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 1d7d_1_B DATA FIRST_RESID 2 DATA SEQUENCE SASQFTDPTT GFQFTGITDP VHDVTYGFVF PPLATSGAQS TEFIGEVVAP DATA SEQUENCE IASKWIGIAL GGAMNNDLLL VAWANGNQIV SSTRWATGYV QPTAYTGTAT DATA SEQUENCE LTTLPETTIN STHWKWVFRC QGCTEWNNGG GIDVTSQGVL AWAFSNVAVD DATA SEQUENCE DPSDPQSTFS EHTDFGFFGI DYSTAHSANY QNYLN 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.690 174.600 0.151 0.000 1.055 2 S CA 0.000 58.298 58.200 0.164 0.000 1.107 2 S CB 0.000 63.260 63.200 0.100 0.000 0.593 3 A N 2.339 125.290 122.820 0.217 0.000 2.346 3 A HA 0.837 5.157 4.320 0.001 0.000 0.252 3 A C 0.513 178.183 177.584 0.142 0.000 1.089 3 A CA 0.055 52.191 52.037 0.165 0.000 0.797 3 A CB 0.161 19.342 19.000 0.301 0.000 1.047 3 A HN 1.490 nan 8.150 nan 0.000 0.494 4 S N 0.139 115.941 115.700 0.170 0.000 2.638 4 S HA 0.568 5.039 4.470 0.001 0.000 0.274 4 S C -0.922 173.840 174.600 0.271 0.000 1.157 4 S CA -0.906 57.400 58.200 0.178 0.000 0.826 4 S CB 0.926 64.205 63.200 0.131 0.000 1.139 4 S HN 0.731 nan 8.310 nan 0.000 0.474 5 Q N 0.398 120.324 119.800 0.209 0.000 2.299 5 Q HA 0.656 4.997 4.340 0.001 0.000 0.246 5 Q C -0.940 175.229 176.000 0.280 0.000 0.935 5 Q CA -0.313 55.602 55.803 0.186 0.000 0.887 5 Q CB 0.726 29.530 28.738 0.109 0.000 1.223 5 Q HN 0.658 nan 8.270 nan 0.000 0.439 6 F N -2.575 117.445 119.950 0.116 0.000 2.686 6 F HA 0.599 5.126 4.527 0.000 0.000 0.311 6 F C -1.122 174.749 175.800 0.117 0.000 1.128 6 F CA -1.085 56.970 58.000 0.093 0.000 0.946 6 F CB 1.199 40.240 39.000 0.069 0.000 1.336 6 F HN 0.198 nan 8.300 nan 0.000 0.457 7 T N 1.119 115.810 114.554 0.228 0.000 2.823 7 T HA 0.218 4.569 4.350 0.001 0.000 0.279 7 T C -1.195 173.635 174.700 0.215 0.000 0.998 7 T CA -0.534 61.630 62.100 0.106 0.000 0.994 7 T CB 1.360 70.271 68.868 0.072 0.000 0.960 7 T HN 0.720 nan 8.240 nan 0.000 0.448 8 D N 3.718 124.213 120.400 0.158 0.000 2.383 8 D HA 0.083 4.723 4.640 0.001 0.000 0.252 8 D C -1.285 175.049 176.300 0.056 0.000 1.166 8 D CA -1.936 52.166 54.000 0.170 0.000 0.879 8 D CB 1.578 42.469 40.800 0.153 0.000 1.164 8 D HN 0.146 nan 8.370 nan 0.000 0.462 9 P HA -0.138 nan 4.420 nan 0.000 0.215 9 P C 1.269 178.558 177.300 -0.019 0.000 1.157 9 P CA 1.293 64.398 63.100 0.007 0.000 0.868 9 P CB 0.136 31.828 31.700 -0.013 0.000 0.788 10 T N 0.011 114.537 114.554 -0.047 0.000 2.639 10 T HA -0.111 4.240 4.350 0.001 0.000 0.261 10 T C 1.953 176.608 174.700 -0.076 0.000 1.053 10 T CA 2.588 64.650 62.100 -0.063 0.000 1.158 10 T CB -1.522 67.294 68.868 -0.085 0.000 0.863 10 T HN 0.322 nan 8.240 nan 0.000 0.413 11 T N -0.779 113.687 114.554 -0.147 0.000 3.055 11 T HA 0.283 4.633 4.350 0.001 0.000 0.265 11 T C 1.951 176.627 174.700 -0.040 0.000 1.111 11 T CA 1.003 62.976 62.100 -0.212 0.000 1.118 11 T CB -0.634 67.824 68.868 -0.683 0.000 0.909 11 T HN 0.677 nan 8.240 nan 0.000 0.501 12 G N 1.061 109.849 108.800 -0.019 0.000 2.168 12 G HA2 -0.233 3.728 3.960 0.001 0.000 0.263 12 G HA3 -0.233 3.728 3.960 0.001 0.000 0.263 12 G C -0.059 174.872 174.900 0.051 0.000 0.977 12 G CA 0.040 45.163 45.100 0.038 0.000 0.659 12 G HN 0.513 nan 8.290 nan 0.000 0.533 13 F N 0.921 120.620 119.950 -0.419 0.000 2.553 13 F HA 0.379 4.906 4.527 0.000 0.000 0.356 13 F C 1.220 176.561 175.800 -0.765 0.000 1.142 13 F CA -0.538 56.902 58.000 -0.933 0.000 1.322 13 F CB 0.458 38.579 39.000 -1.464 0.000 1.126 13 F HN 0.178 nan 8.300 nan 0.000 0.599 14 Q N 2.357 121.845 119.800 -0.520 0.000 2.340 14 Q HA 0.467 4.807 4.340 0.001 0.000 0.259 14 Q C -1.292 174.401 176.000 -0.512 0.000 0.964 14 Q CA -0.238 55.358 55.803 -0.346 0.000 0.900 14 Q CB 1.189 29.876 28.738 -0.084 0.000 1.228 14 Q HN 0.395 nan 8.270 nan 0.000 0.449 15 F N -0.206 119.479 119.950 -0.441 0.000 2.618 15 F HA 0.517 5.044 4.527 0.001 0.000 0.332 15 F C 0.258 175.806 175.800 -0.420 0.000 1.061 15 F CA -0.787 56.930 58.000 -0.472 0.000 0.974 15 F CB 2.163 40.682 39.000 -0.801 0.000 1.310 15 F HN 0.178 nan 8.300 nan 0.000 0.491 16 T N 0.678 115.340 114.554 0.180 0.000 2.807 16 T HA 0.742 5.092 4.350 0.001 0.000 0.279 16 T C -0.003 174.993 174.700 0.493 0.000 0.993 16 T CA -0.461 61.807 62.100 0.281 0.000 0.970 16 T CB 1.391 70.436 68.868 0.296 0.000 0.950 16 T HN 0.994 nan 8.240 nan 0.000 0.441 17 G N 2.097 111.226 108.800 0.549 0.000 2.441 17 G HA2 0.572 4.532 3.960 0.001 0.000 0.225 17 G HA3 0.572 4.532 3.960 0.001 0.000 0.225 17 G C -1.868 173.071 174.900 0.066 0.000 1.200 17 G CA -0.305 45.048 45.100 0.421 0.000 0.947 17 G HN 0.975 nan 8.290 nan 0.000 0.484 18 I N -3.030 117.414 120.570 -0.210 0.000 3.181 18 I HA 0.817 4.987 4.170 0.001 0.000 0.311 18 I C -0.982 174.953 176.117 -0.304 0.000 1.287 18 I CA -0.992 60.113 61.300 -0.325 0.000 0.958 18 I CB 2.131 39.839 38.000 -0.487 0.000 1.294 18 I HN 0.423 nan 8.210 nan 0.000 0.467 19 T N 1.522 115.904 114.554 -0.288 0.000 2.786 19 T HA 0.308 4.659 4.350 0.001 0.000 0.283 19 T C -0.994 173.587 174.700 -0.198 0.000 0.992 19 T CA -0.082 61.855 62.100 -0.271 0.000 0.954 19 T CB 0.915 69.604 68.868 -0.298 0.000 0.934 19 T HN 0.790 nan 8.240 nan 0.000 0.440 20 D N 4.834 125.105 120.400 -0.215 0.000 2.339 20 D HA 0.161 4.801 4.640 0.001 0.000 0.256 20 D C -1.045 175.127 176.300 -0.212 0.000 1.214 20 D CA -2.007 51.865 54.000 -0.213 0.000 0.877 20 D CB 1.166 41.680 40.800 -0.476 0.000 1.111 20 D HN 0.119 nan 8.370 nan 0.000 0.478 21 P HA -0.123 nan 4.420 nan 0.000 0.223 21 P C 1.328 178.492 177.300 -0.226 0.000 1.151 21 P CA 0.308 63.308 63.100 -0.166 0.000 0.787 21 P CB 0.340 31.972 31.700 -0.114 0.000 0.788 22 V N 0.536 120.272 119.914 -0.298 0.000 2.323 22 V HA -0.156 3.964 4.120 0.001 0.000 0.244 22 V C 2.311 177.978 176.094 -0.712 0.000 1.041 22 V CA 1.759 63.758 62.300 -0.501 0.000 1.025 22 V CB -1.347 30.111 31.823 -0.607 0.000 0.656 22 V HN 0.247 nan 8.190 nan 0.000 0.451 23 H N -1.275 117.550 119.070 -0.408 0.000 2.652 23 H HA 0.182 4.738 4.556 0.001 0.000 0.274 23 H C 0.151 175.258 175.328 -0.368 0.000 1.021 23 H CA 0.181 55.908 56.048 -0.535 0.000 1.187 23 H CB 0.299 29.416 29.762 -1.075 0.000 1.505 23 H HN 0.391 nan 8.280 nan 0.000 0.530 24 D N 1.220 121.470 120.400 -0.250 0.000 2.689 24 D HA -0.136 4.505 4.640 0.001 0.000 0.237 24 D C -0.303 175.849 176.300 -0.246 0.000 1.148 24 D CA 0.322 54.193 54.000 -0.216 0.000 0.656 24 D CB -1.360 39.349 40.800 -0.152 0.000 1.050 24 D HN 0.109 nan 8.370 nan 