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 1eqz_1_H DATA FIRST_RESID 8 DATA SEQUENCE KGLGKGGAKR HRKVLRDNIQ GITKPAIRRL ARRGGVKRIS GLIYEETRGV DATA SEQUENCE LKVFLENVIR DAVTYTEHAK RKTVTAMDVV YALKRQGRTL YGFGG 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 8 K HA 0.000 nan 4.320 nan 0.000 0.191 8 K C 0.000 176.599 176.600 -0.002 0.000 0.988 8 K CA 0.000 56.285 56.287 -0.003 0.000 0.838 8 K CB 0.000 32.498 32.500 -0.004 0.000 1.064 9 G N 1.381 110.180 108.800 -0.001 0.000 4.637 9 G HA2 -0.366 3.594 3.960 0.000 0.000 0.359 9 G HA3 -0.366 3.594 3.960 0.000 0.000 0.359 9 G C -0.136 174.764 174.900 0.001 0.000 1.577 9 G CA 0.641 45.741 45.100 0.000 0.000 1.463 9 G HN 0.337 nan 8.290 nan 0.000 0.849 10 L N 2.747 123.971 121.223 0.001 0.000 2.654 10 L HA 0.470 4.810 4.340 0.000 0.000 0.271 10 L C 1.166 178.035 176.870 -0.001 0.000 1.169 10 L CA 1.559 56.401 54.840 0.002 0.000 0.947 10 L CB -1.202 40.859 42.059 0.003 0.000 1.232 10 L HN 1.936 nan 8.230 nan 0.000 0.486 11 G N 3.925 112.725 108.800 0.000 0.000 3.162 11 G HA2 0.034 3.994 3.960 0.000 0.000 0.599 11 G HA3 0.034 3.994 3.960 0.000 0.000 0.599 11 G C -0.006 174.894 174.900 -0.000 0.000 1.335 11 G CA -0.517 44.582 45.100 -0.002 0.000 1.091 11 G HN 0.671 nan 8.290 nan 0.000 0.570 12 K N 0.645 121.046 120.400 0.002 0.000 2.648 12 K HA 0.503 4.823 4.320 0.000 0.000 0.194 12 K C 1.315 177.919 176.600 0.006 0.000 1.721 12 K CA 0.545 56.835 56.287 0.004 0.000 1.183 12 K CB 1.115 33.619 32.500 0.006 0.000 1.618 12 K HN 2.196 nan 8.250 nan 0.000 0.595 13 G N 0.872 109.678 108.800 0.009 0.000 2.499 13 G HA2 -0.109 3.851 3.960 0.000 0.000 0.232 13 G HA3 -0.109 3.851 3.960 0.000 0.000 0.232 13 G C 0.671 175.583 174.900 0.019 0.000 1.251 13 G CA -0.186 44.923 45.100 0.015 0.000 0.917 13 G HN 0.590 nan 8.290 nan 0.000 0.580 14 G N 0.442 109.254 108.800 0.020 0.000 2.678 14 G HA2 0.108 4.068 3.960 0.000 0.000 0.362 14 G HA3 0.108 4.068 3.960 0.000 0.000 0.362 14 G C 1.386 176.297 174.900 0.020 0.000 1.169 14 G CA 2.961 48.072 45.100 0.018 0.000 0.933 14 G HN 2.600 nan 8.290 nan 0.000 0.587 15 A N 0.227 123.056 122.820 0.015 0.000 2.906 15 A HA 0.637 4.957 4.320 0.000 0.000 0.289 15 A C 0.448 178.042 177.584 0.017 0.000 1.675 15 A CA 1.765 53.811 52.037 0.015 0.000 1.372 15 A CB -0.437 18.570 19.000 0.011 0.000 1.091 15 A HN 1.266 nan 8.150 nan 0.000 0.579 16 K N 0.200 120.614 120.400 0.023 0.000 5.545 16 K HA 0.286 4.606 4.320 0.000 0.000 0.743 16 K C -0.803 175.820 176.600 0.038 0.000 0.922 16 K CA -0.576 55.726 56.287 0.025 0.000 1.042 16 K CB 0.153 32.663 32.500 0.017 0.000 2.010 16 K HN 0.568 nan 8.250 nan 0.000 0.997 17 R N 0.083 120.605 120.500 0.036 0.000 3.777 17 R HA -0.159 4.181 4.340 0.000 0.000 0.525 17 R C -0.777 175.589 176.300 0.110 0.000 0.241 17 R CA 1.247 57.374 56.100 0.045 0.000 1.635 17 R CB -1.674 28.644 30.300 0.029 0.000 1.033 17 R HN 1.033 nan 8.270 nan 0.000 0.552 18 H N -0.026 119.045 119.070 0.002 0.000 2.889 18 H HA -0.117 4.439 4.556 0.000 0.000 0.324 18 H C 1.276 176.605 175.328 0.003 0.000 1.274 18 H CA 0.982 57.032 56.048 0.002 0.000 1.176 18 H CB -0.281 29.482 29.762 0.002 0.000 1.479 18 H HN 0.378 nan 8.280 nan 0.000 0.438 19 R N 1.172 121.704 120.500 0.055 0.000 2.211 19 R HA -0.100 4.240 4.340 0.000 0.000 0.240 