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 2o6m_1_A DATA FIRST_RESID 2 DATA SEQUENCE ALTNAQILAV IDSWEETVGQ FPVITHHVPL GGGLQGTLHC YEIPLAAPYG DATA SEQUENCE VGFAKNGPTR WQYKRTINQV VHRWGSHTVP FLLEPDNING KTCTASQLCH DATA SEQUENCE NTRCHNPLHL CWESLDDNKG RNWCPGPNGG CVHAVVCLRQ GPLYGPGATV DATA SEQUENCE AGPQQRGSHF VV 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.612 177.584 0.047 0.000 1.274 2 A CA 0.000 52.084 52.037 0.078 0.000 0.836 2 A CB 0.000 19.093 19.000 0.155 0.000 0.831 3 L N 2.910 124.138 121.223 0.008 0.000 2.456 3 L HA 0.387 4.727 4.340 0.001 0.000 0.272 3 L C 1.193 178.060 176.870 -0.005 0.000 1.189 3 L CA 0.259 55.085 54.840 -0.024 0.000 0.846 3 L CB 0.860 42.863 42.059 -0.093 0.000 1.111 3 L HN 0.732 nan 8.230 nan 0.000 0.475 4 T N -1.441 113.111 114.554 -0.005 0.000 2.828 4 T HA 0.083 4.433 4.350 0.001 0.000 0.290 4 T C 0.930 175.619 174.700 -0.018 0.000 1.019 4 T CA -0.465 61.632 62.100 -0.005 0.000 1.031 4 T CB 0.584 69.450 68.868 -0.003 0.000 1.001 4 T HN 0.613 nan 8.240 nan 0.000 0.531 5 N N 0.508 119.197 118.700 -0.018 0.000 2.289 5 N HA -0.089 4.651 4.740 0.001 0.000 0.184 5 N C 2.169 177.655 175.510 -0.041 0.000 1.016 5 N CA 0.800 53.831 53.050 -0.032 0.000 0.872 5 N CB -0.245 38.226 38.487 -0.026 0.000 0.973 5 N HN 0.781 nan 8.380 nan 0.000 0.433 6 A N 1.287 124.089 122.820 -0.030 0.000 1.930 6 A HA -0.161 4.160 4.320 0.001 0.000 0.217 6 A C 2.067 179.630 177.584 -0.034 0.000 1.175 6 A CA 1.106 53.125 52.037 -0.030 0.000 0.627 6 A CB -0.321 18.668 19.000 -0.019 0.000 0.815 6 A HN 0.278 nan 8.150 nan 0.000 0.443 7 Q N -0.611 119.172 119.800 -0.029 0.000 2.167 7 Q HA -0.069 4.271 4.340 0.001 0.000 0.202 7 Q C 1.889 177.858 176.000 -0.052 0.000 0.970 7 Q CA 1.013 56.800 55.803 -0.027 0.000 0.855 7 Q CB -0.191 28.538 28.738 -0.016 0.000 0.911 7 Q HN 0.584 nan 8.270 nan 0.000 0.438 8 I N 0.700 121.225 120.570 -0.076 0.000 2.315 8 I HA -0.226 3.944 4.170 0.001 0.000 0.248 8 I C 2.205 178.224 176.117 -0.164 0.000 1.117 8 I CA 1.237 62.454 61.300 -0.139 0.000 1.404 8 I CB -0.934 36.983 38.000 -0.137 0.000 1.071 8 I HN 0.278 nan 8.210 nan 0.000 0.419 9 L N 0.770 121.923 121.223 -0.117 0.000 2.042 9 L HA -0.204 4.136 4.340 0.001 0.000 0.210 9 L C 2.823 179.636 176.870 -0.094 0.000 1.076 9 L CA 1.488 56.261 54.840 -0.112 0.000 0.749 9 L CB -0.658 41.354 42.059 -0.079 0.000 0.893 9 L HN 0.193 nan 8.230 nan 0.000 0.432 10 A N -0.519 122.263 122.820 -0.064 0.000 1.933 10 A HA -0.156 4.165 4.320 0.001 0.000 0.218 10 A C 2.315 179.884 177.584 -0.024 0.000 1.175 10 A CA 1.766 53.784 52.037 -0.033 0.000 0.628 10 A CB -0.775 18.218 19.000 -0.011 0.000 0.814 10 A HN 0.218 nan 8.150 nan 0.000 0.444 11 V N 0.201 120.079 119.914 -0.060 0.000 2.358 11 V HA -0.255 3.866 4.120 0.001 0.000 0.246 11 V C 2.409 178.446 176.094 -0.094 0.000 1.047 11 V CA 1.971 64.237 62.300 -0.057 0.000 1.035 11 V CB -0.616 31.067 31.823 -0.235 0.000 0.658 11 V HN 0.579 nan 8.190 nan 0.000 0.452 12 I N -0.006 120.443 120.570 -0.203 0.000 2.226 12 I HA -0.215 3.955 4.170 0.001 0.000 0.245 12 I C 2.280 178.359 176.117 -0.063 0.000 1.100 12 I CA 1.522 62.685 61.300 -0.227 0.000 1.374 12 I CB -0.514 37.310 38.000 -0.292 0.000 1.057 12 I HN 0.313 nan 8.210 nan 0.000 0.413 13 D N 0.658 121.025 120.400 -0.055 0.000 2.117 13 D HA -0.155 4.485 4.640 0.001 0.000 0.197 13 D C 2.396 178.699 176.300 0.005 0.000 0.987 13 D CA 1.904 55.887 54.000 -0.029 0.000 0.829 13 D CB -0.205 40.575 40.800 -0.034 0.000 0.961 13 D HN 0.356 nan 8.370 nan 0.000 0.460 14 S N -0.855 114.874 115.700 0.048 0.000 2.428 14 S HA -0.146 4.324 4.470 0.001 0.000 0.230 14 S C 2.009 176.670 174.600 0.102 0.000 1.014 14 S CA 0.452 58.708 58.200 0.093 0.000 0.957 14 S CB -0.770 62.527 63.200 0.162 0.000 0.784 14 S HN 0.469 nan 8.310 nan 0.000 0.499 15 W N 2.515 123.706 121.300 -0.181 0.000 2.378 15 W HA 0.017 4.678 4.660 0.001 0.000 0.313 15 W C 2.142 178.469 176.519 -0.321 0.000 1.197 15 W CA 1.636 58.710 57.345 -0.452 0.000 1.304 15 W CB -0.241 28.809 29.460 -0.682 0.000 1.148 15 W HN 0.301 nan 8.180 nan 0.000 0.494 16 E N -0.050 120.162 120.200 0.020 0.000 2.085 16 E HA -0.312 4.038 4.350 0.001 0.000 0.194 16 E C 1.975 178.385 176.600 -0.317 0.000 0.994 16 E CA 1.690 57.979 56.400 -0.184 0.000 0.801 16 E CB -0.479 29.190 29.700 -0.051 0.000 0.743 16 E HN 0.492 nan 8.360 nan 0.000 0.453 17 E N 0.128 120.212 120.200 -0.194 0.000 2.110 17 E HA -0.158 4.192 4.350 0.001 0.000 0.193 17 E C 1.831 178.293 176.600 -0.231 0.000 0.988 17 E CA 1.448 57.747 56.400 -0.169 0.000 0.804 17 E CB 0.173 29.826 29.700 -0.079 0.000 0.745 17 E HN 0.117 nan 8.360 nan 0.000 0.458 18 T N -0.054 114.335 114.554 -0.274 0.000 2.851 18 T HA -0.063 4.288 4.350 0.001 0.000 0.262 18 T C 1.884 176.097 174.700 -0.811 0.000 1.043 18 T CA 0.933 62.847 62.100 -0.310 0.000 1.140 18 T CB -0.023 68.817 68.868 -0.045 0.000 0.872 18 T HN 0.008 nan 8.240 nan 0.000 0.446 19 V N 1.615 120.788 119.914 -1.236 0.000 2.490 19 V HA -0.074 4.047 4.120 0.001 0.000 0.250 19 V C 2.822 178.252 176.094 -1.107 0.000 1.061 19 V CA 1.818 62.921 62.300 -1.995 0.000 1.064 19 V CB -1.249 29.525 31.823 -1.748 0.000 0.670 19 V HN 0.596 nan 8.190 nan 0.000 0.461 20 G N -0.896 107.513 108.800 -0.651 0.000 2.479 20 G HA2 -0.249 3.712 3.960 0.001 0.000 0.220 20 G HA3 -0.249 3.712 3.960 0.001 0.000 0.220 20 G C 1.345 176.202 174.900 -0.073 0.000 1.115 20 G CA 0.482 45.409 45.100 -0.288 0.000 0.757 20 G HN 0.590 nan 8.290 nan 0.000 0.560 21 Q N -0.547 119.151 119.800 -0.170 0.000 2.320 21 Q HA 