0.000 0.426 25 V N 0.820 120.535 119.914 -0.332 0.000 2.407 25 V HA 0.276 4.397 4.120 0.001 0.000 0.278 25 V C 0.943 176.696 176.094 -0.568 0.000 1.037 25 V CA -0.201 61.807 62.300 -0.487 0.000 0.900 25 V CB 2.009 33.487 31.823 -0.576 0.000 0.983 25 V HN 0.037 nan 8.190 nan 0.000 0.459 26 T N 5.234 119.438 114.554 -0.584 0.000 2.799 26 T HA 0.580 4.930 4.350 0.001 0.000 0.286 26 T C -0.926 173.413 174.700 -0.601 0.000 0.973 26 T CA 0.002 61.796 62.100 -0.510 0.000 1.035 26 T CB 0.392 68.991 68.868 -0.449 0.000 0.932 26 T HN 0.454 nan 8.240 nan 0.000 0.469 27 Y N 0.991 121.157 120.300 -0.225 0.000 2.328 27 Y HA 0.623 5.174 4.550 0.001 0.000 0.336 27 Y C 0.621 176.449 175.900 -0.120 0.000 0.960 27 Y CA -1.014 57.013 58.100 -0.123 0.000 1.134 27 Y CB 1.893 40.451 38.460 0.162 0.000 1.166 27 Y HN 0.816 nan 8.280 nan 0.000 0.464 28 G N 2.531 111.108 108.800 -0.372 0.000 2.571 28 G HA2 0.730 4.691 3.960 0.001 0.000 0.304 28 G HA3 0.730 4.691 3.960 0.001 0.000 0.304 28 G C -1.881 172.539 174.900 -0.800 0.000 1.314 28 G CA -0.692 44.193 45.100 -0.358 0.000 0.975 28 G HN 0.334 nan 8.290 nan 0.000 0.485 29 F N 0.361 120.451 119.950 0.235 0.000 2.565 29 F HA 0.709 5.237 4.527 0.001 0.000 0.313 29 F C -0.096 175.932 175.800 0.380 0.000 1.091 29 F CA -1.066 57.098 58.000 0.274 0.000 0.915 29 F CB 2.689 41.856 39.000 0.278 0.000 1.208 29 F HN 0.428 nan 8.300 nan 0.000 0.453 30 V N 3.607 123.750 119.914 0.383 0.000 2.971 30 V HA 0.678 4.799 4.120 0.001 0.000 0.309 30 V C -1.781 174.418 176.094 0.174 0.000 1.130 30 V CA -0.799 61.709 62.300 0.347 0.000 0.964 30 V CB 2.059 34.037 31.823 0.258 0.000 1.029 30 V HN 0.585 nan 8.190 nan 0.000 0.427 31 F N 5.274 125.323 119.950 0.165 0.000 2.561 31 F HA 0.761 5.288 4.527 0.000 0.000 0.321 31 F C -2.124 173.544 175.800 -0.220 0.000 1.065 31 F CA -2.397 55.574 58.000 -0.048 0.000 0.934 31 F CB 1.894 40.687 39.000 -0.345 0.000 1.215 31 F HN 0.334 nan 8.300 nan 0.000 0.471 32 P HA 0.117 nan 4.420 nan 0.000 0.271 32 P C -2.642 174.673 177.300 0.026 0.000 1.233 32 P CA -1.101 61.679 63.100 -0.533 0.000 0.789 32 P CB -0.254 31.090 31.700 -0.593 0.000 0.951 33 P HA 0.019 nan 4.420 nan 0.000 0.264 33 P C -0.000 177.272 177.300 -0.046 0.000 1.183 33 P CA 0.429 63.540 63.100 0.019 0.000 0.763 33 P CB 0.142 31.831 31.700 -0.018 0.000 0.807 34 L N 2.132 123.230 121.223 -0.208 0.000 2.540 34 L HA 0.122 4.463 4.340 0.001 0.000 0.276 34 L C 0.854 177.627 176.870 -0.161 0.000 1.212 34 L CA 0.139 54.775 54.840 -0.340 0.000 0.893 34 L CB 0.070 41.858 42.059 -0.451 0.000 1.138 34 L HN 0.422 nan 8.230 nan 0.000 0.491 35 A N 2.329 125.075 122.820 -0.124 0.000 2.295 35 A HA 0.581 4.902 4.320 0.001 0.000 0.318 35 A C 0.652 178.189 177.584 -0.078 0.000 1.134 35 A CA 0.073 52.062 52.037 -0.079 0.000 0.827 35 A CB 1.103 20.071 19.000 -0.054 0.000 1.136 35 A HN 0.838 nan 8.150 nan 0.000 0.493 36 T N -2.877 111.642 114.554 -0.059 0.000 2.987 36 T HA 0.080 4.430 4.350 0.001 0.000 0.248 36 T C 1.384 176.062 174.700 -0.038 0.000 0.997 36 T CA 1.061 63.131 62.100 -0.051 0.000 1.013 36 T CB 0.007 68.847 68.868 -0.046 0.000 1.077 36 T HN 0.354 nan 8.240 nan 0.000 0.483 37 S N 0.837 116.517 115.700 -0.033 0.000 2.575 37 S HA 0.516 4.987 4.470 0.001 0.000 0.215 37 S C 0.898 175.484 174.600 -0.023 0.000 0.966 37 S CA 0.020 58.205 58.200 -0.025 0.000 0.911 37 S CB 0.104 63.292 63.200 -0.021 0.000 0.780 37 S HN 0.857 nan 8.310 nan 0.000 0.514 38 G N 0.227 109.011 108.800 -0.026 0.000 2.658 38 G HA2 0.691 4.651 3.960 0.001 0.000 0.292 38 G HA3 0.691 4.651 3.960 0.001 0.000 0.292 38 G C -0.733 174.152 174.900 -0.025 0.000 1.320 38 G CA -0.554 44.533 45.100 -0.021 0.000 0.933 38 G HN 0.298 nan 8.290 nan 0.000 0.476 39 A N 0.238 123.046 122.820 -0.020 0.000 2.466 39 A HA 0.500 4.820 4.320 0.001 0.000 0.238 39 A C 0.574 178.145 177.584 -0.021 0.000 1.074 39 A CA -0.151 51.873 52.037 -0.022 0.000 0.774 39 A CB 0.181 19.171 19.000 -0.016 0.000 1.015 39 A HN 0.545 nan 8.150 nan 0.000 0.498 40 Q N 0.844 120.629 119.800 -0.025 0.000 2.421 40 Q HA 0.173 4.513 4.340 0.001 0.000 0.255 40 Q C 0.766 176.772 176.000 0.010 0.000 1.013 40 Q CA 0.135 55.929 55.803 -0.014 0.000 0.895 40 Q CB 0.593 29.321 28.738 -0.016 0.000 1.271 40 Q HN 0.807 nan 8.270 nan 0.000 0.460 41 S N 0.266 115.980 115.700 0.024 0.000 2.576 41 S HA 0.034 4.504 4.470 0.001 0.000 0.272 41 S C 0.809 175.456 174.600 0.078 0.000 1.352 41 S CA 0.351 58.573 58.200 0.038 0.000 1.021 41 S CB 0.334 63.539 63.200 0.009 0.000 0.887 41 S HN 0.668 nan 8.310 nan 0.000 0.542 42 T N 0.099 114.706 114.554 0.087 0.000 3.134 42 T HA 0.272 4.623 4.350 0.001 0.000 0.260 42 T C 0.294 175.102 174.700 0.180 0.000 1.027 42 T CA -0.235 61.942 62.100 0.127 0.000 0.913 42 T CB -0.439 68.493 68.868 0.106 0.000 1.046 42 T HN 0.797 nan 8.240 nan 0.000 0.553 43 E N 0.976 121.267 120.200 0.151 0.000 2.264 43 E HA 0.682 5.032 4.350 0.001 0.000 0.260 43 E C -0.755 175.955 176.600 0.183 0.000 0.961 43 E CA -1.298 55.175 56.400 0.122 0.000 0.834 43 E CB 1.449 31.206 29.700 0.094 0.000 1.230 43 E HN 0.363 nan 8.360 nan 0.000 0.412 44 F N -1.364 118.625 119.950 0.066 0.000 2.779 44 F HA 0.640 5.168 4.527 0.000 0.000 0.316 44 F C -1.651 174.180 175.800 0.052 0.000 1.164 44 F CA -1.354 56.584 58.000 -0.105 0.000 0.924 44 F CB 0.926 39.469 39.000 -0.762 0.000 1.348 44 F HN 0.333 nan 8.300 nan 0.000 0.467 45 I N 0.965 121.682 120.570 0.245 0.000 2.474 45 I HA 0.759 4.929 4.170 0.001 0.000 0.294 45 I C 0.073 176.129 176.117 -0.101 0.000 1.005 45 I CA -0.748 60.519 61.300 -0.056 0.000 1.113 45 I CB 1.977 39.947 38.000 -0.050 0.000 1.289 45 I HN 0.974 nan 8.210 nan 0.000 0.436 46 G N 3.796 112.048 108.800 -0.914 0.000 2.658 46 G HA2 0.755 4.716 3.960 0.001 0.000 0.292 46 G HA3 0.755 4.716 3.960 0.001 0.000 0.292 46 G C -1.703 172.440 174.900 -1.261 0.000 1.320 46 G CA -0.413 44.008 45.100 -1.131 0.000 0.933 46 G HN 0.656 nan 8.290 nan 0.000 0.476 47 E N -1.323 118.301 120.200 -0.959 0.000 2.356 47 E HA 0.622 4.973 4.350 0.001 0.000 0.275 47 E C -1.824 174.573 176.600 -0.338 0.000 0.904 47 E CA -0.926 55.102 56.400 -0.620 0.000 0.757 47 E CB 2.546 31.782 29.700 -0.773 0.000 1.232 47 E HN 0.317 nan 8.360 nan 0.000 0.442 48 V N 2.607 122.477 119.914 -0.074 0.000 2.444 48 V HA 0.340 4.461 4.120 0.001 0.000 0.294 48 V C -0.760 175.184 176.094 -0.250 0.000 1.022 48 V CA -0.783 61.427 62.300 -0.151 0.000 