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 3c4r_1_D DATA FIRST_RESID 2 DATA SEQUENCE KIKHEHIRXA XNAWAHPDGE KVPAAEITRA YFELGXTFPE LYDDSHPEAL DATA SEQUENCE ARNTQKIFRW VEKDTPDAVE KIQALLPAIE KSXPPLLVAR XRSHSSAYFR DATA SEQUENCE ELVETRERLV RDADDFVAVA IAGFNQ 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.676 176.600 0.127 0.000 0.988 2 K CA 0.000 56.340 56.287 0.088 0.000 0.838 2 K CB 0.000 32.544 32.500 0.073 0.000 1.064 3 I N 3.706 124.348 120.570 0.121 0.000 2.436 3 I HA 0.122 4.290 4.170 -0.004 0.000 0.289 3 I C -0.107 176.096 176.117 0.143 0.000 1.083 3 I CA -0.227 61.180 61.300 0.177 0.000 1.372 3 I CB 0.568 38.638 38.000 0.116 0.000 1.408 3 I HN 0.310 nan 8.210 nan 0.000 0.516 4 K N 4.482 124.972 120.400 0.151 0.000 2.237 4 K HA 0.022 4.339 4.320 -0.004 0.000 0.270 4 K C 0.994 177.516 176.600 -0.130 0.000 1.015 4 K CA -0.337 55.869 56.287 -0.134 0.000 0.949 4 K CB 0.899 33.082 32.500 -0.529 0.000 0.976 4 K HN 0.457 nan 8.250 nan 0.000 0.472 5 H N 2.792 121.774 119.070 -0.146 0.000 2.390 5 H HA -0.173 4.381 4.556 -0.004 0.000 0.298 5 H C 1.373 176.633 175.328 -0.113 0.000 1.106 5 H CA 2.353 58.343 56.048 -0.096 0.000 1.297 5 H CB 0.434 30.153 29.762 -0.072 0.000 1.375 5 H HN 0.634 nan 8.280 nan 0.000 0.509 6 E N -0.436 119.633 120.200 -0.219 0.000 2.208 6 E HA -0.169 4.178 4.350 -0.004 0.000 0.193 6 E C 1.709 178.189 176.600 -0.200 0.000 0.988 6 E CA 0.957 57.214 56.400 -0.240 0.000 0.828 6 E CB -0.403 29.179 29.700 -0.197 0.000 0.763 6 E HN 0.713 nan 8.360 nan 0.000 0.478 7 H N 1.090 120.076 119.070 -0.139 0.000 2.363 7 H HA 0.108 4.661 4.556 -0.005 0.000 0.301 7 H C 2.393 177.675 175.328 -0.077 0.000 1.074 7 H CA 0.808 56.768 56.048 -0.147 0.000 1.354 7 H CB -0.259 29.454 29.762 -0.083 0.000 1.397 7 H HN 0.154 nan 8.280 nan 0.000 0.516 8 I N 0.740 121.320 120.570 0.017 0.000 2.226 8 I HA -0.193 3.974 4.170 -0.004 0.000 0.245 8 I C 1.888 177.967 176.117 -0.063 0.000 1.100 8 I CA 0.666 61.950 61.300 -0.027 0.000 1.374 8 I CB -0.143 37.818 38.000 -0.066 0.000 1.057 8 I HN 0.051 nan 8.210 nan 0.000 0.413 14 A N 0.475 123.422 122.820 0.211 0.000 1.930 14 A HA -0.106 4.212 4.320 -0.004 0.000 0.217 14 A C 1.866 179.622 177.584 0.287 0.000 1.175 14 A CA 1.473 53.618 52.037 0.180 0.000 0.627 14 A CB -0.700 18.364 19.000 0.107 0.000 0.815 14 A HN 0.439 nan 8.150 nan 0.000 0.443 15 W N 0.828 122.189 121.300 0.103 0.000 2.379 15 W HA -0.036 4.621 4.660 -0.004 0.000 0.307 15 W C 2.405 178.994 176.519 0.117 0.000 1.200 15 W CA 1.368 58.774 57.345 0.101 0.000 1.297 15 W CB -0.699 28.821 29.460 0.101 0.000 1.140 15 W HN 0.356 nan 8.180 nan 0.000 0.507 16 A N -0.840 122.147 122.820 0.278 0.000 2.015 16 A HA -0.232 4.086 4.320 -0.004 0.000 0.219 16 A C 2.081 179.684 177.584 0.031 0.000 1.163 16 A CA 1.687 53.743 52.037 0.032 0.000 0.646 16 A CB -1.335 17.626 19.000 -0.065 0.000 0.806 16 A HN 0.515 nan 8.150 nan 0.000 0.448 17 H N 1.147 120.244 119.070 0.044 0.000 2.289 17 H HA -0.114 4.439 4.556 -0.005 0.000 0.296 17 H C -0.251 175.086 175.328 0.015 0.000 1.091 17 H CA 2.430 58.491 56.048 0.021 0.000 1.274 17 H CB -0.905 28.884 29.762 0.046 0.000 1.364 17 H HN 0.400 nan 8.280 nan 0.000 0.490 18 P HA -0.110 nan 4.420 nan 0.000 0.213 18 P C 0.449 177.750 177.300 0.001 0.000 1.170 18 P CA 1.615 64.780 63.100 0.108 0.000 0.898 18 P CB 0.078 31.865 31.700 0.145 0.000 0.787 19 D N -1.363 119.030 120.400 -0.012 0.000 2.513 19 D HA 0.375 5.012 4.640 -0.004 0.000 0.222 19 D C 0.776 177.012 176.300 -0.107 0.000 1.210 19 D CA 0.548 54.517 54.000 -0.053 0.000 0.825 19 D CB 0.801 41.587 40.800 -0.025 0.000 1.037 19 D HN 0.302 nan 8.370 nan 0.000 0.506 20 G N 0.941 109.654 108.800 -0.146 0.000 2.662 20 G HA2 -0.208 3.750 3.960 -0.004 0.000 0.686 20 G HA3 -0.208 3.750 3.960 -0.004 0.000 0.686 20 G C 0.465 175.196 174.900 -0.280 0.000 1.271 20 G CA -0.684 44.289 45.100 -0.212 0.000 0.816 20 G HN 0.085 nan 8.290 nan 0.000 0.608 21 E N -0.052 119.887 120.200 -0.435 0.000 2.333 21 E HA -0.075 4.273 4.350 -0.004 0.000 0.198 21 E C 2.334 178.715 176.600 -0.365 0.000 1.007 21 E CA 1.181 57.170 56.400 -0.684 0.000 0.845 21 E CB 0.036 28.935 29.700 -1.335 0.000 0.766 21 E HN 0.522 nan 8.360 nan 0.000 0.507 22 K N 0.278 120.520 120.400 -0.263 0.000 2.148 22 K HA -0.088 4.230 4.320 -0.004 0.000 0.204 22 K C 2.001 178.503 176.600 -0.163 0.000 1.050 22 K CA 0.692 56.877 56.287 -0.171 0.000 0.942 22 K CB 0.187 32.605 32.500 -0.136 0.000 0.724 22 K HN -0.005 nan 8.250 nan 0.000 0.446 23 V N 1.254 121.048 119.914 -0.199 0.000 2.270 23 V HA -0.161 3.956 4.120 -0.004 0.000 0.245 23 V C -1.074 174.799 176.094 -0.369 0.000 1.043 23 V CA 1.660 63.841 62.300 -0.198 0.000 1.014 23 V CB -1.202 30.531 31.823 -0.151 0.000 0.645 23 V HN 0.181 nan 8.190 nan 0.000 0.447 24 P HA -0.150 nan 4.420 nan 0.000 0.216 24 P C 1.685 178.656 177.300 -0.549 0.000 1.150 24 P CA 2.032 64.384 63.100 -1.247 0.000 0.837 24 P CB -0.126 30.935 31.700 -1.066 0.000 0.786 25 A N 0.011 122.700 122.820 -0.217 0.000 1.873 25 A HA -0.081 4.236 4.320 -0.004 0.000 0.215 25 A C 2.333 179.858 177.584 -0.098 0.000 1.186 25 A CA 2.053 54.029 52.037 -0.102 0.000 0.616 25 A CB -1.621 17.364 19.000 -0.024 0.000 0.823 25 A HN 0.179 nan 8.150 nan 0.000 0.442 26 A N -0.592 122.178 122.820 -0.083 0.000 1.902 26 A HA -0.150 4.167 4.320 -0.004 0.000 0.217 26 A C 1.947 179.537 177.584 0.011 0.000 1.181 26 A CA 2.135 54.159 52.037 -0.022 0.000 0.623 26 A CB -0.487 18.506 19.000 -0.012 0.000 0.818 26 A HN 0.482 nan 8.150 nan 0.000 0.443 27 E N 0.035 120.229 120.200 -0.010 0.000 2.051 27 E HA -0.119 4.229 4.350 -0.004 0.000 0.192 27 E C 1.732 178.407 176.600 0.125 0.000 0.991 27 E CA 1.331 57.791 56.400 0.099 0.000 0.799 27 E CB -0.329 29.495 29.700 0.205 0.000 0.748 27 E HN 0.677 nan 8.360 nan 0.000 0.449 28 I N 0.075 120.680 120.570 0.059 0.000 2.493 28 I HA -0.216 3.952 4.170 -0.004 0.000 0.254 28 I C 1.959 178.099 176.117 0.038 0.000 1.160 28 I CA 1.043 62.390 61.300 0.077 0.000 1.445 28 I CB -0.277 37.730 38.000 0.011 0.000 1.086 28 I HN 0.099 nan 8.210 nan 0.000 0.433 29 T N 0.423 114.969 114.554 -0.014 0.000 2.639 29 T HA -0.202 4.146 4.350 -0.004 0.000 0.261 29 T C 1.978 176.716 174.700 0.063 0.000 1.053 29 T CA 1.386 63.444 62.100 -0.070 0.000 1.158 29 T CB -0.342 68.515 68.868 -0.020 0.000 0.863 29 T HN 0.292 nan 8.240 nan 0.000 0.413 30 R N 1.346 121.933 120.500 0.143 0.000 2.119 30 R HA -0.175 4.163 4.340 -0.004 0.000 0.246 30 R C 2.447 178.854 176.300 0.178 0.000 1.146 30 R CA 1.832 58.050 56.100 0.197 0.000 0.962 30 R CB -0.565 29.826 30.300 0.152 0.000 0.863 30 R HN 0.383 nan 8.270 nan 0.000 0.442 31 A N -0.312 122.593 122.820 0.142 0.000 1.930 31 A HA -0.186 4.132 4.320 -0.004 0.000 0.217 31 A C 2.021 179.669 177.584 0.107 0.000 1.175 31 A CA 1.232 53.342 52.037 0.121 0.000 0.627 31 A CB -0.847 18.225 19.000 0.120 0.000 0.815 31 A HN 0.651 nan 8.150 nan 0.000 0.443 32 Y N -0.465 119.800 120.300 -0.059 0.000 2.128 32 Y HA -0.209 4.338 4.550 -0.004 0.000 0.284 32 Y C 1.685 177.529 175.900 -0.093 0.000 1.154 32 Y CA 1.951 59.956 58.100 -0.159 0.000 1.149 32 Y CB -0.386 37.847 38.460 -0.378 0.000 0.976 32 Y HN 0.301 nan 8.280 nan 0.000 0.505 33 F N -0.169 119.875 119.950 0.157 0.000 2.811 33 F HA 0.031 4.555 4.527 -0.004 0.000 0.301 33 F C 2.135 177.943 175.800 0.013 0.000 1.151 33 F CA 0.413 58.451 58.000 0.065 0.000 1.412 33 F CB 0.086 39.180 39.000 0.157 0.000 1.113 33 F HN 0.172 nan 8.300 nan 0.000 0.579 34 E N 0.345 120.643 120.200 0.164 0.000 2.251 34 E HA 0.056 4.404 4.350 -0.004 0.000 0.194 34 E C 1.793 178.421 176.600 0.047 0.000 0.964 34 E CA 0.218 56.680 56.400 0.104 0.000 0.868 34 E CB 0.239 29.996 29.700 0.095 0.000 0.828 34 