nan 0.000 0.245 53 P C 0.021 177.067 177.300 -0.423 0.000 1.212 53 P CA 0.698 63.543 63.100 -0.426 0.000 0.774 53 P CB -0.075 31.331 31.700 -0.490 0.000 0.999 54 H N 2.377 121.408 119.070 -0.065 0.000 2.723 54 H HA 0.261 4.796 4.556 -0.034 0.000 0.294 54 H C -1.841 173.338 175.328 -0.248 0.000 1.079 54 H CA -2.163 53.798 56.048 -0.144 0.000 1.411 54 H CB 0.300 29.974 29.762 -0.147 0.000 1.439 54 H HN 0.250 nan 8.280 nan 0.000 0.474 58 S N 0.706 116.321 115.700 -0.141 0.000 2.567 58 S HA 0.872 5.323 4.470 -0.033 0.000 0.270 58 S C -1.716 173.212 174.600 0.546 0.000 1.152 58 S CA -0.932 57.443 58.200 0.292 0.000 0.835 58 S CB 2.333 65.644 63.200 0.184 0.000 1.115 58 S HN 0.892 nan 8.310 nan 0.000 0.459 59 Y N -0.455 120.117 120.300 0.453 0.000 2.524 59 Y HA 0.759 5.291 4.550 -0.031 0.000 0.347 59 Y C -0.654 175.362 175.900 0.194 0.000 1.005 59 Y CA -1.040 57.247 58.100 0.313 0.000 1.025 59 Y CB 1.294 39.933 38.460 0.299 0.000 1.275 59 Y HN 0.928 nan 8.280 nan 0.000 0.460 60 Q N 3.047 122.990 119.800 0.238 0.000 2.230 60 Q HA 0.666 4.986 4.340 -0.033 0.000 0.253 60 Q C -1.815 174.156 176.000 -0.048 0.000 0.919 60 Q CA -0.759 54.976 55.803 -0.113 0.000 0.908 60 Q CB 1.334 29.993 28.738 -0.132 0.000 1.245 60 Q HN 0.922 nan 8.270 nan 0.000 0.437 61 L N 2.259 123.382 121.223 -0.167 0.000 2.362 61 L HA 0.846 5.166 4.340 -0.033 0.000 0.271 61 L C -0.824 176.014 176.870 -0.053 0.000 1.002 61 L CA -0.994 53.812 54.840 -0.057 0.000 0.818 61 L CB 2.044 44.084 42.059 -0.031 0.000 1.298 61 L HN 0.736 nan 8.230 nan 0.000 0.420 62 A N 2.931 125.758 122.820 0.012 0.000 2.365 62 A HA 0.956 5.256 4.320 -0.033 0.000 0.318 62 A C -1.101 176.591 177.584 0.179 0.000 1.091 62 A CA -0.354 51.708 52.037 0.042 0.000 0.763 62 A CB 1.274 20.257 19.000 -0.028 0.000 1.248 62 A HN 0.616 nan 8.150 nan 0.000 0.442 63 F N -0.919 119.043 119.950 0.020 0.000 2.773 63 F HA 0.753 5.259 4.527 -0.034 0.000 0.314 63 F C -0.047 175.806 175.800 0.089 0.000 1.160 63 F CA -0.405 57.583 58.000 -0.020 0.000 0.920 63 F CB 0.817 39.726 39.000 -0.153 0.000 1.323 63 F HN 0.650 nan 8.300 nan 0.000 0.457 64 T N -1.957 112.726 114.554 0.216 0.000 2.881 64 T HA 0.297 4.627 4.350 -0.033 0.000 0.278 64 T C 0.723 175.614 174.700 0.319 0.000 0.982 64 T CA 0.044 62.248 62.100 0.173 0.000 0.989 64 T CB 1.616 70.558 68.868 0.124 0.000 1.058 64 T HN 0.927 nan 8.240 nan 0.000 0.529 65 Q N 0.313 120.292 119.800 0.298 0.000 2.181 65 Q HA -0.161 4.160 4.340 -0.033 0.000 0.205 65 Q C 1.697 177.839 176.000 0.236 0.000 0.980 65 Q CA 1.964 57.963 55.803 0.326 0.000 0.862 65 Q CB -0.499 28.362 28.738 0.205 0.000 0.905 65 Q HN 0.837 nan 8.270 nan 0.000 0.429 66 E N -0.420 119.884 120.200 0.173 0.000 2.427 66 E HA -0.080 4.250 4.350 -0.033 0.000 0.196 