19 R C 0.650 176.987 176.300 0.062 0.000 1.144 19 R CA 1.541 57.668 56.100 0.046 0.000 0.992 19 R CB -0.053 30.252 30.300 0.009 0.000 0.869 19 R HN 0.569 nan 8.270 nan 0.000 0.462 20 K N -0.619 119.834 120.400 0.087 0.000 6.462 20 K HA -0.134 4.186 4.320 0.000 0.000 0.732 20 K C -1.373 175.250 176.600 0.037 0.000 2.476 20 K CA 0.318 56.658 56.287 0.088 0.000 1.838 20 K CB -0.947 31.600 32.500 0.079 0.000 2.513 20 K HN -0.115 nan 8.250 nan 0.000 0.198 21 V N 6.146 126.078 119.914 0.030 0.000 2.572 21 V HA 0.201 4.321 4.120 0.000 0.000 0.291 21 V C 0.881 176.984 176.094 0.016 0.000 1.039 21 V CA -0.148 62.160 62.300 0.013 0.000 1.055 21 V CB 0.515 32.344 31.823 0.009 0.000 0.969 21 V HN 0.496 nan 8.190 nan 0.000 0.482 22 L N 7.671 128.901 121.223 0.011 0.000 2.257 22 L HA 0.685 5.025 4.340 0.000 0.000 0.290 22 L C 0.277 177.153 176.870 0.010 0.000 1.044 22 L CA -0.223 54.623 54.840 0.011 0.000 0.810 22 L CB 0.666 42.730 42.059 0.010 0.000 1.193 22 L HN 0.801 nan 8.230 nan 0.000 0.425 23 R N 1.103 121.609 120.500 0.011 0.000 2.663 23 R HA 0.387 4.727 4.340 0.000 0.000 0.267 23 R C -0.669 175.637 176.300 0.011 0.000 1.038 23 R CA -0.824 55.282 56.100 0.010 0.000 0.886 23 R CB 1.217 31.522 30.300 0.009 0.000 1.249 23 R HN 0.407 nan 8.270 nan 0.000 0.463 24 D N -0.049 120.358 120.400 0.011 0.000 3.046 24 D HA -0.164 4.476 4.640 0.000 0.000 0.210 24 D C 0.127 176.434 176.300 0.013 0.000 1.124 24 D CA 1.558 55.565 54.000 0.012 0.000 0.986 24 D CB -0.609 40.197 40.800 0.010 0.000 1.118 24 D HN 0.736 nan 8.370 nan 0.000 0.416 25 N N 0.081 118.788 118.700 0.013 0.000 2.503 25 N HA -0.158 4.582 4.740 0.000 0.000 0.189 25 N C 1.856 177.376 175.510 0.017 0.000 1.048 25 N CA 0.966 54.025 53.050 0.014 0.000 0.905 25 N CB -0.154 38.342 38.487 0.014 0.000 0.951 25 N HN 0.515 nan 8.380 nan 0.000 0.446 26 I N 1.490 122.071 120.570 0.019 0.000 2.700 26 I HA -0.183 3.987 4.170 0.000 0.000 0.261 26 I C 1.630 177.761 176.117 0.023 0.000 1.219 26 I CA 1.173 62.488 61.300 0.024 0.000 1.463 26 I CB -0.033 37.983 38.000 0.027 0.000 1.092 26 I HN -0.019 nan 8.210 nan 0.000 0.452 27 Q N 0.023 119.833 119.800 0.017 0.000 2.444 27 Q HA 0.158 4.498 4.340 0.000 0.000 0.206 27 Q C 1.948 177.952 176.000 0.006 0.000 0.948 27 Q CA 0.819 56.629 55.803 0.012 0.000 0.946 27 Q CB -0.093 28.649 28.738 0.007 0.000 1.027 27 Q HN 0.610 nan 8.270 nan 0.000 0.513 28 G N 0.127 108.933 108.800 0.010 0.000 2.813 28 G HA2 -0.010 3.950 3.960 0.000 0.000 0.209 28 G HA3 -0.010 3.950 3.960 0.000 0.000 0.209 28 G C 0.622 175.527 174.900 0.009 0.000 1.150 28 G CA -0.107 44.998 45.100 0.007 0.000 0.785 28 G HN 0.131 nan 8.290 nan 0.000 0.535 29 I N 3.405 123.984 120.570 0.015 0.000 2.268 29 I HA 0.178 4.348 4.170 0.000 0.000 0.290 29 I C 0.957 177.082 176.117 0.014 0.000 1.125 29 I CA -1.068 60.244 61.300 0.021 0.000 1.236 29 I CB -0.742 37.279 38.000 0.034 0.000 1.469 29 I HN -0.043 nan 8.210 nan 0.000 0.512 30 T N 1.316 115.867 114.554 -0.004 0.000 2.860 30 T HA 0.160 4.510 4.350 0.000 0.000 0.299 30 T C 1.307 175.973 174.700 -0.058 0.000 1.045 30 T CA -0.532 61.546 62.100 -0.036 0.000 1.071 30 T CB 1.736 70.579 68.868 -0.042 0.000 0.985 30 T HN 0.582 nan 8.240 nan 0.000 0.537 31 K N 1.175 121.472 120.400 -0.170 0.000 2.020 31 K HA -0.105 4.215 4.320 0.000 