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 2pl1_1_A DATA FIRST_RESID 2 DATA SEQUENCE RVLVVEDNAL LRHHLKVQIQ DAGHQVDDAE DAKEADYYLN EHIPDIAIVD DATA SEQUENCE LGLPDEDGLS LIRRWRSNDV SLPILVLTAR ESWQDKVEVL SAGADDYVTK DATA SEQUENCE PFHIEEVXAR XQALXRRNSQ 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 0.000 176.288 176.300 -0.020 0.000 0.893 2 R CA 0.000 56.102 56.100 0.003 0.000 0.921 2 R CB 0.000 30.286 30.300 -0.024 0.000 0.687 3 V N 4.618 124.509 119.914 -0.038 0.000 2.628 3 V HA 0.596 4.716 4.120 0.000 0.000 0.306 3 V C -0.789 175.277 176.094 -0.046 0.000 1.045 3 V CA -0.919 61.342 62.300 -0.066 0.000 0.905 3 V CB 1.692 33.432 31.823 -0.138 0.000 0.997 3 V HN 0.626 nan 8.190 nan 0.000 0.436 4 L N 5.254 126.466 121.223 -0.018 0.000 2.325 4 L HA 0.733 5.073 4.340 0.000 0.000 0.281 4 L C -0.691 176.186 176.870 0.010 0.000 1.004 4 L CA -0.054 54.788 54.840 0.003 0.000 0.823 4 L CB 1.770 43.880 42.059 0.086 0.000 1.236 4 L HN 0.436 nan 8.230 nan 0.000 0.415 5 V N 5.869 125.774 119.914 -0.015 0.000 2.398 5 V HA 0.538 4.658 4.120 0.000 0.000 0.286 5 V C -0.494 175.604 176.094 0.007 0.000 1.026 5 V CA -0.618 61.672 62.300 -0.017 0.000 0.868 5 V CB 1.809 33.614 31.823 -0.030 0.000 0.982 5 V HN 0.524 nan 8.190 nan 0.000 0.443 6 V N 4.374 124.287 119.914 -0.002 0.000 2.326 6 V HA 0.677 4.797 4.120 0.000 0.000 0.281 6 V C -0.492 175.576 176.094 -0.044 0.000 1.015 6 V CA -0.386 61.915 62.300 0.002 0.000 0.823 6 V CB 1.306 33.124 31.823 -0.008 0.000 1.009 6 V HN 0.978 nan 8.190 nan 0.000 0.436 7 E N 3.285 123.461 120.200 -0.040 0.000 2.343 7 E HA 0.326 4.676 4.350 0.000 0.000 0.286 7 E C -0.059 176.505 176.600 -0.061 0.000 0.915 7 E CA -0.475 55.887 56.400 -0.063 0.000 0.784 7 E CB 1.769 31.425 29.700 -0.073 0.000 1.251 7 E HN 0.551 nan 8.360 nan 0.000 0.407 8 D N 2.640 123.003 120.400 -0.061 0.000 2.348 8 D HA -0.070 4.570 4.640 0.000 0.000 0.211 8 D C -0.001 176.253 176.300 -0.078 0.000 0.998 8 D CA 0.016 53.981 54.000 -0.058 0.000 0.873 8 D CB 0.015 40.788 40.800 -0.045 0.000 0.925 8 D HN 0.272 nan 8.370 nan 0.000 0.524 9 N N 0.923 119.572 118.700 -0.086 0.000 2.402 9 N HA 0.143 4.883 4.740 0.000 0.000 0.259 9 N C 1.043 176.448 175.510 -0.175 0.000 1.167 9 N CA 0.270 53.259 53.050 -0.101 0.000 0.949 9 N CB 1.267 39.710 38.487 -0.074 0.000 1.212 9 N HN 0.083 nan 8.380 nan 0.000 0.493 10 A N 4.452 127.144 122.820 -0.213 0.000 1.892 10 A HA -0.219 4.101 4.320 0.000 0.000 0.218 10 A C 1.966 179.205 177.584 -0.575 0.000 1.188 10 A CA 1.179 52.970 52.037 -0.410 0.000 0.631 10 A CB -0.547 18.291 19.000 -0.271 0.000 0.822 10 A HN 0.662 nan 8.150 nan 0.000 0.447 11 L N -0.544 120.481 121.223 -0.331 0.000 2.017 11 L HA -0.112 4.228 4.340 0.000 0.000 0.208 11 L C 2.318 178.913 176.870 -0.459 0.000 1.073 11 L CA 1.907 56.527 54.840 -0.367 0.000 0.745 11 L CB -0.501 41.389 42.059 -0.282 0.000 0.894 11 L HN 0.472 nan 8.230 nan 0.000 0.432 12 L N -0.568 120.498 121.223 -0.261 0.000 2.017 12 L HA -0.257 4.083 4.340 0.000 0.000 0.208 12 L C 2.824 179.656 176.870 -0.063 0.000 1.073 12 L CA 1.798 56.579 54.840 -0.099 0.000 0.745 12 L CB -0.377 41.679 42.059 -0.006 0.000 0.894 12 L HN 0.395 nan 8.230 nan 0.000 0.432 13 R N -1.197 119.214 120.500 -0.148 0.000 2.091 13 R HA -0.230 4.110 4.340 0.000 0.000 0.238 13 R C 2.272 178.573 176.300 0.002 0.000 1.136 13 R CA 1.796 57.832 56.100 -0.107 0.000 0.959 13 R CB -0.244 29.948 30.300 -0.179 0.000 0.856 13 R HN 0.499 nan 8.270 nan 0.000 0.437 14 H N -0.713 118.346 119.070 -0.019 0.000 2.357 14 H HA -0.067 4.489 4.556 0.000 0.000 0.301 14 H C 1.952 177.359 175.328 0.133 0.000 1.082 14 H CA 1.683 57.748 56.048 0.028 0.000 1.342 14 H CB -0.657 29.107 29.762 0.003 0.000 1.389 14 H HN 0.532 nan 8.280 nan 0.000 0.511 15 H N 0.037 119.198 119.070 0.153 0.000 2.353 15 H HA -0.062 4.494 