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 2pkx_1_A DATA FIRST_RESID 2 DATA SEQUENCE RVLVVEDNAL LRHHLKVQIQ DAGHQVDDAE DAKEADYYLN EHIPDIAIVD DATA SEQUENCE LGLPDEDGLS LIRRWRSNDV SLPILVLTAR ESWQDKVEVL SAGADDYVTK DATA SEQUENCE PFHIEEVXAR XQALXRRN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.265 176.300 -0.059 0.000 0.893 2 R CA 0.000 56.084 56.100 -0.027 0.000 0.921 2 R CB 0.000 30.275 30.300 -0.042 0.000 0.687 3 V N 4.826 124.708 119.914 -0.054 0.000 2.588 3 V HA 0.477 4.597 4.120 0.001 0.000 0.304 3 V C -0.792 175.271 176.094 -0.052 0.000 1.042 3 V CA -0.884 61.377 62.300 -0.065 0.000 0.877 3 V CB 1.688 33.463 31.823 -0.081 0.000 0.996 3 V HN 0.594 nan 8.190 nan 0.000 0.425 4 L N 6.478 127.682 121.223 -0.031 0.000 2.262 4 L HA 0.617 4.957 4.340 0.001 0.000 0.288 4 L C -0.422 176.459 176.870 0.017 0.000 1.035 4 L CA 0.146 54.974 54.840 -0.020 0.000 0.820 4 L CB 1.358 43.441 42.059 0.040 0.000 1.204 4 L HN 0.460 nan 8.230 nan 0.000 0.424 5 V N 6.210 126.120 119.914 -0.007 0.000 2.394 5 V HA 0.433 4.553 4.120 0.001 0.000 0.282 5 V C -0.290 175.832 176.094 0.046 0.000 1.031 5 V CA -0.572 61.742 62.300 0.022 0.000 0.881 5 V CB 1.693 33.527 31.823 0.018 0.000 0.982 5 V HN 0.489 nan 8.190 nan 0.000 0.451 6 V N 4.620 124.573 119.914 0.065 0.000 2.326 6 V HA 0.605 4.725 4.120 0.001 0.000 0.281 6 V C -0.444 175.675 176.094 0.042 0.000 1.015 6 V CA -0.396 61.947 62.300 0.072 0.000 0.823 6 V CB 1.308 33.179 31.823 0.081 0.000 1.009 6 V HN 0.946 nan 8.190 nan 0.000 0.436 7 E N 2.744 122.965 120.200 0.035 0.000 2.313 7 E HA 0.263 4.614 4.350 0.001 0.000 0.280 7 E C 0.100 176.697 176.600 -0.005 0.000 0.898 7 E CA -0.410 56.001 56.400 0.018 0.000 0.803 7 E CB 1.846 31.560 29.700 0.024 0.000 1.286 7 E HN 0.564 nan 8.360 nan 0.000 0.401 8 D N 3.110 123.505 120.400 -0.009 0.000 2.219 8 D HA -0.133 4.508 4.640 0.001 0.000 0.205 8 D C 0.126 176.399 176.300 -0.045 0.000 0.970 8 D CA 0.657 54.645 54.000 -0.020 0.000 0.851 8 D CB 0.239 41.029 40.800 -0.015 0.000 0.943 8 D HN 0.314 nan 8.370 nan 0.000 0.488 9 N N 0.030 118.698 118.700 -0.055 0.000 2.402 9 N HA 0.087 4.828 4.740 0.001 0.000 0.252 9 N C 0.957 176.371 175.510 -0.160 0.000 1.118 9 N CA 0.317 53.316 53.050 -0.085 0.000 0.945 9 N CB 1.244 39.691 38.487 -0.066 0.000 1.147 9 N HN 0.185 nan 8.380 nan 0.000 0.495 10 A N 4.460 127.159 122.820 -0.201 0.000 1.903 10 A HA -0.228 4.092 4.320 0.001 0.000 0.219 10 A C 1.935 179.166 177.584 -0.589 0.000 1.191 10 A CA 1.227 53.018 52.037 -0.411 0.000 0.638 10 A CB -0.531 18.311 19.000 -0.264 0.000 0.823 10 A HN 0.660 nan 8.150 nan 0.000 0.451 11 L N -1.168 119.861 121.223 -0.323 0.000 2.046 11 L HA -0.096 4.245 4.340 0.001 0.000 0.208 11 L C 2.283 178.908 176.870 -0.408 0.000 1.077 11 L CA 1.999 56.627 54.840 -0.354 0.000 0.747 11 L CB -0.630 41.261 42.059 -0.280 0.000 0.896 11 L HN 0.421 nan 8.230 nan 0.000 0.432 12 L N -0.482 120.616 121.223 -0.209 0.000 2.056 12 L HA -0.152 4.188 4.340 0.001 0.000 0.207 12 L C 2.703 179.574 176.870 0.001 0.000 1.078 12 L CA 1.740 56.553 54.840 -0.046 0.000 0.749 12 L CB -0.786 41.276 42.059 0.005 0.000 0.901 12 L HN 0.295 nan 8.230 nan 0.000 0.433 13 R N -1.555 118.892 120.500 -0.088 0.000 2.096 13 R HA -0.223 4.118 4.340 0.001 0.000 0.240 13 R C 2.365 178.683 176.300 0.031 0.000 1.139 13 R CA 1.872 57.937 56.100 -0.058 0.000 0.952 13 R CB -0.345 29.873 30.300 -0.138 0.000 0.854 13 R HN 0.516 nan 8.270 nan 0.000 0.436 14 H N -0.496 118.569 119.070 -0.008 0.000 2.293 14 H HA -0.109 4.448 4.556 0.001 0.000 0.300 14 H C 2.087 177.480 175.328 0.108 0.000 1.082 14 H CA 1.945 58.002 56.048 0.015 0.000 1.308 14 H CB -0.959 28.780 29.762 -0.038 0.000 1.375 14 H HN 0.537 nan 8.280 nan 0.000 0.495 15 H N 0.058 119.229 