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 1ydp_1_A DATA FIRST_RESID 2 DATA SEQUENCE SHSMRYFSAA VSRPGRGEPR FIAMGYVDDT QFVRFDSDSA SPRMEPRAPW DATA SEQUENCE VEQEGPEYWE EETRNTKAHA QTDRMNLQTL RGYYNQSEAS SHTLQWMIGc DATA SEQUENCE DLGSDGRLIR GYERYAYDGK DYLALNEDLR SWTAADTAAQ ISKRKCEAAN DATA SEQUENCE VAEQRRAYLE GTcVEWLHRY LENGKEMLQR ADPPKTHVTH HPVFDYEATL DATA SEQUENCE RcWALGFYPA EIILTWQRDG EDQTQDVELV ETRPAGDGTF QKWAAVVVPS DATA SEQUENCE GEEQRYTcHV QHEGLPEPLM LRWKQ 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 0.000 174.272 174.600 -0.547 0.000 1.055 2 S CA 0.000 58.028 58.200 -0.286 0.000 1.107 2 S CB 0.000 63.096 63.200 -0.173 0.000 0.593 3 H N 1.042 120.099 119.070 -0.022 0.000 2.980 3 H HA 0.796 5.351 4.556 -0.002 0.000 0.367 3 H C -0.631 174.703 175.328 0.010 0.000 1.206 3 H CA -0.434 55.607 56.048 -0.013 0.000 1.126 3 H CB 1.917 31.649 29.762 -0.050 0.000 1.838 3 H HN 0.792 nan 8.280 nan 0.000 0.552 4 S N 0.981 116.795 115.700 0.190 0.000 2.565 4 S HA 0.578 5.047 4.470 -0.002 0.000 0.269 4 S C -0.973 173.752 174.600 0.208 0.000 1.153 4 S CA -0.969 57.331 58.200 0.167 0.000 0.835 4 S CB 2.686 65.981 63.200 0.159 0.000 1.122 4 S HN 0.604 nan 8.310 nan 0.000 0.462 5 M N 1.995 121.729 119.600 0.223 0.000 2.464 5 M HA 0.699 5.178 4.480 -0.002 0.000 0.308 5 M C -1.547 174.903 176.300 0.250 0.000 1.127 5 M CA -0.384 55.093 55.300 0.295 0.000 0.913 5 M CB 1.607 34.429 32.600 0.370 0.000 1.689 5 M HN 0.809 nan 8.290 nan 0.000 0.445 6 R N 3.107 123.716 120.500 0.182 0.000 2.698 6 R HA 0.483 4.822 4.340 -0.002 0.000 0.275 6 R C -2.125 173.993 176.300 -0.304 0.000 1.001 6 R CA -0.620 55.406 56.100 -0.122 0.000 0.896 6 R CB 1.962 31.963 30.300 -0.498 0.000 1.218 6 R HN 0.747 nan 8.270 nan 0.000 0.462 7 Y N 1.045 121.058 120.300 -0.478 0.000 2.409 7 Y HA 0.541 5.090 4.550 -0.002 0.000 0.343 7 Y C -0.454 174.972 175.900 -0.789 0.000 0.973 7 Y CA -0.517 57.376 58.100 -0.345 0.000 1.064 7 Y CB 1.666 40.039 38.460 -0.145 0.000 1.207 7 Y HN 0.389 nan 8.280 nan 0.000 0.452 8 F N 0.720 120.666 119.950 -0.007 0.000 2.593 8 F HA 0.770 5.296 4.527 -0.002 0.000 0.320 8 F C -0.189 175.725 175.800 0.190 0.000 1.060 8 F CA -0.927 57.047 58.000 -0.043 0.000 0.940 8 F CB 2.285 41.253 39.000 -0.053 0.000 1.268 8 F HN 0.334 nan 8.300 nan 0.000 0.475 9 S N 0.587 116.562 115.700 0.458 0.000 2.579 9 S HA 0.946 5.415 4.470 -0.002 0.000 0.272 9 S C -1.535 173.151 174.600 0.143 0.000 1.141 9 S CA -0.745 57.598 58.200 0.238 0.000 0.843 9 S CB 1.845 65.284 63.200 0.398 0.000 1.122 9 S HN 1.294 nan 8.310 nan 0.000 0.468 10 A N 0.702 123.469 122.820 -0.089 0.000 2.408 10 A HA 0.892 5.211 4.320 -0.002 0.000 0.295 10 A C -0.452 177.140 177.584 0.013 0.000 1.040 10 A CA -0.374 51.676 52.037 0.021 0.000 0.707 10 A CB 1.149 20.157 19.000 0.012 0.000 1.235 10 A HN 1.901 nan 8.150 nan 0.000 0.418 11 A N 1.872 124.803 122.820 0.186 0.000 2.287 11 A HA 0.696 5.015 4.320 -0.002 0.000 0.317 11 A C -0.854 176.841 177.584 0.185 0.000 1.220 11 A CA -0.460 51.743 52.037 0.277 0.000 0.835 11 A CB 0.904 20.127 19.000 0.372 0.000 1.180 11 A HN 1.306 nan 8.150 nan 0.000 0.500 12 V N 3.315 123.318 119.914 0.148 0.000 2.409 12 V HA 0.384 4.503 4.120 -0.002 0.000 0.290 12 V C 0.457 176.608 176.094 0.094 0.000 1.017 12 V CA -0.451 61.909 62.300 0.100 0.000 0.841 12 V CB 1.369 33.226 31.823 0.057 0.000 1.003 12 V HN 1.054 nan 8.190 nan 0.000 0.426 13 S N 5.006 120.766 115.700 0.099 0.000 2.592 13 S HA 0.653 5.122 4.470 -0.002 0.000 0.271 13 S C 0.132 174.758 174.600 0.044 0.000 1.326 13 S CA -0.756 57.496 58.200 0.087 0.000 1.024 13 S CB 0.767 64.041 63.200 0.123 0.000 0.921 13 S HN 0.909 nan 8.310 nan 0.000 0.527 14 R N -0.633 119.890 120.500 0.038 0.000 2.837 14 R HA 0.333 4.672 4.340 -0.002 0.000 0.245 14 R C -3.475 172.837 176.300 0.019 0.000 1.712 14 R CA -1.508 54.602 56.100 0.016 0.000 1.539 14 R CB -0.290 30.018 30.300 0.015 0.000 1.490 14 R HN 0.341 nan 8.270 nan 0.000 0.667 15 P HA -0.006 nan 4.420 nan 0.000 0.260 15 P C 0.961 178.270 177.300 0.014 0.000 1.172 15 P CA 1.933 65.047 63.100 0.023 0.000 0.760 15 P CB 0.809 32.526 31.700 0.029 0.000 0.773 16 G N 3.227 112.035 108.800 0.014 0.000 2.195 16 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.246 16 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.246 16 G C 0.837 175.742 174.900 0.007 0.000 0.984 16 G CA -0.335 44.771 45.100 0.009 0.000 0.633 16 G HN 0.518 nan 8.290 nan 0.000 0.525 17 R N 0.517 121.023 120.500 0.009 0.000 2.596 17 R HA 0.521 4.860 4.340 -0.002 0.000 0.369 17 R C 1.096 177.404 176.300 0.013 0.000 1.042 17 R CA 0.806 56.911 56.100 0.008 0.000 1.120 17 R CB 0.247 30.550 30.300 0.006 0.000 1.353 17 R HN 1.733 nan 8.270 nan 0.000 0.564 18 G N 1.103 109.913 108.800 0.016 0.000 2.483 18 G HA2 -0.215 3.744 3.960 -0.002 0.000 0.521 18 G HA3 -0.215 3.744 3.960 -0.002 0.000 0.521 18 G C -0.980 173.937 174.900 0.028 0.000 1.278 18 G CA -0.703 44.409 45.100 0.020 0.000 0.965 18 G HN 0.193 nan 8.290 nan 0.000 0.504 19 E N 0.497 120.717 120.200 0.033 0.000 2.404 19 E HA 0.439 4.788 4.350 -0.002 0.000 0.261 19 E C -1.962 174.674 176.600 0.060 0.000 1.074 19 E CA -1.190 55.235 56.400 0.042 0.000 0.917 19 E CB 0.496 30.221 29.700 0.041 0.000 0.965 19 E HN 0.230 nan 8.360 nan 0.000 0.433 20 P HA -0.034 nan 4.420 nan 0.000 0.265 20 P C -1.025 176.356 177.300 0.135 0.000 1.193 20 P CA 0.363 63.524 63.100 0.101 0.000 0.765 20 P CB 0.436 32.204 31.700 0.113 0.000 0.823 21 R N 3.339 123.917 120.500 0.132 0.000 2.490 21 R HA 0.381 4.720 4.340 -0.002 0.000 0.280 21 R C -1.194 175.254 176.300 0.248 0.000 1.077 21 R CA -0.272 55.920 56.100 0.154 0.000 1.065 21 R CB 0.110 30.464 30.300 0.091 0.000 1.003 21 R HN 0.369 nan 8.270 nan 0.000 0.470 22 F N 6.668 126.703 119.950 0.141 0.000 2.507 22 F HA 0.422 4.948 4.527 -0.002 0.000 0.328 22 F C -0.840 175.119 175.800 0.265 0.000 1.136 22 F CA -0.978 57.138 58.000 0.193 0.000 0.930 22 F CB 1.044 40.169 39.000 0.207 0.000 1.166 22 F HN 0.440 nan 8.300 nan 0.000 0.436 23 I N 3.280 123.612 120.570 -0.397 0.000 2.569 23 I HA 0.986 5.155 4.170 -0.002 0.000 0.296 23 I C -1.295 174.558 176.117 -0.441 0.000 1.028 23 I CA -0.904 60.278 61.300 -0.196 0.000 1.082 23 I CB 1.916 39.873 38.000 -0.073 0.000 1.264 23 I HN 0.712 nan 8.210 nan 0.000 0.429 24 A N 7.739 130.521 122.820 -0.063 0.000 2.475 24 A HA 0.946 5.265 4.320 -0.002 0.000 0.301 24 A C -0.637 177.052 177.584 0.174 0.000 1.059 24 A CA -0.649 51.418 52.037 0.051 0.000 0.710 24 A CB 2.138 21.227 19.000 0.148 0.000 1.288 24 A HN 0.867 nan 8.150 nan 0.000 0.408 25 M N 1.153 120.890 119.600 0.230 0.000 2.465 25 M HA 0.692 5.171 4.480 -0.002 0.000 0.284 25 M C -0.495 175.832 176.300 0.045 0.000 1.212 25 M CA -0.353 55.021 55.300 0.125 0.000 0.910 25 M CB 1.051 33.743 32.600 0.153 0.000 1.725 25 M HN 1.044 nan 8.290 nan 0.000 0.477 26 G N 2.050 110.561 108.800 -0.481 0.000 2.416 26 G HA2 0.674 4.633 3.960 -0.002 0.000 0.324 26 G HA3 0.674 4.633 3.960 -0.002 0.000 0.324 26 G C -2.159 172.381 174.900 -0.599 0.000 1.194 26 G CA -0.203 44.261 45.100 -1.059 0.000 0.922 26 G HN 0.598 nan 8.290 nan 0.000 0.467 27 Y N 0.804 121.084 120.300 -0.032 0.000 2.468 27 Y HA 0.517 5.066 4.550 -0.002 0.000 0.342 