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_B DATA FIRST_RESID 2 DATA SEQUENCE RVLVVEDNAL LRHHLKVQIQ DAGHQVDDAE DAKEADYYLN EHIPDIAIVD DATA SEQUENCE LGLPDEDGLS LIRRWRSNDV SLPILVLTAR ESWQDKVEVL SAGADDYVTK DATA SEQUENCE PFHIEEVXAR XQALXRRNS 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 0.000 176.300 176.300 0.001 0.000 0.893 2 R CA 0.000 56.129 56.100 0.048 0.000 0.921 2 R CB 0.000 30.312 30.300 0.021 0.000 0.687 3 V N 5.246 125.151 119.914 -0.015 0.000 2.417 3 V HA 0.444 4.564 4.120 -0.000 0.000 0.291 3 V C -0.496 175.577 176.094 -0.036 0.000 1.024 3 V CA -0.833 61.440 62.300 -0.046 0.000 0.861 3 V CB 1.506 33.281 31.823 -0.081 0.000 0.985 3 V HN 0.571 nan 8.190 nan 0.000 0.436 4 L N 7.166 128.381 121.223 -0.014 0.000 2.257 4 L HA 0.591 4.931 4.340 -0.000 0.000 0.290 4 L C -0.355 176.533 176.870 0.029 0.000 1.044 4 L CA 0.229 55.070 54.840 0.001 0.000 0.810 4 L CB 1.378 43.474 42.059 0.061 0.000 1.193 4 L HN 0.436 nan 8.230 nan 0.000 0.425 5 V N 6.094 126.011 119.914 0.004 0.000 2.370 5 V HA 0.429 4.549 4.120 -0.000 0.000 0.279 5 V C -0.330 175.796 176.094 0.054 0.000 1.029 5 V CA -0.575 61.742 62.300 0.027 0.000 0.870 5 V CB 1.639 33.471 31.823 0.016 0.000 0.984 5 V HN 0.585 nan 8.190 nan 0.000 0.451 6 V N 5.110 125.067 119.914 0.072 0.000 2.326 6 V HA 0.849 4.968 4.120 -0.000 0.000 0.281 6 V C -0.831 175.291 176.094 0.046 0.000 1.015 6 V CA -0.092 62.254 62.300 0.077 0.000 0.823 6 V CB 1.467 33.357 31.823 0.112 0.000 1.009 6 V HN 1.010 nan 8.190 nan 0.000 0.436 7 E N 3.612 123.834 120.200 0.037 0.000 2.311 7 E HA 0.320 4.670 4.350 -0.000 0.000 0.281 7 E C -0.129 176.471 176.600 0.000 0.000 0.905 7 E CA -0.094 56.320 56.400 0.023 0.000 0.778 7 E CB 2.229 31.945 29.700 0.028 0.000 1.240 7 E HN 0.748 nan 8.360 nan 0.000 0.410 8 D N 2.938 123.336 120.400 -0.004 0.000 2.213 8 D HA -0.070 4.570 4.640 -0.000 0.000 0.205 8 D C 0.060 176.334 176.300 -0.042 0.000 0.961 8 D CA 0.278 54.268 54.000 -0.016 0.000 0.853 8 D CB 0.213 41.007 40.800 -0.010 0.000 0.967 8 D HN 0.292 nan 8.370 nan 0.000 0.496 9 N N 0.287 118.958 118.700 -0.048 0.000 2.405 9 N HA 0.055 4.795 4.740 -0.000 0.000 0.260 9 N C 1.055 176.479 175.510 -0.143 0.000 1.152 9 N CA 0.396 53.399 53.050 -0.078 0.000 0.948 9 N CB 1.320 39.769 38.487 -0.062 0.000 1.111 9 N HN 0.224 nan 8.380 nan 0.000 0.485 10 A N 4.523 127.233 122.820 -0.185 0.000 1.903 10 A HA -0.233 4.087 4.320 -0.000 0.000 0.219 10 A C 1.967 179.254 177.584 -0.494 0.000 1.191 10 A CA 1.353 53.171 52.037 -0.365 0.000 0.638 10 A CB -0.549 18.302 19.000 -0.248 0.000 0.823 10 A HN 0.700 nan 8.150 nan 0.000 0.451 11 L N -0.794 120.255 121.223 -0.291 0.000 2.056 11 L HA -0.054 4.286 4.340 -0.000 0.000 0.207 11 L C 2.307 178.932 176.870 -0.408 0.000 1.078 11 L CA 1.685 56.326 54.840 -0.332 0.000 0.749 11 L CB -0.381 41.518 42.059 -0.267 0.000 0.901 11 L HN 0.457 nan 8.230 nan 0.000 0.433 12 L N -0.602 120.492 121.223 -0.215 0.000 2.017 12 L HA -0.246 4.093 4.340 -0.000 0.000 0.208 12 L C 2.840 179.709 176.870 -0.002 0.000 1.073 12 L CA 1.675 56.487 54.840 -0.046 0.000 0.745 12 L CB -0.314 41.755 42.059 0.017 0.000 0.894 12 L HN 0.360 nan 8.230 nan 0.000 0.432 13 R N -1.249 119.197 120.500 -0.090 0.000 2.091 13 R HA -0.223 4.116 4.340 -0.000 0.000 0.238 13 R C 2.311 178.624 176.300 0.021 0.000 1.136 13 R CA 1.727 57.790 56.100 -0.062 0.000 0.959 13 R CB -0.192 30.017 30.300 -0.152 0.000 0.856 13 R HN 0.470 nan 8.270 nan 0.000 0.437 14 H N -0.776 118.285 119.070 -0.015 0.000 2.363 14 H HA -0.050 4.505 4.556 -0.000 0.000 0.301 14 H C 1.960 177.348 175.328 0.100 0.000 1.074 14 H CA 1.680 57.734 56.048 0.010 0.000 1.354 14 H CB -0.710 29.035 29.762 -0.029 0.000 1.397 14 H HN 0.507 nan 8.280 nan 0.000 0.516 15 H N 0.246 119.413 119.070 0.161 0.000 2.319 15 H HA -0.120 