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 1yvk_1_A DATA FIRST_RESID 5 DATA SEQUENCE KLRIELGEET NDELYDLLLL ADPSKDIVDE YLERGECYTA WAGDELAGVY DATA SEQUENCE VLLKTRPQTV EIVNIAVKES LQKKGFGKQL VLDAIEKAKK LGADTIEIGT DATA SEQUENCE GNSSIHQLSL YQKCGFRIQA IDHDFFLRHY DEDIFENGIQ CRDXVRLYLD DATA SEQUENCE LL 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 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.665 176.600 0.108 0.000 0.988 5 K CA 0.000 56.362 56.287 0.125 0.000 0.838 5 K CB 0.000 32.618 32.500 0.196 0.000 1.064 6 L N 3.740 125.040 121.223 0.128 0.000 2.593 6 L HA 0.019 4.359 4.340 -0.000 0.000 0.287 6 L C 0.173 177.068 176.870 0.042 0.000 1.243 6 L CA 1.156 56.020 54.840 0.041 0.000 0.890 6 L CB 0.134 42.208 42.059 0.025 0.000 1.134 6 L HN 0.201 nan 8.230 nan 0.000 0.502 7 R N 5.484 125.998 120.500 0.025 0.000 2.215 7 R HA 0.453 4.793 4.340 -0.000 0.000 0.337 7 R C -0.915 175.344 176.300 -0.067 0.000 1.010 7 R CA -0.449 55.648 56.100 -0.006 0.000 0.871 7 R CB 0.236 30.534 30.300 -0.002 0.000 1.134 7 R HN 0.613 nan 8.270 nan 0.000 0.477 8 I N 4.741 125.285 120.570 -0.045 0.000 2.359 8 I HA 0.274 4.444 4.170 -0.000 0.000 0.294 8 I C 0.011 176.069 176.117 -0.098 0.000 0.987 8 I CA -0.400 60.869 61.300 -0.052 0.000 1.225 8 I CB 1.656 39.709 38.000 0.089 0.000 1.366 8 I HN 0.646 nan 8.210 nan 0.000 0.466 9 E N 5.579 125.650 120.200 -0.215 0.000 2.413 9 E HA 0.447 4.797 4.350 -0.000 0.000 0.277 9 E C -1.222 175.187 176.600 -0.319 0.000 0.958 9 E CA -1.105 55.147 56.400 -0.247 0.000 0.779 9 E CB 2.152 31.618 29.700 -0.391 0.000 1.278 9 E HN 0.296 nan 8.360 nan 0.000 0.456 10 L N 0.971 121.954 121.223 -0.399 0.000 2.503 10 L HA 0.381 4.721 4.340 -0.000 0.000 0.287 10 L C 0.096 176.722 176.870 -0.406 0.000 1.252 10 L CA 1.289 55.762 54.840 -0.612 0.000 0.835 10 L CB 0.571 42.330 42.059 -0.500 0.000 1.099 10 L HN 0.752 nan 8.230 nan 0.000 0.516 11 G N 1.818 110.393 108.800 -0.375 0.000 2.620 11 G HA2 0.582 4.542 3.960 -0.000 0.000 0.301 11 G HA3 0.582 4.542 3.960 -0.000 0.000 0.301 11 G C -0.687 174.116 174.900 -0.161 0.000 1.347 11 G CA 0.050 45.028 45.100 -0.203 0.000 0.971 11 G HN 0.699 nan 8.290 nan 0.000 0.488 12 E N -0.337 119.807 120.200 -0.094 0.000 2.633 12 E HA 0.154 4.504 4.350 -0.000 0.000 0.214 12 E C -0.059 176.519 176.600 -0.036 0.000 0.898 12 E CA -0.035 56.323 56.400 -0.070 0.000 1.422 12 E CB 0.693 30.354 29.700 -0.066 0.000 1.398 12 E HN 0.299 nan 8.360 nan 0.000 0.752 13 E N 1.802 121.994 120.200 -0.014 0.000 2.129 13 E HA 0.304 4.654 4.350 -0.000 0.000 0.268 13 E C -0.601 176.007 176.600 0.013 0.000 0.900 13 E CA -0.312 56.094 56.400 0.011 0.000 0.755 13 E CB 1.598 31.316 29.700 0.031 0.000 1.117 13 E HN 0.207 nan 8.360 nan 0.000 0.410 14 T N 1.239 115.802 114.554 0.015 0.000 2.799 14 T HA 0.592 4.942 4.350 -0.000 0.000 0.286 14 T C 0.016 174.802 174.700 0.143 0.000 0.973 14 T CA -0.854 61.248 62.100 0.002 0.000 1.035 14 T CB 0.391 69.207 68.868 -0.087 0.000 0.932 14 T HN 0.446 nan 8.240 nan 0.000 0.469 15 N N 1.182 119.971 118.700 0.148 0.000 2.455 15 N HA 0.403 5.143 4.740 -0.000 0.000 0.278 15 N C 0.038 175.689 175.510 0.236 0.000 1.291 15 N CA -0.986 52.166 53.050 0.169 0.000 0.780 15 N CB 0.946 39.478 38.487 0.074 0.000 1.520 15 N HN 0.253 nan 8.380 nan 0.000 0.486 16 D N -0.036 120.459 120.400 0.158 0.000 2.149 16 D HA -0.256 4.384 4.640 -0.000 0.000 0.194 16 D C 1.101 177.476 176.300 0.124 0.000 1.001 16 D CA 1.517 55.596 54.000 0.133 0.000 0.849 16 D CB -0.051 40.778 40.800 0.048 0.000 0.939 16 D HN 0.817 nan 8.370 nan 0.000 0.449 17 E N 0.004 120.246 120.200 0.069 0.000 2.110 17 E HA -0.136 4.214 4.350 -0.000 0.000 0.193 17 E C 2.242 178.872 176.600 0.049 0.000 0.988 17 E CA 0.413 56.833 56.400 0.035 0.000 0.804 17 E CB -0.064 29.624 29.700 -0.020 0.000 0.745 17 E HN 0.254 nan 8.360 nan 0.000 0.458 18 L N -0.435 120.823 121.223 0.058 0.000 2.095 18 L HA -0.111 4.229 4.340 -0.000 0.000 0.204 18 L C 2.004 178.882 176.870 0.013 0.000 1.080 18 L CA 0.797 55.648 54.840 0.020 0.000 0.759 18 L CB -0.170 41.871 42.059 -0.031 0.000 0.914 18 L HN 0.234 nan 8.230 nan 0.000 0.439 19 Y N 0.413 120.729 120.300 0.026 0.000 2.315 19 Y HA -0.311 4.239 4.550 -0.000 0.000 0.288 19 Y C 2.303 178.225 175.900 0.037 0.000 1.154 19 Y CA 1.439 59.554 58.100 0.026 0.000 1.229 19 Y CB -0.215 38.252 38.460 0.012 0.000 0.980 19 Y HN 0.303 nan 8.280 nan 0.000 0.540 20 D N -0.346 120.161 120.400 0.179 0.000 2.123 20 D HA -0.161 4.479 4.640 -0.000 0.000 0.196 20 D C 1.983 178.347 176.300 0.107 0.000 0.992 20 D CA 1.200 55.273 54.000 0.122 0.000 0.833 20 D CB -0.265 40.587 40.800 0.085 0.000 0.954 20 D HN 0.215 nan 8.370 nan 0.000 0.455 21 L N 0.105 121.383 121.223 0.093 0.000 2.023 21 L HA -0.029 4.311 4.340 -0.000 0.000 0.205 21 L C 2.468 179.401 176.870 0.105 0.000 1.073 21 L CA 0.925 55.821 54.840 0.093 0.000 0.745 21 L CB -0.763 41.346 42.059 0.085 0.000 0.900 21 L HN 0.041 nan 8.230 nan 0.000 0.435 22 L N -1.295 119.981 121.223 0.089 0.000 2.127 22 L HA -0.232 4.108 4.340 -0.000 0.000 0.211 22 L C 2.160 179.118 176.870 0.145 0.000 1.089 22 L CA 0.667 55.570 54.840 0.104 0.000 0.757 22 L CB -0.484 41.586 42.059 0.018 0.000 0.899 22 L HN 0.242 nan 8.230 nan 0.000 0.434 23 L N -0.925 