0.269 4.610 4.340 0.001 0.000 0.201 21 Q C 0.033 176.098 176.000 0.109 0.000 0.910 21 Q CA -0.500 55.287 55.803 -0.027 0.000 0.946 21 Q CB 0.259 28.978 28.738 -0.032 0.000 1.062 21 Q HN 0.501 nan 8.270 nan 0.000 0.503 22 F N 1.879 121.774 119.950 -0.092 0.000 2.450 22 F HA 0.165 4.693 4.527 0.001 0.000 0.339 22 F C -1.687 174.030 175.800 -0.140 0.000 1.146 22 F CA -2.664 55.254 58.000 -0.137 0.000 1.267 22 F CB 0.383 39.283 39.000 -0.166 0.000 1.178 22 F HN -0.138 nan 8.300 nan 0.000 0.585 23 P HA -0.027 nan 4.420 nan 0.000 0.263 23 P C -0.972 176.238 177.300 -0.149 0.000 1.195 23 P CA 0.137 63.193 63.100 -0.074 0.000 0.762 23 P CB 0.469 32.119 31.700 -0.084 0.000 0.799 24 V N 5.875 125.629 119.914 -0.265 0.000 2.364 24 V HA 0.255 4.376 4.120 0.001 0.000 0.272 24 V C 0.360 176.303 176.094 -0.253 0.000 1.036 24 V CA -0.351 61.681 62.300 -0.447 0.000 0.880 24 V CB 0.688 32.108 31.823 -0.673 0.000 0.991 24 V HN 0.367 nan 8.190 nan 0.000 0.460 25 I N 3.712 124.161 120.570 -0.202 0.000 2.354 25 I HA 0.336 4.506 4.170 0.001 0.000 0.292 25 I C 0.556 176.455 176.117 -0.364 0.000 0.989 25 I CA -0.134 61.013 61.300 -0.256 0.000 1.188 25 I CB 1.685 39.541 38.000 -0.241 0.000 1.342 25 I HN 0.481 nan 8.210 nan 0.000 0.457 26 T N 6.096 120.424 114.554 -0.375 0.000 2.749 26 T HA 0.305 4.656 4.350 0.001 0.000 0.295 26 T C -0.089 174.236 174.700 -0.625 0.000 0.936 26 T CA -0.106 61.742 62.100 -0.420 0.000 1.060 26 T CB 0.117 68.827 68.868 -0.263 0.000 0.904 26 T HN 0.291 nan 8.240 nan 0.000 0.500 27 H N 2.508 121.370 119.070 -0.346 0.000 2.529 27 H HA 0.297 4.853 4.556 0.001 0.000 0.348 27 H C -0.444 174.659 175.328 -0.374 0.000 1.079 27 H CA -0.564 55.323 56.048 -0.268 0.000 1.198 27 H CB 1.115 30.807 29.762 -0.118 0.000 1.521 27 H HN 0.667 nan 8.280 nan 0.000 0.514 28 H N 1.245 120.350 119.070 0.059 0.000 2.562 28 H HA 0.395 4.952 4.556 0.001 0.000 0.314 28 H C 0.268 175.608 175.328 0.021 0.000 1.079 28 H CA -0.565 55.492 56.048 0.014 0.000 1.349 28 H CB 1.254 31.019 29.762 0.006 0.000 1.432 28 H HN 0.376 nan 8.280 nan 0.000 0.479 29 V N 1.147 121.115 119.914 0.089 0.000 3.040 29 V HA 0.647 4.767 4.120 0.001 0.000 0.312 29 V C -2.816 173.293 176.094 0.026 0.000 1.115 29 V CA -2.885 59.438 62.300 0.039 0.000 0.998 29 V CB 2.611 34.433 31.823 -0.002 0.000 1.042 29 V HN 0.565 nan 8.190 nan 0.000 0.433 30 P HA 0.391 nan 4.420 nan 0.000 0.281 30 P C 0.080 177.364 177.300 -0.027 0.000 1.252 30 P CA -0.147 62.948 63.100 -0.008 0.000 0.778 30 P CB 1.526 33.219 31.700 -0.012 0.000 0.895 31 L N 1.683 122.890 121.223 -0.027 0.000 2.616 31 L HA 0.371 4.711 4.340 0.001 0.000 0.229 31 L C 1.186 178.017 176.870 -0.065 0.000 1.110 31 L CA 0.273 55.092 54.840 -0.035 0.000 0.884 31 L CB -0.378 41.672 42.059 -0.015 0.000 1.115 31 L HN 0.671 nan 8.230 nan 0.000 0.481 32 G N -0.574 108.177 108.800 -0.083 0.000 2.662 32 G HA2 0.151 4.111 3.960 0.001 0.000 0.686 32 G HA3 0.151 4.111 3.960 0.001 0.000 0.686 32 G C 0.496 175.356 174.900 -0.065 0.000 1.271 32 G CA -0.447 44.578 45.100 -0.126 0.000 0.816 32 G HN 0.487 nan 8.290 nan 0.000 0.608 33 G N -0.930 107.838 108.800 -0.055 0.000 2.168 33 G HA2 0.337 4.297 3.960 0.001 0.000 0.257 33 G HA3 0.337 4.297 3.960 0.001 0.000 0.257 33 G C 2.073 176.970 174.900 -0.005 0.000 0.997 33 G CA 1.132 46.220 45.100 -0.019 0.000 0.708 33 G HN 3.129 nan 8.290 nan 0.000 0.520 34 G N -1.751 107.047 108.800 -0.004 0.000 2.184 34 G HA2 -0.264 3.696 3.960 0.001 0.000 0.264 34 G HA3 -0.264 3.696 3.960 0.001 0.000 0.264 34 G C 0.513 175.415 174.900 0.003 0.000 0.975 34 G CA 0.776 45.879 45.100 0.005 0.000 0.642 34 G HN 1.313 nan 8.290 nan 0.000 0.536 35 L N 0.141 121.363 121.223 -0.002 0.000 2.418 35 L HA 0.526 4.867 4.340 0.001 0.000 0.265 35 L C 0.486 177.360 176.870 0.007 0.000 1.143 35 L CA -0.586 54.256 54.840 0.003 0.000 0.809 35 L CB 1.032 43.093 42.059 0.002 0.000 1.124 35 L HN 0.059 nan 8.230 nan 0.000 0.456 36 Q N 0.999 120.808 119.800 0.016 0.000 2.337 36 Q HA 0.556 4.897 4.340 0.001 0.000 0.266 36 Q C -0.253 175.775 176.000 0.047 0.000 1.023 36 Q CA -0.337 55.485 55.803 0.031 0.000 0.829 36 Q CB 2.352 31.107 28.738 0.028 0.000 1.306 36 Q HN 0.825 nan 8.270 nan 0.000 0.449 37 G N 0.449 109.282 108.800 0.055 0.000 3.042 37 G HA2 0.746 4.706 3.960 0.001 0.000 0.278 37 G HA3 0.746 4.706 3.960 0.001 0.000 0.278 37 G C -1.078 173.856 174.900 0.057 0.000 1.371 37 G CA -0.366 44.765 45.100 0.053 0.000 1.009 37 G HN 0.412 nan 8.290 nan 0.000 0.523 38 T N 0.104 114.658 114.554 -0.001 0.000 2.886 38 T HA 0.587 4.937 4.350 0.001 0.000 0.292 38 T C -1.334 173.248 174.700 -0.197 0.000 1.012 38 T CA -0.289 61.726 62.100 -0.142 0.000 0.982 38 T CB 1.683 70.460 68.868 -0.152 0.000 1.018 38 T HN 0.224 nan 8.240 nan 0.000 0.451 39 L N 2.782 123.832 121.223 -0.288 0.000 2.381 39 L HA 0.506 4.846 4.340 0.001 0.000 0.268 39 L C -0.858 175.856 176.870 -0.259 0.000 0.997 39 L CA -0.729 54.021 54.840 -0.151 0.000 0.818 39 L CB 1.624 43.644 42.059 -0.065 0.000 1.310 39 L HN 0.724 nan 8.230 nan 0.000 0.416 40 H N 0.937 120.170 119.070 0.271 0.000 2.673 40 H HA 0.460 5.016 4.556 0.000 0.000 0.293 40 H C -0.697 174.776 175.328 0.242 0.000 1.065 40 H CA -0.422 55.718 56.048 0.154 0.000 1.236 40 H CB 0.807 30.609 29.762 0.067 0.000 1.389 40 H HN 0.469 nan 8.280 nan 0.000 0.481 41 C N 3.174 122.662 119.300 0.313 0.000 2.388 41 C HA 0.212 4.672 4.460 0.001 0.000 0.362 41 C C -0.157 174.931 174.990 0.163 0.000 1.266 41 C CA -0.764 58.449 59.018 0.324 0.000 2.028 41 C CB -0.871 27.102 27.740 0.388 