4.435 4.556 -0.000 0.000 0.297 15 H C 2.420 177.803 175.328 0.092 0.000 1.097 15 H CA 0.946 57.058 56.048 0.107 0.000 1.285 15 H CB 0.050 29.866 29.762 0.090 0.000 1.368 15 H HN 0.126 nan 8.280 nan 0.000 0.495 16 L N 0.576 121.934 121.223 0.225 0.000 2.012 16 L HA -0.248 4.092 4.340 -0.000 0.000 0.210 16 L C 2.633 179.566 176.870 0.106 0.000 1.073 16 L CA 1.635 56.558 54.840 0.139 0.000 0.748 16 L CB -0.348 41.773 42.059 0.104 0.000 0.891 16 L HN 0.246 nan 8.230 nan 0.000 0.431 17 K N -0.331 120.137 120.400 0.114 0.000 2.097 17 K HA -0.175 4.145 4.320 -0.000 0.000 0.206 17 K C 2.028 178.677 176.600 0.081 0.000 1.049 17 K CA 1.379 57.718 56.287 0.086 0.000 0.933 17 K CB -0.055 32.500 32.500 0.093 0.000 0.717 17 K HN 0.130 nan 8.250 nan 0.000 0.442 18 V N 0.711 120.686 119.914 0.101 0.000 2.488 18 V HA -0.171 3.949 4.120 -0.000 0.000 0.246 18 V C 2.262 178.394 176.094 0.064 0.000 1.046 18 V CA 1.860 64.206 62.300 0.076 0.000 1.053 18 V CB -0.082 31.789 31.823 0.080 0.000 0.679 18 V HN 0.474 nan 8.190 nan 0.000 0.458 19 Q N 0.086 119.929 119.800 0.071 0.000 2.061 19 Q HA -0.169 4.171 4.340 -0.000 0.000 0.204 19 Q C 1.924 177.959 176.000 0.059 0.000 0.984 19 Q CA 2.767 58.602 55.803 0.054 0.000 0.846 19 Q CB -0.347 28.422 28.738 0.052 0.000 0.902 19 Q HN 0.744 nan 8.270 nan 0.000 0.421 20 I N -0.149 120.460 120.570 0.065 0.000 2.353 20 I HA -0.255 3.915 4.170 -0.000 0.000 0.248 20 I C 2.398 178.587 176.117 0.119 0.000 1.119 20 I CA 0.983 62.332 61.300 0.082 0.000 1.417 20 I CB -0.280 37.745 38.000 0.041 0.000 1.078 20 I HN 0.307 nan 8.210 nan 0.000 0.421 21 Q N 0.561 120.411 119.800 0.082 0.000 2.084 21 Q HA -0.229 4.111 4.340 -0.000 0.000 0.202 21 Q C 1.608 177.635 176.000 0.045 0.000 0.978 21 Q CA 1.539 57.381 55.803 0.064 0.000 0.844 21 Q CB -0.020 28.745 28.738 0.044 0.000 0.898 21 Q HN 0.430 nan 8.270 nan 0.000 0.426 22 D N -0.179 120.246 120.400 0.043 0.000 2.264 22 D HA -0.072 4.568 4.640 -0.000 0.000 0.208 22 D C 1.017 177.332 176.300 0.025 0.000 0.966 22 D CA 0.844 54.860 54.000 0.027 0.000 0.864 22 D CB 0.038 40.852 40.800 0.024 0.000 0.933 22 D HN 0.231 nan 8.370 nan 0.000 0.499 23 A N -0.617 122.235 122.820 0.053 0.000 2.278 23 A HA 0.462 4.781 4.320 -0.000 0.000 0.212 23 A C 1.664 179.242 177.584 -0.011 0.000 1.213 23 A CA 0.847 52.919 52.037 0.058 0.000 0.840 23 A CB -0.134 18.940 19.000 0.123 0.000 0.866 23 A HN 0.213 nan 8.150 nan 0.000 0.489 24 G N -1.382 107.387 108.800 -0.051 0.000 2.159 24 G HA2 -0.202 3.757 3.960 -0.000 0.000 0.227 24 G HA3 -0.202 3.757 3.960 -0.000 0.000 0.227 24 G C -0.031 174.685 174.900 -0.308 0.000 0.986 24 G CA 0.294 45.288 45.100 -0.176 0.000 0.651 24 G HN 0.726 nan 8.290 nan 0.000 0.523 25 H N 0.253 119.322 119.070 -0.002 0.000 2.508 25 H HA 0.662 5.218 4.556 -0.000 0.000 0.344 25 H C 0.528 175.853 175.328 -0.006 0.000 1.192 25 H CA -0.220 55.826 56.048 -0.005 0.000 1.290 25 H CB 0.716 30.475 29.762 -0.006 0.000 1.571 25 H HN 0.375 nan 8.280 nan 0.000 0.555 26 Q N 0.796 120.668 119.800 0.121 0.000 2.243 26 Q HA 0.520 4.860 4.340 -0.000 0.000 0.252 26 Q C -0.995 175.033 176.000 0.047 0.000 0.909 26 Q CA -0.708 55.131 55.803 0.060 0.000 0.922 26 Q CB 2.032 30.793 28.738 0.037 0.000 1.215 26 Q HN 0.239 nan 8.270 nan 0.000 0.427 27 V N 2.463 122.383 119.914 0.010 0.000 2.531 27 V HA 0.233 4.353 4.120 -0.000 0.000 0.301 27 V C -0.929 175.102 176.094 -0.105 0.000 1.034 27 V CA -0.917 61.365 62.300 -0.030 0.000 0.865 27 V CB 2.112 33.931 31.823 -0.007 0.000 0.995 27 V HN 0.744 nan 8.190 nan 0.000 0.424 28 D N 3.889 124.168 120.400 -0.201 0.000 2.198 28 D HA 0.369 5.009 4.640 -0.000 0.000 0.245 28 D C -0.697 175.359 176.300 -0.407 0.000 1.079 28 D CA -0.162 53.530 54.000 -0.515 0.000 0.854 28 D CB 1.865 42.202 40.800 -0.772 0.000 1.148 28 D HN 0.728 nan 