0.850 48 V CB 1.691 33.597 31.823 0.139 0.000 0.992 48 V HN 0.638 nan 8.190 nan 0.000 0.426 49 V N 4.336 124.008 119.914 -0.402 0.000 2.334 49 V HA 0.843 4.963 4.120 0.001 0.000 0.281 49 V C 0.292 176.110 176.094 -0.459 0.000 1.016 49 V CA -0.366 61.717 62.300 -0.362 0.000 0.832 49 V CB 1.304 32.951 31.823 -0.292 0.000 0.999 49 V HN 0.958 nan 8.190 nan 0.000 0.439 50 A N 7.023 129.484 122.820 -0.598 0.000 2.393 50 A HA 0.946 5.267 4.320 0.001 0.000 0.306 50 A C -3.006 174.300 177.584 -0.463 0.000 1.050 50 A CA -2.017 49.611 52.037 -0.681 0.000 0.724 50 A CB 1.888 20.117 19.000 -1.284 0.000 1.248 50 A HN 0.588 nan 8.150 nan 0.000 0.424 51 P HA 0.106 nan 4.420 nan 0.000 0.267 51 P C 1.152 178.349 177.300 -0.172 0.000 1.200 51 P CA -0.168 62.690 63.100 -0.403 0.000 0.772 51 P CB 0.330 31.863 31.700 -0.278 0.000 0.855 52 I N 0.184 120.702 120.570 -0.086 0.000 2.567 52 I HA -0.182 3.988 4.170 0.001 0.000 0.257 52 I C 1.649 177.857 176.117 0.152 0.000 1.184 52 I CA 1.540 62.934 61.300 0.157 0.000 1.451 52 I CB -0.931 37.132 38.000 0.104 0.000 1.089 52 I HN 0.171 nan 8.210 nan 0.000 0.441 53 A N 0.862 123.727 122.820 0.075 0.000 2.168 53 A HA 0.060 4.381 4.320 0.001 0.000 0.215 53 A C 1.447 179.104 177.584 0.121 0.000 1.152 53 A CA 0.540 52.633 52.037 0.093 0.000 0.716 53 A CB -0.631 18.423 19.000 0.089 0.000 0.794 53 A HN 0.496 nan 8.150 nan 0.000 0.465 54 S N 1.257 117.062 115.700 0.175 0.000 2.429 54 S HA 0.183 4.654 4.470 0.001 0.000 0.292 54 S C 0.829 175.506 174.600 0.128 0.000 1.183 54 S CA -0.412 57.832 58.200 0.072 0.000 1.088 54 S CB 0.882 64.195 63.200 0.187 0.000 1.018 54 S HN 0.308 nan 8.310 nan 0.000 0.511 55 K N 2.015 122.314 120.400 -0.169 0.000 2.262 55 K HA 0.099 4.419 4.320 0.001 0.000 0.200 55 K C 0.480 177.113 176.600 0.054 0.000 1.049 55 K CA 0.544 56.794 56.287 -0.060 0.000 0.979 55 K CB 0.251 32.665 32.500 -0.144 0.000 0.773 55 K HN 0.894 nan 8.250 nan 0.000 0.474 56 W N -0.299 120.913 121.300 -0.147 0.000 3.363 56 W HA 0.469 5.129 4.660 0.001 0.000 0.306 56 W C -1.598 174.939 176.519 0.030 0.000 1.253 56 W CA -0.907 56.421 57.345 -0.028 0.000 1.195 56 W CB 0.604 29.906 29.460 -0.263 0.000 1.366 56 W HN -0.399 nan 8.180 nan 0.000 0.551 57 I N 2.603 123.546 120.570 0.623 0.000 2.545 57 I HA 0.628 4.798 4.170 0.001 0.000 0.292 57 I C 0.352 176.901 176.117 0.721 0.000 1.040 57 I CA -0.503 61.129 61.300 0.554 0.000 1.068 57 I CB 1.484 39.804 38.000 0.533 0.000 1.251 57 I HN 0.668 nan 8.210 nan 0.000 0.424 58 G N 5.899 115.136 108.800 0.728 0.000 2.481 58 G HA2 0.811 4.772 3.960 0.001 0.000 0.315 58 G HA3 0.811 4.772 3.960 0.001 0.000 0.315 58 G C -1.149 174.077 174.900 0.544 0.000 1.231 58 G CA -0.458 45.010 45.100 0.613 0.000 0.968 58 G HN 0.425 nan 8.290 nan 0.000 0.482 59 I N 1.011 121.855 120.570 0.455 0.000 2.436 59 I HA 0.505 4.675 4.170 0.001 0.000 0.289 59 I C 0.236 176.503 176.117 0.250 0.000 1.010 59 I CA -0.872 60.684 61.300 0.427 0.000 1.098 59 I CB 2.294 40.652 38.000 0.596 0.000 1.266 59 I HN 0.545 nan 8.210 nan 0.000 0.434 60 A N 6.919 129.821 122.820 0.136 0.000 2.280 60 A HA 0.530 4.850 4.320 0.001 0.000 0.320 60 A C 0.701 178.300 177.584 0.024 0.000 1.366 60 A CA -0.432 51.611 52.037 0.010 0.000 0.938 60 A CB 0.361 19.322 19.000 -0.066 0.000 1.157 60 A HN 0.893 nan 8.150 nan 0.000 0.536 61 L N 2.371 123.622 121.223 0.046 0.000 2.376 61 L HA -0.019 4.321 4.340 0.001 0.000 0.219 61 L C 2.062 179.083 176.870 0.251 0.000 1.133 61 L CA 1.330 56.278 54.840 0.180 0.000 0.816 61 L CB 0.112 42.383 42.059 0.353 0.000 0.933 61 L HN 0.819 nan 8.230 nan 0.000 0.449 62 G N -1.845 107.072 108.800 0.194 0.000 3.393 62 G HA2 0.345 4.306 3.960 0.001 0.000 0.255 62 G HA3 0.345 4.306 3.960 0.001 0.000 0.255 62 G C 1.108 176.067 174.900 0.099 0.000 1.097 62 G CA 0.398 45.660 45.100 0.271 0.000 0.780 62 G HN 0.376 nan 8.290 nan 0.000 0.540 63 G N -1.444 107.378 108.800 0.036 0.000 2.141 63 G HA2 0.221 4.181 3.960 0.001 0.000 0.242 63 G HA3 0.221 4.181 3.960 0.001 0.000 0.242 63 G C 0.274 175.243 174.900 0.115 0.000 0.982 63 G CA 0.360 45.495 45.100 0.058 0.000 0.662 63 G HN 1.589 nan 8.290 nan 0.000 0.527 64 A N -1.261 121.566 122.820 0.012 0.000 2.566 64 A HA 0.854 5.174 4.320 0.001 0.000 0.292 64 A C 0.726 178.231 177.584 -0.133 0.000 1.112 64 A CA 0.438 52.470 52.037 -0.009 0.000 0.707 64 A CB 0.993 19.976 19.000 -0.029 0.000 1.302 64 A HN 0.770 nan 8.150 nan 0.000 0.409 65 M N 0.499 120.008 119.600 -0.152 0.000 2.200 65 M HA 0.005 4.486 4.480 0.001 0.000 0.265 65 M C -0.133 175.957 176.300 -0.349 0.000 1.066 65 M CA 1.226 56.401 55.300 -0.209 0.000 1.127 65 M CB -0.084 32.436 32.600 -0.133 0.000 1.379 65 M HN 0.712 nan 8.290 nan 0.000 0.420 66 N N 1.617 120.069 118.700 -0.412 0.000 2.456 66 N HA 0.163 4.903 4.740 0.001 0.000 0.296 66 N C -0.662 174.559 175.510 -0.482 0.000 1.102 66 N CA -0.231 52.540 53.050 -0.465 0.000 0.924 66 N CB 1.067 39.283 38.487 -0.452 0.000 1.186 66 N HN 0.193 nan 8.380 nan 0.000 0.492 67 N N 1.123 119.414 118.700 -0.682 0.000 2.740 67 N HA -0.161 4.580 4.740 0.001 0.000 0.248 67 N C -1.249 173.723 175.510 -0.898 0.000 1.062 67 N CA 1.161 53.852 53.050 -0.598 0.000 0.704 67 N CB -1.030 37.457 38.487 0.001 0.000 0.968 67 N HN 0.775 nan 8.380 nan 0.000 0.547 68 D N -1.764 117.674 120.400 -1.604 0.000 2.599 68 D HA 0.300 4.940 4.640 0.001 0.000 0.252 68 D C -0.313 174.955 176.300 -1.720 0.000 1.232 68 D CA -0.802 52.270 54.000 -1.547 0.000 0.819 68 D CB 0.544 40.911 40.800 -0.722 0.000 1.401 68 D HN -0.044 nan 8.370 nan 0.000 0.429 69 L N 0.326 120.426 121.223 -1.871 0.000 2.462 69 L HA 0.308 4.648 4.340 0.001 0.000 0.272 69 L C -0.782 175.777 176.870 -0.519 0.000 1.166 69 L CA 0.204 54.415 54.840 -1.048 0.000 0.880 69 L CB -0.181 41.175 42.059 -1.173 0.000 1.142 69 L HN 0.359 nan 8.230 nan 0.000 0.473 70 L N 6.268 127.322 121.223 -0.281 0.000 2.329 70 L HA 0.521 4.862 4.340 0.001 0.000 0.279 70 L C -0.663 176.234 176.870 0.044 0.000 1.014 70 L CA -0.734 54.062 54.840 -0.075 0.000 0.814 70 L CB 1.461 43.495 42.059 -0.042 0.000 1.257 70 L HN 0.485 nan 8.230 nan 0.000 0.424 71 L N 3.460 124.774 121.223 0.151 0.000 2.317 71 L HA 0.710 5.050 4.340 0.001 0.000 0.281 71 L C -0.672 176.332 176.870 0.222 0.000 1.024 71 L CA -0.868 54.087 54.840 0.191 0.000 0.810 71 L CB 1.991 44.199 42.059 0.248 0.000 1.240 71 L HN 0.276 nan 8.230 nan 0.000 0.427 72 V N 1.733 121.724 119.914 