66 E C 1.302 177.985 176.600 0.138 0.000 1.028 66 E CA 0.718 57.197 56.400 0.132 0.000 0.864 66 E CB 0.143 29.899 29.700 0.094 0.000 0.813 66 E HN 0.522 nan 8.360 nan 0.000 0.514 67 Q N -1.181 118.724 119.800 0.175 0.000 2.356 67 Q HA 0.118 4.438 4.340 -0.033 0.000 0.205 67 Q C 1.168 177.204 176.000 0.061 0.000 0.901 67 Q CA -0.185 55.681 55.803 0.104 0.000 0.938 67 Q CB 0.094 28.875 28.738 0.072 0.000 1.081 67 Q HN 0.254 nan 8.270 nan 0.000 0.517 68 F N 1.758 121.723 119.950 0.026 0.000 2.069 68 F HA -0.263 4.244 4.527 -0.034 0.000 0.298 68 F C 2.122 177.809 175.800 -0.189 0.000 1.113 68 F CA 1.769 59.705 58.000 -0.106 0.000 1.214 68 F CB -0.201 38.667 39.000 -0.220 0.000 0.978 68 F HN 0.055 nan 8.300 nan 0.000 0.474 69 A N -0.186 122.733 122.820 0.165 0.000 1.902 69 A HA -0.180 4.121 4.320 -0.033 0.000 0.217 69 A C 1.967 179.534 177.584 -0.029 0.000 1.181 69 A CA 1.946 54.031 52.037 0.079 0.000 0.623 69 A CB -1.026 18.052 19.000 0.130 0.000 0.818 69 A HN 0.449 nan 8.150 nan 0.000 0.443 70 D N -0.503 119.896 120.400 -0.001 0.000 2.097 70 D HA -0.123 4.497 4.640 -0.033 0.000 0.195 70 D C 1.861 178.172 176.300 0.018 0.000 0.989 70 D CA 1.351 55.389 54.000 0.064 0.000 0.827 70 D CB -0.390 40.504 40.800 0.156 0.000 0.966 70 D HN 0.334 nan 8.370 nan 0.000 0.456 71 L N 0.357 121.412 121.223 -0.279 0.000 2.023 71 L HA -0.081 4.239 4.340 -0.033 0.000 0.205 71 L C 2.172 178.793 176.870 -0.415 0.000 1.073 71 L CA 1.322 55.826 54.840 -0.561 0.000 0.745 71 L CB -0.485 40.861 42.059 -1.188 0.000 0.900 71 L HN -0.113 nan 8.230 nan 0.000 0.435 72 V N 0.074 119.619 119.914 -0.616 0.000 2.453 72 V HA -0.114 3.987 4.120 -0.033 0.000 0.247 72 V C 2.620 178.553 176.094 -0.269 0.000 1.048 72 V CA 1.483 63.429 62.300 -0.588 0.000 1.049 72 V CB -1.560 29.608 31.823 -1.092 0.000 0.672 72 V HN 0.611 nan 8.190 nan 0.000 0.457 73 G N -1.114 107.590 108.800 -0.160 0.000 2.446 73 G HA2 -0.343 3.597 3.960 -0.033 0.000 0.217 73 G HA3 -0.343 3.597 3.960 -0.033 0.000 0.217 73 G C 1.400 176.333 174.900 0.056 0.000 1.168 73 G CA 0.937 46.022 45.100 -0.026 0.000 0.771 73 G HN 0.635 nan 8.290 nan 0.000 0.551 74 W N 1.002 122.250 121.300 -0.087 0.000 2.381 74 W HA 0.064 4.706 4.660 -0.031 0.000 0.301 74 W C 2.375 178.868 176.519 -0.044 0.000 1.205 74 W CA 1.029 58.350 57.345 -0.039 0.000 1.285 74 W CB -0.167 29.299 29.460 0.010 0.000 1.133 74 W HN 0.119 nan 8.180 nan 0.000 0.521 75 L N -0.292 121.017 121.223 0.145 0.000 2.083 75 L HA -0.229 4.091 4.340 -0.033 0.000 0.209 75 L C 2.416 179.248 176.870 -0.064 0.000 1.083 75 L CA 1.762 56.599 54.840 -0.004 0.000 0.752 75 L CB -1.239 40.793 42.059 -0.045 0.000 0.899 75 L HN -0.091 nan 8.230 nan 0.000 0.433 76 T N 0.222 114.728 114.554 -0.079 0.000 2.746 76 T HA -0.143 