8.370 nan 0.000 0.456 29 D N -0.067 120.106 120.400 -0.378 0.000 2.408 29 D HA 0.487 5.127 4.640 -0.000 0.000 0.243 29 D C -0.982 175.310 176.300 -0.013 0.000 1.075 29 D CA -0.866 53.060 54.000 -0.123 0.000 0.832 29 D CB 1.605 42.405 40.800 0.000 0.000 1.162 29 D HN 0.210 nan 8.370 nan 0.000 0.515 30 A N 2.273 125.150 122.820 0.096 0.000 2.340 30 A HA 0.489 4.809 4.320 -0.000 0.000 0.331 30 A C 0.740 178.407 177.584 0.139 0.000 1.140 30 A CA -0.742 51.442 52.037 0.244 0.000 0.801 30 A CB 1.021 20.234 19.000 0.355 0.000 1.234 30 A HN 0.678 nan 8.150 nan 0.000 0.469 31 E N 0.427 120.701 120.200 0.124 0.000 2.476 31 E HA 0.192 4.541 4.350 -0.000 0.000 0.199 31 E C -0.413 176.219 176.600 0.052 0.000 1.021 31 E CA 0.465 56.902 56.400 0.062 0.000 0.907 31 E CB 0.091 29.812 29.700 0.035 0.000 0.974 31 E HN 0.682 nan 8.360 nan 0.000 0.489 32 D N -1.232 119.213 120.400 0.076 0.000 2.665 32 D HA 0.338 4.977 4.640 -0.000 0.000 0.287 32 D C 0.580 176.926 176.300 0.077 0.000 1.266 32 D CA -0.279 53.753 54.000 0.054 0.000 0.830 32 D CB 0.661 41.481 40.800 0.035 0.000 1.356 32 D HN -0.101 nan 8.370 nan 0.000 0.437 33 A N 0.265 123.111 122.820 0.044 0.000 1.883 33 A HA -0.200 4.120 4.320 -0.000 0.000 0.217 33 A C 1.910 179.567 177.584 0.123 0.000 1.186 33 A CA 2.219 54.282 52.037 0.043 0.000 0.624 33 A CB -0.791 18.195 19.000 -0.024 0.000 0.822 33 A HN 0.597 nan 8.150 nan 0.000 0.444 34 K N -0.572 119.888 120.400 0.100 0.000 2.097 34 K HA -0.159 4.160 4.320 -0.000 0.000 0.205 34 K C 2.056 178.748 176.600 0.154 0.000 1.050 34 K CA 1.503 57.861 56.287 0.119 0.000 0.938 34 K CB -0.125 32.418 32.500 0.071 0.000 0.718 34 K HN 0.635 nan 8.250 nan 0.000 0.442 35 E N -0.260 120.026 120.200 0.143 0.000 2.150 35 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 35 E C 1.679 178.472 176.600 0.322 0.000 0.985 35 E CA 0.870 57.377 56.400 0.180 0.000 0.814 35 E CB -0.024 29.767 29.700 0.152 0.000 0.752 35 E HN 0.417 nan 8.360 nan 0.000 0.466 36 A N 1.282 124.300 122.820 0.330 0.000 1.902 36 A HA -0.212 4.107 4.320 -0.000 0.000 0.217 36 A C 1.864 179.720 177.584 0.452 0.000 1.181 36 A CA 1.731 54.036 52.037 0.446 0.000 0.623 36 A CB -0.472 18.800 19.000 0.453 0.000 0.818 36 A HN 0.241 nan 8.150 nan 0.000 0.443 37 D N -1.719 118.924 120.400 0.405 0.000 2.182 37 D HA -0.168 4.472 4.640 -0.000 0.000 0.201 37 D C 1.607 177.980 176.300 0.122 0.000 0.986 37 D CA 1.583 55.752 54.000 0.281 0.000 0.847 37 D CB -0.302 40.650 40.800 0.252 0.000 0.942 37 D HN 0.652 nan 8.370 nan 0.000 0.467 38 Y N 0.624 120.936 120.300 0.020 0.000 2.089 38 Y HA -0.317 4.233 4.550 -0.000 0.000 0.282 38 Y C 2.135 177.937 175.900 -0.163 0.000 1.139 38 Y CA 1.632 59.654 58.100 -0.130 0.000 1.123 38 Y CB -0.763 37.543 38.460 -0.257 0.000 0.980 38 Y HN -0.094 nan 8.280 nan 0.000 0.493 39 Y N -0.139 120.149 120.300 -0.021 0.000 2.165 39 Y HA -0.254 4.296 4.550 -0.000 0.000 0.286 39 Y C 2.423 178.208 175.900 -0.193 0.000 1.155 39 Y CA 1.637 59.656 58.100 -0.135 0.000 1.164 39 Y CB -1.065 37.437 38.460 0.069 0.000 0.978 39 Y HN 0.306 nan 8.280 nan 0.000 0.513 40 L N 0.494 121.701 121.223 -0.027 0.000 2.012 40 L HA -0.271 4.069 4.340 -0.000 0.000 0.210 40 L C 1.927 178.663 176.870 -0.224 0.000 1.073 40 L CA 1.964 56.675 54.840 -0.214 0.000 0.748 40 L CB -0.739 41.021 42.059 -0.497 0.000 0.891 40 L HN 0.169 nan 8.230 nan 0.000 0.431 41 N N -0.693 117.871 118.700 -0.226 0.000 2.244 41 N HA -0.174 4.566 4.740 -0.000 0.000 0.183 41 N C 1.782 177.158 175.510 -0.223 0.000 1.016 41 N CA 1.107 54.032 53.050 -0.209 0.000 0.866 41 N CB -0.062 38.321 38.487 -0.174 0.000 0.980 41 N HN 0.421 nan 8.380 nan 0.000 0.430 42 E N 0.161 120.169 120.200 -0.321 0.000 2.016 42 E HA -0.055 4.295 4.350 -0.000 0.000 0.190 42 E C 0.520 177.035 176.600 -0.141 0.000 0.985 42 E CA 1.196 