0.130 0.000 2.638 72 V HA 0.881 5.001 4.120 0.001 0.000 0.306 72 V C -0.290 175.719 176.094 -0.141 0.000 1.052 72 V CA -0.464 61.904 62.300 0.114 0.000 0.885 72 V CB 1.751 33.648 31.823 0.124 0.000 0.999 72 V HN 0.915 nan 8.190 nan 0.000 0.424 73 A N 3.946 126.708 122.820 -0.097 0.000 2.539 73 A HA 1.037 5.357 4.320 0.001 0.000 0.296 73 A C -1.737 175.703 177.584 -0.240 0.000 1.073 73 A CA -0.634 51.054 52.037 -0.582 0.000 0.700 73 A CB 1.812 20.154 19.000 -1.096 0.000 1.296 73 A HN 1.434 nan 8.150 nan 0.000 0.405 74 W N -0.605 120.311 121.300 -0.641 0.000 3.074 74 W HA 0.764 5.424 4.660 0.001 0.000 0.332 74 W C -0.344 175.557 176.519 -1.030 0.000 1.253 74 W CA -0.613 56.260 57.345 -0.787 0.000 1.180 74 W CB 1.096 30.329 29.460 -0.378 0.000 1.445 74 W HN 1.113 nan 8.180 nan 0.000 0.573 75 A N 2.311 124.550 122.820 -0.969 0.000 2.328 75 A HA 0.510 4.831 4.320 0.001 0.000 0.284 75 A C -0.819 176.646 177.584 -0.199 0.000 1.160 75 A CA -0.533 51.080 52.037 -0.708 0.000 0.818 75 A CB 0.492 19.019 19.000 -0.788 0.000 1.087 75 A HN 0.641 nan 8.150 nan 0.000 0.504 76 N N 1.832 120.451 118.700 -0.135 0.000 2.696 76 N HA 0.488 5.228 4.740 0.001 0.000 0.246 76 N C 0.673 176.158 175.510 -0.043 0.000 1.057 76 N CA 0.958 54.002 53.050 -0.011 0.000 0.867 76 N CB 0.591 39.118 38.487 0.066 0.000 1.141 76 N HN 1.329 nan 8.380 nan 0.000 0.517 77 G N 3.528 112.307 108.800 -0.034 0.000 2.565 77 G HA2 -0.394 3.567 3.960 0.001 0.000 0.295 77 G HA3 -0.394 3.567 3.960 0.001 0.000 0.295 77 G C 0.532 175.416 174.900 -0.027 0.000 1.165 77 G CA 0.472 45.559 45.100 -0.022 0.000 0.977 77 G HN 0.759 nan 8.290 nan 0.000 0.546 78 N N 2.134 120.822 118.700 -0.021 0.000 2.270 78 N HA 0.103 4.843 4.740 0.001 0.000 0.198 78 N C 0.638 176.132 175.510 -0.026 0.000 1.117 78 N CA 1.111 54.154 53.050 -0.011 0.000 0.845 78 N CB 0.226 38.714 38.487 0.001 0.000 0.980 78 N HN 0.974 nan 8.380 nan 0.000 0.486 79 Q N -0.166 119.595 119.800 -0.065 0.000 2.433 79 Q HA 0.542 4.883 4.340 0.001 0.000 0.279 79 Q C -0.865 175.017 176.000 -0.198 0.000 1.105 79 Q CA -0.998 54.749 55.803 -0.094 0.000 0.815 79 Q CB 1.844 30.531 28.738 -0.086 0.000 1.403 79 Q HN -0.132 nan 8.270 nan 0.000 0.435 80 I N 1.919 122.345 120.570 -0.239 0.000 2.365 80 I HA 0.278 4.449 4.170 0.001 0.000 0.291 80 I C -0.321 175.454 176.117 -0.569 0.000 1.004 80 I CA -0.777 60.235 61.300 -0.481 0.000 1.311 80 I CB 1.301 38.997 38.000 -0.507 0.000 1.401 80 I HN 0.485 nan 8.210 nan 0.000 0.491 81 V N 6.230 125.632 119.914 -0.853 0.000 2.427 81 V HA 0.598 4.718 4.120 0.001 0.000 0.286 81 V C 0.235 175.578 176.094 -1.253 0.000 1.034 81 V CA -0.292 61.425 62.300 -0.971 0.000 0.893 81 V CB 1.581 32.753 31.823 -1.085 0.000 0.982 81 V HN 0.971 nan 8.190 nan 0.000 0.452 82 S N 3.107 118.298 115.700 -0.850 0.000 2.607 82 S HA 0.953 5.423 4.470 0.001 0.000 0.273 82 S C -0.706 173.657 174.600 -0.394 0.000 1.148 82 S CA -0.375 57.369 58.200 -0.759 0.000 0.833 82 S CB 2.375 65.112 63.200 -0.772 0.000 1.130 82 S HN 1.210 nan 8.310 nan 0.000 0.470 83 S N -0.105 115.452 115.700 -0.238 0.000 2.565 83 S HA 0.739 5.209 4.470 0.001 0.000 0.269 83 S C -0.749 173.871 174.600 0.033 0.000 1.153 83 S CA -0.617 57.545 58.200 -0.064 0.000 0.835 83 S CB 0.949 64.127 63.200 -0.037 0.000 1.122 83 S HN 1.516 nan 8.310 nan 0.000 0.462 84 T N 0.476 115.083 114.554 0.088 0.000 2.799 84 T HA 0.782 5.132 4.350 0.001 0.000 0.286 84 T C -0.287 174.513 174.700 0.167 0.000 0.973 84 T CA -0.845 61.325 62.100 0.117 0.000 1.035 84 T CB 0.628 69.585 68.868 0.149 0.000 0.932 84 T HN 0.754 nan 8.240 nan 0.000 0.469 85 R N 1.563 122.149 120.500 0.143 0.000 2.869 85 R HA 0.570 4.910 4.340 0.001 0.000 0.263 85 R C -1.532 174.908 176.300 0.233 0.000 1.066 85 R CA -0.968 55.245 56.100 0.189 0.000 0.960 85 R CB 2.186 32.566 30.300 0.134 0.000 1.221 85 R HN 0.760 nan 8.270 nan 0.000 0.474 86 W N -0.112 121.195 121.300 0.012 0.000 3.296 86 W HA 0.634 5.295 4.660 0.001 0.000 0.314 86 W C -2.032 174.469 176.519 -0.031 0.000 1.238 86 W CA -0.315 57.018 57.345 -0.021 0.000 1.193 86 W CB 2.351 31.854 29.460 0.071 0.000 1.383 86 W HN 0.701 nan 8.180 nan 0.000 0.545 87 A N 2.295 124.985 122.820 -0.216 0.000 2.435 87 A HA 0.843 5.163 4.320 0.001 0.000 0.304 87 A C -0.702 176.815 177.584 -0.111 0.000 1.064 87 A CA -0.462 51.519 52.037 -0.092 0.000 0.727 87 A CB 1.713 20.625 19.000 -0.146 0.000 1.284 87 A HN 0.422 nan 8.150 nan 0.000 0.415 88 T N -1.281 113.274 114.554 0.002 0.000 2.885 88 T HA 0.612 4.962 4.350 0.001 0.000 0.285 88 T C 0.798 175.450 174.700 -0.080 0.000 1.019 88 T CA -0.024 62.062 62.100 -0.023 0.000 1.010 88 T CB 1.401 70.314 68.868 0.076 0.000 1.022 88 T HN 2.398 nan 8.240 nan 0.000 0.466 89 G N 1.017 109.737 108.800 -0.133 0.000 2.390 89 G HA2 -0.298 3.662 3.960 0.001 0.000 0.299 89 G HA3 -0.298 3.662 3.960 0.001 0.000 0.299 89 G C 0.155 175.057 174.900 0.003 0.000 1.002 89 G CA 0.386 45.441 45.100 -0.075 0.000 0.979 89 G HN 1.270 nan 8.290 nan 0.000 0.513 90 Y N -4.666 115.626 120.300 -0.013 0.000 3.234 90 Y HA -0.214 4.336 4.550 0.001 0.000 0.207 90 Y C 1.258 177.149 175.900 -0.015 0.000 1.316 90 Y CA 1.311 59.404 58.100 -0.012 0.000 1.309 90 Y CB -2.172 36.284 38.460 -0.007 0.000 1.408 90 Y HN 1.356 nan 8.280 nan 0.000 0.544 91 V N -3.332 116.622 119.914 0.066 0.000 3.155 91 V HA 0.698 4.818 4.120 0.001 0.000 0.313 91 V C 0.483 176.560 176.094 -0.029 0.000 1.162 91 V CA -1.648 60.665 62.300 0.021 0.000 1.048 91 V CB 1.826 33.653 31.823 0.006 0.000 1.092 91 V HN 0.052 nan 8.190 nan 0.000 0.447 92 Q N 2.042 121.788 119.800 -0.090 0.000 3.113 92 Q HA 0.060 4.400 4.340 0.001 0.000 0.355 92 Q C -2.395 173.511 176.000 -0.157 0.000 1.078 92 Q CA 0.255 55.936 55.803 -0.203 0.000 1.197 92 Q CB -0.529 28.056 28.738 -0.254 0.000 0.954 92 Q HN 0.689 nan 8.270 nan 0.000 0.415 93 P HA 0.096 nan 4.420 nan 0.000 0.268 93 P C -0.992 176.272 177.300 -0.061 0.000 1.205 93 P CA -0.112 62.959 63.100 -0.049 0.000 0.771 93 P CB 1.037 32.741 31.700 0.007 0.000 0.858 94 T N -1.304 113.265 114.554 0.026 0.000 2.910 94 T HA 0.727 5.078 4.350 0.001 0.000 0.287 94 T C -0.153 174.604 174.700 0.096 0.000 1.050 94 T CA -1.130 60.985 62.100 0.025 0.000 1.011 94 T CB 0.881 69.757 68.868 0.013 0.000 1.195 94 T HN 0.345 nan 8.240 nan 0.000 0.540 95 A N 0.852 123.716 122.820 0.073 0.000 2.584 95 A HA 0.282 4.602 4.320 0.001 0.000 0.239 95 A C -0.155 177.519 