0.000 0.212 31 K C -0.813 175.675 176.600 -0.187 0.000 1.050 31 K CA 1.550 57.601 56.287 -0.393 0.000 0.929 31 K CB -1.274 30.835 32.500 -0.651 0.000 0.714 31 K HN 0.442 nan 8.250 nan 0.000 0.443 32 P HA -0.128 nan 4.420 nan 0.000 0.216 32 P C 0.853 178.151 177.300 -0.003 0.000 1.150 32 P CA 1.799 64.870 63.100 -0.048 0.000 0.837 32 P CB -0.046 31.628 31.700 -0.044 0.000 0.786 33 A N -0.630 122.188 122.820 -0.003 0.000 1.877 33 A HA -0.165 4.155 4.320 0.000 0.000 0.216 33 A C 2.182 179.793 177.584 0.045 0.000 1.186 33 A CA 1.439 53.486 52.037 0.017 0.000 0.620 33 A CB -1.621 17.386 19.000 0.012 0.000 0.822 33 A HN 0.116 nan 8.150 nan 0.000 0.443 34 I N -1.081 119.538 120.570 0.082 0.000 2.394 34 I HA -0.210 3.960 4.170 0.000 0.000 0.251 34 I C 2.693 178.896 176.117 0.143 0.000 1.136 34 I CA 1.173 62.553 61.300 0.132 0.000 1.425 34 I CB -0.251 37.905 38.000 0.261 0.000 1.079 34 I HN 0.341 nan 8.210 nan 0.000 0.425 35 R N 1.127 121.728 120.500 0.170 0.000 2.066 35 R HA -0.122 4.218 4.340 0.000 0.000 0.232 35 R C 2.467 178.809 176.300 0.071 0.000 1.131 35 R CA 1.342 57.533 56.100 0.151 0.000 0.955 35 R CB -0.097 30.282 30.300 0.132 0.000 0.851 35 R HN 0.270 nan 8.270 nan 0.000 0.432 36 R N 0.294 120.823 120.500 0.048 0.000 2.083 36 R HA -0.141 4.199 4.340 0.000 0.000 0.237 36 R C 2.450 178.762 176.300 0.020 0.000 1.137 36 R CA 1.612 57.728 56.100 0.027 0.000 0.951 36 R CB -0.469 29.842 30.300 0.018 0.000 0.851 36 R HN 0.246 nan 8.270 nan 0.000 0.434 37 L N 0.088 121.324 121.223 0.021 0.000 2.046 37 L HA -0.179 4.161 4.340 0.000 0.000 0.208 37 L C 2.699 179.568 176.870 -0.001 0.000 1.077 37 L CA 1.332 56.174 54.840 0.004 0.000 0.747 37 L CB -0.560 41.497 42.059 -0.003 0.000 0.896 37 L HN 0.249 nan 8.230 nan 0.000 0.432 38 A N -0.315 122.510 122.820 0.009 0.000 1.933 38 A HA -0.171 4.149 4.320 0.000 0.000 0.218 38 A C 2.401 179.984 177.584 -0.001 0.000 1.175 38 A CA 1.224 53.260 52.037 -0.002 0.000 0.628 38 A CB -0.367 18.634 19.000 0.001 0.000 0.814 38 A HN 0.246 nan 8.150 nan 0.000 0.444 39 R N -0.579 119.926 120.500 0.009 0.000 2.073 39 R HA -0.115 4.225 4.340 0.000 0.000 0.234 39 R C 2.315 178.615 176.300 -0.000 0.000 1.134 39 R CA 1.615 57.719 56.100 0.006 0.000 0.952 39 R CB -0.649 29.658 30.300 0.012 0.000 0.850 39 R HN 0.657 nan 8.270 nan 0.000 0.433 40 R N 0.357 120.856 120.500 -0.002 0.000 2.152 40 R HA -0.075 4.265 4.340 0.000 0.000 0.232 40 R C 1.817 178.110 176.300 -0.011 0.000 1.117 40 R CA 1.490 57.587 56.100 -0.005 0.000 0.981 40 R CB -0.335 29.961 30.300 -0.006 0.000 0.870 40 R HN 0.275 nan 8.270 nan 0.000 0.451 41 G N -1.250 107.542 108.800 -0.014 0.000 3.088 41 G HA2 0.151 4.111 3.960 0.000 0.000 0.212 41 G HA3 0.151 4.111 3.960 0.000 0.000 0.212 41 G C 0.748 175.638 174.900 -0.016 0.000 1.173 41 G CA 0.261 45.350 45.100 -0.019 0.000 0.779 41 G HN 0.514 nan 8.290 nan 0.000 0.540 42 G N -1.045 107.749 108.800 -0.011 0.000 2.143 42 G HA2 -0.237 3.723 3.960 0.000 0.000 0.248 42 G HA3 -0.237 3.723 3.960 0.000 0.000 0.248 42 G C 0.171 175.066 174.900 -0.010 0.000 0.991 42 G CA 0.126 45.220 45.100 -0.009 0.000 0.689 42 G HN 0.706 nan 8.290 nan 0.000 0.522 43 V N 0.481 120.389 119.914 -0.010 0.000 2.461 43 V HA 0.420 4.540 4.120 0.000 0.000 0.275 43 V C 1.454 177.545 176.094 -0.005 0.000 