57.423 56.400 -0.288 0.000 0.802 42 E CB -0.356 29.051 29.700 -0.488 0.000 0.762 42 E HN 0.601 nan 8.360 nan 0.000 0.448 43 H N -0.269 118.745 119.070 -0.093 0.000 2.589 43 H HA 0.454 5.010 4.556 -0.000 0.000 0.335 43 H C -0.188 175.102 175.328 -0.064 0.000 1.019 43 H CA -0.830 55.187 56.048 -0.052 0.000 1.213 43 H CB 0.284 30.041 29.762 -0.008 0.000 1.472 43 H HN 0.063 nan 8.280 nan 0.000 0.508 44 I N 5.590 126.113 120.570 -0.078 0.000 2.752 44 I HA 0.026 4.195 4.170 -0.000 0.000 0.286 44 I C -1.862 174.216 176.117 -0.064 0.000 1.180 44 I CA -1.390 59.853 61.300 -0.094 0.000 1.404 44 I CB 0.608 38.553 38.000 -0.091 0.000 1.389 44 I HN 0.588 nan 8.210 nan 0.000 0.549 45 P HA 0.165 nan 4.420 nan 0.000 0.274 45 P C 0.011 177.289 177.300 -0.036 0.000 1.246 45 P CA -0.306 62.770 63.100 -0.039 0.000 0.795 45 P CB 1.374 33.056 31.700 -0.031 0.000 1.006 46 D N -0.408 119.979 120.400 -0.021 0.000 2.305 46 D HA 0.121 4.760 4.640 -0.000 0.000 0.206 46 D C 0.575 176.862 176.300 -0.021 0.000 0.974 46 D CA 1.077 55.067 54.000 -0.018 0.000 0.871 46 D CB 0.537 41.335 40.800 -0.004 0.000 0.947 46 D HN 0.204 nan 8.370 nan 0.000 0.516 47 I N 0.152 120.707 120.570 -0.024 0.000 2.841 47 I HA 0.414 4.583 4.170 -0.000 0.000 0.298 47 I C -1.762 174.359 176.117 0.008 0.000 1.304 47 I CA -0.690 60.599 61.300 -0.018 0.000 1.019 47 I CB 2.241 40.208 38.000 -0.055 0.000 1.282 47 I HN -0.247 nan 8.210 nan 0.000 0.432 48 A N 7.417 130.268 122.820 0.051 0.000 2.371 48 A HA 0.823 5.143 4.320 -0.000 0.000 0.311 48 A C -1.186 176.439 177.584 0.067 0.000 1.068 48 A CA -0.530 51.566 52.037 0.097 0.000 0.744 48 A CB 1.361 20.504 19.000 0.239 0.000 1.239 48 A HN 0.516 nan 8.150 nan 0.000 0.435 49 I N 2.395 122.994 120.570 0.048 0.000 2.330 49 I HA 0.412 4.582 4.170 -0.000 0.000 0.289 49 I C -0.852 175.287 176.117 0.037 0.000 1.001 49 I CA -0.693 60.618 61.300 0.019 0.000 1.193 49 I CB 1.705 39.696 38.000 -0.014 0.000 1.345 49 I HN 0.274 nan 8.210 nan 0.000 0.461 50 V N 5.254 125.181 119.914 0.022 0.000 2.407 50 V HA 0.259 4.379 4.120 -0.000 0.000 0.291 50 V C -0.150 175.944 176.094 -0.001 0.000 1.018 50 V CA -0.686 61.616 62.300 0.003 0.000 0.842 50 V CB 1.847 33.639 31.823 -0.052 0.000 0.996 50 V HN 0.637 nan 8.190 nan 0.000 0.426 51 D N 3.127 123.534 120.400 0.011 0.000 2.345 51 D HA 0.252 4.892 4.640 -0.000 0.000 0.247 51 D C 0.865 177.161 176.300 -0.007 0.000 1.108 51 D CA -0.074 53.940 54.000 0.023 0.000 0.894 51 D CB 1.884 42.709 40.800 0.041 0.000 1.203 51 D HN 0.412 nan 8.370 nan 0.000 0.430 52 L N 2.110 123.330 121.223 -0.004 0.000 2.270 52 L HA 0.107 4.446 4.340 -0.000 0.000 0.210 52 L C 1.731 178.584 176.870 -0.029 0.000 1.104 52 L CA 0.341 55.163 54.840 -0.029 0.000 0.804 52 L CB 0.007 42.050 42.059 -0.027 0.000 0.937 52 L HN 0.418 nan 8.230 nan 0.000 0.450 53 G N 1.673 110.465 108.800 -0.014 0.000 3.213 53 G HA2 0.395 4.355 3.960 -0.000 0.000 0.263 53 G HA3 0.395 4.355 3.960 -0.000 0.000 0.263 53 G C -0.073 174.818 174.900 -0.016 0.000 0.829 53 G CA -0.312 44.779 45.100 -0.015 0.000 1.983 53 G HN 0.043 nan 8.290 nan 0.000 0.616 54 L N 1.661 122.869 121.223 -0.024 0.000 2.343 54 L HA 0.355 4.695 4.340 -0.000 0.000 0.275 54 L C -1.000 175.859 176.870 -0.018 0.000 1.056 54 L CA -2.079 52.749 54.840 -0.020 0.000 0.804 54 L CB 2.283 44.326 42.059 -0.027 0.000 1.203 54 L HN 0.126 nan 8.230 nan 0.000 0.440 55 P HA -0.068 nan 4.420 nan 0.000 0.227 55 P C 0.588 177.882 177.300 -0.011 0.000 1.161 55 P CA 0.616 63.710 63.100 -0.011 0.000 0.788 55 P CB 0.485 32.180 31.700 -0.008 0.000 0.822 56 D N 0.405 120.800 120.400 -0.008 0.000 2.077 56 D HA -0.089 4.551 4.640 -0.000 0.000 0.193 56 D C 0.631 176.922 176.300 -0.014 0.000 0.989 56 D CA 1.260 55.257 54.000 -0.006 0.000 0.831 56 D CB 0.210 41.010 40.800 0.001 0.000 0.979 56 