177.584 0.150 0.000 1.043 95 A CA -0.152 51.946 52.037 0.102 0.000 0.756 95 A CB -0.907 18.123 19.000 0.050 0.000 0.963 95 A HN 0.826 nan 8.150 nan 0.000 0.511 96 Y N 2.850 123.188 120.300 0.063 0.000 2.511 96 Y HA 0.246 4.797 4.550 0.001 0.000 0.332 96 Y C 1.646 177.531 175.900 -0.025 0.000 1.177 96 Y CA 0.741 58.872 58.100 0.051 0.000 1.422 96 Y CB 0.746 39.264 38.460 0.096 0.000 1.271 96 Y HN 0.744 nan 8.280 nan 0.000 0.550 97 T N 1.489 115.679 114.554 -0.607 0.000 3.086 97 T HA 0.362 4.713 4.350 0.001 0.000 0.250 97 T C 0.837 175.099 174.700 -0.730 0.000 1.074 97 T CA 0.169 61.954 62.100 -0.524 0.000 0.988 97 T CB -0.352 68.291 68.868 -0.374 0.000 0.988 97 T HN 0.716 nan 8.240 nan 0.000 0.530 98 G N 0.835 108.713 108.800 -1.536 0.000 2.532 98 G HA2 0.499 4.459 3.960 0.001 0.000 0.291 98 G HA3 0.499 4.459 3.960 0.001 0.000 0.291 98 G C -0.752 173.906 174.900 -0.402 0.000 1.349 98 G CA -0.676 43.868 45.100 -0.927 0.000 1.038 98 G HN 0.244 nan 8.290 nan 0.000 0.518 99 T N 0.567 115.115 114.554 -0.010 0.000 2.728 99 T HA 0.588 4.939 4.350 0.001 0.000 0.296 99 T C -0.038 174.844 174.700 0.304 0.000 0.940 99 T CA 0.278 62.452 62.100 0.123 0.000 1.013 99 T CB 0.887 69.809 68.868 0.089 0.000 0.912 99 T HN 1.008 nan 8.240 nan 0.000 0.484 100 A N 3.060 126.057 122.820 0.295 0.000 2.491 100 A HA 0.634 4.954 4.320 0.001 0.000 0.293 100 A C -0.257 177.443 177.584 0.192 0.000 1.047 100 A CA -0.843 51.368 52.037 0.289 0.000 0.735 100 A CB 1.355 20.574 19.000 0.366 0.000 1.281 100 A HN 0.562 nan 8.150 nan 0.000 0.398 101 T N 3.231 117.869 114.554 0.140 0.000 2.809 101 T HA 0.494 4.844 4.350 0.001 0.000 0.296 101 T C -0.430 174.329 174.700 0.099 0.000 1.015 101 T CA -0.101 62.063 62.100 0.108 0.000 0.954 101 T CB 0.392 69.313 68.868 0.089 0.000 0.950 101 T HN 0.484 nan 8.240 nan 0.000 0.450 102 L N 3.859 125.148 121.223 0.110 0.000 2.260 102 L HA 0.408 4.748 4.340 0.001 0.000 0.289 102 L C 0.158 177.117 176.870 0.149 0.000 1.057 102 L CA -0.347 54.574 54.840 0.136 0.000 0.811 102 L CB 0.907 43.064 42.059 0.163 0.000 1.184 102 L HN 0.603 nan 8.230 nan 0.000 0.429 103 T N 1.178 115.825 114.554 0.156 0.000 2.791 103 T HA 0.213 4.563 4.350 0.001 0.000 0.288 103 T C 0.113 174.932 174.700 0.199 0.000 0.999 103 T CA -0.491 61.697 62.100 0.147 0.000 0.952 103 T CB 1.200 70.126 68.868 0.096 0.000 0.938 103 T HN 0.399 nan 8.240 nan 0.000 0.444 104 T N 5.075 119.780 114.554 0.251 0.000 2.853 104 T HA 0.269 4.619 4.350 0.001 0.000 0.298 104 T C 0.578 175.381 174.700 0.172 0.000 0.978 104 T CA -0.181 62.106 62.100 0.312 0.000 1.152 104 T CB -0.018 69.066 68.868 0.360 0.000 0.914 104 T HN 0.317 nan 8.240 nan 0.000 0.539 105 L N 6.024 127.321 121.223 0.123 0.000 2.439 105 L HA 0.317 4.658 4.340 0.001 0.000 0.259 105 L C -1.023 175.891 176.870 0.073 0.000 1.129 105 L CA -2.286 52.601 54.840 0.078 0.000 0.803 105 L CB 0.841 42.932 42.059 0.053 0.000 1.161 105 L HN 0.399 nan 8.230 nan 0.000 0.462 106 P HA -0.030 nan 4.420 nan 0.000 0.236 106 P C 0.646 177.954 177.300 0.013 0.000 1.177 106 P CA 0.594 63.719 63.100 0.042 0.000 0.773 106 P CB 0.301 32.023 31.700 0.037 0.000 0.878 107 E N -0.530 119.654 120.200 -0.026 0.000 2.409 107 E HA -0.029 4.322 4.350 0.001 0.000 0.198 107 E C 0.406 176.977 176.600 -0.049 0.000 1.024 107 E CA 0.561 56.899 56.400 -0.104 0.000 0.861 107 E CB -1.088 28.436 29.700 -0.292 0.000 0.788 107 E HN 0.170 nan 8.360 nan 0.000 0.521 108 T N 1.548 116.121 114.554 0.031 0.000 2.908 108 T HA 0.150 4.500 4.350 0.001 0.000 0.301 108 T C -0.070 174.689 174.700 0.098 0.000 1.019 108 T CA 0.395 62.565 62.100 0.117 0.000 1.152 108 T CB 0.535 69.533 68.868 0.216 0.000 0.966 108 T HN 0.057 nan 8.240 nan 0.000 0.540 109 T N 2.761 117.386 114.554 0.120 0.000 2.933 109 T HA 0.654 5.005 4.350 0.001 0.000 0.305 109 T C -0.607 174.182 174.700 0.148 0.000 1.092 109 T CA -0.710 61.447 62.100 0.097 0.000 1.008 109 T CB 1.252 70.151 68.868 0.051 0.000 1.102 109 T HN 0.381 nan 8.240 nan 0.000 0.469 110 I N 3.592 124.236 120.570 0.123 0.000 2.418 110 I HA 0.465 4.635 4.170 0.001 0.000 0.287 110 I C -0.175 176.011 176.117 0.115 0.000 1.008 110 I CA -0.538 60.854 61.300 0.154 0.000 1.104 110 I CB 1.593 39.664 38.000 0.118 0.000 1.264 110 I HN 0.813 nan 8.210 nan 0.000 0.438 111 N N 2.500 121.279 118.700 0.132 0.000 3.369 111 N HA 0.345 5.086 4.740 0.001 0.000 0.362 111 N C 0.665 176.233 175.510 0.098 0.000 1.523 111 N CA -0.304 52.803 53.050 0.096 0.000 0.684 111 N CB 0.105 38.641 38.487 0.082 0.000 1.796 111 N HN 0.329 nan 8.380 nan 0.000 0.641 112 S N -2.190 113.556 115.700 0.077 0.000 2.436 112 S HA -0.078 4.392 4.470 0.001 0.000 0.228 112 S C 1.280 175.913 174.600 0.054 0.000 1.014 112 S CA 1.364 59.600 58.200 0.059 0.000 0.950 112 S CB -1.157 62.068 63.200 0.042 0.000 0.784 112 S HN 0.837 nan 8.310 nan 0.000 0.504 113 T N -2.340 112.260 114.554 0.078 0.000 3.001 113 T HA 0.371 4.721 4.350 0.001 0.000 0.251 113 T C 0.011 174.593 174.700 -0.197 0.000 1.040 113 T CA -0.192 61.894 62.100 -0.022 0.000 0.985 113 T CB -0.110 68.776 68.868 0.029 0.000 1.011 113 T HN 0.494 nan 8.240 nan 0.000 0.509 114 H N -0.094 118.999 119.070 0.039 0.000 3.012 114 H HA 0.555 5.111 4.556 0.001 0.000 0.367 114 H C -1.314 174.092 175.328 0.129 0.000 1.211 114 H CA -1.458 54.594 56.048 0.008 0.000 1.139 114 H CB 1.057 30.778 29.762 -0.070 0.000 1.838 114 H HN 0.361 nan 8.280 nan 0.000 0.550 115 W N 1.454 122.833 121.300 0.132 0.000 2.529 115 W HA 0.600 5.261 4.660 0.001 0.000 0.321 115 W C -1.177 175.401 176.519 0.099 0.000 1.047 115 W CA -1.044 56.356 57.345 0.092 0.000 1.216 115 W CB 1.226 30.721 29.460 0.058 0.000 1.357 115 W HN 0.469 nan 8.180 nan 0.000 0.489 116 K N 3.669 124.242 120.400 0.287 0.000 2.449 116 K HA 0.193 4.513 4.320 0.001 0.000 0.257 116 K C -1.561 175.243 176.600 0.340 0.000 0.989 116 K CA -0.467 55.920 56.287 0.166 0.000 0.916 116 K CB 1.060 33.578 32.500 0.031 0.000 1.136 116 K HN 0.489 nan 8.250 nan 0.000 0.439 117 W N 6.077 127.503 121.300 0.210 0.000 2.308 117 W HA 0.326 4.986 4.660 0.001 0.000 0.311 117 W C -1.333 175.317 176.519 0.217 0.000 1.088 117 W CA -0.719 56.786 57.345 0.267 0.000 1.309 117 W CB 0.697 30.404 29.460 0.413 0.000 1.229 117 W HN 0.146 nan 8.180 nan 0.000 0.427 118 V N 9.383 129.311 119.914 0.023 0.000 2.384 118 V HA 0.529 4.649 4.120 0.001 0.000 0.287 118 V C -0.352 175.590 176.094 -0.253 0.000 1.020 