119.070 0.168 0.000 2.353 15 H HA -0.108 4.448 4.556 0.001 0.000 0.298 15 H C 2.493 177.885 175.328 0.108 0.000 1.103 15 H CA 0.797 56.913 56.048 0.114 0.000 1.293 15 H CB 0.019 29.836 29.762 0.092 0.000 1.372 15 H HN 0.130 nan 8.280 nan 0.000 0.501 16 L N 0.588 121.956 121.223 0.242 0.000 2.046 16 L HA -0.212 4.129 4.340 0.001 0.000 0.208 16 L C 2.636 179.582 176.870 0.127 0.000 1.077 16 L CA 1.355 56.295 54.840 0.166 0.000 0.747 16 L CB -0.259 41.881 42.059 0.134 0.000 0.896 16 L HN 0.209 nan 8.230 nan 0.000 0.432 17 K N -0.066 120.412 120.400 0.130 0.000 2.032 17 K HA -0.209 4.112 4.320 0.001 0.000 0.209 17 K C 2.036 178.692 176.600 0.094 0.000 1.048 17 K CA 1.939 58.287 56.287 0.101 0.000 0.927 17 K CB -0.153 32.413 32.500 0.109 0.000 0.712 17 K HN 0.268 nan 8.250 nan 0.000 0.441 18 V N -0.136 119.845 119.914 0.112 0.000 2.453 18 V HA -0.167 3.954 4.120 0.001 0.000 0.247 18 V C 2.011 178.146 176.094 0.070 0.000 1.048 18 V CA 1.247 63.597 62.300 0.083 0.000 1.049 18 V CB -0.349 31.523 31.823 0.081 0.000 0.672 18 V HN 0.339 nan 8.190 nan 0.000 0.457 19 Q N 0.541 120.389 119.800 0.080 0.000 2.061 19 Q HA -0.163 4.178 4.340 0.001 0.000 0.204 19 Q C 2.329 178.371 176.000 0.071 0.000 0.984 19 Q CA 2.638 58.481 55.803 0.067 0.000 0.846 19 Q CB -0.430 28.354 28.738 0.076 0.000 0.902 19 Q HN 0.763 nan 8.270 nan 0.000 0.421 20 I N 0.595 121.217 120.570 0.086 0.000 2.252 20 I HA -0.276 3.894 4.170 0.001 0.000 0.245 20 I C 2.490 178.678 176.117 0.118 0.000 1.102 20 I CA 1.029 62.402 61.300 0.122 0.000 1.385 20 I CB -0.341 37.720 38.000 0.101 0.000 1.064 20 I HN 0.212 nan 8.210 nan 0.000 0.414 21 Q N 0.704 120.548 119.800 0.073 0.000 2.084 21 Q HA -0.228 4.112 4.340 0.001 0.000 0.202 21 Q C 1.799 177.801 176.000 0.004 0.000 0.978 21 Q CA 1.637 57.462 55.803 0.037 0.000 0.844 21 Q CB -0.135 28.622 28.738 0.033 0.000 0.898 21 Q HN 0.461 nan 8.270 nan 0.000 0.426 22 D N 0.461 120.869 120.400 0.014 0.000 2.149 22 D HA -0.134 4.506 4.640 0.001 0.000 0.198 22 D C 1.416 177.700 176.300 -0.026 0.000 0.990 22 D CA 1.301 55.299 54.000 -0.003 0.000 0.839 22 D CB -0.163 40.642 40.800 0.009 0.000 0.948 22 D HN 0.267 nan 8.370 nan 0.000 0.460 23 A N -0.434 122.373 122.820 -0.022 0.000 2.239 23 A HA 0.360 4.681 4.320 0.001 0.000 0.209 23 A C 1.716 179.138 177.584 -0.269 0.000 1.171 23 A CA 1.155 53.147 52.037 -0.076 0.000 0.768 23 A CB -0.344 18.670 19.000 0.023 0.000 0.790 23 A HN 0.277 nan 8.150 nan 0.000 0.478 24 G N -1.423 107.237 108.800 -0.235 0.000 2.131 24 G HA2 -0.218 3.743 3.960 0.001 0.000 0.223 24 G HA3 -0.218 3.743 3.960 0.001 0.000 0.223 24 G C -0.097 174.585 174.900 -0.363 0.000 0.990 24 G CA 0.344 45.274 45.100 -0.282 0.000 0.671 24 G HN 0.804 nan 8.290 nan 0.000 0.521 25 H N 0.263 119.326 119.070 -0.011 0.000 2.525 25 H HA 0.622 5.179 4.556 0.001 0.000 0.340 25 H C 0.657 175.972 175.328 -0.021 0.000 1.168 25 H CA -0.226 55.812 56.048 -0.018 0.000 1.247 25 H CB 0.816 30.568 29.762 -0.017 0.000 1.568 25 H HN 0.440 nan 8.280 nan 0.000 0.536 26 Q N 1.229 121.088 119.800 0.098 0.000 2.230 26 Q HA 0.451 4.792 4.340 0.001 0.000 0.248 26 Q C -1.169 174.844 176.000 0.022 0.000 0.915 26 Q CA -0.774 55.050 55.803 0.035 0.000 0.900 26 Q CB 1.604 30.339 28.738 -0.005 0.000 1.229 26 Q HN 0.345 nan 8.270 nan 0.000 0.439 27 V N 2.335 122.249 119.914 -0.000 0.000 2.531 27 V HA 0.226 4.347 4.120 0.001 0.000 0.301 27 V C -0.988 175.049 176.094 -0.096 0.000 1.034 27 V CA -0.922 61.359 62.300 -0.031 0.000 0.865 27 V CB 1.846 33.669 31.823 0.000 0.000 0.995 27 V HN 0.782 nan 8.190 nan 0.000 0.424 28 D N 3.960 124.245 120.400 -0.193 0.000 2.249 28 D HA 0.340 4.980 4.640 0.001 0.000 0.246 28 D C -0.455 175.592 176.300 -0.423 0.000 1.114 28 D CA -0.119 53.585 54.000 -0.492 0.000 0.854 28 D CB 1.671 42.009 40.800 -0.769 0.000 1.132 28 D HN 0.749 nan 8.370 nan 0.000 0.461 29 D N 0.138 120.322 120.400 -0.359 0.000 2.440 29 D HA 0.445 5.085 4.640 0.001 0.000 0.239 29 D C -0.924 175.378 176.300 0.004 0.000 1.084 29 D CA -0.838 53.094 54.000 -0.114 0.000 0.843 29 D CB 1.391 42.204 40.800 0.022 0.000 1.097 29 D HN 0.185 nan 8.370 nan 0.000 0.531 30 A N 2.595 125.465 122.820 0.083 0.000 2.324 30 A HA 0.354 4.675 4.320 0.001 0.000 0.330 30 A C 0.837 178.511 177.584 0.151 0.000 1.165 30 A CA -0.687 51.505 52.037 0.259 0.000 0.813 30 A CB 1.207 20.435 19.000 0.381 0.000 1.197 30 A HN 0.587 nan 8.150 nan 0.000 0.484 31 E N 0.241 120.524 120.200 0.139 0.000 2.230 31 E HA -0.007 4.344 4.350 0.001 0.000 0.192 31 E C -0.364 176.269 176.600 0.056 0.000 0.987 31 E CA 1.165 57.607 56.400 0.071 0.000 0.841 31 E CB 0.209 29.944 29.700 0.058 0.000 0.783 31 E HN 0.902 nan 8.360 nan 0.000 0.481 32 D N -2.212 118.235 120.400 0.079 0.000 2.759 32 D HA 0.307 4.947 4.640 0.001 0.000 0.321 32 D C 0.405 176.747 176.300 0.071 0.000 1.267 32 D CA -0.238 53.793 54.000 0.051 0.000 0.933 32 D CB 0.201 41.021 40.800 0.033 0.000 1.431 32 D HN -0.150 nan 8.370 nan 0.000 0.504 33 A N -0.236 122.604 122.820 0.033 0.000 1.902 33 A HA -0.158 4.162 4.320 0.001 0.000 0.217 33 A C 1.906 179.562 177.584 0.121 0.000 1.181 33 A CA 1.986 54.042 52.037 0.032 0.000 0.623 33 A CB -0.776 18.202 19.000 -0.037 0.000 0.818 33 A HN 0.544 nan 8.150 nan 0.000 0.443 34 K N -0.439 120.020 120.400 0.099 0.000 2.057 34 K HA -0.178 4.142 4.320 0.001 0.000 0.206 34 K C 2.075 178.773 176.600 0.163 0.000 1.050 34 K CA 1.598 57.955 56.287 0.117 0.000 0.935 34 K CB -0.164 32.377 32.500 0.068 0.000 0.715 34 K HN 0.617 nan 8.250 nan 0.000 0.439 35 E N -0.137 120.157 120.200 0.156 0.000 2.153 35 E HA -0.181 4.170 4.350 0.001 0.000 0.194 35 E C 1.694 178.516 176.600 0.370 0.000 0.988 35 E CA 0.875 57.404 56.400 0.215 0.000 0.811 35 E CB -0.047 29.766 29.700 0.188 0.000 0.746 35 E HN 0.414 nan 8.360 nan 0.000 0.466 36 A N 1.204 124.240 122.820 0.360 0.000 1.883 36 A HA -0.237 4.083 4.320 0.001 0.000 0.217 36 A C 1.778 179.636 177.584 0.456 0.000 1.186 36 A CA 2.001 54.319 52.037 0.468 0.000 0.624 36 A CB -0.586 18.704 19.000 0.484 0.000 0.822 36 A HN 0.246 nan 8.150 nan 0.000 0.444 37 D N -1.990 118.655 120.400 0.407 0.000 2.144 37 D HA -0.143 4.497 4.640 0.001 0.000 0.199 37 D C 1.629 178.012 176.300 0.138 0.000 0.984 37 D CA 1.481 55.651 54.000 0.283 0.000 0.834 37 D CB -0.356 40.606 40.800 0.271 0.000 0.955 37 D HN 0.619 nan 8.370 nan 0.000 0.465 38 Y N 0.334 120.659 120.300 0.042 0.000 2.070 38 Y HA -0.349 4.201 4.550 0.000 0.000 0.280 38 Y C 1.893 177.726 175.900 -0.111 0.000 1.148 38 Y CA 1.666 59.712 58.100 -0.089 0.000 1.125 38 Y CB -0.827 37.514 38.460 -0.199 0.000 0.975 38 Y HN 0.004 nan 8.280 nan 0.000 0.492 39 Y N 0.050 120.196 120.300 -0.257 0.000 2.207 39 Y HA -0.261 4.289 4.550 0.001 0.000 0.287 39 Y C 2.718 178.470 175.900 -0.246 0.000 1.156 39 Y CA 1.668 59.581 58.100 -0.311 0.000 1.182 39 Y CB -0.779 37.673 38.460 -0.012 0.000 0.979 39 Y HN 0.242 nan 8.280 nan 0.000 0.521 40 L N 0.039 121.238 121.223 -0.040 0.000 2.046 40 L HA -0.289 4.052 4.340 0.001 0.000 0.208 40 L C 1.636 178.386 176.870 -0.200 0.000 1.077 40 L CA 1.757 56.493 54.840 -0.172 0.000 0.747 40 L CB -0.438 41.410 42.059 -0.352 0.000 0.896 40 L HN 0.395 nan 8.230 nan 0.000 0.432 41 N N -1.076 117.499 118.700 -0.210 0.000 2.309 41 N HA -0.171 4.570 4.740 0.001 0.000 0.182 41 N C 1.469 176.813 175.510 -0.276 0.000 1.018 41 N CA 0.560 53.484 53.050 -0.209 0.000 0.876 41 N CB 0.201 38.593 38.487 -0.159 0.000 0.972 41 N HN 0.325 nan 8.380 nan 0.000 0.434 42 E N 0.442 120.414 120.200 -0.381 