27 Y C -0.000 176.205 175.900 0.509 0.000 1.021 27 Y CA -0.940 57.377 58.100 0.361 0.000 1.079 27 Y CB 2.794 41.471 38.460 0.361 0.000 1.226 27 Y HN 0.316 nan 8.280 nan 0.000 0.460 28 V N 4.645 124.966 119.914 0.678 0.000 2.313 28 V HA 0.270 4.389 4.120 -0.002 0.000 0.278 28 V C -0.348 175.990 176.094 0.406 0.000 1.017 28 V CA -0.511 62.039 62.300 0.418 0.000 0.823 28 V CB 0.338 32.288 31.823 0.211 0.000 1.010 28 V HN 0.965 nan 8.190 nan 0.000 0.443 29 D N 3.322 123.923 120.400 0.335 0.000 3.685 29 D HA -0.229 4.410 4.640 -0.002 0.000 0.152 29 D C 0.650 177.143 176.300 0.322 0.000 0.966 29 D CA 1.590 55.755 54.000 0.275 0.000 1.085 29 D CB -0.309 40.660 40.800 0.281 0.000 0.521 29 D HN 0.625 nan 8.370 nan 0.000 0.543 30 D N 0.558 121.146 120.400 0.314 0.000 2.328 30 D HA 0.071 4.710 4.640 -0.002 0.000 0.221 30 D C -0.096 176.572 176.300 0.613 0.000 1.072 30 D CA 0.542 54.775 54.000 0.389 0.000 0.850 30 D CB 0.155 41.098 40.800 0.239 0.000 0.922 30 D HN 0.089 nan 8.370 nan 0.000 0.516 31 T N 1.263 116.182 114.554 0.607 0.000 2.733 31 T HA 0.130 4.479 4.350 -0.002 0.000 0.294 31 T C 0.184 175.047 174.700 0.272 0.000 0.956 31 T CA -0.445 61.946 62.100 0.485 0.000 0.987 31 T CB 2.185 71.369 68.868 0.527 0.000 0.920 31 T HN -0.035 nan 8.240 nan 0.000 0.470 32 Q N 2.626 122.329 119.800 -0.161 0.000 2.313 32 Q HA 0.245 4.584 4.340 -0.002 0.000 0.266 32 Q C -0.148 175.705 176.000 -0.245 0.000 0.989 32 Q CA -0.158 55.195 55.803 -0.750 0.000 0.890 32 Q CB 0.306 28.551 28.738 -0.823 0.000 1.200 32 Q HN 0.839 nan 8.270 nan 0.000 0.396 33 F N 2.184 121.903 119.950 -0.386 0.000 2.784 33 F HA 0.473 4.999 4.527 -0.002 0.000 0.323 33 F C -0.561 175.081 175.800 -0.263 0.000 1.085 33 F CA -0.477 57.258 58.000 -0.443 0.000 1.196 33 F CB 0.628 39.191 39.000 -0.728 0.000 1.053 33 F HN 0.238 nan 8.300 nan 0.000 0.578 34 V N 1.174 120.658 119.914 -0.717 0.000 3.012 34 V HA 0.759 4.878 4.120 -0.002 0.000 0.307 34 V C -1.647 174.313 176.094 -0.224 0.000 1.166 34 V CA -0.699 61.399 62.300 -0.337 0.000 0.974 34 V CB 2.335 33.980 31.823 -0.297 0.000 1.040 34 V HN 0.356 nan 8.190 nan 0.000 0.428 35 R N 4.193 124.674 120.500 -0.032 0.000 2.584 35 R HA 0.655 4.994 4.340 -0.002 0.000 0.276 35 R C -2.350 174.035 176.300 0.142 0.000 1.046 35 R CA -0.383 55.730 56.100 0.022 0.000 0.906 35 R CB 1.818 32.091 30.300 -0.046 0.000 1.215 35 R HN 0.679 nan 8.270 nan 0.000 0.449 36 F N 3.255 123.221 119.950 0.026 0.000 2.540 36 F HA 0.586 5.112 4.527 -0.002 0.000 0.317 36 F C -1.469 174.358 175.800 0.046 0.000 1.104 36 F CA -0.658 57.380 58.000 0.063 0.000 0.913 36 F CB 2.019 41.096 39.000 0.129 0.000 1.170 36 F HN 0.530 nan 8.300 nan 0.000 0.450 37 D N 2.778 122.894 120.400 -0.473 0.000 2.736 37 D HA 0.154 4.793 4.640 -0.002 0.000 0.243 37 D C 0.361 176.411 176.300 -0.416 0.000 1.304 37 D CA -0.024 53.827 54.000 -0.248 0.000 0.934 37 D CB 2.188 42.901 40.800 -0.145 0.000 1.382 37 D HN 0.572 nan 8.370 nan 0.000 0.571 38 S N 2.278 117.920 115.700 -0.096 0.000 2.474 38 S HA -0.130 4.338 4.470 -0.002 0.000 0.235 38 S C 0.914 175.488 174.600 -0.044 0.000 0.997 38 S CA 0.708 58.901 58.200 -0.012 0.000 0.949 38 S CB 0.140 63.488 63.200 0.247 0.000 0.766 38 S HN 0.363 nan 8.310 nan 0.000 0.517 39 D N 1.672 122.042 120.400 -0.050 0.000 2.340 39 D HA 0.238 4.877 4.640 -0.002 0.000 0.220 39 D C 0.146 176.403 176.300 -0.071 0.000 1.039 39 D CA 0.149 54.125 54.000 -0.040 0.000 0.866 39 D CB 0.113 40.900 40.800 -0.022 0.000 0.913 39 D HN 0.343 nan 8.370 nan 0.000 0.523 40 S N 0.030 115.656 115.700 -0.124 0.000 2.585 40 S HA 0.298 4.767 4.470 -0.002 0.000 0.273 40 S C 1.541 176.084 174.600 -0.094 0.000 1.339 40 S CA -0.135 57.990 58.200 -0.124 0.000 1.028 40 S CB 1.708 64.796 63.200 -0.186 0.000 0.906 40 S HN 0.215 nan 8.310 nan 0.000 0.528 41 A N 2.055 124.830 122.820 -0.073 0.000 1.917 41 A HA -0.034 4.285 4.320 -0.002 0.000 0.219 41 A C 1.390 178.941 177.584 -0.053 0.000 1.182 41 A CA 1.656 53.661 52.037 -0.053 0.000 0.633 41 A CB -0.258 18.715 19.000 -0.045 0.000 0.819 41 A HN 0.616 nan 8.150 nan 0.000 0.448 42 S N 0.256 115.915 115.700 -0.070 0.000 2.395 42 S HA 0.511 4.980 4.470 -0.002 0.000 0.207 42 S C -3.013 171.527 174.600 -0.099 0.000 1.454 42 S CA -1.629 56.535 58.200 -0.059 0.000 1.211 42 S CB 0.321 63.498 63.200 -0.038 0.000 1.093 42 S HN 0.070 nan 8.310 nan 0.000 0.472 43 P HA 0.135 nan 4.420 nan 0.000 0.261 43 P C -0.508 176.707 177.300 -0.143 0.000 1.173 43 P CA 0.412 63.309 63.100 -0.339 0.000 0.760 43 P CB 0.227 31.753 31.700 -0.292 0.000 0.783 44 R N 1.521 121.899 120.500 -0.203 0.000 2.825 44 R HA 0.516 4.855 4.340 -0.002 0.000 0.274 44 R C -1.458 175.033 176.300 0.318 0.000 1.026 44 R CA -1.132 55.099 56.100 0.218 0.000 0.867 44 R CB 0.246 30.614 30.300 0.113 0.000 1.268 44 R HN 0.166 nan 8.270 nan 0.000 0.491 45 M N 2.110 121.982 119.600 0.454 0.000 2.188 45 M HA 0.239 4.718 4.480 -0.002 0.000 0.354 45 M C -0.880 175.600 176.300 0.299 0.000 1.342 45 M CA 0.821 56.377 55.300 0.428 0.000 1.117 45 M CB 0.578 33.429 32.600 0.418 0.000 1.670 45 M HN 0.543 nan 8.290 nan 0.000 0.466 46 E N 6.458 126.747 120.200 0.148 0.000 2.244 46 E HA 0.561 4.910 4.350 -0.002 0.000 0.266 46 E C -2.583 173.976 176.600 -0.068 0.000 0.914 46 E CA -2.168 54.171 56.400 -0.101 0.000 0.794 46 E CB 1.212 30.836 29.700 -0.126 0.000 1.210 46 E HN 0.458 nan 8.360 nan 0.000 0.414 47 P HA 0.139 nan 4.420 nan 0.000 0.274 47 P C -0.194 177.034 177.300 -0.120 0.000 1.231 47 P CA -0.286 62.769 63.100 -0.075 0.000 0.790 47 P CB 1.155 32.748 31.700 -0.178 0.000 0.951 48 R N 0.173 120.590 120.500 -0.138 0.000 2.541 48 R HA 0.452 4.791 4.340 -0.002 0.000 0.332 48 R C -0.012 176.168 176.300 -0.199 0.000 0.951 48 R CA -0.135 55.866 56.100 -0.165 0.000 1.136 48 R CB 0.869 31.057 30.300 -0.188 0.000 1.449 48 R HN 0.595 nan 8.270 nan 0.000 0.531 49 A N 0.733 123.368 122.820 -0.309 0.000 2.475 49 A HA 0.625 4.944 4.320 -0.002 0.000 0.301 49 A C -2.300 175.004 177.584 -0.467 0.000 1.059 49 A CA -1.253 50.501 52.037 -0.472 0.000 0.710 49 A CB 1.959 20.378 19.000 -0.969 0.000 1.288 49 A HN -0.199 nan 8.150 nan 0.000 0.408 50 P HA -0.125 nan 4.420 nan 0.000 0.217 50 P C 1.258 178.529 177.300 -0.048 0.000 1.150 50 P CA 1.428 64.465 63.100 -0.105 0.000 0.832 50 P CB -0.065 31.642 31.700 0.012 0.000 0.787 51 W N -1.058 120.274 121.300 0.054 0.000 2.848 51 W HA 0.125 4.784 4.660 -0.002 0.000 0.241 51 W C 0.790 177.359 176.519 0.084 0.000 1.289 51 W CA 0.107 57.484 57.345 0.053 0.000 1.396 51 W CB -1.201 28.272 29.460 0.022 0.000 1.138 51 W HN -0.132 nan 8.180 nan 0.000 0.677 52 V N 0.859 120.728 119.914 -0.075 0.000 3.605 52 V HA 0.033 4.152 4.120 -0.002 0.000 0.284 52 V C 1.799 178.068 176.094 0.291 0.000 1.386 52 V CA 0.650 62.996 62.300 0.076 0.000 1.053 52 V CB 0.222 32.016 31.823 -0.048 0.000 0.857 52 V HN -0.048 nan 8.190 nan 0.000 0.436 53 E N 0.481 120.803 120.200 0.203 0.000 2.338 53 E HA -0.238 4.111 4.350 -0.002 0.000 0.197 53 E C 1.887 178.640 176.600 0.255 0.000 1.007 53 E CA 1.247 57.785 56.400 0.231 0.000 0.849 53 E CB 0.061 29.798 29.700 0.063 0.000 0.774 53 E HN 0.858 nan 8.360 nan 0.000 0.506 54 Q N 0.821 120.744 119.800 0.205 0.000 2.435 54 Q HA 0.010 4.349 4.340 -0.002 0.000 0.207 54 Q C 0.163 176.264 176.000 0.169 0.000 0.956 54 Q CA 0.352 56.255 55.803 0.166 0.000 0.917 54 Q CB 0.112 28.927 28.738 0.130 0.000 0.997 54 Q HN -0.001 nan 8.270 nan 0.000 0.497 55 E N 2.042 122.339 120.200 0.161 0.000 2.414 55 E HA 0.134 4.483 4.350 -0.002 0.000 0.263 55 E C 0.338 177.076 176.600 0.230 0.000 1.000 55 E CA 0.547 56.941 56.400 -0.010 0.000 0.914 55 E CB 0.698 29.979 29.700 -0.698 0.000 0.948 55 E HN 0.378 nan 8.360 nan 0.000 0.444 56 G N 3.279 112.193 108.800 0.191 0.000 2.653 56 G HA2 0.095 4.054 3.960 -0.002 0.000 0.265 56 G HA3 0.095 4.054 3.960 -0.002 0.000 0.265 56 G C -1.293 173.832 174.900 0.376 0.000 1.237 56 G CA -0.781 44.475 45.100 0.259 0.000 0.946 56 G HN 0.339 nan 8.290 nan 0.000 0.522 57 P HA -0.077 nan 4.420 nan 0.000 0.220 57 P C 0.993 178.462 177.300 0.282 0.000 1.148 57 P CA 1.135 64.439 63.100 0.341 0.000 0.803 57 P CB 0.323 32.153 31.700 0.216 0.000 0.782 58 E N -0.680 119.650 120.200 0.216 0.000 2.110 58 E HA -0.194 4.155 4.350 -0.002 0.000 0.193 58 E C 2.124 178.813 176.600 0.149 0.000 0.988 58 E CA 1.056 57.554 56.400 0.163 0.000 0.804 58 E CB -1.307 28.479 29.700 0.144 0.000 0.745 58 E HN 0.370 nan 8.360 nan 0.000 0.458 59 Y N -0.574 119.733 120.300 0.011 0.000 2.114 59 Y HA -0.253 4.296 4.550 -0.002 0.000 0.284 59 Y C 1.726 177.506 175.900 -0.200 0.000 1.143 59 Y CA 1.744 59.756 58.100 -0.148 0.000 1.135 59 Y CB -0.449 37.846 38.460 -0.274 0.000 0.980 59 Y HN 0.060 nan 8.280 nan 0.000 0.499 60 W N 0.911 122.379 121.300 0.280 0.000 2.363 60 W HA -0.140 4.519 4.660 -0.002 0.000 0.296 60 W C 2.558 179.097 176.519 0.032 0.000 1.212 60 W CA 1.528 58.959 57.345 0.142 0.000 1.260 60 W CB -0.437 29.146 29.460 0.205 0.000 1.131 60 W HN 0.165 nan 8.180 nan 0.000 0.530 61 E N 0.595 120.936 120.200 0.236 0.000 2.077 61 E HA -0.266 4.083 4.350 -0.002 0.000 0.193 61 E C 2.002 178.627 176.600 0.043 0.000 0.989 61 E CA 1.489 57.972 56.400 0.138 0.000 0.800 61 E CB -0.102 29.671 29.700 0.122 0.000 0.746 61 E HN 0.361 nan 8.360 nan 0.000 0.452 62 E N -0.128 120.052 120.200 -0.034 0.000 2.072 62 E HA -0.181 4.168 4.350 -0.002 0.000 0.190 62 E C 1.883 178.377 176.600 -0.177 0.000 0.982 62 E CA 0.789 57.126 56.400 -0.105 0.000 0.803 62 E CB 0.206 29.824 29.700 -0.136 0.000 0.755 62 E HN 0.146 nan 8.360 nan 0.000 0.453 63 E N 0.084 120.111 120.200 -0.288 0.000 2.047 63 E HA -0.133 4.216 4.350 -0.002 0.000 0.191 63 E C 2.186 178.725 176.600 -0.101 0.000 0.987 63 E CA 1.408 57.634 56.400 -0.290 0.000 0.799 63 E CB -0.566 28.877 29.700 -0.429 0.000 0.752 63 E HN 0.235 nan 8.360 nan 0.000 0.449 64 T N 1.102 115.676 114.554 0.034 0.000 2.746 64 T HA -0.161 4.188 4.350 -0.002 0.000 0.267 64 T C 1.983 176.701 174.700 0.030 0.000 1.039 64 T CA 1.584 63.754 62.100 0.117 0.000 1.142 64 T CB -0.090 68.901 68.868 0.205 0.000 0.866 64 T HN 0.132 nan 8.240 nan 0.000 0.444 65 R N 1.145 121.647 120.500 0.003 0.000 2.073 65 R HA -0.075 4.264 4.340 -0.002 0.000 0.234 65 R C 2.204 178.467 176.300 -0.063 0.000 1.134 65 R CA 1.586 57.675 56.100 -0.017 0.000 0.952 65 R CB -0.177 30.116 30.300 -0.013 0.000 0.850 65 R HN 0.227 nan 8.270 nan 0.000 0.433 66 N N -0.382 118.266 118.700 -0.087 0.000 2.120 66 N HA -0.107 4.632 4.740 -0.002 0.000 0.188 66 N C 1.557 177.016 175.510 -0.086 0.000 1.024 66 N CA 1.961 54.967 53.050 -0.073 0.000 0.852 66 N CB -0.487 37.941 38.487 -0.097 0.000 1.003 66 N HN 0.264 nan 8.380 nan 0.000 0.424 67 T N 1.071 115.476 114.554 -0.248 0.000 2.867 67 T HA -0.011 4.338 4.350 -0.002 0.000 0.268 67 T C 1.794 176.163 174.700 -0.551 0.000 1.057 67 T CA 0.900 62.728 62.100 -0.453 0.000 1.136 67 T CB 0.067 68.617 68.868 -0.531 0.000 0.874 67 T HN 0.272 nan 8.240 nan 0.000 0.466 68 K N 0.998 121.173 120.400 -0.375 0.000 2.148 68 K HA 0.088 4.406 4.320 -0.002 0.000 0.204 68 K C 2.614 179.078 176.600 -0.227 0.000 1.050 68 K CA 1.005 57.145 56.287 -0.245 0.000 0.942 68 K CB -0.178 32.309 32.500 -0.022 0.000 0.724 68 K HN 0.276 nan 8.250 nan 0.000 0.446 69 A N 1.001 123.716 122.820 -0.175 0.000 1.898 69 A HA -0.166 4.153 4.320 -0.002 0.000 0.216 69 A C 1.776 179.208 177.584 -0.253 0.000 1.181 69 A CA 1.163 53.097 52.037 -0.171 0.000 0.620 69 A CB -0.691 18.235 19.000 -0.123 0.000 0.819 69 A HN 0.307 nan 8.150 nan 0.000 0.442 70 H N -0.516 118.301 119.070 -0.422 0.000 2.319 70 H HA -0.143 4.412 4.556 -0.002 0.000 0.299 70 H C 2.588 177.409 175.328 -0.844 0.000 1.092 70 H CA 1.338 57.073 56.048 -0.522 0.000 1.302 70 H CB -0.103 29.403 29.762 -0.426 0.000 1.373 70 H HN 0.553 nan 8.280 nan 0.000 0.497 71 A N 1.148 123.342 122.820 -1.043 0.000 1.908 71 A HA -0.207 4.112 4.320 -0.002 0.000 0.218 71 A C 2.359 179.587 177.584 -0.595 0.000 1.181 71 A CA 1.441 52.655 52.037 -1.372 0.000 0.627 71 A CB -0.282 18.243 19.000 -0.792 0.000 0.818 71 A HN 0.335 nan 8.150 nan 0.000 0.445 72 Q N -0.600 118.977 119.800 -0.372 0.000 2.079 72 Q HA -0.100 4.239 4.340 -0.002 0.000 0.200 72 Q C 2.216 178.082 176.000 -0.223 0.000 0.974 72 Q CA 1.990 57.658 55.803 -0.225 0.000 0.840 72 Q CB -1.113 27.526 28.738 -0.165 0.000 0.898 72 Q HN 0.676 nan 8.270 nan 0.000 0.430 73 T N 1.265 115.654 114.554 -0.273 0.000 2.821 73 T HA -0.125 4.224 4.350 -0.002 0.000 0.267 73 T C 1.309 175.878 174.700 -0.219 0.000 1.046 73 T CA 1.498 63.449 62.100 -0.248 0.000 1.139 73 T CB -0.197 68.488 68.868 -0.306 0.000 0.871 73 T HN 0.183 nan 8.240 nan 0.000 0.454 74 D N 0.539 120.792 120.400 -0.246 0.000 2.183 74 D HA 0.036 4.675 4.640 -0.002 0.000 0.203 74 D C 2.373 178.641 176.300 -0.053 0.000 0.969 74 D CA 0.618 54.552 54.000 -0.111 0.000 0.842 74 D CB 0.013 40.814 40.800 0.003 0.000 0.957 74 D HN 0.232 nan 8.370 nan 0.000 0.484 75 R N -0.582 119.865 120.500 -0.089 0.000 2.092 75 R HA -0.082 4.257 4.340 -0.002 0.000 0.231 75 R C 2.003 178.268 176.300 -0.059 0.000 1.119 75 R CA 0.958 57.039 56.100 -0.033 0.000 0.970 75 R CB -0.190 30.088 30.300 -0.037 0.000 0.864 75 R HN 0.198 nan 8.270 nan 0.000 0.440 76 M N 1.167 120.707 119.600 -0.100 0.000 2.175 76 M HA -0.066 4.413 4.480 -0.002 0.000 0.264 76 M C 1.308 177.520 176.300 -0.146 0.000 1.063 76 M CA 1.605 56.835 55.300 -0.117 0.000 1.119 76 M CB -0.206 32.316 32.600 -0.130 0.000 1.377 76 M HN -0.043 nan 8.290 nan 0.000 0.415 77 N N 0.363 118.974 118.700 -0.148 0.000 2.120 77 N HA -0.112 4.627 4.740 -0.002 0.000 0.188 77 N C 1.808 177.197 175.510 -0.202 0.000 1.024 77 N CA 1.552 54.488 53.050 -0.191 0.000 0.852 77 N CB -0.586 37.808 38.487 -0.156 0.000 1.003 77 N HN 0.416 nan 8.380 nan 0.000 0.424 78 L N 1.015 122.187 121.223 -0.086 0.000 2.081 78 L HA -0.243 4.096 4.340 -0.002 0.000 0.212 78 L C 2.391 179.205 176.870 -0.093 0.000 1.080 78 L CA 1.497 56.323 54.840 -0.023 0.000 0.754 78 L CB -0.282 41.820 42.059 0.072 0.000 0.893 78 L HN 0.380 nan 8.230 nan 0.000 0.433 79 Q N -2.403 117.327 119.800 -0.117 0.000 2.391 79 Q HA -0.028 4.311 4.340 -0.002 0.000 0.211 79 Q C 1.729 177.592 176.000 -0.228 0.000 0.908 79 Q CA 0.933 56.661 55.803 -0.125 0.000 0.920 79 Q CB -0.299 28.394 28.738 -0.075 0.000 1.056 79 Q HN 0.153 nan 8.270 nan 0.000 0.523 80 T N 1.932 116.296 114.554 -0.317 0.000 2.759 80 T HA -0.087 4.262 4.350 -0.002 0.000 0.269 80 T C 1.683 175.864 174.700 -0.866 0.000 1.042 80 T CA 1.285 63.044 62.100 -0.568 0.000 1.140 80 T CB -0.159 68.359 68.868 -0.583 0.000 0.864 80 T HN 0.236 nan 8.240 nan 0.000 0.455 81 L N 0.512 121.324 121.223 -0.684 0.000 2.093 81 L HA -0.018 4.321 4.340 -0.002 0.000 0.208 81 L C 2.839 179.554 176.870 -0.258 0.000 1.085 81 L CA 1.254 55.732 54.840 -0.604 0.000 0.755 81 L CB -0.669 40.845 42.059 -0.908 0.000 0.904 81 L HN 0.217 nan 8.230 nan 0.000 0.435 82 R N 0.641 121.016 120.500 -0.208 0.000 2.105 82 R HA -0.155 4.184 4.340 -0.002 0.000 0.239 82 R C 2.240 178.519 176.300 -0.036 0.000 1.135 82 R CA 1.637 57.688 56.100 -0.081 0.000 0.967 82 R CB -0.380 29.879 30.300 -0.068 0.000 0.861 82 R HN 0.357 nan 8.270 nan 0.000 0.442 83 G N -0.315 108.409 108.800 -0.126 0.000 2.404 83 G HA2 -0.253 3.706 3.960 -0.002 0.000 0.215 83 G HA3 -0.253 3.706 3.960 -0.002 0.000 0.215 83 G C 0.927 175.838 174.900 0.019 0.000 1.174 83 G CA 0.548 45.604 45.100 -0.072 0.000 0.780 83 G HN 0.289 nan 8.290 nan 0.000 0.537 84 Y N 0.097 120.310 120.300 -0.145 0.000 2.151 84 Y HA -0.096 4.453 4.550 -0.002 0.000 0.284 84 Y C 2.153 177.875 175.900 -0.298 0.000 1.166 84 Y CA 0.304 58.241 58.100 -0.271 0.000 1.163 84 Y CB -0.898 37.293 38.460 -0.448 0.000 0.974 84 Y HN 0.362 nan 8.280 nan 0.000 0.511 85 Y N -0.016 120.369 120.300 0.142 0.000 2.468 85 Y HA 0.122 4.671 4.550 -0.002 0.000 0.268 85 Y C 0.414 176.358 175.900 0.073 0.000 1.177 85 Y CA -0.379 57.788 58.100 0.111 0.000 1.265 85 Y CB -0.389 38.155 38.460 0.140 0.000 1.103 85 Y HN 0.049 nan 8.280 nan 0.000 0.522 86 N N 1.673 120.467 118.700 0.156 0.000 2.714 86 N HA -0.238 4.501 4.740 -0.002 0.000 0.252 86 N C -0.642 174.937 175.510 0.114 0.000 1.014 86 N CA 0.811 53.924 53.050 0.104 0.000 0.735 86 N CB -1.198 37.340 38.487 0.085 0.000 0.924 86 N HN 0.571 nan 8.380 nan 0.000 0.540 87 Q N -0.287 119.583 119.800 0.117 0.000 2.260 87 Q HA 0.370 4.709 4.340 -0.002 0.000 0.238 87 Q C 0.481 176.546 176.000 0.109 0.000 0.948 87 Q CA -0.413 55.461 55.803 0.118 0.000 0.895 87 Q CB 1.053 29.832 28.738 0.069 0.000 1.218 87 Q HN 0.281 nan 8.270 nan 0.000 0.470 88 S N 0.527 116.306 115.700 0.132 0.000 2.560 88 S HA -0.047 4.422 4.470 -0.002 0.000 0.284 88 S C 0.620 175.288 174.600 0.114 0.000 1.327 88 S CA -0.054 58.209 58.200 0.105 0.000 1.055 88 S CB 0.495 63.749 63.200 0.091 0.000 0.868 88 S HN 0.615 nan 8.310 nan 0.000 0.506 89 E N 2.922 123.167 120.200 0.076 0.000 2.347 89 E HA -0.044 4.305 4.350 -0.002 0.000 0.196 89 E C 1.763 178.405 176.600 0.069 0.000 1.008 89 E CA 0.900 57.341 56.400 0.068 0.000 0.852 89 E CB -0.100 29.625 29.700 0.042 0.000 0.783 89 E HN 0.745 nan 8.360 nan 0.000 0.505 90 A N 1.206 124.062 122.820 0.061 0.000 2.218 90 A HA 0.032 4.351 4.320 -0.002 0.000 0.209 90 A C 1.171 178.776 177.584 0.035 0.000 1.168 90 A CA -0.034 52.028 52.037 0.042 0.000 0.804 90 A CB 0.081 19.098 19.000 0.028 0.000 0.834 90 A HN 0.195 nan 8.150 nan 0.000 0.482 91 S N -0.338 115.401 115.700 0.065 0.000 2.610 91 S HA 0.571 5.040 4.470 -0.002 0.000 0.273 91 S C 0.033 174.584 174.600 -0.082 0.000 1.274 91 S CA -0.445 57.752 58.200 -0.006 0.000 1.023 91 S CB 1.320 64.552 63.200 0.054 0.000 0.962 91 S HN 0.132 nan 8.310 nan 0.000 0.523 92 S N 1.965 117.500 115.700 -0.274 0.000 2.541 92 S HA 0.519 4.988 4.470 -0.002 0.000 0.283 92 S C -0.555 173.657 174.600 -0.646 0.000 1.196 92 S CA -0.666 57.376 58.200 -0.263 0.000 1.062 92 S CB 0.247 63.354 63.200 -0.155 0.000 1.009 92 S HN 0.754 nan 8.310 nan 0.000 0.502 93 H N 0.399 119.452 119.070 -0.028 0.000 2.928 93 H HA 0.475 5.030 4.556 -0.002 0.000 0.371 93 H C -0.887 174.405 175.328 -0.061 0.000 1.186 93 H CA -0.567 55.417 56.048 -0.107 0.000 1.134 93 H CB 1.976 31.702 29.762 -0.060 0.000 1.824 93 H HN 0.447 nan 8.280 nan 0.000 0.554 94 T N 2.384 116.918 114.554 -0.033 0.000 2.841 94 T HA 0.319 4.668 4.350 -0.002 0.000 0.285 94 T C -0.676 174.098 174.700 0.124 0.000 0.991 94 T CA -0.619 61.503 62.100 0.036 0.000 0.966 94 T CB 1.300 70.159 68.868 -0.014 0.000 0.962 94 T HN 0.185 nan 8.240 nan 0.000 0.438 95 L N 3.887 125.248 121.223 0.230 0.000 2.343 95 L HA 0.537 4.876 4.340 -0.002 0.000 0.278 95 L C -0.689 176.347 176.870 0.277 0.000 0.996 95 L CA -0.157 54.870 54.840 0.312 0.000 0.831 95 L CB 1.444 43.687 42.059 0.307 0.000 1.232 95 L HN 0.616 nan 8.230 nan 0.000 0.413 96 Q N 3.449 123.418 119.800 0.282 0.000 2.306 96 Q HA 0.532 4.871 4.340 -0.002 0.000 0.265 96 Q C -1.835 174.367 176.000 0.337 0.000 1.022 96 Q CA -0.498 55.467 55.803 0.270 0.000 0.853 96 Q CB 2.699 31.549 28.738 0.186 0.000 1.327 96 Q HN 0.695 nan 8.270 nan 0.000 0.449 97 W N 3.483 124.817 121.300 0.056 0.000 3.032 97 W HA 0.666 5.325 4.660 -0.002 0.000 0.335 97 W C -1.897 174.588 176.519 -0.055 0.000 1.154 97 W CA -0.796 56.464 57.345 -0.141 0.000 1.204 97 W CB 1.756 31.134 29.460 -0.136 0.000 1.416 97 W HN 0.478 nan 8.180 nan 0.000 0.521 98 M N 8.294 127.423 119.600 -0.785 0.000 2.371 98 M HA 0.558 5.037 4.480 -0.002 0.000 0.287 98 M C -2.370 173.317 176.300 -1.022 0.000 1.149 98 M CA -0.708 54.050 55.300 -0.903 0.000 0.929 98 M CB 1.859 34.207 32.600 -0.419 0.000 1.683 98 M HN 0.689 nan 8.290 nan 0.000 0.470 99 I N 2.805 122.789 120.570 -0.976 0.000 2.802 99 I HA 0.906 5.075 4.170 -0.002 0.000 0.298 99 I C -0.872 175.205 176.117 -0.066 0.000 1.176 99 I CA -0.093 60.986 61.300 -0.370 0.000 1.025 99 I CB 2.457 40.276 38.000 -0.302 0.000 1.243 99 I HN 0.834 nan 8.210 nan 0.000 0.424 100 G N 4.435 113.408 108.800 0.289 0.000 2.489 100 G HA2 0.503 4.462 3.960 -0.002 0.000 0.291 100 G HA3 0.503 4.462 3.960 -0.002 0.000 0.291 100 G C -1.814 173.168 174.900 0.136 0.000 1.487 100 G CA -0.395 44.894 45.100 0.314 0.000 0.795 100 G HN 0.898 nan 8.290 nan 0.000 0.513 101 c N -0.112 118.561 118.600 0.122 0.000 2.563 101 c HA 0.877 5.446 4.570 -0.002 0.000 0.314 101 c C -1.058 173.066 174.090 0.056 0.000 1.199 101 c CA -1.290 55.019 56.329 -0.032 0.000 1.564 101 c CB 1.515 44.007 42.510 -0.030 0.000 2.173 101 c HN 0.622 nan 8.230 nan 0.000 0.485 102 D N 1.850 122.254 120.400 0.007 0.000 2.256 102 D HA 0.705 5.344 4.640 -0.002 0.000 0.246 102 D C -0.706 175.605 176.300 0.020 0.000 1.042 102 D CA -0.080 53.955 54.000 0.058 0.000 0.841 102 D CB 1.844 42.695 40.800 0.086 0.000 1.223 102 D HN 0.442 nan 8.370 nan 0.000 0.470 103 L N 1.550 122.789 121.223 0.027 0.000 2.329 103 L HA 0.549 4.888 4.340 -0.002 0.000 0.279 103 L C 1.162 178.042 176.870 0.017 0.000 1.014 103 L CA -0.451 54.398 54.840 0.015 0.000 0.814 103 L CB 1.732 43.780 42.059 -0.019 0.000 1.257 103 L HN 0.425 nan 8.230 nan 0.000 0.424 104 G N 0.978 109.788 108.800 0.016 0.000 2.570 104 G HA2 0.241 4.200 3.960 -0.002 0.000 0.276 104 G HA3 0.241 4.200 3.960 -0.002 0.000 0.276 104 G C 0.677 175.584 174.900 0.012 0.000 1.346 104 G CA -0.151 44.953 45.100 0.007 0.000 1.034 104 G HN 0.621 nan 8.290 nan 0.000 0.512 105 S N 0.120 115.821 115.700 0.002 0.000 2.481 105 S HA -0.076 4.393 4.470 -0.002 0.000 0.231 105 S C 1.829 176.446 174.600 0.028 0.000 0.996 105 S CA 1.271 59.476 58.200 0.007 0.000 0.942 105 S CB -0.108 63.086 63.200 -0.009 0.000 0.768 105 S HN 0.764 nan 8.310 nan 0.000 0.520 106 D N 0.288 120.706 120.400 0.030 0.000 2.348 106 D HA 0.133 