118 V CA -0.697 61.480 62.300 -0.205 0.000 0.850 118 V CB 0.238 31.982 31.823 -0.132 0.000 0.987 118 V HN 0.293 nan 8.190 nan 0.000 0.436 119 F N 2.030 121.677 119.950 -0.505 0.000 2.626 119 F HA 0.795 5.323 4.527 0.001 0.000 0.311 119 F C -0.649 174.997 175.800 -0.255 0.000 1.088 119 F CA -1.355 56.369 58.000 -0.460 0.000 0.949 119 F CB 1.749 40.195 39.000 -0.923 0.000 1.322 119 F HN 0.414 nan 8.300 nan 0.000 0.461 120 R N 1.534 122.042 120.500 0.012 0.000 2.460 120 R HA 0.682 5.022 4.340 0.001 0.000 0.303 120 R C -1.891 174.429 176.300 0.033 0.000 0.968 120 R CA -0.529 55.549 56.100 -0.038 0.000 0.889 120 R CB 1.560 31.857 30.300 -0.004 0.000 1.123 120 R HN 1.013 nan 8.270 nan 0.000 0.455 121 C N 4.905 124.105 119.300 -0.166 0.000 2.335 121 C HA 0.376 4.837 4.460 0.001 0.000 0.318 121 C C -0.650 174.242 174.990 -0.163 0.000 1.150 121 C CA -0.424 58.467 59.018 -0.213 0.000 1.466 121 C CB 0.817 28.195 27.740 -0.604 0.000 2.024 121 C HN 0.828 nan 8.230 nan 0.000 0.429 122 Q N 2.164 121.964 119.800 -0.001 0.000 2.241 122 Q HA 0.510 4.850 4.340 0.001 0.000 0.254 122 Q C 0.961 177.027 176.000 0.110 0.000 0.917 122 Q CA 0.462 56.297 55.803 0.054 0.000 0.919 122 Q CB 1.593 30.373 28.738 0.072 0.000 1.237 122 Q HN 1.085 nan 8.270 nan 0.000 0.434 123 G N 1.201 110.084 108.800 0.138 0.000 2.147 123 G HA2 -0.279 3.681 3.960 0.001 0.000 0.244 123 G HA3 -0.279 3.681 3.960 0.001 0.000 0.244 123 G C 0.419 175.487 174.900 0.280 0.000 1.005 123 G CA 0.178 45.393 45.100 0.193 0.000 0.713 123 G HN 0.728 nan 8.290 nan 0.000 0.515 124 C N 0.068 119.542 119.300 0.289 0.000 2.799 124 C HA 0.293 4.754 4.460 0.001 0.000 0.267 124 C C 2.684 178.051 174.990 0.628 0.000 1.257 124 C CA 1.344 60.638 59.018 0.461 0.000 1.702 124 C CB -0.698 27.269 27.740 0.378 0.000 1.934 124 C HN 0.847 nan 8.230 nan 0.000 0.594 125 T N -2.106 112.670 114.554 0.370 0.000 3.065 125 T HA 0.119 4.469 4.350 0.001 0.000 0.252 125 T C 0.235 174.762 174.700 -0.289 0.000 1.099 125 T CA 0.600 62.772 62.100 0.119 0.000 1.063 125 T CB 0.060 68.990 68.868 0.103 0.000 0.948 125 T HN 0.576 nan 8.240 nan 0.000 0.506 126 E N 0.502 120.594 120.200 -0.180 0.000 2.246 126 E HA 0.406 4.757 4.350 0.001 0.000 0.266 126 E C -1.202 175.407 176.600 0.015 0.000 0.880 126 E CA -0.976 55.258 56.400 -0.276 0.000 0.762 126 E CB 1.447 31.098 29.700 -0.081 0.000 1.180 126 E HN 0.304 nan 8.360 nan 0.000 0.416 127 W N 1.756 123.170 121.300 0.190 0.000 2.655 127 W HA 0.193 4.853 4.660 0.000 0.000 0.358 127 W C 1.150 177.781 176.519 0.187 0.000 1.100 127 W CA -1.010 56.497 57.345 0.271 0.000 1.195 127 W CB 0.220 29.914 29.460 0.389 0.000 1.403 127 W HN 0.525 nan 8.180 nan 0.000 0.589 128 N N 0.841 119.782 118.700 0.402 0.000 2.449 128 N HA -0.160 4.581 4.740 0.001 0.000 0.191 128 N C 0.271 175.808 175.510 0.046 0.000 1.161 128 N CA 0.438 53.560 53.050 0.121 0.000 0.863 128 N CB -0.695 37.763 38.487 -0.048 0.000 0.980 128 N HN 0.438 nan 8.380 nan 0.000 0.458 129 N N -0.510 118.267 118.700 0.127 0.000 2.280 129 N HA 0.115 4.855 4.740 0.001 0.000 0.192 129 N C 1.072 176.674 175.510 0.153 0.000 1.109 129 N CA 0.582 53.702 53.050 0.116 0.000 0.855 129 N CB -0.148 38.456 38.487 0.195 0.000 0.974 129 N HN 0.271 nan 8.380 nan 0.000 0.482 130 G N -1.171 107.723 108.800 0.155 0.000 2.175 130 G HA2 -0.181 3.779 3.960 0.001 0.000 0.244 130 G HA3 -0.181 3.779 3.960 0.001 0.000 0.244 130 G C 0.367 175.323 174.900 0.093 0.000 0.982 130 G CA 0.038 45.198 45.100 0.100 0.000 0.641 130 G HN 0.775 nan 8.290 nan 0.000 0.527 131 G N -0.834 108.087 108.800 0.202 0.000 2.555 131 G HA2 0.891 4.851 3.960 0.001 0.000 0.292 131 G HA3 0.891 4.851 3.960 0.001 0.000 0.292 131 G C 0.490 175.189 174.900 -0.336 0.000 1.271 131 G CA 0.506 45.684 45.100 0.129 0.000 1.004 131 G HN 1.702 nan 8.290 nan 0.000 0.497 132 G N -1.787 106.510 108.800 -0.838 0.000 2.327 132 G HA2 0.376 4.337 3.960 0.001 0.000 0.291 132 G HA3 0.376 4.337 3.960 0.001 0.000 0.291 132 G C -1.533 172.817 174.900 -0.917 0.000 1.290 132 G CA -0.882 43.296 45.100 -1.537 0.000 0.857 132 G HN 0.668 nan 8.290 nan 0.000 0.520 133 I N 0.735 120.913 120.570 -0.652 0.000 2.460 133 I HA 0.348 4.519 4.170 0.001 0.000 0.298 133 I C -0.919 174.993 176.117 -0.341 0.000 0.989 133 I CA -0.624 60.445 61.300 -0.385 0.000 1.173 133 I CB 2.016 39.787 38.000 -0.382 0.000 1.338 133 I HN 0.409 nan 8.210 nan 0.000 0.456 134 D N 5.253 125.497 120.400 -0.261 0.000 2.428 134 D HA 0.131 4.771 4.640 0.001 0.000 0.221 134 D C 0.785 176.923 176.300 -0.270 0.000 1.123 134 D CA -0.450 53.428 54.000 -0.203 0.000 0.869 134 D CB 1.505 42.246 40.800 -0.099 0.000 1.032 134 D HN 0.341 nan 8.370 nan 0.000 0.506 135 V N 2.061 121.777 119.914 -0.330 0.000 3.510 135 V HA 0.001 4.122 4.120 0.001 0.000 0.270 135 V C 1.388 177.457 176.094 -0.043 0.000 1.201 135 V CA 1.478 63.538 62.300 -0.401 0.000 1.166 135 V CB -1.126 30.479 31.823 -0.363 0.000 0.825 135 V HN 0.622 nan 8.190 nan 0.000 0.484 136 T N -2.287 112.244 114.554 -0.038 0.000 3.069 136 T HA 0.331 4.681 4.350 0.001 0.000 0.252 136 T C 0.833 175.548 174.700 0.026 0.000 1.053 136 T CA 0.483 62.579 62.100 -0.005 0.000 0.964 136 T CB -0.021 68.814 68.868 -0.055 0.000 1.005 136 T HN 0.833 nan 8.240 nan 0.000 0.532 137 S N 0.314 116.047 115.700 0.054 0.000 2.971 137 S HA 0.695 5.166 4.470 0.001 0.000 0.320 137 S C -1.350 173.312 174.600 0.103 0.000 1.111 137 S CA -0.945 57.289 58.200 0.057 0.000 0.870 137 S CB 1.199 64.414 63.200 0.025 0.000 1.331 137 S HN 0.148 nan 8.310 nan 0.000 0.635 138 Q N -0.159 119.669 119.800 0.047 0.000 2.241 138 Q HA 0.769 5.109 4.340 0.001 0.000 0.254 138 Q C 0.125 176.125 176.000 0.001 0.000 0.917 138 Q CA 0.161 55.957 55.803 -0.011 0.000 0.919 138 Q CB 1.537 30.261 28.738 -0.024 0.000 1.237 138 Q HN 0.973 nan 8.270 nan 0.000 0.434 139 G N -0.138 108.593 108.800 -0.114 0.000 2.866 139 G HA2 0.691 4.651 3.960 0.001 0.000 0.289 139 G HA3 0.691 4.651 3.960 0.001 0.000 0.289 139 G C -1.504 173.308 174.900 -0.147 0.000 1.396 139 G CA -0.620 44.459 45.100 -0.035 0.000 0.848 139 G HN 0.408 nan 8.290 nan 0.000 0.515 140 V N 0.386 120.245 119.914 -0.092 0.000 2.540 140 V HA 0.568 4.688 4.120 0.001 0.000 0.302 140 V C -0.233 175.744 176.094 -0.196 0.000 1.035 140 V CA -0.528 61.685 62.300 -0.146 0.000 0.873 140 V CB 1.383 33.168 31.823 -0.065 0.000 0.992 140 V HN 0.569 nan 8.190 nan 0.000 0.428 141 L N 3.387 124.328 