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 1pp9_1_F DATA FIRST_RESID 12 DATA SEQUENCE WLEGIRKWYY NAAGFNKLGL MRDDTIHEND DVKEAIRRLP ENLYDDRVFR DATA SEQUENCE IKRALDLSMR QQILPKEQWT KYEEDKSYLE PYLKEVIRER KEREEWAKK 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 12 W HA 0.000 nan 4.660 nan 0.000 0.303 12 W C 0.000 176.533 176.519 0.024 0.000 1.175 12 W CA 0.000 57.355 57.345 0.017 0.000 1.226 12 W CB 0.000 29.474 29.460 0.023 0.000 1.126 13 L N 2.221 123.461 121.223 0.029 0.000 1.971 13 L HA -0.097 4.243 4.340 0.000 0.000 0.215 13 L C 2.436 179.340 176.870 0.058 0.000 1.072 13 L CA 3.476 58.340 54.840 0.039 0.000 0.758 13 L CB -0.577 41.505 42.059 0.039 0.000 0.889 13 L HN 0.861 nan 8.230 nan 0.000 0.433 14 E N -0.288 119.950 120.200 0.063 0.000 2.208 14 E HA -0.204 4.146 4.350 0.000 0.000 0.202 14 E C 2.040 178.668 176.600 0.047 0.000 1.014 14 E CA 1.456 57.902 56.400 0.077 0.000 0.819 14 E CB -0.845 28.904 29.700 0.082 0.000 0.735 14 E HN 0.637 nan 8.360 nan 0.000 0.469 15 G N 0.739 109.565 108.800 0.044 0.000 2.394 15 G HA2 -0.195 3.765 3.960 0.000 0.000 0.215 15 G HA3 -0.195 3.765 3.960 0.000 0.000 0.215 15 G C 1.682 176.633 174.900 0.086 0.000 1.165 15 G CA 0.874 45.999 45.100 0.041 0.000 0.784 15 G HN 0.495 nan 8.290 nan 0.000 0.535 16 I N -1.974 118.659 120.570 0.105 0.000 2.546 16 I HA 0.106 4.276 4.170 0.000 0.000 0.255 16 I C 2.581 178.888 176.117 0.317 0.000 1.163 16 I CA 0.676 62.108 61.300 0.220 0.000 1.457 16 I CB -0.225 37.860 38.000 0.141 0.000 1.092 16 I HN -0.023 nan 8.210 nan 0.000 0.434 17 R N 1.676 122.273 120.500 0.162 0.000 2.070 17 R HA -0.187 4.153 4.340 0.000 0.000 0.233 17 R C 2.435 178.706 176.300 -0.048 0.000 1.137 17 R CA 2.153 58.332 56.100 0.132 0.000 0.945 17 R CB -0.306 30.064 30.300 0.117 0.000 0.845 17 R HN 0.398 nan 8.270 nan 0.000 0.430 18 K N -0.206 119.997 120.400 -0.328 0.000 2.148 18 K HA -0.205 4.115 4.320 0.000 0.000 0.204 18 K C 1.858 178.372 176.600 -0.144 0.000 1.050 18 K CA 1.437 57.364 56.287 -0.600 0.000 0.942 18 K CB -0.247 31.929 32.500 -0.539 0.000 0.724 18 K HN 0.232 nan 8.250 nan 0.000 0.446 19 W N 0.434 121.679 121.300 -0.092 0.000 2.354 19 W HA -0.255 4.405 4.660 0.000 0.000 0.315 19 W C 1.839 178.357 176.519 -0.002 0.000 1.206 19 W CA 1.741 59.071 57.345 -0.026 0.000 1.290 19 W CB -0.701 28.760 29.460 0.002 0.000 1.152 19 W HN 0.174 nan 8.180 nan 0.000 0.489 20 Y N -0.135 120.052 120.300 -0.188 0.000 2.128 20 Y HA -0.347 4.203 4.550 0.000 0.000 0.284 20 Y C 2.544 178.218 175.900 -0.376 0.000 1.154 20 Y CA 2.582 60.433 58.100 -0.415 0.000 1.149 20 Y CB -1.499 36.972 38.460 0.018 0.000 0.976 20 Y HN 0.163 nan 8.280 nan 0.000 0.505 21 Y N 1.255 121.391 120.300 -0.273 0.000 2.114 21 Y HA -0.346 4.204 4.550 0.000 0.000 0.282 21 Y C 2.325 177.887 175.900 -0.563 0.000 1.165 21 Y CA 2.400 60.309 58.100 -0.318 0.000 1.148 21 Y CB -0.633 37.781 38.460 -0.077 0.000 0.972 21 Y HN 0.223 nan 8.280 nan 0.000 0.504 22 N N -0.242 118.235 118.700 -0.372 0.000 2.270 22 N HA -0.098 4.642 4.740 0.000 0.000 0.181 22 N C 1.888 177.013 175.510 -0.641 0.000 1.016 22 N CA 1.043 53.835 53.050 -0.431 0.000 0.870 22 N CB -0.303 38.064 38.487 -0.200 0.000 0.979 22 N HN 0.483 nan 8.380 nan 0.000 0.431 23 A N 1.216 123.516 122.820 -0.867 0.000 1.930 23 A HA 0.081 4.401 4.320 0.000 0.000 0.217 23 A C 2.384 179.512 177.584 -0.760 0.000 1.175 23 A CA 1.533 53.057 52.037 -0.855 0.000 0.627 