120.388 121.223 0.150 0.000 2.492 23 L HA -0.051 4.289 4.340 -0.000 0.000 0.223 23 L C 2.136 179.090 176.870 0.139 0.000 1.132 23 L CA 1.117 56.050 54.840 0.156 0.000 0.850 23 L CB -0.345 41.808 42.059 0.157 0.000 0.966 23 L HN 0.164 nan 8.230 nan 0.000 0.454 24 L N -1.382 119.917 121.223 0.127 0.000 2.093 24 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 24 L C 2.506 179.450 176.870 0.124 0.000 1.085 24 L CA 1.166 56.075 54.840 0.115 0.000 0.755 24 L CB -0.565 41.557 42.059 0.106 0.000 0.904 24 L HN 0.305 nan 8.230 nan 0.000 0.435 25 A N -1.448 121.455 122.820 0.140 0.000 1.862 25 A HA -0.073 4.247 4.320 -0.000 0.000 0.211 25 A C 0.936 178.623 177.584 0.173 0.000 1.220 25 A CA 0.634 52.759 52.037 0.146 0.000 0.616 25 A CB -0.086 19.002 19.000 0.146 0.000 0.878 25 A HN 0.217 nan 8.150 nan 0.000 0.453 26 D N -0.863 119.658 120.400 0.202 0.000 2.427 26 D HA 0.403 5.043 4.640 -0.000 0.000 0.226 26 D C -2.057 174.370 176.300 0.212 0.000 1.076 26 D CA -1.906 52.236 54.000 0.237 0.000 0.849 26 D CB 1.513 42.495 40.800 0.304 0.000 1.052 26 D HN -0.057 nan 8.370 nan 0.000 0.515 27 P HA -0.107 nan 4.420 nan 0.000 0.215 27 P C 0.391 177.781 177.300 0.150 0.000 1.157 27 P CA 0.688 63.897 63.100 0.181 0.000 0.868 27 P CB 0.189 32.015 31.700 0.211 0.000 0.788 28 S N 0.064 115.855 115.700 0.152 0.000 2.611 28 S HA -0.049 4.421 4.470 -0.000 0.000 0.317 28 S C 1.360 176.011 174.600 0.084 0.000 1.208 28 S CA -0.179 58.077 58.200 0.092 0.000 1.217 28 S CB -0.633 62.605 63.200 0.062 0.000 1.085 28 S HN 0.000 nan 8.310 nan 0.000 0.529 29 K N 3.831 124.272 120.400 0.067 0.000 2.147 29 K HA -0.129 4.191 4.320 -0.000 0.000 0.205 29 K C 1.055 177.674 176.600 0.032 0.000 1.049 29 K CA 1.665 57.995 56.287 0.071 0.000 0.936 29 K CB -0.030 32.491 32.500 0.034 0.000 0.722 29 K HN 0.677 nan 8.250 nan 0.000 0.446 30 D N 1.008 121.413 120.400 0.009 0.000 2.088 30 D HA -0.203 4.437 4.640 -0.000 0.000 0.191 30 D C 1.984 178.269 176.300 -0.024 0.000 0.992 30 D CA 1.509 55.503 54.000 -0.010 0.000 0.831 30 D CB -0.335 40.456 40.800 -0.015 0.000 0.973 30 D HN 0.271 nan 8.370 nan 0.000 0.447 31 I N 1.182 121.753 120.570 0.001 0.000 2.248 31 I HA -0.248 3.922 4.170 -0.000 0.000 0.248 31 I C 2.557 178.606 176.117 -0.113 0.000 1.107 31 I CA 0.609 61.930 61.300 0.035 0.000 1.373 31 I CB -0.266 37.812 38.000 0.130 0.000 1.055 31 I HN -0.115 nan 8.210 nan 0.000 0.418 32 V N 0.704 120.496 119.914 -0.203 0.000 2.255 32 V HA -0.322 3.798 4.120 -0.000 0.000 0.247 32 V C 2.148 177.820 176.094 -0.705 0.000 1.051 32 V CA 2.125 64.027 62.300 -0.663 0.000 1.018 32 V CB -0.682 31.015 31.823 -0.210 0.000 0.641 32 V HN 0.430 nan 8.190 nan 0.000 0.445 33 D N -0.614 119.631 120.400 -0.260 0.000 2.149 33 D HA -0.181 4.459 4.640 -0.000 0.000 0.198 33 D C 2.207 178.408 176.300 -0.165 0.000 0.990 33 D CA 1.115 55.025 54.000 -0.150 0.000 0.839 33 D CB -0.121 40.667 40.800 -0.020 0.000 0.948 33 D HN 0.442 nan 8.370 nan 0.000 0.460 34 E N 0.846 120.956 120.200 -0.150 0.000 2.012 34 E HA -0.191 4.159 4.350 -0.000 0.000 0.197 34 E C 2.278 178.879 176.600 0.002 0.000 1.007 34 E CA 1.136 57.509 56.400 -0.045 0.000 0.816 34 E CB -0.287 29.424 29.700 0.019 0.000 0.762 34 E HN 0.511 nan 8.360 nan 0.000 0.451 35 Y N -0.313 120.004 120.300 0.028 0.000 2.516 35 Y HA 0.043 4.593 4.550 -0.000 0.000 0.291 35 Y C 2.003 177.917 175.900 0.022 0.000 1.131 35 Y CA 0.179 58.296 58.100 0.028 0.000 1.281 35 Y CB -0.477 38.004 38.460 0.034 0.000 1.013 35 Y HN -0.004 nan 8.280 nan 0.000 0.554 36 L N 1.027 122.142 121.223 -0.179 0.000 2.141 36 L HA -0.121 4.219 4.340 -0.000 0.000 0.209 36 L C 2.303 179.161 176.870 -0.020 0.000 1.094 36 L CA 2.074 56.851 54.840 -0.105 0.000 0.763 36 L CB -0.668 41.244 42.059 -0.246 0.000 0.908 36 L HN 0.504 nan 8.230 nan 0.000 0.437 37 E N 0.083 120.273 120.200 -0.018 0.000 2.038 37 E HA -0.189 4.161 4.350 -0.000 0.000 0.190 37 E C 2.156 178.774 176.600 0.030 0.000 0.967 37 E CA 0.319 56.720 56.400 0.001 0.000 0.816 37 E CB -0.241 29.456 29.700 -0.004 0.000 0.784 37 E HN 0.287 nan 8.360 nan 0.000 0.456 38 R N 0.571 121.101 120.500 0.051 0.000 2.241 38 R HA -0.042 4.298 4.340 -0.000 0.000 0.224 38 R C 0.658 177.006 176.300 0.081 0.000 1.101 38 R CA 0.969 57.106 56.100 0.062 0.000 0.995 38 R CB -0.201 30.142 30.300 0.072 0.000 0.870 38 R HN 0.098 nan 8.270 nan 0.000 0.463 39 G N -0.256 108.610 108.800 0.109 0.000 2.597 39 G HA2 0.258 4.218 3.960 -0.000 0.000 0.317 39 G HA3 0.258 4.218 3.960 -0.000 0.000 0.317 39 G C -1.493 173.471 174.900 0.106 0.000 1.230 39 G CA -0.533 44.643 45.100 0.126 0.000 0.996 39 G HN 0.075 nan 8.290 nan 0.000 0.490 40 E N -0.815 119.465 120.200 0.133 0.000 2.146 40 E HA 0.397 4.747 4.350 -0.000 0.000 0.282 40 E C -0.766 175.931 176.600 0.161 0.000 0.989 40 E CA -0.445 56.034 56.400 0.131 0.000 0.799 40 E CB 1.159 31.011 29.700 0.254 0.000 1.088 40 E HN 0.482 nan 8.360 nan 0.000 0.397 41 C N 6.679 125.987 119.300 0.013 0.000 2.281 41 C HA 0.550 5.010 4.460 -0.000 0.000 0.325 41 C C -0.980 173.909 174.990 -0.169 0.000 1.282 41 C CA -0.478 58.529 59.018 -0.018 0.000 1.640 41 C CB -1.210 26.500 27.740 -0.049 0.000 2.288 41 C HN 0.715 nan 8.230 nan 0.000 0.507 42 Y N 3.453 123.494 120.300 -0.430 0.000 2.420 42 Y HA 