4.556 0.000 0.000 0.300 15 H C 2.371 177.758 175.328 0.099 0.000 1.090 15 H CA 0.636 56.751 56.048 0.111 0.000 1.327 15 H CB 0.183 30.004 29.762 0.099 0.000 1.383 15 H HN 0.129 nan 8.280 nan 0.000 0.508 16 L N 0.737 122.093 121.223 0.220 0.000 2.012 16 L HA -0.227 4.113 4.340 0.000 0.000 0.210 16 L C 2.641 179.569 176.870 0.097 0.000 1.073 16 L CA 1.456 56.374 54.840 0.131 0.000 0.748 16 L CB -0.334 41.760 42.059 0.058 0.000 0.891 16 L HN 0.216 nan 8.230 nan 0.000 0.431 17 K N -0.005 120.453 120.400 0.097 0.000 2.063 17 K HA -0.181 4.139 4.320 0.000 0.000 0.208 17 K C 1.965 178.614 176.600 0.081 0.000 1.048 17 K CA 1.601 57.931 56.287 0.073 0.000 0.928 17 K CB -0.056 32.490 32.500 0.076 0.000 0.713 17 K HN 0.065 nan 8.250 nan 0.000 0.442 18 V N 1.605 121.580 119.914 0.102 0.000 2.343 18 V HA -0.256 3.864 4.120 0.000 0.000 0.247 18 V C 2.529 178.667 176.094 0.074 0.000 1.051 18 V CA 1.669 64.017 62.300 0.080 0.000 1.036 18 V CB -0.489 31.385 31.823 0.085 0.000 0.654 18 V HN 0.433 nan 8.190 nan 0.000 0.451 19 Q N -0.289 119.562 119.800 0.085 0.000 2.030 19 Q HA -0.164 4.176 4.340 0.000 0.000 0.204 19 Q C 2.264 178.323 176.000 0.098 0.000 0.986 19 Q CA 1.949 57.801 55.803 0.082 0.000 0.843 19 Q CB -0.422 28.375 28.738 0.098 0.000 0.904 19 Q HN 0.604 nan 8.270 nan 0.000 0.420 20 I N 0.767 121.398 120.570 0.101 0.000 2.315 20 I HA -0.276 3.895 4.170 0.000 0.000 0.248 20 I C 2.448 178.712 176.117 0.245 0.000 1.117 20 I CA 1.041 62.429 61.300 0.146 0.000 1.404 20 I CB -0.278 37.742 38.000 0.033 0.000 1.071 20 I HN 0.234 nan 8.210 nan 0.000 0.419 21 Q N 0.463 120.343 119.800 0.134 0.000 2.119 21 Q HA -0.191 4.149 4.340 0.000 0.000 0.201 21 Q C 1.643 177.678 176.000 0.057 0.000 0.972 21 Q CA 1.284 57.145 55.803 0.096 0.000 0.847 21 Q CB -0.078 28.693 28.738 0.055 0.000 0.903 21 Q HN 0.458 nan 8.270 nan 0.000 0.433 22 D N 0.537 120.970 120.400 0.055 0.000 2.219 22 D HA -0.089 4.552 4.640 0.000 0.000 0.205 22 D C 1.445 177.752 176.300 0.012 0.000 0.970 22 D CA 1.030 55.046 54.000 0.027 0.000 0.851 22 D CB -0.027 40.791 40.800 0.030 0.000 0.943 22 D HN 0.235 nan 8.370 nan 0.000 0.488 23 A N -0.339 122.511 122.820 0.049 0.000 2.206 23 A HA 0.366 4.686 4.320 0.000 0.000 0.211 23 A C 1.660 179.103 177.584 -0.236 0.000 1.158 23 A CA 1.163 53.210 52.037 0.016 0.000 0.761 23 A CB -0.067 19.066 19.000 0.221 0.000 0.801 23 A HN 0.259 nan 8.150 nan 0.000 0.473 24 G N -1.295 107.352 108.800 -0.254 0.000 2.141 24 G HA2 -0.110 3.850 3.960 0.000 0.000 0.164 24 G HA3 -0.110 3.850 3.960 0.000 0.000 0.164 24 G C -0.246 174.365 174.900 -0.482 0.000 1.009 24 G CA 0.102 44.983 45.100 -0.364 0.000 0.677 24 G HN 0.825 nan 8.290 nan 0.000 0.508 25 H N -1.280 117.785 119.070 -0.007 0.000 2.797 25 H HA 0.851 5.407 4.556 0.000 0.000 0.362 25 H C 0.331 175.647 175.328 -0.020 0.000 1.183 25 H CA 0.070 56.109 56.048 -0.014 0.000 1.197 25 H CB 0.615 30.370 29.762 -0.012 0.000 1.835 25 H HN 0.572 nan 8.280 nan 0.000 0.567 26 Q N 0.740 120.605 119.800 0.109 0.000 2.267 26 Q HA 0.638 4.978 4.340 0.000 0.000 0.255 26 Q C -0.818 175.197 176.000 0.024 0.000 0.923 26 Q CA -0.795 55.028 55.803 0.033 0.000 0.925 26 Q CB 0.750 29.480 28.738 -0.013 0.000 1.195 26 Q HN 0.536 nan 8.270 nan 0.000 0.417 27 V N 2.395 122.308 119.914 -0.002 0.000 2.709 27 V HA 0.496 4.617 4.120 0.000 0.000 0.308 27 V C -1.127 174.909 176.094 -0.096 0.000 1.062 27 V CA -1.072 61.207 62.300 -0.035 0.000 0.901 27 V CB 2.294 34.110 31.823 -0.011 0.000 1.003 27 V HN 1.002 nan 8.190 nan 0.000 0.425 28 D N 3.091 123.386 120.400 -0.175 0.000 2.256 28 D HA 0.459 5.099 4.640 0.000 0.000 0.246 28 D C -1.097 174.982 176.300 -0.368 0.000 1.042 28 D CA -0.179 53.565 54.000 -0.426 0.000 0.841 28 D CB 2.330 42.743 40.800 -0.646 0.000 1.223 28 D HN 0.809 nan 8.370 nan 0.000 0.470 29 D N -0.288 119.891 