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 1ww5_1_C DATA FIRST_RESID 2 DATA SEQUENCE TTSAVNIYNI SAGASVDLAA PVTTGDIVTF FSSALNLSAG AGSPNNTALN DATA SEQUENCE LLSENGAYLL HIAFRLQENV IVFNSRQPNA PWLVEQRVSN VANQFIGSGG DATA SEQUENCE KAMVTVFDHG DKYQVVINEK TVIQYTKQIS GTTSSLSYNS TEGTSIFSTV DATA SEQUENCE VEAVTYTGLA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.713 174.700 0.022 0.000 1.109 2 T CA 0.000 62.113 62.100 0.021 0.000 1.349 2 T CB 0.000 68.879 68.868 0.018 0.000 0.612 3 T N 1.205 115.775 114.554 0.026 0.000 3.732 3 T HA 0.634 4.984 4.350 -0.000 0.000 0.234 3 T C 0.017 174.737 174.700 0.033 0.000 1.146 3 T CA -0.344 61.772 62.100 0.026 0.000 1.454 3 T CB 0.606 69.486 68.868 0.021 0.000 0.910 3 T HN 0.232 nan 8.240 nan 0.000 0.640 4 S N 1.587 117.312 115.700 0.042 0.000 2.587 4 S HA 0.666 5.136 4.470 -0.000 0.000 0.260 4 S C 0.544 175.178 174.600 0.056 0.000 1.353 4 S CA -0.384 57.851 58.200 0.059 0.000 0.995 4 S CB 0.487 63.733 63.200 0.075 0.000 0.912 4 S HN 1.101 nan 8.310 nan 0.000 0.568 5 A N 0.787 123.646 122.820 0.065 0.000 2.515 5 A HA 0.695 5.015 4.320 -0.000 0.000 0.298 5 A C -1.233 176.363 177.584 0.020 0.000 1.059 5 A CA -0.638 51.421 52.037 0.036 0.000 0.698 5 A CB 1.311 20.323 19.000 0.018 0.000 1.289 5 A HN 0.551 nan 8.150 nan 0.000 0.404 6 V N 2.858 122.754 119.914 -0.030 0.000 2.448 6 V HA 0.486 4.606 4.120 -0.000 0.000 0.295 6 V C -0.558 175.433 176.094 -0.173 0.000 1.025 6 V CA -0.793 61.429 62.300 -0.130 0.000 0.859 6 V CB 1.628 33.394 31.823 -0.096 0.000 0.988 6 V HN 0.858 nan 8.190 nan 0.000 0.431 7 N N 4.436 122.990 118.700 -0.243 0.000 2.249 7 N HA 0.629 5.369 4.740 -0.000 0.000 0.296 7 N C -1.263 173.950 175.510 -0.495 0.000 1.051 7 N CA -0.412 52.429 53.050 -0.347 0.000 0.815 7 N CB 2.938 41.272 38.487 -0.256 0.000 1.487 7 N HN 0.502 nan 8.380 nan 0.000 0.475 8 I N 2.333 122.531 120.570 -0.620 0.000 2.433 8 I HA 0.411 4.581 4.170 -0.000 0.000 0.292 8 I C -1.091 174.630 176.117 -0.658 0.000 1.001 8 I CA -0.686 60.324 61.300 -0.484 0.000 1.119 8 I CB 1.004 38.840 38.000 -0.274 0.000 1.289 8 I HN 0.354 nan 8.210 nan 0.000 0.438 9 Y N 3.691 123.954 120.300 -0.062 0.000 2.477 9 Y HA 0.418 4.968 4.550 0.000 0.000 0.347 9 Y C -0.166 175.730 175.900 -0.006 0.000 0.981 9 Y CA -1.073 57.009 58.100 -0.031 0.000 1.033 9 Y CB 1.554 39.997 38.460 -0.028 0.000 1.245 9 Y HN 0.413 nan 8.280 nan 0.000 0.455 10 N N 3.261 122.062 118.700 0.169 0.000 2.444 10 N HA 0.464 5.204 4.740 -0.000 0.000 0.262 10 N C -1.242 174.355 175.510 0.145 0.000 0.974 10 N CA -0.290 52.831 53.050 0.119 0.000 0.933 10 N CB 1.520 40.051 38.487 0.074 0.000 1.137 10 N HN 0.584 nan 8.380 nan 0.000 0.498 11 I N 1.380 122.045 120.570 0.159 0.000 2.355 11 I HA 0.195 4.365 4.170 -0.000 0.000 0.288 11 I C 0.363 176.635 176.117 0.258 0.000 0.999 11 I CA -0.451 60.967 61.300 0.196 0.000 1.163 11 I CB 1.199 39.337 38.000 0.230 0.000 1.316 11 I HN 0.153 nan 8.210 nan 0.000 0.454 12 S N 4.306 120.127 115.700 0.203 0.000 2.584 12 S HA 0.505 4.975 4.470 -0.000 0.000 0.273 12 S C 0.462 175.159 174.600 0.162 0.000 1.311 12 S CA -0.722 57.588 58.200 0.184 0.000 1.034 12 S CB 1.405 64.661 63.200 0.094 0.000 0.939 12 S HN 0.720 nan 8.310 nan 0.000 0.513 13 A N 1.576 124.417 122.820 0.035 0.000 2.546 13 A HA 0.484 4.804 4.320 -0.000 0.000 0.243 13 A C 1.491 178.945 177.584 -0.216 0.000 1.063 13 A CA 0.379 52.163 52.037 -0.422 0.000 0.757 13 A CB -0.991 17.726 19.000 -0.471 0.000 0.991 13 A HN 1.744 nan 8.150 nan 0.000 0.503 14 G N 0.438 109.098 108.800 -0.233 0.000 2.194 14 G HA2 0.186 4.146 3.960 -0.000 0.000 0.236 14 G HA3 0.186 4.146 3.960 -0.000 0.000 0.236 14 G C 0.487 175.369 174.900 -0.030 0.000 0.987 14 G CA 0.549 45.588 45.100 -0.102 0.000 0.635 14 G HN 2.167 nan 8.290 nan 0.000 0.520 15 A N -0.378 122.442 122.820 0.001 0.000 2.282 15 A HA 0.979 5.299 4.320 -0.000 0.000 0.324 15 A C 0.351 177.971 177.584 0.061 0.000 1.119 15 A CA 0.583 52.642 52.037 0.038 0.000 0.880 15 A CB 1.427 20.459 19.000 0.053 0.000 1.294 15 A HN 1.894 nan 8.150 nan 0.000 0.493 16 S N -0.791 114.934 115.700 0.042 0.000 2.541 16 S HA 0.692 5.162 4.470 -0.000 0.000 0.280 16 S C -0.648 173.955 174.600 0.007 0.000 1.112 16 S CA -0.207 58.009 58.200 0.027 0.000 0.925 16 S CB 0.872 64.073 63.200 0.003 0.000 1.067 16 S HN 1.958 nan 8.310 nan 0.000 0.479 17 V N -1.122 118.777 119.914 -0.026 0.000 2.769 17 V HA 0.661 4.781 4.120 -0.000 0.000 0.312 17 V C -1.076 174.947 176.094 -0.118 0.000 1.061 17 V CA -0.850 61.414 62.300 -0.061 0.000 0.931 17 V CB 1.698 33.466 31.823 -0.091 0.000 1.010 17 V HN 0.880 nan 8.190 nan 0.000 0.433 18 D N 3.900 124.251 120.400 -0.081 0.000 2.277 18 D HA 0.414 5.054 4.640 -0.000 0.000 0.249 18 D C -0.033 176.201 176.300 -0.111 0.000 1.134 18 D CA 0.047 54.001 54.000 -0.077 0.000 0.863 18 D CB 1.989 42.776 40.800 -0.023 0.000 1.143 18 D HN 0.548 nan 8.370 nan 0.000 0.458 19 L N 1.830 122.962 121.223 -0.152 0.000 2.410 19 L HA 0.119 4.459 4.340 -0.000 0.000 0.273 19 L C 1.683 178.587 176.870 0.056 0.000 1.152 19 L CA -0.434 54.324 54.840 -0.137 0.000 0.855 19 L CB 0.866 42.845 42.059 -0.132 0.000 1.129 19 L HN 0.449 nan 8.230 nan 0.000 0.463 20 A N 3.431 126.379 122.820 0.214 0.000 1.969 20 A HA 0.193 4.513 4.320 -0.000 0.000 0.218 20 A C 1.041 178.681 177.584 0.093 0.000 1.169 20 A CA 1.362 53.486 52.037 0.144 0.000 0.635 20 A CB -0.109 18.976 19.000 0.142 0.000 0.810 20 A HN 0.747 nan 8.150 nan 0.000 0.445 21 A N 0.410 123.296 122.820 0.109 0.000 2.353 21 A HA 0.640 4.960 4.320 -0.000 0.000 0.299 21 A C -2.882 174.734 177.584 0.054 0.000 1.089 21 A CA -1.761 50.316 52.037 0.068 0.000 0.736 21 A CB 0.931 19.968 19.000 0.061 0.000 1.195 21 A HN 0.156 nan 8.150 nan 0.000 0.447 22 P HA 0.241 nan 4.420 nan 0.000 0.269 22 P C -0.451 176.873 177.300 0.039 0.000 1.215 22 P CA 0.011 63.129 63.100 0.030 0.000 0.780 22 P CB 0.966 32.684 31.700 0.029 0.000 0.898 23 V N 2.071 122.009 119.914 0.041 0.000 2.370 23 V HA 0.405 4.525 4.120 -0.000 0.000 0.279 23 V C 0.872 177.015 176.094 0.082 0.000 1.029 23 V CA 0.140 62.475 62.300 0.060 0.000 0.870 23 V CB 0.917 32.773 31.823 0.055 0.000 0.984 23 V HN 0.757 nan 8.190 nan 0.000 0.451 24 T N 2.491 117.093 114.554 0.080 0.000 2.742 24 T HA 0.352 4.702 4.350 -0.000 0.000 0.282 24 T C 0.072 174.818 174.700 0.077 0.000 1.025 24 T CA -0.337 61.809 62.100 0.076 0.000 1.020 24 T CB 1.781 70.684 68.868 0.058 0.000 1.317 24 T HN 0.612 nan 8.240 nan 0.000 0.538 25 T N 1.701 116.290 114.554 0.059 0.000 2.765 25 T HA 0.363 4.713 4.350 -0.000 0.000 0.275 25 T C 1.386 176.135 174.700 0.082 0.000 1.007 25 T CA 1.631 63.766 62.100 0.059 0.000 1.175 25 T CB -0.431 68.463 68.868 0.043 0.000 0.993 25 T HN 1.287 nan 8.240 nan 0.000 0.510 26 G N 3.623 112.490 108.800 0.112 0.000 2.234 26 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.235 26 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.235 26 G C -0.009 174.973 174.900 0.136 0.000 0.997 26 G CA -0.084 45.097 45.100 0.134 0.000 0.623 26 G HN 0.680 nan 8.290 nan 0.000 0.514 27 D N 0.358 120.827 120.400 0.115 0.000 2.383 27 D HA 0.658 5.298 4.640 -0.000 0.000 0.248 27 D C 0.752 177.107 176.300 0.092 0.000 1.170 27 D CA 0.214 54.281 54.000 0.110 0.000 0.977 27 D CB 1.345 42.201 40.800 0.093 0.000 1.120 27 D HN 0.375 nan 8.370 nan 0.000 0.481 28 I N -0.254 120.362 120.570 0.077 0.000 2.828 28 I HA 0.369 4.539 4.170 -0.000 0.000 0.302 28 I C -0.762 175.331 176.117 -0.040 0.000 1.101 28 I CA -1.011 60.268 61.300 -0.035 0.000 1.031 28 I CB 2.453 40.404 38.000 -0.081 0.000 1.231 28 I HN -0.082 nan 8.210 nan 0.000 0.427 29 V N 2.686 122.500 119.914 -0.167 0.000 2.623 29 V HA 0.509 4.629 4.120 -0.000 0.000 0.304 29 V C -0.548 175.323 176.094 -0.371 0.000 1.054 29 V CA -0.410 61.732 62.300 -0.263 0.000 0.882 29 V CB 1.974 33.633 31.823 -0.273 0.000 1.002 29 V HN 0.779 nan 8.190 nan 0.000 0.424 30 T N 4.943 119.228 114.554 -0.448 0.000 2.848 30 T HA 0.708 5.058 4.350 -0.000 0.000 0.285 30 T C -0.898 173.379 174.700 -0.704 0.000 0.995 30 T CA -0.211 61.589 62.100 -0.501 0.000 0.970 30 T CB 1.049 69.660 68.868 -0.428 0.000 0.976 30 T HN 0.295 nan 8.240 nan 0.000 0.441 31 F N 2.312 122.006 119.950 -0.427 0.000 2.436 31 F HA 0.654 5.181 4.527 -0.000 0.000 0.340 31 F C -0.352 175.097 175.800 -0.585 0.000 1.113 31 F CA -1.063 56.712 58.000 -0.375 0.000 1.022 31 F CB 1.025 39.850 39.000 -0.291 0.000 1.128 31 F HN 0.441 nan 8.300 nan 0.000 0.466 32 F N 1.420 121.322 119.950 -0.080 0.000 2.467 32 F HA 0.482 5.009 4.527 0.000 0.000 0.336 32 F C 0.145 175.781 175.800 -0.273 0.000 1.123 32 F CA -0.688 57.218 58.000 -0.155 0.000 0.964 32 F CB 2.055 40.994 39.000 -0.102 0.000 1.136 32 F HN 0.294 nan 8.300 nan 0.000 0.447 33 S N 0.810 116.381 115.700 -0.214 0.000 2.473 33 S HA 0.372 4.842 4.470 -0.000 0.000 0.307 33 S C 0.450 174.983 174.600 -0.113 0.000 1.094 33 S CA -0.501 57.504 58.200 -0.327 0.000 1.070 33 S CB 1.057 63.767 63.200 -0.817 0.000 1.019 33 S HN 0.664 nan 8.310 nan 0.000 0.480 34 S N 2.924 118.590 115.700 -0.056 0.000 2.631 34 S HA 0.592 5.062 4.470 -0.000 0.000 0.217 34 S C 0.416 175.012 174.600 -0.006 0.000 0.958 34 S CA -0.008 58.182 58.200 -0.018 0.000 0.920 34 S CB -0.153 63.041 63.200 -0.011 0.000 0.776 34 S HN 1.047 nan 8.310 nan 0.000 0.517 35 A N 0.407 123.225 122.820 -0.005 0.000 2.609 35 A HA 0.789 5.109 4.320 -0.000 0.000 0.291 35 A C -1.866 175.729 177.584 0.018 0.000 1.096 35 A CA -0.760 51.283 52.037 0.010 0.000 0.684 35 A CB 1.370 20.383 19.000 0.021 0.000 1.282 35 A HN 0.489 nan 8.150 nan 0.000 0.412 36 L N 0.992 122.204 121.223 -0.017 0.000 2.482 36 L HA 0.528 4.868 4.340 -0.000 0.000 0.269 36 L C -1.357 175.452 176.870 -0.101 0.000 0.967 36 L CA -0.150 54.639 54.840 -0.084 0.000 0.851 36 L CB 1.465 43.453 42.059 -0.119 0.000 1.242 36 L HN 0.713 nan 8.230 nan 0.000 0.404 37 N N 6.118 124.734 118.700 -0.139 0.000 2.851 37 N HA 0.314 5.054 4.740 -0.000 0.000 0.248 37 N C 0.396 175.821 175.510 -0.142 0.000 1.221 37 N CA -0.364 52.620 53.050 -0.110 0.000 0.847 37 N CB 1.001 39.439 38.487 -0.081 0.000 1.150 37 N HN 0.567 nan 8.380 nan 0.000 0.507 38 L N 0.534 121.682 121.223 -0.125 0.000 2.610 38 L HA 0.042 4.382 4.340 -0.000 0.000 0.232 38 L C 0.572 177.410 176.870 -0.054 0.000 1.149 38 L CA 0.522 55.302 54.840 -0.100 0.000 0.872 38 L CB -0.343 41.679 42.059 -0.062 0.000 0.992 38 L HN 0.439 nan 8.230 nan 0.000 0.447 39 S N -2.043 113.626 115.700 -0.051 0.000 2.512 39 S HA 0.513 4.983 4.470 -0.000 0.000 0.161 39 S C 0.321 174.899 174.600 -0.036 0.000 1.383 39 S CA -0.101 58.080 58.200 -0.033 0.000 1.248 39 S CB 1.130 64.318 63.200 -0.020 0.000 1.488 39 S HN 0.108 nan 8.310 nan 0.000 0.382 40 A N 0.865 123.658 122.820 -0.046 0.000 2.140 40 A HA 0.849 5.169 4.320 -0.000 0.000 0.209 40 A C 1.252 178.815 177.584 -0.035 0.000 1.181 40 A CA 0.396 52.407 52.037 -0.042 0.000 0.824 40 A CB 0.086 19.052 19.000 -0.056 0.000 0.879 40 A HN 1.789 nan 8.150 nan 0.000 0.480 41 G N -1.958 106.821 108.800 -0.035 0.000 2.340 41 G HA2 0.539 4.499 3.960 -0.000 0.000 0.282 41 G HA3 0.539 4.499 3.960 -0.000 0.000 0.282 41 G C -0.694 174.188 174.900 -0.029 0.000 1.312 41 G CA -0.175 44.908 45.100 -0.028 0.000 0.942 41 G