0.582 5.132 4.550 -0.000 0.000 0.334 42 Y C 1.018 176.690 175.900 -0.379 0.000 1.094 42 Y CA -0.409 57.399 58.100 -0.485 0.000 1.126 42 Y CB 2.081 40.060 38.460 -0.801 0.000 1.217 42 Y HN 0.698 nan 8.280 nan 0.000 0.462 43 T N -0.353 114.125 114.554 -0.128 0.000 2.863 43 T HA 0.846 5.196 4.350 -0.000 0.000 0.285 43 T C -0.733 173.916 174.700 -0.085 0.000 1.009 43 T CA -1.002 61.082 62.100 -0.026 0.000 0.989 43 T CB 1.658 70.599 68.868 0.121 0.000 1.004 43 T HN 0.761 nan 8.240 nan 0.000 0.455 44 A N 2.790 125.663 122.820 0.090 0.000 2.287 44 A HA 0.685 5.005 4.320 -0.000 0.000 0.317 44 A C -1.172 176.585 177.584 0.288 0.000 1.220 44 A CA -0.897 51.187 52.037 0.078 0.000 0.835 44 A CB 0.479 19.539 19.000 0.100 0.000 1.180 44 A HN 0.735 nan 8.150 nan 0.000 0.500 45 W N 0.889 122.156 121.300 -0.056 0.000 2.627 45 W HA 0.642 5.302 4.660 0.000 0.000 0.339 45 W C 0.046 176.502 176.519 -0.105 0.000 1.058 45 W CA -1.420 55.879 57.345 -0.077 0.000 1.223 45 W CB 1.884 31.316 29.460 -0.046 0.000 1.389 45 W HN 0.834 nan 8.180 nan 0.000 0.541 46 A N 2.369 125.242 122.820 0.088 0.000 2.923 46 A HA 0.664 4.984 4.320 -0.000 0.000 0.343 46 A C 0.751 178.356 177.584 0.036 0.000 1.199 46 A CA 0.348 52.379 52.037 -0.010 0.000 0.878 46 A CB -0.359 18.542 19.000 -0.165 0.000 1.104 46 A HN 1.329 nan 8.150 nan 0.000 0.483 47 G N 0.989 109.842 108.800 0.088 0.000 3.298 47 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.260 47 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.260 47 G C 0.328 175.276 174.900 0.080 0.000 1.681 47 G CA 0.489 45.633 45.100 0.072 0.000 1.094 47 G HN 0.461 nan 8.290 nan 0.000 0.575 48 D N 1.270 121.667 120.400 -0.005 0.000 2.500 48 D HA 0.190 4.830 4.640 -0.000 0.000 0.218 48 D C 0.619 176.784 176.300 -0.224 0.000 1.140 48 D CA 0.181 54.123 54.000 -0.098 0.000 0.830 48 D CB 1.309 42.062 40.800 -0.078 0.000 1.055 48 D HN 0.522 nan 8.370 nan 0.000 0.512 49 E N 1.379 121.489 120.200 -0.149 0.000 2.266 49 E HA 0.200 4.550 4.350 -0.000 0.000 0.277 49 E C -0.578 175.895 176.600 -0.212 0.000 1.018 49 E CA -0.759 55.538 56.400 -0.171 0.000 0.840 49 E CB 1.329 30.977 29.700 -0.086 0.000 1.082 49 E HN -0.137 nan 8.360 nan 0.000 0.395 50 L N 5.171 126.241 121.223 -0.255 0.000 2.454 50 L HA 0.190 4.530 4.340 -0.000 0.000 0.284 50 L C 0.560 177.406 176.870 -0.040 0.000 1.139 50 L CA 0.466 55.194 54.840 -0.187 0.000 0.911 50 L CB 0.018 41.974 42.059 -0.171 0.000 1.262 50 L HN 0.733 nan 8.230 nan 0.000 0.453 51 A N 4.057 126.876 122.820 -0.002 0.000 1.825 51 A HA 0.438 4.758 4.320 -0.000 0.000 0.214 51 A C 1.093 178.684 177.584 0.010 0.000 1.206 51 A CA 1.207 53.195 52.037 -0.082 0.000 0.609 51 A CB -0.910 17.921 19.000 -0.283 0.000 0.851 51 A HN 0.795 nan 8.150 nan 0.000 0.445 52 G N -3.137 105.707 108.800 0.072 0.000 2.782 52 G HA2 0.526 4.486 3.960 -0.000 0.000 0.304 52 G HA3 0.526 4.486 3.960 -0.000 0.000 0.304 52 G C -1.461 173.530 174.900 0.153 0.000 1.315 52 G CA 0.305 45.478 45.100 0.122 0.000 0.791 52 G HN 1.210 nan 8.290 nan 0.000 0.519 53 V N -0.617 119.399 119.914 0.170 0.000 3.225 53 V HA 0.816 4.936 4.120 -0.000 0.000 0.293 53 V C -2.207 174.027 176.094 0.233 0.000 1.405 53 V CA -0.782 61.606 62.300 0.146 0.000 1.038 53 V CB 2.106 33.985 31.823 0.093 0.000 1.123 53 V HN 1.730 nan 8.190 nan 0.000 0.447 54 Y N 2.654 123.021 120.300 0.112 0.000 2.558 54 Y HA 0.845 5.395 4.550 -0.000 0.000 0.333 54 Y C -1.801 174.172 175.900 0.122 0.000 1.125 54 Y CA -1.203 56.951 58.100 0.089 0.000 1.039 54 Y CB 1.385 39.871 38.460 0.043 0.000 1.331 54 Y HN 0.431 nan 8.280 nan 0.000 0.456 55 V N 4.505 124.585 119.914 0.277 0.000 2.495 55 V HA 0.457 4.577 4.120 -0.000 0.000 0.298 55 V C -0.446 175.782 176.094 0.222 0.000 1.031 55 V CA -0.861 61.570 62.300 0.218 0.000 0.871 55 V CB 1.794 33.772 31.823 0.258 0.000 0.988 55 V HN 0.846 nan 8.190 nan 0.000 0.432 56 L N 5.205 126.559 121.223 0.219 0.000 2.277 56 L HA 0.508 4.848 4.340 -0.000 0.000 0.284 56 L C -0.758 176.180 176.870 0.114 0.000 1.028 56 L CA -0.459 54.475 54.840 0.156 0.000 0.835 56 L CB 1.397 43.555 42.059 0.165 0.000 1.215 56 L HN 0.506 nan 8.230 nan 0.000 0.425 57 L N 4.750 126.008 121.223 0.058 0.000 2.331 57 L HA 0.430 4.770 4.340 -0.000 0.000 0.275 57 L C -0.482 176.411 176.870 0.039 0.000 1.022 57 L CA -0.250 54.622 54.840 0.053 0.000 0.812 57 L CB 1.397 43.464 42.059 0.014 0.000 1.257 57 L HN 0.365 nan 8.230 nan 0.000 0.435 58 K N 3.134 123.561 120.400 0.045 0.000 2.234 58 K HA 0.390 4.710 4.320 -0.000 0.000 0.277 58 K C 0.195 176.812 176.600 0.028 0.000 1.038 58 K CA -0.088 56.220 56.287 0.035 0.000 0.888 58 K CB 1.120 33.643 32.500 0.038 0.000 1.091 58 K HN 0.838 nan 8.250 nan 0.000 0.467 59 T N 0.555 115.121 114.554 0.021 0.000 2.757 59 T HA 0.157 4.507 4.350 -0.000 0.000 0.179 59 T C 0.765 175.476 174.700 0.017 0.000 0.705 59 T CA -0.491 61.619 62.100 0.018 0.000 1.952 59 T CB -0.150 68.724 68.868 0.011 0.000 2.670 59 T HN 0.405 nan 8.240 nan 0.000 0.404 60 R N 2.227 122.736 120.500 0.014 0.000 2.801 60 R HA 0.330 4.670 4.340 -0.000 0.000 0.273 60 R C -2.514 173.794 176.300 0.013 0.000 1.080 60 R CA -1.440 54.667 56.100 0.012 0.000 1.197 60 R CB -0.693 29.611 30.300 0.007 0.000 1.109 60 R HN 0.358 nan 8.270 nan 0.000 0.535 61 