E HN 0.387 nan 8.360 nan 0.000 0.481 35 L N 0.682 121.907 121.223 0.005 0.000 2.612 35 L HA 0.262 4.599 4.340 -0.004 0.000 0.230 35 L C 1.043 177.877 176.870 -0.060 0.000 1.140 35 L CA -0.018 54.806 54.840 -0.028 0.000 0.896 35 L CB -0.377 41.655 42.059 -0.044 0.000 1.065 35 L HN 0.155 nan 8.230 nan 0.000 0.447 39 F N 4.276 124.315 119.950 0.148 0.000 2.547 39 F HA 0.772 5.296 4.527 -0.004 0.000 0.316 39 F C -2.659 173.227 175.800 0.143 0.000 1.121 39 F CA -1.932 56.143 58.000 0.124 0.000 0.911 39 F CB 2.077 41.099 39.000 0.036 0.000 1.179 39 F HN -0.127 nan 8.300 nan 0.000 0.443 40 P HA 0.152 nan 4.420 nan 0.000 0.277 40 P C -1.218 176.035 177.300 -0.077 0.000 1.276 40 P CA -0.307 62.275 63.100 -0.865 0.000 0.788 40 P CB 0.800 31.870 31.700 -1.050 0.000 1.114 41 E N -0.125 120.119 120.200 0.073 0.000 2.316 41 E HA 0.301 4.648 4.350 -0.004 0.000 0.275 41 E C -0.309 176.366 176.600 0.126 0.000 1.029 41 E CA -0.370 56.143 56.400 0.188 0.000 0.871 41 E CB 0.431 30.265 29.700 0.223 0.000 1.022 41 E HN 0.251 nan 8.360 nan 0.000 0.418 42 L N 2.393 123.633 121.223 0.028 0.000 2.256 42 L HA 0.453 4.791 4.340 -0.004 0.000 0.261 42 L C -0.835 176.262 176.870 0.379 0.000 1.022 42 L CA -0.858 53.949 54.840 -0.056 0.000 0.828 42 L CB 1.061 42.605 42.059 -0.858 0.000 1.374 42 L HN 0.539 nan 8.230 nan 0.000 0.436 43 Y N 0.239 120.566 120.300 0.045 0.000 2.330 43 Y HA 0.232 4.780 4.550 -0.004 0.000 0.336 43 Y C 0.368 176.507 175.900 0.399 0.000 1.036 43 Y CA -1.229 56.974 58.100 0.172 0.000 1.125 43 Y CB 0.984 39.435 38.460 -0.015 0.000 1.194 43 Y HN 0.525 nan 8.280 nan 0.000 0.469 44 D N 0.828 121.468 120.400 0.400 0.000 2.362 44 D HA -0.086 4.551 4.640 -0.004 0.000 0.238 44 D C 0.754 177.156 176.300 0.171 0.000 1.212 44 D CA 0.203 54.276 54.000 0.122 0.000 0.902 44 D CB 0.772 41.540 40.800 -0.053 0.000 1.180 44 D HN 0.577 nan 8.370 nan 0.000 0.445 45 D N 0.275 120.710 120.400 0.059 0.000 2.371 45 D HA -0.089 4.548 4.640 -0.004 0.000 0.234 45 D C 1.485 177.827 176.300 0.070 0.000 1.049 45 D CA 0.280 54.335 54.000 0.091 0.000 0.907 45 D CB -0.195 40.637 40.800 0.052 0.000 0.891 45 D HN 0.250 nan 8.370 nan 0.000 0.531 46 S N -0.735 115.001 115.700 0.060 0.000 2.380 46 S HA -0.161 4.306 4.470 -0.004 0.000 0.213 46 S C 0.983 175.625 174.600 0.070 0.000 1.037 46 S CA 0.372 58.590 58.200 0.031 0.000 1.034 46 S CB -0.504 62.698 63.200 0.003 0.000 1.022 46 S HN 0.365 nan 8.310 nan 0.000 0.418 47 H N 3.122 122.229 119.070 0.061 0.000 3.177 47 H HA -0.020 4.533 4.556 -0.004 0.000 0.313 47 H C -1.224 174.154 175.328 0.084 0.000 0.983 47 H CA 0.570 56.678 56.048 0.101 0.000 1.358 47 H CB 0.611 30.511 29.762 0.230 0.000 1.294 47 H HN 0.445 nan 8.280 nan 0.000 0.587 48 P HA -0.170 nan 4.420 nan 0.000 0.215 48 P C 0.292 177.660 177.300 0.113 0.000 1.157 48 P CA 1.475 64.634 63.100 0.099 0.000 0.868 48 P CB 0.263 32.003 31.700 0.066 0.000 0.788 49 E N -0.091 120.198 120.200 0.149 0.000 2.341 49 E HA 0.464 4.811 4.350 -0.004 0.000 0.279 49 E C 1.102 177.745 176.600 0.071 0.000 1.395 49 E CA -0.651 55.797 56.400 0.079 0.000 1.648 49 E CB -0.698 29.027 29.700 0.042 0.000 1.524 49 E HN 0.148 nan 8.360 nan 0.000 0.462 50 A N 1.427 124.318 122.820 0.119 0.000 1.835 50 A HA -0.139 4.179 4.320 -0.004 0.000 0.215 50 A C 1.799 179.398 177.584 0.024 0.000 1.199 50 A CA 1.292 53.410 52.037 0.136 0.000 0.615 50 A CB -0.710 18.397 19.000 0.179 0.000 0.838 50 A HN 0.451 nan 8.150 nan 0.000 0.444 51 L N -0.113 121.120 121.223 0.018 0.000 1.933 51 L HA -0.176 4.161 4.340 -0.004 0.000 0.220 51 L C 2.778 179.598 176.870 -0.082 0.000 1.078 51 L CA 2.789 57.614 54.840 -0.025 0.000 0.773 51 L CB -1.183 40.866 42.059 -0.017 0.000 0.890 51 L HN 0.432 nan 8.230 nan 0.000 0.434 52 A N -0.806 121.966 122.820 -0.081 0.000 1.940 52 A HA -0.333 3.985 4.320 -0.004 0.000 0.221 52 A C 2.551 180.033 