23 A CB -0.586 17.671 19.000 -1.239 0.000 0.815 23 A HN 0.283 nan 8.150 nan 0.000 0.443 24 A N -1.361 120.884 122.820 -0.959 0.000 1.908 24 A HA 0.231 4.551 4.320 0.000 0.000 0.218 24 A C 2.311 179.515 177.584 -0.632 0.000 1.181 24 A CA 2.019 53.590 52.037 -0.776 0.000 0.627 24 A CB -1.283 17.222 19.000 -0.825 0.000 0.818 24 A HN 1.964 nan 8.150 nan 0.000 0.445 25 G N -1.712 106.593 108.800 -0.824 0.000 2.155 25 G HA2 -0.375 3.585 3.960 0.000 0.000 0.257 25 G HA3 -0.375 3.585 3.960 0.000 0.000 0.257 25 G C 0.613 175.139 174.900 -0.623 0.000 0.983 25 G CA 0.910 45.575 45.100 -0.724 0.000 0.676 25 G HN 1.235 nan 8.290 nan 0.000 0.528 26 F N 1.519 121.212 119.950 -0.427 0.000 2.502 26 F HA 0.037 4.564 4.527 0.000 0.000 0.298 26 F C 1.992 177.605 175.800 -0.311 0.000 1.111 26 F CA 0.794 58.606 58.000 -0.315 0.000 1.445 26 F CB -0.787 38.071 39.000 -0.237 0.000 1.081 26 F HN 0.255 nan 8.300 nan 0.000 0.558 27 N N 2.060 120.406 118.700 -0.591 0.000 2.244 27 N HA -0.212 4.528 4.740 0.000 0.000 0.183 27 N C 1.198 176.495 175.510 -0.356 0.000 1.016 27 N CA 1.372 54.243 53.050 -0.297 0.000 0.866 27 N CB -0.718 37.600 38.487 -0.282 0.000 0.980 27 N HN 0.428 nan 8.380 nan 0.000 0.430 28 K N 0.167 120.132 120.400 -0.725 0.000 2.362 28 K HA 0.114 4.434 4.320 0.000 0.000 0.200 28 K C 1.398 177.765 176.600 -0.388 0.000 1.046 28 K CA 0.552 56.218 56.287 -1.035 0.000 0.952 28 K CB 0.037 31.860 32.500 -1.129 0.000 0.753 28 K HN 0.250 nan 8.250 nan 0.000 0.466 29 L N -0.419 120.674 121.223 -0.216 0.000 2.607 29 L HA 0.176 4.516 4.340 0.000 0.000 0.228 29 L C 0.905 177.764 176.870 -0.018 0.000 1.123 29 L CA 0.078 54.865 54.840 -0.088 0.000 0.890 29 L CB 0.254 42.266 42.059 -0.077 0.000 1.103 29 L HN 0.371 nan 8.230 nan 0.000 0.468 30 G N 0.788 109.600 108.800 0.019 0.000 2.143 30 G HA2 -0.269 3.691 3.960 0.000 0.000 0.249 30 G HA3 -0.269 3.691 3.960 0.000 0.000 0.249 30 G C 0.156 175.114 174.900 0.097 0.000 0.981 30 G CA -0.046 45.107 45.100 0.088 0.000 0.665 30 G HN 0.238 nan 8.290 nan 0.000 0.528 31 L N -0.143 121.145 121.223 0.108 0.000 2.421 31 L HA 0.698 5.038 4.340 0.000 0.000 0.263 31 L C 1.155 178.168 176.870 0.238 0.000 1.122 31 L CA -0.681 54.235 54.840 0.126 0.000 0.804 31 L CB 1.040 43.145 42.059 0.077 0.000 1.150 31 L HN 0.134 nan 8.230 nan 0.000 0.457 32 M N 1.299 121.001 119.600 0.170 0.000 2.478 32 M HA 0.337 4.817 4.480 0.000 0.000 0.327 32 M C 1.118 177.414 176.300 -0.008 0.000 1.187 32 M CA -0.596 54.842 55.300 0.230 0.000 1.022 32 M CB 1.896 34.654 32.600 0.264 0.000 1.629 32 M HN 0.540 nan 8.290 nan 0.000 0.461 33 R N 1.215 121.717 120.500 0.004 0.000 2.113 33 R HA -0.210 4.130 4.340 0.000 0.000 0.244 33 R C 0.655 176.760 176.300 -0.324 0.000 1.142 33 R CA 2.364 58.234 56.100 -0.383 0.000 0.953 33 R CB -0.361 29.961 30.300 0.036 0.000 0.860 33 R HN 0.719 nan 8.270 nan 0.000 0.438 34 D N 0.735 121.022 120.400 -0.188 0.000 2.309 34 D HA -0.106 4.534 4.640 0.000 0.000 0.212 34 D C 1.183 177.400 176.300 -0.139 0.000 0.968 34 D CA 0.896 54.741 54.000 -0.258 0.000 0.882 34 D CB -0.305 40.118 40.800 -0.628 0.000 0.918 34 D HN 0.334 nan 8.370 nan 0.000 0.503 35 D N -0.596 119.776 120.400 -0.046 0.000 2.312 35 D HA -0.078 4.562 4.640 0.000 0.000 0.211 35 D C 1.901 178.135 176.300 -0.110 0.000 0.964 35 D CA 0.981 54.975 54.000 -0.011 0.000 0.877 35 D CB -0.129 40.669 40.800 -0.002 0.000 0.924 35 D HN 0.334 nan 8.370 nan 0.000 0.515 36 