HN 1.253 nan 8.290 nan 0.000 0.495 42 A N -0.811 121.994 122.820 -0.025 0.000 2.312 42 A HA 0.910 5.230 4.320 -0.000 0.000 0.328 42 A C 0.637 178.204 177.584 -0.028 0.000 1.158 42 A CA 0.513 52.535 52.037 -0.025 0.000 0.821 42 A CB 1.172 20.160 19.000 -0.020 0.000 1.170 42 A HN 2.213 nan 8.150 nan 0.000 0.490 43 G N -0.201 108.582 108.800 -0.029 0.000 2.412 43 G HA2 0.480 4.440 3.960 -0.000 0.000 0.318 43 G HA3 0.480 4.440 3.960 -0.000 0.000 0.318 43 G C -0.071 174.813 174.900 -0.025 0.000 1.146 43 G CA -0.278 44.804 45.100 -0.030 0.000 0.882 43 G HN 0.670 nan 8.290 nan 0.000 0.501 44 S N 1.815 117.502 115.700 -0.022 0.000 2.979 44 S HA 0.243 4.713 4.470 -0.000 0.000 0.210 44 S C -1.044 173.548 174.600 -0.013 0.000 1.364 44 S CA -0.738 57.452 58.200 -0.017 0.000 1.208 44 S CB 0.876 64.068 63.200 -0.014 0.000 1.167 44 S HN 0.662 nan 8.310 nan 0.000 0.519 45 P HA 0.113 nan 4.420 nan 0.000 0.236 45 P C -0.422 176.856 177.300 -0.036 0.000 1.174 45 P CA 0.042 63.124 63.100 -0.030 0.000 0.840 45 P CB 0.123 31.799 31.700 -0.040 0.000 0.947 46 N N 1.334 120.015 118.700 -0.031 0.000 2.452 46 N HA 0.049 4.789 4.740 -0.000 0.000 0.266 46 N C 0.590 176.083 175.510 -0.028 0.000 1.175 46 N CA -0.264 52.765 53.050 -0.034 0.000 0.945 46 N CB 0.322 38.800 38.487 -0.016 0.000 1.063 46 N HN -0.000 nan 8.380 nan 0.000 0.472 47 N N 0.266 118.948 118.700 -0.030 0.000 2.142 47 N HA -0.090 4.650 4.740 -0.000 0.000 0.186 47 N C 0.339 175.815 175.510 -0.057 0.000 1.023 47 N CA 0.983 54.004 53.050 -0.048 0.000 0.852 47 N CB 0.248 38.696 38.487 -0.065 0.000 0.998 47 N HN 0.633 nan 8.380 nan 0.000 0.424 48 T N -2.612 111.921 114.554 -0.034 0.000 2.982 48 T HA 0.765 5.115 4.350 -0.000 0.000 0.321 48 T C -1.820 172.922 174.700 0.071 0.000 1.229 48 T CA -0.958 61.142 62.100 0.001 0.000 1.044 48 T CB 1.741 70.558 68.868 -0.085 0.000 1.184 48 T HN 0.070 nan 8.240 nan 0.000 0.477 49 A N 3.610 126.488 122.820 0.096 0.000 2.393 49 A HA 0.825 5.145 4.320 -0.000 0.000 0.306 49 A C -1.078 176.560 177.584 0.090 0.000 1.050 49 A CA -0.904 51.152 52.037 0.032 0.000 0.724 49 A CB 1.308 20.343 19.000 0.058 0.000 1.248 49 A HN 0.945 nan 8.150 nan 0.000 0.424 50 L N 2.175 123.374 121.223 -0.039 0.000 2.341 50 L HA 0.488 4.828 4.340 -0.000 0.000 0.278 50 L C -0.595 176.241 176.870 -0.057 0.000 1.005 50 L CA -0.554 54.202 54.840 -0.140 0.000 0.818 50 L CB 1.951 43.721 42.059 -0.480 0.000 1.259 50 L HN 0.851 nan 8.230 nan 0.000 0.418 51 N N 3.255 121.982 118.700 0.045 0.000 2.238 51 N HA 0.673 5.413 4.740 -0.000 0.000 0.302 51 N C -1.552 173.993 175.510 0.058 0.000 1.072 51 N CA -0.705 52.417 53.050 0.120 0.000 0.792 51 N CB 2.422 41.054 38.487 0.242 0.000 1.425 51 N HN 0.256 nan 8.380 nan 0.000 0.478 52 L N 2.227 123.466 121.223 0.026 0.000 2.298 52 L HA 0.516 4.856 4.340 -0.000 0.000 0.284 52 L C -1.060 175.788 176.870 -0.037 0.000 1.013 52 L CA -0.265 54.570 54.840 -0.008 0.000 0.824 52 L CB 0.944 42.962 42.059 -0.068 0.000 1.221 52 L HN 0.405 nan 8.230 nan 0.000 0.418 53 L N 1.886 123.061 121.223 -0.081 0.000 2.342 53 L HA 0.698 5.038 4.340 -0.000 0.000 0.271 53 L C 0.486 177.322 176.870 -0.057 0.000 1.008 53 L CA -0.538 54.220 54.840 -0.138 0.000 0.818 53 L CB 2.072 43.977 42.059 -0.257 0.000 1.296 53 L HN 0.661 nan 8.230 nan 0.000 0.427 54 S N -0.446 115.233 115.700 -0.033 0.000 2.669 54 S HA 0.171 4.641 4.470 -0.000 0.000 0.270 54 S C 0.771 175.360 174.600 -0.018 0.000 1.225 54 S CA -0.523 57.678 58.200 0.002 0.000 0.991 54 S CB 1.223 64.442 63.200 0.031 0.000 0.987 54 S HN 0.779 nan 8.310 nan 0.000 0.552 55 E N 0.208 120.406 120.200 -0.003 0.000 2.333 55 E HA -0.198 4.152 4.350 -0.000 0.000 0.198 55 E C 1.184 177.778 176.600 -0.010 0.000 1.007 55 E CA 0.925 57.320 56.400 -0.008 0.000 0.845 55 E CB -0.169 29.533 29.700 0.002 0.000 0.766 55 E HN 0.731 nan 8.360 nan 0.000 0.507 56 N N -1.046 117.651 118.700 -0.005 0.000 2.336 56 N HA 0.025 4.765 4.740 -0.000 0.000 0.189 56 N C 0.667 176.169 175.510 -0.013 0.000 1.113 56 N CA 0.890 53.938 53.050 -0.004 0.000 0.858 56 N CB 0.747 39.238 38.487 0.007 0.000 0.970 56 N HN 0.216 nan 8.380 nan 0.000 0.471 57 G N -1.169 107.610 108.800 -0.034 0.000 2.175 57 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.244 57 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.244 57 G C 0.259 175.119 174.900 -0.066 0.000 0.982 57 G CA 0.120 45.183 45.100 -0.062 0.000 0.641 57 G HN 0.617 nan 8.290 nan 0.000 0.527 58 A N -0.347 122.463 122.820 -0.016 0.000 2.445 58 A HA 0.590 4.910 4.320 -0.000 0.000 0.242 58 A C -0.021 177.582 177.584 0.032 0.000 1.075 58 A CA 0.031 52.099 52.037 0.053 0.000 0.777 58 A CB 0.211 19.253 19.000 0.071 0.000 1.013 58 A HN 0.704 nan 8.150 nan 0.000 0.493 59 Y N 2.959 123.274 120.300 0.024 0.000 2.691 59 Y HA 0.189 4.739 4.550 -0.000 0.000 0.338 59 Y C 1.191 177.191 175.900 0.167 0.000 1.148 59 Y CA -0.184 57.977 58.100 0.101 0.000 1.430 59 Y CB 0.161 38.700 38.460 0.132 0.000 1.303 59 Y HN 0.634 nan 8.280 nan 0.000 0.499 60 L N 1.656 123.012 121.223 0.221 0.000 1.990 60 L HA -0.184 4.156 4.340 -0.000 0.000 0.213 60 L C 0.212 177.251 176.870 0.281 0.000 1.072 60 L CA 1.280 56.287 54.840 0.278 0.000 0.755 60 L CB -0.151 42.068 42.059 0.267 0.000 0.889 60 L HN 0.401 nan 8.230 nan 0.000 0.432 61 L N -1.410 119.880 121.223 0.112 0.000 2.464 61 L HA 0.405 4.745 4.340 -0.000 0.000 0.266 61 L C -1.001 175.930 176.870 0.102 0.000 0.965 61 L CA -0.434 54.381 54.840 -0.042 0.000 0.833 61 L CB 1.588 43.378 42.059 -0.449 0.000 1.296 61 L HN -0.004 nan 8.230 nan 0.000 0.405 62 H N 4.897 123.962 119.070 -0.008 0.000 2.589 62 