0.000 2.440 41 C HN 0.717 nan 8.230 nan 0.000 0.547 42 Y N 1.775 122.102 120.300 0.046 0.000 2.676 42 Y HA 0.297 4.848 4.550 0.001 0.000 0.338 42 Y C 0.775 176.769 175.900 0.157 0.000 1.057 42 Y CA -0.178 57.961 58.100 0.065 0.000 1.314 42 Y CB -0.145 38.290 38.460 -0.042 0.000 1.164 42 Y HN 0.648 nan 8.280 nan 0.000 0.509 43 E N 3.206 123.498 120.200 0.154 0.000 2.229 43 E HA 0.221 4.571 4.350 0.001 0.000 0.283 43 E C -0.290 176.113 176.600 -0.328 0.000 1.030 43 E CA -0.557 55.852 56.400 0.014 0.000 0.836 43 E CB 1.638 31.349 29.700 0.017 0.000 1.068 43 E HN 0.570 nan 8.360 nan 0.000 0.401 44 I N 4.596 124.825 120.570 -0.568 0.000 2.634 44 I HA 0.086 4.256 4.170 0.001 0.000 0.284 44 I C -2.161 173.602 176.117 -0.590 0.000 1.124 44 I CA -1.979 58.632 61.300 -1.148 0.000 1.417 44 I CB 0.814 38.012 38.000 -1.337 0.000 1.396 44 I HN 0.310 nan 8.210 nan 0.000 0.571 45 P HA -0.027 nan 4.420 nan 0.000 0.267 45 P C 0.490 177.837 177.300 0.079 0.000 1.201 45 P CA 0.083 63.082 63.100 -0.168 0.000 0.775 45 P CB 0.493 32.072 31.700 -0.201 0.000 0.854 46 L N 0.185 121.457 121.223 0.082 0.000 2.291 46 L HA 0.047 4.387 4.340 0.001 0.000 0.214 46 L C 1.058 178.094 176.870 0.276 0.000 1.120 46 L CA 1.034 55.986 54.840 0.185 0.000 0.799 46 L CB -0.347 41.774 42.059 0.103 0.000 0.925 46 L HN 0.438 nan 8.230 nan 0.000 0.446 47 A N -1.121 121.779 122.820 0.132 0.000 2.609 47 A HA 0.744 5.065 4.320 0.001 0.000 0.291 47 A C -0.771 176.444 177.584 -0.615 0.000 1.096 47 A CA -0.243 51.792 52.037 -0.004 0.000 0.684 47 A CB 0.680 19.678 19.000 -0.003 0.000 1.282 47 A HN -0.026 nan 8.150 nan 0.000 0.412 48 A N 1.669 124.042 122.820 -0.745 0.000 2.531 48 A HA 0.557 4.877 4.320 0.001 0.000 0.236 48 A C -1.590 175.742 177.584 -0.420 0.000 1.062 48 A CA -0.373 51.159 52.037 -0.841 0.000 0.760 48 A CB -0.819 17.986 19.000 -0.325 0.000 0.995 48 A HN 0.680 nan 8.150 nan 0.000 0.501 49 P HA 0.359 nan 4.420 nan 0.000 0.281 49 P C -0.703 176.313 177.300 -0.473 0.000 1.249 49 P CA -0.086 62.804 63.100 -0.349 0.000 0.810 49 P CB 0.570 32.196 31.700 -0.122 0.000 1.008 50 Y N 0.186 120.482 120.300 -0.006 0.000 2.522 50 Y HA 0.427 4.978 4.550 0.001 0.000 0.277 50 Y C 1.592 177.416 175.900 -0.128 0.000 1.104 50 Y CA 0.929 58.942 58.100 -0.145 0.000 1.260 50 Y CB 0.078 38.476 38.460 -0.103 0.000 1.151 50 Y HN 0.717 nan 8.280 nan 0.000 0.539 51 G N -0.760 108.175 108.800 0.225 0.000 2.337 51 G HA2 0.138 4.098 3.960 0.001 0.000 0.310 51 G HA3 0.138 4.098 3.960 0.001 0.000 0.310 51 G C -1.602 173.551 174.900 0.422 0.000 1.534 51 G CA -1.155 44.118 45.100 0.289 0.000 0.982 51 G HN -0.148 nan 8.290 nan 0.000 0.672 52 V N 1.639 121.750 119.914 0.329 0.000 2.506 52 V HA 0.334 4.454 4.120 0.001 0.000 0.296 52 V C 1.910 178.221 176.094 0.362 0.000 1.004 52 V CA 2.485 64.953 62.300 0.279 0.000 1.150 52 V CB 0.352 32.288 31.823 0.188 0.000 0.911 52 V HN 2.732 nan 8.190 nan 0.000 0.476 53 G N 4.547 113.453 108.800 0.176 0.000 2.195 53 G HA2 -0.253 3.708 3.960 0.001 0.000 0.246 53 G HA3 -0.253 3.708 3.960 0.001 0.000 0.246 53 G C -0.137 174.706 174.900 -0.095 0.000 0.984 53 G CA -0.131 44.904 45.100 -0.110 0.000 0.633 53 G HN 0.537 nan 8.290 nan 0.000 0.525 54 F N 1.475 121.590 119.950 0.276 0.000 2.422 54 F HA 0.770 5.297 4.527 0.000 0.000 0.333 54 F C 0.554 176.523 175.800 0.281 0.000 1.095 54 F CA -0.127 58.054 58.000 0.301 0.000 1.038 54 F CB 2.200 41.353 39.000 0.255 0.000 1.156 54 F HN 0.440 nan 8.300 nan 0.000 0.483 55 A N 3.014 126.074 122.820 0.400 0.000 2.520 55 A HA 0.543 4.863 4.320 0.001 0.000 0.298 55 A C -1.180 176.534 177.584 0.216 0.000 1.051 55 A CA -0.983 51.242 52.037 0.313 0.000 0.690 55 A CB 1.521 20.652 19.000 0.219 0.000 1.281 55 A HN 0.706 nan 8.150 nan 0.000 0.402 56 K N 1.825 122.287 120.400 0.102 0.000 2.297 56 K HA 0.179 4.500 4.320 0.001 0.000 0.286 56 K C 0.148 176.718 176.600 -0.051 0.000 1.053 56 K CA -0.199 56.041 56.287 -0.078 0.000 0.940 56 K CB 0.399 32.818 32.500 -0.136 0.000 1.019 56 K HN 0.779 nan 8.250 nan 0.000 0.475 57 N N 2.949 121.579 118.700 -0.118 0.000 2.184 57 N HA 0.113 4.853 4.740 0.001 0.000 0.206 57 N C 0.064 175.508 175.510 -0.110 0.000 1.151 57 N CA -0.291 52.721 53.050 -0.064 0.000 0.878 57 N CB 1.177 39.658 38.487 -0.011 0.000 1.014 57 N HN 0.538 nan 8.380 nan 0.000 0.512 58 G N 0.359 109.026 108.800 -0.221 0.000 2.576 58 G HA2 0.398 4.359 3.960 0.001 0.000 0.290 58 G HA3 0.398 4.359 3.960 0.001 0.000 0.290 58 G C -2.498 172.225 174.900 -0.295 0.000 1.442 58 G CA -0.879 44.098 45.100 -0.204 0.000 0.792 58 G HN -0.274 nan 8.290 nan 0.000 0.491 59 P HA -0.105 nan 4.420 nan 0.000 0.218 59 P C 1.351 178.491 177.300 -0.268 0.000 1.154 59 P CA 2.692 65.698 63.100 -0.156 0.000 0.872 59 P CB 0.209 31.861 31.700 -0.080 0.000 0.790 60 T N -5.362 108.961 114.554 -0.386 0.000 3.571 60 T HA 0.354 4.704 4.350 0.001 0.000 0.292 60 T C 0.079 174.256 174.700 -0.871 0.000 0.994 60 T CA -0.664 61.093 62.100 -0.572 0.000 0.996 60 T CB 0.001 68.811 68.868 -0.098 0.000 1.185 60 T HN -0.211 nan 8.240 nan 0.000 0.482 61 R N 0.957 120.820 120.500 -1.061 0.000 2.628 61 R HA 0.611 4.951 4.340 0.001 0.000 0.288 61 R C -1.239 174.612 176.300 -0.749 0.000 0.980 61 R CA -0.543 55.196 56.100 -0.601 0.000 0.891 61 R CB 1.579 31.743 30.300 -0.226 0.000 1.188 61 R HN 0.429 nan 8.270 nan 0.000 0.450 62 W N 1.228 122.621 121.300 0.154 0.000 3.029 62 W HA 0.473 5.133 4.660 0.000 0.000 0.339 62 W C -0.273 176.377 176.519 0.219 0.000 1.198 62 W CA -0.601 56.826 57.345 0.137 0.000 1.148 62 W CB 1.929 31.470 