4.772 4.640 -0.002 0.000 0.211 106 D C 1.349 177.688 176.300 0.066 0.000 0.998 106 D CA 0.915 54.936 54.000 0.036 0.000 0.873 106 D CB -0.461 40.352 40.800 0.022 0.000 0.925 106 D HN 0.396 nan 8.370 nan 0.000 0.524 107 G N 0.388 109.239 108.800 0.085 0.000 2.176 107 G HA2 -0.279 3.680 3.960 -0.002 0.000 0.232 107 G HA3 -0.279 3.680 3.960 -0.002 0.000 0.232 107 G C 0.287 175.303 174.900 0.194 0.000 0.986 107 G CA 0.020 45.218 45.100 0.162 0.000 0.643 107 G HN 0.520 nan 8.290 nan 0.000 0.522 108 R N -0.646 119.913 120.500 0.098 0.000 2.643 108 R HA 0.727 5.066 4.340 -0.002 0.000 0.272 108 R C 0.487 176.814 176.300 0.046 0.000 0.995 108 R CA -0.945 55.203 56.100 0.079 0.000 1.032 108 R CB 0.767 31.088 30.300 0.035 0.000 1.126 108 R HN 0.258 nan 8.270 nan 0.000 0.505 109 L N 4.014 125.256 121.223 0.031 0.000 2.640 109 L HA -0.024 4.315 4.340 -0.002 0.000 0.280 109 L C 0.596 177.459 176.870 -0.011 0.000 1.229 109 L CA 0.950 55.790 54.840 -0.001 0.000 0.919 109 L CB 0.369 42.416 42.059 -0.021 0.000 1.168 109 L HN 0.757 nan 8.230 nan 0.000 0.496 110 I N 1.798 122.357 120.570 -0.018 0.000 3.790 110 I HA 0.303 4.472 4.170 -0.002 0.000 0.305 110 I C 0.414 176.508 176.117 -0.037 0.000 1.253 110 I CA -0.208 61.081 61.300 -0.018 0.000 1.355 110 I CB -0.103 37.894 38.000 -0.005 0.000 1.137 110 I HN 0.658 nan 8.210 nan 0.000 0.435 111 R N 1.008 121.465 120.500 -0.071 0.000 2.664 111 R HA 0.688 5.027 4.340 -0.002 0.000 0.260 111 R C -1.259 174.838 176.300 -0.338 0.000 1.062 111 R CA -0.629 55.386 56.100 -0.140 0.000 0.902 111 R CB 0.918 31.180 30.300 -0.065 0.000 1.258 111 R HN 0.013 nan 8.270 nan 0.000 0.465 112 G N 1.165 109.686 108.800 -0.465 0.000 2.658 112 G HA2 0.757 4.716 3.960 -0.002 0.000 0.292 112 G HA3 0.757 4.716 3.960 -0.002 0.000 0.292 112 G C -1.607 172.683 174.900 -1.016 0.000 1.320 112 G CA -0.776 43.860 45.100 -0.774 0.000 0.933 112 G HN 0.515 nan 8.290 nan 0.000 0.476 113 Y N -1.246 119.062 120.300 0.013 0.000 3.071 113 Y HA 0.836 5.385 4.550 -0.002 0.000 0.301 113 Y C -0.099 175.821 175.900 0.033 0.000 1.657 113 Y CA -1.209 56.894 58.100 0.005 0.000 1.078 113 Y CB 1.734 40.182 38.460 -0.020 0.000 1.465 113 Y HN 0.651 nan 8.280 nan 0.000 0.496 114 E N 0.618 121.020 120.200 0.338 0.000 4.201 114 E HA 0.297 4.646 4.350 -0.002 0.000 0.384 114 E C -1.883 174.888 176.600 0.284 0.000 1.071 114 E CA -0.676 55.870 56.400 0.242 0.000 0.820 114 E CB 0.851 30.777 29.700 0.376 0.000 1.222 114 E HN 0.773 nan 8.360 nan 0.000 0.546 115 R N 2.363 122.924 120.500 0.103 0.000 2.799 115 R HA 0.660 4.999 4.340 -0.002 0.000 0.270 115 R C -1.513 174.819 176.300 0.053 0.000 1.010 115 R CA -0.905 55.331 56.100 0.227 0.000 0.916 115 R CB 1.187 31.592 30.300 0.174 0.000 1.228 115 R HN 0.219 nan 8.270 nan 0.000 0.469 116 Y N -0.492 120.034 120.300 0.376 0.000 2.512 116 Y HA 0.768 5.317 4.550 -0.002 0.000 0.348 116 Y C -0.435 175.681 175.900 0.361 0.000 0.990 116 Y CA -0.774 57.563 58.100 0.396 0.000 1.033 116 Y CB 2.846 41.562 38.460 0.427 0.000 1.259 116 Y HN 0.949 nan 8.280 nan 0.000 0.461 117 A N 1.843 124.928 122.820 0.441 0.000 2.449 117 A HA 0.702 5.021 4.320 -0.002 0.000 0.302 117 A C -2.471 175.329 177.584 0.361 0.000 1.048 117 A CA -0.699 51.556 52.037 0.364 0.000 0.708 117 A CB 1.152 20.293 19.000 0.233 0.000 1.274 117 A HN 0.641 nan 8.150 nan 0.000 0.410 118 Y N 1.574 121.977 120.300 0.171 0.000 2.331 118 Y HA 0.439 4.988 4.550 -0.002 0.000 0.334 118 Y C -0.247 175.688 175.900 0.059 0.000 0.960 118 Y CA -0.901 57.240 58.100 0.068 0.000 1.130 118 Y CB 1.180 39.623 38.460 -0.028 0.000 1.164 118 Y HN 0.883 nan 8.280 nan 0.000 0.458 119 D N 4.568 124.755 120.400 -0.355 0.000 2.689 119 D HA -0.185 4.454 4.640 -0.002 0.000 0.237 119 D C 1.184 177.419 176.300 -0.108 0.000 1.148 119 D CA 1.889 55.707 54.000 -0.303 0.000 0.656 119 D CB -1.138 39.392 40.800 -0.451 0.000 1.050 119 D HN 1.257 nan 8.370 nan 0.000 0.426 120 G N -0.360 108.425 108.800 -0.025 0.000 2.184 120 G HA2 -0.382 3.576 3.960 -0.002 0.000 0.264 120 G HA3 -0.382 3.576 3.960 -0.002 0.000 0.264 120 G C 0.329 175.259 174.900 0.051 0.000 0.975 120 G CA 0.954 46.062 45.100 0.013 0.000 0.642 120 G HN 0.657 nan 8.290 nan 0.000 0.536 121 K N 0.762 121.215 120.400 0.089 0.000 2.207 121 K HA 0.455 4.774 4.320 -0.002 0.000 0.255 121 K C -0.466 176.263 176.600 0.214 0.000 0.941 121 K CA -0.935 55.430 56.287 0.131 0.000 0.825 121 K CB 0.857 33.431 32.500 0.124 0.000 1.119 121 K HN -0.003 nan 8.250 nan 0.000 0.430 122 D N 2.769 123.284 120.400 0.192 0.000 2.525 122 D HA -0.071 4.568 4.640 -0.002 0.000 0.235 122 D C -0.116 176.380 176.300 0.326 0.000 1.137 122 D CA 0.753 54.894 54.000 0.236 0.000 0.868 122 D CB 0.624 41.526 40.800 0.171 0.000 1.180 122 D HN 0.574 nan 8.370 nan 0.000 0.465 123 Y N 2.103 122.552 120.300 0.249 0.000 2.886 123 Y HA 0.263 4.812 4.550 -0.002 0.000 0.244 123 Y C -0.420 175.617 175.900 0.228 0.000 1.017 123 Y CA -0.169 58.086 58.100 0.258 0.000 1.389 123 Y CB 0.571 39.216 38.460 0.309 0.000 1.477 123 Y HN 0.344 nan 8.280 nan 0.000 0.466 124 L N 1.033 122.498 121.223 0.404 0.000 2.455 124 L HA 0.845 5.184 4.340 -0.002 0.000 0.264 124 L C -1.582 175.591 176.870 0.504 0.000 0.968 124 L CA -0.614 54.406 54.840 0.301 0.000 0.827 124 L CB 1.991 44.179 42.059 0.216 0.000 1.317 124 L HN 0.211 nan 8.230 nan 0.000 0.407 125 A N 3.811 126.905 122.820 0.456 0.000 2.449 125 A HA 0.714 5.033 4.320 -0.002 0.000 0.302 125 A C -1.801 176.051 177.584 0.447 0.000 1.048 125 A CA -0.576 51.731 52.037 0.449 0.000 0.708 125 A CB 1.479 20.644 19.000 0.275 0.000 1.274 125 A HN 0.769 nan 8.150 nan 0.000 0.410 126 L N 1.808 123.204 121.223 0.288 0.000 2.331 126 L HA 0.332 4.671 4.340 -0.002 0.000 0.278 126 L C 0.218 177.030 176.870 -0.097 0.000 1.106 126 L CA 0.174 54.887 54.840 -0.211 0.000 0.824 126 L CB 0.129 42.001 42.059 -0.313 0.000 1.142 126 L HN 0.782 nan 8.230 nan 0.000 0.443 127 N N 3.098 121.691 118.700 -0.178 0.000 2.399 127 N HA 0.047 4.786 4.740 -0.002 0.000 0.250 127 N C 0.564 176.025 175.510 -0.083 0.000 1.272 127 N CA -0.329 52.674 53.050 -0.078 0.000 0.928 127 N CB 0.543 38.984 38.487 -0.077 0.000 1.158 127 N HN 0.690 nan 8.380 nan 0.000 0.463 128 E N 0.552 120.731 120.200 -0.035 0.000 2.171 128 E HA -0.254 4.095 4.350 -0.002 0.000 0.197 128 E C 0.784 177.344 176.600 -0.067 0.000 0.997 128 E CA 1.216 57.592 56.400 -0.039 0.000 0.810 128 E CB -0.075 29.618 29.700 -0.012 0.000 0.738 128 E HN 0.628 nan 8.360 nan 0.000 0.467 129 D N 0.494 120.851 120.400 -0.072 0.000 2.378 129 D HA -0.154 4.485 4.640 -0.002 0.000 0.227 129 D C 1.039 177.278 176.300 -0.102 0.000 1.012 129 D CA 0.281 54.237 54.000 -0.073 0.000 0.905 129 D CB -0.336 40.428 40.800 -0.059 0.000 0.895 129 D HN 0.240 nan 8.370 nan 0.000 0.532 130 L N -1.337 119.799 121.223 -0.145 0.000 4.137 130 L HA -0.292 4.047 4.340 -0.002 0.000 0.421 130 L C 1.131 177.879 176.870 -0.202 0.000 1.162 130 L CA 0.670 55.400 54.840 -0.184 0.000 0.978 130 L CB -1.663 40.327 42.059 -0.116 0.000 1.957 130 L HN 0.184 nan 8.230 nan 0.000 0.978 131 R N -1.149 119.226 120.500 -0.207 0.000 2.521 131 R HA 0.222 4.561 4.340 -0.002 0.000 0.289 131 R C 0.599 176.783 176.300 -0.192 0.000 0.936 131 R CA 0.734 56.740 56.100 -0.157 0.000 1.089 131 R CB 1.112 31.367 30.300 -0.074 0.000 1.348 131 R HN 0.475 nan 8.270 nan 0.000 0.536 132 S N -0.992 114.526 115.700 -0.304 0.000 2.697 132 S HA 0.629 5.098 4.470 -0.002 0.000 0.289 132 S C -1.354 172.982 174.600 -0.440 0.000 1.149 132 S CA -0.941 57.120 58.200 -0.232 0.000 0.850 132 S CB 1.461 64.626 63.200 -0.058 0.000 1.151 132 S HN 0.175 nan 8.310 nan 0.000 0.491 133 W N -0.208 121.115 121.300 0.038 0.000 2.882 133 W HA 0.670 5.329 4.660 -0.002 0.000 0.345 133 W C -0.698 175.839 176.519 0.030 0.000 1.125 133 W CA -0.572 56.801 57.345 0.046 0.000 1.167 133 W CB 2.037 31.519 29.460 0.038 0.000 1.431 133 W HN 0.594 nan 8.180 nan 0.000 0.543 134 T N 2.077 116.812 114.554 0.301 0.000 2.847 134 T HA 0.634 4.983 4.350 -0.002 0.000 0.291 134 T C -0.492 174.288 174.700 0.132 0.000 0.998 134 T CA -0.469 61.732 62.100 0.167 0.000 0.967 134 T CB 0.787 69.731 68.868 0.127 0.000 0.954 134 T HN 0.507 nan 8.240 nan 0.000 0.441 135 A N 2.096 124.943 122.820 0.046 0.000 2.309 135 A HA 0.766 5.084 4.320 -0.002 0.000 0.298 135 A C 1.319 178.875 177.584 -0.046 0.000 1.165 135 A CA -0.459 51.540 52.037 -0.063 0.000 0.821 135 A CB 0.522 19.442 19.000 -0.133 0.000 1.102 135 A HN 0.963 nan 8.150 nan 0.000 0.500 136 A N 1.854 124.633 122.820 -0.068 0.000 2.067 136 A HA 0.336 4.655 4.320 -0.002 0.000 0.217 136 A C 0.640 178.230 177.584 0.009 0.000 1.156 136 A CA 1.643 53.685 52.037 0.007 0.000 0.683 136 A CB -0.350 18.693 19.000 0.072 0.000 0.808 136 A HN 0.964 nan 8.150 nan 0.000 0.455 137 D N -4.639 115.736 120.400 -0.043 0.000 2.825 137 D HA 0.218 4.857 4.640 -0.002 0.000 0.327 137 D C 0.662 176.916 176.300 -0.077 0.000 1.277 137 D CA 0.351 54.349 54.000 -0.004 0.000 0.950 137 D CB -0.207 40.659 40.800 0.110 0.000 1.438 137 D HN -0.041 nan 8.370 nan 0.000 0.526 138 T N -3.239 111.278 114.554 -0.061 0.000 2.995 138 T HA 0.128 4.477 4.350 -0.002 0.000 0.269 138 T C 1.794 176.355 174.700 -0.231 0.000 1.091 138 T CA 1.227 63.254 62.100 -0.123 0.000 1.128 138 T CB -0.537 68.279 68.868 -0.087 0.000 0.891 138 T HN 0.554 nan 8.240 nan 0.000 0.492 139 A N 2.000 124.658 122.820 -0.271 0.000 1.854 139 A HA 0.465 4.784 4.320 -0.002 0.000 0.214 139 A C 2.839 180.160 177.584 -0.438 0.000 1.192 139 A CA 1.491 53.248 52.037 -0.467 0.000 0.611 139 A CB -1.449 17.139 19.000 -0.687 0.000 0.832 139 A HN 0.715 nan 8.150 nan 0.000 0.442 140 A N -0.675 121.870 122.820 -0.459 0.000 2.024 140 A HA -0.233 4.086 4.320 -0.002 0.000 0.220 140 A C 2.040 179.362 177.584 -0.435 0.000 1.164 140 A CA 1.702 53.260 52.037 -0.798 0.000 0.643 140 A CB -0.592 17.775 19.000 -1.056 0.000 0.806 140 A HN 0.680 nan 8.150 nan 0.000 0.451 141 Q N -0.685 118.922 119.800 -0.321 0.000 2.226 141 Q HA -0.091 4.248 4.340 -0.002 0.000 0.204 141 Q C 1.845 177.691 176.000 -0.257 0.000 0.975 141 Q CA 1.282 56.945 55.803 -0.233 0.000 0.866 141 Q CB -0.291 28.341 28.738 -0.176 0.000 0.915 141 Q HN 0.799 nan 8.270 nan 0.000 0.440 142 I N -0.195 120.159 120.570 -0.360 0.000 2.252 142 I HA -0.232 3.937 4.170 -0.002 0.000 0.245 142 I C 2.169 178.129 176.117 -0.261 0.000 1.102 142 I CA 0.812 61.887 61.300 -0.374 0.000 1.385 142 I CB -0.170 37.401 38.000 -0.714 0.000 1.064 142 I HN 0.050 nan 8.210 nan 0.000 0.414 143 S N 0.620 116.184 115.700 -0.226 0.000 2.368 143 S HA -0.212 4.257 4.470 -0.002 0.000 0.225 143 S C 1.989 176.417 174.600 -0.287 0.000 1.030 143 S CA 1.368 59.475 58.200 -0.155 0.000 0.999 143 S CB -0.240 62.949 63.200 -0.018 0.000 0.844 143 S HN 0.367 nan 8.310 nan 0.000 0.459 144 K N 1.413 121.641 120.400 -0.287 0.000 2.009 144 K HA -0.090 4.229 4.320 -0.002 0.000 0.210 144 K C 2.284 178.743 176.600 -0.235 0.000 1.049 144 K CA 1.157 57.269 56.287 -0.293 0.000 0.929 144 K CB -0.132 32.283 32.500 -0.141 0.000 0.714 144 K HN 0.174 nan 8.250 nan 0.000 0.440 145 R N 0.629 121.028 120.500 -0.168 0.000 2.105 145 R HA -0.152 4.187 4.340 -0.002 0.000 0.239 145 R C 2.489 178.713 176.300 -0.127 0.000 1.135 145 R CA 1.652 57.680 56.100 -0.119 0.000 0.967 145 R CB -0.231 30.004 30.300 -0.108 0.000 0.861 145 R HN 0.277 nan 8.270 nan 0.000 0.442 146 K N 0.601 120.904 120.400 -0.161 0.000 2.026 146 K HA -0.152 4.167 4.320 -0.002 0.000 0.208 146 K C 2.073 178.568 176.600 -0.174 0.000 1.048 146 K CA 1.678 57.878 56.287 -0.145 0.000 0.929 146 K CB -0.083 32.334 32.500 -0.138 0.000 0.713 146 K HN 0.172 nan 8.250 nan 0.000 0.439 147 C N 1.413 120.532 119.300 -0.303 0.000 2.429 147 C HA -0.050 4.409 4.460 -0.002 0.000 0.277 147 C C 2.332 177.254 174.990 -0.114 0.000 1.262 147 C CA 0.888 59.692 59.018 -0.356 0.000 1.733 147 C CB -0.787 26.362 27.740 -0.986 0.000 2.010 147 C HN 0.584 nan 8.230 nan 0.000 0.483 148 E N 1.075 121.227 120.200 -0.080 0.000 2.077 148 E HA -0.172 4.177 4.350 -0.002 0.000 0.193 148 E C 2.320 178.943 176.600 0.039 0.000 0.989 148 E CA 1.404 57.848 56.400 0.072 0.000 0.800 148 E CB -0.284 29.459 29.700 0.072 0.000 0.746 148 E HN 0.675 nan 8.360 nan 0.000 0.452 149 A N 1.059 123.873 122.820 -0.010 0.000 2.015 149 A HA 0.002 4.321 4.320 -0.002 0.000 0.219 149 A C 2.206 179.788 177.584 -0.003 0.000 1.163 149 A CA 1.445 53.476 52.037 -0.010 0.000 0.646 149 A CB -0.236 18.746 19.000 -0.030 0.000 0.806 149 A HN 0.265 nan 8.150 nan 0.000 0.448 150 A N -1.272 121.544 122.820 -0.006 0.000 2.267 150 A HA 0.291 4.610 4.320 -0.002 0.000 0.213 150 A C 0.921 178.528 177.584 0.038 0.000 1.192 150 A CA 0.772 52.810 52.037 0.002 0.000 0.851 150 A CB -0.469 18.517 19.000 -0.022 0.000 0.881 150 A HN 0.759 nan 8.150 nan 0.000 0.494 151 N N -1.238 117.505 118.700 0.072 0.000 2.725 151 N HA -0.197 4.542 4.740 -0.002 0.000 0.249 151 N C 0.775 176.367 175.510 0.137 0.000 1.103 151 N CA 1.088 54.203 53.050 0.108 0.000 0.707 151 N CB -1.962 36.567 38.487 0.070 0.000 1.043 151 N HN 0.774 nan 8.380 nan 0.000 0.553 152 V N -3.292 116.723 119.914 0.169 0.000 2.626 152 V HA 0.001 4.120 4.120 -0.002 0.000 0.252 152 V C 2.361 178.635 176.094 0.300 0.000 1.067 152 V CA 1.943 64.361 62.300 0.196 0.000 1.081 152 V CB -1.182 30.735 31.823 0.156 0.000 0.686 152 V HN 0.487 nan 8.190 nan 0.000 0.468 153 A N 0.656 123.726 122.820 0.417 0.000 1.986 153 A HA -0.311 4.008 4.320 -0.002 0.000 0.220 153 A C 2.294 179.952 177.584 0.124 0.000 1.171 153 A CA 2.263 54.453 52.037 0.256 0.000 0.640 153 A CB -0.727 18.313 19.000 0.066 0.000 0.811 153 A HN 0.785 nan 8.150 nan 0.000 0.451 154 E N -0.257 120.015 120.200 0.119 0.000 2.085 154 E HA -0.282 4.067 4.350 -0.002 0.000 0.194 154 E C 2.086 178.742 176.600 0.093 0.000 0.994 154 E CA 1.603 58.052 56.400 0.081 0.000 0.801 154 E CB -0.189 29.554 29.700 0.071 0.000 0.743 154 E HN 0.805 nan 8.360 nan 0.000 0.453 155 Q N -0.564 119.304 119.800 0.115 0.000 2.172 155 Q HA -0.073 4.266 4.340 -0.002 0.000 0.200 155 Q C 2.231 178.326 176.000 0.158 0.000 0.964 155 Q CA 0.735 56.609 55.803 0.119 0.000 0.855 155 Q CB 0.082 28.880 28.738 0.100 0.000 0.918 155 Q HN 0.131 nan 8.270 nan 0.000 0.444 156 R N 0.717 121.327 120.500 0.182 0.000 2.073 156 R HA -0.048 4.291 4.340 -0.002 0.000 0.229 156 R C 2.035 178.454 176.300 0.198 0.000 1.120 156 R CA 1.074 57.307 56.100 0.222 0.000 0.967 156 R CB -0.634 29.819 30.300 0.255 0.000 0.862 156 R HN 0.238 nan 