120.400 -0.368 0.000 2.492 29 D HA 0.514 5.154 4.640 0.000 0.000 0.248 29 D C -1.123 175.173 176.300 -0.008 0.000 1.101 29 D CA -0.819 53.107 54.000 -0.123 0.000 0.840 29 D CB 1.899 42.702 40.800 0.005 0.000 1.209 29 D HN 0.219 nan 8.370 nan 0.000 0.524 30 A N 2.207 125.084 122.820 0.095 0.000 2.337 30 A HA 0.436 4.756 4.320 0.000 0.000 0.329 30 A C 0.743 178.395 177.584 0.113 0.000 1.146 30 A CA -0.758 51.418 52.037 0.231 0.000 0.800 30 A CB 1.034 20.235 19.000 0.335 0.000 1.220 30 A HN 0.677 nan 8.150 nan 0.000 0.472 31 E N 0.720 120.978 120.200 0.097 0.000 2.472 31 E HA 0.175 4.525 4.350 0.000 0.000 0.196 31 E C -0.441 176.170 176.600 0.018 0.000 1.033 31 E CA 0.491 56.911 56.400 0.032 0.000 0.886 31 E CB 0.001 29.712 29.700 0.018 0.000 0.944 31 E HN 0.691 nan 8.360 nan 0.000 0.492 32 D N -1.335 119.089 120.400 0.040 0.000 2.665 32 D HA 0.349 4.989 4.640 0.000 0.000 0.287 32 D C 0.568 176.888 176.300 0.034 0.000 1.266 32 D CA -0.293 53.717 54.000 0.017 0.000 0.830 32 D CB 0.620 41.424 40.800 0.008 0.000 1.356 32 D HN -0.105 nan 8.370 nan 0.000 0.437 33 A N 0.361 123.182 122.820 0.002 0.000 1.873 33 A HA -0.227 4.093 4.320 0.000 0.000 0.218 33 A C 1.906 179.538 177.584 0.080 0.000 1.193 33 A CA 2.363 54.399 52.037 -0.002 0.000 0.629 33 A CB -0.870 18.100 19.000 -0.050 0.000 0.826 33 A HN 0.622 nan 8.150 nan 0.000 0.447 34 K N -0.508 119.933 120.400 0.069 0.000 2.103 34 K HA -0.209 4.111 4.320 0.000 0.000 0.207 34 K C 2.065 178.740 176.600 0.126 0.000 1.048 34 K CA 1.756 58.098 56.287 0.093 0.000 0.930 34 K CB -0.136 32.395 32.500 0.051 0.000 0.716 34 K HN 0.656 nan 8.250 nan 0.000 0.444 35 E N -0.407 119.861 120.200 0.114 0.000 2.208 35 E HA -0.138 4.213 4.350 0.000 0.000 0.193 35 E C 1.632 178.401 176.600 0.283 0.000 0.988 35 E CA 0.769 57.251 56.400 0.137 0.000 0.828 35 E CB -0.012 29.758 29.700 0.118 0.000 0.763 35 E HN 0.415 nan 8.360 nan 0.000 0.478 36 A N 1.117 124.118 122.820 0.301 0.000 1.902 36 A HA -0.208 4.112 4.320 0.000 0.000 0.217 36 A C 1.756 179.619 177.584 0.465 0.000 1.181 36 A CA 1.837 54.131 52.037 0.428 0.000 0.623 36 A CB -0.528 18.698 19.000 0.376 0.000 0.818 36 A HN 0.244 nan 8.150 nan 0.000 0.443 37 D N -1.876 118.768 120.400 0.406 0.000 2.149 37 D HA -0.158 4.482 4.640 0.000 0.000 0.198 37 D C 1.610 177.982 176.300 0.120 0.000 0.990 37 D CA 1.478 55.649 54.000 0.285 0.000 0.839 37 D CB -0.343 40.610 40.800 0.254 0.000 0.948 37 D HN 0.619 nan 8.370 nan 0.000 0.460 38 Y N 0.105 120.404 120.300 -0.002 0.000 2.070 38 Y HA -0.333 4.217 4.550 0.000 0.000 0.280 38 Y C 1.867 177.666 175.900 -0.169 0.000 1.148 38 Y CA 1.656 59.667 58.100 -0.149 0.000 1.125 38 Y CB -0.641 37.640 38.460 -0.299 0.000 0.975 38 Y HN -0.000 nan 8.280 nan 0.000 0.492 39 Y N -0.433 119.891 120.300 0.040 0.000 2.224 39 Y HA -0.207 4.343 4.550 0.000 0.000 0.289 39 Y C 2.354 178.178 175.900 -0.126 0.000 1.146 39 Y CA 1.448 59.513 58.100 -0.057 0.000 1.182 39 Y CB -1.001 37.539 38.460 0.134 0.000 0.983 39 Y HN 0.305 nan 8.280 nan 0.000 0.524 40 L N 0.564 121.803 121.223 0.026 0.000 2.042 40 L HA -0.232 4.108 4.340 0.000 0.000 0.210 40 L C 1.749 178.498 176.870 -0.203 0.000 1.076 40 L CA 1.934 56.678 54.840 -0.160 0.000 0.749 40 L CB -0.750 41.064 42.059 -0.407 0.000 0.893 40 L HN 0.148 nan 8.230 nan 0.000 0.432 41 N N -0.595 117.971 118.700 -0.223 0.000 2.409 41 N HA -0.151 4.589 4.740 0.000 0.000 0.179 41 N C 1.744 177.072 175.510 -0.303 0.000 1.032 41 N CA 1.005 53.912 53.050 -0.239 0.000 0.898 41 N CB 0.037 38.399 38.487 -0.208 0.000 0.971 41 N HN 0.464 nan 8.380 nan 0.000 0.441 42 E N 0.003 119.960 120.200 -0.406 0.000 2.076 42 E HA 0.002 4.352 4.350 0.000 0.000 0.190 42 E C -0.281 175.960 176.600 -0.598 0.000 0.979 42 E CA 1.031 57.116 56.400 -0.525 0.000 0.807 42 E CB 0.295 29.631 29.700 -0.607 0.000 0.761 