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 1c7c_1_B DATA FIRST_RESID 1 DATA SEQUENCE MHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGKVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.310 176.300 0.017 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.008 0.000 0.988 1 M CB 0.000 32.573 32.600 -0.045 0.000 1.302 2 H N 6.411 125.457 119.070 -0.041 0.000 2.872 2 H HA 0.527 5.083 4.556 0.001 0.000 0.273 2 H C -1.772 173.530 175.328 -0.042 0.000 1.205 2 H CA -0.131 55.893 56.048 -0.039 0.000 1.342 2 H CB 0.390 30.134 29.762 -0.031 0.000 1.469 2 H HN 0.738 nan 8.280 nan 0.000 0.487 3 L N 3.830 124.802 121.223 -0.418 0.000 2.352 3 L HA 0.261 4.602 4.340 0.001 0.000 0.269 3 L C 1.075 177.683 176.870 -0.436 0.000 1.034 3 L CA -1.002 53.569 54.840 -0.448 0.000 0.806 3 L CB 1.800 43.713 42.059 -0.244 0.000 1.244 3 L HN 0.608 nan 8.230 nan 0.000 0.447 4 T N -2.165 112.193 114.554 -0.326 0.000 2.860 4 T HA 0.172 4.523 4.350 0.001 0.000 0.299 4 T C -1.986 172.654 174.700 -0.101 0.000 1.045 4 T CA -1.379 60.630 62.100 -0.152 0.000 1.071 4 T CB 0.763 69.579 68.868 -0.087 0.000 0.985 4 T HN 0.372 nan 8.240 nan 0.000 0.537 5 P HA -0.069 nan 4.420 nan 0.000 0.218 5 P C 1.158 178.427 177.300 -0.052 0.000 1.148 5 P CA 1.010 64.082 63.100 -0.046 0.000 0.822 5 P CB 0.012 31.698 31.700 -0.024 0.000 0.784 6 E N -0.019 120.152 120.200 -0.049 0.000 2.077 6 E HA -0.181 4.170 4.350 0.001 0.000 0.193 6 E C 1.934 178.497 176.600 -0.061 0.000 0.989 6 E CA 1.126 57.499 56.400 -0.046 0.000 0.800 6 E CB -0.720 28.957 29.700 -0.038 0.000 0.746 6 E HN 0.418 nan 8.360 nan 0.000 0.452 7 E N 0.918 121.068 120.200 -0.085 0.000 2.072 7 E HA -0.130 4.221 4.350 0.001 0.000 0.191 7 E C 1.949 178.475 176.600 -0.123 0.000 0.985 7 E CA 0.750 57.086 56.400 -0.107 0.000 0.801 7 E CB -0.031 29.588 29.700 -0.134 0.000 0.750 7 E HN 0.167 nan 8.360 nan 0.000 0.452 8 K N 0.566 120.894 120.400 -0.120 0.000 2.026 8 K HA -0.091 4.229 4.320 0.001 0.000 0.208 8 K C 2.409 178.953 176.600 -0.094 0.000 1.048 8 K CA 1.190 57.403 56.287 -0.123 0.000 0.929 8 K CB -0.134 32.303 32.500 -0.104 0.000 0.713 8 K HN -0.053 nan 8.250 nan 0.000 0.439 9 S N 0.792 116.454 115.700 -0.064 0.000 2.382 9 S HA -0.124 4.347 4.470 0.001 0.000 0.228 9 S C 2.069 176.656 174.600 -0.023 0.000 1.027 9 S CA 1.168 59.346 58.200 -0.038 0.000 0.991 9 S CB -0.144 63.039 63.200 -0.028 0.000 0.823 9 S HN 0.426 nan 8.310 nan 0.000 0.469 10 A N 1.007 123.808 122.820 -0.032 0.000 1.902 10 A HA -0.035 4.286 4.320 0.001 0.000 0.217 10 A C 2.321 179.928 177.584 0.039 0.000 1.181 10 A CA 1.403 53.438 52.037 -0.003 0.000 0.623 10 A CB -0.833 18.156 19.000 -0.019 0.000 0.818 10 A HN 0.342 nan 8.150 nan 0.000 0.443 11 V N -0.484 119.391 119.914 -0.065 0.000 2.295 11 V HA -0.220 3.901 4.120 0.001 0.000 0.246 11 V C 2.767 178.892 176.094 0.052 0.000 1.049 11 V CA 2.507 64.704 62.300 -0.172 0.000 1.024 11 V CB -1.196 30.341 31.823 -0.478 0.000 0.648 11 V HN 0.592 nan 8.190 nan 0.000 0.447 12 T N 0.309 114.868 114.554 0.008 0.000 2.708 12 T HA -0.177 4.174 4.350 0.001 0.000 0.266 12 T C 2.038 176.815 174.700 0.128 0.000 1.037 12 T CA 1.713 63.853 62.100 0.067 0.000 1.146 12 T CB -0.438 68.433 68.868 0.005 0.000 0.865 12 T HN 0.566 nan 8.240 nan 0.000 0.435 13 A N 0.959 123.828 122.820 0.082 0.000 1.902 13 A HA -0.009 4.311 4.320 0.001 0.000 0.217 13 A C 2.238 179.862 177.584 0.067 0.000 1.181 13 A CA 1.302 53.376 52.037 0.062 0.000 0.623 13 A CB -0.789 18.228 19.000 0.028 0.000 0.818 13 A HN 0.413 nan 8.150 nan 0.000 0.443 14 L N -1.407 119.872 121.223 0.093 0.000 2.093 14 L HA -0.074 4.267 4.340 0.001 0.000 0.208 14 L C 2.229 179.156 176.870 0.096 0.000 1.085 14 L CA 1.546 56.369 54.840 -0.027 0.000 0.755 14 L CB -0.479 41.568 42.059 -0.019 0.000 0.904 14 L HN 0.689 nan 8.230 nan 0.000 0.435 15 W N 0.178 121.549 121.300 0.118 0.000 2.465 15 W HA -0.087 4.574 4.660 0.001 0.000 0.268 15 W C 1.778 178.369 176.519 0.120 0.000 1.242 15 W CA 0.981 58.429 57.345 0.172 0.000 1.248 15 W CB -0.170 29.411 29.460 0.202 0.000 1.118 15 W HN 0.384 nan 8.180 nan 0.000 0.587 16 G N 0.552 109.451 108.800 0.166 0.000 2.559 16 G HA2 -0.237 3.723 3.960 0.001 0.000 0.216 16 G HA3 -0.237 3.723 3.960 0.001 0.000 0.216 16 G C 1.430 176.340 174.900 0.017 0.000 1.126 16 G CA 0.433 45.579 45.100 0.076 0.000 0.778 16 G HN 0.236 nan 8.290 nan 0.000 0.543 17 K N -0.272 120.142 120.400 0.024 0.000 2.358 17 K HA 0.240 4.561 4.320 0.001 0.000 0.197 17 K C -0.065 176.602 176.600 0.112 0.000 1.025 17 K CA -0.254 56.092 56.287 0.098 0.000 1.104 17 K CB 1.238 33.855 32.500 0.196 0.000 0.855 17 K HN 0.098 nan 8.250 nan 0.000 0.531 18 V N 2.754 122.615 119.914 -0.089 0.000 2.498 18 V HA 0.045 4.166 4.120 0.001 0.000 0.279 18 V C 0.083 176.002 176.094 -0.293 0.000 1.048 18 V CA -0.864 61.274 62.300 -0.271 0.000 0.967 18 V CB 1.123 32.459 31.823 -0.811 0.000 0.988 18 V HN 0.227 nan 8.190 nan 0.000 0.473 19 N N 4.707 123.274 118.700 -0.222 0.000 2.439 19 N HA 0.101 4.842 4.740 0.001 0.000 