T N -1.816 112.605 114.554 -0.221 0.000 3.086 36 T HA 0.155 4.505 4.350 0.000 0.000 0.250 36 T C 0.996 175.615 174.700 -0.135 0.000 1.074 36 T CA -0.445 61.524 62.100 -0.219 0.000 0.988 36 T CB 0.044 68.672 68.868 -0.399 0.000 0.988 36 T HN 0.024 nan 8.240 nan 0.000 0.530 37 I N 2.768 123.270 120.570 -0.113 0.000 2.813 37 I HA 0.113 4.283 4.170 0.000 0.000 0.287 37 I C 0.561 176.682 176.117 0.008 0.000 1.196 37 I CA -0.465 60.804 61.300 -0.052 0.000 1.421 37 I CB 0.587 38.547 38.000 -0.068 0.000 1.365 37 I HN 0.328 nan 8.210 nan 0.000 0.591 38 H N 6.819 125.859 119.070 -0.049 0.000 2.848 38 H HA 0.138 4.694 4.556 0.000 0.000 0.317 38 H C -0.666 174.646 175.328 -0.026 0.000 1.046 38 H CA 0.004 56.032 56.048 -0.034 0.000 1.470 38 H CB 0.417 30.165 29.762 -0.023 0.000 1.483 38 H HN 0.499 nan 8.280 nan 0.000 0.548 39 E N 4.687 124.636 120.200 -0.417 0.000 2.129 39 E HA 0.065 4.415 4.350 0.000 0.000 0.283 39 E C -0.116 176.205 176.600 -0.465 0.000 1.080 39 E CA -0.513 55.684 56.400 -0.337 0.000 0.867 39 E CB 0.255 29.846 29.700 -0.182 0.000 1.056 39 E HN 0.725 nan 8.360 nan 0.000 0.404 40 N N 2.003 120.525 118.700 -0.296 0.000 2.813 40 N HA 0.136 4.876 4.740 0.000 0.000 0.320 40 N C 0.244 175.695 175.510 -0.098 0.000 1.315 40 N CA -0.624 52.310 53.050 -0.194 0.000 0.871 40 N CB 0.379 38.801 38.487 -0.107 0.000 1.241 40 N HN 0.025 nan 8.380 nan 0.000 0.602 41 D N -0.483 119.885 120.400 -0.053 0.000 2.144 41 D HA -0.122 4.518 4.640 0.000 0.000 0.199 41 D C 0.615 176.904 176.300 -0.019 0.000 0.984 41 D CA 1.182 55.165 54.000 -0.029 0.000 0.834 41 D CB -0.182 40.610 40.800 -0.014 0.000 0.955 41 D HN 0.513 nan 8.370 nan 0.000 0.465 42 D N 0.293 120.684 120.400 -0.016 0.000 2.097 42 D HA -0.103 4.537 4.640 0.000 0.000 0.195 42 D C 2.365 178.663 176.300 -0.003 0.000 0.989 42 D CA 0.515 54.513 54.000 -0.003 0.000 0.827 42 D CB -0.357 40.444 40.800 0.002 0.000 0.966 42 D HN 0.085 nan 8.370 nan 0.000 0.456 43 V N 1.323 121.223 119.914 -0.023 0.000 2.343 43 V HA -0.235 3.885 4.120 0.000 0.000 0.247 43 V C 2.377 178.463 176.094 -0.013 0.000 1.051 43 V CA 1.539 63.824 62.300 -0.025 0.000 1.036 43 V CB -0.394 31.394 31.823 -0.059 0.000 0.654 43 V HN 0.178 nan 8.190 nan 0.000 0.451 44 K N -0.167 120.218 120.400 -0.024 0.000 2.057 44 K HA -0.249 4.071 4.320 0.000 0.000 0.207 44 K C 2.239 178.845 176.600 0.010 0.000 1.049 44 K CA 1.734 58.017 56.287 -0.007 0.000 0.931 44 K CB -0.183 32.307 32.500 -0.017 0.000 0.714 44 K HN 0.390 nan 8.250 nan 0.000 0.440 45 E N 1.140 121.345 120.200 0.008 0.000 2.110 45 E HA -0.129 4.221 4.350 0.000 0.000 0.193 45 E C 1.698 178.317 176.600 0.031 0.000 0.988 45 E CA 1.491 57.901 56.400 0.017 0.000 0.804 45 E CB -0.156 29.555 29.700 0.017 0.000 0.745 45 E HN 0.270 nan 8.360 nan 0.000 0.458 46 A N 0.372 123.217 122.820 0.042 0.000 1.930 46 A HA -0.099 4.221 4.320 0.000 0.000 0.217 46 A C 2.347 179.945 177.584 0.023 0.000 1.175 46 A CA 1.406 53.485 52.037 0.070 0.000 0.627 46 A CB -0.630 18.424 19.000 0.090 0.000 0.815 46 A HN 0.352 nan 8.150 nan 0.000 0.443 47 I N -1.187 119.403 120.570 0.034 0.000 2.315 47 I HA -0.203 3.967 4.170 0.000 0.000 0.248 47 I C 2.659 178.821 176.117 0.076 0.000 1.117 47 I CA 1.299 62.638 61.300 0.066 0.000 1.404 47 I CB -0.257 37.797 38.000 0.089 0.000 1.071 47 I HN 0.318 nan 8.210 nan 0.000 0.419 48 R N 1.117 121.639 120.500 0.036 0.000 2.120 48 R HA -0.099 4.241 4.340 0.000 0.000 0.234 