1.047 43 V CA 0.685 62.978 62.300 -0.012 0.000 0.955 43 V CB 1.615 33.426 31.823 -0.019 0.000 0.988 43 V HN 0.389 nan 8.190 nan 0.000 0.471 44 K N 3.890 124.286 120.400 -0.006 0.000 2.308 44 K HA 0.239 4.559 4.320 0.000 0.000 0.197 44 K C 0.864 177.466 176.600 0.003 0.000 1.049 44 K CA 0.331 56.618 56.287 -0.000 0.000 0.991 44 K CB 0.425 32.924 32.500 -0.001 0.000 0.836 44 K HN 0.590 nan 8.250 nan 0.000 0.500 45 R N 0.867 121.364 120.500 -0.005 0.000 2.564 45 R HA 0.388 4.728 4.340 0.000 0.000 0.284 45 R C -1.582 174.705 176.300 -0.021 0.000 1.031 45 R CA -0.477 55.621 56.100 -0.003 0.000 0.904 45 R CB 1.408 31.706 30.300 -0.003 0.000 1.199 45 R HN 0.045 nan 8.270 nan 0.000 0.443 46 I N 2.820 123.379 120.570 -0.017 0.000 2.382 46 I HA 0.188 4.358 4.170 0.000 0.000 0.286 46 I C 0.421 176.489 176.117 -0.082 0.000 1.002 46 I CA -0.676 60.579 61.300 -0.075 0.000 1.135 46 I CB 1.907 39.858 38.000 -0.083 0.000 1.288 46 I HN 0.555 nan 8.210 nan 0.000 0.448 47 S N 4.174 119.804 115.700 -0.116 0.000 2.579 47 S HA 0.175 4.645 4.470 0.000 0.000 0.275 47 S C 1.497 176.028 174.600 -0.116 0.000 1.345 47 S CA 0.215 58.366 58.200 -0.082 0.000 1.031 47 S CB 1.477 64.633 63.200 -0.073 0.000 0.892 47 S HN 0.841 nan 8.310 nan 0.000 0.529 48 G N 2.442 111.239 108.800 -0.005 0.000 2.475 48 G HA2 -0.136 3.824 3.960 0.000 0.000 0.220 48 G HA3 -0.136 3.824 3.960 0.000 0.000 0.220 48 G C 1.177 176.107 174.900 0.050 0.000 1.125 48 G CA 0.898 46.048 45.100 0.083 0.000 0.755 48 G HN 0.739 nan 8.290 nan 0.000 0.565 49 L N 0.536 121.742 121.223 -0.028 0.000 2.552 49 L HA 0.116 4.456 4.340 0.000 0.000 0.227 49 L C 2.420 179.230 176.870 -0.099 0.000 1.146 49 L CA -0.358 54.466 54.840 -0.026 0.000 0.858 49 L CB -0.161 41.884 42.059 -0.022 0.000 0.969 49 L HN 0.095 nan 8.230 nan 0.000 0.451 50 I N -0.407 120.006 120.570 -0.263 0.000 2.286 50 I HA -0.292 3.878 4.170 0.000 0.000 0.248 50 I C 2.477 178.415 176.117 -0.298 0.000 1.115 50 I CA 1.796 62.892 61.300 -0.339 0.000 1.392 50 I CB -0.851 36.849 38.000 -0.500 0.000 1.065 50 I HN 0.227 nan 8.210 nan 0.000 0.418 51 Y N 1.032 121.331 120.300 -0.002 0.000 2.128 51 Y HA -0.236 4.314 4.550 0.000 0.000 0.284 51 Y C 2.690 178.590 175.900 0.000 0.000 1.154 51 Y CA 1.406 59.505 58.100 -0.002 0.000 1.149 51 Y CB -0.935 37.524 38.460 -0.001 0.000 0.976 51 Y HN 0.119 nan 8.280 nan 0.000 0.505 52 E N 0.233 120.513 120.200 0.133 0.000 2.106 52 E HA -0.183 4.167 4.350 0.000 0.000 0.192 52 E C 2.108 178.731 176.600 0.038 0.000 0.984 52 E CA 1.205 57.651 56.400 0.077 0.000 0.806 52 E CB -0.122 29.614 29.700 0.060 0.000 0.750 52 E HN 0.400 nan 8.360 nan 0.000 0.458 53 E N -0.763 119.441 120.200 0.007 0.000 2.077 53 E HA -0.139 4.211 4.350 0.000 0.000 0.193 53 E C 1.845 178.444 176.600 -0.001 0.000 0.989 53 E CA 1.856 58.252 56.400 -0.007 0.000 0.800 53 E CB -0.324 29.356 29.700 -0.033 0.000 0.746 53 E HN 0.197 nan 8.360 nan 0.000 0.452 54 T N 0.156 114.707 114.554 -0.005 0.000 2.746 54 T HA -0.110 4.240 4.350 0.000 0.000 0.267 54 T C 1.783 176.500 174.700 0.029 0.000 1.039 54 T CA 1.383 63.486 62.100 0.005 0.000 1.142 54 T CB -0.197 68.676 68.868 0.009 0.000 0.866 54 T HN 0.171 nan 8.240 nan 0.000 0.444 55 R N 0.477 121.005 120.500 0.046 0.000 2.081 55 R HA -0.023 4.317 4.340 0.000 0.000 0.235 55 