177.584 -0.170 0.000 1.190 52 A CA 2.435 54.405 52.037 -0.112 0.000 0.647 52 A CB -0.777 18.171 19.000 -0.087 0.000 0.821 52 A HN 0.567 nan 8.150 nan 0.000 0.457 53 R N -1.075 119.293 120.500 -0.219 0.000 2.115 53 R HA -0.072 4.266 4.340 -0.004 0.000 0.226 53 R C 1.680 177.717 176.300 -0.438 0.000 1.100 53 R CA 1.126 57.003 56.100 -0.372 0.000 0.980 53 R CB -0.187 29.777 30.300 -0.560 0.000 0.875 53 R HN 0.559 nan 8.270 nan 0.000 0.445 54 N N -0.362 118.133 118.700 -0.342 0.000 2.216 54 N HA -0.084 4.653 4.740 -0.004 0.000 0.183 54 N C 1.544 176.912 175.510 -0.237 0.000 1.017 54 N CA 1.552 54.421 53.050 -0.303 0.000 0.861 54 N CB -0.401 37.974 38.487 -0.187 0.000 0.986 54 N HN 0.134 nan 8.380 nan 0.000 0.428 55 T N 1.568 116.028 114.554 -0.158 0.000 2.652 55 T HA -0.188 4.159 4.350 -0.004 0.000 0.267 55 T C 1.827 176.487 174.700 -0.067 0.000 1.039 55 T CA 1.181 63.246 62.100 -0.058 0.000 1.153 55 T CB -0.266 68.538 68.868 -0.106 0.000 0.863 55 T HN 0.224 nan 8.240 nan 0.000 0.428 56 Q N 1.356 121.049 119.800 -0.178 0.000 2.030 56 Q HA -0.196 4.142 4.340 -0.004 0.000 0.204 56 Q C 2.344 178.161 176.000 -0.306 0.000 0.986 56 Q CA 1.965 57.644 55.803 -0.206 0.000 0.843 56 Q CB -0.313 28.289 28.738 -0.227 0.000 0.904 56 Q HN 0.431 nan 8.270 nan 0.000 0.420 57 K N -0.005 120.117 120.400 -0.464 0.000 2.032 57 K HA -0.116 4.202 4.320 -0.004 0.000 0.209 57 K C 2.255 178.170 176.600 -1.143 0.000 1.048 57 K CA 1.604 57.391 56.287 -0.833 0.000 0.927 57 K CB -0.297 31.703 32.500 -0.832 0.000 0.712 57 K HN 0.257 nan 8.250 nan 0.000 0.441 58 I N -0.444 119.729 120.570 -0.661 0.000 2.142 58 I HA -0.230 3.937 4.170 -0.004 0.000 0.240 58 I C 1.703 177.654 176.117 -0.277 0.000 1.078 58 I CA 1.248 62.316 61.300 -0.387 0.000 1.343 58 I CB -0.204 37.631 38.000 -0.274 0.000 1.046 58 I HN 0.092 nan 8.210 nan 0.000 0.405 59 F N 0.424 120.254 119.950 -0.200 0.000 2.502 59 F HA -0.062 4.464 4.527 -0.003 0.000 0.298 59 F C 2.537 178.273 175.800 -0.107 0.000 1.111 59 F CA 0.838 58.770 58.000 -0.113 0.000 1.445 59 F CB -0.408 38.520 39.000 -0.120 0.000 1.081 59 F HN -0.052 nan 8.300 nan 0.000 0.558 60 R N -0.392 120.059 120.500 -0.083 0.000 2.115 60 R HA -0.146 4.191 4.340 -0.004 0.000 0.226 60 R C 1.927 178.230 176.300 0.005 0.000 1.100 60 R CA 1.312 57.349 56.100 -0.105 0.000 0.980 60 R CB -0.280 29.860 30.300 -0.266 0.000 0.875 60 R HN 0.251 nan 8.270 nan 0.000 0.445 61 W N 0.222 121.520 121.300 -0.004 0.000 2.409 61 W HA -0.043 4.615 4.660 -0.003 0.000 0.299 61 W C 2.058 178.635 176.519 0.097 0.000 1.203 61 W CA 0.233 57.584 57.345 0.012 0.000 1.298 61 W CB -0.878 28.561 29.460 -0.035 0.000 1.127 61 W HN -0.054 nan 8.180 nan 0.000 0.528 62 V N 1.495 121.559 119.914 0.252 0.000 2.287 62 V HA -0.311 3.806 4.120 -0.004 0.000 0.248 62 V C 2.273 178.442 176.094 0.126 0.000 1.053 62 V CA 2.556 64.914 62.300 0.097 0.000 1.027 62 V CB -1.131 30.649 31.823 -0.071 0.000 0.646 62 V HN 0.256 nan 8.190 nan 0.000 0.447 63 E N 0.559 120.843 120.200 0.139 0.000 2.265 63 E HA -0.154 4.194 4.350 -0.004 0.000 0.196 63 E C 0.851 177.535 176.600 0.140 0.000 0.996 63 E CA 0.788 57.260 56.400 0.119 0.000 0.832 63 E CB -0.039 29.719 29.700 0.096 0.000 0.756 63 E HN 0.544 nan 8.360 nan 0.000 0.491 64 K N 0.377 120.894 120.400 0.195 0.000 2.106 64 K HA 0.204 4.522 4.320 -0.004 0.000 0.246 64 K C -0.192 176.513 176.600 0.176 0.000 0.987 64 K CA -0.507 55.875 56.287 0.159 0.000 0.904 64 K CB 1.074 33.654 32.500 0.132 0.000 1.071 64 K HN -0.015 nan 8.250 nan 0.000 0.453 65 D N 0.781 121.225 120.400 0.072 0.000 2.535 65 D HA 0.009 4.646 4.640 -0.004 0.000 0.229 65 D C -0.246 176.016 176.300 -0.062 0.000 1.238 65 D CA 0.170 54.171 54.000 0.003 0.000 0.824 65 D CB 0.993 41.819 40.800 0.044 0.000 1.045 65 D HN 0.393 nan 8.370 nan 0.000 0.500 66 T N 1.896 116.423 114.554 -0.045 0.000 2.907 66 