48 R C 2.136 178.406 176.300 -0.050 0.000 1.123 48 R CA 1.165 57.261 56.100 -0.007 0.000 0.975 48 R CB 0.008 30.302 30.300 -0.010 0.000 0.866 48 R HN 0.309 nan 8.270 nan 0.000 0.446 49 R N -0.034 120.433 120.500 -0.056 0.000 2.299 49 R HA 0.126 4.466 4.340 0.000 0.000 0.197 49 R C 0.282 176.423 176.300 -0.266 0.000 0.971 49 R CA -0.073 55.979 56.100 -0.080 0.000 1.030 49 R CB 0.071 30.396 30.300 0.041 0.000 0.932 49 R HN 0.135 nan 8.270 nan 0.000 0.477 50 L N 3.329 124.348 121.223 -0.340 0.000 2.485 50 L HA 0.104 4.444 4.340 0.000 0.000 0.275 50 L C -1.695 175.062 176.870 -0.187 0.000 1.207 50 L CA -1.651 52.925 54.840 -0.439 0.000 0.855 50 L CB 0.053 42.004 42.059 -0.180 0.000 1.114 50 L HN -0.100 nan 8.230 nan 0.000 0.485 51 P HA 0.033 nan 4.420 nan 0.000 0.272 51 P C 0.268 177.565 177.300 -0.005 0.000 1.230 51 P CA -0.387 62.694 63.100 -0.032 0.000 0.788 51 P CB 0.852 32.568 31.700 0.025 0.000 0.949 52 E N 1.744 121.940 120.200 -0.006 0.000 2.086 52 E HA -0.262 4.088 4.350 0.000 0.000 0.205 52 E C 1.662 178.296 176.600 0.057 0.000 1.027 52 E CA 1.920 58.330 56.400 0.016 0.000 0.830 52 E CB -0.508 29.189 29.700 -0.003 0.000 0.751 52 E HN 0.601 nan 8.360 nan 0.000 0.456 53 N N 1.098 119.813 118.700 0.025 0.000 2.120 53 N HA -0.182 4.558 4.740 0.000 0.000 0.188 53 N C 2.215 177.714 175.510 -0.018 0.000 1.024 53 N CA 1.182 54.238 53.050 0.009 0.000 0.852 53 N CB -0.926 37.562 38.487 0.001 0.000 1.003 53 N HN 0.225 nan 8.380 nan 0.000 0.424 54 L N -0.724 120.479 121.223 -0.033 0.000 2.093 54 L HA -0.126 4.214 4.340 0.000 0.000 0.208 54 L C 2.625 179.404 176.870 -0.152 0.000 1.085 54 L CA 1.256 56.015 54.840 -0.135 0.000 0.755 54 L CB -0.595 41.407 42.059 -0.095 0.000 0.904 54 L HN 0.105 nan 8.230 nan 0.000 0.435 55 Y N 1.258 121.479 120.300 -0.132 0.000 2.133 55 Y HA -0.257 4.293 4.550 0.000 0.000 0.287 55 Y C 2.334 178.192 175.900 -0.071 0.000 1.134 55 Y CA 1.727 59.769 58.100 -0.097 0.000 1.133 55 Y CB -0.169 38.245 38.460 -0.076 0.000 0.987 55 Y HN 0.188 nan 8.280 nan 0.000 0.502 56 D N 0.162 120.640 120.400 0.131 0.000 2.144 56 D HA -0.171 4.469 4.640 0.000 0.000 0.199 56 D C 1.637 177.922 176.300 -0.024 0.000 0.984 56 D CA 1.614 55.656 54.000 0.071 0.000 0.834 56 D CB -0.350 40.510 40.800 0.100 0.000 0.955 56 D HN 0.452 nan 8.370 nan 0.000 0.465 57 D N 0.225 120.586 120.400 -0.064 0.000 2.117 57 D HA -0.113 4.527 4.640 0.000 0.000 0.198 57 D C 2.032 178.272 176.300 -0.100 0.000 0.982 57 D CA 0.539 54.504 54.000 -0.058 0.000 0.828 57 D CB -0.175 40.557 40.800 -0.114 0.000 0.967 57 D HN 0.199 nan 8.370 nan 0.000 0.464 58 R N 0.802 121.159 120.500 -0.239 0.000 2.073 58 R HA -0.117 4.223 4.340 0.000 0.000 0.234 58 R C 2.070 178.250 176.300 -0.199 0.000 1.134 58 R CA 1.126 57.079 56.100 -0.246 0.000 0.952 58 R CB -0.463 29.658 30.300 -0.299 0.000 0.850 58 R HN 0.001 nan 8.270 nan 0.000 0.433 59 V N 0.950 120.701 119.914 -0.272 0.000 2.282 59 V HA -0.266 3.854 4.120 0.000 0.000 0.249 59 V C 2.136 178.181 176.094 -0.083 0.000 1.057 59 V CA 2.166 64.343 62.300 -0.206 0.000 1.032 59 V CB -0.672 31.033 31.823 -0.197 0.000 0.645 59 V HN 0.359 nan 8.190 nan 0.000 0.447 60 F N 0.848 120.733 119.950 -0.108 0.000 2.186 60 F HA -0.125 4.402 4.527 0.000 0.000 0.299 60 F C 2.549 178.318 175.800 -0.051 0.000 1.090 60 F CA 1.606 59.568 58.000 -0.063 0.000 1.307 60 F CB -0.282 38.691 39.000 -0.046 0.000 1.019 60 F HN -0.023 nan 8.300 nan 