R C 2.886 179.212 176.300 0.042 0.000 1.131 55 R CA 1.301 57.429 56.100 0.047 0.000 0.960 55 R CB -0.682 29.649 30.300 0.052 0.000 0.856 55 R HN 0.431 nan 8.270 nan 0.000 0.436 56 G N 0.258 109.080 108.800 0.036 0.000 2.418 56 G HA2 -0.205 3.755 3.960 0.000 0.000 0.217 56 G HA3 -0.205 3.755 3.960 0.000 0.000 0.217 56 G C 1.441 176.367 174.900 0.042 0.000 1.158 56 G CA 0.625 45.745 45.100 0.034 0.000 0.771 56 G HN 0.135 nan 8.290 nan 0.000 0.545 57 V N 0.588 120.526 119.914 0.039 0.000 2.358 57 V HA -0.088 4.032 4.120 0.000 0.000 0.246 57 V C 2.649 178.795 176.094 0.086 0.000 1.047 57 V CA 1.498 63.829 62.300 0.051 0.000 1.035 57 V CB -0.279 31.559 31.823 0.025 0.000 0.658 57 V HN 0.359 nan 8.190 nan 0.000 0.452 58 L N 0.592 121.855 121.223 0.067 0.000 2.012 58 L HA -0.189 4.151 4.340 0.000 0.000 0.210 58 L C 2.395 179.350 176.870 0.142 0.000 1.073 58 L CA 2.241 57.139 54.840 0.097 0.000 0.748 58 L CB -0.888 41.204 42.059 0.056 0.000 0.891 58 L HN 0.238 nan 8.230 nan 0.000 0.431 59 K N -1.095 119.359 120.400 0.091 0.000 2.044 59 K HA -0.181 4.139 4.320 0.000 0.000 0.210 59 K C 1.916 178.560 176.600 0.074 0.000 1.049 59 K CA 2.085 58.416 56.287 0.073 0.000 0.927 59 K CB -0.197 32.332 32.500 0.047 0.000 0.713 59 K HN 0.317 nan 8.250 nan 0.000 0.443 60 V N 0.867 120.829 119.914 0.080 0.000 2.358 60 V HA -0.223 3.897 4.120 0.000 0.000 0.246 60 V C 1.975 178.114 176.094 0.075 0.000 1.047 60 V CA 1.822 64.160 62.300 0.063 0.000 1.035 60 V CB -0.567 31.292 31.823 0.061 0.000 0.658 60 V HN 0.336 nan 8.190 nan 0.000 0.452 61 F N 0.390 120.340 119.950 0.000 0.000 2.069 61 F HA -0.214 4.313 4.527 0.000 0.000 0.298 61 F C 2.104 177.903 175.800 -0.001 0.000 1.113 61 F CA 1.846 59.846 58.000 -0.001 0.000 1.214 61 F CB -0.292 38.707 39.000 -0.002 0.000 0.978 61 F HN 0.008 nan 8.300 nan 0.000 0.474 62 L N -0.005 121.273 121.223 0.092 0.000 2.083 62 L HA -0.207 4.133 4.340 0.000 0.000 0.209 62 L C 2.369 179.193 176.870 -0.077 0.000 1.083 62 L CA 1.645 56.482 54.840 -0.006 0.000 0.752 62 L CB -0.713 41.402 42.059 0.094 0.000 0.899 62 L HN 0.255 nan 8.230 nan 0.000 0.433 63 E N -0.097 120.076 120.200 -0.046 0.000 2.051 63 E HA -0.209 4.141 4.350 0.000 0.000 0.192 63 E C 1.898 178.446 176.600 -0.087 0.000 0.991 63 E CA 1.240 57.611 56.400 -0.048 0.000 0.799 63 E CB -0.124 29.560 29.700 -0.026 0.000 0.748 63 E HN 0.464 nan 8.360 nan 0.000 0.449 64 N N 0.431 119.054 118.700 -0.129 0.000 2.120 64 N HA -0.122 4.619 4.740 0.000 0.000 0.188 64 N C 1.926 177.325 175.510 -0.186 0.000 1.024 64 N CA 0.958 53.917 53.050 -0.151 0.000 0.852 64 N CB -0.268 38.117 38.487 -0.170 0.000 1.003 64 N HN 0.024 nan 8.380 nan 0.000 0.424 65 V N 1.264 121.005 119.914 -0.289 0.000 2.407 65 V HA -0.056 4.064 4.120 0.000 0.000 0.245 65 V C 2.242 178.267 176.094 -0.115 0.000 1.041 65 V CA 0.916 63.067 62.300 -0.248 0.000 1.040 65 V CB -0.319 31.262 31.823 -0.404 0.000 0.671 65 V HN 0.175 nan 8.190 nan 0.000 0.455 66 I N -0.020 120.492 120.570 -0.097 0.000 2.286 66 I HA -0.236 3.934 4.170 0.000 0.000 0.248 66 I C 2.748 178.847 176.117 -0.031 0.000 1.115 66 I CA 1.596 62.870 61.300 -0.044 0.000 1.392 66 I CB -0.411 37.570 38.000 -0.032 0.000 1.065 66 I HN 0.231 nan 8.210 nan 0.000 0.418 67 R N 1.088 121.560 120.500 -0.048 0.000 2.096 67 R HA -0.235 