T HA 0.107 4.454 4.350 -0.004 0.000 0.298 66 T C -1.260 173.383 174.700 -0.094 0.000 1.017 66 T CA -1.531 60.544 62.100 -0.043 0.000 1.118 66 T CB 1.634 70.501 68.868 -0.001 0.000 0.948 66 T HN -0.091 nan 8.240 nan 0.000 0.531 67 P HA -0.134 nan 4.420 nan 0.000 0.218 67 P C 0.813 178.053 177.300 -0.099 0.000 1.146 67 P CA 1.166 64.211 63.100 -0.092 0.000 0.820 67 P CB 0.278 31.946 31.700 -0.055 0.000 0.778 68 D N -0.419 119.937 120.400 -0.073 0.000 2.162 68 D HA -0.008 4.629 4.640 -0.004 0.000 0.203 68 D C 2.124 178.320 176.300 -0.172 0.000 0.967 68 D CA 1.184 55.138 54.000 -0.077 0.000 0.840 68 D CB -0.205 40.588 40.800 -0.012 0.000 0.972 68 D HN 0.096 nan 8.370 nan 0.000 0.482 69 A N 0.687 123.433 122.820 -0.123 0.000 1.898 69 A HA -0.095 4.222 4.320 -0.004 0.000 0.216 69 A C 2.519 179.944 177.584 -0.265 0.000 1.181 69 A CA 0.905 52.874 52.037 -0.114 0.000 0.620 69 A CB -0.702 18.355 19.000 0.095 0.000 0.819 69 A HN 0.103 nan 8.150 nan 0.000 0.442 70 V N 0.191 119.868 119.914 -0.394 0.000 2.255 70 V HA -0.316 3.801 4.120 -0.004 0.000 0.247 70 V C 2.557 178.522 176.094 -0.215 0.000 1.051 70 V CA 2.462 64.475 62.300 -0.478 0.000 1.018 70 V CB -0.777 30.790 31.823 -0.427 0.000 0.641 70 V HN 0.792 nan 8.190 nan 0.000 0.445 71 E N 0.214 120.309 120.200 -0.176 0.000 2.097 71 E HA -0.287 4.061 4.350 -0.004 0.000 0.196 71 E C 2.216 178.731 176.600 -0.142 0.000 1.000 71 E CA 1.688 58.034 56.400 -0.090 0.000 0.804 71 E CB -0.067 29.620 29.700 -0.021 0.000 0.740 71 E HN 0.612 nan 8.360 nan 0.000 0.454 72 K N -0.067 120.098 120.400 -0.392 0.000 2.155 72 K HA -0.071 4.246 4.320 -0.004 0.000 0.203 72 K C 2.049 178.342 176.600 -0.512 0.000 1.052 72 K CA 0.707 56.545 56.287 -0.749 0.000 0.948 72 K CB 0.114 31.681 32.500 -1.556 0.000 0.728 72 K HN 0.225 nan 8.250 nan 0.000 0.448 73 I N 1.441 121.854 120.570 -0.262 0.000 2.500 73 I HA -0.161 4.007 4.170 -0.004 0.000 0.252 73 I C 2.229 178.326 176.117 -0.033 0.000 1.142 73 I CA 1.216 62.477 61.300 -0.064 0.000 1.451 73 I CB -0.756 37.321 38.000 0.128 0.000 1.093 73 I HN 0.201 nan 8.210 nan 0.000 0.430 74 Q N 0.777 120.561 119.800 -0.027 0.000 2.084 74 Q HA -0.073 4.264 4.340 -0.004 0.000 0.202 74 Q C 2.397 178.401 176.000 0.007 0.000 0.978 74 Q CA 1.803 57.611 55.803 0.008 0.000 0.844 74 Q CB -0.383 28.364 28.738 0.015 0.000 0.898 74 Q HN 0.500 nan 8.270 nan 0.000 0.426 75 A N 0.205 123.018 122.820 -0.012 0.000 2.015 75 A HA -0.109 4.208 4.320 -0.004 0.000 0.219 75 A C 1.978 179.561 177.584 -0.000 0.000 1.163 75 A CA 0.847 52.904 52.037 0.033 0.000 0.646 75 A CB -0.330 18.721 19.000 0.085 0.000 0.806 75 A HN 0.286 nan 8.150 nan 0.000 0.448 76 L N -0.531 120.662 121.223 -0.051 0.000 2.492 76 L HA 0.155 4.492 4.340 -0.004 0.000 0.223 76 L C 2.007 178.895 176.870 0.030 0.000 1.132 76 L CA 0.670 55.510 54.840 -0.001 0.000 0.850 76 L CB -0.460 41.576 42.059 -0.038 0.000 0.966 76 L HN 0.388 nan 8.230 nan 0.000 0.454 77 L N 0.114 121.350 121.223 0.021 0.000 2.051 77 L HA -0.249 4.088 4.340 -0.004 0.000 0.214 77 L C -0.238 176.651 176.870 0.031 0.000 1.076 77 L CA 1.784 56.639 54.840 0.026 0.000 0.758 77 L CB -1.416 40.657 42.059 0.024 0.000 0.890 77 L HN 0.277 nan 8.230 nan 0.000 0.433 78 P HA -0.177 nan 4.420 nan 0.000 0.216 78 P C 1.264 178.590 177.300 0.043 0.000 1.150 78 P CA 1.801 64.920 63.100 0.032 0.000 0.837 78 P CB -0.011 31.706 31.700 0.029 0.000 0.786 79 A N -1.363 121.495 122.820 0.065 0.000 2.016 79 A HA -0.078 4.239 4.320 -0.004 0.000 0.217 79 A C 2.133 179.782 177.584 0.108 0.000 1.162 79 A CA 0.964 53.056 52.037 0.091 0.000 0.662 79 A CB -1.383 17.699 19.000 0.137 0.000 0.812 79 A HN 0.098 nan 8.150 nan 0.000 0.450 80 I N -0.803 119.826 120.570 0.098 0.000 2.163 80 I HA -0.179 3.988 4.170 -0.004 0.000 0.240 80 I C 2.527 178.675 176.117 0.053 0.000 1.081 80 I CA 1.193 62.571 61.300 0.130 0.000 