121.223 -0.471 0.000 2.334 141 L HA 0.965 5.305 4.340 0.001 0.000 0.270 141 L C 0.165 176.777 176.870 -0.431 0.000 1.018 141 L CA -0.451 54.061 54.840 -0.547 0.000 0.811 141 L CB 2.006 43.452 42.059 -1.020 0.000 1.271 141 L HN 0.789 nan 8.230 nan 0.000 0.443 142 A N 1.358 124.039 122.820 -0.231 0.000 2.479 142 A HA 0.826 5.146 4.320 0.001 0.000 0.296 142 A C -1.774 175.742 177.584 -0.113 0.000 1.121 142 A CA -0.556 51.311 52.037 -0.284 0.000 0.743 142 A CB 1.635 20.422 19.000 -0.356 0.000 1.323 142 A HN 0.761 nan 8.150 nan 0.000 0.415 143 W N -0.756 120.435 121.300 -0.182 0.000 2.962 143 W HA 0.829 5.490 4.660 0.001 0.000 0.341 143 W C -0.669 175.837 176.519 -0.022 0.000 1.155 143 W CA -0.774 56.518 57.345 -0.088 0.000 1.165 143 W CB 1.494 30.744 29.460 -0.351 0.000 1.435 143 W HN 1.211 nan 8.180 nan 0.000 0.546 144 A N 2.115 125.214 122.820 0.465 0.000 2.449 144 A HA 0.836 5.156 4.320 0.001 0.000 0.302 144 A C -2.420 175.397 177.584 0.388 0.000 1.048 144 A CA -0.674 51.534 52.037 0.285 0.000 0.708 144 A CB 2.240 21.366 19.000 0.210 0.000 1.274 144 A HN 0.701 nan 8.150 nan 0.000 0.410 145 F N 1.473 121.430 119.950 0.011 0.000 2.565 145 F HA 0.763 5.290 4.527 0.001 0.000 0.313 145 F C -0.182 175.226 175.800 -0.655 0.000 1.091 145 F CA -0.168 57.660 58.000 -0.287 0.000 0.915 145 F CB 2.172 41.037 39.000 -0.225 0.000 1.208 145 F HN 0.622 nan 8.300 nan 0.000 0.453 146 S N 2.819 117.502 115.700 -1.695 0.000 2.549 146 S HA 0.357 4.828 4.470 0.001 0.000 0.280 146 S C -0.594 173.210 174.600 -1.326 0.000 1.109 146 S CA -0.717 56.684 58.200 -1.333 0.000 0.905 146 S CB 1.065 63.421 63.200 -1.406 0.000 1.081 146 S HN 0.774 nan 8.310 nan 0.000 0.477 147 N N 2.315 120.646 118.700 -0.615 0.000 2.214 147 N HA 0.156 4.897 4.740 0.001 0.000 0.214 147 N C -0.685 174.723 175.510 -0.169 0.000 1.132 147 N CA -0.118 52.738 53.050 -0.323 0.000 0.856 147 N CB 0.381 38.886 38.487 0.031 0.000 1.020 147 N HN 0.228 nan 8.380 nan 0.000 0.509 148 V N 0.942 120.749 119.914 -0.179 0.000 2.370 148 V HA 0.703 4.823 4.120 0.001 0.000 0.283 148 V C 0.532 176.602 176.094 -0.040 0.000 1.023 148 V CA -1.294 60.966 62.300 -0.066 0.000 0.857 148 V CB 0.802 32.623 31.823 -0.003 0.000 0.985 148 V HN 0.425 nan 8.190 nan 0.000 0.443 149 A N 4.841 127.628 122.820 -0.055 0.000 2.429 149 A HA 0.530 4.850 4.320 0.001 0.000 0.242 149 A C 0.451 177.965 177.584 -0.116 0.000 1.088 149 A CA 0.011 51.988 52.037 -0.100 0.000 0.784 149 A CB 0.389 19.314 19.000 -0.124 0.000 1.038 149 A HN 1.372 nan 8.150 nan 0.000 0.501 150 V N -0.580 119.134 119.914 -0.333 0.000 3.185 150 V HA 0.170 4.290 4.120 0.001 0.000 0.305 150 V C 0.702 176.640 176.094 -0.259 0.000 1.090 150 V CA 0.220 62.276 62.300 -0.406 0.000 1.107 150 V CB 0.295 31.478 31.823 -1.066 0.000 1.061 150 V HN 0.816 nan 8.190 nan 0.000 0.480 151 D N 0.591 120.895 120.400 -0.161 0.000 2.178 151 D HA -0.040 4.600 4.640 0.001 0.000 0.201 151 D C 0.570 176.804 176.300 -0.110 0.000 0.980 151 D CA 2.138 56.074 54.000 -0.107 0.000 0.842 151 D CB 0.018 40.769 40.800 -0.082 0.000 0.948 151 D HN 0.884 nan 8.370 nan 0.000 0.472 152 D N -1.614 118.706 120.400 -0.133 0.000 2.472 152 D HA 0.150 4.790 4.640 0.001 0.000 0.248 152 D C -2.228 174.052 176.300 -0.034 0.000 1.271 152 D CA -1.758 52.202 54.000 -0.066 0.000 0.888 152 D CB 1.387 42.174 40.800 -0.022 0.000 1.337 152 D HN -0.187 nan 8.370 nan 0.000 0.526 153 P HA -0.076 nan 4.420 nan 0.000 0.225 153 P C 1.108 178.603 177.300 0.326 0.000 1.148 153 P CA 0.792 63.928 63.100 0.060 0.000 0.779 153 P CB 0.241 31.920 31.700 -0.035 0.000 0.780 154 S N -2.736 113.056 115.700 0.153 0.000 2.558 154 S HA 0.025 4.495 4.470 0.001 0.000 0.217 154 S C 0.743 175.416 174.600 0.122 0.000 0.975 154 S CA -0.097 58.175 58.200 0.120 0.000 0.912 154 S CB -0.637 62.594 63.200 0.051 0.000 0.776 154 S HN -0.013 nan 8.310 nan 0.000 0.526 155 D N 2.621 123.124 120.400 0.173 0.000 2.359 155 D HA 0.374 5.015 4.640 0.001 0.000 0.230 155 D C -1.924 174.519 176.300 0.239 0.000 1.118 155 D CA -2.520 51.568 54.000 0.147 0.000 0.844 155 D CB 1.661 42.524 40.800 0.105 0.000 1.059 155 D HN -0.059 nan 8.370 nan 0.000 0.493 156 P HA -0.136 nan 4.420 nan 0.000 0.218 156 P C 0.648 178.026 177.300 0.130 0.000 1.146 156 P CA 1.017 64.104 63.100 -0.021 0.000 0.813 156 P CB 0.308 31.954 31.700 -0.090 0.000 0.778 157 Q N -1.029 118.852 119.800 0.135 0.000 2.222 157 Q HA 0.141 4.481 4.340 0.001 0.000 0.206 157 Q C 0.488 176.558 176.000 0.118 0.000 0.877 157 Q CA -0.055 55.817 55.803 0.115 0.000 0.958 157 Q CB -0.316 28.451 28.738 0.047 0.000 1.075 157 Q HN 0.132 nan 8.270 nan 0.000 0.483 158 S N 1.538 117.368 115.700 0.216 0.000 2.558 158 S HA 0.039 4.509 4.470 0.001 0.000 0.287 158 S C 0.557 175.128 174.600 -0.048 0.000 1.321 158 S CA 0.053 58.303 58.200 0.083 0.000 1.048 158 S CB 0.489 63.714 63.200 0.042 0.000 0.844 158 S HN 0.461 nan 8.310 nan 0.000 0.512 159 T N 1.927 116.381 114.554 -0.167 0.000 2.754 159 T HA 0.668 5.018 4.350 0.001 0.000 0.286 159 T C -0.249 174.255 174.700 -0.328 0.000 0.997 159 T CA -0.428 61.444 62.100 -0.380 0.000 0.982 159 T CB 0.362 69.073 68.868 -0.262 0.000 1.027 159 T HN 0.801 nan 8.240 nan 0.000 0.529 160 F N -2.880 116.933 119.950 -0.228 0.000 2.926 160 F HA 0.691 5.218 4.527 0.001 0.000 0.321 160 F C -0.800 174.941 175.800 -0.098 0.000 1.168 160 F CA -1.501 56.362 58.000 -0.228 0.000 0.890 160 F CB 0.587 39.310 39.000 -0.461 0.000 1.357 160 F HN 0.604 nan 8.300 nan 0.000 0.468 161 S N -0.383 115.515 115.700 0.329 0.000 2.654 161 S HA 0.311 4.782 4.470 0.001 0.000 0.283 161 S C -0.554 174.271 174.600 0.375 0.000 1.180 161 S CA -0.804 57.538 58.200 0.236 0.000 1.021 161 S CB 1.383 64.681 63.200 0.164 0.000 1.018 161 S HN 0.752 nan 8.310 nan 0.000 0.532 162 E N 1.048 121.358 120.200 0.184 0.000 2.467 162 E HA -0.077 4.274 4.350 0.001 0.000 0.264 162 E C -0.354 176.323 176.600 0.129 0.000 1.020 162 E CA -0.297 56.138 56.400 0.059 0.000 0.945 162 E CB 0.273 29.913 29.700 -0.099 0.000 0.942 162 E HN 0.728 nan 8.360 nan 0.000 0.449 163 H N 0.837 120.171 119.070 0.440 0.000 2.929 163 H HA 0.014 4.571 4.556 0.001 0.000 0.358 163 H C 1.073 176.485 175.328 0.140 0.000 1.111 163 H CA 0.387 56.535 56.048 0.167 0.000 1.409 163 H CB 0.411 30.273 29.762 0.167 0.000 1.373 163 H HN 0.545 nan 8.280 nan 0.000 0.610 164 T N -2.638 112.035 114.554 0.199 0.000 3.057 164 T HA 0.075 4.426 4.350 0.001 