D HN 0.235 nan 8.370 nan 0.000 0.449 57 E N -0.249 119.935 120.200 -0.026 0.000 2.388 57 E HA 0.115 4.465 4.350 -0.000 0.000 0.289 57 E C -1.701 174.866 176.600 -0.055 0.000 0.944 57 E CA -0.642 55.735 56.400 -0.038 0.000 0.792 57 E CB 1.287 30.962 29.700 -0.042 0.000 1.239 57 E HN -0.063 nan 8.360 nan 0.000 0.412 58 D N 2.330 122.696 120.400 -0.056 0.000 2.478 58 D HA 0.066 4.706 4.640 -0.000 0.000 0.234 58 D C 1.294 177.537 176.300 -0.095 0.000 1.154 58 D CA 1.324 55.286 54.000 -0.063 0.000 0.874 58 D CB 1.056 41.823 40.800 -0.055 0.000 1.198 58 D HN 0.547 nan 8.370 nan 0.000 0.455 59 G N 2.320 111.063 108.800 -0.096 0.000 2.442 59 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.219 59 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.219 59 G C 1.371 176.181 174.900 -0.150 0.000 1.141 59 G CA 0.475 45.494 45.100 -0.135 0.000 0.763 59 G HN 0.464 nan 8.290 nan 0.000 0.554 60 L N 1.277 122.438 121.223 -0.103 0.000 2.012 60 L HA -0.036 4.304 4.340 -0.000 0.000 0.210 60 L C 3.134 179.943 176.870 -0.101 0.000 1.073 60 L CA 1.725 56.512 54.840 -0.089 0.000 0.748 60 L CB -1.076 40.945 42.059 -0.062 0.000 0.891 60 L HN 0.174 nan 8.230 nan 0.000 0.431 61 S N -0.518 115.124 115.700 -0.097 0.000 2.365 61 S HA -0.209 4.261 4.470 -0.000 0.000 0.225 61 S C 1.865 176.376 174.600 -0.149 0.000 1.039 61 S CA 1.527 59.671 58.200 -0.093 0.000 1.033 61 S CB -0.510 62.645 63.200 -0.074 0.000 0.887 61 S HN 0.351 nan 8.310 nan 0.000 0.447 62 L N 2.188 123.269 121.223 -0.237 0.000 1.989 62 L HA -0.084 4.256 4.340 -0.000 0.000 0.211 62 L C 1.833 178.351 176.870 -0.586 0.000 1.071 62 L CA 1.734 56.299 54.840 -0.458 0.000 0.749 62 L CB -0.793 40.927 42.059 -0.566 0.000 0.890 62 L HN 0.194 nan 8.230 nan 0.000 0.431 63 I N -0.302 120.030 120.570 -0.396 0.000 2.208 63 I HA -0.260 3.910 4.170 -0.000 0.000 0.245 63 I C 2.719 178.800 176.117 -0.061 0.000 1.097 63 I CA 1.360 62.530 61.300 -0.217 0.000 1.363 63 I CB -1.539 36.400 38.000 -0.102 0.000 1.051 63 I HN 0.348 nan 8.210 nan 0.000 0.413 64 R N 0.220 120.682 120.500 -0.064 0.000 2.081 64 R HA -0.167 4.173 4.340 -0.000 0.000 0.235 64 R C 2.477 178.797 176.300 0.034 0.000 1.131 64 R CA 1.479 57.575 56.100 -0.006 0.000 0.960 64 R CB -0.308 29.982 30.300 -0.017 0.000 0.856 64 R HN 0.319 nan 8.270 nan 0.000 0.436 65 R N -0.060 120.449 120.500 0.016 0.000 2.066 65 R HA -0.150 4.189 4.340 -0.000 0.000 0.232 65 R C 1.809 178.244 176.300 0.225 0.000 1.131 65 R CA 1.457 57.608 56.100 0.084 0.000 0.955 65 R CB -0.160 30.170 30.300 0.050 0.000 0.851 65 R HN 0.198 nan 8.270 nan 0.000 0.432 66 W N 1.244 122.552 121.300 0.012 0.000 2.335 66 W HA -0.144 4.516 4.660 -0.001 0.000 0.311 66 W C 2.219 178.743 176.519 0.009 0.000 1.213 66 W CA 0.736 58.088 57.345 0.012 0.000 1.274 66 W CB -0.691 28.777 29.460 0.014 0.000 1.148 66 W HN 0.122 nan 8.180 nan 0.000 0.498 67 R N 0.341 120.983 120.500 0.237 0.000 2.092 67 R HA -0.093 4.247 4.340 -0.000 0.000 0.231 67 R C 2.147 178.506 176.300 0.098 0.000 1.119 67 R CA 1.707 57.891 56.100 0.140 0.000 0.970 67 R CB -1.787 28.573 30.300 0.101 0.000 0.864 67 R HN 0.324 nan 8.270 nan 0.000 0.440 68 S N -0.018 115.738 115.700 0.094 0.000 2.515 68 S HA -0.030 4.440 4.470 -0.000 0.000 0.231 68 S C 0.920 175.557 174.600 0.062 0.000 0.987 68 S CA 0.814 59.053 58.200 0.065 0.000 0.936 68 S CB -0.225 63.009 63.200 0.056 0.000 0.766 68 S HN 0.307 nan 8.310 nan 0.000 0.528 69 N N 1.117 119.865 118.700 0.079 0.000 2.273 69 N HA 0.216 4.956 4.740 -0.000 0.000 0.231 69 N C -0.590 174.939 175.510 0.032 0.000 1.134 69 N CA 0.066 53.149 53.050 0.054 0.000 0.856 69 N CB 0.286 38.810 38.487 0.061 0.000 1.068 69 N HN 0.186 nan 8.380 nan 0.000 0.510 70 D N -0.274 120.150 120.400 0.039 0.000 2.911 70 D HA -0.163 4.477 4.640 -0.000 0.000 0.227 70 D C -0.911 