0.000 2.033 42 E HA 0.035 4.386 4.350 0.001 0.000 0.189 42 E C 0.060 176.269 176.600 -0.651 0.000 0.979 42 E CA 1.274 57.375 56.400 -0.499 0.000 0.802 42 E CB 0.092 29.486 29.700 -0.509 0.000 0.763 42 E HN 0.449 nan 8.360 nan 0.000 0.449 43 H N -1.237 117.776 119.070 -0.096 0.000 2.954 43 H HA 0.267 4.824 4.556 0.001 0.000 0.361 43 H C -0.554 174.727 175.328 -0.079 0.000 1.122 43 H CA -0.718 55.291 56.048 -0.065 0.000 1.217 43 H CB 1.560 31.303 29.762 -0.031 0.000 1.776 43 H HN -0.108 nan 8.280 nan 0.000 0.533 44 I N 4.984 125.578 120.570 0.040 0.000 2.505 44 I HA 0.074 4.244 4.170 0.001 0.000 0.287 44 I C -1.943 174.171 176.117 -0.007 0.000 1.104 44 I CA -1.834 59.450 61.300 -0.026 0.000 1.387 44 I CB -0.385 37.588 38.000 -0.046 0.000 1.404 44 I HN 0.431 nan 8.210 nan 0.000 0.528 45 P HA 0.267 nan 4.420 nan 0.000 0.278 45 P C -0.171 177.106 177.300 -0.037 0.000 1.258 45 P CA -0.342 62.741 63.100 -0.028 0.000 0.811 45 P CB 1.232 32.916 31.700 -0.027 0.000 1.063 46 D N -0.419 119.955 120.400 -0.043 0.000 2.317 46 D HA 0.151 4.791 4.640 0.001 0.000 0.211 46 D C 0.558 176.830 176.300 -0.047 0.000 0.966 46 D CA 0.942 54.914 54.000 -0.047 0.000 0.876 46 D CB 0.103 40.866 40.800 -0.061 0.000 0.927 46 D HN 0.265 nan 8.370 nan 0.000 0.519 47 I N -0.994 119.550 120.570 -0.043 0.000 2.800 47 I HA 0.443 4.613 4.170 0.001 0.000 0.294 47 I C -2.050 174.069 176.117 0.004 0.000 1.538 47 I CA -0.914 60.371 61.300 -0.025 0.000 1.010 47 I CB 1.543 39.509 38.000 -0.056 0.000 1.381 47 I HN -0.188 nan 8.210 nan 0.000 0.462 48 A N 7.457 130.311 122.820 0.055 0.000 2.343 48 A HA 0.806 5.126 4.320 0.001 0.000 0.316 48 A C -1.174 176.458 177.584 0.080 0.000 1.104 48 A CA -0.497 51.605 52.037 0.108 0.000 0.768 48 A CB 1.057 20.217 19.000 0.266 0.000 1.213 48 A HN 0.559 nan 8.150 nan 0.000 0.456 49 I N 2.735 123.337 120.570 0.054 0.000 2.321 49 I HA 0.383 4.554 4.170 0.001 0.000 0.291 49 I C -0.829 175.314 176.117 0.044 0.000 0.998 49 I CA -0.642 60.675 61.300 0.028 0.000 1.227 49 I CB 1.677 39.674 38.000 -0.005 0.000 1.368 49 I HN 0.280 nan 8.210 nan 0.000 0.466 50 V N 5.399 125.332 119.914 0.033 0.000 2.376 50 V HA 0.233 4.353 4.120 0.001 0.000 0.287 50 V C -0.160 175.940 176.094 0.010 0.000 1.015 50 V CA -0.689 61.618 62.300 0.012 0.000 0.834 50 V CB 1.742 33.547 31.823 -0.030 0.000 1.001 50 V HN 0.642 nan 8.190 nan 0.000 0.428 51 D N 3.347 123.757 120.400 0.017 0.000 2.345 51 D HA 0.251 4.891 4.640 0.001 0.000 0.247 51 D C 0.932 177.228 176.300 -0.006 0.000 1.108 51 D CA -0.121 53.894 54.000 0.026 0.000 0.894 51 D CB 1.908 42.733 40.800 0.041 0.000 1.203 51 D HN 0.425 nan 8.370 nan 0.000 0.430 52 L N 2.325 123.544 121.223 -0.007 0.000 2.313 52 L HA 0.112 4.453 4.340 0.001 0.000 0.214 52 L C 1.853 178.703 176.870 -0.033 0.000 1.119 52 L CA 0.357 55.177 54.840 -0.033 0.000 0.809 52 L CB -0.055 41.983 42.059 -0.035 0.000 0.933 52 L HN 0.416 nan 8.230 nan 0.000 0.449 53 G N 1.665 110.454 108.800 -0.018 0.000 3.316 53 G HA2 0.388 4.348 3.960 0.001 0.000 0.255 53 G HA3 0.388 4.348 3.960 0.001 0.000 0.255 53 G C 0.067 174.954 174.900 -0.021 0.000 0.880 53 G CA -0.329 44.759 45.100 -0.020 0.000 1.956 53 G HN 0.058 nan 8.290 nan 0.000 0.634 54 L N 1.157 122.363 121.223 -0.029 0.000 2.334 54 L HA 0.338 4.678 4.340 0.001 0.000 0.277 54 L C -0.928 175.927 176.870 -0.025 0.000 1.075 54 L CA -1.984 52.840 54.840 -0.027 0.000 0.804 54 L CB 2.127 44.163 42.059 -0.038 0.000 1.174 54 L HN 0.106 nan 8.230 nan 0.000 0.438 55 P HA -0.081 nan 4.420 nan 0.000 0.219 55 P C 0.796 178.087 177.300 -0.016 0.000 1.154 55 P CA 0.591 63.681 63.100 -0.016 0.000 0.826 55 P CB 0.427 32.120 31.700 -0.012 0.000 0.795 56 D N 0.561 120.953 120.400 -0.013 0.000 2.137 56 D HA -0.157 4.483 4.640 