H HA 0.705 5.261 4.556 -0.000 0.000 0.335 62 H C -1.432 173.753 175.328 -0.238 0.000 1.019 62 H CA -0.492 55.553 56.048 -0.004 0.000 1.213 62 H CB 1.089 30.873 29.762 0.038 0.000 1.472 62 H HN 0.600 nan 8.280 nan 0.000 0.508 63 I N 4.747 124.947 120.570 -0.617 0.000 2.382 63 I HA 0.557 4.727 4.170 -0.000 0.000 0.286 63 I C -0.563 175.065 176.117 -0.816 0.000 1.002 63 I CA -0.787 60.045 61.300 -0.780 0.000 1.135 63 I CB 1.538 39.283 38.000 -0.425 0.000 1.288 63 I HN 0.707 nan 8.210 nan 0.000 0.448 64 A N 6.680 128.914 122.820 -0.976 0.000 2.343 64 A HA 0.804 5.124 4.320 -0.000 0.000 0.308 64 A C -1.178 176.023 177.584 -0.638 0.000 1.092 64 A CA -0.342 51.311 52.037 -0.640 0.000 0.751 64 A CB 0.638 19.308 19.000 -0.550 0.000 1.203 64 A HN 0.497 nan 8.150 nan 0.000 0.452 65 F N 1.324 121.096 119.950 -0.297 0.000 2.385 65 F HA 0.576 5.103 4.527 -0.000 0.000 0.360 65 F C 0.793 176.489 175.800 -0.172 0.000 1.122 65 F CA -0.215 57.653 58.000 -0.220 0.000 1.090 65 F CB 1.743 40.603 39.000 -0.233 0.000 1.150 65 F HN 0.526 nan 8.300 nan 0.000 0.472 66 R N 3.386 123.867 120.500 -0.032 0.000 2.312 66 R HA 0.351 4.691 4.340 -0.000 0.000 0.310 66 R C 0.505 176.799 176.300 -0.011 0.000 1.064 66 R CA -0.430 55.649 56.100 -0.035 0.000 0.983 66 R CB 0.749 31.006 30.300 -0.071 0.000 1.139 66 R HN 0.583 nan 8.270 nan 0.000 0.536 67 L N 2.274 123.496 121.223 -0.003 0.000 1.970 67 L HA -0.275 4.065 4.340 -0.000 0.000 0.212 67 L C 2.704 179.570 176.870 -0.007 0.000 1.071 67 L CA 1.807 56.647 54.840 -0.001 0.000 0.751 67 L CB -0.494 41.555 42.059 -0.017 0.000 0.889 67 L HN 0.639 nan 8.230 nan 0.000 0.432 68 Q N 0.154 119.945 119.800 -0.015 0.000 2.152 68 Q HA -0.265 4.075 4.340 -0.000 0.000 0.206 68 Q C 1.421 177.413 176.000 -0.014 0.000 0.985 68 Q CA 2.161 57.956 55.803 -0.014 0.000 0.863 68 Q CB -0.625 28.102 28.738 -0.017 0.000 0.904 68 Q HN 0.639 nan 8.270 nan 0.000 0.422 69 E N 0.466 120.655 120.200 -0.019 0.000 2.474 69 E HA 0.049 4.399 4.350 -0.000 0.000 0.195 69 E C -0.374 176.216 176.600 -0.016 0.000 1.039 69 E CA -0.116 56.271 56.400 -0.022 0.000 0.881 69 E CB -0.053 29.626 29.700 -0.035 0.000 0.970 69 E HN 0.459 nan 8.360 nan 0.000 0.486 70 N N 0.707 119.403 118.700 -0.006 0.000 2.686 70 N HA -0.194 4.546 4.740 -0.000 0.000 0.261 70 N C -1.573 173.937 175.510 0.000 0.000 1.001 70 N CA 0.334 53.389 53.050 0.008 0.000 0.764 70 N CB -0.538 37.958 38.487 0.014 0.000 0.898 70 N HN -0.067 nan 8.380 nan 0.000 0.544 71 V N 0.551 120.450 119.914 -0.025 0.000 3.232 71 V HA 0.555 4.675 4.120 -0.000 0.000 0.303 71 V C -0.091 175.913 176.094 -0.150 0.000 1.311 71 V CA -0.907 61.359 62.300 -0.057 0.000 1.061 71 V CB 2.161 33.948 31.823 -0.059 0.000 1.085 71 V HN 0.106 nan 8.190 nan 0.000 0.447 72 I N 1.435 121.878 120.570 -0.212 0.000 2.436 72 I HA 0.584 4.754 4.170 -0.000 0.000 0.289 72 I C -0.971 174.865 176.117 -0.467 0.000 1.010 72 I CA -0.848 60.149 61.300 -0.506 0.000 1.098 72 I CB 1.994 39.673 38.000 -0.535 0.000 1.266 72 I HN 0.227 nan 8.210 nan 0.000 0.434 73 V N 6.338 125.853 119.914 -0.665 0.000 2.513 73 V HA 0.472 4.592 4.120 -0.000 0.000 0.299 73 V C -0.737 174.890 176.094 -0.777 0.000 1.035 73 V CA -0.536 61.472 62.300 -0.487 0.000 0.889 73 V CB 1.681 33.301 31.823 -0.338 0.000 0.988 73 V HN 0.370 nan 8.190 nan 0.000 0.440 74 F N 3.683 123.521 119.950 -0.187 0.000 2.477 74 F HA 0.665 5.192 4.527 -0.000 0.000 0.335 74 F C 0.272 176.037 175.800 -0.060 0.000 1.130 74 F CA -0.373 57.501 58.000 -0.210 0.000 0.948 74 F CB 1.657 40.541 39.000 -0.194 0.000 1.154 74 F HN 0.467 nan 8.300 nan 0.000 0.439 75 N N 0.319 119.057 118.700 0.062 0.000 3.243 75 N HA 0.664 5.404 4.740 -0.000 0.000 0.280 75 N C -1.535 174.195 175.510 0.366 0.000 1.545 75 N CA -0.533 52.646 53.050 0.216 0.000 0.854 75 N CB 2.344 40.819 38.487 -0.020 0.000 1.612 75 N HN 0.478 nan 8.380 nan 0.000 0.577 76 S N -0.754 115.274 115.700 0.546 0.000 2.656 76 S HA 0.841 5.311 4.470 -0.000 0.000 0.273 76 S C -1.506 173.372 174.600 0.463 0.000 1.168 76 S CA -0.833 57.702 58.200 0.558 0.000 0.817 76 S CB 2.625 66.103 63.200 0.462 0.000 1.146 76 S HN 0.802 nan 8.310 nan 0.000 0.475 77 R N 0.030 120.670 120.500 0.232 0.000 3.197 77 R HA 0.309 4.649 4.340 -0.000 0.000 0.261 77 R C -1.975 174.327 176.300 0.004 0.000 1.015 77 R CA -0.891 55.203 56.100 -0.009 0.000 0.949 77 R CB 0.402 30.426 30.300 -0.459 0.000 1.256 77 R HN 0.447 nan 8.270 nan 0.000 0.514 78 Q N 1.353 121.143 119.800 -0.016 0.000 2.317 78 Q HA 0.379 4.719 4.340 -0.000 0.000 0.229 78 Q C -2.146 173.831 176.000 -0.038 0.000 0.984 78 Q CA -1.745 54.060 55.803 0.003 0.000 0.911 78 Q CB 0.893 29.632 28.738 0.002 0.000 1.217 78 Q HN 0.456 nan 8.270 nan 0.000 0.501 79 P HA -0.012 nan 4.420 nan 0.000 0.269 79 P C -0.747 176.519 177.300 -0.058 0.000 1.209 79 P CA -0.023 63.064 63.100 -0.021 0.000 0.776 79 P CB 0.356 32.055 31.700 -0.002 0.000 0.876 80 N N -0.680 117.972 118.700 -0.081 0.000 2.688 80 N HA -0.139 4.601 4.740 -0.000 0.000 0.258 80 N C -0.483 174.972 175.510 -0.092 0.000 1.016 80 N CA 1.421 54.421 53.050 -0.083 0.000 0.747 80 N CB -1.379 37.079 38.487 -0.049 0.000 0.895 80 N HN 0.599 nan 8.380 nan 0.000 0.543 81 A N -0.265 122.469 122.820 -0.143 0.000 2.612 81 A HA 0.791 5.111 4.320 -0.000 0.000 0.293 81 A C -2.488 174.974 177.584 -0.203 0.000 1.075 81 A CA -1.009 50.951 52.037 -0.129 0.000 0.680 81 A CB 1.747 20.689 19.000 -0.096 0.000 1.279 81 A HN 0.062 nan 8.150 nan 0.000 0.411 82 P HA 0.238 nan 4.420 nan 0.000 0.275 82 P C -0.805 176.413 177.300 -0.137 0.000 1.266 82 P CA -0.264 62.759 63.100 -0.128 0.000 0.793 82 P CB 