42 E HN 0.261 nan 8.360 nan 0.000 0.454 43 H N -0.612 118.401 119.070 -0.095 0.000 3.277 43 H HA 0.250 4.806 4.556 0.000 0.000 0.329 43 H C -0.792 174.498 175.328 -0.064 0.000 1.034 43 H CA -0.589 55.425 56.048 -0.055 0.000 1.530 43 H CB 0.445 30.201 29.762 -0.011 0.000 1.837 43 H HN 0.025 nan 8.280 nan 0.000 0.493 44 I N 6.053 126.636 120.570 0.021 0.000 2.671 44 I HA -0.009 4.161 4.170 0.000 0.000 0.285 44 I C -1.555 174.556 176.117 -0.011 0.000 1.148 44 I CA -0.992 60.281 61.300 -0.046 0.000 1.386 44 I CB 0.347 38.302 38.000 -0.074 0.000 1.406 44 I HN 0.226 nan 8.210 nan 0.000 0.540 45 P HA 0.065 nan 4.420 nan 0.000 0.272 45 P C -0.273 177.020 177.300 -0.012 0.000 1.230 45 P CA -0.238 62.859 63.100 -0.005 0.000 0.788 45 P CB 1.174 32.878 31.700 0.006 0.000 0.949 46 D N 0.218 120.613 120.400 -0.008 0.000 2.234 46 D HA 0.090 4.730 4.640 0.000 0.000 0.205 46 D C 0.839 177.137 176.300 -0.003 0.000 0.962 46 D CA 1.137 55.135 54.000 -0.005 0.000 0.855 46 D CB 0.510 41.311 40.800 0.001 0.000 0.951 46 D HN 0.349 nan 8.370 nan 0.000 0.500 47 I N -0.776 119.789 120.570 -0.008 0.000 2.842 47 I HA 0.456 4.626 4.170 0.000 0.000 0.297 47 I C -2.096 174.029 176.117 0.013 0.000 1.380 47 I CA -0.787 60.513 61.300 -0.001 0.000 1.018 47 I CB 2.135 40.118 38.000 -0.029 0.000 1.311 47 I HN -0.190 nan 8.210 nan 0.000 0.439 48 A N 7.320 130.169 122.820 0.047 0.000 2.371 48 A HA 0.802 5.122 4.320 0.000 0.000 0.311 48 A C -1.370 176.227 177.584 0.020 0.000 1.068 48 A CA -0.537 51.544 52.037 0.074 0.000 0.744 48 A CB 1.324 20.453 19.000 0.215 0.000 1.239 48 A HN 0.450 nan 8.150 nan 0.000 0.435 49 I N 2.905 123.466 120.570 -0.015 0.000 2.330 49 I HA 0.406 4.576 4.170 0.000 0.000 0.289 49 I C -0.491 175.582 176.117 -0.074 0.000 1.001 49 I CA -0.585 60.675 61.300 -0.068 0.000 1.193 49 I CB 0.839 38.780 38.000 -0.097 0.000 1.345 49 I HN 0.265 nan 8.210 nan 0.000 0.461 50 V N 5.288 125.136 119.914 -0.109 0.000 2.487 50 V HA 0.312 4.432 4.120 0.000 0.000 0.298 50 V C -0.209 175.779 176.094 -0.176 0.000 1.028 50 V CA -0.730 61.489 62.300 -0.135 0.000 0.860 50 V CB 2.361 34.089 31.823 -0.158 0.000 0.991 50 V HN 0.664 nan 8.190 nan 0.000 0.427 51 D N 2.782 123.088 120.400 -0.156 0.000 2.264 51 D HA 0.392 5.032 4.640 0.000 0.000 0.249 51 D C 0.755 176.963 176.300 -0.153 0.000 1.070 51 D CA -0.153 53.753 54.000 -0.157 0.000 0.912 51 D CB 1.609 42.338 40.800 -0.118 0.000 1.193 51 D HN 0.364 nan 8.370 nan 0.000 0.427 52 L N 1.851 122.984 121.223 -0.150 0.000 2.168 52 L HA 0.256 4.596 4.340 0.000 0.000 0.203 52 L C 1.549 178.366 176.870 -0.089 0.000 1.078 52 L CA 0.300 55.067 54.840 -0.122 0.000 0.780 52 L CB -0.244 41.750 42.059 -0.108 0.000 0.939 52 L HN 0.455 nan 8.230 nan 0.000 0.451 53 G N 1.757 110.512 108.800 -0.075 0.000 2.444 53 G HA2 0.499 4.460 3.960 0.000 0.000 0.303 53 G HA3 0.499 4.460 3.960 0.000 0.000 0.303 53 G C -0.585 174.280 174.900 -0.057 0.000 1.032 53 G CA -0.191 44.875 45.100 -0.056 0.000 1.137 53 G HN -0.010 nan 8.290 nan 0.000 0.430 54 L N 3.745 124.934 121.223 -0.056 0.000 2.341 54 L HA 0.429 4.769 4.340 0.000 0.000 0.267 54 L C -0.993 175.854 176.870 -0.039 0.000 1.009 54 L CA -2.220 52.590 54.840 -0.051 0.000 0.819 54 L CB 2.738 44.761 42.059 -0.060 0.000 1.323 54 L HN 0.280 nan 8.230 nan 0.000 0.425 55 P HA -0.169 nan 4.420 nan 0.000 0.216 55 P C -0.135 177.151 177.300 -0.023 0.000 1.154 55 P CA 1.573 64.658 63.100 -0.025 0.000 0.865 55 P CB 0.536 32.224 31.700 -0.020 0.000 0.789 56 D N -1.388 118.998 120.400 -0.024 0.000 3.168 56 D HA 0.067 4.707 4.640 0.000 0.000 0.219 56 D C 0.333 176.615 176.300 -0.030 0.000 1.310 56 D CA -0.440 53.547 54.000 -0.022 0.000 1.348 56 D CB -0.438 40.353 40.800 -0.015 0.000 0.925 56 D HN 0.031 nan 8.370 nan 0.000 0.185 57 E N 1.427 121.608 120.200 -0.033 0.000 2.384 57 E HA 0.072 