8.270 nan 0.000 0.436 157 R N 0.880 121.447 120.500 0.113 0.000 2.081 157 R HA -0.051 4.288 4.340 -0.002 0.000 0.235 157 R C 2.095 178.445 176.300 0.083 0.000 1.131 157 R CA 1.470 57.608 56.100 0.063 0.000 0.960 157 R CB -0.225 30.086 30.300 0.018 0.000 0.856 157 R HN 0.220 nan 8.270 nan 0.000 0.436 158 A N 0.060 122.944 122.820 0.106 0.000 1.908 158 A HA -0.237 4.082 4.320 -0.002 0.000 0.218 158 A C 2.003 179.666 177.584 0.132 0.000 1.181 158 A CA 1.472 53.569 52.037 0.101 0.000 0.627 158 A CB -0.862 18.201 19.000 0.104 0.000 0.818 158 A HN 0.644 nan 8.150 nan 0.000 0.445 159 Y N 0.434 120.776 120.300 0.069 0.000 2.163 159 Y HA -0.115 4.433 4.550 -0.002 0.000 0.288 159 Y C 1.933 177.883 175.900 0.085 0.000 1.136 159 Y CA 1.844 59.995 58.100 0.084 0.000 1.147 159 Y CB -0.353 38.166 38.460 0.099 0.000 0.987 159 Y HN 0.193 nan 8.280 nan 0.000 0.509 160 L N 0.128 121.391 121.223 0.067 0.000 2.083 160 L HA -0.201 4.138 4.340 -0.002 0.000 0.209 160 L C 2.219 179.033 176.870 -0.093 0.000 1.083 160 L CA 1.871 56.678 54.840 -0.055 0.000 0.752 160 L CB -0.477 41.601 42.059 0.031 0.000 0.899 160 L HN 0.317 nan 8.230 nan 0.000 0.433 161 E N -0.656 119.518 120.200 -0.043 0.000 2.250 161 E HA -0.020 4.329 4.350 -0.002 0.000 0.192 161 E C 1.870 178.453 176.600 -0.029 0.000 0.986 161 E CA 0.637 57.017 56.400 -0.033 0.000 0.849 161 E CB 0.100 29.792 29.700 -0.013 0.000 0.797 161 E HN 0.529 nan 8.360 nan 0.000 0.482 162 G N 0.624 109.406 108.800 -0.031 0.000 2.571 162 G HA2 -0.095 3.864 3.960 -0.002 0.000 0.225 162 G HA3 -0.095 3.864 3.960 -0.002 0.000 0.225 162 G C 1.449 176.342 174.900 -0.012 0.000 1.731 162 G CA 0.481 45.576 45.100 -0.008 0.000 0.858 162 G HN 0.040 nan 8.290 nan 0.000 0.611 163 T N 0.525 115.075 114.554 -0.007 0.000 2.653 163 T HA -0.272 4.077 4.350 -0.002 0.000 0.268 163 T C 2.295 176.985 174.700 -0.017 0.000 1.035 163 T CA 1.624 63.768 62.100 0.072 0.000 1.154 163 T CB -0.735 68.173 68.868 0.068 0.000 0.862 163 T HN 0.347 nan 8.240 nan 0.000 0.441 164 c N 1.014 119.348 118.600 -0.442 0.000 2.413 164 c HA -0.074 4.495 4.570 -0.002 0.000 0.277 164 c C 2.817 176.904 174.090 -0.006 0.000 1.228 164 c CA 0.808 56.952 56.329 -0.309 0.000 1.731 164 c CB -1.248 40.988 42.510 -0.457 0.000 2.042 164 c HN 0.420 nan 8.230 nan 0.000 0.468 165 V N 0.731 120.635 119.914 -0.016 0.000 2.295 165 V HA -0.229 3.890 4.120 -0.002 0.000 0.246 165 V C 2.455 178.636 176.094 0.145 0.000 1.049 165 V CA 2.473 64.816 62.300 0.072 0.000 1.024 165 V CB -0.977 30.890 31.823 0.073 0.000 0.648 165 V HN 0.672 nan 8.190 nan 0.000 0.447 166 E N -0.918 119.330 120.200 0.079 0.000 2.038 166 E HA -0.282 4.067 4.350 -0.002 0.000 0.195 166 E C 2.027 178.542 176.600 -0.141 0.000 1.000 166 E CA 2.179 58.565 56.400 -0.023 0.000 0.803 166 E CB -0.230 29.428 29.700 -0.069 0.000 0.750 166 E HN 0.695 nan 8.360 nan 0.000 0.448 167 W N 0.404 121.630 121.300 -0.124 0.000 2.467 167 W HA -0.063 4.595 4.660 -0.002 0.000 0.275 167 W C 2.129 178.397 176.519 -0.419 0.000 1.239 167 W CA 0.328 57.475 57.345 -0.330 0.000 1.266 167 W CB -0.432 28.892 29.460 -0.227 0.000 1.112 167 W HN 0.246 nan 8.180 nan 0.000 0.576 168 L N -0.227 121.027 121.223 0.052 0.000 2.017 168 L HA -0.215 4.123 4.340 -0.002 0.000 0.208 168 L C 2.390 179.175 176.870 -0.141 0.000 1.073 168 L CA 2.120 56.980 54.840 0.034 0.000 0.745 168 L CB -1.369 40.702 42.059 0.019 0.000 0.894 168 L HN 0.090 nan 8.230 nan 0.000 0.432 169 H N -0.280 118.707 119.070 -0.137 0.000 2.387 169 H HA -0.173 4.382 4.556 -0.002 0.000 0.299 169 H C 2.399 177.585 175.328 -0.238 0.000 1.099 169 H CA 1.903 57.846 56.048 -0.175 0.000 1.315 169 H CB 0.061 29.725 29.762 -0.163 0.000 1.380 169 H HN 0.388 nan 8.280 nan 0.000 0.513 170 R N 0.173 120.534 120.500 -0.231 0.000 2.066 170 R HA -0.150 4.189 4.340 -0.002 0.000 0.232 170 R C 1.935 178.104 176.300 -0.218 0.000 1.131 170 R CA 1.280 57.185 56.100 -0.326 0.000 0.955 170 R CB -0.175 29.756 30.300 -0.615 0.000 0.851 170 R HN 0.180 nan 8.270 nan 0.000 0.432 171 Y N 1.008 121.235 120.300 -0.121 0.000 2.224 171 Y HA -0.130 4.419 4.550 -0.002 0.000 0.289 171 Y C 2.154 177.743 175.900 -0.518 0.000 1.146 171 Y CA 0.805 58.760 58.100 -0.241 0.000 1.182 171 Y CB -0.569 37.742 38.460 -0.248 0.000 0.983 171 Y HN 0.049 nan 8.280 nan 0.000 0.524 172 L N -0.434 120.619 121.223 -0.283 0.000 2.083 172 L HA -0.200 4.139 4.340 -0.002 0.000 0.209 172 L C 2.442 179.126 176.870 -0.309 0.000 1.083 172 L CA 1.333 55.940 54.840 -0.388 0.000 0.752 172 L CB -0.332 41.492 42.059 -0.391 0.000 0.899 172 L HN 0.178 nan 8.230 nan 0.000 0.433 173 E N -0.063 120.013 120.200 -0.207 0.000 2.046 173 E HA -0.125 4.224 4.350 -0.002 0.000 0.190 173 E C 1.961 178.485 176.600 -0.127 0.000 0.982 173 E CA 0.786 57.099 56.400 -0.145 0.000 0.800 173 E CB -0.231 29.405 29.700 -0.106 0.000 0.756 173 E HN 0.466 nan 8.360 nan 0.000 0.449 174 N N 0.191 118.832 118.700 -0.098 0.000 2.188 174 N HA -0.090 4.649 4.740 -0.002 0.000 0.184 174 N C 1.537 177.026 175.510 -0.036 0.000 1.018 174 N CA 1.351 54.401 53.050 -0.001 0.000 0.858 174 N CB -0.267 38.306 38.487 0.144 0.000 0.989 174 N HN 0.153 nan 8.380 nan 0.000 0.426 175 G N 0.279 108.871 108.800 -0.346 0.000 3.605 175 G HA2 0.023 3.982 3.960 -0.002 0.000 0.277 175 G HA3 0.023 3.982 3.960 -0.002 0.000 0.277 175 G C 1.192 175.817 174.900 -0.459 0.000 1.093 175 G CA -0.342 44.383 45.100 -0.624 0.000 0.821 175 G HN 0.177 nan 8.290 nan 0.000 0.532 176 K N 0.558 120.792 120.400 -0.276 0.000 2.071 176 K HA -0.257 4.062 4.320 -0.002 0.000 0.217 176 K C 2.069 178.589 176.600 -0.134 0.000 1.054 176 K CA 2.002 58.175 56.287 -0.191 0.000 0.937 176 K CB 0.034 32.462 32.500 -0.120 0.000 0.719 176 K HN 0.197 nan 8.250 nan 0.000 0.454 177 E N 0.040 120.186 120.200 -0.091 0.000 2.153 177 E HA -0.160 4.188 4.350 -0.002 0.000 0.194 177 E C 1.770 178.333 176.600 -0.062 0.000 0.988 177 E CA 1.467 57.837 56.400 -0.050 0.000 0.811 177 E CB -0.020 29.670 29.700 -0.017 0.000 0.746 177 E HN 0.440 nan 8.360 nan 0.000 0.466 178 M N -0.966 118.579 119.600 -0.092 0.000 2.447 178 M HA 0.046 4.525 4.480 -0.002 0.000 0.266 178 M C 1.319 177.517 176.300 -0.171 0.000 1.120 178 M CA 0.909 56.144 55.300 -0.108 0.000 1.166 178 M CB 0.280 32.894 32.600 0.023 0.000 1.349 178 M HN 0.096 nan 8.290 nan 0.000 0.463 179 L N -0.402 120.708 121.223 -0.188 0.000 2.168 179 L HA 0.010 4.349 4.340 -0.002 0.000 0.203 179 L C 1.208 178.111 176.870 0.055 0.000 1.078 179 L CA 0.595 55.382 54.840 -0.089 0.000 0.780 179 L CB -0.245 41.617 42.059 -0.328 0.000 0.939 179 L HN 0.283 nan 8.230 nan 0.000 0.451 180 Q N 1.013 120.792 119.800 -0.036 0.000 2.399 180 Q HA 0.169 4.508 4.340 -0.002 0.000 0.307 180 Q C -0.086 175.964 176.000 0.084 0.000 0.933 180 Q CA -0.088 55.745 55.803 0.050 0.000 0.995 180 Q CB 0.465 29.173 28.738 -0.050 0.000 1.191 180 Q HN 0.244 nan 8.270 nan 0.000 0.426 181 R N 0.308 120.882 120.500 0.124 0.000 2.732 181 R HA 0.675 5.014 4.340 -0.002 0.000 0.278 181 R C -1.327 175.102 176.300 0.214 0.000 0.976 181 R CA -0.378 55.792 56.100 0.117 0.000 0.963 181 R CB 1.357 31.688 30.300 0.052 0.000 1.150 181 R HN 0.122 nan 8.270 nan 0.000 0.478 182 A N 3.778 126.704 122.820 0.178 0.000 3.030 182 A HA 0.262 