0.438 32.123 31.700 -0.025 0.000 1.074 83 W N 0.098 121.362 121.300 -0.060 0.000 2.238 83 W HA 0.179 4.839 4.660 -0.000 0.000 0.321 83 W C 0.980 177.492 176.519 -0.011 0.000 1.293 83 W CA -0.626 56.681 57.345 -0.063 0.000 1.204 83 W CB 0.309 29.715 29.460 -0.090 0.000 1.167 83 W HN 0.185 nan 8.180 nan 0.000 0.553 84 L N 2.451 123.886 121.223 0.354 0.000 2.895 84 L HA 0.258 4.598 4.340 -0.000 0.000 0.168 84 L C 0.286 177.276 176.870 0.200 0.000 1.252 84 L CA -1.001 53.976 54.840 0.228 0.000 1.305 84 L CB -0.767 41.419 42.059 0.213 0.000 2.208 84 L HN -0.012 nan 8.230 nan 0.000 0.503 85 V N 0.736 120.747 119.914 0.162 0.000 2.446 85 V HA 0.026 4.146 4.120 -0.000 0.000 0.276 85 V C 0.111 176.303 176.094 0.163 0.000 1.030 85 V CA -0.245 62.132 62.300 0.127 0.000 1.033 85 V CB -0.050 31.826 31.823 0.088 0.000 0.993 85 V HN 0.674 nan 8.190 nan 0.000 0.477 86 E N 5.133 125.408 120.200 0.125 0.000 2.191 86 E HA 0.533 4.883 4.350 -0.000 0.000 0.278 86 E C -1.002 175.682 176.600 0.141 0.000 0.972 86 E CA -1.029 55.452 56.400 0.135 0.000 0.804 86 E CB 1.480 31.196 29.700 0.027 0.000 1.110 86 E HN 0.523 nan 8.360 nan 0.000 0.394 87 Q N 2.719 122.658 119.800 0.232 0.000 2.256 87 Q HA 0.380 4.720 4.340 -0.000 0.000 0.257 87 Q C -0.333 175.815 176.000 0.247 0.000 0.936 87 Q CA -0.565 55.365 55.803 0.211 0.000 0.903 87 Q CB 2.055 30.941 28.738 0.247 0.000 1.263 87 Q HN 0.655 nan 8.270 nan 0.000 0.440 88 R N -0.289 120.306 120.500 0.158 0.000 2.807 88 R HA 0.810 5.150 4.340 -0.000 0.000 0.276 88 R C -0.904 175.469 176.300 0.122 0.000 0.979 88 R CA -1.008 55.175 56.100 0.139 0.000 0.928 88 R CB 1.096 31.419 30.300 0.039 0.000 1.191 88 R HN 0.233 nan 8.270 nan 0.000 0.471 89 V N 1.463 121.452 119.914 0.125 0.000 2.531 89 V HA 0.271 4.391 4.120 -0.000 0.000 0.301 89 V C -0.218 175.898 176.094 0.038 0.000 1.034 89 V CA -0.685 61.667 62.300 0.086 0.000 0.865 89 V CB 2.098 34.004 31.823 0.138 0.000 0.995 89 V HN 0.899 nan 8.190 nan 0.000 0.424 90 S N 3.654 119.370 115.700 0.026 0.000 2.632 90 S HA 0.474 4.944 4.470 -0.000 0.000 0.271 90 S C -0.035 174.582 174.600 0.028 0.000 1.260 90 S CA -0.585 57.627 58.200 0.019 0.000 1.010 90 S CB 0.339 63.549 63.200 0.015 0.000 0.965 90 S HN 0.941 nan 8.310 nan 0.000 0.534 91 N N -0.410 118.311 118.700 0.034 0.000 2.483 91 N HA -0.124 4.616 4.740 -0.000 0.000 0.280 91 N C 0.235 175.794 175.510 0.082 0.000 1.315 91 N CA -0.093 52.988 53.050 0.051 0.000 0.637 91 N CB -1.095 37.418 38.487 0.043 0.000 0.893 91 N HN 0.277 nan 8.380 nan 0.000 0.535 92 V N 1.143 121.126 119.914 0.116 0.000 2.244 92 V HA -0.246 3.874 4.120 -0.000 0.000 0.244 92 V C 2.478 178.753 176.094 0.302 0.000 1.042 92 V CA 2.461 64.894 62.300 0.222 0.000 1.006 92 V CB -0.704 31.266 31.823 0.245 0.000 0.641 92 V HN 0.844 nan 8.190 nan 0.000 0.446 93 A N 0.602 123.562 122.820 0.233 0.000 1.917 93 A HA -0.317 4.003 4.320 -0.000 0.000 0.219 93 A C 1.959 179.663 177.584 0.199 0.000 1.182 93 A CA 2.528 54.706 52.037 0.235 0.000 0.633 93 A CB -1.014 18.065 19.000 0.132 0.000 0.819 93 A HN 0.630 nan 8.150 nan 0.000 0.448 94 N N -0.088 118.687 118.700 0.125 0.000 2.258 94 N HA -0.152 4.588 4.740 -0.000 0.000 0.187 94 N C 1.696 177.239 175.510 0.055 0.000 1.012 94 N CA 1.529 54.627 53.050 0.080 0.000 0.870 94 N CB -0.159 38.361 38.487 0.054 0.000 0.977 94 N HN 0.542 nan 8.380 nan 0.000 0.434 95 Q N -0.999 118.822 119.800 0.034 0.000 2.269 95 Q HA 0.107 4.447 4.340 -0.000 0.000 0.201 95 Q C 0.706 176.574 176.000 -0.220 0.000 0.946 95 Q CA 0.665 56.398 55.803 -0.117 0.000 0.877 95 Q CB -0.109 28.501 28.738 -0.214 0.000 0.963 95 Q HN 0.448 nan 8.270 nan 0.000 0.472 96 F N 0.531 120.540 119.950 0.098 0.000 2.692 96 F HA 0.249 4.776 4.527 -0.000 0.000 0.303 96 F C 0.686 176.526 175.800 0.067 0.000 1.114 96 F CA -0.499 57.554 58.000 0.090 0.000 1.361 96 F CB 0.026 39.079 39.000 0.088 0.000 1.063 96 F HN -0.114 nan 8.300 nan 0.000 0.550 97 I N 0.893 121.560 120.570 0.162 0.000 2.662 97 I HA 0.156 4.326 4.170 -0.000 0.000 0.285 97 I C 1.292 177.470 176.117 0.102 0.000 1.161 97 I CA 0.744 62.114 61.300 0.117 0.000 1.415 97 I CB -0.249 37.797 38.000 0.077 0.000 1.385 97 I HN 0.447 nan 8.210 nan 0.000 0.552 98 G N 3.391 112.251 108.800 0.100 0.000 2.138 98 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.193 98 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.193 98 G C 0.571 175.533 174.900 0.104 0.000 0.998 98 G CA 0.275 45.426 45.100 0.085 0.000 0.668 98 G HN 0.573 nan 8.290 nan 0.000 0.516 99 S N -0.519 115.261 115.700 0.133 0.000 2.288 99 S HA 0.478 4.948 4.470 -0.000 0.000 0.191 99 S C 1.769 176.424 174.600 0.093 0.000 1.028 99 S CA 1.691 59.977 58.200 0.143 0.000 1.030 99 S CB -0.260 63.059 63.200 0.198 0.000 0.932 99 S HN 2.257 nan 8.310 nan 0.000 0.463 100 G N 0.058 108.903 108.800 0.075 0.000 2.638 100 G HA2 0.257 4.217 3.960 -0.000 0.000 0.269 100 G HA3 0.257 4.217 3.960 -0.000 0.000 0.269 100 G C 0.780 175.702 174.900 0.038 0.000 1.141 100 G CA 0.258 45.388 45.100 0.049 0.000 1.081 100 G HN 1.488 nan 8.290 nan 0.000 0.527 101 G N -0.500 108.316 108.800 0.027 0.000 2.179 101 G HA2 0.040 4.000 3.960 -0.000 0.000 0.260 101 G HA3 0.040 4.000 3.960 -0.000 0.000 0.260 101 G C 0.291 175.201 174.900 0.017 0.000 0.977 101 G CA 1.471 46.580 45.100 0.016 0.000 0.641 101 G HN 2.296 nan 8.290 nan 0.000 0.533 102 K N -1.880 118.539 120.400 0.032 0.000 2.625 102 K HA 0.806 5.126 4.320 -0.000 0.000 0.284 102 K C -0.771 175.870 176.600 0.068 0.000 0.984 102 K CA -0.494 55.812 56.287 0.030 0.000 0.865 102 K CB 1.095 33.617 32.500 0.037 0.000 1.468 102 K HN 1.517 