0.000 0.489 61 R N 0.083 120.516 120.500 -0.113 0.000 2.081 61 R HA -0.133 4.207 4.340 0.000 0.000 0.235 61 R C 2.318 178.495 176.300 -0.205 0.000 1.131 61 R CA 1.876 57.889 56.100 -0.146 0.000 0.960 61 R CB -0.561 29.724 30.300 -0.026 0.000 0.856 61 R HN 0.356 nan 8.270 nan 0.000 0.436 62 I N 0.723 121.189 120.570 -0.173 0.000 2.252 62 I HA -0.276 3.894 4.170 0.000 0.000 0.245 62 I C 2.545 178.548 176.117 -0.191 0.000 1.102 62 I CA 1.222 62.432 61.300 -0.150 0.000 1.385 62 I CB -0.171 37.757 38.000 -0.121 0.000 1.064 62 I HN 0.125 nan 8.210 nan 0.000 0.414 63 K N 1.000 121.245 120.400 -0.258 0.000 2.057 63 K HA -0.218 4.102 4.320 0.000 0.000 0.207 63 K C 2.357 178.751 176.600 -0.344 0.000 1.049 63 K CA 1.314 57.440 56.287 -0.269 0.000 0.931 63 K CB -0.067 32.277 32.500 -0.260 0.000 0.714 63 K HN 0.090 nan 8.250 nan 0.000 0.440 64 R N -0.078 120.087 120.500 -0.557 0.000 2.096 64 R HA -0.097 4.243 4.340 0.000 0.000 0.235 64 R C 2.039 178.210 176.300 -0.215 0.000 1.127 64 R CA 1.348 57.181 56.100 -0.444 0.000 0.968 64 R CB -0.218 29.764 30.300 -0.531 0.000 0.861 64 R HN 0.261 nan 8.270 nan 0.000 0.440 65 A N 0.897 123.607 122.820 -0.184 0.000 1.898 65 A HA -0.075 4.245 4.320 0.000 0.000 0.216 65 A C 2.148 179.675 177.584 -0.095 0.000 1.181 65 A CA 0.930 52.901 52.037 -0.111 0.000 0.620 65 A CB -0.422 18.525 19.000 -0.089 0.000 0.819 65 A HN 0.326 nan 8.150 nan 0.000 0.442 66 L N -0.605 120.555 121.223 -0.104 0.000 2.083 66 L HA -0.192 4.148 4.340 0.000 0.000 0.209 66 L C 2.345 179.175 176.870 -0.067 0.000 1.083 66 L CA 1.719 56.513 54.840 -0.078 0.000 0.752 66 L CB -0.514 41.500 42.059 -0.076 0.000 0.899 66 L HN 0.456 nan 8.230 nan 0.000 0.433 67 D N 0.214 120.566 120.400 -0.081 0.000 2.117 67 D HA -0.171 4.469 4.640 0.000 0.000 0.198 67 D C 2.273 178.547 176.300 -0.043 0.000 0.982 67 D CA 1.146 55.111 54.000 -0.058 0.000 0.828 67 D CB 0.055 40.815 40.800 -0.067 0.000 0.967 67 D HN 0.169 nan 8.370 nan 0.000 0.464 68 L N -0.226 120.968 121.223 -0.049 0.000 2.093 68 L HA -0.107 4.233 4.340 0.000 0.000 0.208 68 L C 2.568 179.418 176.870 -0.034 0.000 1.085 68 L CA 1.116 55.936 54.840 -0.033 0.000 0.755 68 L CB -0.535 41.504 42.059 -0.034 0.000 0.904 68 L HN 0.078 nan 8.230 nan 0.000 0.435 69 S N -0.136 115.537 115.700 -0.044 0.000 2.368 69 S HA -0.254 4.216 4.470 0.000 0.000 0.225 69 S C 2.082 176.663 174.600 -0.032 0.000 1.030 69 S CA 1.395 59.570 58.200 -0.041 0.000 0.999 69 S CB -0.192 62.981 63.200 -0.045 0.000 0.844 69 S HN 0.391 nan 8.310 nan 0.000 0.459 70 M N 0.501 120.083 119.600 -0.030 0.000 2.213 70 M HA -0.032 4.448 4.480 0.000 0.000 0.263 70 M C 1.732 178.022 176.300 -0.017 0.000 1.062 70 M CA 1.461 56.748 55.300 -0.022 0.000 1.105 70 M CB -0.129 32.458 32.600 -0.022 0.000 1.385 70 M HN 0.262 nan 8.290 nan 0.000 0.417 71 R N -0.061 120.429 120.500 -0.016 0.000 2.317 71 R HA 0.080 4.420 4.340 0.000 0.000 0.208 71 R C 0.056 176.350 176.300 -0.010 0.000 0.914 71 R CA -0.045 56.049 56.100 -0.010 0.000 1.060 71 R CB 0.237 30.534 30.300 -0.005 0.000 1.015 71 R HN 0.412 nan 8.270 nan 0.000 0.498 72 Q N 0.774 120.564 119.800 -0.017 0.000 2.457 72 Q HA -0.208 4.132 4.340 0.000 0.000 0.283 72 Q C -0.527 175.464 176.000 -0.015 0.000 1.234 72 Q CA 1.209 57.000 55.803 -0.019 0.000 0.877 72 Q CB -1.026 27.703 28.738 -0.016 0.000 1.250 72 Q HN 0.396 nan 8.270 nan 0.000 0.481 73 Q N -0.227 119.565 119.800 -0.013 0.000 2.418 73 Q HA 