0.001 0.000 0.189 56 D C 0.582 176.870 176.300 -0.021 0.000 0.998 56 D CA 1.353 55.346 54.000 -0.012 0.000 0.839 56 D CB 0.157 40.953 40.800 -0.006 0.000 0.962 56 D HN 0.238 nan 8.370 nan 0.000 0.446 57 E N -0.119 120.060 120.200 -0.035 0.000 2.406 57 E HA 0.110 4.460 4.350 0.001 0.000 0.297 57 E C -1.689 174.870 176.600 -0.068 0.000 0.917 57 E CA -0.567 55.803 56.400 -0.050 0.000 0.795 57 E CB 1.065 30.730 29.700 -0.058 0.000 1.285 57 E HN 0.135 nan 8.360 nan 0.000 0.400 58 D N 2.677 123.039 120.400 -0.063 0.000 2.443 58 D HA 0.115 4.756 4.640 0.001 0.000 0.239 58 D C 1.366 177.607 176.300 -0.099 0.000 1.136 58 D CA 0.394 54.352 54.000 -0.068 0.000 0.879 58 D CB 1.104 41.869 40.800 -0.058 0.000 1.195 58 D HN 0.511 nan 8.370 nan 0.000 0.443 59 G N 1.900 110.640 108.800 -0.100 0.000 2.624 59 G HA2 -0.341 3.619 3.960 0.001 0.000 0.221 59 G HA3 -0.341 3.619 3.960 0.001 0.000 0.221 59 G C 1.269 176.083 174.900 -0.144 0.000 1.169 59 G CA 0.973 45.995 45.100 -0.130 0.000 0.771 59 G HN 0.476 nan 8.290 nan 0.000 0.598 60 L N 1.103 122.266 121.223 -0.101 0.000 2.012 60 L HA -0.061 4.280 4.340 0.001 0.000 0.210 60 L C 3.190 180.001 176.870 -0.099 0.000 1.073 60 L CA 1.986 56.774 54.840 -0.087 0.000 0.748 60 L CB -1.147 40.874 42.059 -0.064 0.000 0.891 60 L HN 0.243 nan 8.230 nan 0.000 0.431 61 S N -0.551 115.089 115.700 -0.100 0.000 2.368 61 S HA -0.187 4.283 4.470 0.001 0.000 0.225 61 S C 2.002 176.517 174.600 -0.142 0.000 1.030 61 S CA 1.178 59.322 58.200 -0.094 0.000 0.999 61 S CB -0.445 62.709 63.200 -0.077 0.000 0.844 61 S HN 0.399 nan 8.310 nan 0.000 0.459 62 L N 1.129 122.213 121.223 -0.231 0.000 1.989 62 L HA -0.152 4.188 4.340 0.001 0.000 0.211 62 L C 2.104 178.654 176.870 -0.533 0.000 1.071 62 L CA 1.657 56.231 54.840 -0.443 0.000 0.749 62 L CB -0.328 41.415 42.059 -0.528 0.000 0.890 62 L HN 0.309 nan 8.230 nan 0.000 0.431 63 I N -0.598 119.761 120.570 -0.352 0.000 2.226 63 I HA -0.297 3.873 4.170 0.001 0.000 0.245 63 I C 2.711 178.808 176.117 -0.032 0.000 1.100 63 I CA 1.140 62.333 61.300 -0.179 0.000 1.374 63 I CB -0.313 37.630 38.000 -0.094 0.000 1.057 63 I HN 0.227 nan 8.210 nan 0.000 0.413 64 R N 0.233 120.707 120.500 -0.044 0.000 2.096 64 R HA -0.180 4.160 4.340 0.001 0.000 0.235 64 R C 2.427 178.751 176.300 0.039 0.000 1.127 64 R CA 1.313 57.416 56.100 0.005 0.000 0.968 64 R CB -0.404 29.889 30.300 -0.010 0.000 0.861 64 R HN 0.347 nan 8.270 nan 0.000 0.440 65 R N 0.194 120.704 120.500 0.018 0.000 2.066 65 R HA -0.147 4.193 4.340 0.001 0.000 0.232 65 R C 1.766 178.207 176.300 0.234 0.000 1.131 65 R CA 1.375 57.525 56.100 0.084 0.000 0.955 65 R CB -0.132 30.196 30.300 0.047 0.000 0.851 65 R HN 0.192 nan 8.270 nan 0.000 0.432 66 W N 1.344 122.652 121.300 0.013 0.000 2.335 66 W HA -0.131 4.529 4.660 0.000 0.000 0.311 66 W C 2.247 178.772 176.519 0.010 0.000 1.213 66 W CA 0.697 58.050 57.345 0.012 0.000 1.274 66 W CB -0.774 28.695 29.460 0.015 0.000 1.148 66 W HN 0.114 nan 8.180 nan 0.000 0.498 67 R N 0.471 121.118 120.500 0.245 0.000 2.091 67 R HA -0.136 4.205 4.340 0.001 0.000 0.238 67 R C 2.234 178.592 176.300 0.098 0.000 1.136 67 R CA 1.884 58.068 56.100 0.140 0.000 0.959 67 R CB -1.842 28.518 30.300 0.100 0.000 0.856 67 R HN 0.355 nan 8.270 nan 0.000 0.437 68 S N 0.631 116.388 115.700 0.094 0.000 2.423 68 S HA -0.069 4.401 4.470 0.001 0.000 0.231 68 S C 1.045 175.682 174.600 0.062 0.000 1.014 68 S CA 1.026 59.266 58.200 0.066 0.000 0.965 68 S CB -0.203 63.031 63.200 0.057 0.000 0.785 68 S HN 0.243 nan 8.310 nan 0.000 0.495 69 N N 1.729 120.478 118.700 0.083 0.000 2.313 69 N HA 0.193 4.933 4.740 0.001 0.000 0.207 69 N C -0.277 175.249 175.510 0.027 0.000 1.141 69 N CA 0.520 53.604 53.050 0.056 0.000 0.830 69 N CB -0.132 38.397 