4.188 4.350 -0.033 0.000 0.267 76 T C 1.933 176.662 174.700 0.049 0.000 1.039 76 T CA 1.180 63.254 62.100 -0.044 0.000 1.142 76 T CB -0.182 68.647 68.868 -0.066 0.000 0.866 76 T HN 0.206 nan 8.240 nan 0.000 0.444 77 L N 0.796 121.983 121.223 -0.059 0.000 2.156 77 L HA 0.029 4.350 4.340 -0.033 0.000 0.208 77 L C 1.817 178.572 176.870 -0.192 0.000 1.095 77 L CA 0.876 55.649 54.840 -0.112 0.000 0.770 77 L CB -0.252 41.715 42.059 -0.153 0.000 0.914 77 L HN 0.218 nan 8.230 nan 0.000 0.439 78 N N -1.375 117.138 118.700 -0.311 0.000 2.171 78 N HA 0.005 4.725 4.740 -0.033 0.000 0.212 78 N C 1.297 176.648 175.510 -0.266 0.000 1.184 78 N CA 0.127 52.915 53.050 -0.437 0.000 0.888 78 N CB 0.172 38.069 38.487 -0.982 0.000 1.038 78 N HN 0.541 nan 8.380 nan 0.000 0.517 79 H N -0.708 118.245 119.070 -0.196 0.000 2.524 79 H HA 0.248 4.782 4.556 -0.035 0.000 0.282 79 H C 1.470 176.785 175.328 -0.021 0.000 1.016 79 H CA 0.799 56.799 56.048 -0.080 0.000 1.270 79 H CB -0.036 29.706 29.762 -0.033 0.000 1.394 79 H HN 0.084 nan 8.280 nan 0.000 0.568 80 G N 0.867 109.333 108.800 -0.557 0.000 2.622 80 G HA2 -0.471 3.469 3.960 -0.033 0.000 0.307 80 G HA3 -0.471 3.469 3.960 -0.033 0.000 0.307 80 G C 1.345 176.036 174.900 -0.349 0.000 1.226 80 G CA 1.138 46.009 45.100 -0.381 0.000 0.997 80 G HN 1.062 nan 8.290 nan 0.000 0.551 81 A N -0.224 122.553 122.820 -0.072 0.000 2.206 81 A HA 0.568 4.868 4.320 -0.033 0.000 0.211 81 A C 1.249 178.950 177.584 0.196 0.000 1.158 81 A CA 0.963 53.038 52.037 0.063 0.000 0.761 81 A CB -0.250 18.798 19.000 0.079 0.000 0.801 81 A HN 0.765 nan 8.150 nan 0.000 0.473 82 L N 1.572 122.937 121.223 0.236 0.000 2.281 82 L HA 0.244 4.564 4.340 -0.033 0.000 0.285 82 L C -0.761 176.370 176.870 0.435 0.000 1.074 82 L CA -0.778 54.260 54.840 0.330 0.000 0.817 82 L CB 0.694 42.923 42.059 0.284 0.000 1.168 82 L HN 0.090 nan 8.230 nan 0.000 0.434 83 D N 4.218 124.856 120.400 0.396 0.000 2.372 83 D HA 0.429 5.049 4.640 -0.033 0.000 0.243 83 D C -0.121 176.301 176.300 0.204 0.000 1.121 83 D CA 0.336 54.554 54.000 0.365 0.000 0.898 83 D CB 1.726 42.841 40.800 0.525 0.000 1.202 83 D HN 0.273 nan 8.370 nan 0.000 0.428 84 I N 2.056 122.694 120.570 0.112 0.000 2.478 84 I HA 0.172 4.323 4.170 -0.033 0.000 0.287 84 I C -0.689 175.414 176.117 -0.023 0.000 1.042 84 I CA -1.034 60.252 61.300 -0.023 0.000 1.067 84 I CB 1.531 39.484 38.000 -0.078 0.000 1.233 84 I HN 0.121 nan 8.210 nan 0.000 0.431 85 F N 8.345 128.042 119.950 -0.423 0.000 2.411 85 F HA 0.653 5.162 4.527 -0.031 0.000 0.355 85 F C -1.236 174.387 175.800 -0.295 0.000 1.117 85 F CA -0.716 56.862 58.000 -0.703 0.000 1.139 85 F CB 0.668 39.160 39.000 -0.846 0.000 1.120 85 F HN 0.197 nan 8.300 nan 0.000 0.493 86 L N 6.502 127.330 121.223 -0.658 