P HA -0.093 nan 4.420 nan 0.000 0.265 61 P C -0.468 176.838 177.300 0.011 0.000 1.193 61 P CA 0.551 63.657 63.100 0.010 0.000 0.765 61 P CB 0.519 32.224 31.700 0.008 0.000 0.823 62 Q N -1.638 118.169 119.800 0.012 0.000 2.332 62 Q HA -0.193 4.147 4.340 -0.000 0.000 0.222 62 Q C -0.360 175.649 176.000 0.015 0.000 0.758 62 Q CA 1.566 57.376 55.803 0.012 0.000 1.355 62 Q CB -2.533 26.210 28.738 0.009 0.000 1.705 62 Q HN 0.507 nan 8.270 nan 0.000 0.638 63 T N 0.035 114.599 114.554 0.017 0.000 2.807 63 T HA 0.631 4.981 4.350 -0.000 0.000 0.279 63 T C -0.632 174.082 174.700 0.023 0.000 0.993 63 T CA -0.403 61.710 62.100 0.022 0.000 0.970 63 T CB 2.545 71.425 68.868 0.021 0.000 0.950 63 T HN 0.075 nan 8.240 nan 0.000 0.441 64 V N 2.906 122.836 119.914 0.027 0.000 2.769 64 V HA 0.722 4.842 4.120 -0.000 0.000 0.312 64 V C -0.880 175.229 176.094 0.026 0.000 1.061 64 V CA -0.723 61.593 62.300 0.026 0.000 0.931 64 V CB 1.952 33.792 31.823 0.027 0.000 1.010 64 V HN 0.963 nan 8.190 nan 0.000 0.433 65 E N 4.352 124.557 120.200 0.009 0.000 2.288 65 E HA 0.493 4.843 4.350 -0.000 0.000 0.268 65 E C -1.117 175.456 176.600 -0.044 0.000 0.885 65 E CA -0.838 55.552 56.400 -0.017 0.000 0.767 65 E CB 2.009 31.684 29.700 -0.041 0.000 1.220 65 E HN 0.702 nan 8.360 nan 0.000 0.427 66 I N 5.667 126.185 120.570 -0.088 0.000 2.227 66 I HA 0.045 4.215 4.170 -0.000 0.000 0.297 66 I C 1.385 177.410 176.117 -0.154 0.000 1.173 66 I CA -0.290 60.949 61.300 -0.102 0.000 1.356 66 I CB 0.385 38.278 38.000 -0.179 0.000 1.485 66 I HN 0.505 nan 8.210 nan 0.000 0.604 67 V N 1.654 121.455 119.914 -0.188 0.000 3.026 67 V HA -0.032 4.088 4.120 -0.000 0.000 0.265 67 V C 0.653 176.544 176.094 -0.339 0.000 1.121 67 V CA 1.018 63.101 62.300 -0.361 0.000 1.142 67 V CB -0.980 30.433 31.823 -0.683 0.000 0.730 67 V HN 0.839 nan 8.190 nan 0.000 0.503 68 N N -0.900 117.721 118.700 -0.132 0.000 2.647 68 N HA 0.492 5.232 4.740 -0.000 0.000 0.259 68 N C -1.717 173.861 175.510 0.112 0.000 1.098 68 N CA -0.435 52.628 53.050 0.022 0.000 0.984 68 N CB 2.246 40.826 38.487 0.155 0.000 1.683 68 N HN 0.366 nan 8.380 nan 0.000 0.501 69 I N 1.707 122.348 120.570 0.119 0.000 2.722 69 I HA 0.864 5.034 4.170 -0.000 0.000 0.292 69 I C -1.677 174.534 176.117 0.156 0.000 1.267 69 I CA -0.406 60.991 61.300 0.161 0.000 1.036 69 I CB 1.593 39.656 38.000 0.105 0.000 1.281 69 I HN 0.755 nan 8.210 nan 0.000 0.423 70 A N 5.859 128.781 122.820 0.170 0.000 2.612 70 A HA 0.853 5.173 4.320 -0.000 0.000 0.293 70 A C -2.067 175.610 177.584 0.156 0.000 1.075 70 A CA -0.537 51.590 52.037 0.151 0.000 0.680 70 A CB 2.032 21.114 19.000 0.136 0.000 1.279 70 A HN 0.479 nan 8.150 nan 0.000 0.411 71 V N 1.069 121.072 119.914 0.148 0.000 2.760 71 V HA 0.393 4.513 4.120 -0.000 0.000 0.309 71 V C 0.036 176.210 176.094 0.133 0.000 1.077 71 V CA -0.916 61.477 62.300 0.156 0.000 0.910 71 V CB 1.937 33.886 31.823 0.209 0.000 1.008 71 V HN 0.982 nan 8.190 nan 0.000 0.424 72 K N 2.943 123.411 120.400 0.113 0.000 2.504 72 K HA -0.012 4.308 4.320 -0.000 0.000 0.278 72 K C 1.338 177.999 176.600 0.101 0.000 1.025 72 K CA 0.374 56.715 56.287 0.090 0.000 1.093 72 K CB 0.421 32.960 32.500 0.065 0.000 0.873 72 K HN 0.744 nan 8.250 nan 0.000 0.483 73 E N 1.418 121.667 120.200 0.081 0.000 2.086 73 E HA -0.246 4.104 4.350 -0.000 0.000 0.200 73 E C 1.369 178.011 176.600 0.071 0.000 1.012 73 E CA 1.995 58.437 56.400 0.071 0.000 0.812 73 E CB -0.118 29.614 29.700 0.053 0.000 0.743 73 E HN 0.753 nan 8.360 nan 0.000 0.453 74 S N -0.069 115.671 115.700 0.067 0.000 2.660 74 S HA 0.021 4.491 4.470 -0.000 0.000 0.228 74 S C 1.555 176.215 174.600 0.099 0.000 0.966 74 S CA 0.472 58.712 58.200 0.066 0.000 0.940 74 S CB -0.026 63.204 63.200 0.050 0.000 0.773 74 S HN 0.180 nan 8.310 nan 0.000 0.535 75 L N -0.024 121.285 121.223 0.143 0.000 3.327 75 L HA 0.247 4.587 4.340 -0.000 0.000 0.299 75 L C 0.811 177.866 176.870 0.310 0.000 1.201 75 L CA -0.378 54.618 54.840 0.259 0.000 1.059 75 L CB 0.201 42.424 42.059 0.273 0.000 1.488 75 L HN 0.383 nan 8.230 nan 0.000 0.609 76 Q N 0.279 120.195 119.800 0.193 0.000 2.396 76 Q HA 0.190 4.530 4.340 -0.000 0.000 0.221 76 Q C -0.077 175.956 176.000 0.054 0.000 1.025 76 Q CA -0.418 55.479 55.803 0.158 0.000 0.946 76 Q CB 0.688 29.503 28.738 0.128 0.000 1.224 76 Q HN -0.103 nan 8.270 nan 0.000 0.539 77 K N -0.544 119.868 120.400 0.020 0.000 3.467 77 K HA -0.161 4.159 4.320 -0.000 0.000 0.309 77 K C 0.013 176.550 176.600 -0.105 0.000 1.350 77 K CA 1.387 57.654 56.287 -0.034 0.000 0.934 77 K CB -1.342 31.129 32.500 -0.047 0.000 1.312 77 K HN 0.830 nan 8.250 nan 0.000 0.461 78 K N -0.060 120.208 120.400 -0.220 0.000 2.358 78 K HA 0.153 4.473 4.320 -0.000 0.000 0.200 78 K C 1.073 177.353 176.600 -0.535 0.000 1.030 78 K CA 0.700 56.739 56.287 -0.412 0.000 1.097 78 K CB 0.850 32.985 32.500 -0.608 0.000 0.862 78 K HN 0.402 nan 8.250 nan 0.000 0.534 79 G N 0.822 109.409 108.800 -0.355 0.000 2.179 79 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.220 79 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.220 79 G C 0.539 175.363 174.900 -0.126 0.000 0.990 79 G CA -0.264 44.702 45.100 -0.224 0.000 0.646 79 G HN 0.188 nan 8.290 nan 0.000 0.517 80 F N 1.613 121.596 119.950 0.055 0.000 