0.243 19 N C 0.785 176.175 175.510 -0.199 0.000 1.088 19 N CA 0.059 53.011 53.050 -0.164 0.000 0.940 19 N CB 1.530 39.959 38.487 -0.097 0.000 1.180 19 N HN 0.388 nan 8.380 nan 0.000 0.505 20 V N 3.258 123.071 119.914 -0.168 0.000 2.332 20 V HA -0.227 3.894 4.120 0.001 0.000 0.248 20 V C 1.432 177.499 176.094 -0.044 0.000 1.055 20 V CA 1.712 63.955 62.300 -0.096 0.000 1.038 20 V CB -0.364 31.485 31.823 0.044 0.000 0.651 20 V HN 0.564 nan 8.190 nan 0.000 0.450 21 D N -0.425 119.954 120.400 -0.034 0.000 2.144 21 D HA -0.166 4.474 4.640 0.001 0.000 0.200 21 D C 2.224 178.498 176.300 -0.043 0.000 0.978 21 D CA 1.472 55.460 54.000 -0.021 0.000 0.833 21 D CB -0.113 40.680 40.800 -0.012 0.000 0.961 21 D HN 0.717 nan 8.370 nan 0.000 0.470 22 E N 0.293 120.452 120.200 -0.068 0.000 2.072 22 E HA -0.103 4.248 4.350 0.001 0.000 0.190 22 E C 1.824 178.355 176.600 -0.115 0.000 0.982 22 E CA 0.746 57.104 56.400 -0.070 0.000 0.803 22 E CB 0.056 29.724 29.700 -0.053 0.000 0.755 22 E HN 0.013 nan 8.360 nan 0.000 0.453 23 V N 1.077 120.874 119.914 -0.195 0.000 2.548 23 V HA -0.094 4.026 4.120 0.001 0.000 0.249 23 V C 2.386 178.402 176.094 -0.130 0.000 1.055 23 V CA 1.700 63.845 62.300 -0.258 0.000 1.065 23 V CB -0.507 31.093 31.823 -0.372 0.000 0.681 23 V HN 0.536 nan 8.190 nan 0.000 0.462 24 G N 0.234 108.991 108.800 -0.072 0.000 2.404 24 G HA2 -0.135 3.826 3.960 0.001 0.000 0.215 24 G HA3 -0.135 3.826 3.960 0.001 0.000 0.215 24 G C 1.639 176.519 174.900 -0.033 0.000 1.174 24 G CA 0.873 45.956 45.100 -0.028 0.000 0.780 24 G HN 0.558 nan 8.290 nan 0.000 0.537 25 G N 0.596 109.377 108.800 -0.032 0.000 2.422 25 G HA2 -0.168 3.792 3.960 0.001 0.000 0.218 25 G HA3 -0.168 3.792 3.960 0.001 0.000 0.218 25 G C 1.558 176.440 174.900 -0.031 0.000 1.146 25 G CA 1.310 46.397 45.100 -0.023 0.000 0.769 25 G HN 0.555 nan 8.290 nan 0.000 0.547 26 E N 0.642 120.816 120.200 -0.043 0.000 2.047 26 E HA 0.043 4.394 4.350 0.001 0.000 0.191 26 E C 2.674 179.247 176.600 -0.045 0.000 0.987 26 E CA 1.394 57.771 56.400 -0.038 0.000 0.799 26 E CB -0.396 29.281 29.700 -0.038 0.000 0.752 26 E HN 0.285 nan 8.360 nan 0.000 0.449 27 A N 0.565 123.349 122.820 -0.059 0.000 1.902 27 A HA -0.124 4.197 4.320 0.001 0.000 0.217 27 A C 2.186 179.749 177.584 -0.036 0.000 1.181 27 A CA 1.399 53.404 52.037 -0.053 0.000 0.623 27 A CB -0.740 18.219 19.000 -0.069 0.000 0.818 27 A HN 0.394 nan 8.150 nan 0.000 0.443 28 L N -0.125 121.078 121.223 -0.032 0.000 2.093 28 L HA 0.043 4.383 4.340 0.001 0.000 0.208 28 L C 2.442 179.282 176.870 -0.050 0.000 1.085 28 L CA 1.956 56.778 54.840 -0.030 0.000 0.755 28 L CB -0.833 41.212 42.059 -0.023 0.000 0.904 28 L HN 0.327 nan 8.230 nan 0.000 0.435 29 G N -1.003 107.771 108.800 -0.044 0.000 2.418 29 G HA2 -0.231 3.729 3.960 0.001 0.000 0.217 29 G HA3 -0.231 3.729 3.960 0.001 0.000 0.217 29 G C 1.745 176.612 174.900 -0.056 0.000 1.158 29 G CA 0.557 45.628 45.100 -0.047 0.000 0.771 29 G HN 0.329 nan 8.290 nan 0.000 0.545 30 R N -0.559 119.907 120.500 -0.056 0.000 2.120 30 R HA 0.016 4.357 4.340 0.001 0.000 0.234 30 R C 2.472 178.723 176.300 -0.081 0.000 1.123 30 R CA 0.946 57.000 56.100 -0.077 0.000 0.975 30 R CB -0.491 29.766 30.300 -0.072 0.000 0.866 30 R HN 0.379 nan 8.270 nan 0.000 0.446 31 L N 1.283 122.486 121.223 -0.032 0.000 2.012 31 L HA -0.179 4.162 4.340 0.001 0.000 0.210 31 L C 1.957 178.805 176.870 -0.038 0.000 1.073 31 L CA 1.744 56.596 54.840 0.019 0.000 0.748 31 L CB -0.331 41.756 42.059 0.046 0.000 0.891 31 L HN 0.122 nan 8.230 nan 0.000 0.431 32 L N -1.846 119.345 121.223 -0.053 0.000 2.201 32 L HA -0.146 4.195 4.340 0.001 0.000 0.212 32 L C 2.295 179.110 176.870 -0.092 0.000 1.105 32 L CA 0.550 55.354 54.840 -0.059 0.000 0.775 32 L CB -0.544 41.483 42.059 -0.052 0.000 0.913 32 L HN 0.154 nan 8.230 nan 0.000 0.440 33 V N -1.083 118.764 119.914 -0.112 0.000 2.446 33 V HA -0.136 3.985 4.120 0.001 0.000 0.244 33 V C 2.249 178.220 176.094 -0.207 0.000 1.039 33 V CA 1.040 63.265 62.300 -0.126 0.000 1.045 33 V CB 0.370 32.127 31.823 -0.109 0.000 0.681 33 V HN 0.154 nan 8.190 nan 0.000 0.459 34 V N -1.476 118.246 119.914 -0.319 0.000 2.591 34 V HA -0.057 4.064 4.120 0.001 0.000 0.249 34 V C 0.660 176.262 176.094 -0.819 0.000 1.053 34 V CA 1.155 63.114 62.300 -0.568 0.000 1.068 34 V CB -0.455 30.929 31.823 -0.732 0.000 0.689 34 V HN 0.603 nan 8.190 nan 0.000 0.462 35 Y N 0.055 120.109 120.300 -0.410 0.000 2.658 35 Y HA 0.403 4.954 4.550 0.001 0.000 0.362 35 Y C -1.873 173.495 175.900 -0.886 0.000 1.017 35 Y CA -3.009 54.515 58.100 -0.959 0.000 1.134 35 Y CB 0.403 38.222 38.460 -1.067 0.000 1.144 35 Y HN 0.167 nan 8.280 nan 0.000 0.655 36 P HA -0.152 nan 4.420 nan 0.000 0.225 36 P C 1.101 178.398 177.300 -0.005 0.000 1.148 36 P CA 1.239 64.275 63.100 -0.107 0.000 0.779 36 P CB -0.102 31.610 31.700 0.020 0.000 0.780 37 W N 0.652 122.000 121.300 0.079 0.000 2.525 37 W HA -0.038 4.622 4.660 0.001 0.000 0.259 37 W C 1.422 177.955 176.519 0.024 0.000 1.253 37 W CA 1.365 58.726 57.345 0.027 0.000 