38.487 0.070 0.000 1.008 69 N HN 0.396 nan 8.380 nan 0.000 0.481 70 D N -0.897 119.523 120.400 0.034 0.000 2.870 70 D HA -0.165 4.476 4.640 0.001 0.000 0.228 70 D C -1.143 175.153 176.300 -0.007 0.000 1.147 70 D CA 0.366 54.375 54.000 0.015 0.000 0.757 70 D CB -1.181 39.621 40.800 0.003 0.000 1.091 70 D HN -0.022 nan 8.370 nan 0.000 0.429 71 V N 1.466 121.380 119.914 -0.001 0.000 2.353 71 V HA 0.343 4.463 4.120 0.001 0.000 0.264 71 V C 1.530 177.631 176.094 0.012 0.000 1.049 71 V CA 0.616 62.883 62.300 -0.054 0.000 0.896 71 V CB 1.247 32.966 31.823 -0.174 0.000 1.025 71 V HN 0.400 nan 8.190 nan 0.000 0.475 72 S N 4.400 120.097 115.700 -0.005 0.000 2.559 72 S HA 0.205 4.676 4.470 0.001 0.000 0.226 72 S C 0.448 175.060 174.600 0.020 0.000 1.000 72 S CA -0.489 57.723 58.200 0.020 0.000 0.948 72 S CB -0.326 62.881 63.200 0.012 0.000 0.870 72 S HN 0.603 nan 8.310 nan 0.000 0.497 73 L N 0.013 121.237 121.223 0.002 0.000 2.516 73 L HA 0.440 4.780 4.340 0.001 0.000 0.288 73 L C -2.933 173.958 176.870 0.035 0.000 1.246 73 L CA -1.163 53.679 54.840 0.003 0.000 0.844 73 L CB -1.290 40.755 42.059 -0.023 0.000 1.106 73 L HN -0.157 nan 8.230 nan 0.000 0.509 74 P HA 0.275 nan 4.420 nan 0.000 0.265 74 P C -0.753 176.576 177.300 0.049 0.000 1.193 74 P CA 0.534 63.650 63.100 0.027 0.000 0.765 74 P CB 0.454 32.155 31.700 0.001 0.000 0.823 75 I N 3.373 123.981 120.570 0.063 0.000 2.466 75 I HA 0.332 4.503 4.170 0.001 0.000 0.289 75 I C -0.575 175.571 176.117 0.048 0.000 1.026 75 I CA -0.991 60.357 61.300 0.080 0.000 1.078 75 I CB 1.881 39.956 38.000 0.125 0.000 1.249 75 I HN 0.130 nan 8.210 nan 0.000 0.429 76 L N 8.175 129.416 121.223 0.031 0.000 2.305 76 L HA 0.593 4.933 4.340 0.001 0.000 0.284 76 L C -0.772 176.115 176.870 0.028 0.000 1.013 76 L CA -0.322 54.525 54.840 0.012 0.000 0.819 76 L CB 1.565 43.606 42.059 -0.030 0.000 1.227 76 L HN 0.309 nan 8.230 nan 0.000 0.417 77 V N 5.723 125.674 119.914 0.063 0.000 2.644 77 V HA 0.430 4.551 4.120 0.001 0.000 0.295 77 V C -0.295 175.848 176.094 0.082 0.000 1.053 77 V CA -0.626 61.717 62.300 0.072 0.000 0.987 77 V CB 1.671 33.552 31.823 0.096 0.000 1.006 77 V HN 0.520 nan 8.190 nan 0.000 0.472 78 L N 3.691 124.954 121.223 0.067 0.000 2.313 78 L HA 0.738 5.079 4.340 0.001 0.000 0.283 78 L C 0.033 176.968 176.870 0.109 0.000 1.013 78 L CA 0.539 55.440 54.840 0.102 0.000 0.816 78 L CB 1.466 43.599 42.059 0.122 0.000 1.236 78 L HN 0.835 nan 8.230 nan 0.000 0.419 79 T N 1.132 115.763 114.554 0.129 0.000 2.843 79 T HA 0.732 5.083 4.350 0.001 0.000 0.302 79 T C 0.242 174.982 174.700 0.067 0.000 1.232 79 T CA 0.342 62.480 62.100 0.064 0.000 1.009 79 T CB 1.681 70.546 68.868 -0.005 0.000 1.254 79 T HN 0.558 nan 8.240 nan 0.000 0.504 80 A N 1.488 124.322 122.820 0.023 0.000 2.108 80 A HA 0.627 4.948 4.320 0.001 0.000 0.206 80 A C 1.501 179.080 177.584 -0.008 0.000 1.212 80 A CA 0.943 52.990 52.037 0.016 0.000 0.843 80 A CB -0.741 18.261 19.000 0.003 0.000 0.902 80 A HN 1.271 nan 8.150 nan 0.000 0.477 81 R N -0.228 120.250 120.500 -0.036 0.000 2.587 81 R HA 0.320 4.660 4.340 0.001 0.000 0.268 81 R C 0.773 177.036 176.300 -0.063 0.000 0.978 81 R CA 1.486 57.547 56.100 -0.064 0.000 1.097 81 R CB -1.204 29.038 30.300 -0.098 0.000 0.917 81 R HN 0.940 nan 8.270 nan 0.000 0.414 82 E N 1.110 121.277 120.200 -0.054 0.000 2.207 82 E HA 0.173 4.523 4.350 0.001 0.000 0.197 82 E C 1.373 177.957 176.600 -0.028 0.000 0.914 82 E CA 0.566 56.952 56.400 -0.024 0.000 0.914 82 E CB -0.377 29.321 29.700 -0.003 0.000 0.893 82 E HN 1.268 nan 8.360 nan 0.000 0.479 83 S N 1.090 116.749 115.700 -0.068 0.000 2.642 83 S HA -0.074 4.397 4.470 0.001 0.000 0.308 83 S C 1.190 175.727 174.600 -0.105 0.000 1.255 83 S CA 0.378 58.507 58.200 -0.118 0.000 