1.353 80 I CB -0.284 37.776 38.000 0.100 0.000 1.054 80 I HN 0.273 nan 8.210 nan 0.000 0.407 81 E N 1.135 121.340 120.200 0.009 0.000 2.171 81 E HA -0.300 4.047 4.350 -0.004 0.000 0.197 81 E C 2.059 178.640 176.600 -0.032 0.000 0.997 81 E CA 1.392 57.769 56.400 -0.039 0.000 0.810 81 E CB -0.058 29.622 29.700 -0.032 0.000 0.738 81 E HN 0.395 nan 8.360 nan 0.000 0.467 82 K N 0.539 120.946 120.400 0.013 0.000 2.228 82 K HA -0.044 4.273 4.320 -0.004 0.000 0.202 82 K C 0.910 177.531 176.600 0.035 0.000 1.051 82 K CA 0.738 57.040 56.287 0.025 0.000 0.960 82 K CB 0.186 32.713 32.500 0.046 0.000 0.743 82 K HN 0.025 nan 8.250 nan 0.000 0.458 86 P HA -0.217 nan 4.420 nan 0.000 0.218 86 P C 1.396 178.621 177.300 -0.125 0.000 1.154 86 P CA 0.891 63.915 63.100 -0.127 0.000 0.872 86 P CB 0.319 31.978 31.700 -0.068 0.000 0.790 87 L N -1.284 119.870 121.223 -0.116 0.000 2.046 87 L HA -0.157 4.180 4.340 -0.004 0.000 0.208 87 L C 2.249 179.047 176.870 -0.121 0.000 1.077 87 L CA 1.553 56.335 54.840 -0.096 0.000 0.747 87 L CB -0.631 41.383 42.059 -0.075 0.000 0.896 87 L HN -0.001 nan 8.230 nan 0.000 0.432 88 L N -1.260 119.867 121.223 -0.160 0.000 2.141 88 L HA -0.196 4.141 4.340 -0.004 0.000 0.209 88 L C 2.439 179.207 176.870 -0.171 0.000 1.094 88 L CA 0.699 55.445 54.840 -0.157 0.000 0.763 88 L CB -0.505 41.425 42.059 -0.216 0.000 0.908 88 L HN 0.133 nan 8.230 nan 0.000 0.437 89 V N 0.101 119.886 119.914 -0.216 0.000 2.358 89 V HA -0.249 3.868 4.120 -0.004 0.000 0.246 89 V C 2.797 178.707 176.094 -0.307 0.000 1.047 89 V CA 1.698 63.852 62.300 -0.243 0.000 1.035 89 V CB -0.909 30.767 31.823 -0.245 0.000 0.658 89 V HN 0.456 nan 8.190 nan 0.000 0.452 90 A N 0.105 122.776 122.820 -0.248 0.000 1.865 90 A HA -0.168 4.150 4.320 -0.004 0.000 0.217 90 A C 1.737 179.208 177.584 -0.189 0.000 1.191 90 A CA 1.164 53.076 52.037 -0.209 0.000 0.623 90 A CB -0.421 18.558 19.000 -0.035 0.000 0.826 90 A HN 0.532 nan 8.150 nan 0.000 0.444 94 S N -0.207 115.384 115.700 -0.181 0.000 2.447 94 S HA -0.126 4.342 4.470 -0.004 0.000 0.233 94 S C 1.353 175.798 174.600 -0.258 0.000 1.006 94 S CA 1.252 59.351 58.200 -0.167 0.000 0.957 94 S CB -0.312 62.737 63.200 -0.252 0.000 0.773 94 S HN 0.439 nan 8.310 nan 0.000 0.507 95 H N 1.448 120.398 119.070 -0.201 0.000 2.495 95 H HA 0.181 4.735 4.556 -0.004 0.000 0.287 95 H C 1.903 177.146 175.328 -0.142 0.000 1.033 95 H CA 1.295 57.172 56.048 -0.286 0.000 1.307 95 H CB 0.063 29.317 29.762 -0.847 0.000 1.401 95 H HN 0.534 nan 8.280 nan 0.000 0.555 96 S N -1.288 114.424 115.700 0.020 0.000 2.526 96 S HA 0.121 4.588 4.470 -0.004 0.000 0.220 96 S C 0.682 175.346 174.600 0.106 0.000 1.017 96 S CA -0.253 58.000 58.200 0.088 0.000 0.930 96 S CB 0.955 64.221 63.200 0.111 0.000 0.856 96 S HN 0.190 nan 8.310 nan 0.000 0.497 97 S N 0.572 116.347 115.700 0.126 0.000 2.557 97 S HA 0.705 5.172 4.470 -0.004 0.000 0.291 97 S C 0.717 175.389 174.600 0.121 0.000 1.116 97 S CA -0.261 58.046 58.200 0.178 0.000 0.992 97 S CB 1.519 64.949 63.200 0.383 0.000 1.028 97 S HN 0.214 nan 8.310 nan 0.000 0.484 98 A N 4.072 126.944 122.820 0.086 0.000 1.969 98 A HA 0.019 4.336 4.320 -0.004 0.000 0.218 98 A C 1.651 179.263 177.584 0.047 0.000 1.169 98 A CA 1.416 53.483 52.037 0.050 0.000 0.635 98 A CB -0.931 18.094 19.000 0.041 0.000 0.810 98 A HN 1.017 nan 8.150 nan 0.000 0.445 99 Y N -0.348 119.881 120.300 -0.119 0.000 2.133 99 Y HA -0.161 4.387 4.550 -0.004 0.000 0.287 99 Y C 1.822 177.540 175.900 -0.302 0.000 1.134 99 Y CA 1.576 59.520 58.100 -0.260 0.000 1.133 99 Y CB -0.715 37.489 38.460 -0.426 0.000 0.987 99 Y HN 0.266 nan 8.280 nan 0.000 0.502 100 F N 0.267 120.103 119.950 -0.189 0.000 2.293 100 F HA -0.086 4.438 4.527 -0.004 0.000 0.300 100 F C 2.509 178.165 175.800 -0.240 0.000 1.086 100 F CA 1.401 59.218 58.000 -0.305 0.000 1.375 100 F CB -0.584 38.312 