29.460 0.135 0.000 1.451 62 W HN 0.298 nan 8.180 nan 0.000 0.564 63 Q N 0.396 120.464 119.800 0.447 0.000 2.451 63 Q HA 0.373 4.714 4.340 0.001 0.000 0.281 63 Q C -1.853 174.331 176.000 0.307 0.000 1.099 63 Q CA -1.023 54.988 55.803 0.347 0.000 0.806 63 Q CB 3.649 32.510 28.738 0.206 0.000 1.419 63 Q HN 0.333 nan 8.270 nan 0.000 0.427 64 Y N 1.350 121.717 120.300 0.112 0.000 2.341 64 Y HA 0.431 4.982 4.550 0.001 0.000 0.338 64 Y C -1.107 174.870 175.900 0.128 0.000 0.965 64 Y CA -0.587 57.459 58.100 -0.091 0.000 1.108 64 Y CB 1.202 39.627 38.460 -0.058 0.000 1.180 64 Y HN 0.395 nan 8.280 nan 0.000 0.458 65 K N 6.149 126.302 120.400 -0.412 0.000 2.324 65 K HA 0.631 4.951 4.320 0.001 0.000 0.253 65 K C -1.289 175.097 176.600 -0.356 0.000 0.932 65 K CA -0.835 55.283 56.287 -0.281 0.000 0.799 65 K CB 0.985 33.384 32.500 -0.169 0.000 1.154 65 K HN 0.686 nan 8.250 nan 0.000 0.425 66 R N 1.949 122.376 120.500 -0.121 0.000 2.564 66 R HA 0.292 4.632 4.340 0.001 0.000 0.284 66 R C -1.257 175.073 176.300 0.050 0.000 1.031 66 R CA -0.740 55.352 56.100 -0.014 0.000 0.904 66 R CB 2.188 32.585 30.300 0.161 0.000 1.199 66 R HN 0.663 nan 8.270 nan 0.000 0.443 67 T N 3.886 118.459 114.554 0.031 0.000 2.767 67 T HA 0.612 4.962 4.350 0.001 0.000 0.284 67 T C 0.353 175.106 174.700 0.089 0.000 0.973 67 T CA -0.327 61.796 62.100 0.039 0.000 0.996 67 T CB 0.803 69.668 68.868 -0.006 0.000 0.927 67 T HN 0.334 nan 8.240 nan 0.000 0.456 68 I N 3.681 124.337 120.570 0.144 0.000 2.468 68 I HA 0.313 4.483 4.170 0.001 0.000 0.285 68 I C -0.288 175.890 176.117 0.102 0.000 1.039 68 I CA -0.930 60.450 61.300 0.134 0.000 1.074 68 I CB 1.404 39.510 38.000 0.176 0.000 1.228 68 I HN 0.587 nan 8.210 nan 0.000 0.436 69 N N 6.273 125.009 118.700 0.060 0.000 2.756 69 N HA -0.214 4.527 4.740 0.001 0.000 0.248 69 N C 0.305 175.828 175.510 0.023 0.000 1.062 69 N CA 1.030 54.105 53.050 0.041 0.000 0.696 69 N CB -0.870 37.647 38.487 0.051 0.000 0.946 69 N HN 0.871 nan 8.380 nan 0.000 0.548 70 Q N -4.235 115.572 119.800 0.011 0.000 2.305 70 Q HA -0.240 4.100 4.340 0.001 0.000 0.203 70 Q C -0.006 175.970 176.000 -0.040 0.000 0.663 70 Q CA 1.563 57.359 55.803 -0.012 0.000 1.389 70 Q CB -1.398 27.333 28.738 -0.011 0.000 1.566 70 Q HN 0.450 nan 8.270 nan 0.000 0.755 71 V N 0.504 120.388 119.914 -0.050 0.000 2.398 71 V HA 0.484 4.605 4.120 0.001 0.000 0.286 71 V C 0.129 176.067 176.094 -0.259 0.000 1.026 71 V CA -0.633 61.575 62.300 -0.153 0.000 0.868 71 V CB 1.793 33.515 31.823 -0.169 0.000 0.982 71 V HN 0.073 nan 8.190 nan 0.000 0.443 72 V N 7.976 127.718 119.914 -0.287 0.000 2.555 72 V HA 0.408 4.529 4.120 0.001 0.000 0.286 72 V C 0.111 175.895 176.094 -0.517 0.000 1.044 72 V CA -0.168 61.958 62.300 -0.289 0.000 1.026 72 V CB 0.536 32.242 31.823 -0.196 0.000 0.981 72 V HN 0.896 nan 8.190 nan 0.000 0.480 73 H N 4.811 123.706 119.070 -0.292 0.000 2.572 73 H HA 0.677 5.233 4.556 0.001 0.000 0.359 73 H C -0.331 174.492 175.328 -0.842 0.000 1.134 73 H CA -0.716 54.982 56.048 -0.583 0.000 1.187 73 H CB 2.397 31.800 29.762 -0.598 0.000 1.597 73 H HN 0.584 nan 8.280 nan 0.000 0.524 74 R N 2.358 122.324 120.500 -0.891 0.000 2.651 74 R HA 0.323 4.664 4.340 0.001 0.000 0.278 74 R C -1.627 174.287 176.300 -0.643 0.000 1.010 74 R CA -0.578 55.148 56.100 -0.623 0.000 0.896 74 R CB 2.148 32.292 30.300 -0.260 0.000 1.211 74 R HN 0.509 nan 8.270 nan 0.000 0.456 75 W N 1.543 122.903 121.300 0.100 0.000 3.031 75 W HA 0.411 5.072 4.660 0.000 0.000 0.337 75 W C -0.001 176.612 176.519 0.157 0.000 1.187 75 W CA -1.444 55.970 57.345 0.114 0.000 1.166 75 W CB 1.651 31.158 29.460 0.079 0.000 1.437 75 W HN 0.826 nan 8.180 nan 0.000 0.551 76 G N 0.696 109.742 108.800 0.410 0.000 2.432 76 G HA2 0.158 4.118 3.960 0.001 0.000 0.239 76 G HA3 0.158 4.118 3.960 0.001 0.000 0.239 76 G C 1.039 176.185 174.900 0.411 0.000 1.291 76 G CA 0.310 45.633 45.100 0.371 0.000 0.863 76 G HN 0.500 nan 8.290 nan 0.000 0.560 77 S N 1.211 117.200 115.700 0.482 0.000 2.419 77 S HA -0.190 4.280 4.470 0.001 0.000 0.235 77 S C 1.536 176.436 174.600 0.499 0.000 1.019 77 S CA 1.684 60.243 58.200 0.598 0.000 0.982 77 S CB -0.345 63.340 63.200 0.808 0.000 0.789 77 S HN 0.727 nan 8.310 nan 0.000 0.490 78 H N 0.809 120.143 119.070 0.440 0.000 2.551 78 H HA 0.213 4.770 4.556 0.001 0.000 0.271 78 H C 2.250 177.603 175.328 0.042 0.000 0.984 78 H CA 0.969 57.169 56.048 0.253 0.000 1.164 78 H CB 0.265 30.148 29.762 0.202 0.000 1.437 78 H HN 0.691 nan 8.280 nan 0.000 0.550 79 T N -2.471 112.151 114.554 0.114 0.000 3.067 79 T HA -0.030 4.320 4.350 0.001 0.000 0.257 79 T C 2.052 176.444 174.700 -0.513 0.000 1.105 79 T CA 0.453 62.514 62.100 -0.066 0.000 1.104 79 T CB -0.565 68.417 68.868 0.189 0.000 0.925 79 T HN 0.074 nan 8.240 nan 0.000 0.498 80 V N 2.914 122.370 119.914 -0.763 0.000 2.317 80 V HA -0.122 3.998 4.120 0.001 0.000 0.251 80 V C -0.130 175.251 176.094 -1.189 0.000 1.065 80 V CA 2.065 63.681 62.300 -1.140 0.000 1.049 80 V CB -1.747 29.041 31.823 -1.725 0.000 0.651 80 V HN 0.422 nan 8.190 nan 0.000 0.450 81 P HA -0.130 nan 4.420 nan 0.000 0.220 81 P C 0.855 177.363 177.300 -1.321 0.000 1.144 81 P CA 1.454 63.718 63.100 -1.393 0.000 0.800 81 P CB -0.117 30.601 31.700 -1.637 0.000 0.772 82 F N -3.089 116.399 119.950 -0.770 0.000 2.708 82 F HA 0.203 4.731 4.527 0.001 0.000 0.300 82 F C 1.400 176.828 175.800 -0.621 0.000 1.118 82 F CA -0.377 57.120 58.000 -0.839 0.000 1.307 82 F CB -0.782 37.219 39.000 -1.664 0.000 0.986 82 F HN -0.254 nan 8.300 nan 0.000 0.522 83 L N -0.058 