1.057 83 S CB -0.340 62.729 63.200 -0.219 0.000 0.785 83 S HN 0.674 nan 8.310 nan 0.000 0.500 84 W N 4.128 125.412 121.300 -0.027 0.000 2.392 84 W HA -0.132 4.529 4.660 0.001 0.000 0.279 84 W C 1.698 178.201 176.519 -0.027 0.000 1.225 84 W CA 1.149 58.484 57.345 -0.017 0.000 1.233 84 W CB -1.349 28.116 29.460 0.009 0.000 1.122 84 W HN 0.859 nan 8.180 nan 0.000 0.561 85 Q N 1.594 120.804 119.800 -0.983 0.000 2.172 85 Q HA -0.160 4.180 4.340 0.001 0.000 0.200 85 Q C 1.567 177.348 176.000 -0.366 0.000 0.964 85 Q CA 2.063 57.352 55.803 -0.856 0.000 0.855 85 Q CB -1.028 27.135 28.738 -0.958 0.000 0.918 85 Q HN 0.324 nan 8.270 nan 0.000 0.444 86 D N 0.098 120.322 120.400 -0.293 0.000 2.117 86 D HA -0.042 4.599 4.640 0.001 0.000 0.198 86 D C 2.384 178.560 176.300 -0.207 0.000 0.982 86 D CA 2.209 56.084 54.000 -0.209 0.000 0.828 86 D CB -0.192 40.499 40.800 -0.182 0.000 0.967 86 D HN 0.627 nan 8.370 nan 0.000 0.464 87 K N 0.991 121.249 120.400 -0.237 0.000 2.009 87 K HA -0.125 4.195 4.320 0.001 0.000 0.210 87 K C 2.364 178.879 176.600 -0.142 0.000 1.049 87 K CA 1.543 57.598 56.287 -0.387 0.000 0.929 87 K CB -1.321 30.947 32.500 -0.388 0.000 0.714 87 K HN 0.091 nan 8.250 nan 0.000 0.440 88 V N 1.578 121.497 119.914 0.008 0.000 2.380 88 V HA -0.313 3.807 4.120 0.001 0.000 0.251 88 V C 2.599 178.704 176.094 0.019 0.000 1.063 88 V CA 2.413 64.760 62.300 0.079 0.000 1.055 88 V CB -0.437 31.478 31.823 0.154 0.000 0.657 88 V HN 0.761 nan 8.190 nan 0.000 0.455 89 E N -0.010 120.162 120.200 -0.046 0.000 2.085 89 E HA -0.228 4.122 4.350 0.001 0.000 0.194 89 E C 2.287 178.871 176.600 -0.027 0.000 0.994 89 E CA 1.839 58.212 56.400 -0.046 0.000 0.801 89 E CB -0.094 29.558 29.700 -0.079 0.000 0.743 89 E HN 0.545 nan 8.360 nan 0.000 0.453 90 V N 0.231 120.121 119.914 -0.041 0.000 2.343 90 V HA -0.231 3.890 4.120 0.001 0.000 0.247 90 V C 2.146 178.267 176.094 0.044 0.000 1.051 90 V CA 1.595 63.888 62.300 -0.013 0.000 1.036 90 V CB -0.472 31.329 31.823 -0.035 0.000 0.654 90 V HN 0.268 nan 8.190 nan 0.000 0.451 91 L N 0.342 121.615 121.223 0.084 0.000 2.093 91 L HA -0.093 4.247 4.340 0.001 0.000 0.208 91 L C 2.892 179.799 176.870 0.063 0.000 1.085 91 L CA 1.769 56.669 54.840 0.100 0.000 0.755 91 L CB -0.944 41.197 42.059 0.137 0.000 0.904 91 L HN 0.338 nan 8.230 nan 0.000 0.435 92 S N 0.045 115.774 115.700 0.048 0.000 2.374 92 S HA -0.243 4.228 4.470 0.001 0.000 0.227 92 S C 2.196 176.811 174.600 0.025 0.000 1.037 92 S CA 1.398 59.617 58.200 0.032 0.000 1.024 92 S CB -0.296 62.916 63.200 0.019 0.000 0.861 92 S HN 0.512 nan 8.310 nan 0.000 0.456 93 A N -0.020 122.809 122.820 0.016 0.000 2.024 93 A HA 0.198 4.518 4.320 0.001 0.000 0.220 93 A C 1.809 179.408 177.584 0.026 0.000 1.164 93 A CA 1.891 53.934 52.037 0.010 0.000 0.643 93 A CB -0.692 18.303 19.000 -0.008 0.000 0.806 93 A HN 0.989 nan 8.150 nan 0.000 0.451 94 G N -3.429 105.394 108.800 0.040 0.000 2.370 94 G HA2 0.298 4.258 3.960 0.001 0.000 0.174 94 G HA3 0.298 4.258 3.960 0.001 0.000 0.174 94 G C 0.338 175.276 174.900 0.064 0.000 1.002 94 G CA 0.123 45.256 45.100 0.054 0.000 0.730 94 G HN 1.400 nan 8.290 nan 0.000 0.497 95 A N 0.445 123.302 122.820 0.062 0.000 2.483 95 A HA 0.529 4.850 4.320 0.001 0.000 0.238 95 A C 1.040 178.667 177.584 0.073 0.000 1.070 95 A CA 0.933 53.014 52.037 0.073 0.000 0.770 95 A CB 0.284 19.336 19.000 0.085 0.000 1.008 95 A HN 0.204 nan 8.150 nan 0.000 0.497 96 D N 0.336 120.771 120.400 0.058 0.000 2.277 96 D HA 0.227 4.867 4.640 0.001 0.000 0.209 96 D C 0.747 177.056 176.300 0.014 0.000 0.970 96 D CA 1.589 55.610 54.000 0.035 0.000 0.874 96 D CB 0.324 41.135 40.800 0.018 0.000 0.982 96 D HN 0.854 nan 8.370 nan 0.000 0.504 97 D N -0.606 119.803 120.400 0.014 0.000 0.000 97 