0.000 2.362 86 L HA 0.573 4.893 4.340 -0.033 0.000 0.271 86 L C -0.983 175.581 176.870 -0.510 0.000 1.002 86 L CA -0.667 53.887 54.840 -0.476 0.000 0.818 86 L CB 2.120 44.115 42.059 -0.107 0.000 1.298 86 L HN 0.790 nan 8.230 nan 0.000 0.420 87 H N -0.004 118.831 119.070 -0.392 0.000 3.046 87 H HA 0.682 5.218 4.556 -0.033 0.000 0.363 87 H C -3.124 171.938 175.328 -0.444 0.000 1.203 87 H CA -2.067 53.764 56.048 -0.362 0.000 1.169 87 H CB 1.957 31.368 29.762 -0.586 0.000 1.851 87 H HN 0.296 nan 8.280 nan 0.000 0.546 88 P HA 0.129 nan 4.420 nan 0.000 0.276 88 P C -0.828 176.095 177.300 -0.628 0.000 1.244 88 P CA -0.559 61.778 63.100 -1.271 0.000 0.801 88 P CB 0.999 31.881 31.700 -1.363 0.000 1.006 89 N N 0.998 119.324 118.700 -0.624 0.000 2.469 89 N HA 0.173 4.894 4.740 -0.033 0.000 0.253 89 N C 0.777 176.100 175.510 -0.312 0.000 0.970 89 N CA -0.123 52.701 53.050 -0.377 0.000 0.940 89 N CB 0.945 39.191 38.487 -0.402 0.000 1.128 89 N HN 0.455 nan 8.380 nan 0.000 0.503 90 T N -2.362 112.057 114.554 -0.225 0.000 3.044 90 T HA 0.287 4.617 4.350 -0.033 0.000 0.260 90 T C 1.060 175.693 174.700 -0.113 0.000 1.019 90 T CA 0.271 62.266 62.100 -0.176 0.000 0.921 90 T CB 0.195 68.962 68.868 -0.168 0.000 1.053 90 T HN 0.570 nan 8.240 nan 0.000 0.533 91 G N 1.212 109.956 108.800 -0.093 0.000 2.144 91 G HA2 -0.146 3.795 3.960 -0.033 0.000 0.218 91 G HA3 -0.146 3.795 3.960 -0.033 0.000 0.218 91 G C -0.326 174.550 174.900 -0.040 0.000 0.988 91 G CA 0.002 45.068 45.100 -0.058 0.000 0.659 91 G HN 0.702 nan 8.290 nan 0.000 0.522 92 D N -0.164 120.213 120.400 -0.040 0.000 2.364 92 D HA 0.670 5.290 4.640 -0.033 0.000 0.251 92 D C 1.311 177.612 176.300 0.002 0.000 1.282 92 D CA 0.541 54.528 54.000 -0.023 0.000 0.927 92 D CB 0.565 41.345 40.800 -0.032 0.000 1.267 92 D HN 0.421 nan 8.370 nan 0.000 0.531 93 A N 2.955 125.788 122.820 0.021 0.000 1.892 93 A HA -0.192 4.108 4.320 -0.033 0.000 0.218 93 A C 1.920 179.558 177.584 0.089 0.000 1.188 93 A CA 1.306 53.390 52.037 0.077 0.000 0.631 93 A CB -0.424 18.598 19.000 0.037 0.000 0.822 93 A HN 0.537 nan 8.150 nan 0.000 0.447 94 L N -0.296 120.931 121.223 0.007 0.000 1.994 94 L HA -0.134 4.186 4.340 -0.033 0.000 0.208 94 L C 2.483 179.374 176.870 0.035 0.000 1.071 94 L CA 2.141 56.976 54.840 -0.009 0.000 0.745 94 L CB -0.586 41.458 42.059 -0.025 0.000 0.892 94 L HN 0.357 nan 8.230 nan 0.000 0.431 95 R N -0.606 119.906 120.500 0.019 0.000 2.148 95 R HA -0.101 4.219 4.340 -0.033 0.000 0.223 95 R C 1.845 178.155 176.300 0.018 0.000 1.088 95 R CA 1.090 57.199 56.100 0.013 0.000 0.985 95 R CB -0.403 29.890 30.300 -0.011 0.000 0.880 95 R HN 0.455 nan 8.270 nan 0.000 0.451 96 D N -0.086 120.321 120.400 0.011 0.000 2.117 96 D HA -0.138 4.482 4.640 -0.033 0.000 0.197 96 