0.000 0.254 164 T C 0.179 175.036 174.700 0.261 0.000 1.094 164 T CA 0.594 62.819 62.100 0.209 0.000 1.088 164 T CB 0.135 69.100 68.868 0.162 0.000 0.934 164 T HN 0.639 nan 8.240 nan 0.000 0.497 165 D N 0.057 120.641 120.400 0.306 0.000 2.609 165 D HA 0.577 5.217 4.640 0.001 0.000 0.239 165 D C -1.614 174.745 176.300 0.099 0.000 1.229 165 D CA -1.049 53.071 54.000 0.199 0.000 0.808 165 D CB 2.078 43.099 40.800 0.369 0.000 1.448 165 D HN 0.221 nan 8.370 nan 0.000 0.433 166 F N -0.587 119.130 119.950 -0.388 0.000 2.686 166 F HA 0.912 5.439 4.527 0.001 0.000 0.311 166 F C -0.379 174.496 175.800 -1.542 0.000 1.128 166 F CA -0.668 56.704 58.000 -1.046 0.000 0.946 166 F CB 1.517 39.992 39.000 -0.875 0.000 1.336 166 F HN 0.442 nan 8.300 nan 0.000 0.457 167 G N 0.190 107.735 108.800 -2.091 0.000 2.600 167 G HA2 0.669 4.630 3.960 0.001 0.000 0.293 167 G HA3 0.669 4.630 3.960 0.001 0.000 0.293 167 G C -2.498 171.568 174.900 -1.390 0.000 1.408 167 G CA -0.991 43.198 45.100 -1.518 0.000 0.782 167 G HN 0.625 nan 8.290 nan 0.000 0.482 168 F N -0.566 119.284 119.950 -0.167 0.000 2.603 168 F HA 0.843 5.370 4.527 0.001 0.000 0.317 168 F C -0.391 175.543 175.800 0.223 0.000 1.066 168 F CA -0.969 57.006 58.000 -0.041 0.000 0.941 168 F CB 2.510 41.478 39.000 -0.054 0.000 1.291 168 F HN 0.591 nan 8.300 nan 0.000 0.472 169 F N -1.013 119.078 119.950 0.234 0.000 2.628 169 F HA 0.829 5.357 4.527 0.001 0.000 0.309 169 F C -0.442 175.406 175.800 0.080 0.000 1.108 169 F CA -1.582 56.515 58.000 0.161 0.000 0.971 169 F CB 0.838 39.942 39.000 0.173 0.000 1.279 169 F HN 0.685 nan 8.300 nan 0.000 0.441 170 G N 2.113 111.022 108.800 0.181 0.000 2.444 170 G HA2 0.537 4.497 3.960 0.001 0.000 0.268 170 G HA3 0.537 4.497 3.960 0.001 0.000 0.268 170 G C -1.453 173.478 174.900 0.053 0.000 1.203 170 G CA -0.708 44.411 45.100 0.031 0.000 0.835 170 G HN 1.069 nan 8.290 nan 0.000 0.543 171 I N 0.778 121.257 120.570 -0.151 0.000 2.607 171 I HA 0.319 4.490 4.170 0.001 0.000 0.290 171 I C -1.551 174.353 176.117 -0.356 0.000 1.129 171 I CA -0.992 60.173 61.300 -0.225 0.000 1.042 171 I CB 2.497 40.253 38.000 -0.407 0.000 1.242 171 I HN 0.375 nan 8.210 nan 0.000 0.421 172 D N 6.334 126.623 120.400 -0.184 0.000 2.468 172 D HA 0.137 4.778 4.640 0.001 0.000 0.218 172 D C 0.407 176.639 176.300 -0.112 0.000 1.155 172 D CA 0.058 53.985 54.000 -0.122 0.000 0.924 172 D CB 0.413 41.199 40.800 -0.023 0.000 1.029 172 D HN 0.450 nan 8.370 nan 0.000 0.515 173 Y N 1.378 121.616 120.300 -0.103 0.000 2.403 173 Y HA -0.199 4.351 4.550 0.001 0.000 0.291 173 Y C 2.638 178.477 175.900 -0.101 0.000 1.143 173 Y CA 1.260 59.210 58.100 -0.250 0.000 1.257 173 Y CB -0.420 37.816 38.460 -0.373 0.000 0.984 173 Y HN 0.431 nan 8.280 nan 0.000 0.550 174 S N -1.357 114.435 115.700 0.152 0.000 2.474 174 S HA -0.127 4.344 4.470 0.001 0.000 0.235 174 S C 1.672 176.401 174.600 0.215 0.000 0.997 174 S CA 1.245 59.553 58.200 0.181 0.000 0.949 174 S CB -0.925 62.317 63.200 0.070 0.000 0.766 174 S HN 0.526 nan 8.310 nan 0.000 0.517 175 T N -2.616 112.026 114.554 0.147 0.000 3.069 175 T HA 0.612 4.962 4.350 0.001 0.000 0.252 175 T C 1.134 175.924 174.700 0.151 0.000 1.053 175 T CA 0.161 62.342 62.100 0.135 0.000 0.964 175 T CB 0.337 69.257 68.868 0.086 0.000 1.005 175 T HN 0.436 nan 8.240 nan 0.000 0.532 176 A N 0.941 123.838 122.820 0.129 0.000 2.379 176 A HA 0.292 4.612 4.320 0.001 0.000 0.236 176 A C 0.411 178.049 177.584 0.090 0.000 1.272 176 A CA -0.516 51.598 52.037 0.127 0.000 0.886 176 A CB -0.427 18.674 19.000 0.168 0.000 0.962 176 A HN 0.652 nan 8.150 nan 0.000 0.504 177 H N -0.139 119.036 119.070 0.176 0.000 2.481 177 H HA 0.458 5.014 4.556 0.001 0.000 0.339 177 H C -0.525 174.872 175.328 0.115 0.000 1.131 177 H CA 0.188 56.335 56.048 0.165 0.000 1.301 177 H CB 1.611 31.415 29.762 0.070 0.000 1.476 177 H HN 0.228 nan 8.280 nan 0.000 0.529 178 S N 0.436 116.253 115.700 0.195 0.000 2.532 178 S HA 0.433 4.903 4.470 0.001 0.000 0.299 178 S C 0.791 175.396 174.600 0.008 0.000 1.105 178 S CA -0.224 58.021 58.200 0.075 0.000 1.018 178 S CB 1.327 64.540 63.200 0.021 0.000 1.021 178 S HN 0.748 nan 8.310 nan 0.000 0.483 179 A N 4.051 126.855 122.820 -0.026 0.000 2.067 179 A HA 0.015 4.335 4.320 0.001 0.000 0.219 179 A C 1.497 179.002 177.584 -0.131 0.000 1.158 179 A CA 0.996 53.001 52.037 -0.053 0.000 0.661 179 A CB -0.418 18.557 19.000 -0.040 0.000 0.801 179 A HN 0.819 nan 8.150 nan 0.000 0.452 180 N N -1.442 117.109 118.700 -0.248 0.000 2.383 180 N HA -0.016 4.725 4.740 0.001 0.000 0.192 180 N C 0.955 175.955 175.510 -0.849 0.000 1.141 180 N CA 0.182 52.950 53.050 -0.470 0.000 0.851 180 N CB -0.335 37.851 38.487 -0.500 0.000 0.976 180 N HN 0.666 nan 8.380 nan 0.000 0.465 181 Y N 1.995 121.869 120.300 -0.710 0.000 2.102 181 Y HA -0.313 4.238 4.550 0.001 0.000 0.280 181 Y C 2.348 177.966 175.900 -0.470 0.000 1.178 181 Y CA 1.905 59.615 58.100 -0.650 0.000 1.146 181 Y CB 0.114 38.427 38.460 -0.245 0.000 0.968 181 Y HN -0.015 nan 8.280 nan 0.000 0.504 182 Q N 0.588 120.291 119.800 -0.162 0.000 2.124 182 Q HA -0.183 4.158 4.340 0.001 0.000 0.202 182 Q C 1.700 177.576 176.000 -0.207 0.000 0.977 182 Q CA 2.166 57.899 55.803 -0.116 0.000 0.850 182 Q CB -0.616 28.099 28.738 -0.039 0.000 0.901 182 Q HN 0.707 nan 8.270 nan 0.000 0.429 183 N N -1.158 117.376 118.700 -0.277 0.000 2.244 183 N HA -0.147 4.594 4.740 0.001 0.000 0.183 183 N C 1.175 176.580 175.510 -0.174 0.000 1.016 183 N CA 0.855 53.786 53.050 -0.198 0.000 0.866 183 N CB -0.225 38.159 38.487 -0.171 0.000 0.980 183 N HN 0.209 nan 8.380 nan 0.000 0.430 184 Y N 0.974 120.963 120.300 -0.519 0.000 2.315 184 Y HA -0.049 4.501 4.550 0.000 0.000 0.288 184 Y C 1.880 177.573 175.900 -0.345 0.000 1.154 184 Y CA 0.266 57.891 58.100 -0.792 0.000 1.229 184 Y CB -0.725 36.974 38.460 -1.267 0.000 0.980 184 Y HN 0.144 nan 8.280 nan 0.000 0.540 185 L N -0.564 120.557 121.223 -0.170 0.000 2.240 185 L HA -0.093 4.247 4.340 0.001 0.000 0.211 185 L C 0.960 177.821 176.870 -0.015 0.000 1.106 185 L CA 0.548 55.331 54.840 -0.095 0.000 0.793 185 L CB -0.358 41.626 42.059 -0.125 0.000 0.927 185 L HN 0.220 nan 8.230 nan 0.000 0.446 186 N N 0.000 118.693 118.700 -0.012 0.000 1.763 186 N HA 0.000 4.740 4.740 0.001 0.000 0.220 186 N CA 0.000 53.058 53.050 0.013 0.000 0.885 186 N CB 0.000 38.487 38.487 0.000 0.000 1.341 186 N HN 0.000 nan 8.380 nan 0.000 0.667