120.904 121.223 -0.434 0.000 2.349 83 L HA -0.108 4.232 4.340 0.001 0.000 0.220 83 L C 1.619 178.398 176.870 -0.152 0.000 1.130 83 L CA 1.310 55.974 54.840 -0.294 0.000 0.791 83 L CB -0.613 41.181 42.059 -0.441 0.000 0.918 83 L HN 0.182 nan 8.230 nan 0.000 0.444 84 L N -1.477 119.657 121.223 -0.148 0.000 2.769 84 L HA 0.228 4.568 4.340 0.001 0.000 0.240 84 L C 0.624 177.486 176.870 -0.013 0.000 1.163 84 L CA 0.092 54.889 54.840 -0.071 0.000 0.962 84 L CB -0.195 41.812 42.059 -0.088 0.000 1.258 84 L HN 0.095 nan 8.230 nan 0.000 0.513 85 E N -0.226 119.983 120.200 0.013 0.000 2.232 85 E HA 0.466 4.817 4.350 0.001 0.000 0.264 85 E C -2.208 174.504 176.600 0.186 0.000 0.973 85 E CA -2.201 54.258 56.400 0.099 0.000 0.849 85 E CB 0.283 30.056 29.700 0.121 0.000 1.198 85 E HN -0.134 nan 8.360 nan 0.000 0.407 86 P HA -0.000 nan 4.420 nan 0.000 0.266 86 P C -0.147 177.309 177.300 0.259 0.000 1.195 86 P CA 0.224 63.422 63.100 0.162 0.000 0.768 86 P CB 0.326 32.088 31.700 0.103 0.000 0.838 87 D N -0.017 120.503 120.400 0.201 0.000 2.342 87 D HA 0.055 4.695 4.640 0.001 0.000 0.221 87 D C -0.146 176.154 176.300 -0.000 0.000 1.101 87 D CA -0.293 53.832 54.000 0.208 0.000 0.837 87 D CB -0.549 40.382 40.800 0.219 0.000 0.938 87 D HN 0.401 nan 8.370 nan 0.000 0.508 88 N N -0.712 117.970 118.700 -0.030 0.000 2.710 88 N HA 0.493 5.233 4.740 0.001 0.000 0.257 88 N C -1.982 173.486 175.510 -0.070 0.000 1.327 88 N CA -1.103 51.897 53.050 -0.084 0.000 0.861 88 N CB 1.510 39.972 38.487 -0.043 0.000 1.532 88 N HN 0.013 nan 8.380 nan 0.000 0.499 89 I N -0.013 120.506 120.570 -0.085 0.000 2.710 89 I HA 0.450 4.621 4.170 0.001 0.000 0.290 89 I C -0.965 175.120 176.117 -0.054 0.000 1.318 89 I CA 0.010 61.274 61.300 -0.061 0.000 1.045 89 I CB 1.590 39.546 38.000 -0.074 0.000 1.307 89 I HN 0.866 nan 8.210 nan 0.000 0.424 90 N N 5.060 123.739 118.700 -0.034 0.000 2.725 90 N HA -0.192 4.548 4.740 0.001 0.000 0.249 90 N C 0.893 176.385 175.510 -0.030 0.000 1.103 90 N CA 0.778 53.811 53.050 -0.028 0.000 0.707 90 N CB -0.994 37.475 38.487 -0.030 0.000 1.043 90 N HN 1.422 nan 8.380 nan 0.000 0.553 91 G N -0.659 108.123 108.800 -0.030 0.000 2.153 91 G HA2 -0.363 3.598 3.960 0.001 0.000 0.252 91 G HA3 -0.363 3.598 3.960 0.001 0.000 0.252 91 G C -0.144 174.733 174.900 -0.039 0.000 0.994 91 G CA 0.985 46.068 45.100 -0.028 0.000 0.698 91 G HN 0.496 nan 8.290 nan 0.000 0.521 92 K N 0.396 120.762 120.400 -0.057 0.000 2.259 92 K HA 0.559 4.879 4.320 0.001 0.000 0.252 92 K C 0.079 176.612 176.600 -0.111 0.000 0.936 92 K CA -0.658 55.584 56.287 -0.075 0.000 0.810 92 K CB 1.588 34.040 32.500 -0.079 0.000 1.143 92 K HN 0.055 nan 8.250 nan 0.000 0.427 93 T N 1.598 116.083 114.554 -0.114 0.000 2.916 93 T HA 0.035 4.386 4.350 0.001 0.000 0.303 93 T C 0.184 174.707 174.700 -0.296 0.000 1.025 93 T CA -0.231 61.776 62.100 -0.154 0.000 1.142 93 T CB 0.064 68.870 68.868 -0.103 0.000 0.947 93 T HN 0.525 nan 8.240 nan 0.000 0.544 94 C N 3.943 122.955 119.300 -0.481 0.000 2.536 94 C HA 0.628 5.088 4.460 0.001 0.000 0.396 94 C C 1.258 175.521 174.990 -1.211 0.000 1.279 94 C CA -0.687 57.726 59.018 -1.008 0.000 2.148 94 C CB -0.412 26.325 27.740 -1.671 0.000 2.584 94 C HN 1.033 nan 8.230 nan 0.000 0.579 95 T N -0.072 113.840 114.554 -1.070 0.000 2.906 95 T HA 0.711 5.062 4.350 0.001 0.000 0.295 95 T C -0.509 174.122 174.700 -0.114 0.000 1.061 95 T CA -0.612 61.177 62.100 -0.519 0.000 1.000 95 T CB 1.564 70.323 68.868 -0.183 0.000 1.103 95 T HN 0.935 nan 8.240 nan 0.000 0.486 96 A N 1.704 124.817 122.820 0.487 0.000 2.395 96 A HA 0.544 4.864 4.320 0.001 0.000 0.286 96 A C 0.577 178.275 177.584 0.190 0.000 1.193 96 A CA -0.437 51.934 52.037 0.558 0.000 0.852 96 A CB -0.412 18.913 19.000 0.542 0.000 1.118 96 A HN 0.879 nan 8.150 nan 0.000 0.524 97 S N 2.357 118.126 115.700 0.114 0.000 2.423 97 S HA 0.284 4.754 4.470 0.001 0.000 0.317 97 S C 0.041 174.608 174.600 -0.055 0.000 1.065 97 S CA -0.480 57.711 58.200 -0.015 0.000 1.111 97 S CB 0.273 63.440 63.200 -0.054 0.000 0.968 97 S HN 0.722 nan 8.310 nan 0.000 0.474 98 Q N 4.766 124.486 119.800 -0.134 0.000 2.337 98 Q HA 0.181 4.522 4.340 0.001 0.000 0.255 98 Q C 0.644 176.444 176.000 -0.334 0.000 1.205 98 Q CA -0.088 55.601 55.803 -0.189 0.000 0.902 98 Q CB 0.124 28.729 28.738 -0.222 0.000 1.433 98 Q HN 0.711 nan 8.270 nan 0.000 0.471 99 L N 3.060 124.146 121.223 -0.228 0.000 2.191 99 L HA -0.160 4.180 4.340 0.001 0.000 0.212 99 L C 1.830 178.477 176.870 -0.371 0.000 1.103 99 L CA 1.217 55.877 54.840 -0.299 0.000 0.769 99 L CB -0.795 41.182 42.059 -0.137 0.000 0.908 99 L HN 0.932 nan 8.230 nan 0.000 0.438 100 C N -3.090 116.037 119.300 -0.288 0.000 2.618 100 C HA 0.156 4.616 4.460 0.001 0.000 0.264 100 C C 1.117 176.059 174.990 -0.081 0.000 1.334 100 C CA -0.536 58.352 59.018 -0.216 0.000 1.731 100 C CB -1.274 26.348 27.740 -0.196 0.000 1.852 100 C HN 0.625 nan 8.230 nan 0.000 0.566 101 H N 1.084 120.100 119.070 -0.090 0.000 2.820 101 H HA -0.187 4.370 4.556 0.000 0.000 0.295 101 H C -0.221 175.063 175.328 -0.073 0.000 1.187 101 H CA 1.600 57.593 56.048 -0.091 0.000 1.144 101 H CB -1.925 27.766 29.762 -0.118 0.000 1.354 101 H HN 0.781 nan 8.280 nan 0.000 0.395 102 N N 0.377 119.089 118.700 0.020 0.000 2.716 102 N HA 0.138 4.878 4.740 0.001 0.000 0.253 102 N C 0.906 176.470 175.510 0.089 0.000 1.170 102 N CA 0.295 53.364 53.050 0.031 0.000 0.807 102 N CB 0.780 39.257 38.487 -0.017 0.000 1.183 102 N HN 0.035 nan 8.380 nan 0.000 0.524 103 T N 1.617 116.245 114.554 0.123 0.000 2.624 103 T