4.422 4.350 0.000 0.000 0.266 57 E C -0.928 175.632 176.600 -0.067 0.000 1.012 57 E CA -0.560 55.812 56.400 -0.047 0.000 0.901 57 E CB 0.517 30.187 29.700 -0.049 0.000 0.967 57 E HN 0.200 nan 8.360 nan 0.000 0.435 58 D N 3.054 123.412 120.400 -0.070 0.000 2.329 58 D HA 0.112 4.752 4.640 0.000 0.000 0.246 58 D C 1.139 177.367 176.300 -0.119 0.000 1.111 58 D CA -0.166 53.784 54.000 -0.082 0.000 0.941 58 D CB 0.952 41.714 40.800 -0.064 0.000 1.169 58 D HN 0.506 nan 8.370 nan 0.000 0.441 59 G N 0.135 108.856 108.800 -0.131 0.000 2.469 59 G HA2 -0.279 3.681 3.960 0.000 0.000 0.220 59 G HA3 -0.279 3.681 3.960 0.000 0.000 0.220 59 G C 1.246 176.040 174.900 -0.177 0.000 1.136 59 G CA 1.027 46.019 45.100 -0.179 0.000 0.759 59 G HN 0.470 nan 8.290 nan 0.000 0.562 60 L N 1.041 122.195 121.223 -0.115 0.000 2.046 60 L HA 0.014 4.354 4.340 0.000 0.000 0.208 60 L C 2.877 179.687 176.870 -0.100 0.000 1.077 60 L CA 2.562 57.352 54.840 -0.085 0.000 0.747 60 L CB -0.899 41.134 42.059 -0.044 0.000 0.896 60 L HN 0.233 nan 8.230 nan 0.000 0.432 61 S N -0.959 114.680 115.700 -0.102 0.000 2.368 61 S HA -0.197 4.273 4.470 0.000 0.000 0.225 61 S C 2.128 176.638 174.600 -0.150 0.000 1.030 61 S CA 1.552 59.695 58.200 -0.095 0.000 0.999 61 S CB -0.548 62.607 63.200 -0.075 0.000 0.844 61 S HN 0.540 nan 8.310 nan 0.000 0.459 62 L N 0.766 121.841 121.223 -0.248 0.000 2.017 62 L HA -0.039 4.301 4.340 0.000 0.000 0.208 62 L C 2.198 178.722 176.870 -0.576 0.000 1.073 62 L CA 1.698 56.255 54.840 -0.472 0.000 0.745 62 L CB -0.372 41.317 42.059 -0.616 0.000 0.894 62 L HN 0.390 nan 8.230 nan 0.000 0.432 63 I N -0.365 119.970 120.570 -0.390 0.000 2.179 63 I HA -0.317 3.853 4.170 0.000 0.000 0.242 63 I C 2.754 178.841 176.117 -0.051 0.000 1.088 63 I CA 1.374 62.547 61.300 -0.212 0.000 1.357 63 I CB -0.343 37.584 38.000 -0.122 0.000 1.051 63 I HN 0.247 nan 8.210 nan 0.000 0.409 64 R N 0.229 120.698 120.500 -0.051 0.000 2.091 64 R HA -0.197 4.143 4.340 0.000 0.000 0.238 64 R C 2.466 178.792 176.300 0.044 0.000 1.136 64 R CA 1.536 57.638 56.100 0.004 0.000 0.959 64 R CB -0.366 29.929 30.300 -0.009 0.000 0.856 64 R HN 0.283 nan 8.270 nan 0.000 0.437 65 R N -0.021 120.497 120.500 0.030 0.000 2.070 65 R HA -0.180 4.160 4.340 0.000 0.000 0.233 65 R C 1.790 178.240 176.300 0.251 0.000 1.137 65 R CA 1.746 57.910 56.100 0.106 0.000 0.945 65 R CB -0.204 30.147 30.300 0.085 0.000 0.845 65 R HN 0.217 nan 8.270 nan 0.000 0.430 66 W N 1.096 122.399 121.300 0.006 0.000 2.335 66 W HA -0.119 4.541 4.660 0.000 0.000 0.311 66 W C 2.255 178.777 176.519 0.005 0.000 1.213 66 W CA 0.689 58.037 57.345 0.006 0.000 1.274 66 W CB -0.704 28.760 29.460 0.007 0.000 1.148 66 W HN 0.115 nan 8.180 nan 0.000 0.498 67 R N 0.426 121.074 120.500 0.247 0.000 2.096 67 R HA -0.116 4.224 4.340 0.000 0.000 0.235 67 R C 2.161 178.519 176.300 0.096 0.000 1.127 67 R CA 1.742 57.926 56.100 0.139 0.000 0.968 67 R CB -1.788 28.574 30.300 0.102 0.000 0.861 67 R HN 0.343 nan 8.270 nan 0.000 0.440 68 S N 0.547 116.305 115.700 0.096 0.000 2.474 68 S HA -0.005 4.465 4.470 0.000 0.000 0.235 68 S C 1.141 175.776 174.600 0.059 0.000 0.997 68 S CA 0.666 58.906 58.200 0.066 0.000 0.949 68 S CB -0.069 63.166 63.200 0.060 0.000 0.766 68 S HN 0.201 nan 8.310 nan 0.000 0.517 69 N N 1.357 120.101 118.700 0.073 0.000 2.273 69 N HA 0.121 4.861 4.740 0.000 0.000 0.231 69 N C -0.315 175.205 175.510 0.016 0.000 1.134 69 N CA 0.617 53.692 53.050 0.042 0.000 0.856 69 N CB 0.352 38.866 38.487 0.045 0.000 1.068 69 N HN 0.492 nan 8.380 nan 0.000 0.510 70 D N -0.718 119.697 120.400 0.026 0.000 3.077 70 D HA -0.163 4.477 4.640 0.000 0.000 0.212 70 D C -0.929 175.369 176.300 -0.004 0.000 1.125 70 D CA 0.406 54.413 54.000 0.011 0.000 0.970 70 D CB -1.118 39.680 40.800 -0.003 0.000 1.110 70 D HN -0.062 nan 8.370 nan 0.000 