2.325 80 F HA 0.192 4.719 4.527 -0.000 0.000 0.299 80 F C 2.670 178.509 175.800 0.066 0.000 1.090 80 F CA 1.272 59.311 58.000 0.065 0.000 1.392 80 F CB -0.904 38.142 39.000 0.078 0.000 1.053 80 F HN 0.239 nan 8.300 nan 0.000 0.521 81 G N 0.171 109.095 108.800 0.207 0.000 2.480 81 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.216 81 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.216 81 G C 1.784 176.744 174.900 0.099 0.000 1.200 81 G CA 1.074 46.260 45.100 0.143 0.000 0.782 81 G HN 0.320 nan 8.290 nan 0.000 0.554 82 K N 0.174 120.612 120.400 0.063 0.000 2.074 82 K HA -0.190 4.130 4.320 -0.000 0.000 0.209 82 K C 2.658 179.291 176.600 0.056 0.000 1.048 82 K CA 1.768 58.083 56.287 0.047 0.000 0.926 82 K CB -0.238 32.275 32.500 0.021 0.000 0.713 82 K HN 0.446 nan 8.250 nan 0.000 0.444 83 Q N 0.357 120.210 119.800 0.089 0.000 2.096 83 Q HA -0.180 4.160 4.340 -0.000 0.000 0.204 83 Q C 2.274 178.309 176.000 0.058 0.000 0.982 83 Q CA 1.733 57.592 55.803 0.093 0.000 0.850 83 Q CB -0.160 28.678 28.738 0.167 0.000 0.901 83 Q HN 0.386 nan 8.270 nan 0.000 0.422 84 L N -0.170 121.095 121.223 0.071 0.000 2.017 84 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 84 L C 2.435 179.166 176.870 -0.231 0.000 1.073 84 L CA 0.822 55.652 54.840 -0.016 0.000 0.745 84 L CB -0.665 41.443 42.059 0.082 0.000 0.894 84 L HN 0.100 nan 8.230 nan 0.000 0.432 85 V N 0.448 120.294 119.914 -0.112 0.000 2.255 85 V HA -0.306 3.814 4.120 -0.000 0.000 0.247 85 V C 2.448 178.491 176.094 -0.085 0.000 1.051 85 V CA 1.826 64.068 62.300 -0.097 0.000 1.018 85 V CB -0.432 31.433 31.823 0.070 0.000 0.641 85 V HN 0.353 nan 8.190 nan 0.000 0.445 86 L N -0.087 121.113 121.223 -0.038 0.000 2.191 86 L HA -0.208 4.132 4.340 -0.000 0.000 0.212 86 L C 2.205 179.028 176.870 -0.079 0.000 1.103 86 L CA 1.878 56.692 54.840 -0.043 0.000 0.769 86 L CB -0.558 41.492 42.059 -0.015 0.000 0.908 86 L HN 0.447 nan 8.230 nan 0.000 0.438 87 D N -0.140 120.194 120.400 -0.110 0.000 2.137 87 D HA -0.097 4.543 4.640 -0.000 0.000 0.202 87 D C 2.232 178.410 176.300 -0.204 0.000 0.970 87 D CA 1.047 54.985 54.000 -0.103 0.000 0.837 87 D CB 0.163 40.950 40.800 -0.023 0.000 0.981 87 D HN 0.188 nan 8.370 nan 0.000 0.475 88 A N 0.289 122.836 122.820 -0.455 0.000 1.978 88 A HA -0.118 4.202 4.320 -0.000 0.000 0.220 88 A C 2.267 179.723 177.584 -0.212 0.000 1.170 88 A CA 0.956 52.690 52.037 -0.505 0.000 0.636 88 A CB -0.810 17.735 19.000 -0.758 0.000 0.810 88 A HN 0.404 nan 8.150 nan 0.000 0.448 89 I N -0.474 120.000 120.570 -0.159 0.000 2.394 89 I HA -0.169 4.001 4.170 -0.000 0.000 0.251 89 I C 2.187 178.244 176.117 -0.100 0.000 1.136 89 I CA 0.965 62.194 61.300 -0.120 0.000 1.425 89 I CB -0.260 37.661 38.000 -0.133 0.000 1.079 89 I HN 0.276 nan 8.210 nan 0.000 0.425 90 E N 0.938 121.083 120.200 -0.091 0.000 2.112 90 E HA -0.106 4.244 4.350 -0.000 0.000 0.190 90 E C 2.087 178.655 176.600 -0.052 0.000 0.979 90 E CA 0.731 57.095 56.400 -0.061 0.000 0.814 90 E CB -0.181 29.493 29.700 -0.044 0.000 0.762 90 E HN 0.353 nan 8.360 nan 0.000 0.460 91 K N 0.981 121.334 120.400 -0.078 0.000 2.097 91 K HA -0.006 4.314 4.320 -0.000 0.000 0.206 91 K C 2.035 178.614 176.600 -0.036 0.000 1.049 91 K CA 1.064 57.307 56.287 -0.073 0.000 0.933 91 K CB -0.365 31.998 32.500 -0.227 0.000 0.717 91 K HN 0.083 nan 8.250 nan 0.000 0.442 92 A N 1.801 124.592 122.820 -0.049 0.000 1.969 92 A HA -0.152 4.168 4.320 -0.000 0.000 0.218 92 A C 2.104 179.674 177.584 -0.023 0.000 1.169 92 A CA 1.351 53.371 52.037 -0.027 0.000 0.635 92 A CB -0.221 18.756 19.000 -0.037 0.000 0.810 92 A HN 0.250 nan 8.150 nan 0.000 0.445 93 K N 0.036 120.415 120.400 -0.034 0.000 2.001 93 K HA -0.107 4.213 4.320 -0.000 0.000 0.208 93 K C 1.846 178.439 176.600 -0.012 0.000 1.048 93 K CA 1.617 57.887 56.287 -0.029 0.000 0.932 93 K CB -0.212 32.266 32.500 -0.037 0.000 0.715 93 K HN 0.375 nan 8.250 nan 0.000 0.437 94 K N 0.694 121.091 120.400 -0.005 0.000 2.360 94 K HA -0.118 4.202 4.320 -0.000 0.000 0.201 94 K C 1.609 178.219 176.600 0.016 0.000 1.046 94 K CA 0.564 56.856 56.287 0.008 0.000 0.945 94 K CB -0.023 32.488 32.500 0.017 0.000 0.750 94 K HN 0.007 nan 8.250 nan 0.000 0.464 95 L N -0.014 121.219 121.223 0.017 0.000 2.599 95 L HA 0.096 4.436 4.340 -0.000 0.000 0.230 95 L C 1.004 177.884 176.870 0.016 0.000 1.141 95 L CA 0.813 55.668 54.840 0.025 0.000 0.877 95 L CB -0.093 41.985 42.059 0.032 0.000 1.009 95 L HN 0.405 nan 8.230 nan 0.000 0.447 96 G N -1.157 107.647 108.800 0.007 0.000 2.155 96 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.257 96 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.257 96 G C 0.613 175.515 174.900 0.003 0.000 0.983 96 G CA 0.288 45.391 45.100 0.004 0.000 0.676 96 G HN 0.755 nan 8.290 nan 0.000 0.528 97 A N -0.415 122.407 122.820 0.002 0.000 2.425 97 A HA 0.554 4.874 4.320 -0.000 0.000 0.242 97 A C 1.153 178.735 177.584 -0.003 0.000 1.077 97 A CA 0.914 52.953 52.037 0.003 0.000 0.781 97 A CB 0.378 19.381 19.000 0.005 0.000 1.020 97 A HN 0.165 nan 8.150 nan 0.000 0.494 98 D N -0.337 120.065 120.400 0.002 0.000 2.262 98 D HA 0.121 4.761 4.640 -0.000 0.000 0.212 98 D C 0.131 176.434 176.300 0.005 0.000 0.964 98 D CA 1.583 55.584 54.000 0.002 0.000 0.875 98 D CB 0.160 