HA -0.264 4.086 4.350 0.001 0.000 0.266 103 T C 1.552 176.480 174.700 0.380 0.000 1.050 103 T CA 1.625 63.867 62.100 0.237 0.000 1.163 103 T CB -0.106 68.944 68.868 0.303 0.000 0.861 103 T HN 0.520 nan 8.240 nan 0.000 0.443 104 R N -0.136 120.549 120.500 0.309 0.000 2.241 104 R HA 0.063 4.403 4.340 0.001 0.000 0.224 104 R C 1.480 177.871 176.300 0.152 0.000 1.101 104 R CA 0.107 56.277 56.100 0.117 0.000 0.995 104 R CB -0.665 29.686 30.300 0.084 0.000 0.870 104 R HN 0.392 nan 8.270 nan 0.000 0.463 105 C N 0.817 120.243 119.300 0.210 0.000 2.662 105 C HA 0.045 4.505 4.460 0.001 0.000 0.420 105 C C 0.752 175.900 174.990 0.262 0.000 1.314 105 C CA -0.219 58.953 59.018 0.257 0.000 1.963 105 C CB -0.097 27.795 27.740 0.253 0.000 2.686 105 C HN 0.482 nan 8.230 nan 0.000 0.609 106 H N 1.886 121.072 119.070 0.193 0.000 2.767 106 H HA 0.280 4.836 4.556 0.001 0.000 0.260 106 H C 0.208 175.573 175.328 0.061 0.000 1.172 106 H CA -0.189 55.970 56.048 0.184 0.000 1.048 106 H CB -0.238 29.503 29.762 -0.034 0.000 1.697 106 H HN 0.651 nan 8.280 nan 0.000 0.606 107 N N 3.314 122.056 118.700 0.070 0.000 2.434 107 N HA -0.032 4.708 4.740 0.001 0.000 0.268 107 N C -1.484 173.999 175.510 -0.044 0.000 1.256 107 N CA -1.400 51.529 53.050 -0.201 0.000 0.914 107 N CB 1.186 39.417 38.487 -0.426 0.000 1.088 107 N HN 0.171 nan 8.380 nan 0.000 0.478 108 P HA -0.131 nan 4.420 nan 0.000 0.222 108 P C 1.125 178.442 177.300 0.029 0.000 1.147 108 P CA 0.976 64.108 63.100 0.053 0.000 0.790 108 P CB 0.338 32.059 31.700 0.036 0.000 0.780 109 L N -1.224 119.986 121.223 -0.021 0.000 2.610 109 L HA 0.011 4.352 4.340 0.001 0.000 0.232 109 L C 1.672 178.703 176.870 0.268 0.000 1.149 109 L CA 0.608 55.493 54.840 0.075 0.000 0.872 109 L CB -0.944 41.136 42.059 0.035 0.000 0.992 109 L HN 0.149 nan 8.230 nan 0.000 0.447 110 H N -0.768 118.343 119.070 0.068 0.000 2.528 110 H HA 0.393 4.950 4.556 0.000 0.000 0.282 110 H C -0.270 175.091 175.328 0.055 0.000 1.097 110 H CA -0.354 55.728 56.048 0.057 0.000 1.121 110 H CB 0.696 30.498 29.762 0.066 0.000 1.590 110 H HN 0.164 nan 8.280 nan 0.000 0.553 111 L N 0.824 122.184 121.223 0.228 0.000 2.393 111 L HA 0.499 4.840 4.340 0.001 0.000 0.260 111 L C -0.450 176.607 176.870 0.312 0.000 1.002 111 L CA -1.086 53.904 54.840 0.250 0.000 0.818 111 L CB 2.421 44.687 42.059 0.345 0.000 1.369 111 L HN 0.192 nan 8.230 nan 0.000 0.412 112 C N -1.961 117.452 119.300 0.189 0.000 3.154 112 C HA 0.587 5.047 4.460 0.001 0.000 0.312 112 C C -1.297 173.555 174.990 -0.229 0.000 1.349 112 C CA -0.878 58.139 59.018 -0.002 0.000 1.518 112 C CB 1.860 29.594 27.740 -0.011 0.000 1.934 112 C HN 0.979 nan 8.230 nan 0.000 0.462 113 W N 2.389 123.214 121.300 -0.792 0.000 2.336 113 W HA 0.556 5.216 4.660 0.000 0.000 0.315 113 W C -0.463 175.840 176.519 -0.361 0.000 1.016 113 W CA -0.152 56.722 57.345 -0.786 0.000 1.318 113 W CB 0.874 29.778 29.460 -0.927 0.000 1.247 113 W HN 0.998 nan 8.180 nan 0.000 0.414 114 E N 1.632 121.622 120.200 -0.350 0.000 2.449 114 E HA 0.362 4.713 4.350 0.001 0.000 0.278 114 E C -0.730 175.667 176.600 -0.338 0.000 1.059 114 E CA -0.898 55.321 56.400 -0.301 0.000 0.854 114 E CB 1.087 30.702 29.700 -0.142 0.000 1.465 114 E HN 0.155 nan 8.360 nan 0.000 0.462 115 S N 0.067 115.632 115.700 -0.224 0.000 2.589 115 S HA 0.024 4.494 4.470 0.001 0.000 0.265 115 S C 1.029 175.554 174.600 -0.125 0.000 1.342 115 S CA -0.561 57.531 58.200 -0.180 0.000 1.005 115 S CB 0.782 63.914 63.200 -0.112 0.000 0.909 115 S HN 0.600 nan 8.310 nan 0.000 0.555 116 L N 0.758 121.923 121.223 -0.096 0.000 2.083 116 L HA -0.029 4.312 4.340 0.001 0.000 0.209 116 L C 1.922 178.791 176.870 -0.002 0.000 1.083 116 L CA 1.947 56.760 54.840 -0.046 0.000 0.752 116 L CB -1.128 40.913 42.059 -0.031 0.000 0.899 116 L HN 0.785 nan 8.230 nan 0.000 0.433 117 D N -0.411 119.988 120.400 -0.001 0.000 2.117 117 D HA -0.174 4.467 4.640 0.001 0.000 0.197 117 D C 1.767 178.101 176.300 0.058 0.000 0.987 117 D CA 1.304 55.322 54.000 0.030 0.000 0.829 117 D CB -0.047 40.760 40.800 0.011 0.000 0.961 117 D HN 0.377 nan 8.370 nan 0.000 0.460 118 D N 0.052 120.471 120.400 0.032 0.000 2.117 118 D HA -0.140 4.501 4.640 0.001 0.000 0.197 118 D C 1.787 178.116 176.300 0.049 0.000 0.987 118 D CA 0.542 54.578 54.000 0.060 0.000 0.829 118 D CB -0.417 40.397 40.800 0.022 0.000 0.961 118 D HN 0.119 nan 8.370 nan 0.000 0.460 119 N N 1.414 120.117 118.700 0.005 0.000 2.018 119 N HA -0.189 4.552 4.740 0.001 0.000 0.196 119 N C 1.473 177.015 175.510 0.053 0.000 1.043 119 N CA 1.355 54.400 53.050 -0.009 0.000 0.856 119 N CB -0.027 38.444 38.487 -0.026 0.000 1.042 119 N HN 0.123 nan 8.380 nan 0.000 0.423 120 K N -0.288 120.178 120.400 0.110 0.000 2.032 120 K HA -0.089 4.231 4.320 0.001 0.000 0.209 120 K C 2.116 178.945 176.600 0.382 0.000 1.048 120 K CA 1.342 57.761 56.287 0.220 0.000 0.927 120 K CB -0.650 32.005 32.500 0.259 0.000 0.712 120 K HN 0.337 nan 8.250 nan 0.000 0.441 121 G N 1.566 110.580 108.800 0.357 0.000 2.503 121 G HA2 -0.308 3.653 3.960 0.001 0.000 0.221 121 G HA3 -0.308 3.653 3.960 0.001 0.000 0.221 121 G C 1.361 176.536 174.900 0.458 0.000 1.131 121 G CA 0.868 46.243 45.100 0.459 0.000 0.756 121 G HN 0.295 nan 8.290 nan 0.000 0.572 122 R N 0.112 120.754 120.500 0.237 0.000 2.249 122 R HA -0.047 4.293 4.340 0.001 0.000 0.230 122 R C 2.033 178.425 176.300 0.152 0.000 1.121 122 R CA 0.857 57.044 56.100 0.146 0.000 0.997 122 R CB -0.188 30.092 30.300 -0.034 0.000 0.867 122 R HN 0.257 nan 8.270 nan 0.000 0.465 123 N N -0.397 118.294 