0.419 71 V N 1.583 121.497 119.914 0.000 0.000 2.387 71 V HA 0.282 4.402 4.120 0.000 0.000 0.260 71 V C 1.523 177.635 176.094 0.030 0.000 1.054 71 V CA 0.769 63.045 62.300 -0.039 0.000 0.967 71 V CB 1.102 32.849 31.823 -0.127 0.000 1.036 71 V HN 0.412 nan 8.190 nan 0.000 0.481 72 S N 4.237 119.944 115.700 0.012 0.000 2.554 72 S HA 0.246 4.716 4.470 0.000 0.000 0.226 72 S C 0.310 174.931 174.600 0.034 0.000 0.980 72 S CA -0.569 57.651 58.200 0.033 0.000 0.939 72 S CB -0.416 62.796 63.200 0.020 0.000 0.832 72 S HN 0.598 nan 8.310 nan 0.000 0.486 73 L N -0.543 120.696 121.223 0.027 0.000 2.483 73 L HA 0.537 4.877 4.340 0.000 0.000 0.275 73 L C -2.973 173.930 176.870 0.055 0.000 1.220 73 L CA -1.520 53.337 54.840 0.029 0.000 0.833 73 L CB -1.138 40.928 42.059 0.011 0.000 1.102 73 L HN -0.189 nan 8.230 nan 0.000 0.490 74 P HA 0.262 nan 4.420 nan 0.000 0.268 74 P C -0.799 176.534 177.300 0.054 0.000 1.204 74 P CA 0.516 63.641 63.100 0.042 0.000 0.768 74 P CB 0.456 32.171 31.700 0.025 0.000 0.842 75 I N 3.627 124.230 120.570 0.056 0.000 2.447 75 I HA 0.359 4.530 4.170 0.000 0.000 0.287 75 I C -0.310 175.816 176.117 0.015 0.000 1.023 75 I CA -0.803 60.528 61.300 0.051 0.000 1.083 75 I CB 1.729 39.774 38.000 0.074 0.000 1.245 75 I HN 0.172 nan 8.210 nan 0.000 0.434 76 L N 7.738 128.952 121.223 -0.015 0.000 2.305 76 L HA 0.587 4.927 4.340 0.000 0.000 0.284 76 L C -0.921 175.888 176.870 -0.102 0.000 1.013 76 L CA -0.577 54.238 54.840 -0.042 0.000 0.819 76 L CB 1.502 43.532 42.059 -0.047 0.000 1.227 76 L HN 0.299 nan 8.230 nan 0.000 0.417 77 V N 5.827 125.652 119.914 -0.147 0.000 2.509 77 V HA 0.318 4.438 4.120 0.000 0.000 0.284 77 V C -0.260 175.616 176.094 -0.363 0.000 1.047 77 V CA -0.444 61.683 62.300 -0.287 0.000 0.952 77 V CB 1.531 33.101 31.823 -0.422 0.000 0.988 77 V HN 0.571 nan 8.190 nan 0.000 0.469 78 L N 5.480 126.497 121.223 -0.344 0.000 2.377 78 L HA 0.768 5.108 4.340 0.000 0.000 0.270 78 L C -0.398 176.295 176.870 -0.294 0.000 0.991 78 L CA 0.536 55.175 54.840 -0.335 0.000 0.851 78 L CB 1.663 43.494 42.059 -0.379 0.000 1.218 78 L HN 0.811 nan 8.230 nan 0.000 0.420 79 T N 2.282 116.673 114.554 -0.271 0.000 2.843 79 T HA 0.677 5.027 4.350 0.000 0.000 0.302 79 T C 0.623 175.296 174.700 -0.046 0.000 1.232 79 T CA 0.158 62.152 62.100 -0.176 0.000 1.009 79 T CB 1.686 70.399 68.868 -0.258 0.000 1.254 79 T HN 0.618 nan 8.240 nan 0.000 0.504 80 A N 2.004 124.817 122.820 -0.012 0.000 2.169 80 A HA 0.267 4.587 4.320 0.000 0.000 0.212 80 A C 1.121 178.736 177.584 0.053 0.000 1.153 80 A CA 0.229 52.285 52.037 0.031 0.000 0.756 80 A CB -0.187 18.825 19.000 0.019 0.000 0.813 80 A HN 0.666 nan 8.150 nan 0.000 0.471 81 R N 0.984 121.521 120.500 0.061 0.000 2.343 81 R HA 0.134 4.474 4.340 0.000 0.000 0.326 81 R C -0.250 176.163 176.300 0.187 0.000 1.055 81 R CA 0.137 56.299 56.100 0.103 0.000 0.961 81 R CB 0.282 30.650 30.300 0.114 0.000 0.978 81 R HN 0.544 nan 8.270 nan 0.000 0.443 82 E N 0.725 120.996 120.200 0.119 0.000 2.415 82 E HA -0.029 4.321 4.350 0.000 0.000 0.197 82 E C 0.317 176.953 176.600 0.060 0.000 1.007 82 E CA 0.006 56.478 56.400 0.119 0.000 0.890 82 E CB 0.504 30.260 29.700 0.094 0.000 0.891 82 E HN 0.544 nan 8.360 nan 0.000 0.496 83 S N 1.607 117.309 115.700 0.003 0.000 2.552 83 S HA -0.075 4.395 4.470 0.000 0.000 0.289 83 S C 1.130 175.658 174.600 -0.121 0.000 1.304 83 S CA -0.722 57.431 58.200 -0.078 0.000 1.063 83 S CB 0.257 63.350 63.200 -0.179 0.000 0.848 83 S HN 0.486 nan 8.310 nan 0.000 0.499 84 W N 2.834 124.080 121.300 -0.090 0.000 2.392 84 W HA -0.143 4.517 4.660 0.000 0.000 0.279 84 W C 0.996 177.434 176.519 -0.136 0.000 1.225 84 W CA 0.917 58.184 57.345 -0.130 0.000 1.233 84 W CB -1.109 28.300 29.460 -0.084 0.000 1.122 84 W HN 0.681 nan 8.180 nan 0.000 0.561 85 Q N 1.215 120.458 119.800 -0.929 