4.105 4.340 0.000 0.000 0.240 67 R C 1.798 178.071 176.300 -0.046 0.000 1.139 67 R CA 2.374 58.447 56.100 -0.045 0.000 0.952 67 R CB -0.211 30.057 30.300 -0.054 0.000 0.854 67 R HN 0.284 nan 8.270 nan 0.000 0.436 68 D N 0.010 120.384 120.400 -0.045 0.000 2.123 68 D HA -0.065 4.575 4.640 0.000 0.000 0.200 68 D C 1.767 178.108 176.300 0.069 0.000 0.976 68 D CA 1.438 55.415 54.000 -0.039 0.000 0.831 68 D CB -0.320 40.487 40.800 0.011 0.000 0.974 68 D HN 0.401 nan 8.370 nan 0.000 0.469 69 A N 0.607 123.495 122.820 0.112 0.000 1.883 69 A HA -0.161 4.159 4.320 0.000 0.000 0.217 69 A C 2.483 180.156 177.584 0.149 0.000 1.186 69 A CA 1.354 53.501 52.037 0.183 0.000 0.624 69 A CB -0.858 18.184 19.000 0.071 0.000 0.822 69 A HN 0.148 nan 8.150 nan 0.000 0.444 70 V N -0.124 119.827 119.914 0.062 0.000 2.407 70 V HA -0.233 3.887 4.120 0.000 0.000 0.248 70 V C 2.708 178.824 176.094 0.037 0.000 1.055 70 V CA 2.434 64.760 62.300 0.044 0.000 1.049 70 V CB -1.206 30.625 31.823 0.013 0.000 0.662 70 V HN 0.632 nan 8.190 nan 0.000 0.455 71 T N -1.046 113.498 114.554 -0.017 0.000 2.788 71 T HA -0.181 4.169 4.350 0.000 0.000 0.268 71 T C 1.737 176.406 174.700 -0.051 0.000 1.044 71 T CA 1.633 63.685 62.100 -0.081 0.000 1.139 71 T CB -0.325 68.421 68.868 -0.203 0.000 0.867 71 T HN 0.488 nan 8.240 nan 0.000 0.454 72 Y N 1.737 122.078 120.300 0.067 0.000 2.263 72 Y HA -0.073 4.477 4.550 0.000 0.000 0.292 72 Y C 2.940 178.915 175.900 0.126 0.000 1.130 72 Y CA 0.766 58.929 58.100 0.105 0.000 1.179 72 Y CB -1.099 37.435 38.460 0.123 0.000 0.998 72 Y HN 0.171 nan 8.280 nan 0.000 0.532 73 T N -0.249 114.449 114.554 0.239 0.000 2.652 73 T HA -0.202 4.148 4.350 0.000 0.000 0.267 73 T C 1.665 176.434 174.700 0.115 0.000 1.039 73 T CA 1.793 63.984 62.100 0.151 0.000 1.153 73 T CB -0.282 68.644 68.868 0.097 0.000 0.863 73 T HN 0.402 nan 8.240 nan 0.000 0.428 74 E N -0.108 120.148 120.200 0.093 0.000 2.110 74 E HA -0.172 4.178 4.350 0.000 0.000 0.193 74 E C 2.117 178.752 176.600 0.057 0.000 0.988 74 E CA 1.006 57.439 56.400 0.056 0.000 0.804 74 E CB -0.175 29.546 29.700 0.036 0.000 0.745 74 E HN 0.608 nan 8.360 nan 0.000 0.458 75 H N 0.289 119.378 119.070 0.032 0.000 2.423 75 H HA 0.029 4.585 4.556 0.000 0.000 0.297 75 H C 1.663 177.021 175.328 0.050 0.000 1.075 75 H CA 1.452 57.519 56.048 0.032 0.000 1.342 75 H CB 0.077 29.859 29.762 0.033 0.000 1.395 75 H HN 0.118 nan 8.280 nan 0.000 0.530 76 A N 0.072 122.950 122.820 0.096 0.000 2.235 76 A HA 0.055 4.375 4.320 0.000 0.000 0.208 76 A C 0.765 178.345 177.584 -0.007 0.000 1.172 76 A CA 0.526 52.598 52.037 0.059 0.000 0.786 76 A CB -0.070 19.006 19.000 0.127 0.000 0.804 76 A HN 0.401 nan 8.150 nan 0.000 0.479 77 K N -1.066 119.315 120.400 -0.031 0.000 3.160 77 K HA -0.159 4.161 4.320 0.000 0.000 0.280 77 K C -0.063 176.537 176.600 0.001 0.000 1.154 77 K CA 0.961 57.230 56.287 -0.029 0.000 0.822 77 K CB -1.596 30.877 32.500 -0.045 0.000 1.239 77 K HN 0.731 nan 8.250 nan 0.000 0.489 78 R N 0.267 120.780 120.500 0.022 0.000 2.596 78 R HA 0.298 4.638 4.340 0.000 0.000 0.267 78 R C 1.267 177.582 176.300 0.025 0.000 1.026 78 R CA -0.466 55.650 56.100 0.027 0.000 1.087 78 R CB 0.672 30.997 30.300 0.042 0.000 1.132 78 R HN 0.029 nan 8.270 nan 0.000 0.531 79 K N -0.212 120.200 120.400 0.021 0.000 