118.700 -0.015 0.000 2.364 123 N HA -0.162 4.578 4.740 0.001 0.000 0.183 123 N C 0.595 175.727 175.510 -0.630 0.000 1.022 123 N CA 0.937 53.643 53.050 -0.572 0.000 0.883 123 N CB 0.062 37.803 38.487 -1.243 0.000 0.965 123 N HN 0.405 nan 8.380 nan 0.000 0.438 124 W N -0.568 120.783 121.300 0.085 0.000 3.008 124 W HA 0.325 4.985 4.660 0.000 0.000 0.355 124 W C 0.160 176.810 176.519 0.217 0.000 1.095 124 W CA -1.132 56.295 57.345 0.137 0.000 1.738 124 W CB -0.633 28.888 29.460 0.101 0.000 1.091 124 W HN -0.137 nan 8.180 nan 0.000 0.574 125 C N 4.849 124.345 119.300 0.327 0.000 2.662 125 C HA 0.041 4.501 4.460 0.001 0.000 0.420 125 C C 0.242 175.265 174.990 0.055 0.000 1.314 125 C CA -1.034 58.138 59.018 0.256 0.000 1.963 125 C CB 0.626 28.543 27.740 0.294 0.000 2.686 125 C HN 0.066 nan 8.230 nan 0.000 0.609 126 P HA 0.167 nan 4.420 nan 0.000 0.234 126 P C 0.506 177.593 177.300 -0.355 0.000 1.167 126 P CA 1.625 64.388 63.100 -0.562 0.000 0.763 126 P CB -0.188 31.308 31.700 -0.339 0.000 0.835 127 G N 1.079 109.800 108.800 -0.133 0.000 2.619 127 G HA2 -0.115 3.846 3.960 0.001 0.000 0.686 127 G HA3 -0.115 3.846 3.960 0.001 0.000 0.686 127 G C -2.306 172.574 174.900 -0.033 0.000 1.256 127 G CA -0.275 44.778 45.100 -0.077 0.000 0.826 127 G HN -0.133 nan 8.290 nan 0.000 0.619 128 P HA -0.072 nan 4.420 nan 0.000 0.221 128 P C 0.791 178.087 177.300 -0.005 0.000 1.145 128 P CA 1.189 64.293 63.100 0.005 0.000 0.795 128 P CB 0.131 31.837 31.700 0.009 0.000 0.775 129 N N -1.153 117.534 118.700 -0.023 0.000 2.200 129 N HA 0.118 4.859 4.740 0.001 0.000 0.224 129 N C 1.256 176.744 175.510 -0.037 0.000 1.179 129 N CA 0.271 53.308 53.050 -0.021 0.000 0.877 129 N CB 0.799 39.276 38.487 -0.016 0.000 1.072 129 N HN 0.199 nan 8.380 nan 0.000 0.519 130 G N -0.798 107.966 108.800 -0.060 0.000 3.528 130 G HA2 0.373 4.333 3.960 0.001 0.000 0.266 130 G HA3 0.373 4.333 3.960 0.001 0.000 0.266 130 G C 0.790 175.657 174.900 -0.054 0.000 1.004 130 G CA 0.191 45.241 45.100 -0.082 0.000 0.853 130 G HN 0.243 nan 8.290 nan 0.000 0.501 131 G N -0.766 108.017 108.800 -0.029 0.000 2.151 131 G HA2 -0.168 3.792 3.960 0.001 0.000 0.140 131 G HA3 -0.168 3.792 3.960 0.001 0.000 0.140 131 G C 0.492 175.391 174.900 -0.002 0.000 1.020 131 G CA -0.082 45.012 45.100 -0.009 0.000 0.688 131 G HN 1.049 nan 8.290 nan 0.000 0.500 132 C N 1.487 120.792 119.300 0.009 0.000 2.596 132 C HA 0.452 4.912 4.460 0.001 0.000 0.414 132 C C 2.071 177.069 174.990 0.013 0.000 1.396 132 C CA 0.843 59.889 59.018 0.046 0.000 1.698 132 C CB 0.040 27.844 27.740 0.106 0.000 2.572 132 C HN 1.391 nan 8.230 nan 0.000 0.604 133 V N 2.582 122.457 119.914 -0.064 0.000 3.427 133 V HA 0.326 4.446 4.120 0.001 0.000 0.305 133 V C 0.609 176.640 176.094 -0.105 0.000 1.412 133 V CA -0.065 62.184 62.300 -0.083 0.000 1.086 133 V CB -1.580 30.182 31.823 -0.101 0.000 0.964 133 V HN 0.934 nan 8.190 nan 0.000 0.439 134 H N 1.125 120.207 119.070 0.021 0.000 2.886 134 H HA 0.557 5.113 4.556 0.001 0.000 0.329 134 H C 1.599 176.935 175.328 0.014 0.000 1.044 134 H CA 0.677 56.737 56.048 0.019 0.000 1.456 134 H CB 1.756 31.531 29.762 0.023 0.000 1.464 134 H HN 0.350 nan 8.280 nan 0.000 0.573 135 A N 3.705 126.592 122.820 0.113 0.000 1.883 135 A HA -0.117 4.203 4.320 0.001 0.000 0.217 135 A C 1.062 178.691 177.584 0.075 0.000 1.186 135 A CA 1.109 53.188 52.037 0.069 0.000 0.624 135 A CB -0.142 18.888 19.000 0.049 0.000 0.822 135 A HN 0.456 nan 8.150 nan 0.000 0.444 136 V N 1.309 121.274 119.914 0.086 0.000 2.299 136 V HA 0.204 4.325 4.120 0.001 0.000 0.255 136 V C 0.460 176.596 176.094 0.069 0.000 1.100 136 V CA -0.366 61.970 62.300 0.059 0.000 0.938 136 V CB 0.332 32.176 31.823 0.036 0.000 1.139 136 V HN 0.341 nan 8.190 nan 0.000 0.490 137 V N 6.340 126.297 119.914 0.071 0.000 2.843 137 V HA -0.055 4.065 4.120 0.001 0.000 0.305 137 V C 0.787 176.899 176.094 0.030 0.000 1.120 137 V CA 0.247 62.591 62.300 0.074 0.000 1.254 137 V CB 0.555 32.411 31.823 0.055 0.000 0.901 137 V HN 0.977 nan 8.190 nan 0.000 0.503 138 C N 6.395 125.714 119.300 0.032 0.000 2.657 138 C HA 0.202 4.663 4.460 0.001 0.000 0.404 138 C C 1.775 176.759 174.990 -0.010 0.000 1.291 138 C CA -0.369 58.638 59.018 -0.018 0.000 2.218 138 C CB 0.134 27.881 27.740 0.011 0.000 2.687 138 C HN 0.942 nan 8.230 nan 0.000 0.634 139 L N 1.002 122.202 121.223 -0.038 0.000 2.375 139 L HA 0.118 4.458 4.340 0.001 0.000 0.215 139 L C 1.149 177.997 176.870 -0.037 0.000 1.108 139 L CA 0.933 55.745 54.840 -0.047 0.000 0.830 139 L CB -0.383 41.607 42.059 -0.114 0.000 0.959 139 L HN 0.811 nan 8.230 nan 0.000 0.457 140 R N -1.620 118.868 120.500 -0.019 0.000 2.747 140 R HA 0.341 4.681 4.340 0.001 0.000 0.272 140 R C -0.920 175.376 176.300 -0.007 0.000 1.032 140 R CA -0.849 55.243 56.100 -0.013 0.000 0.896 140 R CB 0.900 31.192 30.300 -0.012 0.000 1.253 140 R HN -0.214 nan 8.270 nan 0.000 0.461 141 Q N 0.471 120.242 119.800 -0.048 0.000 2.352 141 Q HA 0.299 4.640 4.340 0.001 0.000 0.260 141 Q C -0.114 175.821 176.000 -0.108 0.000 0.976 141 Q CA -0.050 55.695 55.803 -0.097 0.000 0.881 141 Q CB 1.018 29.667 28.738 -0.149 0.000 1.235 141 Q HN 0.754 nan 8.270 nan 0.000 0.419 142 G N 3.754 112.484 108.800 -0.117 0.000 2.441 142 G HA2 0.135 4.095 3.960 0.001 0.000 0.243 142 G HA3 0.135 4.095 3.960 0.001 0.000 0.243 142 G C -2.009 172.711 174.900 -0.300 0.000 1.281 142 G CA -1.051 43.872 45.100 -0.295 0.000 0.854 142 G HN 0.639 nan 8.290 nan 0.000 0.560 143 P HA -0.073 nan 4.420 nan 0.000 0.218 143 P C 1.501 178.664 177.300 -0.227 0.000 