39.000 -0.173 0.000 1.045 100 F HN -0.053 nan 8.300 nan 0.000 0.516 101 R N 0.122 120.604 120.500 -0.031 0.000 2.073 101 R HA -0.203 4.134 4.340 -0.004 0.000 0.234 101 R C 2.187 178.432 176.300 -0.091 0.000 1.134 101 R CA 1.821 57.879 56.100 -0.071 0.000 0.952 101 R CB -0.467 29.802 30.300 -0.052 0.000 0.850 101 R HN 0.311 nan 8.270 nan 0.000 0.433 102 E N 0.730 120.866 120.200 -0.106 0.000 2.072 102 E HA -0.174 4.173 4.350 -0.004 0.000 0.191 102 E C 2.020 178.533 176.600 -0.144 0.000 0.985 102 E CA 0.731 57.070 56.400 -0.102 0.000 0.801 102 E CB -0.012 29.644 29.700 -0.072 0.000 0.750 102 E HN 0.242 nan 8.360 nan 0.000 0.452 103 L N 0.194 121.262 121.223 -0.258 0.000 1.994 103 L HA -0.164 4.174 4.340 -0.004 0.000 0.208 103 L C 2.535 179.321 176.870 -0.139 0.000 1.071 103 L CA 1.431 56.110 54.840 -0.269 0.000 0.745 103 L CB -0.322 41.451 42.059 -0.477 0.000 0.892 103 L HN 0.188 nan 8.230 nan 0.000 0.431 104 V N -0.401 119.449 119.914 -0.107 0.000 2.427 104 V HA -0.295 3.823 4.120 -0.004 0.000 0.248 104 V C 2.249 178.303 176.094 -0.067 0.000 1.051 104 V CA 2.189 64.444 62.300 -0.075 0.000 1.048 104 V CB -0.244 31.533 31.823 -0.077 0.000 0.666 104 V HN 0.560 nan 8.190 nan 0.000 0.456 105 E N -0.415 119.743 120.200 -0.070 0.000 2.110 105 E HA -0.187 4.160 4.350 -0.004 0.000 0.193 105 E C 2.178 178.751 176.600 -0.045 0.000 0.988 105 E CA 1.911 58.279 56.400 -0.054 0.000 0.804 105 E CB -0.196 29.473 29.700 -0.051 0.000 0.745 105 E HN 0.683 nan 8.360 nan 0.000 0.458 106 T N 0.567 115.090 114.554 -0.053 0.000 2.867 106 T HA -0.160 4.188 4.350 -0.004 0.000 0.268 106 T C 1.784 176.465 174.700 -0.031 0.000 1.057 106 T CA 1.469 63.545 62.100 -0.040 0.000 1.136 106 T CB -0.155 68.686 68.868 -0.044 0.000 0.874 106 T HN 0.215 nan 8.240 nan 0.000 0.466 107 R N 1.629 122.108 120.500 -0.036 0.000 2.090 107 R HA 0.035 4.373 4.340 -0.004 0.000 0.228 107 R C 2.023 178.313 176.300 -0.018 0.000 1.110 107 R CA 1.227 57.312 56.100 -0.025 0.000 0.973 107 R CB -0.357 29.926 30.300 -0.029 0.000 0.869 107 R HN 0.118 nan 8.270 nan 0.000 0.440 108 E N 0.940 121.126 120.200 -0.024 0.000 2.110 108 E HA -0.174 4.174 4.350 -0.004 0.000 0.193 108 E C 1.979 178.572 176.600 -0.012 0.000 0.988 108 E CA 1.134 57.523 56.400 -0.018 0.000 0.804 108 E CB -0.191 29.496 29.700 -0.023 0.000 0.745 108 E HN 0.436 nan 8.360 nan 0.000 0.458 109 R N 0.145 120.636 120.500 -0.015 0.000 2.090 109 R HA 0.023 4.360 4.340 -0.004 0.000 0.228 109 R C 2.570 178.869 176.300 -0.002 0.000 1.110 109 R CA 0.545 56.638 56.100 -0.012 0.000 0.973 109 R CB -0.147 30.144 30.300 -0.016 0.000 0.869 109 R HN 0.114 nan 8.270 nan 0.000 0.440 110 L N -0.144 121.081 121.223 0.002 0.000 2.083 110 L HA -0.167 4.171 4.340 -0.004 0.000 0.209 110 L C 2.146 179.034 176.870 0.031 0.000 1.083 110 L CA 0.870 55.721 54.840 0.018 0.000 0.752 110 L CB -0.177 41.891 42.059 0.016 0.000 0.899 110 L HN 0.083 nan 8.230 nan 0.000 0.433 111 V N -0.650 119.276 119.914 0.020 0.000 2.453 111 V HA -0.208 3.909 4.120 -0.004 0.000 0.247 111 V C 2.544 178.655 176.094 0.029 0.000 1.048 111 V CA 1.438 63.753 62.300 0.025 0.000 1.049 111 V CB -0.523 31.307 31.823 0.012 0.000 0.672 111 V HN 0.373 nan 8.190 nan 0.000 0.457 112 R N -0.110 120.399 120.500 0.016 0.000 2.075 112 R HA -0.131 4.206 4.340 -0.004 0.000 0.232 112 R C 2.128 178.435 176.300 0.012 0.000 1.126 112 R CA 1.595 57.701 56.100 0.010 0.000 0.963 112 R CB -0.310 29.987 30.300 -0.004 0.000 0.858 112 R HN 0.534 nan 8.270 nan 0.000 0.435 113 D N 0.539 120.946 120.400 0.012 0.000 2.104 113 D HA -0.178 4.459 4.640 -0.004 0.000 0.194 113 D C 1.794 178.146 176.300 0.088 0.000 0.994 113 D CA 1.599 55.599 54.000 -0.001 0.000 0.830 113 D CB -0.332 40.474 40.800 0.011 0.000 0.959 113 D HN 0.240 nan 8.370 nan 0.000 0.452 114 A N 1.586 124.496 122.820 0.150 0.000 1.892 114 A HA -0.224 4.093 