2.373 79 K HA 0.154 4.474 4.320 0.000 0.000 0.200 79 K C -0.348 176.264 176.600 0.020 0.000 1.054 79 K CA 0.233 56.531 56.287 0.018 0.000 1.065 79 K CB 1.268 33.775 32.500 0.012 0.000 0.886 79 K HN 0.375 nan 8.250 nan 0.000 0.546 80 T N 2.155 116.723 114.554 0.024 0.000 2.756 80 T HA 0.244 4.594 4.350 0.000 0.000 0.290 80 T C -0.070 174.647 174.700 0.028 0.000 0.985 80 T CA -0.532 61.582 62.100 0.023 0.000 0.955 80 T CB 1.847 70.728 68.868 0.021 0.000 0.930 80 T HN -0.208 nan 8.240 nan 0.000 0.451 81 V N 5.097 125.026 119.914 0.025 0.000 2.572 81 V HA 0.283 4.403 4.120 0.000 0.000 0.291 81 V C 1.146 177.248 176.094 0.014 0.000 1.039 81 V CA -0.304 62.013 62.300 0.027 0.000 1.055 81 V CB 0.449 32.283 31.823 0.019 0.000 0.969 81 V HN 1.069 nan 8.190 nan 0.000 0.482 82 T N 1.999 116.560 114.554 0.011 0.000 2.945 82 T HA 0.640 4.990 4.350 0.000 0.000 0.286 82 T C 1.198 175.868 174.700 -0.050 0.000 1.025 82 T CA -0.125 61.969 62.100 -0.010 0.000 1.039 82 T CB 1.878 70.743 68.868 -0.005 0.000 1.068 82 T HN 0.702 nan 8.240 nan 0.000 0.497 83 A N 1.792 124.584 122.820 -0.048 0.000 1.917 83 A HA -0.089 4.231 4.320 0.000 0.000 0.219 83 A C 2.303 179.791 177.584 -0.160 0.000 1.182 83 A CA 1.588 53.578 52.037 -0.078 0.000 0.633 83 A CB -0.935 18.083 19.000 0.029 0.000 0.819 83 A HN 0.784 nan 8.150 nan 0.000 0.448 84 M N 0.014 119.497 119.600 -0.196 0.000 2.213 84 M HA -0.116 4.364 4.480 0.000 0.000 0.263 84 M C 1.389 177.373 176.300 -0.527 0.000 1.062 84 M CA 1.201 56.223 55.300 -0.464 0.000 1.105 84 M CB -1.507 30.856 32.600 -0.395 0.000 1.385 84 M HN 0.384 nan 8.290 nan 0.000 0.417 85 D N 0.071 120.351 120.400 -0.200 0.000 2.097 85 D HA -0.099 4.541 4.640 0.000 0.000 0.195 85 D C 2.275 178.535 176.300 -0.067 0.000 0.989 85 D CA 1.121 55.085 54.000 -0.060 0.000 0.827 85 D CB -0.186 40.657 40.800 0.073 0.000 0.966 85 D HN 0.172 nan 8.370 nan 0.000 0.456 86 V N 0.956 120.811 119.914 -0.098 0.000 2.343 86 V HA -0.196 3.924 4.120 0.000 0.000 0.247 86 V C 2.705 178.728 176.094 -0.118 0.000 1.051 86 V CA 0.988 63.234 62.300 -0.090 0.000 1.036 86 V CB -0.409 31.334 31.823 -0.133 0.000 0.654 86 V HN 0.042 nan 8.190 nan 0.000 0.451 87 V N -0.986 118.800 119.914 -0.214 0.000 2.343 87 V HA -0.264 3.856 4.120 0.000 0.000 0.247 87 V C 2.262 178.276 176.094 -0.133 0.000 1.051 87 V CA 1.985 64.169 62.300 -0.193 0.000 1.036 87 V CB -0.797 30.870 31.823 -0.260 0.000 0.654 87 V HN 0.527 nan 8.190 nan 0.000 0.451 88 Y N 0.504 120.716 120.300 -0.147 0.000 2.314 88 Y HA 0.014 4.564 4.550 0.000 0.000 0.293 88 Y C 2.469 178.321 175.900 -0.080 0.000 1.129 88 Y CA 0.459 58.413 58.100 -0.243 0.000 1.201 88 Y CB -1.259 36.782 38.460 -0.699 0.000 0.999 88 Y HN 0.196 nan 8.280 nan 0.000 0.541 89 A N 0.111 123.017 122.820 0.144 0.000 1.873 89 A HA -0.116 4.204 4.320 0.000 0.000 0.215 89 A C 2.320 179.958 177.584 0.090 0.000 1.186 89 A CA 1.353 53.515 52.037 0.208 0.000 0.616 89 A CB -1.071 18.014 19.000 0.142 0.000 0.823 89 A HN 0.418 nan 8.150 nan 0.000 0.442 90 L N -0.692 120.556 121.223 0.041 0.000 2.012 90 L HA -0.234 4.106 4.340 0.000 0.000 0.210 90 L C 2.642 179.552 176.870 0.067 0.000 1.073 90 L CA 2.067 56.929 54.840 0.037 0.000 0.748 90 L CB -0.433 41.649 42.059 0.038 0.000 0.891 90 L HN 0.469 nan 8.230 nan 0.000 0.431 91 K N 