175.392 176.300 0.006 0.000 1.164 70 D CA 0.416 54.430 54.000 0.023 0.000 0.782 70 D CB -0.895 39.912 40.800 0.010 0.000 1.094 70 D HN -0.022 nan 8.370 nan 0.000 0.425 71 V N 1.173 121.094 119.914 0.011 0.000 2.446 71 V HA 0.187 4.306 4.120 -0.000 0.000 0.276 71 V C 1.583 177.693 176.094 0.027 0.000 1.030 71 V CA 0.967 63.252 62.300 -0.024 0.000 1.033 71 V CB 1.202 32.977 31.823 -0.080 0.000 0.993 71 V HN 0.423 nan 8.190 nan 0.000 0.477 72 S N 4.476 120.179 115.700 0.004 0.000 2.578 72 S HA 0.259 4.729 4.470 -0.000 0.000 0.231 72 S C 0.191 174.805 174.600 0.022 0.000 0.994 72 S CA -0.568 57.646 58.200 0.023 0.000 0.956 72 S CB -0.289 62.918 63.200 0.011 0.000 0.870 72 S HN 0.587 nan 8.310 nan 0.000 0.494 73 L N -0.518 120.713 121.223 0.014 0.000 2.464 73 L HA 0.666 5.005 4.340 -0.000 0.000 0.264 73 L C -2.995 173.899 176.870 0.041 0.000 1.199 73 L CA -1.688 53.160 54.840 0.013 0.000 0.818 73 L CB -1.092 40.961 42.059 -0.010 0.000 1.102 73 L HN -0.192 nan 8.230 nan 0.000 0.473 74 P HA 0.337 nan 4.420 nan 0.000 0.271 74 P C -0.911 176.416 177.300 0.046 0.000 1.216 74 P CA 0.405 63.521 63.100 0.026 0.000 0.771 74 P CB 0.514 32.214 31.700 0.001 0.000 0.864 75 I N 3.240 123.841 120.570 0.052 0.000 2.466 75 I HA 0.351 4.521 4.170 -0.000 0.000 0.289 75 I C -0.588 175.546 176.117 0.027 0.000 1.026 75 I CA -0.990 60.350 61.300 0.067 0.000 1.078 75 I CB 1.894 39.959 38.000 0.109 0.000 1.249 75 I HN 0.139 nan 8.210 nan 0.000 0.429 76 L N 7.841 129.069 121.223 0.009 0.000 2.313 76 L HA 0.590 4.929 4.340 -0.000 0.000 0.283 76 L C -0.793 176.074 176.870 -0.004 0.000 1.013 76 L CA -0.362 54.466 54.840 -0.021 0.000 0.816 76 L CB 1.660 43.685 42.059 -0.056 0.000 1.236 76 L HN 0.327 nan 8.230 nan 0.000 0.419 77 V N 6.194 126.123 119.914 0.024 0.000 2.539 77 V HA 0.424 4.544 4.120 -0.000 0.000 0.292 77 V C 0.051 176.170 176.094 0.041 0.000 1.045 77 V CA -0.538 61.788 62.300 0.044 0.000 0.945 77 V CB 1.666 33.536 31.823 0.079 0.000 0.993 77 V HN 0.611 nan 8.190 nan 0.000 0.464 78 L N 4.262 125.504 121.223 0.032 0.000 2.307 78 L HA 0.719 5.058 4.340 -0.000 0.000 0.284 78 L C -0.082 176.845 176.870 0.095 0.000 1.023 78 L CA -0.102 54.777 54.840 0.064 0.000 0.810 78 L CB 1.846 43.961 42.059 0.094 0.000 1.231 78 L HN 0.667 nan 8.230 nan 0.000 0.423 79 T N 0.638 115.267 114.554 0.124 0.000 2.956 79 T HA 0.514 4.864 4.350 -0.000 0.000 0.312 79 T C 0.515 175.257 174.700 0.071 0.000 1.151 79 T CA 0.224 62.367 62.100 0.072 0.000 1.024 79 T CB 1.820 70.699 68.868 0.018 0.000 1.140 79 T HN 0.643 nan 8.240 nan 0.000 0.473 80 A N 4.074 126.915 122.820 0.035 0.000 1.898 80 A HA 0.181 4.501 4.320 -0.000 0.000 0.216 80 A C 1.146 178.725 177.584 -0.009 0.000 1.181 80 A CA 0.743 52.789 52.037 0.015 0.000 0.620 80 A CB -0.407 18.591 19.000 -0.002 0.000 0.819 80 A HN 0.818 nan 8.150 nan 0.000 0.442 81 R N 0.457 120.937 120.500 -0.032 0.000 2.484 81 R HA 0.197 4.537 4.340 -0.000 0.000 0.293 81 R C 0.079 176.327 176.300 -0.088 0.000 1.023 81 R CA 0.947 57.009 56.100 -0.065 0.000 1.037 81 R CB 0.053 30.304 30.300 -0.082 0.000 0.951 81 R HN 0.778 nan 8.270 nan 0.000 0.418 82 E N -0.059 120.089 120.200 -0.086 0.000 2.753 82 E HA 0.039 4.388 4.350 -0.000 0.000 0.218 82 E C -0.278 176.277 176.600 -0.076 0.000 0.956 82 E CA -0.347 56.001 56.400 -0.087 0.000 1.244 82 E CB 0.538 30.221 29.700 -0.029 0.000 1.114 82 E HN 0.492 nan 8.360 nan 0.000 0.530 83 S N 0.921 116.560 115.700 -0.102 0.000 2.580 83 S HA -0.046 4.424 4.470 -0.000 0.000 0.266 83 S C 1.159 175.697 174.600 -0.103 0.000 1.354 83 S CA -0.339 57.793 58.200 -0.114 0.000 1.008 83 S CB 0.070 63.137 63.200 -0.221 0.000 0.898 83 S HN 0.539 nan 8.310 nan 0.000 0.555 84 W N 0.944 122.209 121.300 -0.058 0.000 2.402 84 W HA -0.080 4.580 4.660 -0.001 0.000 0.286 84 W C 1.148 177.632 