1.262 37 W CB -2.413 27.058 29.460 0.018 0.000 1.122 37 W HN -0.067 nan 8.180 nan 0.000 0.607 38 T N -1.585 112.905 114.554 -0.106 0.000 3.113 38 T HA -0.116 4.235 4.350 0.001 0.000 0.263 38 T C 1.414 176.251 174.700 0.228 0.000 1.143 38 T CA 1.178 63.342 62.100 0.107 0.000 1.090 38 T CB -0.491 68.431 68.868 0.090 0.000 0.922 38 T HN 0.465 nan 8.240 nan 0.000 0.521 39 Q N 1.046 120.922 119.800 0.126 0.000 2.500 39 Q HA -0.026 4.314 4.340 0.001 0.000 0.213 39 Q C 2.457 178.461 176.000 0.006 0.000 0.974 39 Q CA 0.674 56.575 55.803 0.165 0.000 0.918 39 Q CB -0.309 28.479 28.738 0.083 0.000 0.980 39 Q HN 0.751 nan 8.270 nan 0.000 0.505 40 R N 0.044 120.431 120.500 -0.188 0.000 2.200 40 R HA -0.141 4.199 4.340 0.001 0.000 0.234 40 R C 0.846 176.790 176.300 -0.593 0.000 1.127 40 R CA 1.379 57.233 56.100 -0.410 0.000 0.989 40 R CB -0.311 29.666 30.300 -0.539 0.000 0.869 40 R HN 0.187 nan 8.270 nan 0.000 0.459 41 F N -0.580 119.119 119.950 -0.418 0.000 2.776 41 F HA 0.236 4.764 4.527 0.001 0.000 0.300 41 F C 0.582 175.798 175.800 -0.974 0.000 1.116 41 F CA 0.073 57.604 58.000 -0.783 0.000 1.375 41 F CB 0.323 38.578 39.000 -1.242 0.000 1.109 41 F HN -0.100 nan 8.300 nan 0.000 0.585 42 F N -0.888 118.922 119.950 -0.233 0.000 2.735 42 F HA 0.276 4.804 4.527 0.001 0.000 0.308 42 F C 1.426 177.046 175.800 -0.300 0.000 1.112 42 F CA -0.496 57.139 58.000 -0.608 0.000 1.235 42 F CB -0.183 38.355 39.000 -0.771 0.000 1.027 42 F HN -0.252 nan 8.300 nan 0.000 0.528 43 E N 0.258 120.441 120.200 -0.028 0.000 2.331 43 E HA -0.147 4.204 4.350 0.001 0.000 0.199 43 E C 2.221 178.890 176.600 0.116 0.000 1.008 43 E CA 1.239 57.663 56.400 0.040 0.000 0.843 43 E CB -0.338 29.362 29.700 -0.000 0.000 0.761 43 E HN 0.315 nan 8.360 nan 0.000 0.507 44 S N -0.801 115.005 115.700 0.177 0.000 2.603 44 S HA 0.004 4.475 4.470 0.001 0.000 0.220 44 S C 1.174 176.016 174.600 0.403 0.000 0.967 44 S CA -0.121 58.232 58.200 0.255 0.000 0.920 44 S CB -0.243 63.107 63.200 0.249 0.000 0.773 44 S HN 0.038 nan 8.310 nan 0.000 0.529 45 F N 2.633 122.643 119.950 0.100 0.000 2.797 45 F HA 0.435 4.963 4.527 0.001 0.000 0.302 45 F C 1.889 177.721 175.800 0.054 0.000 1.130 45 F CA -0.502 57.548 58.000 0.084 0.000 1.387 45 F CB -0.508 38.552 39.000 0.101 0.000 1.107 45 F HN 0.485 nan 8.300 nan 0.000 0.577 46 G N 0.196 109.127 108.800 0.219 0.000 2.481 46 G HA2 -0.264 3.697 3.960 0.001 0.000 0.230 46 G HA3 -0.264 3.697 3.960 0.001 0.000 0.230 46 G C -0.695 174.270 174.900 0.109 0.000 1.210 46 G CA -0.300 44.875 45.100 0.126 0.000 0.936 46 G HN 0.193 nan 8.290 nan 0.000 0.583 47 D N 1.258 121.705 120.400 0.078 0.000 2.358 47 D HA 0.461 5.102 4.640 0.001 0.000 0.258 47 D C 1.155 177.492 176.300 0.061 0.000 1.223 47 D CA 0.063 54.098 54.000 0.058 0.000 0.886 47 D CB 0.153 40.977 40.800 0.039 0.000 1.120 47 D HN 0.481 nan 8.370 nan 0.000 0.482 48 L N 3.077 124.333 121.223 0.055 0.000 3.202 48 L HA 0.109 4.450 4.340 0.001 0.000 0.278 48 L C 1.764 178.650 176.870 0.027 0.000 1.268 48 L CA -0.210 54.657 54.840 0.044 0.000 1.034 48 L CB 0.186 42.278 42.059 0.054 0.000 1.407 48 L HN 0.341 nan 8.230 nan 0.000 0.581 49 S N -1.490 114.224 115.700 0.023 0.000 2.414 49 S HA -0.008 4.462 4.470 0.001 0.000 0.227 49 S C 1.049 175.653 174.600 0.008 0.000 1.022 49 S CA 0.725 58.935 58.200 0.016 0.000 0.958 49 S CB -0.284 62.925 63.200 0.016 0.000 0.797 49 S HN 0.476 nan 8.310 nan 0.000 0.493 50 T N -2.780 111.777 114.554 0.004 0.000 2.901 50 T HA 0.601 4.952 4.350 0.001 0.000 0.293 50 T C -2.695 171.999 174.700 -0.010 0.000 1.084 50 T CA -1.909 60.189 62.100 -0.004 0.000 1.008 50 T CB 1.504 70.370 68.868 -0.004 0.000 1.170 50 T HN -0.217 nan 8.240 nan 0.000 0.509 51 P HA -0.081 nan 4.420 nan 0.000 0.216 51 P C 1.083 178.370 177.300 -0.021 0.000 1.153 51 P CA 1.093 64.177 63.100 -0.028 0.000 0.858 51 P CB 0.006 31.684 31.700 -0.037 0.000 0.789 52 D N -0.739 119.651 120.400 -0.016 0.000 2.144 52 D HA -0.127 4.513 4.640 0.001 0.000 0.199 52 D C 1.939 178.235 176.300 -0.006 0.000 0.984 52 D CA 1.591 55.584 54.000 -0.012 0.000 0.834 52 D CB -0.455 40.339 40.800 -0.010 0.000 0.955 52 D HN 0.105 nan 8.370 nan 0.000 0.465 53 A N 0.758 123.577 122.820 -0.001 0.000 1.929 53 A HA -0.087 4.234 4.320 0.001 0.000 0.216 53 A C 2.571 180.161 177.584 0.011 0.000 1.176 53 A CA 0.857 52.898 52.037 0.007 0.000 0.628 53 A CB -0.625 18.382 19.000 0.012 0.000 0.816 53 A HN 0.113 nan 8.150 nan 0.000 0.444 54 V N 0.199 120.116 119.914 0.006 0.000 2.255 54 V HA -0.301 3.820 4.120 0.001 0.000 0.247 54 V C 2.642 178.736 176.094 -0.000 0.000 1.051 54 V CA 2.097 64.400 62.300 0.005 0.000 1.018 54 V CB -0.705 31.110 31.823 -0.012 0.000 0.641 54 V HN 0.510 nan 8.190 nan 0.000 0.445 55 M N 0.458 120.052 119.600 -0.010 0.000 2.296 55 M HA -0.013 4.467 4.480 0.001 0.000 0.265 55 M C 2.047 178.343 176.300 -0.007 0.000 1.064 55 M CA 1.779 57.072 55.300 -0.012 0.000 1.109 55 M CB -1.497 31.093 32.600 -0.017 0.000 1.396 55 M HN 0.463 nan 8.290 nan 0.000 0.430 56 G N -0.133 108.666 