40.965 40.800 0.009 0.000 0.996 98 D HN 0.539 nan 8.370 nan 0.000 0.497 99 T N 0.430 114.996 114.554 0.020 0.000 2.912 99 T HA 0.550 4.900 4.350 -0.000 0.000 0.299 99 T C -0.491 174.233 174.700 0.040 0.000 1.052 99 T CA -0.612 61.514 62.100 0.043 0.000 0.996 99 T CB 2.442 71.369 68.868 0.097 0.000 1.070 99 T HN -0.073 nan 8.240 nan 0.000 0.465 100 I N 1.849 122.437 120.570 0.031 0.000 2.474 100 I HA 0.565 4.735 4.170 -0.000 0.000 0.294 100 I C -0.594 175.642 176.117 0.200 0.000 1.005 100 I CA -0.562 60.778 61.300 0.066 0.000 1.113 100 I CB 1.503 39.511 38.000 0.013 0.000 1.289 100 I HN 0.669 nan 8.210 nan 0.000 0.436 101 E N 6.745 127.056 120.200 0.184 0.000 2.355 101 E HA 0.710 5.060 4.350 -0.000 0.000 0.261 101 E C -1.247 175.358 176.600 0.008 0.000 0.943 101 E CA -0.994 55.516 56.400 0.184 0.000 0.806 101 E CB 3.284 33.037 29.700 0.088 0.000 1.286 101 E HN 0.564 nan 8.360 nan 0.000 0.424 102 I N -0.426 120.048 120.570 -0.160 0.000 2.661 102 I HA 0.449 4.619 4.170 -0.000 0.000 0.290 102 I C -1.862 174.046 176.117 -0.348 0.000 1.734 102 I CA -0.169 60.893 61.300 -0.396 0.000 1.018 102 I CB 1.582 39.064 38.000 -0.863 0.000 1.532 102 I HN 0.651 nan 8.210 nan 0.000 0.488 103 G N 3.806 112.448 108.800 -0.263 0.000 2.706 103 G HA2 0.761 4.721 3.960 -0.000 0.000 0.297 103 G HA3 0.761 4.721 3.960 -0.000 0.000 0.297 103 G C -1.079 173.763 174.900 -0.096 0.000 1.403 103 G CA 0.003 45.004 45.100 -0.165 0.000 0.954 103 G HN 0.777 nan 8.290 nan 0.000 0.500 104 T N -1.786 112.754 114.554 -0.023 0.000 2.804 104 T HA 0.768 5.118 4.350 -0.000 0.000 0.290 104 T C 0.524 175.220 174.700 -0.007 0.000 1.099 104 T CA -0.193 61.924 62.100 0.029 0.000 1.011 104 T CB 1.449 70.366 68.868 0.083 0.000 1.291 104 T HN 1.259 nan 8.240 nan 0.000 0.523 105 G N 0.922 109.680 108.800 -0.070 0.000 2.442 105 G HA2 0.236 4.196 3.960 -0.000 0.000 0.249 105 G HA3 0.236 4.196 3.960 -0.000 0.000 0.249 105 G C 1.172 175.933 174.900 -0.232 0.000 1.263 105 G CA -0.259 44.647 45.100 -0.323 0.000 0.846 105 G HN 0.901 nan 8.290 nan 0.000 0.555 106 N N 0.752 119.314 118.700 -0.230 0.000 2.334 106 N HA -0.235 4.505 4.740 -0.000 0.000 0.187 106 N C 1.896 177.319 175.510 -0.146 0.000 1.016 106 N CA 1.758 54.717 53.050 -0.152 0.000 0.879 106 N CB -0.255 38.152 38.487 -0.134 0.000 0.965 106 N HN 0.480 nan 8.380 nan 0.000 0.438 107 S N -0.335 115.245 115.700 -0.200 0.000 2.461 107 S HA 0.048 4.518 4.470 -0.000 0.000 0.228 107 S C 1.056 175.592 174.600 -0.107 0.000 1.005 107 S CA -0.135 57.975 58.200 -0.151 0.000 0.942 107 S CB -0.393 62.694 63.200 -0.188 0.000 0.776 107 S HN 0.202 nan 8.310 nan 0.000 0.514 108 S N 2.344 117.974 115.700 -0.116 0.000 4.117 108 S HA 0.293 4.763 4.470 -0.000 0.000 0.191 108 S C 1.021 175.578 174.600 -0.072 0.000 1.308 108 S CA -0.243 57.910 58.200 -0.078 0.000 0.906 108 S CB -0.878 62.278 63.200 -0.075 0.000 1.565 108 S HN 0.479 nan 8.310 nan 0.000 0.439 109 I N 1.234 121.776 120.570 -0.047 0.000 2.208 109 I HA -0.277 3.893 4.170 -0.000 0.000 0.245 109 I C 2.566 178.664 176.117 -0.031 0.000 1.097 109 I CA 1.422 62.699 61.300 -0.037 0.000 1.363 109 I CB -0.480 37.510 38.000 -0.017 0.000 1.051 109 I HN 0.652 nan 8.210 nan 0.000 0.413 110 H N 1.369 120.367 119.070 -0.119 0.000 2.290 110 H HA -0.219 4.337 4.556 -0.000 0.000 0.298 110 H C 2.270 177.456 175.328 -0.236 0.000 1.087 110 H CA 2.076 58.038 56.048 -0.142 0.000 1.291 110 H CB 0.095 29.785 29.762 -0.119 0.000 1.369 110 H HN 0.456 nan 8.280 nan 0.000 0.492 111 Q N 0.073 119.626 119.800 -0.412 0.000 2.084 111 Q HA -0.123 4.217 4.340 -0.000 0.000 0.202 111 Q C 2.572 178.137 176.000 -0.726 0.000 0.978 111 Q CA 0.693 56.004 55.803 -0.820 0.000 0.844 111 Q CB 0.087 28.424 28.738 -0.669 0.000 0.898 111 Q HN 0.376 nan 8.270 nan 0.000 0.426 112 L N 0.682 121.710 121.223 -0.325 0.000 2.137 112 L HA -0.221 4.119 4.340 -0.000 0.000 0.213 112 L C 2.414 179.192 176.870 -0.153 0.000 1.085 112 L CA 1.750 56.496 54.840 -0.158 0.000 0.760 112 L CB -1.191 40.818 42.059 -0.083 0.000 0.893 112 L HN 0.282 nan 8.230 nan 0.000 0.434 113 S N -0.759 114.815 115.700 -0.210 0.000 2.356 113 S HA -0.121 4.349 4.470 -0.000 0.000 0.219 113 S C 1.990 176.475 174.600 -0.192 0.000 1.036 113 S CA 0.803 58.911 58.200 -0.154 0.000 0.965 113 S CB -0.180 62.948 63.200 -0.120 0.000 0.864 113 S HN 0.270 nan 8.310 nan 0.000 0.471 114 L N 1.369 122.367 121.223 -0.376 0.000 1.963 114 L HA -0.138 4.202 4.340 -0.000 0.000 0.220 114 L C 2.174 178.970 176.870 -0.124 0.000 1.076 114 L CA 2.310 56.942 54.840 -0.347 0.000 0.772 114 L CB -1.393 40.293 42.059 -0.621 0.000 0.892 114 L HN 0.425 nan 8.230 nan 0.000 0.435 115 Y N 0.203 120.428 120.300 -0.124 0.000 2.151 115 Y HA -0.273 4.277 4.550 -0.000 0.000 0.284 115 Y C 2.767 178.735 175.900 0.113 0.000 1.166 115 Y CA 1.596 59.656 58.100 -0.066 0.000 1.163 115 Y CB -1.312 36.972 38.460 -0.293 0.000 0.974 115 Y HN 0.431 nan 8.280 nan 0.000 0.511 116 Q N 0.162 120.069 119.800 0.179 0.000 2.124 116 Q HA -0.198 4.142 4.340 -0.000 0.000 0.202 116 Q C 2.062 178.109 176.000 0.078 0.000 0.977 116 Q CA 1.395 57.273 55.803 0.125 0.000 0.850 116 Q CB -0.285 28.485 28.738 0.053 0.000 0.901 116 Q HN 0.484 nan 8.270 nan 0.000 0.429 117 K N -0.248 120.178 120.400 0.045 0.000 