0.824 5.164 4.340 0.000 0.000 0.276 73 Q C 0.582 176.579 176.000 -0.006 0.000 1.081 73 Q CA -0.684 55.119 55.803 -0.001 0.000 0.864 73 Q CB 1.934 30.678 28.738 0.010 0.000 1.384 73 Q HN 0.429 nan 8.270 nan 0.000 0.467 74 I N -2.633 117.951 120.570 0.023 0.000 3.174 74 I HA 0.517 4.687 4.170 0.000 0.000 0.313 74 I C -0.752 175.436 176.117 0.119 0.000 1.155 74 I CA -1.208 60.111 61.300 0.031 0.000 0.977 74 I CB 1.512 39.515 38.000 0.005 0.000 1.248 74 I HN 0.371 nan 8.210 nan 0.000 0.453 75 L N 1.567 122.900 121.223 0.184 0.000 2.466 75 L HA 0.459 4.799 4.340 0.000 0.000 0.257 75 L C -2.180 174.900 176.870 0.350 0.000 1.189 75 L CA -1.580 53.409 54.840 0.248 0.000 0.813 75 L CB 0.114 42.338 42.059 0.275 0.000 1.118 75 L HN 0.363 nan 8.230 nan 0.000 0.471 76 P HA 0.021 nan 4.420 nan 0.000 0.268 76 P C 0.026 177.212 177.300 -0.190 0.000 1.205 76 P CA -0.146 62.968 63.100 0.023 0.000 0.771 76 P CB 0.617 32.312 31.700 -0.009 0.000 0.858 77 K N 3.307 123.364 120.400 -0.573 0.000 2.127 77 K HA -0.241 4.079 4.320 0.000 0.000 0.208 77 K C 1.536 177.606 176.600 -0.883 0.000 1.047 77 K CA 1.612 56.990 56.287 -1.516 0.000 0.927 77 K CB -0.003 31.754 32.500 -1.238 0.000 0.716 77 K HN 0.474 nan 8.250 nan 0.000 0.450 78 E N 0.313 120.272 120.200 -0.402 0.000 2.333 78 E HA -0.230 4.120 4.350 0.000 0.000 0.198 78 E C 1.143 177.697 176.600 -0.077 0.000 1.007 78 E CA 1.201 57.483 56.400 -0.196 0.000 0.845 78 E CB -0.170 29.460 29.700 -0.116 0.000 0.766 78 E HN 0.556 nan 8.360 nan 0.000 0.507 79 Q N -0.302 119.480 119.800 -0.030 0.000 2.319 79 Q HA 0.050 4.390 4.340 0.000 0.000 0.202 79 Q C -0.382 175.784 176.000 0.276 0.000 0.896 79 Q CA -0.364 55.509 55.803 0.116 0.000 0.942 79 Q CB 0.187 29.003 28.738 0.130 0.000 1.083 79 Q HN 0.191 nan 8.270 nan 0.000 0.510 80 W N 1.972 123.296 121.300 0.040 0.000 2.181 80 W HA 0.074 4.734 4.660 0.000 0.000 0.335 80 W C 0.542 177.113 176.519 0.087 0.000 1.310 80 W CA -0.723 56.650 57.345 0.047 0.000 1.226 80 W CB -0.015 29.462 29.460 0.028 0.000 1.155 80 W HN -0.177 nan 8.180 nan 0.000 0.565 81 T N 4.655 119.409 114.554 0.334 0.000 2.902 81 T HA 0.044 4.394 4.350 0.000 0.000 0.301 81 T C 0.354 175.272 174.700 0.364 0.000 1.012 81 T CA -0.046 62.238 62.100 0.306 0.000 1.151 81 T CB 0.233 69.302 68.868 0.335 0.000 0.946 81 T HN 0.041 nan 8.240 nan 0.000 0.542 82 K N 2.361 122.914 120.400 0.254 0.000 2.201 82 K HA 0.148 4.468 4.320 0.000 0.000 0.278 82 K C 0.678 177.318 176.600 0.067 0.000 1.027 82 K CA -0.635 55.771 56.287 0.200 0.000 0.909 82 K CB 0.951 33.526 32.500 0.125 0.000 1.062 82 K HN 0.589 nan 8.250 nan 0.000 0.465 83 Y N 3.300 123.463 120.300 -0.229 0.000 2.069 83 Y HA -0.334 4.216 4.550 0.000 0.000 0.278 83 Y C 1.314 177.008 175.900 -0.343 0.000 1.175 83 Y CA 2.167 59.833 58.100 -0.724 0.000 1.134 83 Y CB 0.081 38.195 38.460 -0.576 0.000 0.965 83 Y HN 0.670 nan 8.280 nan 0.000 0.498 84 E N 0.137 120.193 120.200 -0.240 0.000 2.333 84 E HA -0.159 4.191 4.350 0.000 0.000 0.198 84 E C 1.636 178.127 176.600 -0.182 0.000 1.007 84 E CA 1.618 57.871 56.400 -0.246 0.000 0.845 84 E CB -0.138 29.544 29.700 -0.031 0.000 0.766 84 E HN 0.720 nan 8.360 nan 0.000 0.507 85 E N 0.243 120.376 120.200 -0.111 0.000 2.476 85 E HA 0.013 4.363 4.350 0.000 0.000 0.199 85 E C 0.006 176.597 176.600 -0.015 0.000 1.021 85 E CA -0.171 56.206 56.400 -0.038 0.000 0.907 85 E CB 0.337 30.049 29.700 0.020 0.000 0.974 85 E HN 0.084 nan 