4.320 -0.004 0.000 0.218 114 A C 1.792 179.488 177.584 0.185 0.000 1.188 114 A CA 2.050 54.217 52.037 0.216 0.000 0.631 114 A CB -0.481 18.589 19.000 0.116 0.000 0.822 114 A HN 0.095 nan 8.150 nan 0.000 0.447 115 D N -0.080 120.381 120.400 0.103 0.000 2.224 115 D HA -0.084 4.554 4.640 -0.004 0.000 0.205 115 D C 1.070 177.415 176.300 0.074 0.000 0.965 115 D CA 1.021 55.069 54.000 0.080 0.000 0.852 115 D CB -0.385 40.444 40.800 0.047 0.000 0.947 115 D HN 0.408 nan 8.370 nan 0.000 0.494 116 D N -0.162 120.263 120.400 0.042 0.000 2.183 116 D HA -0.073 4.564 4.640 -0.004 0.000 0.203 116 D C 1.902 178.206 176.300 0.007 0.000 0.969 116 D CA 0.295 54.285 54.000 -0.017 0.000 0.842 116 D CB -0.288 40.452 40.800 -0.101 0.000 0.957 116 D HN 0.247 nan 8.370 nan 0.000 0.484 117 F N 0.762 120.712 119.950 0.000 0.000 2.102 117 F HA -0.212 4.313 4.527 -0.005 0.000 0.298 117 F C 2.505 178.309 175.800 0.006 0.000 1.105 117 F CA 0.619 58.620 58.000 0.001 0.000 1.239 117 F CB -0.117 38.884 39.000 0.003 0.000 0.991 117 F HN -0.189 nan 8.300 nan 0.000 0.474 118 V N -0.017 120.031 119.914 0.223 0.000 2.287 118 V HA -0.369 3.748 4.120 -0.004 0.000 0.248 118 V C 2.520 178.676 176.094 0.104 0.000 1.053 118 V CA 1.800 64.179 62.300 0.133 0.000 1.027 118 V CB -1.362 30.519 31.823 0.097 0.000 0.646 118 V HN 0.411 nan 8.190 nan 0.000 0.447 119 A N -0.209 122.658 122.820 0.079 0.000 1.892 119 A HA -0.198 4.119 4.320 -0.004 0.000 0.218 119 A C 2.397 179.996 177.584 0.025 0.000 1.188 119 A CA 2.397 54.461 52.037 0.045 0.000 0.631 119 A CB -0.757 18.254 19.000 0.019 0.000 0.822 119 A HN 0.358 nan 8.150 nan 0.000 0.447 120 V N -0.337 119.596 119.914 0.031 0.000 2.307 120 V HA -0.197 3.920 4.120 -0.004 0.000 0.245 120 V C 3.031 179.143 176.094 0.031 0.000 1.045 120 V CA 1.819 64.127 62.300 0.013 0.000 1.024 120 V CB -1.241 30.592 31.823 0.017 0.000 0.651 120 V HN 0.619 nan 8.190 nan 0.000 0.449 121 A N 0.564 123.435 122.820 0.084 0.000 2.024 121 A HA -0.178 4.140 4.320 -0.004 0.000 0.220 121 A C 2.077 179.709 177.584 0.080 0.000 1.164 121 A CA 2.205 54.292 52.037 0.083 0.000 0.643 121 A CB -0.522 18.536 19.000 0.098 0.000 0.806 121 A HN 0.738 nan 8.150 nan 0.000 0.451 122 I N -3.382 117.240 120.570 0.086 0.000 2.731 122 I HA 0.347 4.514 4.170 -0.004 0.000 0.260 122 I C 2.108 178.142 176.117 -0.139 0.000 1.138 122 I CA 1.005 62.406 61.300 0.170 0.000 1.461 122 I CB -0.774 37.391 38.000 0.274 0.000 1.128 122 I HN 0.042 nan 8.210 nan 0.000 0.438 123 A N 1.280 123.989 122.820 -0.184 0.000 2.234 123 A HA 0.069 4.387 4.320 -0.004 0.000 0.216 123 A C 2.207 179.566 177.584 -0.375 0.000 1.167 123 A CA 1.435 53.268 52.037 -0.341 0.000 0.698 123 A CB -1.652 17.246 19.000 -0.170 0.000 0.779 123 A HN 0.622 nan 8.150 nan 0.000 0.475 124 G N -0.844 107.812 108.800 -0.240 0.000 2.744 124 G HA2 0.124 4.082 3.960 -0.004 0.000 0.211 124 G HA3 0.124 4.082 3.960 -0.004 0.000 0.211 124 G C 1.116 175.953 174.900 -0.105 0.000 1.146 124 G CA 0.640 45.657 45.100 -0.139 0.000 0.787 124 G HN 0.717 nan 8.290 nan 0.000 0.534 125 F N 1.573 121.531 119.950 0.013 0.000 2.408 125 F HA 0.047 4.571 4.527 -0.004 0.000 0.300 125 F C 1.813 177.618 175.800 0.008 0.000 1.090 125 F CA 0.170 58.176 58.000 0.010 0.000 1.427 125 F CB -0.816 38.190 39.000 0.010 0.000 1.070 125 F HN -0.040 nan 8.300 nan 0.000 0.549 126 N N 0.576 119.078 118.700 -0.330 0.000 2.104 126 N HA -0.155 4.583 4.740 -0.004 0.000 0.190 126 N C 0.792 176.308 175.510 0.009 0.000 1.024 126 N CA 1.180 54.148 53.050 -0.138 0.000 0.853 126 N CB -0.303 38.020 38.487 -0.273 0.000 1.008 126 N HN 0.521 nan 8.380 nan 0.000 0.424 127 Q N 0.000 119.792 119.800 -0.014 0.000 2.315 127 Q HA 0.000 4.337 4.340 -0.004 0.000 0.214 127 Q CA 0.000 55.810 55.803 0.011 0.000 1.022 127 Q CB 0.000 28.733 28.738 -0.009 0.000 1.108 127 Q HN 0.000 nan 8.270 nan 0.000 0.481