D C 1.717 177.982 176.300 -0.059 0.000 0.987 96 D CA 1.498 55.475 54.000 -0.039 0.000 0.829 96 D CB -0.165 40.605 40.800 -0.049 0.000 0.961 96 D HN 0.350 nan 8.370 nan 0.000 0.460 97 H N -0.265 118.741 119.070 -0.107 0.000 2.343 97 H HA 0.120 4.655 4.556 -0.034 0.000 0.303 97 H C 2.138 177.517 175.328 0.084 0.000 1.068 97 H CA 1.074 57.117 56.048 -0.008 0.000 1.359 97 H CB 0.217 29.932 29.762 -0.078 0.000 1.402 97 H HN -0.057 nan 8.280 nan 0.000 0.515 98 R N 0.279 120.880 120.500 0.168 0.000 2.075 98 R HA -0.084 4.237 4.340 -0.033 0.000 0.226 98 R C 0.501 176.873 176.300 0.121 0.000 1.114 98 R CA 1.715 57.889 56.100 0.124 0.000 0.972 98 R CB 0.346 30.686 30.300 0.068 0.000 0.869 98 R HN 0.305 nan 8.270 nan 0.000 0.437 99 D N -1.203 119.248 120.400 0.086 0.000 2.423 99 D HA 0.117 4.737 4.640 -0.033 0.000 0.208 99 D C 0.160 176.497 176.300 0.063 0.000 1.068 99 D CA 0.444 54.483 54.000 0.064 0.000 0.860 99 D CB 1.217 42.030 40.800 0.022 0.000 0.992 99 D HN 0.242 nan 8.370 nan 0.000 0.504 100 A N 0.443 123.299 122.820 0.060 0.000 2.637 100 A HA 0.627 4.927 4.320 -0.033 0.000 0.293 100 A C 0.629 178.267 177.584 0.090 0.000 1.216 100 A CA -0.319 51.741 52.037 0.038 0.000 0.956 100 A CB 0.014 18.982 19.000 -0.055 0.000 1.174 100 A HN 0.071 nan 8.150 nan 0.000 0.525 101 A N 0.097 123.016 122.820 0.165 0.000 2.401 101 A HA 0.591 4.891 4.320 -0.033 0.000 0.259 101 A C -0.170 177.474 177.584 0.101 0.000 1.103 101 A CA 0.041 52.197 52.037 0.197 0.000 0.789 101 A CB 0.344 19.561 19.000 0.361 0.000 1.035 101 A HN 0.575 nan 8.150 nan 0.000 0.491 102 V N 1.578 121.447 119.914 -0.075 0.000 2.735 102 V HA 0.538 4.639 4.120 -0.033 0.000 0.310 102 V C -1.156 174.814 176.094 -0.207 0.000 1.061 102 V CA -0.386 61.913 62.300 -0.002 0.000 0.913 102 V CB 1.660 33.557 31.823 0.123 0.000 1.005 102 V HN 0.964 nan 8.190 nan 0.000 0.428 103 W N 3.872 125.261 121.300 0.148 0.000 2.715 103 W HA 0.688 5.340 4.660 -0.013 0.000 0.331 103 W C -0.543 175.972 176.519 -0.006 0.000 1.031 103 W CA -0.422 56.990 57.345 0.111 0.000 1.237 103 W CB 1.564 31.109 29.460 0.141 0.000 1.378 103 W HN 0.345 nan 8.180 nan 0.000 0.454 104 I N 4.457 125.097 120.570 0.116 0.000 2.337 104 I HA 0.512 4.662 4.170 -0.033 0.000 0.291 104 I C 1.044 177.091 176.117 -0.118 0.000 1.046 104 I CA 0.890 62.115 61.300 -0.124 0.000 1.324 104 I CB 0.316 38.106 38.000 -0.348 0.000 1.409 104 I HN 0.823 nan 8.210 nan 0.000 0.494 105 G N 5.445 114.177 108.800 -0.113 0.000 3.597 105 G HA2 -0.180 3.760 3.960 -0.033 0.000 0.256 105 G HA3 -0.180 3.760 3.960 -0.033 0.000 0.256 105 G C -0.380 174.333 174.900 -0.312 0.000 1.792 105 G CA -0.460 44.568 45.100 -0.120 0.000 1.219 105 G HN 0.617 nan 8.290 nan 0.000 0.577 106 H N 0.565 119.705 119.070 0.117 0.000 