nan 8.250 nan 0.000 0.407 103 A N 1.849 124.689 122.820 0.034 0.000 2.593 103 A HA 0.854 5.174 4.320 -0.000 0.000 0.290 103 A C -1.332 176.241 177.584 -0.018 0.000 1.126 103 A CA -1.055 51.048 52.037 0.108 0.000 0.695 103 A CB 1.741 20.926 19.000 0.309 0.000 1.290 103 A HN 0.926 nan 8.150 nan 0.000 0.414 104 M N -0.058 119.547 119.600 0.009 0.000 2.433 104 M HA 0.793 5.273 4.480 -0.000 0.000 0.290 104 M C -1.968 174.285 176.300 -0.077 0.000 1.173 104 M CA -0.695 54.500 55.300 -0.174 0.000 0.905 104 M CB 2.081 34.508 32.600 -0.289 0.000 1.692 104 M HN 0.314 nan 8.290 nan 0.000 0.462 105 V N 1.832 121.695 119.914 -0.086 0.000 2.487 105 V HA 0.647 4.767 4.120 -0.000 0.000 0.298 105 V C -0.390 175.724 176.094 0.032 0.000 1.028 105 V CA -0.307 62.037 62.300 0.074 0.000 0.860 105 V CB 1.925 33.876 31.823 0.214 0.000 0.991 105 V HN 1.016 nan 8.190 nan 0.000 0.427 106 T N 3.993 118.552 114.554 0.008 0.000 2.856 106 T HA 0.659 5.009 4.350 -0.000 0.000 0.283 106 T C -0.585 174.085 174.700 -0.050 0.000 1.008 106 T CA -0.445 61.588 62.100 -0.111 0.000 0.997 106 T CB 1.886 70.631 68.868 -0.206 0.000 0.992 106 T HN 0.357 nan 8.240 nan 0.000 0.454 107 V N 3.858 123.687 119.914 -0.142 0.000 2.407 107 V HA 0.479 4.599 4.120 -0.000 0.000 0.291 107 V C -1.039 174.972 176.094 -0.140 0.000 1.018 107 V CA -0.862 61.422 62.300 -0.027 0.000 0.842 107 V CB 0.848 32.688 31.823 0.029 0.000 0.996 107 V HN 0.791 nan 8.190 nan 0.000 0.426 108 F N 2.526 122.464 119.950 -0.020 0.000 2.408 108 F HA 0.414 4.941 4.527 -0.000 0.000 0.344 108 F C 0.575 176.259 175.800 -0.193 0.000 1.112 108 F CA -0.501 57.395 58.000 -0.172 0.000 1.096 108 F CB 1.224 39.974 39.000 -0.415 0.000 1.129 108 F HN 0.408 nan 8.300 nan 0.000 0.486 109 D N 2.905 123.353 120.400 0.080 0.000 2.479 109 D HA 0.059 4.699 4.640 -0.000 0.000 0.218 109 D C 0.200 176.506 176.300 0.011 0.000 1.131 109 D CA -0.177 53.868 54.000 0.074 0.000 0.916 109 D CB -0.030 40.861 40.800 0.153 0.000 1.022 109 D HN 0.418 nan 8.370 nan 0.000 0.515 110 H N 3.078 122.190 119.070 0.069 0.000 2.930 110 H HA 0.222 4.778 4.556 -0.000 0.000 0.307 110 H C 1.820 177.127 175.328 -0.034 0.000 1.247 110 H CA 0.392 56.455 56.048 0.026 0.000 1.181 110 H CB -0.144 29.630 29.762 0.020 0.000 1.390 110 H HN 0.711 nan 8.280 nan 0.000 0.549 111 G N 2.003 110.825 108.800 0.038 0.000 4.843 111 G HA2 -0.446 3.514 3.960 -0.000 0.000 0.229 111 G HA3 -0.446 3.514 3.960 -0.000 0.000 0.229 111 G C 1.209 176.071 174.900 -0.063 0.000 1.384 111 G CA 0.864 45.957 45.100 -0.011 0.000 1.133 111 G HN 0.578 nan 8.290 nan 0.000 0.741 112 D N 1.103 121.482 120.400 -0.035 0.000 2.349 112 D HA 0.262 4.902 4.640 -0.000 0.000 0.214 112 D C 0.865 177.125 176.300 -0.066 0.000 1.063 112 D CA 0.668 54.638 54.000 -0.051 0.000 0.847 112 D CB 0.500 41.283 40.800 -0.028 0.000 0.933 112 D HN 0.572 nan 8.370 nan 0.000 0.513 113 K N -0.832 119.528 120.400 -0.066 0.000 2.548 113 K HA 0.374 4.694 4.320 -0.000 0.000 0.282 113 K C -1.832 174.741 176.600 -0.045 0.000 1.006 113 K CA -0.765 55.511 56.287 -0.017 0.000 0.892 113 K CB 1.998 34.546 32.500 0.079 0.000 1.499 113 K HN -0.189 nan 8.250 nan 0.000 0.433 114 Y N 1.388 121.827 120.300 0.231 0.000 2.326 114 Y HA 0.239 4.789 4.550 -0.000 0.000 0.331 114 Y C -0.305 175.695 175.900 0.165 0.000 0.962 114 Y CA -0.580 57.629 58.100 0.182 0.000 1.167 114 Y CB 2.011 40.608 38.460 0.229 0.000 1.148 114 Y HN 0.370 nan 8.280 nan 0.000 0.463 115 Q N 3.389 123.350 119.800 0.269 0.000 2.331 115 Q HA 0.593 4.933 4.340 -0.000 0.000 0.257 115 Q C -1.557 174.610 176.000 0.279 0.000 0.957 115 Q CA -0.566 55.391 55.803 0.256 0.000 0.923 115 Q CB 0.990 29.887 28.738 0.267 0.000 1.212 115 Q HN 0.552 nan 8.270 nan 0.000 0.443 116 V N 4.879 124.902 119.914 0.181 0.000 2.394 116 V HA 0.425 4.545 4.120 -0.000 0.000 0.282 116 V C -0.349 175.842 176.094 0.162 0.000 1.031 116 V CA -0.600 61.805 62.300 0.174 0.000 0.881 116 V CB 1.605 33.522 31.823 0.157 0.000 0.982 116 V HN 0.577 nan 8.190 nan 0.000 0.451 117 V N 6.194 126.219 119.914 0.185 0.000 2.604 117 V HA 0.528 4.648 4.120 -0.000 0.000 0.305 117 V C -0.314 175.837 176.094 0.095 0.000 1.043 117 V CA -0.501 61.888 62.300 0.149 0.000 0.888 117 V CB 2.158 34.118 31.823 0.229 0.000 0.995 117 V HN 0.679 nan 8.190 nan 0.000 0.429 118 I N 4.701 125.294 120.570 0.039 0.000 2.359 118 I HA 0.409 4.579 4.170 -0.000 0.000 0.284 118 I C 0.680 176.788 176.117 -0.014 0.000 1.018 118 I CA 0.007 61.292 61.300 -0.025 0.000 1.173 118 I CB 0.590 38.467 38.000 -0.206 0.000 1.326 118 I HN 0.926 nan 8.210 nan 0.000 0.462 119 N N 4.168 122.884 118.700 0.026 0.000 1.742 119 N HA -0.290 4.450 4.740 -0.000 0.000 0.162 119 N C 0.418 175.960 175.510 0.054 0.000 0.678 119 N CA 1.678 54.758 53.050 0.050 0.000 1.210 119 N CB -0.426 38.099 38.487 0.064 0.000 1.358 119 N HN 0.681 nan 8.380 nan 0.000 0.440 120 E N 1.155 121.386 120.200 0.050 0.000 2.498 120 E HA 0.146 4.496 4.350 -0.000 0.000 0.203 120 E C -0.302 176.325 176.600 0.044 0.000 1.013 120 E CA 0.024 56.457 56.400 0.055 0.000 0.927 120 E CB 0.593 30.322 29.700 0.049 0.000 1.012 120 E HN 0.186 nan 8.360 nan 0.000 0.482 121 K N 1.842 122.259 120.400 0.029 0.000 2.240 121 K HA 0.192 4.512 4.320 -0.000 0.000 0.271 121 K C -0.735 175.880 176.600 0.024 0.000 1.018 121 K CA -0.168 56.129 56.287 0.017 0.000 0.874 121 K CB 1.156 33.654 32.500 -0.004 0.000 1.098 121 K HN -0.203 nan 8.250 nan 0.000 0.458 122 T N 3.473 118.043 114.554 0.027 0.000 2.752 122 T HA 0.028 4.378 4.350 -0.000 0.000 0.295 122 T C 1.352 176.056 174.700 0.007 0.000 0.923 122 T CA -0.410 61.710 62.100 0.033 