176.519 -0.059 0.000 1.221 84 W CA 0.863 58.174 57.345 -0.056 0.000 1.257 84 W CB -1.126 28.320 29.460 -0.024 0.000 1.120 84 W HN 0.639 nan 8.180 nan 0.000 0.551 85 Q N 1.375 120.688 119.800 -0.811 0.000 2.079 85 Q HA -0.146 4.193 4.340 -0.000 0.000 0.200 85 Q C 1.835 177.651 176.000 -0.306 0.000 0.974 85 Q CA 2.145 57.523 55.803 -0.709 0.000 0.840 85 Q CB -0.647 27.573 28.738 -0.864 0.000 0.898 85 Q HN 0.157 nan 8.270 nan 0.000 0.430 86 D N 0.716 120.949 120.400 -0.278 0.000 2.104 86 D HA -0.165 4.475 4.640 -0.000 0.000 0.194 86 D C 1.597 177.788 176.300 -0.182 0.000 0.994 86 D CA 1.258 55.139 54.000 -0.199 0.000 0.830 86 D CB -0.038 40.649 40.800 -0.188 0.000 0.959 86 D HN 0.267 nan 8.370 nan 0.000 0.452 87 K N 0.415 120.680 120.400 -0.224 0.000 2.057 87 K HA -0.089 4.231 4.320 -0.000 0.000 0.207 87 K C 2.272 178.853 176.600 -0.031 0.000 1.049 87 K CA 0.649 56.759 56.287 -0.295 0.000 0.931 87 K CB -0.179 32.084 32.500 -0.396 0.000 0.714 87 K HN -0.008 nan 8.250 nan 0.000 0.440 88 V N 1.733 121.675 119.914 0.046 0.000 2.295 88 V HA -0.267 3.853 4.120 -0.000 0.000 0.246 88 V C 2.373 178.494 176.094 0.045 0.000 1.049 88 V CA 1.918 64.278 62.300 0.100 0.000 1.024 88 V CB -0.421 31.508 31.823 0.176 0.000 0.648 88 V HN 0.402 nan 8.190 nan 0.000 0.447 89 E N 0.023 120.215 120.200 -0.012 0.000 2.038 89 E HA -0.211 4.139 4.350 -0.000 0.000 0.195 89 E C 2.230 178.825 176.600 -0.008 0.000 1.000 89 E CA 1.922 58.307 56.400 -0.024 0.000 0.803 89 E CB -0.085 29.576 29.700 -0.065 0.000 0.750 89 E HN 0.389 nan 8.360 nan 0.000 0.448 90 V N 1.415 121.320 119.914 -0.015 0.000 2.252 90 V HA -0.308 3.812 4.120 -0.000 0.000 0.249 90 V C 2.535 178.668 176.094 0.065 0.000 1.056 90 V CA 1.894 64.203 62.300 0.016 0.000 1.022 90 V CB -0.544 31.287 31.823 0.013 0.000 0.641 90 V HN 0.354 nan 8.190 nan 0.000 0.445 91 L N 0.048 121.336 121.223 0.108 0.000 2.079 91 L HA -0.176 4.164 4.340 -0.000 0.000 0.210 91 L C 2.638 179.551 176.870 0.071 0.000 1.081 91 L CA 1.911 56.819 54.840 0.113 0.000 0.752 91 L CB -0.631 41.516 42.059 0.148 0.000 0.896 91 L HN 0.417 nan 8.230 nan 0.000 0.433 92 S N -0.372 115.362 115.700 0.057 0.000 2.453 92 S HA -0.028 4.442 4.470 -0.000 0.000 0.231 92 S C 1.965 176.584 174.600 0.031 0.000 1.005 92 S CA 0.844 59.069 58.200 0.043 0.000 0.949 92 S CB 0.017 63.240 63.200 0.038 0.000 0.774 92 S HN 0.403 nan 8.310 nan 0.000 0.510 93 A N -0.182 122.653 122.820 0.025 0.000 2.167 93 A HA 0.494 4.814 4.320 -0.000 0.000 0.214 93 A C 1.670 179.269 177.584 0.024 0.000 1.151 93 A CA 1.005 53.051 52.037 0.014 0.000 0.735 93 A CB -0.689 18.309 19.000 -0.004 0.000 0.802 93 A HN 1.257 nan 8.150 nan 0.000 0.467 94 G N -2.710 106.113 108.800 0.037 0.000 2.318 94 G HA2 0.241 4.201 3.960 -0.000 0.000 0.172 94 G HA3 0.241 4.201 3.960 -0.000 0.000 0.172 94 G C 0.367 175.299 174.900 0.054 0.000 1.002 94 G CA 0.020 45.149 45.100 0.048 0.000 0.697 94 G HN 1.328 nan 8.290 nan 0.000 0.483 95 A N 0.357 123.209 122.820 0.052 0.000 2.386 95 A HA 0.580 4.900 4.320 -0.000 0.000 0.248 95 A C 0.967 178.583 177.584 0.053 0.000 1.082 95 A CA 0.733 52.805 52.037 0.058 0.000 0.789 95 A CB 0.350 19.393 19.000 0.071 0.000 1.025 95 A HN 0.170 nan 8.150 nan 0.000 0.490 96 D N -0.603 119.816 120.400 0.032 0.000 2.327 96 D HA 0.077 4.716 4.640 -0.000 0.000 0.205 96 D C -0.385 175.891 176.300 -0.041 0.000 0.989 96 D CA 0.968 54.970 54.000 0.004 0.000 0.873 96 D CB 0.468 41.265 40.800 -0.006 0.000 0.955 96 D HN 0.637 nan 8.370 nan 0.000 0.515 97 D N -1.409 118.960 120.400 -0.052 0.000 2.710 97 D HA 0.174 4.814 4.640 -0.000 0.000 0.276 97 D C -1.747 174.478 176.300 -0.126 0.000 1.267 97 D CA -0.615 53.260 54.000 -0.208 0.000 0.772 97 D CB 1.031 41.701 40.800 -0.216 0.000 1.299 97 D HN -0.099 nan 8.370 nan 0.000 0.421 98 Y N -1.058 119.229 