2.360 117 K HA -0.084 4.236 4.320 -0.000 0.000 0.201 117 K C 1.425 178.048 176.600 0.038 0.000 1.046 117 K CA 0.714 57.013 56.287 0.019 0.000 0.945 117 K CB 0.113 32.608 32.500 -0.008 0.000 0.750 117 K HN 0.182 nan 8.250 nan 0.000 0.464 118 C N -0.019 119.345 119.300 0.106 0.000 2.693 118 C HA 0.309 4.769 4.460 -0.000 0.000 0.286 118 C C 1.429 176.417 174.990 -0.004 0.000 1.277 118 C CA 0.063 59.136 59.018 0.093 0.000 1.705 118 C CB -0.687 27.174 27.740 0.202 0.000 1.879 118 C HN 0.758 nan 8.230 nan 0.000 0.607 119 G N 0.306 109.093 108.800 -0.022 0.000 2.238 119 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.217 119 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.217 119 G C 0.029 174.793 174.900 -0.226 0.000 0.996 119 G CA -0.511 44.492 45.100 -0.162 0.000 0.632 119 G HN 0.398 nan 8.290 nan 0.000 0.503 120 F N 2.184 122.069 119.950 -0.109 0.000 2.563 120 F HA 0.550 5.077 4.527 -0.000 0.000 0.363 120 F C 1.487 177.207 175.800 -0.133 0.000 1.123 120 F CA 0.322 58.237 58.000 -0.141 0.000 1.307 120 F CB 0.548 39.506 39.000 -0.070 0.000 1.115 120 F HN 0.020 nan 8.300 nan 0.000 0.592 121 R N 3.291 123.781 120.500 -0.016 0.000 2.670 121 R HA 0.545 4.885 4.340 -0.000 0.000 0.289 121 R C -1.047 175.350 176.300 0.162 0.000 0.965 121 R CA -1.120 54.980 56.100 0.001 0.000 0.899 121 R CB 2.007 32.223 30.300 -0.141 0.000 1.173 121 R HN 0.524 nan 8.270 nan 0.000 0.456 122 I N 2.613 123.273 120.570 0.150 0.000 2.556 122 I HA -0.087 4.083 4.170 -0.000 0.000 0.284 122 I C 1.311 177.549 176.117 0.201 0.000 1.114 122 I CA 0.305 61.696 61.300 0.152 0.000 1.418 122 I CB 1.041 39.092 38.000 0.084 0.000 1.394 122 I HN 0.663 nan 8.210 nan 0.000 0.552 123 Q N 6.235 126.145 119.800 0.183 0.000 2.240 123 Q HA 0.374 4.714 4.340 -0.000 0.000 0.194 123 Q C 0.111 176.124 176.000 0.023 0.000 0.982 123 Q CA 0.975 56.830 55.803 0.087 0.000 0.842 123 Q CB 0.424 29.160 28.738 -0.004 0.000 0.941 123 Q HN 0.821 nan 8.270 nan 0.000 0.516 124 A N -0.613 122.211 122.820 0.007 0.000 2.567 124 A HA 0.662 4.982 4.320 -0.000 0.000 0.289 124 A C -1.508 176.052 177.584 -0.040 0.000 1.177 124 A CA -0.742 51.292 52.037 -0.005 0.000 0.694 124 A CB 1.065 20.061 19.000 -0.005 0.000 1.292 124 A HN 0.246 nan 8.150 nan 0.000 0.425 125 I N 1.084 121.603 120.570 -0.085 0.000 2.509 125 I HA 0.331 4.501 4.170 -0.000 0.000 0.293 125 I C -1.113 174.838 176.117 -0.278 0.000 1.020 125 I CA -0.262 60.902 61.300 -0.228 0.000 1.088 125 I CB 1.740 39.498 38.000 -0.402 0.000 1.267 125 I HN 0.654 nan 8.210 nan 0.000 0.430 126 D N 5.418 125.710 120.400 -0.180 0.000 2.500 126 D HA 0.176 4.816 4.640 -0.000 0.000 0.219 126 D C 0.066 176.361 176.300 -0.008 0.000 1.137 126 D CA -0.336 53.651 54.000 -0.022 0.000 0.946 126 D CB -0.028 40.836 40.800 0.107 0.000 1.022 126 D HN 0.372 nan 8.370 nan 0.000 0.518 127 H N 2.023 121.150 119.070 0.095 0.000 2.948 127 H HA -0.003 4.553 4.556 -0.000 0.000 0.351 127 H C 0.831 176.219 175.328 0.099 0.000 1.079 127 H CA 0.465 56.565 56.048 0.086 0.000 1.407 127 H CB 0.519 30.310 29.762 0.048 0.000 1.373 127 H HN 0.268 nan 8.280 nan 0.000 0.605 128 D N 0.221 120.745 120.400 0.207 0.000 3.067 128 D HA -0.298 4.342 4.640 -0.000 0.000 0.216 128 D C 1.143 177.516 176.300 0.122 0.000 1.162 128 D CA 1.096 55.181 54.000 0.141 0.000 0.960 128 D CB -1.289 39.563 40.800 0.086 0.000 1.129 128 D HN 0.503 nan 8.370 nan 0.000 0.408 129 F N 0.649 120.609 119.950 0.015 0.000 2.024 129 F HA -0.306 4.221 4.527 -0.000 0.000 0.296 129 F C 2.079 177.805 175.800 -0.123 0.000 1.137 129 F CA 2.129 60.053 58.000 -0.127 0.000 1.200 129 F CB -0.692 38.259 39.000 -0.082 0.000 0.954 129 F HN 0.007 nan 8.300 nan 0.000 0.497 130 F N 0.357 120.521 119.950 0.358 0.000 2.494 130 F HA -0.140 4.387 4.527 -0.000 0.000 0.298 130 F C 2.117 177.989 175.800 0.120 0.000 1.106 130 F CA 0.793 58.946 58.000 0.255 0.000 1.452 130 F CB -0.922 38.132 39.000 0.091 0.000 1.085 130 F HN 0.068 nan 8.300 nan 0.000 0.569 131 L N -0.066 121.274 121.223 0.194 0.000 2.131 131 L HA -0.109 4.231 4.340 -0.000 0.000 0.206 131 L C 2.553 179.458 176.870 0.059 0.000 1.087 131 L CA 1.211 56.119 54.840 0.114 0.000 0.767 131 L CB -0.407 41.696 42.059 0.073 0.000 0.917 131 L HN 0.144 nan 8.230 nan 0.000 0.441 132 R N -1.936 118.533 120.500 -0.051 0.000 2.254 132 R HA -0.009 4.331 4.340 -0.000 0.000 0.195 132 R C 1.271 177.574 176.300 0.006 0.000 0.957 132 R CA 0.520 56.578 56.100 -0.069 0.000 1.024 132 R CB -0.159 30.050 30.300 -0.151 0.000 0.952 132 R HN 0.272 nan 8.270 nan 0.000 0.484 133 H N -0.729 118.231 119.070 -0.184 0.000 2.549 133 H HA 0.315 4.871 4.556 -0.000 0.000 0.279 133 H C -0.938 174.276 175.328 -0.189 0.000 1.018 133 H CA -0.414 55.477 56.048 -0.261 0.000 1.175 133 H CB 0.102 29.544 29.762 -0.533 0.000 1.485 133 H HN 0.097 nan 8.280 nan 0.000 0.543 134 Y N -1.163 119.165 120.300 0.046 0.000 2.562 134 Y HA 0.153 4.703 4.550 -0.000 0.000 0.345 134 Y C 0.994 176.934 175.900 0.068 0.000 1.045 134 Y CA -1.235 56.911 58.100 0.078 0.000 1.028 134 Y CB 1.778 40.325 38.460 0.145 0.000 1.297 134 Y HN -0.134 nan 8.280 nan 0.000 0.463 135 D N -0.065 120.448 120.400 0.187 0.000 2.149 135 D HA -0.024 4.616 4.640 -0.000 0.000 0.206 135 D C 0.213 176.603 176.300 0.150 0.000 0.967 135 