0.000 1.112 122 T CB 0.757 69.638 68.868 0.021 0.000 0.884 122 T HN 0.545 nan 8.240 nan 0.000 0.525 123 V N 2.874 122.790 119.914 0.003 0.000 2.992 123 V HA 0.528 4.648 4.120 -0.000 0.000 0.250 123 V C 0.633 176.673 176.094 -0.089 0.000 1.090 123 V CA 0.447 62.734 62.300 -0.023 0.000 1.101 123 V CB -0.245 31.590 31.823 0.020 0.000 0.743 123 V HN 0.783 nan 8.190 nan 0.000 0.468 124 I N -0.356 120.136 120.570 -0.130 0.000 2.842 124 I HA 0.366 4.536 4.170 -0.000 0.000 0.296 124 I C -1.897 174.160 176.117 -0.100 0.000 1.538 124 I CA -0.521 60.664 61.300 -0.191 0.000 0.994 124 I CB 2.199 39.909 38.000 -0.482 0.000 1.372 124 I HN 0.004 nan 8.210 nan 0.000 0.478 125 Q N 5.523 125.295 119.800 -0.047 0.000 2.466 125 Q HA 0.246 4.586 4.340 -0.000 0.000 0.242 125 Q C -1.437 174.595 176.000 0.052 0.000 1.046 125 Q CA -0.372 55.453 55.803 0.037 0.000 0.841 125 Q CB 1.357 30.108 28.738 0.022 0.000 1.193 125 Q HN 0.512 nan 8.270 nan 0.000 0.508 126 Y N 1.804 122.094 120.300 -0.017 0.000 2.335 126 Y HA 0.131 4.681 4.550 -0.000 0.000 0.331 126 Y C -0.051 175.900 175.900 0.085 0.000 1.094 126 Y CA 0.052 58.165 58.100 0.021 0.000 1.253 126 Y CB 0.983 39.489 38.460 0.076 0.000 1.203 126 Y HN 0.274 nan 8.280 nan 0.000 0.508 127 T N 7.179 121.430 114.554 -0.506 0.000 2.749 127 T HA 0.217 4.567 4.350 -0.000 0.000 0.295 127 T C -0.418 174.013 174.700 -0.449 0.000 0.936 127 T CA -0.802 61.089 62.100 -0.348 0.000 1.060 127 T CB 0.202 68.909 68.868 -0.268 0.000 0.904 127 T HN 0.483 nan 8.240 nan 0.000 0.500 128 K N 3.321 123.658 120.400 -0.104 0.000 2.436 128 K HA 0.019 4.339 4.320 -0.000 0.000 0.282 128 K C 1.209 177.835 176.600 0.044 0.000 1.044 128 K CA 0.122 56.456 56.287 0.078 0.000 1.028 128 K CB 0.611 33.119 32.500 0.014 0.000 0.919 128 K HN 0.666 nan 8.250 nan 0.000 0.474 129 Q N 1.696 121.587 119.800 0.153 0.000 2.302 129 Q HA 0.119 4.459 4.340 -0.000 0.000 0.202 129 Q C 0.257 176.338 176.000 0.135 0.000 0.936 129 Q CA 0.684 56.559 55.803 0.120 0.000 0.886 129 Q CB 0.393 29.240 28.738 0.182 0.000 0.986 129 Q HN 0.547 nan 8.270 nan 0.000 0.487 130 I N -0.152 120.531 120.570 0.188 0.000 2.647 130 I HA 0.257 4.427 4.170 -0.000 0.000 0.295 130 I C -0.496 175.712 176.117 0.151 0.000 1.078 130 I CA -0.601 60.793 61.300 0.156 0.000 1.048 130 I CB 2.465 40.572 38.000 0.178 0.000 1.239 130 I HN -0.140 nan 8.210 nan 0.000 0.421 131 S N 2.036 117.796 115.700 0.100 0.000 2.767 131 S HA 0.973 5.443 4.470 -0.000 0.000 0.300 131 S C -0.032 174.619 174.600 0.085 0.000 1.123 131 S CA -0.323 57.922 58.200 0.075 0.000 0.992 131 S CB 2.013 65.236 63.200 0.037 0.000 1.138 131 S HN 1.113 nan 8.310 nan 0.000 0.550 132 G N 0.621 109.463 108.800 0.070 0.000 2.357 132 G HA2 0.219 4.179 3.960 -0.000 0.000 0.643 132 G HA3 0.219 4.179 3.960 -0.000 0.000 0.643 132 G C -0.521 174.433 174.900 0.089 0.000 1.358 132 G CA -0.494 44.649 45.100 0.072 0.000 0.986 132 G HN 0.973 nan 8.290 nan 0.000 0.620 133 T N -1.466 113.132 114.554 0.073 0.000 2.882 133 T HA 0.659 5.009 4.350 -0.000 0.000 0.287 133 T C 0.389 175.137 174.700 0.081 0.000 1.014 133 T CA 0.209 62.355 62.100 0.077 0.000 1.049 133 T CB 1.638 70.538 68.868 0.054 0.000 1.001 133 T HN 0.842 nan 8.240 nan 0.000 0.525 134 T N 2.037 116.641 114.554 0.083 0.000 2.767 134 T HA 0.417 4.767 4.350 -0.000 0.000 0.288 134 T C 1.247 175.956 174.700 0.015 0.000 0.963 134 T CA -0.542 61.591 62.100 0.056 0.000 1.019 134 T CB 1.108 70.016 68.868 0.066 0.000 0.923 134 T HN 0.835 nan 8.240 nan 0.000 0.468 135 S N 1.179 116.875 115.700 -0.008 0.000 2.526 135 S HA 0.288 4.758 4.470 -0.000 0.000 0.220 135 S C 0.688 175.252 174.600 -0.059 0.000 1.017 135 S CA -0.381 57.804 58.200 -0.025 0.000 0.930 135 S CB 0.249 63.441 63.200 -0.014 0.000 0.856 135 S HN 0.705 nan 8.310 nan 0.000 0.497 136 S N 0.528 116.185 115.700 -0.070 0.000 2.570 136 S HA 0.782 5.252 4.470 -0.000 0.000 0.270 136 S C -1.385 173.166 174.600 -0.082 0.000 1.149 136 S CA -0.999 57.144 58.200 -0.096 0.000 0.837 136 S CB 1.323 64.475 63.200 -0.080 0.000 1.124 136 S HN 0.282 nan 8.310 nan 0.000 0.465 137 L N 1.873 123.051 121.223 -0.076 0.000 2.401 137 L HA 0.818 5.158 4.340 -0.000 0.000 0.266 137 L C -0.436 176.460 176.870 0.042 0.000 0.991 137 L CA -0.733 54.112 54.840 0.008 0.000 0.818 137 L CB 2.516 44.614 42.059 0.065 0.000 1.321 137 L HN 1.005 nan 8.230 nan 0.000 0.413 138 S N 0.617 116.365 115.700 0.080 0.000 2.542 138 S HA 0.630 5.100 4.470 -0.000 0.000 0.293 138 S C -1.415 173.297 174.600 0.187 0.000 1.089 138 S CA -0.682 57.585 58.200 0.112 0.000 0.961 138 S CB 2.161 65.406 63.200 0.075 0.000 1.062 138 S HN 0.500 nan 8.310 nan 0.000 0.483 139 Y N 2.328 122.652 120.300 0.040 0.000 2.426 139 Y HA 0.504 5.054 4.550 0.000 0.000 0.325 139 Y C -1.123 174.800 175.900 0.039 0.000 0.989 139 Y CA -1.525 56.589 58.100 0.023 0.000 1.284 139 Y CB 0.460 38.945 38.460 0.041 0.000 1.104 139 Y HN 0.904 nan 8.280 nan 0.000 0.481 140 N N 3.377 122.066 118.700 -0.019 0.000 2.417 140 N HA 0.713 5.453 4.740 -0.000 0.000 0.300 140 N C -1.076 174.317 175.510 -0.196 0.000 1.102 140 N CA -0.651 52.324 53.050 -0.126 0.000 0.886 140 N CB 1.654 40.162 38.487 0.034 0.000 1.203 140 N HN 0.434 nan 8.380 nan 0.000 0.496 141 S N -0.263 115.305 115.700 -0.221 0.000 2.661 141 S HA 0.418 4.888 4.470 -0.000 0.000 0.285 141 S C -0.808 173.735 174.600 -0.096 0.000 1.138 141 S CA -0.690 57.409 58.200 -0.168 0.000 0.855 141 S CB 2.060 65.112 63.200 -0.247 0.000 1.136 141 S HN 0.352 nan 8.310 nan 0.000 0.484 142 T N 2.222 116.734 114.554 -0.070 0.000 2.767 142 T HA 0.279 4.629 4.350 -0.000 0.000 0.288 142 T C -0.158 174.510 174.700 -0.053 0.000 0.963 142 T CA -0.274 61.797 62.100 -0.049 0.000 1.019 142 T CB 0.736 69.581 68.868 -0.039 0.000 0.923 142 T HN 0.561 nan 8.240 nan 0.000 0.468 143 E N 2.235 122.407 120.200 -0.046 0.000 2.868 143 E HA 0.153 4.503 4.350 -0.000 0.000 0.246 143 E C 1.397 177.976 176.600 -0.035 0.000 0.962 143 E CA 1.499 57.874 56.400 -0.041 0.000 0.955 143 E CB -0.631 29.050 29.700 -0.031 0.000 0.903 143 E HN 0.907 nan 8.360 nan 0.000 0.524 144 G N 3.248 112.027 108.800 -0.034 0.000 2.184 144 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.264 144 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.264 144 G C 0.725 175.607 174.900 -0.030 0.000 0.975 144 G CA 0.956 46.040 45.100 -0.027 0.000 0.642 144 G HN 0.982 nan 8.290 nan 0.000 0.536 145 T N -2.335 112.196 114.554 -0.038 0.000 3.296 145 T HA 0.626 4.976 4.350 -0.000 0.000 0.285 145 T C 0.540 175.202 174.700 -0.063 0.000 1.014 145 T CA 0.908 62.981 62.100 -0.045 0.000 0.920 145 T CB 0.843 69.686 68.868 -0.042 0.000 1.143 145 T HN 0.842 nan 8.240 nan 0.000 0.522 146 S N 1.529 117.195 115.700 -0.056 0.000 2.565 146 S HA 0.366 4.836 4.470 -0.000 0.000 0.276 146 S C 1.376 175.908 174.600 -0.114 0.000 1.326 146 S CA -0.835 57.322 58.200 -0.071 0.000 1.045 146 S CB -0.016 63.189 63.200 0.008 0.000 0.918 146 S HN 0.576 nan 8.310 nan 0.000 0.505 147 I N 1.126 121.532 120.570 -0.274 0.000 3.684 147 I HA 0.360 4.530 4.170 -0.000 0.000 0.304 147 I C -0.712 175.249 176.117 -0.260 0.000 1.278 147 I CA -0.020 61.058 61.300 -0.370 0.000 1.272 147 I CB -0.120 37.510 38.000 -0.616 0.000 1.029 147 I HN 0.241 nan 8.210 nan 0.000 0.458 148 F N 1.278 121.144 119.950 -0.140 0.000 2.618 148 F HA 0.518 5.045 4.527 0.000 0.000 0.332 148 F C 0.891 176.685 175.800 -0.011 0.000 1.061 148 F CA -2.120 55.803 58.000 -0.127 0.000 0.974 148 F CB 1.310 40.188 39.000 -0.203 0.000 1.310 148 F HN -0.076 nan 8.300 nan 0.000 0.491 149 S N -1.143 114.670 115.700 0.188 0.000 2.576 149 S HA 0.098 4.568 4.470 -0.000 0.000 0.272 149 S C 1.181 175.912 174.600 0.218 0.000 1.352 149 S CA 0.100 58.378 58.200 0.129 0.000 1.021 149 S CB 0.538 63.770 63.200 0.055 0.000 0.887 149 S HN 0.778 nan 8.310 nan 0.000 0.542 150 T N -1.366 113.289 114.554 0.168 0.000 2.849 150 T HA -0.033 4.317 4.350 -0.000 0.000 0.270 150 T C 0.549 175.409 174.700 0.267 0.000 1.066 150 T CA 0.739 62.954 62.100 0.191 0.000 1.130 150 T CB -0.509 68.416 68.868 0.094 0.000 0.864 150 T HN 0.450 nan 8.240 nan 0.000 0.481 151 V N 1.482 121.509 119.914 0.190 0.000 2.448 151 V HA 0.584 4.704 4.120 -0.000 0.000 0.295 151 V C -0.469 175.678 176.094 0.088 0.000 1.025 151 V CA -0.999 61.401 62.300 0.166 0.000 0.859 151 V CB 1.971 33.853 31.823 0.098 0.000 0.988 151 V HN 0.184 nan 8.190 nan 0.000 0.431 152 V N 4.470 124.410 119.914 0.045 0.000 2.495 152 V HA 0.412 4.532 4.120 -0.000 0.000 0.298 152 V C 0.014 176.132 176.094 0.040 0.000 1.031 152 V CA -0.654 61.596 62.300 -0.083 0.000 0.871 152 V CB 1.968 33.551 31.823 -0.400 0.000 0.988 152 V HN 0.914 nan 8.190 nan 0.000 0.432 153 E N 3.048 123.290 120.200 0.070 0.000 2.283 153 E HA 0.679 5.029 4.350 -0.000 0.000 0.278 153 E C -0.360 176.335 176.600 0.160 0.000 1.027 153 E CA -0.366 56.103 56.400 0.116 0.000 0.843 153 E CB 1.847 31.598 29.700 0.086 0.000 1.062 153 E HN 0.771 nan 8.360 nan 0.000 0.401 154 A N 2.634 125.519 122.820 0.107 0.000 2.356 154 A HA 0.549 4.869 4.320 -0.000 0.000 0.310 154 A C -0.969 176.621 177.584 0.010 0.000 1.075 154 A CA -0.624 51.382 52.037 -0.052 0.000 0.746 154 A CB 1.347 20.237 19.000 -0.183 0.000 1.221 154 A HN 0.368 nan 8.150 nan 0.000 0.443 155 V N 2.454 122.314 119.914 -0.089 0.000 2.487 155 V HA 0.641 4.761 4.120 -0.000 0.000 0.298 155 V C 0.225 176.121 176.094 -0.330 0.000 1.028 155 V CA -0.175 62.018 62.300 -0.179 0.000 0.860 155 V CB 1.915 33.666 31.823 -0.121 0.000 0.991 155 V HN 1.095 nan 8.190 nan 0.000 0.427 156 T N 1.579 115.948 114.554 -0.309 0.000 2.855 156 T HA 0.721 5.071 4.350 -0.000 0.000 0.281 156 T C -1.100 173.363 174.700 -0.394 0.000 1.007 156 T CA -0.560 61.389 62.100 -0.251 0.000 1.009 156 T CB 1.291 70.137 68.868 -0.037 0.000 0.983 156 T HN 0.350 nan 8.240 nan 0.000 0.455 157 Y N 1.824 122.109 120.300 -0.025 0.000 2.447 157 Y HA 0.503 5.053 4.550 -0.000 0.000 0.325 157 Y C 0.997 176.901 175.900 0.006 0.000 0.976 157 Y CA -0.778 57.318 58.100 -0.008 0.000 1.280 157 Y CB 1.393 39.845 38.460 -0.014 0.000 1.104 157 Y HN 1.030 nan 8.280 nan 0.000 0.486 158 T N -1.821 112.806 114.554 0.123 0.000 2.927 158 T HA 0.663 5.013 4.350 -0.000 0.000 0.286 158 T C 0.795 175.546 174.700 0.085 0.000 1.040 158 T CA -0.575 61.580 62.100 0.093 0.000 1.010 158 T CB 1.670 70.576 68.868 0.063 0.000 1.177 158 T HN 1.085 nan 8.240 nan 0.000 0.546 159 G N 0.348 109.190 108.800 0.070 0.000 2.246 159 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.273 159 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.273 159 G C 0.136 175.073 174.900 0.063 0.000 1.055 159 G CA 0.563 45.699 45.100 0.059 0.000 0.851 159 G HN 0.763 nan 8.290 nan 0.000 0.500 160 L N -0.221 121.046 121.223 0.072 0.000 2.511 160 L HA 0.653 4.993 4.340 -0.000 0.000 0.184 160 L C 2.252 179.156 176.870 0.058 0.000 1.382 160 L CA 0.017 54.898 54.840 0.069 0.000 3.034 160 L CB -1.106 41.004 42.059 0.085 0.000 2.913 160 L HN 0.389 nan 8.230 nan 0.000 1.071 161 A N 0.000 122.857 122.820 0.062 0.000 2.254 161 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 161 A CA 0.000 52.068 52.037 0.052 0.000 0.836 161 A CB 0.000 19.036 19.000 0.060 0.000 0.831 161 A HN 0.000 nan 8.150 nan 0.000 0.486