8.360 nan 0.000 0.489 86 D N 1.985 122.354 120.400 -0.052 0.000 2.383 86 D HA 0.059 4.699 4.640 0.000 0.000 0.252 86 D C -0.447 175.858 176.300 0.008 0.000 1.166 86 D CA 0.387 54.415 54.000 0.048 0.000 0.879 86 D CB 0.554 41.429 40.800 0.125 0.000 1.164 86 D HN -0.243 nan 8.370 nan 0.000 0.462 87 K N 1.367 121.810 120.400 0.073 0.000 2.385 87 K HA 0.233 4.553 4.320 0.000 0.000 0.248 87 K C -0.684 175.963 176.600 0.077 0.000 0.955 87 K CA -0.799 55.520 56.287 0.054 0.000 0.816 87 K CB 1.820 34.356 32.500 0.060 0.000 1.250 87 K HN 0.204 nan 8.250 nan 0.000 0.434 88 S N 2.197 117.909 115.700 0.020 0.000 2.701 88 S HA 0.082 4.552 4.470 0.000 0.000 0.317 88 S C 0.981 175.564 174.600 -0.030 0.000 1.149 88 S CA -0.423 57.741 58.200 -0.060 0.000 1.052 88 S CB -0.451 62.709 63.200 -0.065 0.000 1.257 88 S HN 0.518 nan 8.310 nan 0.000 0.532 89 Y N 3.806 124.147 120.300 0.069 0.000 2.457 89 Y HA 0.175 4.725 4.550 0.000 0.000 0.292 89 Y C 1.470 177.481 175.900 0.185 0.000 1.125 89 Y CA 0.421 58.587 58.100 0.110 0.000 1.254 89 Y CB -0.342 38.171 38.460 0.089 0.000 1.012 89 Y HN 0.556 nan 8.280 nan 0.000 0.555 90 L N 0.940 121.921 121.223 -0.404 0.000 2.270 90 L HA 0.027 4.367 4.340 0.000 0.000 0.210 90 L C 2.430 179.328 176.870 0.047 0.000 1.104 90 L CA 1.289 56.063 54.840 -0.110 0.000 0.804 90 L CB -0.722 41.117 42.059 -0.368 0.000 0.937 90 L HN 0.401 nan 8.230 nan 0.000 0.450 91 E N 0.481 120.655 120.200 -0.044 0.000 2.065 91 E HA -0.245 4.105 4.350 0.000 0.000 0.201 91 E C -0.662 175.917 176.600 -0.035 0.000 1.016 91 E CA 2.092 58.474 56.400 -0.031 0.000 0.818 91 E CB -0.896 28.778 29.700 -0.044 0.000 0.749 91 E HN 0.384 nan 8.360 nan 0.000 0.453 92 P HA -0.173 nan 4.420 nan 0.000 0.218 92 P C 0.848 177.986 177.300 -0.269 0.000 1.148 92 P CA 1.471 64.436 63.100 -0.226 0.000 0.822 92 P CB -0.244 31.244 31.700 -0.354 0.000 0.784 93 Y N -0.389 119.918 120.300 0.011 0.000 2.206 93 Y HA -0.049 4.501 4.550 0.000 0.000 0.292 93 Y C 2.610 178.513 175.900 0.004 0.000 1.123 93 Y CA 0.527 58.637 58.100 0.017 0.000 1.142 93 Y CB -1.407 37.076 38.460 0.037 0.000 1.006 93 Y HN -0.162 nan 8.280 nan 0.000 0.518 94 L N 1.031 122.339 121.223 0.141 0.000 2.046 94 L HA -0.158 4.182 4.340 0.000 0.000 0.208 94 L C 2.298 179.188 176.870 0.033 0.000 1.077 94 L CA 1.826 56.707 54.840 0.068 0.000 0.747 94 L CB -0.773 41.305 42.059 0.031 0.000 0.896 94 L HN 0.145 nan 8.230 nan 0.000 0.432 95 K N -0.646 119.761 120.400 0.012 0.000 2.063 95 K HA -0.274 4.046 4.320 0.000 0.000 0.208 95 K C 2.093 178.695 176.600 0.002 0.000 1.048 95 K CA 1.798 58.084 56.287 -0.002 0.000 0.928 95 K CB -0.091 32.397 32.500 -0.021 0.000 0.713 95 K HN 0.371 nan 8.250 nan 0.000 0.442 96 E N 0.418 120.618 120.200 0.000 0.000 2.107 96 E HA -0.104 4.246 4.350 0.000 0.000 0.191 96 E C 1.797 178.411 176.600 0.023 0.000 0.982 96 E CA 1.078 57.481 56.400 0.006 0.000 0.809 96 E CB -0.110 29.588 29.700 -0.003 0.000 0.756 96 E HN 0.137 nan 8.360 nan 0.000 0.459 97 V N 0.814 120.751 119.914 0.038 0.000 2.343 97 V HA -0.246 3.874 4.120 0.000 0.000 0.247 97 V C 2.363 178.472 176.094 0.026 0.000 1.051 97 V CA 1.842 64.164 62.300 0.036 0.000 1.036 97 V CB -0.424 31.426 31.823 0.045 0.000 0.654 97 V HN 0.333 nan 8.190 nan 0.000 0.451 98 I N -0.621 119.963 120.570 0.023 0.000 2.252 98 I HA -0.224 3.946 4.170 0.000 0.000 0.245 98 I C 2.723 178.853 176.117 0.022 0.000 1.102 98 I CA 1.495 62.807 61.300 