120.300 -0.022 0.000 2.571 98 Y HA 0.670 5.220 4.550 -0.000 0.000 0.341 98 Y C -1.465 174.409 175.900 -0.044 0.000 1.076 98 Y CA -1.352 56.731 58.100 -0.029 0.000 1.029 98 Y CB 0.973 39.428 38.460 -0.007 0.000 1.308 98 Y HN 0.189 nan 8.280 nan 0.000 0.461 99 V N 1.895 121.896 119.914 0.145 0.000 2.540 99 V HA 0.787 4.907 4.120 -0.000 0.000 0.302 99 V C -0.354 175.851 176.094 0.186 0.000 1.035 99 V CA -0.039 62.319 62.300 0.097 0.000 0.873 99 V CB 1.565 33.288 31.823 -0.165 0.000 0.992 99 V HN 1.212 nan 8.190 nan 0.000 0.428 100 T N 3.868 118.562 114.554 0.234 0.000 2.910 100 T HA 0.536 4.886 4.350 -0.000 0.000 0.293 100 T C -0.234 174.655 174.700 0.316 0.000 1.015 100 T CA -0.615 61.611 62.100 0.210 0.000 1.094 100 T CB 0.913 69.862 68.868 0.135 0.000 0.968 100 T HN 0.834 nan 8.240 nan 0.000 0.521 101 K N 2.410 122.958 120.400 0.247 0.000 2.110 101 K HA 0.497 4.817 4.320 -0.000 0.000 0.263 101 K C -2.173 174.452 176.600 0.042 0.000 0.975 101 K CA -1.878 54.495 56.287 0.143 0.000 0.895 101 K CB 0.570 33.093 32.500 0.037 0.000 1.060 101 K HN 0.553 nan 8.250 nan 0.000 0.448 102 P HA 0.130 nan 4.420 nan 0.000 0.275 102 P C -1.099 176.184 177.300 -0.028 0.000 1.228 102 P CA -0.234 62.784 63.100 -0.136 0.000 0.786 102 P CB 0.292 31.924 31.700 -0.114 0.000 0.927 103 F N -2.862 117.105 119.950 0.029 0.000 2.603 103 F HA 0.640 5.167 4.527 -0.001 0.000 0.317 103 F C 0.313 176.129 175.800 0.028 0.000 1.066 103 F CA -1.569 56.449 58.000 0.030 0.000 0.941 103 F CB -0.157 38.865 39.000 0.036 0.000 1.291 103 F HN 0.506 nan 8.300 nan 0.000 0.472 104 H N 1.020 120.271 119.070 0.301 0.000 2.562 104 H HA 0.481 5.036 4.556 -0.000 0.000 0.352 104 H C 0.686 176.227 175.328 0.355 0.000 1.125 104 H CA 0.033 56.214 56.048 0.221 0.000 1.379 104 H CB 1.209 31.044 29.762 0.122 0.000 1.464 104 H HN 1.086 nan 8.280 nan 0.000 0.563 105 I N 2.107 122.839 120.570 0.269 0.000 2.493 105 I HA -0.103 4.067 4.170 -0.000 0.000 0.254 105 I C 2.626 178.799 176.117 0.094 0.000 1.160 105 I CA 1.966 63.399 61.300 0.222 0.000 1.445 105 I CB -0.564 37.532 38.000 0.159 0.000 1.086 105 I HN 0.895 nan 8.210 nan 0.000 0.433 106 E N 0.341 120.583 120.200 0.071 0.000 2.265 106 E HA -0.299 4.051 4.350 -0.000 0.000 0.196 106 E C 1.979 178.589 176.600 0.016 0.000 0.996 106 E CA 1.348 57.768 56.400 0.033 0.000 0.832 106 E CB -0.761 28.957 29.700 0.029 0.000 0.756 106 E HN 0.761 nan 8.360 nan 0.000 0.491 107 E N -0.354 119.863 120.200 0.028 0.000 2.072 107 E HA -0.030 4.320 4.350 -0.000 0.000 0.190 107 E C 0.991 177.538 176.600 -0.089 0.000 0.982 107 E CA 0.610 57.003 56.400 -0.012 0.000 0.803 107 E CB 0.022 29.738 29.700 0.026 0.000 0.755 107 E HN 0.417 nan 8.360 nan 0.000 0.453 114 A N 1.123 123.920 122.820 -0.038 0.000 1.933 114 A HA 0.021 4.341 4.320 -0.000 0.000 0.218 114 A C 1.112 178.674 177.584 -0.037 0.000 1.175 114 A CA 0.815 52.831 52.037 -0.036 0.000 0.628 114 A CB -0.492 18.482 19.000 -0.044 0.000 0.814 114 A HN 0.237 nan 8.150 nan 0.000 0.444 118 R N 1.999 122.493 120.500 -0.010 0.000 2.082 118 R HA -0.025 4.314 4.340 -0.000 0.000 0.234 118 R C 1.765 178.061 176.300 -0.006 0.000 1.136 118 R CA 2.592 58.686 56.100 -0.009 0.000 0.935 118 R CB -1.106 29.186 30.300 -0.014 0.000 0.842 118 R HN 0.414 nan 8.270 nan 0.000 0.430 119 N N -0.209 118.487 118.700 -0.007 0.000 2.036 119 N HA -0.158 4.582 4.740 -0.000 0.000 0.195 119 N C 0.209 175.719 175.510 -0.001 0.000 1.037 119 N CA 1.558 54.605 53.050 -0.005 0.000 0.855 119 N CB -0.144 38.339 38.487 -0.008 0.000 1.033 119 N HN 0.450 nan 8.380 nan 0.000 0.423 120 S N 0.000 115.702 115.700 0.003 0.000 2.498 120 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 120 S CA 0.000 58.204 58.200 0.007 0.000 1.107 120 S CB 0.000 63.209 63.200 0.015 0.000 0.593 120 S HN 0.000 nan 8.310 nan 0.000 0.517