D HA 0.475 5.115 4.640 0.001 0.000 0.000 97 D C -1.567 174.737 176.300 0.007 0.000 0.000 97 D CA -0.753 53.197 54.000 -0.083 0.000 0.000 97 D CB 1.199 41.907 40.800 -0.154 0.000 0.000 97 D HN 0.083 nan 8.370 nan 0.000 0.000 98 Y N -2.914 117.385 120.300 -0.002 0.000 2.592 98 Y HA 0.652 5.202 4.550 0.001 0.000 0.334 98 Y C -1.388 174.507 175.900 -0.007 0.000 1.136 98 Y CA -1.436 56.662 58.100 -0.004 0.000 1.042 98 Y CB 0.786 39.254 38.460 0.012 0.000 1.325 98 Y HN 0.610 nan 8.280 nan 0.000 0.457 99 V N 1.995 122.034 119.914 0.208 0.000 2.604 99 V HA 0.643 4.764 4.120 0.001 0.000 0.305 99 V C -0.118 176.144 176.094 0.280 0.000 1.043 99 V CA -0.454 61.943 62.300 0.160 0.000 0.888 99 V CB 2.027 33.810 31.823 -0.067 0.000 0.995 99 V HN 1.014 nan 8.190 nan 0.000 0.429 100 T N 1.340 116.076 114.554 0.303 0.000 2.897 100 T HA 0.475 4.825 4.350 0.001 0.000 0.294 100 T C -0.332 174.557 174.700 0.316 0.000 1.004 100 T CA -0.846 61.405 62.100 0.252 0.000 1.106 100 T CB 0.822 69.806 68.868 0.194 0.000 0.949 100 T HN 0.731 nan 8.240 nan 0.000 0.520 101 K N 2.828 123.370 120.400 0.236 0.000 2.183 101 K HA 0.509 4.830 4.320 0.001 0.000 0.274 101 K C -2.494 174.116 176.600 0.016 0.000 1.009 101 K CA -1.760 54.601 56.287 0.123 0.000 0.888 101 K CB 0.546 33.080 32.500 0.056 0.000 1.078 101 K HN 0.490 nan 8.250 nan 0.000 0.459 102 P HA 0.321 nan 4.420 nan 0.000 0.278 102 P C -0.980 176.272 177.300 -0.080 0.000 1.258 102 P CA -0.413 62.555 63.100 -0.220 0.000 0.811 102 P CB 0.392 31.968 31.700 -0.206 0.000 1.063 103 F N -2.450 117.482 119.950 -0.030 0.000 2.664 103 F HA 0.497 5.024 4.527 0.000 0.000 0.317 103 F C -0.484 175.267 175.800 -0.082 0.000 1.108 103 F CA -1.248 56.758 58.000 0.010 0.000 0.957 103 F CB 0.714 39.747 39.000 0.056 0.000 1.365 103 F HN 0.238 nan 8.300 nan 0.000 0.475 104 H N 1.813 121.109 119.070 0.377 0.000 2.489 104 H HA 0.310 4.866 4.556 0.001 0.000 0.322 104 H C 0.825 176.354 175.328 0.335 0.000 1.091 104 H CA -0.366 55.845 56.048 0.271 0.000 1.291 104 H CB 2.671 32.514 29.762 0.136 0.000 1.436 104 H HN 0.785 nan 8.280 nan 0.000 0.480 105 I N 3.039 123.848 120.570 0.399 0.000 2.315 105 I HA -0.268 3.902 4.170 0.001 0.000 0.251 105 I C 1.594 177.788 176.117 0.129 0.000 1.125 105 I CA 1.507 62.961 61.300 0.257 0.000 1.392 105 I CB -0.131 37.990 38.000 0.202 0.000 1.065 105 I HN 0.601 nan 8.210 nan 0.000 0.424 106 E N 0.051 120.338 120.200 0.146 0.000 2.153 106 E HA -0.245 4.106 4.350 0.001 0.000 0.194 106 E C 2.137 178.763 176.600 0.043 0.000 0.988 106 E CA 1.323 57.768 56.400 0.076 0.000 0.811 106 E CB -0.270 29.465 29.700 0.059 0.000 0.746 106 E HN 0.602 nan 8.360 nan 0.000 0.466 107 E N 0.374 120.614 120.200 0.066 0.000 2.077 107 E HA -0.104 4.246 4.350 0.001 0.000 0.193 107 E C 0.488 177.052 176.600 -0.059 0.000 0.989 107 E CA 0.489 56.898 56.400 0.016 0.000 0.800 107 E CB 0.282 30.018 29.700 0.060 0.000 0.746 107 E HN -0.013 nan 8.360 nan 0.000 0.452 114 A N 1.340 124.143 122.820 -0.028 0.000 1.903 114 A HA -0.117 4.203 4.320 0.001 0.000 0.219 114 A C 1.085 178.651 177.584 -0.030 0.000 1.191 114 A CA 1.150 53.170 52.037 -0.028 0.000 0.638 114 A CB -0.792 18.186 19.000 -0.036 0.000 0.823 114 A HN 0.288 nan 8.150 nan 0.000 0.451 118 R N 0.806 121.299 120.500 -0.012 0.000 2.193 118 R HA 0.145 4.485 4.340 0.001 0.000 0.213 118 R C -0.162 176.132 176.300 -0.009 0.000 1.055 118 R CA 1.154 57.248 56.100 -0.010 0.000 0.995 118 R CB 0.180 30.473 30.300 -0.012 0.000 0.893 118 R HN 0.145 nan 8.270 nan 0.000 0.459 119 N N 0.000 118.693 118.700 -0.011 0.000 1.763 119 N HA 0.000 4.740 4.740 0.001 0.000 0.220 119 N CA 0.000 53.043 53.050 -0.011 0.000 0.885 119 N CB 0.000 38.480 38.487 -0.012 0.000 1.341 119 N HN 0.000 nan 8.380 nan 0.000 0.667