0.020 0.000 1.385 98 I CB -0.455 37.554 38.000 0.016 0.000 1.064 98 I HN 0.202 nan 8.210 nan 0.000 0.414 99 R N 1.149 121.661 120.500 0.020 0.000 2.081 99 R HA -0.195 4.145 4.340 0.000 0.000 0.235 99 R C 2.150 178.467 176.300 0.030 0.000 1.131 99 R CA 1.688 57.802 56.100 0.023 0.000 0.960 99 R CB -0.065 30.245 30.300 0.017 0.000 0.856 99 R HN 0.394 nan 8.270 nan 0.000 0.436 100 E N -0.318 119.897 120.200 0.025 0.000 2.051 100 E HA -0.241 4.109 4.350 0.000 0.000 0.192 100 E C 2.126 178.743 176.600 0.027 0.000 0.991 100 E CA 1.270 57.683 56.400 0.022 0.000 0.799 100 E CB -0.105 29.604 29.700 0.014 0.000 0.748 100 E HN 0.256 nan 8.360 nan 0.000 0.449 101 R N 0.962 121.478 120.500 0.026 0.000 2.081 101 R HA -0.135 4.205 4.340 0.000 0.000 0.235 101 R C 1.982 178.307 176.300 0.043 0.000 1.131 101 R CA 1.183 57.300 56.100 0.029 0.000 0.960 101 R CB 0.161 30.475 30.300 0.024 0.000 0.856 101 R HN -0.083 nan 8.270 nan 0.000 0.436 102 K N 0.839 121.265 120.400 0.043 0.000 2.057 102 K HA -0.207 4.113 4.320 0.000 0.000 0.207 102 K C 1.888 178.536 176.600 0.079 0.000 1.049 102 K CA 1.699 58.016 56.287 0.050 0.000 0.931 102 K CB -0.308 32.216 32.500 0.040 0.000 0.714 102 K HN 0.438 nan 8.250 nan 0.000 0.440 103 E N 1.043 121.298 120.200 0.091 0.000 2.085 103 E HA -0.187 4.163 4.350 0.000 0.000 0.194 103 E C 2.008 178.740 176.600 0.220 0.000 0.994 103 E CA 1.054 57.548 56.400 0.157 0.000 0.801 103 E CB 0.139 29.917 29.700 0.130 0.000 0.743 103 E HN 0.204 nan 8.360 nan 0.000 0.453 104 R N 0.237 120.812 120.500 0.125 0.000 2.075 104 R HA -0.116 4.224 4.340 0.000 0.000 0.232 104 R C 2.345 178.737 176.300 0.153 0.000 1.126 104 R CA 1.562 57.732 56.100 0.116 0.000 0.963 104 R CB -0.210 30.115 30.300 0.042 0.000 0.858 104 R HN 0.318 nan 8.270 nan 0.000 0.435 105 E N 0.374 120.639 120.200 0.109 0.000 2.110 105 E HA -0.169 4.181 4.350 0.000 0.000 0.193 105 E C 1.929 178.587 176.600 0.096 0.000 0.988 105 E CA 0.761 57.213 56.400 0.087 0.000 0.804 105 E CB 0.085 29.819 29.700 0.057 0.000 0.745 105 E HN 0.265 nan 8.360 nan 0.000 0.458 106 E N 0.239 120.505 120.200 0.110 0.000 2.031 106 E HA -0.182 4.168 4.350 0.000 0.000 0.193 106 E C 1.761 178.395 176.600 0.058 0.000 0.994 106 E CA 0.926 57.361 56.400 0.058 0.000 0.800 106 E CB -0.398 29.326 29.700 0.039 0.000 0.752 106 E HN 0.388 nan 8.360 nan 0.000 0.447 107 W N 1.227 122.528 121.300 0.002 0.000 2.325 107 W HA -0.157 4.503 4.660 0.000 0.000 0.299 107 W C 2.444 178.964 176.519 0.002 0.000 1.215 107 W CA 1.713 59.059 57.345 0.002 0.000 1.244 107 W CB -0.402 29.059 29.460 0.002 0.000 1.140 107 W HN 0.099 nan 8.180 nan 0.000 0.523 108 A N -0.327 122.625 122.820 0.219 0.000 2.121 108 A HA -0.136 4.184 4.320 0.000 0.000 0.218 108 A C 1.879 179.507 177.584 0.073 0.000 1.154 108 A CA 1.331 53.447 52.037 0.132 0.000 0.679 108 A CB -0.387 18.671 19.000 0.097 0.000 0.795 108 A HN 0.311 nan 8.150 nan 0.000 0.458 109 K N 0.080 120.506 120.400 0.044 0.000 2.211 109 K HA 0.051 4.371 4.320 0.000 0.000 0.201 109 K C 0.507 177.096 176.600 -0.018 0.000 1.052 109 K CA 0.157 56.449 56.287 0.009 0.000 0.973 109 K CB 0.028 32.526 32.500 -0.003 0.000 0.766 109 K HN 0.378 nan 8.250 nan 0.000 0.466 110 K N 0.000 120.367 120.400 -0.054 0.000 2.780 110 K HA 0.000 4.320 4.320 0.000 0.000 0.191 110 K CA 0.000 56.229 56.287 -0.097 0.000 0.838 110 K CB 0.000 32.374 32.500 -0.209 0.000 1.064 110 K HN 0.000 nan 8.250 nan 0.000 0.543