2.768 106 H HA 0.699 5.237 4.556 -0.030 0.000 0.371 106 H C 0.355 175.540 175.328 -0.239 0.000 1.151 106 H CA -0.033 55.981 56.048 -0.056 0.000 1.165 106 H CB 1.878 31.564 29.762 -0.127 0.000 1.722 106 H HN 0.748 nan 8.280 nan 0.000 0.543 107 S N 1.539 116.951 115.700 -0.481 0.000 2.617 107 S HA 0.391 4.841 4.470 -0.033 0.000 0.269 107 S C -0.408 173.502 174.600 -1.150 0.000 1.292 107 S CA -0.696 56.627 58.200 -1.463 0.000 1.010 107 S CB 0.888 63.363 63.200 -1.208 0.000 0.944 107 S HN 0.665 nan 8.310 nan 0.000 0.536 108 H N -0.212 117.990 119.070 -1.447 0.000 2.865 108 H HA 0.358 4.902 4.556 -0.021 0.000 0.372 108 H C -0.762 174.383 175.328 -0.305 0.000 1.173 108 H CA -0.798 54.917 56.048 -0.555 0.000 1.147 108 H CB 1.462 31.110 29.762 -0.190 0.000 1.805 108 H HN 0.650 nan 8.280 nan 0.000 0.553 109 E N 2.441 122.627 120.200 -0.023 0.000 2.180 109 E HA 0.154 4.485 4.350 -0.033 0.000 0.283 109 E C 0.080 176.712 176.600 0.053 0.000 1.061 109 E CA -0.251 56.155 56.400 0.010 0.000 0.861 109 E CB 0.908 30.596 29.700 -0.020 0.000 1.056 109 E HN 0.306 nan 8.360 nan 0.000 0.407 110 L N 1.725 122.982 121.223 0.058 0.000 2.453 110 L HA 0.167 4.488 4.340 -0.033 0.000 0.261 110 L C 0.443 177.286 176.870 -0.045 0.000 1.179 110 L CA -0.741 54.099 54.840 -0.001 0.000 0.813 110 L CB 0.715 42.747 42.059 -0.045 0.000 1.110 110 L HN 0.189 nan 8.230 nan 0.000 0.466 111 V N 4.212 124.071 119.914 -0.092 0.000 2.221 111 V HA 0.077 4.177 4.120 -0.033 0.000 0.258 111 V C 1.165 177.184 176.094 -0.124 0.000 1.179 111 V CA -0.067 62.177 62.300 -0.095 0.000 1.022 111 V CB 0.217 31.982 31.823 -0.097 0.000 1.228 111 V HN 0.652 nan 8.190 nan 0.000 0.487 112 L N 2.259 123.419 121.223 -0.104 0.000 2.291 112 L HA -0.086 4.235 4.340 -0.033 0.000 0.214 112 L C 2.587 179.385 176.870 -0.120 0.000 1.120 112 L CA 1.283 56.046 54.840 -0.129 0.000 0.799 112 L CB -0.270 41.739 42.059 -0.084 0.000 0.925 112 L HN 0.789 nan 8.230 nan 0.000 0.446 113 S N 0.199 115.845 115.700 -0.090 0.000 2.469 113 S HA -0.145 4.305 4.470 -0.033 0.000 0.238 113 S C 2.068 176.617 174.600 -0.086 0.000 0.998 113 S CA 0.787 58.941 58.200 -0.076 0.000 0.957 113 S CB -0.302 62.864 63.200 -0.057 0.000 0.764 113 S HN 0.363 nan 8.310 nan 0.000 0.514 114 A N 1.224 123.978 122.820 -0.110 0.000 2.067 114 A HA 0.311 4.612 4.320 -0.033 0.000 0.219 114 A C 1.216 178.726 177.584 -0.123 0.000 1.158 114 A CA 0.384 52.353 52.037 -0.113 0.000 0.661 114 A CB -0.518 18.401 19.000 -0.135 0.000 0.801 114 A HN 0.569 nan 8.150 nan 0.000 0.452 115 L N 0.000 121.130 121.223 -0.156 0.000 2.949 115 L HA 0.000 4.320 4.340 -0.033 0.000 0.249 115 L CA 0.000 54.740 54.840 -0.166 0.000 0.813 115 L CB 0.000 41.914 42.059 -0.242 0.000 0.961 115 L HN 0.000 nan 8.230 nan 0.000 0.502