0.000 2.119 85 Q HA -0.150 4.190 4.340 0.000 0.000 0.201 85 Q C 1.832 177.610 176.000 -0.370 0.000 0.972 85 Q CA 2.201 57.490 55.803 -0.856 0.000 0.847 85 Q CB -0.511 27.654 28.738 -0.955 0.000 0.903 85 Q HN 0.176 nan 8.270 nan 0.000 0.433 86 D N 0.328 120.553 120.400 -0.291 0.000 2.144 86 D HA -0.106 4.534 4.640 0.000 0.000 0.200 86 D C 1.500 177.680 176.300 -0.201 0.000 0.978 86 D CA 0.931 54.840 54.000 -0.152 0.000 0.833 86 D CB 0.034 40.809 40.800 -0.042 0.000 0.961 86 D HN 0.247 nan 8.370 nan 0.000 0.470 87 K N 0.491 120.614 120.400 -0.461 0.000 2.063 87 K HA -0.086 4.234 4.320 0.000 0.000 0.208 87 K C 2.221 178.678 176.600 -0.238 0.000 1.048 87 K CA 0.670 56.503 56.287 -0.756 0.000 0.928 87 K CB -0.123 31.961 32.500 -0.693 0.000 0.713 87 K HN -0.014 nan 8.250 nan 0.000 0.442 88 V N 1.655 121.510 119.914 -0.099 0.000 2.295 88 V HA -0.253 3.867 4.120 0.000 0.000 0.246 88 V C 2.370 178.460 176.094 -0.007 0.000 1.049 88 V CA 1.949 64.251 62.300 0.003 0.000 1.024 88 V CB -0.394 31.483 31.823 0.090 0.000 0.648 88 V HN 0.413 nan 8.190 nan 0.000 0.447 89 E N -0.052 120.126 120.200 -0.036 0.000 2.072 89 E HA -0.181 4.169 4.350 0.000 0.000 0.191 89 E C 2.162 178.774 176.600 0.019 0.000 0.985 89 E CA 1.605 57.995 56.400 -0.016 0.000 0.801 89 E CB 0.005 29.681 29.700 -0.039 0.000 0.750 89 E HN 0.408 nan 8.360 nan 0.000 0.452 90 V N 1.179 121.126 119.914 0.055 0.000 2.358 90 V HA -0.229 3.891 4.120 0.000 0.000 0.246 90 V C 2.412 178.569 176.094 0.105 0.000 1.047 90 V CA 1.331 63.699 62.300 0.113 0.000 1.035 90 V CB -0.371 31.623 31.823 0.284 0.000 0.658 90 V HN 0.330 nan 8.190 nan 0.000 0.452 91 L N -0.235 121.047 121.223 0.099 0.000 2.056 91 L HA -0.126 4.214 4.340 0.000 0.000 0.207 91 L C 2.578 179.481 176.870 0.055 0.000 1.078 91 L CA 1.546 56.435 54.840 0.083 0.000 0.749 91 L CB -0.566 41.532 42.059 0.065 0.000 0.901 91 L HN 0.290 nan 8.230 nan 0.000 0.433 92 S N -0.018 115.707 115.700 0.042 0.000 2.423 92 S HA -0.103 4.367 4.470 0.000 0.000 0.231 92 S C 2.049 176.668 174.600 0.032 0.000 1.014 92 S CA 1.029 59.249 58.200 0.033 0.000 0.965 92 S CB -0.202 63.014 63.200 0.026 0.000 0.785 92 S HN 0.483 nan 8.310 nan 0.000 0.495 93 A N 0.371 123.210 122.820 0.032 0.000 2.167 93 A HA 0.447 4.767 4.320 0.000 0.000 0.214 93 A C 1.709 179.314 177.584 0.035 0.000 1.151 93 A CA 1.165 53.219 52.037 0.027 0.000 0.735 93 A CB -0.425 18.586 19.000 0.018 0.000 0.802 93 A HN 0.755 nan 8.150 nan 0.000 0.467 94 G N -2.826 106.000 108.800 0.044 0.000 2.425 94 G HA2 0.262 4.222 3.960 0.000 0.000 0.177 94 G HA3 0.262 4.222 3.960 0.000 0.000 0.177 94 G C 0.370 175.304 174.900 0.057 0.000 0.999 94 G CA 0.012 45.143 45.100 0.051 0.000 0.723 94 G HN 1.296 nan 8.290 nan 0.000 0.491 95 A N 0.423 123.278 122.820 0.057 0.000 2.445 95 A HA 0.553 4.873 4.320 0.000 0.000 0.242 95 A C 0.969 178.592 177.584 0.066 0.000 1.075 95 A CA 0.858 52.932 52.037 0.060 0.000 0.777 95 A CB 0.316 19.363 19.000 0.079 0.000 1.013 95 A HN 0.177 nan 8.150 nan 0.000 0.493 96 D N -0.595 119.839 120.400 0.057 0.000 2.355 96 D HA 0.072 4.712 4.640 0.000 0.000 0.206 96 D C -0.391 175.945 176.300 0.061 0.000 1.010 96 D CA 0.815 54.847 54.000 0.053 0.000 0.875 96 D CB 0.511 41.336 40.800 0.042 0.000 0.966 96 D HN 0.617 nan 8.370 nan 0.000 0.512 97 D N -1.336 119.106 120.400 0.071 0.000 2.622 97 D HA 0.194 4.834 4.640 0.000 0.000 0.255 97 D C -1.937 174.448 176.300 0.141 0.000 1.246 97 D CA -0.597 53.458 54.000 0.092 0.000 0.795 97 D CB 1.744 42.578 40.800 0.056 0.000 1.369 97 D HN -0.225 nan 8.370 nan 0.000 0.425 98 Y N 1.281 121.584 120.300 0.004 0.000 2.330 98 Y HA 0.510 5.061 4.550 0.000 0.000 0.324 98 Y C -1.737 174.167 175.900 0.006 0.000 1.093 98 Y CA -0.511 57.588 58.100 -0.001 0.000 1.103 98 Y CB 1.228 39.695 38.460 0.011 0.000 1.183 98 Y HN 0.150 nan 8.280 