D CA 1.257 55.333 54.000 0.126 0.000 0.848 135 D CB 0.516 41.364 40.800 0.079 0.000 0.998 135 D HN 0.442 nan 8.370 nan 0.000 0.474 136 E N 0.473 120.787 120.200 0.189 0.000 2.292 136 E HA 0.224 4.574 4.350 -0.000 0.000 0.258 136 E C -0.827 175.876 176.600 0.172 0.000 1.115 136 E CA -0.314 56.188 56.400 0.170 0.000 0.929 136 E CB 0.588 30.387 29.700 0.165 0.000 1.161 136 E HN 0.070 nan 8.360 nan 0.000 0.453 137 D N 0.579 121.082 120.400 0.173 0.000 2.313 137 D HA 0.262 4.902 4.640 -0.000 0.000 0.239 137 D C -0.457 175.906 176.300 0.104 0.000 1.142 137 D CA -0.369 53.707 54.000 0.126 0.000 0.847 137 D CB 0.330 41.291 40.800 0.268 0.000 1.082 137 D HN 0.092 nan 8.370 nan 0.000 0.480 138 I N 3.060 123.576 120.570 -0.090 0.000 2.474 138 I HA 0.296 4.466 4.170 -0.000 0.000 0.287 138 I C -0.158 175.759 176.117 -0.335 0.000 1.048 138 I CA -0.015 61.224 61.300 -0.103 0.000 1.383 138 I CB 0.261 38.157 38.000 -0.173 0.000 1.412 138 I HN 0.190 nan 8.210 nan 0.000 0.531 139 F N 3.514 123.434 119.950 -0.050 0.000 2.588 139 F HA 0.614 5.141 4.527 -0.000 0.000 0.310 139 F C -0.134 175.632 175.800 -0.056 0.000 1.082 139 F CA -0.657 57.312 58.000 -0.052 0.000 0.929 139 F CB 1.910 40.894 39.000 -0.027 0.000 1.254 139 F HN 0.410 nan 8.300 nan 0.000 0.455 140 E N 1.655 121.931 120.200 0.127 0.000 2.481 140 E HA 0.238 4.588 4.350 -0.000 0.000 0.301 140 E C -1.269 175.352 176.600 0.036 0.000 0.948 140 E CA -0.565 55.866 56.400 0.051 0.000 0.804 140 E CB 0.953 30.643 29.700 -0.017 0.000 1.265 140 E HN 0.799 nan 8.360 nan 0.000 0.406 141 N N 2.772 121.490 118.700 0.030 0.000 2.735 141 N HA -0.244 4.496 4.740 -0.000 0.000 0.248 141 N C 0.543 176.071 175.510 0.031 0.000 1.083 141 N CA 0.639 53.698 53.050 0.015 0.000 0.703 141 N CB -1.133 37.352 38.487 -0.003 0.000 1.005 141 N HN 0.924 nan 8.380 nan 0.000 0.550 142 G N -0.846 107.991 108.800 0.061 0.000 2.203 142 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.263 142 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.263 142 G C 0.008 174.970 174.900 0.105 0.000 1.012 142 G CA 0.765 45.910 45.100 0.076 0.000 0.749 142 G HN 0.581 nan 8.290 nan 0.000 0.512 143 I N -0.757 119.879 120.570 0.111 0.000 2.608 143 I HA 0.312 4.482 4.170 -0.000 0.000 0.295 143 I C 0.119 176.228 176.117 -0.014 0.000 1.049 143 I CA -0.952 60.376 61.300 0.048 0.000 1.063 143 I CB 1.974 39.959 38.000 -0.025 0.000 1.248 143 I HN -0.100 nan 8.210 nan 0.000 0.424 144 Q N 4.274 123.995 119.800 -0.132 0.000 2.423 144 Q HA 0.124 4.464 4.340 -0.000 0.000 0.235 144 Q C -0.668 175.081 176.000 -0.418 0.000 1.100 144 Q CA -0.216 55.283 55.803 -0.506 0.000 0.908 144 Q CB 0.988 29.514 28.738 -0.352 0.000 1.312 144 Q HN 0.754 nan 8.270 nan 0.000 0.497 145 C N 6.591 125.598 119.300 -0.488 0.000 2.667 145 C HA 0.222 4.682 4.460 -0.000 0.000 0.392 145 C C 1.288 175.971 174.990 -0.511 0.000 1.332 145 C CA -0.107 58.605 59.018 -0.510 0.000 1.594 145 C CB -0.974 26.408 27.740 -0.596 0.000 2.345 145 C HN 0.912 nan 8.230 nan 0.000 0.594 146 R N 2.483 122.779 120.500 -0.340 0.000 2.496 146 R HA 0.376 4.716 4.340 -0.000 0.000 0.369 146 R C -0.862 175.515 176.300 0.129 0.000 0.896 146 R CA -0.447 55.616 56.100 -0.061 0.000 1.147 146 R CB 0.035 30.313 30.300 -0.036 0.000 1.697 146 R HN 0.485 nan 8.270 nan 0.000 0.518 150 R N 3.168 123.638 120.500 -0.050 0.000 2.221 150 R HA 0.853 5.193 4.340 -0.000 0.000 0.327 150 R C -0.946 175.377 176.300 0.039 0.000 1.033 150 R CA -0.213 55.868 56.100 -0.031 0.000 0.887 150 R CB 0.988 31.269 30.300 -0.031 0.000 1.057 150 R HN 0.637 nan 8.270 nan 0.000 0.455 151 L N 4.397 125.651 121.223 0.052 0.000 2.301 151 L HA 0.664 5.003 4.340 -0.000 0.000 0.264 151 L C -0.528 176.550 176.870 0.347 0.000 1.016 151 L CA -0.855 54.096 54.840 0.184 0.000 0.821 151 L CB 1.268 43.383 42.059 0.093 0.000 1.346 151 L HN 0.676 nan 8.230 nan 0.000 0.429 152 Y N 0.361 120.798 120.300 0.228 0.000 2.728 152 Y HA 0.908 5.458 4.550 -0.000 0.000 0.330 152 Y C -1.754 174.185 175.900 0.064 0.000 1.234 152 Y CA -1.649 56.565 58.100 0.190 0.000 1.070 152 Y CB 1.790 40.287 38.460 0.062 0.000 1.300 152 Y HN 0.457 nan 8.280 nan 0.000 0.467 153 L N 2.606 123.657 121.223 -0.287 0.000 2.830 153 L HA 0.384 4.724 4.340 -0.000 0.000 0.259 153 L C -2.037 174.670 176.870 -0.272 0.000 0.943 153 L CA -0.556 53.939 54.840 -0.575 0.000 0.997 153 L CB 1.485 42.972 42.059 -0.953 0.000 1.427 153 L HN 0.820 nan 8.230 nan 0.000 0.456 154 D N 4.922 125.208 120.400 -0.190 0.000 2.382 154 D HA 0.378 5.018 4.640 -0.000 0.000 0.245 154 D C -0.165 176.068 176.300 -0.112 0.000 1.120 154 D CA 0.340 54.304 54.000 -0.061 0.000 0.890 154 D CB 1.656 42.459 40.800 0.007 0.000 1.201 154 D HN 0.542 nan 8.370 nan 0.000 0.433 155 L N 3.308 124.486 121.223 -0.075 0.000 2.504 155 L HA 0.428 4.768 4.340 -0.000 0.000 0.249 155 L C -0.318 176.520 176.870 -0.052 0.000 1.120 155 L CA -0.314 54.478 54.840 -0.080 0.000 0.997 155 L CB 0.070 42.085 42.059 -0.073 0.000 1.349 155 L HN 0.083 nan 8.230 nan 0.000 0.439 156 L N 0.000 121.192 121.223 -0.051 0.000 2.949 156 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 156 L CA 0.000 54.819 54.840 -0.035 0.000 0.813 156 L CB 0.000 42.046 42.059 -0.022 0.000 0.961 156 L HN 0.000 nan 8.230 nan 0.000 0.502