108.800 -0.003 0.000 3.088 56 G HA2 -0.063 3.898 3.960 0.001 0.000 0.217 56 G HA3 -0.063 3.898 3.960 0.001 0.000 0.217 56 G C 0.600 175.501 174.900 0.001 0.000 1.159 56 G CA -0.283 44.816 45.100 -0.003 0.000 0.760 56 G HN 0.373 nan 8.290 nan 0.000 0.550 57 N N 1.584 120.290 118.700 0.009 0.000 2.438 57 N HA 0.079 4.819 4.740 0.001 0.000 0.267 57 N C -1.243 174.265 175.510 -0.005 0.000 1.222 57 N CA -1.317 51.742 53.050 0.015 0.000 0.930 57 N CB 2.083 40.600 38.487 0.050 0.000 1.083 57 N HN -0.021 nan 8.380 nan 0.000 0.476 58 P HA -0.082 nan 4.420 nan 0.000 0.221 58 P C 0.630 177.878 177.300 -0.087 0.000 1.150 58 P CA 1.250 64.324 63.100 -0.043 0.000 0.800 58 P CB 0.484 32.158 31.700 -0.043 0.000 0.787 59 K N -0.439 119.872 120.400 -0.149 0.000 2.116 59 K HA -0.005 4.315 4.320 0.001 0.000 0.203 59 K C 2.085 178.533 176.600 -0.253 0.000 1.052 59 K CA 0.750 56.806 56.287 -0.385 0.000 0.952 59 K CB -0.553 31.512 32.500 -0.725 0.000 0.729 59 K HN -0.055 nan 8.250 nan 0.000 0.446 60 V N 2.095 122.027 119.914 0.029 0.000 2.295 60 V HA -0.275 3.845 4.120 0.001 0.000 0.246 60 V C 1.980 178.115 176.094 0.069 0.000 1.049 60 V CA 1.758 64.142 62.300 0.140 0.000 1.024 60 V CB -0.367 31.505 31.823 0.082 0.000 0.648 60 V HN 0.284 nan 8.190 nan 0.000 0.447 61 K N 0.266 120.677 120.400 0.019 0.000 2.103 61 K HA -0.148 4.173 4.320 0.001 0.000 0.207 61 K C 2.270 178.881 176.600 0.017 0.000 1.048 61 K CA 1.521 57.813 56.287 0.008 0.000 0.930 61 K CB -0.415 32.081 32.500 -0.007 0.000 0.716 61 K HN 0.490 nan 8.250 nan 0.000 0.444 62 A N 0.734 123.559 122.820 0.007 0.000 1.930 62 A HA -0.197 4.123 4.320 0.001 0.000 0.217 62 A C 1.926 179.559 177.584 0.082 0.000 1.175 62 A CA 1.617 53.666 52.037 0.019 0.000 0.627 62 A CB -0.633 18.354 19.000 -0.022 0.000 0.815 62 A HN 0.335 nan 8.150 nan 0.000 0.443 63 H N -0.309 118.785 119.070 0.040 0.000 2.389 63 H HA 0.025 4.581 4.556 0.001 0.000 0.299 63 H C 2.164 177.554 175.328 0.103 0.000 1.081 63 H CA 1.554 57.683 56.048 0.136 0.000 1.345 63 H CB -0.491 29.451 29.762 0.301 0.000 1.393 63 H HN 0.344 nan 8.280 nan 0.000 0.520 64 G N 0.631 109.453 108.800 0.037 0.000 2.440 64 G HA2 -0.345 3.616 3.960 0.001 0.000 0.218 64 G HA3 -0.345 3.616 3.960 0.001 0.000 0.218 64 G C 1.690 176.576 174.900 -0.023 0.000 1.154 64 G CA 0.937 46.025 45.100 -0.020 0.000 0.767 64 G HN 0.502 nan 8.290 nan 0.000 0.552 65 K N 0.733 121.132 120.400 -0.002 0.000 2.097 65 K HA -0.073 4.248 4.320 0.001 0.000 0.205 65 K C 2.345 178.962 176.600 0.027 0.000 1.050 65 K CA 1.579 57.877 56.287 0.019 0.000 0.938 65 K CB -0.253 32.260 32.500 0.021 0.000 0.718 65 K HN 0.314 nan 8.250 nan 0.000 0.442 66 K N 0.558 120.953 120.400 -0.007 0.000 2.026 66 K HA -0.097 4.224 4.320 0.001 0.000 0.208 66 K C 1.982 178.581 176.600 -0.001 0.000 1.048 66 K CA 1.412 57.698 56.287 -0.001 0.000 0.929 66 K CB 0.004 32.496 32.500 -0.012 0.000 0.713 66 K HN 0.027 nan 8.250 nan 0.000 0.439 67 V N 1.266 121.118 119.914 -0.103 0.000 2.295 67 V HA -0.232 3.889 4.120 0.001 0.000 0.246 67 V C 2.242 178.395 176.094 0.098 0.000 1.049 67 V CA 1.470 63.752 62.300 -0.030 0.000 1.024 67 V CB -0.317 31.442 31.823 -0.107 0.000 0.648 67 V HN 0.312 nan 8.190 nan 0.000 0.447 68 L N 0.660 121.944 121.223 0.102 0.000 2.291 68 L HA 0.086 4.427 4.340 0.001 0.000 0.214 68 L C 2.308 179.377 176.870 0.333 0.000 1.120 68 L CA 1.728 56.706 54.840 0.230 0.000 0.799 68 L CB -0.935 41.239 42.059 0.192 0.000 0.925 68 L HN 0.316 nan 8.230 nan 0.000 0.446 69 G N -1.275 107.656 108.800 0.219 0.000 2.408 69 G HA2 -0.227 3.733 3.960 0.001 0.000 0.217 69 G HA3 -0.227 3.733 3.960 0.001 0.000 0.217 69 G C 1.638 176.667 174.900 0.214 0.000 1.150 69 G CA 0.670 45.897 45.100 0.211 0.000 0.776 69 G HN 0.494 nan 8.290 nan 0.000 0.542 70 A N 0.324 123.272 122.820 0.213 0.000 1.929 70 A HA 0.142 4.463 4.320 0.001 0.000 0.216 70 A C 2.127 179.901 177.584 0.316 0.000 1.176 70 A CA 1.364 53.541 52.037 0.233 0.000 0.628 70 A CB -0.519 18.635 19.000 0.257 0.000 0.816 70 A HN 0.366 nan 8.150 nan 0.000 0.444 71 F N 0.911 120.964 119.950 0.172 0.000 2.095 71 F HA -0.192 4.335 4.527 0.001 0.000 0.298 71 F C 2.734 178.540 175.800 0.010 0.000 1.104 71 F CA 1.947 60.013 58.000 0.110 0.000 1.232 71 F CB -0.438 38.578 39.000 0.027 0.000 0.987 71 F HN 0.240 nan 8.300 nan 0.000 0.475 72 S N -0.035 115.792 115.700 0.212 0.000 2.359 72 S HA -0.220 4.250 4.470 0.001 0.000 0.224 72 S C 1.745 176.327 174.600 -0.030 0.000 1.035 72 S CA 1.897 60.163 58.200 0.109 0.000 1.018 72 S CB -0.625 62.907 63.200 0.553 0.000 0.876 72 S HN 0.500 nan 8.310 nan 0.000 0.448 73 D N 0.513 120.938 120.400 0.041 0.000 2.264 73 D HA 0.038 4.678 4.640 0.001 0.000 0.208 73 D C 1.931 178.184 176.300 -0.078 0.000 0.966 73 D CA 0.970 54.964 54.000 -0.010 0.000 0.864 73 D CB -0.867 39.950 40.800 0.028 0.000 0.933 73 D HN 0.546 nan 8.370 nan 0.000 0.499 74 G N 0.496 109.223 108.800 -0.122 0.000 2.443 74 G HA2 -0.144 3.816 3.960 0.001 0.000 0.219 74 G HA3 -0.144 3.816 3.960 0.001 0.000 0.219 74 G C 