nan 0.000 0.433 99 V N 5.031 124.997 119.914 0.087 0.000 2.604 99 V HA 0.562 4.682 4.120 0.000 0.000 0.305 99 V C -0.180 175.954 176.094 0.066 0.000 1.043 99 V CA -0.632 61.728 62.300 0.100 0.000 0.888 99 V CB 2.154 33.978 31.823 0.002 0.000 0.995 99 V HN 0.828 nan 8.190 nan 0.000 0.429 100 T N 1.640 116.292 114.554 0.163 0.000 2.928 100 T HA 0.605 4.955 4.350 0.000 0.000 0.284 100 T C -0.453 174.341 174.700 0.155 0.000 1.008 100 T CA -0.885 61.306 62.100 0.152 0.000 1.057 100 T CB 1.311 70.291 68.868 0.186 0.000 1.018 100 T HN 0.548 nan 8.240 nan 0.000 0.493 101 K N 2.289 122.775 120.400 0.144 0.000 2.130 101 K HA 0.470 4.790 4.320 0.000 0.000 0.268 101 K C -2.213 174.455 176.600 0.112 0.000 0.983 101 K CA -1.986 54.431 56.287 0.216 0.000 0.893 101 K CB 0.857 33.471 32.500 0.191 0.000 1.066 101 K HN 0.551 nan 8.250 nan 0.000 0.450 102 P HA 0.088 nan 4.420 nan 0.000 0.272 102 P C -1.021 176.279 177.300 0.001 0.000 1.223 102 P CA -0.152 62.938 63.100 -0.017 0.000 0.784 102 P CB 0.378 32.003 31.700 -0.124 0.000 0.923 103 F N -1.329 118.532 119.950 -0.148 0.000 2.664 103 F HA 0.569 5.096 4.527 0.000 0.000 0.329 103 F C -0.466 175.156 175.800 -0.296 0.000 1.090 103 F CA -1.205 56.698 58.000 -0.162 0.000 0.978 103 F CB 0.940 39.913 39.000 -0.046 0.000 1.378 103 F HN 0.215 nan 8.300 nan 0.000 0.495 104 H N 2.131 121.297 119.070 0.159 0.000 2.551 104 H HA 0.313 4.869 4.556 0.000 0.000 0.321 104 H C 0.815 176.297 175.328 0.255 0.000 1.028 104 H CA -0.440 55.650 56.048 0.069 0.000 1.215 104 H CB 2.301 32.100 29.762 0.062 0.000 1.414 104 H HN 0.811 nan 8.280 nan 0.000 0.480 105 I N 3.278 124.027 120.570 0.298 0.000 2.315 105 I HA -0.268 3.902 4.170 0.000 0.000 0.251 105 I C 1.584 177.835 176.117 0.224 0.000 1.125 105 I CA 1.570 63.076 61.300 0.343 0.000 1.392 105 I CB 0.014 38.153 38.000 0.232 0.000 1.065 105 I HN 0.553 nan 8.210 nan 0.000 0.424 106 E N 0.140 120.450 120.200 0.182 0.000 2.110 106 E HA -0.263 4.087 4.350 0.000 0.000 0.193 106 E C 2.151 178.823 176.600 0.119 0.000 0.988 106 E CA 1.523 57.997 56.400 0.122 0.000 0.804 106 E CB -0.297 29.453 29.700 0.082 0.000 0.745 106 E HN 0.661 nan 8.360 nan 0.000 0.458 107 E N 0.462 120.760 120.200 0.163 0.000 2.076 107 E HA -0.065 4.285 4.350 0.000 0.000 0.190 107 E C 0.544 177.211 176.600 0.112 0.000 0.979 107 E CA 0.245 56.726 56.400 0.134 0.000 0.807 107 E CB 0.344 30.147 29.700 0.171 0.000 0.761 107 E HN -0.020 nan 8.360 nan 0.000 0.454 114 A N 1.389 124.224 122.820 0.025 0.000 1.877 114 A HA -0.001 4.320 4.320 0.000 0.000 0.216 114 A C 1.220 178.816 177.584 0.021 0.000 1.186 114 A CA 0.860 52.911 52.037 0.023 0.000 0.620 114 A CB -0.577 18.438 19.000 0.024 0.000 0.822 114 A HN 0.226 nan 8.150 nan 0.000 0.443 118 R N 0.973 121.484 120.500 0.018 0.000 2.093 118 R HA 0.097 4.437 4.340 0.000 0.000 0.224 118 R C 1.699 178.008 176.300 0.015 0.000 1.101 118 R CA 1.733 57.843 56.100 0.016 0.000 0.979 118 R CB -0.299 30.011 30.300 0.017 0.000 0.877 118 R HN 0.304 nan 8.270 nan 0.000 0.441 119 N N -0.152 118.557 118.700 0.016 0.000 2.272 119 N HA -0.133 4.607 4.740 0.000 0.000 0.185 119 N C 0.348 175.866 175.510 0.014 0.000 1.014 119 N CA 1.461 54.520 53.050 0.015 0.000 0.870 119 N CB 0.116 38.612 38.487 0.015 0.000 0.975 119 N HN 0.261 nan 8.380 nan 0.000 0.433 120 S N -0.443 115.266 115.700 0.015 0.000 2.855 120 S HA 0.078 4.548 4.470 0.000 0.000 0.249 120 S C 0.242 174.850 174.600 0.013 0.000 1.033 120 S CA -0.920 57.289 58.200 0.014 0.000 1.038 120 S CB 0.112 63.322 63.200 0.017 0.000 0.960 120 S HN 0.360 nan 8.310 nan 0.000 0.548 121 Q N 0.000 119.807 119.800 0.012 0.000 2.315 121 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 121 Q CA 0.000 55.810 55.803 0.011 0.000 1.022 121 Q CB 0.000 28.745 28.738 0.011 0.000 1.108 121 Q HN 0.000 nan 8.270 nan 0.000 0.481