1.148 143 P CA 0.497 63.411 63.100 -0.310 0.000 0.822 143 P CB 0.227 31.710 31.700 -0.362 0.000 0.784 144 L N -3.344 117.666 121.223 -0.354 0.000 2.607 144 L HA 0.156 4.496 4.340 0.001 0.000 0.228 144 L C 0.736 177.598 176.870 -0.014 0.000 1.123 144 L CA -0.585 54.091 54.840 -0.274 0.000 0.890 144 L CB -1.693 39.980 42.059 -0.645 0.000 1.103 144 L HN 0.004 nan 8.230 nan 0.000 0.468 145 Y N 0.710 120.967 120.300 -0.073 0.000 2.457 145 Y HA 0.446 4.996 4.550 0.000 0.000 0.341 145 Y C 0.925 176.862 175.900 0.062 0.000 1.240 145 Y CA 0.647 58.792 58.100 0.075 0.000 1.437 145 Y CB 0.453 38.937 38.460 0.040 0.000 1.328 145 Y HN 0.158 nan 8.280 nan 0.000 0.588 146 G N 4.051 112.332 108.800 -0.865 0.000 2.359 146 G HA2 -0.008 3.952 3.960 0.001 0.000 0.303 146 G HA3 -0.008 3.952 3.960 0.001 0.000 0.303 146 G C -2.114 172.576 174.900 -0.350 0.000 1.293 146 G CA -0.534 44.235 45.100 -0.552 0.000 0.964 146 G HN 0.478 nan 8.290 nan 0.000 0.531 147 P HA 0.307 nan 4.420 nan 0.000 0.220 147 P C 1.235 178.488 177.300 -0.078 0.000 1.148 147 P CA 2.362 65.392 63.100 -0.117 0.000 0.803 147 P CB -0.245 31.414 31.700 -0.070 0.000 0.782 148 G N -0.792 107.975 108.800 -0.056 0.000 2.757 148 G HA2 0.131 4.091 3.960 0.001 0.000 0.638 148 G HA3 0.131 4.091 3.960 0.001 0.000 0.638 148 G C -0.413 174.478 174.900 -0.015 0.000 1.344 148 G CA -0.547 44.541 45.100 -0.019 0.000 0.855 148 G HN 0.459 nan 8.290 nan 0.000 0.537 149 A N 0.031 122.849 122.820 -0.004 0.000 3.258 149 A HA 0.721 5.042 4.320 0.001 0.000 0.318 149 A C 0.371 177.951 177.584 -0.005 0.000 0.990 149 A CA 0.761 52.795 52.037 -0.004 0.000 0.885 149 A CB 0.316 19.317 19.000 0.002 0.000 1.090 149 A HN 1.495 nan 8.150 nan 0.000 0.479 150 T N 1.015 115.562 114.554 -0.012 0.000 2.814 150 T HA 0.230 4.580 4.350 0.001 0.000 0.297 150 T C 1.621 176.313 174.700 -0.012 0.000 0.956 150 T CA -0.157 61.934 62.100 -0.015 0.000 1.123 150 T CB 1.442 70.297 68.868 -0.022 0.000 0.902 150 T HN 0.234 nan 8.240 nan 0.000 0.528 151 V N 2.062 121.970 119.914 -0.011 0.000 2.379 151 V HA 0.174 4.294 4.120 0.001 0.000 0.245 151 V C 1.153 177.241 176.094 -0.011 0.000 1.044 151 V CA 1.518 63.812 62.300 -0.009 0.000 1.036 151 V CB -0.481 31.338 31.823 -0.007 0.000 0.664 151 V HN 1.040 nan 8.190 nan 0.000 0.453 152 A N -1.111 121.700 122.820 -0.015 0.000 2.488 152 A HA 0.746 5.067 4.320 0.001 0.000 0.298 152 A C -0.114 177.457 177.584 -0.023 0.000 1.044 152 A CA 0.124 52.151 52.037 -0.017 0.000 0.693 152 A CB 1.340 20.331 19.000 -0.016 0.000 1.272 152 A HN 0.322 nan 8.150 nan 0.000 0.402 153 G N 0.535 109.322 108.800 -0.023 0.000 2.557 153 G HA2 0.660 4.621 3.960 0.001 0.000 0.302 153 G HA3 0.660 4.621 3.960 0.001 0.000 0.302 153 G C -2.723 172.158 174.900 -0.033 0.000 1.311 153 G CA -1.707 43.377 45.100 -0.028 0.000 1.030 153 G HN 0.530 nan 8.290 nan 0.000 0.509 154 P HA 0.150 nan 4.420 nan 0.000 0.262 154 P C -0.576 176.702 177.300 -0.036 0.000 1.182 154 P CA 0.523 63.594 63.100 -0.048 0.000 0.761 154 P CB 0.376 32.049 31.700 -0.045 0.000 0.795 155 Q N 1.668 121.441 119.800 -0.044 0.000 2.578 155 Q HA 0.527 4.868 4.340 0.001 0.000 0.284 155 Q C -1.677 174.315 176.000 -0.014 0.000 0.960 155 Q CA -1.126 54.665 55.803 -0.019 0.000 0.809 155 Q CB 2.012 30.744 28.738 -0.011 0.000 1.462 155 Q HN 0.503 nan 8.270 nan 0.000 0.392 156 Q N 0.369 120.189 119.800 0.033 0.000 2.416 156 Q HA 0.536 4.877 4.340 0.001 0.000 0.281 156 Q C -0.613 175.440 176.000 0.088 0.000 1.067 156 Q CA -1.011 54.846 55.803 0.091 0.000 0.809 156 Q CB 2.215 31.078 28.738 0.208 0.000 1.418 156 Q HN 0.712 nan 8.270 nan 0.000 0.411 157 R N 1.194 121.757 120.500 0.105 0.000 2.112 157 R HA 0.137 4.477 4.340 0.001 0.000 0.216 157 R C 1.022 177.356 176.300 0.056 0.000 1.080 157 R CA 1.181 57.323 56.100 0.071 0.000 0.996 157 R CB 0.123 30.465 30.300 0.071 0.000 0.902 157 R HN 0.764 nan 8.270 nan 0.000 0.449 158 G N 0.095 108.943 108.800 0.079 0.000 2.882 158 G HA2 0.090 4.050 3.960 0.001 0.000 0.164 158 G HA3 0.090 4.050 3.960 0.001 0.000 0.164 158 G C 0.187 175.051 174.900 -0.060 0.000 1.429 158 G CA 0.096 45.175 45.100 -0.035 0.000 1.059 158 G HN 0.259 nan 8.290 nan 0.000 0.581 159 S N -1.722 113.844 115.700 -0.222 0.000 3.021 159 S HA 0.233 4.703 4.470 0.001 0.000 0.252 159 S C 0.694 175.157 174.600 -0.228 0.000 0.996 159 S CA -0.345 57.764 58.200 -0.153 0.000 1.084 159 S CB -0.137 62.977 63.200 -0.142 0.000 1.021 159 S HN 0.522 nan 8.310 nan 0.000 0.566 160 H N 0.863 119.810 119.070 -0.205 0.000 2.524 160 H HA 0.301 4.857 4.556 0.000 0.000 0.282 160 H C -0.365 174.528 175.328 -0.725 0.000 1.016 160 H CA 0.601 56.331 56.048 -0.529 0.000 1.270 160 H CB 0.051 29.311 29.762 -0.837 0.000 1.394 160 H HN 0.490 nan 8.280 nan 0.000 0.568 161 F N -0.786 119.221 119.950 0.094 0.000 2.579 161 F HA 0.488 5.016 4.527 0.000 0.000 0.324 161 F C -0.012 175.802 175.800 0.024 0.000 1.058 161 F CA -1.101 56.931 58.000 0.054 0.000 0.944 161 F CB 2.024 41.052 39.000 0.046 0.000 1.245 161 F HN -0.360 nan 8.300 nan 0.000 0.477 162 V N 2.210 122.259 119.914 0.226 0.000 2.841 162 V HA 0.517 4.637 4.120 0.001 0.000 0.310 162 V C -0.651 175.508 176.094 0.108 0.000 1.090 162 V CA -0.884 61.488 62.300 0.120 0.000 0.930 162 V CB 2.388 34.253 31.823 0.070 0.000 1.014 162 V HN 0.682 nan 8.190 nan 0.000 0.425 163 V N 0.000 119.953 119.914 0.066 0.000 2.409 163 V HA 0.000 4.120 4.120 0.001 0.000 0.244 163 V CA 0.000 62.324 62.300 0.039 0.000 1.235 163 V CB 0.000 31.835 31.823 0.019 0.000 1.184 163 V HN 0.000 nan 8.190 nan 0.000 0.556