1.611 176.376 174.900 -0.225 0.000 1.131 74 G CA -0.023 44.982 45.100 -0.159 0.000 0.775 74 G HN 0.270 nan 8.290 nan 0.000 0.547 75 L N 0.539 121.534 121.223 -0.380 0.000 2.362 75 L HA 0.030 4.370 4.340 0.001 0.000 0.219 75 L C 3.001 179.683 176.870 -0.313 0.000 1.134 75 L CA 0.628 55.211 54.840 -0.428 0.000 0.807 75 L CB -0.147 41.553 42.059 -0.598 0.000 0.927 75 L HN 0.316 nan 8.230 nan 0.000 0.447 76 A N -1.467 121.152 122.820 -0.335 0.000 2.238 76 A HA -0.059 4.262 4.320 0.001 0.000 0.208 76 A C 0.678 177.874 177.584 -0.647 0.000 1.177 76 A CA 0.500 52.261 52.037 -0.460 0.000 0.804 76 A CB -0.545 18.134 19.000 -0.536 0.000 0.823 76 A HN 0.516 nan 8.150 nan 0.000 0.482 77 H N -1.153 117.821 119.070 -0.160 0.000 2.676 77 H HA 0.359 4.915 4.556 0.001 0.000 0.238 77 H C 0.867 176.116 175.328 -0.131 0.000 1.276 77 H CA -0.367 55.595 56.048 -0.144 0.000 0.983 77 H CB 0.250 29.906 29.762 -0.177 0.000 2.000 77 H HN 0.237 nan 8.280 nan 0.000 0.584 78 L N 0.038 121.216 121.223 -0.074 0.000 2.191 78 L HA -0.150 4.191 4.340 0.001 0.000 0.212 78 L C 1.071 177.915 176.870 -0.043 0.000 1.103 78 L CA 1.210 56.000 54.840 -0.084 0.000 0.769 78 L CB 0.061 42.042 42.059 -0.131 0.000 0.908 78 L HN 0.486 nan 8.230 nan 0.000 0.438 79 D N -0.512 119.874 120.400 -0.022 0.000 2.340 79 D HA -0.033 4.608 4.640 0.001 0.000 0.220 79 D C 0.390 176.687 176.300 -0.006 0.000 1.039 79 D CA 0.499 54.493 54.000 -0.010 0.000 0.866 79 D CB 0.078 40.875 40.800 -0.005 0.000 0.913 79 D HN 0.208 nan 8.370 nan 0.000 0.523 80 N N 0.432 119.130 118.700 -0.004 0.000 2.639 80 N HA 0.094 4.834 4.740 0.001 0.000 0.265 80 N C 0.721 176.211 175.510 -0.034 0.000 1.689 80 N CA -0.042 52.992 53.050 -0.026 0.000 0.813 80 N CB 0.057 38.518 38.487 -0.042 0.000 1.353 80 N HN -0.124 nan 8.380 nan 0.000 0.510 81 L N 0.076 121.300 121.223 0.002 0.000 2.109 81 L HA 0.017 4.357 4.340 0.001 0.000 0.207 81 L C 2.195 179.133 176.870 0.112 0.000 1.086 81 L CA 0.868 55.759 54.840 0.085 0.000 0.760 81 L CB -0.112 42.015 42.059 0.113 0.000 0.910 81 L HN 0.317 nan 8.230 nan 0.000 0.437 82 K N 0.099 120.509 120.400 0.017 0.000 2.032 82 K HA -0.155 4.165 4.320 0.001 0.000 0.209 82 K C 2.080 178.698 176.600 0.030 0.000 1.048 82 K CA 1.551 57.835 56.287 -0.004 0.000 0.927 82 K CB -0.425 31.980 32.500 -0.158 0.000 0.712 82 K HN 0.411 nan 8.250 nan 0.000 0.441 83 G N 0.140 108.923 108.800 -0.028 0.000 2.403 83 G HA2 -0.187 3.774 3.960 0.001 0.000 0.216 83 G HA3 -0.187 3.774 3.960 0.001 0.000 0.216 83 G C 1.427 176.256 174.900 -0.118 0.000 1.154 83 G CA 1.009 46.079 45.100 -0.051 0.000 0.784 83 G HN 0.226 nan 8.290 nan 0.000 0.538 84 T N 0.640 115.064 114.554 -0.216 0.000 2.803 84 T HA -0.066 4.284 4.350 0.001 0.000 0.269 84 T C 1.379 175.803 174.700 -0.460 0.000 1.052 84 T CA 0.862 62.701 62.100 -0.436 0.000 1.136 84 T CB -0.225 68.268 68.868 -0.624 0.000 0.864 84 T HN 0.247 nan 8.240 nan 0.000 0.467 85 F N -0.072 119.840 119.950 -0.062 0.000 2.688 85 F HA 0.572 5.100 4.527 0.001 0.000 0.310 85 F C 1.878 177.677 175.800 -0.002 0.000 1.098 85 F CA -0.958 57.015 58.000 -0.045 0.000 1.228 85 F CB -0.373 38.580 39.000 -0.078 0.000 1.042 85 F HN 0.045 nan 8.300 nan 0.000 0.557 86 A N 0.018 122.921 122.820 0.139 0.000 1.873 86 A HA -0.210 4.110 4.320 0.001 0.000 0.218 86 A C 2.282 179.933 177.584 0.112 0.000 1.193 86 A CA 2.730 54.847 52.037 0.133 0.000 0.629 86 A CB -1.141 17.910 19.000 0.085 0.000 0.826 86 A HN 0.286 nan 8.150 nan 0.000 0.447 87 T N 0.162 114.762 114.554 0.076 0.000 2.821 87 T HA 0.006 4.356 4.350 0.001 0.000 0.267 87 T C 1.783 176.548 174.700 0.109 0.000 1.046 87 T CA 1.163 63.304 62.100 0.069 0.000 1.139 87 T CB -0.293 68.598 68.868 0.037 0.000 0.871 87 T HN 0.324 nan 8.240 nan 0.000 0.454 88 L N 0.835 122.152 121.223 0.157 0.000 2.141 88 L HA -0.095 4.246 4.340 0.001 0.000 0.209 88 L C 2.847 179.885 176.870 0.279 0.000 1.094 88 L CA 0.907 55.892 54.840 0.242 0.000 0.763 88 L CB -0.480 41.753 42.059 0.290 0.000 0.908 88 L HN 0.305 nan 8.230 nan 0.000 0.437 89 S N 0.022 115.841 115.700 0.198 0.000 2.356 89 S HA -0.227 4.244 4.470 0.001 0.000 0.223 89 S C 1.771 176.456 174.600 0.141 0.000 1.032 89 S CA 1.641 59.967 58.200 0.211 0.000 1.005 89 S CB -0.097 63.236 63.200 0.221 0.000 0.867 89 S HN 0.471 nan 8.310 nan 0.000 0.449 90 E N 0.384 120.637 120.200 0.089 0.000 2.110 90 E HA -0.152 4.198 4.350 0.001 0.000 0.193 90 E C 2.112 178.701 176.600 -0.019 0.000 0.988 90 E CA 1.289 57.699 56.400 0.016 0.000 0.804 90 E CB -0.303 29.415 29.700 0.031 0.000 0.745 90 E HN 0.470 nan 8.360 nan 0.000 0.458 91 L N 0.355 121.600 121.223 0.038 0.000 2.093 91 L HA -0.141 4.200 4.340 0.001 0.000 0.208 91 L C 1.959 178.779 176.870 -0.083 0.000 1.085 91 L CA 1.856 56.682 54.840 -0.023 0.000 0.755 91 L CB -0.212 41.847 42.059 0.000 0.000 0.904 91 L HN 0.039 nan 8.230 nan 0.000 0.435 92 H N -2.127 116.932 119.070 -0.018 0.000 2.457 92 H HA -0.146 4.411 4.556 0.001 0.000 0.294 92 H C 2.310 177.553 175.328 -0.141 0.000 1.064 92 H CA 1.670 57.740 56.048 