0.810 121.263 120.400 0.090 0.000 2.032 91 K HA -0.234 4.086 4.320 0.000 0.000 0.209 91 K C 2.258 178.911 176.600 0.088 0.000 1.048 91 K CA 1.827 58.174 56.287 0.100 0.000 0.927 91 K CB -0.114 32.467 32.500 0.135 0.000 0.712 91 K HN 0.297 nan 8.250 nan 0.000 0.441 92 R N -0.193 120.371 120.500 0.107 0.000 2.189 92 R HA -0.079 4.261 4.340 0.000 0.000 0.223 92 R C 1.296 177.629 176.300 0.054 0.000 1.092 92 R CA 1.079 57.232 56.100 0.089 0.000 0.989 92 R CB -0.204 30.172 30.300 0.127 0.000 0.876 92 R HN 0.219 nan 8.270 nan 0.000 0.457 93 Q N 0.539 120.364 119.800 0.042 0.000 2.322 93 Q HA 0.099 4.439 4.340 0.000 0.000 0.203 93 Q C 0.707 176.730 176.000 0.038 0.000 0.923 93 Q CA 0.792 56.604 55.803 0.016 0.000 0.949 93 Q CB 0.998 29.714 28.738 -0.037 0.000 1.039 93 Q HN 0.743 nan 8.270 nan 0.000 0.496 94 G N 2.012 110.840 108.800 0.048 0.000 2.148 94 G HA2 -0.261 3.699 3.960 0.000 0.000 0.254 94 G HA3 -0.261 3.699 3.960 0.000 0.000 0.254 94 G C 0.317 175.252 174.900 0.058 0.000 0.981 94 G CA -0.023 45.106 45.100 0.049 0.000 0.670 94 G HN 0.255 nan 8.290 nan 0.000 0.528 95 R N 0.984 121.528 120.500 0.074 0.000 2.989 95 R HA 0.247 4.587 4.340 0.000 0.000 0.340 95 R C 0.248 176.589 176.300 0.068 0.000 1.205 95 R CA -0.128 56.025 56.100 0.087 0.000 1.235 95 R CB -0.193 30.211 30.300 0.174 0.000 1.394 95 R HN 0.260 nan 8.270 nan 0.000 0.598 96 T N 2.051 116.633 114.554 0.047 0.000 2.903 96 T HA -0.049 4.301 4.350 0.000 0.000 0.299 96 T C 0.113 174.831 174.700 0.030 0.000 1.041 96 T CA 0.596 62.729 62.100 0.055 0.000 1.138 96 T CB 0.325 69.220 68.868 0.045 0.000 1.040 96 T HN 0.159 nan 8.240 nan 0.000 0.524 97 L N 4.835 126.124 121.223 0.110 0.000 2.356 97 L HA 0.527 4.867 4.340 0.000 0.000 0.277 97 L C -1.478 175.594 176.870 0.338 0.000 0.996 97 L CA -0.777 54.154 54.840 0.151 0.000 0.822 97 L CB 1.056 43.197 42.059 0.137 0.000 1.256 97 L HN 0.463 nan 8.230 nan 0.000 0.413 98 Y N 3.643 124.012 120.300 0.114 0.000 2.361 98 Y HA 0.661 5.211 4.550 0.000 0.000 0.332 98 Y C 1.216 177.183 175.900 0.112 0.000 1.101 98 Y CA -0.932 57.222 58.100 0.090 0.000 1.137 98 Y CB 1.933 40.422 38.460 0.048 0.000 1.207 98 Y HN 0.743 nan 8.280 nan 0.000 0.463 99 G N 1.251 110.151 108.800 0.165 0.000 2.260 99 G HA2 -0.218 3.742 3.960 0.000 0.000 0.179 99 G HA3 -0.218 3.742 3.960 0.000 0.000 0.179 99 G C -0.119 174.550 174.900 -0.384 0.000 1.002 99 G CA -0.375 44.665 45.100 -0.100 0.000 0.677 99 G HN 0.449 nan 8.290 nan 0.000 0.486 100 F N 0.713 120.662 119.950 -0.001 0.000 2.815 100 F HA 0.527 5.054 4.527 0.000 0.000 0.335 100 F C 1.475 177.241 175.800 -0.058 0.000 1.179 100 F CA 0.336 58.320 58.000 -0.027 0.000 1.204 100 F CB 1.455 40.439 39.000 -0.028 0.000 1.050 100 F HN 0.770 nan 8.300 nan 0.000 0.510 101 G N -0.265 108.568 108.800 0.055 0.000 2.192 101 G HA2 -0.116 3.844 3.960 0.000 0.000 0.193 101 G HA3 -0.116 3.844 3.960 0.000 0.000 0.193 101 G C 0.841 175.731 174.900 -0.016 0.000 0.999 101 G CA -0.405 44.696 45.100 0.002 0.000 0.659 101 G HN 0.742 nan 8.290 nan 0.000 0.503 102 G N 0.000 108.806 108.800 0.011 0.000 5.446 102 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 102 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 102 G CA 0.000 45.106 45.100 0.010 0.000 0.502 102 G HN 0.000 nan 8.290 nan 0.000 0.925