0.036 0.000 1.330 92 H CB -0.318 29.643 29.762 0.332 0.000 1.395 92 H HN 0.559 nan 8.280 nan 0.000 0.541 93 C N 0.194 119.277 119.300 -0.362 0.000 2.587 93 C HA -0.076 4.385 4.460 0.001 0.000 0.282 93 C C 2.268 177.029 174.990 -0.382 0.000 1.277 93 C CA 0.935 59.510 59.018 -0.739 0.000 1.702 93 C CB -0.416 26.566 27.740 -1.263 0.000 2.113 93 C HN 0.524 nan 8.230 nan 0.000 0.490 94 D N 0.351 120.587 120.400 -0.274 0.000 2.149 94 D HA -0.042 4.599 4.640 0.001 0.000 0.201 94 D C 2.238 178.376 176.300 -0.271 0.000 0.972 94 D CA 1.144 55.051 54.000 -0.155 0.000 0.835 94 D CB -0.239 40.543 40.800 -0.030 0.000 0.966 94 D HN 0.471 nan 8.370 nan 0.000 0.476 95 K N -0.194 119.996 120.400 -0.350 0.000 2.262 95 K HA 0.243 4.564 4.320 0.001 0.000 0.200 95 K C 2.114 178.370 176.600 -0.573 0.000 1.058 95 K CA 0.123 56.197 56.287 -0.355 0.000 0.974 95 K CB 0.160 32.558 32.500 -0.171 0.000 0.910 95 K HN 0.157 nan 8.250 nan 0.000 0.484 96 L N 0.507 121.431 121.223 -0.499 0.000 2.477 96 L HA 0.114 4.455 4.340 0.001 0.000 0.220 96 L C -0.312 176.435 176.870 -0.205 0.000 1.106 96 L CA 0.048 54.694 54.840 -0.324 0.000 0.851 96 L CB -0.389 41.487 42.059 -0.305 0.000 0.994 96 L HN 0.310 nan 8.230 nan 0.000 0.462 97 H N -0.695 118.393 119.070 0.031 0.000 2.692 97 H HA -0.109 4.448 4.556 0.001 0.000 0.316 97 H C -0.275 175.170 175.328 0.195 0.000 1.176 97 H CA 0.146 56.253 56.048 0.099 0.000 1.142 97 H CB -2.122 27.697 29.762 0.095 0.000 1.475 97 H HN 0.067 nan 8.280 nan 0.000 0.423 98 V N 1.582 121.600 119.914 0.173 0.000 2.385 98 V HA 0.030 4.150 4.120 0.001 0.000 0.269 98 V C 0.985 177.132 176.094 0.088 0.000 1.043 98 V CA -0.575 61.727 62.300 0.003 0.000 0.906 98 V CB 1.678 33.385 31.823 -0.193 0.000 0.995 98 V HN 0.303 nan 8.190 nan 0.000 0.467 99 D N 7.828 128.285 120.400 0.094 0.000 2.472 99 D HA 0.067 4.708 4.640 0.001 0.000 0.248 99 D C -1.503 174.571 176.300 -0.377 0.000 1.174 99 D CA -1.613 52.360 54.000 -0.046 0.000 0.883 99 D CB 1.742 42.567 40.800 0.041 0.000 1.149 99 D HN 0.236 nan 8.370 nan 0.000 0.488 100 P HA -0.131 nan 4.420 nan 0.000 0.223 100 P C 0.947 177.974 177.300 -0.455 0.000 1.144 100 P CA 0.694 63.356 63.100 -0.729 0.000 0.783 100 P CB 0.280 31.684 31.700 -0.493 0.000 0.771 101 E N 0.276 120.314 120.200 -0.270 0.000 2.171 101 E HA -0.209 4.142 4.350 0.001 0.000 0.197 101 E C 1.742 178.244 176.600 -0.162 0.000 0.997 101 E CA 1.337 57.649 56.400 -0.146 0.000 0.810 101 E CB -0.984 28.680 29.700 -0.060 0.000 0.738 101 E HN 0.177 nan 8.360 nan 0.000 0.467 102 N N -0.478 118.065 118.700 -0.263 0.000 2.223 102 N HA -0.145 4.596 4.740 0.001 0.000 0.185 102 N C 1.364 176.782 175.510 -0.154 0.000 1.016 102 N CA 1.099 54.028 53.050 -0.202 0.000 0.863 102 N CB -0.266 38.087 38.487 -0.224 0.000 0.983 102 N HN 0.249 nan 8.380 nan 0.000 0.429 103 F N 1.420 121.333 119.950 -0.062 0.000 2.234 103 F HA 0.014 4.541 4.527 0.001 0.000 0.299 103 F C 2.411 178.168 175.800 -0.071 0.000 1.087 103 F CA 0.549 58.497 58.000 -0.085 0.000 1.340 103 F CB -0.614 38.307 39.000 -0.131 0.000 1.031 103 F HN -0.097 nan 8.300 nan 0.000 0.500 104 R N 0.166 120.709 120.500 0.073 0.000 2.092 104 R HA -0.048 4.293 4.340 0.001 0.000 0.231 104 R C 2.205 178.493 176.300 -0.020 0.000 1.119 104 R CA 0.942 57.057 56.100 0.025 0.000 0.970 104 R CB -0.611 29.687 30.300 -0.002 0.000 0.864 104 R HN 0.273 nan 8.270 nan 0.000 0.440 105 L N 0.035 121.208 121.223 -0.083 0.000 2.056 105 L HA -0.152 4.189 4.340 0.001 0.000 0.207 105 L C 2.188 179.030 176.870 -0.047 0.000 1.078 105 L CA 0.622 55.351 54.840 -0.184 0.000 0.749 105 L CB -0.441 41.396 42.059 -0.370 0.000 0.901 105 L HN 0.191 nan 8.230 nan 0.000 0.433 106 L N 0.414 121.639 121.223 0.004 0.000 2.046 106 L HA -0.092 4.249 4.340 0.001 0.000 0.208 106 L C 2.357 179.229 176.870 0.004 0.000 1.077 106 L CA 2.109 56.964 54.840 0.026 0.000 0.747 106 L CB -1.191 40.899 42.059 0.053 0.000 0.896 106 L HN 0.150 nan 8.230 nan 0.000 0.432 107 G N -0.615 108.195 108.800 0.017 0.000 2.476 107 G HA2 -0.322 3.639 3.960 0.001 0.000 0.218 107 G HA3 -0.322 3.639 3.960 0.001 0.000 0.218 107 G C 1.702 176.629 174.900 0.046 0.000 1.164 107 G CA 1.080 46.196 45.100 0.027 0.000 0.768 107 G HN 0.449 nan 8.290 nan 0.000 0.560 108 K N -0.270 120.161 120.400 0.051 0.000 2.057 108 K HA 0.031 4.352 4.320 0.001 0.000 0.206 108 K C 2.555 179.202 176.600 0.078 0.000 1.050 108 K CA 0.958 57.291 56.287 0.077 0.000 0.935 108 K CB -0.247 32.306 32.500 0.088 0.000 0.715 108 K HN 0.211 nan 8.250 nan 0.000 0.439 109 V N 1.450 121.411 119.914 0.079 0.000 2.453 109 V HA -0.191 3.930 4.120 0.001 0.000 0.247 109 V C 2.077 178.167 176.094 -0.007 0.000 1.048 109 V CA 1.132 63.465 62.300 0.054 0.000 1.049 109 V CB -0.281 31.584 31.823 0.070 0.000 0.672 109 V HN 0.246 nan 8.190 nan 0.000 0.457 110 L N 0.081 121.288 121.223 -0.026 0.000 2.046 110 L HA -0.108 4.233 4.340 0.001 0.000 0.208 110 L C 2.367 179.197 176.870 -0.067 0.000 1.077 110 L CA 1.909 56.709 54.840 -0.068 0.000 0.747 110 L CB -0.586 41.398 42.059 -0.125 0.000 0.896 110 L HN 0.141 nan 8.230 nan 0.000 0.432 111 V N -1.225 118.685 119.914 -0.007 0.000 2.343 111 V HA -0.353 3.768 4.120 0.001 0.000 0.247 111 V C 2.660 178.675 176.094 -0.131 0.000 1.051 111 V CA 1.838 64.133 62.300 -0.008 0.000 1.036 111 V CB -0.886 31.033 31.823 0.159 0.000 0.654 111 V HN 0.624 nan 8.190 nan 0.000 0.451 112 C N -0.705 118.564 119.300 -0.051 0.000 2.429 112 C HA -0.116 4.344 4.460 0.001 0.000 0.277 112 C C 2.765 177.698 174.990 -0.096 0.000 1.262 112 C CA 0.896 59.879 59.018 -0.059 0.000 1.733 112 C CB -0.853 26.872 27.740 -0.025 0.000 2.010 112 C HN 0.443 nan 8.230 nan 0.000 0.483 113 V N 0.926 120.782 119.914 -0.095 0.000 2.343 113 V HA -0.218 3.903 4.120 0.001 0.000 0.247 113 V C 2.334 178.341 176.094 -0.145 0.000 1.051 113 V CA 1.851 64.108 62.300 -0.072 0.000 1.036 113 V CB -0.589 31.177 31.823 -0.095 0.000 0.654 113 V HN 0.558 nan 8.190 nan 0.000 0.451 114 L N -0.002 121.048 121.223 -0.289 0.000 2.083 114 L HA -0.173 4.168 4.340 0.001 0.000 0.209 114 L C 2.707 179.266 176.870 -0.519 0.000 1.083 114 L CA 1.595 56.204 54.840 -0.386 0.000 0.752 114 L CB -0.803 40.886 42.059 -0.616 0.000 0.899 114 L HN 0.370 nan 8.230 nan 0.000 0.433 115 A N -1.165 121.219 122.820 -0.726 0.000 1.898 115 A HA -0.263 4.058 4.320 0.001 0.000 0.216 115 A C 2.254 179.816 177.584 -0.036 0.000 1.181 115 A CA 1.559 53.375 52.037 -0.369 0.000 0.620 115 A CB -0.899 18.025 19.000 -0.126 0.000 0.819 115 A HN 0.513 nan 8.150 nan 0.000 0.442 116 H N -2.060 116.931 119.070 -0.132 0.000 2.357 116 H HA -0.177 4.380 4.556 0.001 0.000 0.301 116 H C 2.151 177.407 175.328 -0.121 0.000 1.082 116 H CA 1.902 57.898 56.048 -0.086 0.000 1.342 116 H CB 0.013 29.734 29.762 -0.068 0.000 1.389 116 H HN 0.638 nan 8.280 nan 0.000 0.511 117 H N -0.911 117.943 119.070 -0.360 0.000 2.357 117 H HA -0.086 4.470 4.556 0.001 0.000 0.301 117 H C 1.222 176.175 175.328 -0.624 0.000 1.082 117 H CA 1.991 57.670 56.048 -0.614 0.000 1.342 117 H CB 0.030 29.291 29.762 -0.836 0.000 1.389 117 H HN 0.279 nan 8.280 nan 0.000 0.511 118 F N -0.841 119.095 119.950 -0.024 0.000 2.678 118 F HA 0.244 4.771 4.527 0.001 0.000 0.305 118 F C 1.900 177.721 175.800 0.034 0.000 1.090 118 F CA 0.466 58.474 58.000 0.014 0.000 1.272 118 F CB 0.029 39.076 39.000 0.078 0.000 1.060 118 F HN 0.298 nan 8.300 nan 0.000 0.576 119 G N 2.057 110.944 108.800 0.145 0.000 2.652 119 G HA2 -0.480 3.480 3.960 0.001 0.000 0.318 119 G HA3 -0.480 3.480 3.960 0.001 0.000 0.318 119 G C 1.536 176.546 174.900 0.185 0.000 1.295 119 G CA 0.958 46.133 45.100 0.125 0.000 0.999 119 G HN 0.459 nan 8.290 nan 0.000 0.548 120 K N 1.087 121.565 120.400 0.130 0.000 2.281 120 K HA -0.085 4.236 4.320 0.001 0.000 0.203 120 K C 2.114 178.795 176.600 0.134 0.000 1.046 120 K CA 2.170 58.528 56.287 0.117 0.000 0.938 120 K CB -0.165 32.380 32.500 0.076 0.000 0.737 120 K HN 0.655 nan 8.250 nan 0.000 0.458 121 E N 0.239 120.540 120.200 0.168 0.000 2.333 121 E HA -0.145 4.205 4.350 0.001 0.000 0.198 121 E C -0.298 176.402 176.600 0.168 0.000 1.007 121 E CA 0.262 56.750 56.400 0.147 0.000 0.845 121 E CB -0.024 29.774 29.700 0.164 0.000 0.766 121 E HN 0.368 nan 8.360 nan 0.000 0.507 122 F N 2.492 122.490 119.950 0.080 0.000 2.573 122 F HA 0.125 4.653 4.527 0.001 0.000 0.349 122 F C 0.129 175.963 175.800 0.058 0.000 1.213 122 F CA -0.377 57.662 58.000 0.064 0.000 1.300 122 F CB -0.278 38.786 39.000 0.106 0.000 1.661 122 F HN -0.167 nan 8.300 nan 0.000 0.616 123 T N 1.572 116.047 114.554 -0.132 0.000 2.788 123 T HA 0.274 4.624 4.350 0.001 0.000 0.287 123 T C -1.676 172.915 174.700 -0.182 0.000 1.007 123 T CA -1.592 60.450 62.100 -0.096 0.000 1.005 123 T CB 1.233 70.067 68.868 -0.057 0.000 1.012 123 T HN 0.151 nan 8.240 nan 0.000 0.530 124 P HA 0.006 nan 4.420 nan 0.000 0.215 124 P C -1.497 175.741 177.300 -0.104 0.000 1.153 124 P CA 1.112 64.162 63.100 -0.083 0.000 0.853 124 P CB -1.094 30.588 31.700 -0.029 0.000 0.788 125 P HA -0.060 nan 4.420 nan 0.000 0.219 125 P C 1.579 178.813 177.300 -0.110 0.000 1.150 125 P CA 0.867 63.920 63.100 -0.079 0.000 0.814 125 P CB -0.390 31.276 31.700 -0.056 0.000 0.787 126 V N 0.281 120.092 119.914 -0.171 0.000 2.427 126 V HA -0.258 3.862 4.120 0.001 0.000 0.248 126 V C 2.764 178.693 176.094 -0.275 0.000 1.051 126 V CA 1.907 64.094 62.300 -0.189 0.000 1.048 126 V CB -1.199 30.478 31.823 -0.244 0.000 0.666 126 V HN 0.199 nan 8.190 nan 0.000 0.456 127 Q N 0.193 119.656 119.800 -0.561 0.000 2.084 127 Q HA -0.225 4.116 4.340 0.001 0.000 0.202 127 Q C 2.252 178.238 176.000 -0.022 0.000 0.978 127 Q CA 2.095 57.656 55.803 -0.404 0.000 0.844 127 Q CB -0.299 28.266 28.738 -0.288 0.000 0.898 127 Q HN 0.603 nan 8.270 nan 0.000 0.426 128 A N 0.896 123.688 122.820 -0.046 0.000 1.908 128 A HA -0.152 4.169 4.320 0.001 0.000 0.218 128 A C 2.301 179.890 177.584 0.007 0.000 1.181 128 A CA 1.832 53.869 52.037 -0.001 0.000 0.627 128 A CB -1.003 17.984 19.000 -0.022 0.000 0.818 128 A HN 0.595 nan 8.150 nan 0.000 0.445 129 A N -1.660 121.151 122.820 -0.014 0.000 1.902 129 A HA -0.083 4.237 4.320 0.001 0.000 0.217 129 A C 2.090 179.648 177.584 -0.044 0.000 1.181 129 A CA 1.530 53.534 52.037 -0.054 0.000 0.623 129 A CB -0.794 18.150 19.000 -0.094 0.000 0.818 129 A HN 0.577 nan 8.150 nan 0.000 0.443 130 Y N 0.295 120.615 120.300 0.034 0.000 2.293 130 Y HA -0.194 4.356 4.550 0.001 0.000 0.291 130 Y C 2.822 178.794 175.900 0.120 0.000 1.137 130 Y CA 1.653 59.829 58.100 0.127 0.000 1.202 130 Y CB -0.002 38.624 38.460 0.277 0.000 0.990 130 Y HN 0.333 nan 8.280 nan 0.000 0.537 131 Q N 0.466 120.400 119.800 0.224 0.000 2.084 131 Q HA -0.200 4.140 4.340 0.001 0.000 0.202 131 Q C 2.017 178.069 176.000 0.087 0.000 0.978 131 Q CA 1.421 57.314 55.803 0.152 0.000 0.844 131 Q CB -0.289 28.516 28.738 0.111 0.000 0.898 131 Q HN 0.516 nan 8.270 nan 0.000 0.426 132 K N 0.029 120.452 120.400 0.038 0.000 2.057 132 K HA -0.084 4.236 4.320 0.001 0.000 0.207 132 K C 2.236 178.829 176.600 -0.012 0.000 1.049 132 K CA 1.218 57.503 56.287 -0.003 0.000 0.931 132 K CB -0.086 32.386 32.500 -0.047 0.000 0.714 132 K HN -0.011 nan 8.250 nan 0.000 0.440 133 V N 1.535 121.432 119.914 -0.029 0.000 2.295 133 V HA -0.225 3.895 4.120 0.001 0.000 0.246 133 V C 2.409 178.534 176.094 0.052 0.000 1.049 133 V CA 1.931 64.201 62.300 -0.049 0.000 1.024 133 V CB -0.534 31.199 31.823 -0.150 0.000 0.648 133 V HN 0.238 nan 8.190 nan 0.000 0.447 134 V N -0.798 119.208 119.914 0.154 0.000 2.515 134 V HA -0.101 4.020 4.120 0.001 0.000 0.250 134 V C 2.479 178.625 176.094 0.086 0.000 1.058 134 V CA 1.756 64.166 62.300 0.183 0.000 1.064 134 V CB -1.383 30.550 31.823 0.184 0.000 0.675 134 V HN 0.379 nan 8.190 nan 0.000 0.461 135 A N 1.566 124.422 122.820 0.061 0.000 1.902 135 A HA 0.052 4.373 4.320 0.001 0.000 0.217 135 A C 2.426 180.011 177.584 0.003 0.000 1.181 135 A CA 2.012 54.068 52.037 0.031 0.000 0.623 135 A CB -1.557 17.460 19.000 0.029 0.000 0.818 135 A HN 0.688 nan 8.150 nan 0.000 0.443 136 G N -0.439 108.354 108.800 -0.011 0.000 2.446 136 G HA2 -0.172 3.789 3.960 0.001 0.000 0.217 136 G HA3 -0.172 3.789 3.960 0.001 0.000 0.217 136 G C 1.528 176.388 174.900 -0.067 0.000 1.168 136 G CA 1.414 46.493 45.100 -0.035 0.000 0.771 136 G HN 0.334 nan 8.290 nan 0.000 0.551 137 V N 1.526 121.384 119.914 -0.093 0.000 2.307 137 V HA -0.104 4.016 4.120 0.001 0.000 0.245 137 V C 3.336 179.253 176.094 -0.296 0.000 1.045 137 V CA 2.000 64.152 62.300 -0.246 0.000 1.024 137 V CB -0.906 30.802 31.823 -0.192 0.000 0.651 137 V HN 0.491 nan 8.190 nan 0.000 0.449 138 A N 0.468 123.204 122.820 -0.139 0.000 1.908 138 A HA -0.246 4.074 4.320 0.001 0.000 0.218 138 A C 2.079 179.628 177.584 -0.057 0.000 1.181 138 A CA 2.133 54.122 52.037 -0.080 0.000 0.627 138 A CB -0.690 18.341 19.000 0.051 0.000 0.818 138 A HN 0.589 nan 8.150 nan 0.000 0.445 139 N N 0.389 119.066 118.700 -0.038 0.000 2.120 139 N HA -0.099 4.642 4.740 0.001 0.000 0.188 139 N C 1.894 177.401 175.510 -0.005 0.000 1.024 139 N CA 1.561 54.608 53.050 -0.005 0.000 0.852 139 N CB -0.604 37.881 38.487 -0.004 0.000 1.003 139 N HN 0.474 nan 8.380 nan 0.000 0.424 140 A N 1.079 123.861 122.820 -0.064 0.000 1.902 140 A HA -0.040 4.281 4.320 0.001 0.000 0.217 140 A C 2.342 179.915 177.584 -0.017 0.000 1.181 140 A CA 0.910 52.934 52.037 -0.022 0.000 0.623 140 A CB -0.723 18.284 19.000 0.013 0.000 0.818 140 A HN 0.225 nan 8.150 nan 0.000 0.443 141 L N -1.089 119.985 121.223 -0.248 0.000 2.275 141 L HA -0.095 4.245 4.340 0.001 0.000 0.215 141 L C 2.651 179.539 176.870 0.030 0.000 1.119 141 L CA 0.792 55.425 54.840 -0.344 0.000 0.790 141 L CB -0.190 41.184 42.059 -1.142 0.000 0.919 141 L HN 0.437 nan 8.230 nan 0.000 0.443 142 A N -2.134 120.740 122.820 0.089 0.000 2.275 142 A HA -0.109 4.212 4.320 0.001 0.000 0.212 142 A C 2.039 179.786 177.584 0.273 0.000 1.201 142 A CA 0.096 52.198 52.037 0.108 0.000 0.843 142 A CB -0.707 18.273 19.000 -0.033 0.000 0.873 142 A HN 0.440 nan 8.150 nan 0.000 0.492 143 H N -0.020 119.149 119.070 0.164 0.000 2.423 143 H HA -0.010 4.547 4.556 0.001 0.000 0.297 143 H C 0.637 176.082 175.328 0.196 0.000 1.075 143 H CA 1.212 57.346 56.048 0.144 0.000 1.342 143 H CB 0.304 30.124 29.762 0.096 0.000 1.395 143 H HN 0.149 nan 8.280 nan 0.000 0.530 144 K N 0.639 121.133 120.400 0.155 0.000 2.387 144 K HA 0.034 4.355 4.320 0.001 0.000 0.198 144 K C -0.616 176.100 176.600 0.194 0.000 1.022 144 K CA -0.244 56.080 56.287 0.063 0.000 1.128 144 K CB -0.539 32.011 32.500 0.083 0.000 0.853 144 K HN 0.218 nan 8.250 nan 0.000 0.523 145 Y N 1.665 122.017 120.300 0.087 0.000 2.497 145 Y HA 0.037 4.588 4.550 0.001 0.000 0.334 145 Y C 1.166 177.123 175.900 0.096 0.000 1.199 145 Y CA 0.193 58.335 58.100 0.071 0.000 1.425 145 Y CB 0.324 38.813 38.460 0.050 0.000 1.291 145 Y HN 0.303 nan 8.280 nan 0.000 0.562 146 H N 0.000 119.131 119.070 0.102 0.000 2.539 146 H HA 0.000 4.557 4.556 0.001 0.000 0.296 146 H CA 0.000 56.085 56.048 0.061 0.000 1.023 146 H CB 0.000 29.769 29.762 0.012 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496