4.581 4.320 -0.002 0.000 0.335 182 A C -1.330 176.398 177.584 0.240 0.000 1.089 182 A CA -0.814 51.344 52.037 0.202 0.000 0.807 182 A CB 0.398 19.450 19.000 0.086 0.000 1.099 182 A HN 0.732 nan 8.150 nan 0.000 0.474 183 D N 3.712 124.319 120.400 0.345 0.000 2.424 183 D HA 0.267 4.906 4.640 -0.002 0.000 0.244 183 D C -2.225 174.310 176.300 0.391 0.000 1.134 183 D CA -0.661 53.519 54.000 0.300 0.000 0.881 183 D CB 1.027 41.988 40.800 0.268 0.000 1.191 183 D HN 0.321 nan 8.370 nan 0.000 0.445 184 P HA 0.237 nan 4.420 nan 0.000 0.282 184 P C -2.649 174.766 177.300 0.191 0.000 1.249 184 P CA -1.587 61.685 63.100 0.287 0.000 0.806 184 P CB 0.716 32.521 31.700 0.174 0.000 0.984 185 P HA 0.184 nan 4.420 nan 0.000 0.275 185 P C -0.552 176.820 177.300 0.120 0.000 1.228 185 P CA -0.147 63.022 63.100 0.115 0.000 0.786 185 P CB 0.840 32.437 31.700 -0.171 0.000 0.927 186 K N 1.515 122.019 120.400 0.172 0.000 2.312 186 K HA 0.356 4.674 4.320 -0.002 0.000 0.287 186 K C 0.630 177.350 176.600 0.200 0.000 1.062 186 K CA -0.240 56.135 56.287 0.145 0.000 0.934 186 K CB 0.364 32.937 32.500 0.122 0.000 1.027 186 K HN 0.500 nan 8.250 nan 0.000 0.478 187 T N 0.318 114.979 114.554 0.178 0.000 2.885 187 T HA 0.500 4.849 4.350 -0.002 0.000 0.285 187 T C -0.632 174.257 174.700 0.314 0.000 1.019 187 T CA -0.905 61.331 62.100 0.228 0.000 1.010 187 T CB 1.416 70.345 68.868 0.102 0.000 1.022 187 T HN 0.831 nan 8.240 nan 0.000 0.466 188 H N -0.798 118.376 119.070 0.172 0.000 3.060 188 H HA 0.530 5.085 4.556 -0.001 0.000 0.330 188 H C -2.268 173.239 175.328 0.298 0.000 1.305 188 H CA -0.862 55.294 56.048 0.179 0.000 1.209 188 H CB 0.703 30.536 29.762 0.118 0.000 1.913 188 H HN 0.593 nan 8.280 nan 0.000 0.534 189 V N 2.207 122.258 119.914 0.227 0.000 2.513 189 V HA 0.493 4.612 4.120 -0.002 0.000 0.299 189 V C 0.511 176.827 176.094 0.370 0.000 1.035 189 V CA -0.181 62.295 62.300 0.295 0.000 0.889 189 V CB 1.628 33.721 31.823 0.450 0.000 0.988 189 V HN 1.014 nan 8.190 nan 0.000 0.440 190 T N 0.463 115.184 114.554 0.278 0.000 2.888 190 T HA 0.638 4.987 4.350 -0.002 0.000 0.284 190 T C -0.785 173.809 174.700 -0.176 0.000 1.017 190 T CA -0.617 61.575 62.100 0.154 0.000 1.022 190 T CB 1.495 70.494 68.868 0.218 0.000 1.013 190 T HN 0.746 nan 8.240 nan 0.000 0.465 191 H N 1.016 119.776 119.070 -0.517 0.000 2.481 191 H HA 0.436 4.990 4.556 -0.002 0.000 0.333 191 H C -0.782 174.043 175.328 -0.839 0.000 1.066 191 H CA -0.711 54.853 56.048 -0.807 0.000 1.209 191 H CB 0.657 29.732 29.762 -1.145 0.000 1.445 191 H HN 0.710 nan 8.280 nan 0.000 0.488 192 H N 6.184 124.833 119.070 -0.701 0.000 2.854 192 H HA 0.230 4.785 4.556 -0.002 0.000 0.275 192 H C -2.524 172.462 175.328 -0.570 0.000 1.198 192 H CA -1.848 53.922 56.048 -0.462 0.000 1.489 192 H CB 0.903 30.479 29.762 -0.310 0.000 1.519 192 H HN 0.588 nan 8.280 nan 0.000 0.503 193 P HA 0.088 nan 4.420 nan 0.000 0.271 193 P C -0.199 176.966 177.300 -0.226 0.000 1.244 193 P CA -0.307 62.605 63.100 -0.312 0.000 0.793 193 P CB 1.124 32.765 31.700 -0.099 0.000 0.984 194 V N -0.104 119.659 119.914 -0.252 0.000 3.048 194 V HA 0.215 4.334 4.120 -0.002 0.000 0.303 194 V C 0.716 176.709 176.094 -0.168 0.000 1.214 194 V CA -0.440 61.677 62.300 -0.305 0.000 0.984 194 V CB 1.539 32.995 31.823 -0.611 0.000 1.054 194 V HN 0.489 nan 8.190 nan 0.000 0.430 195 F N 0.743 120.730 119.950 0.062 0.000 1.991 195 F HA -0.113 4.413 4.527 -0.002 0.000 0.298 195 F C 1.832 177.693 175.800 0.101 0.000 1.225 195 F CA 1.739 59.792 58.000 0.088 0.000 1.187 195 F CB -0.426 38.639 39.000 0.108 0.000 0.954 195 F HN 0.486 nan 8.300 nan 0.000 0.510 196 D N -1.532 119.128 120.400 0.433 0.000 2.305 196 D HA -0.034 4.605 4.640 -0.002 0.000 0.206 196 D C 1.878 178.302 176.300 0.206 0.000 0.974 196 D CA 0.938 55.091 54.000 0.256 0.000 0.871 196 D CB -0.419 40.512 40.800 0.217 0.000 0.947 196 D HN 0.572 nan 8.370 nan 0.000 0.516 197 Y N 1.147 121.467 120.300 0.032 0.000 2.231 197 Y HA 0.190 4.739 4.550 -0.002 0.000 0.294 197 Y C 0.655 176.534 175.900 -0.036 0.000 1.120 197 Y CA 0.016 58.114 58.100 -0.004 0.000 1.141 197 Y CB -0.075 38.374 38.460 -0.018 0.000 1.022 197 Y HN -0.167 nan 8.280 nan 0.000 0.523 198 E N 1.161 120.958 120.200 -0.671 0.000 2.390 198 E HA 0.752 5.101 4.350 -0.002 0.000 0.277 198 E C -1.818 174.478 176.600 -0.507 0.000 0.939 198 E CA -1.291 54.801 56.400 -0.514 0.000 0.769 198 E CB 2.260 31.674 29.700 -0.476 0.000 1.251 198 E HN 0.288 nan 8.360 nan 0.000 0.450 199 A N 1.495 124.059 122.820 -0.425 0.000 2.449 199 A HA 0.617 4.936 4.320 -0.002 0.000 0.302 199 A C -0.762 176.509 177.584 -0.522 0.000 1.048 199 A CA -0.733 50.989 52.037 -0.525 0.000 0.708 199 A CB 2.069 20.679 19.000 -0.650 0.000 1.274 199 A HN 0.507 nan 8.150 nan 0.000 0.410 200 T N 2.565 116.825 114.554 -0.491 0.000 2.771 200 T HA 0.508 4.857 4.350 -0.002 0.000 0.291 200 T C -0.298 174.163 174.700 -0.398 0.000 0.954 200 T CA 0.097 61.963 62.100 -0.389 0.000 1.045 200 T CB 0.084 68.798 68.868 -0.258 0.000 0.917 200 T HN 0.414 nan 8.240 nan 0.000 0.484 201 L N 3.927 124.889 121.223 -0.434 0.000 2.287 201 L HA 0.565 4.904 4.340 -0.002 0.000 0.287 201 L C 0.392 177.235 176.870 -0.046 0.000 1.022 201 L CA -0.710 53.941 54.840 -0.316 0.000 0.814 201 L CB 1.350 43.039 42.059 -0.617 0.000 1.217 201 L HN 0.411 nan 8.230 nan 0.000 0.420 202 R N 2.951 123.538 120.500 0.145 0.000 2.393 202 R HA 0.394 4.733 4.340 -0.002 0.000 0.315 202 R C -1.201 175.243 176.300 0.239 0.000 0.952 202 R CA -0.450 55.725 56.100 0.124 0.000 0.842 202 R CB 1.572 31.755 30.300 -0.195 0.000 1.163 202 R HN 0.685 nan 8.270 nan 0.000 0.450 203 c N 6.784 125.543 118.600 0.266 0.000 2.265 203 c HA 0.519 5.088 4.570 -0.002 0.000 0.332 203 c C -0.860 173.228 174.090 -0.004 0.000 1.248 203 c CA -0.650 55.718 56.329 0.066 0.000 1.727 203 c CB -0.729 41.604 42.510 -0.294 0.000 2.348 203 c HN 0.866 nan 8.230 nan 0.000 0.519 204 W N 4.184 125.444 121.300 -0.067 0.000 2.496 204 W HA 0.616 5.276 4.660 -0.000 0.000 0.327 204 W C -0.008 176.565 176.519 0.090 0.000 1.086 204 W CA -0.437 56.933 57.345 0.042 0.000 1.222 204 W CB 1.382 30.806 29.460 -0.061 0.000 1.304 204 W HN 0.885 nan 8.180 nan 0.000 0.547 205 A N 4.233 127.309 122.820 0.427 0.000 2.357 205 A HA 0.839 5.158 4.320 -0.002 0.000 0.295 205 A C -1.419 176.507 177.584 0.569 0.000 1.121 205 A CA -0.562 51.645 52.037 0.283 0.000 0.742 205 A CB 0.463 19.427 19.000 -0.059 0.000 1.181 205 A HN 0.671 nan 8.150 nan 0.000 0.454 206 L N 1.186 122.710 121.223 0.502 0.000 2.333 206 L HA 0.738 5.077 4.340 -0.002 0.000 0.263 206 L C 1.191 178.278 176.870 0.362 0.000 1.014 206 L CA -0.462 54.644 54.840 0.443 0.000 0.820 206 L CB 2.024 44.269 42.059 0.309 0.000 1.352 206 L HN 1.195 nan 8.230 nan 0.000 0.421 207 G N 1.587 110.499 108.800 0.186 0.000 2.341 207 G HA2 -0.300 3.659 3.960 -0.002 0.000 0.292 207 G HA3 -0.300 3.659 3.960 -0.002 0.000 0.292 207 G C -0.348 174.661 174.900 0.182 0.000 1.021 207 G CA 0.753 45.919 45.100 0.111 0.000 0.905 207 G HN 0.517 nan 8.290 nan 0.000 0.508 208 F N -1.880 118.131 119.950 0.100 0.000 2.497 208 F HA 0.891 5.417 4.527 -0.002 0.000 0.331 208 F C -0.260 175.725 175.800 0.307 0.000 1.060 208 F CA -3.022 55.014 58.000 0.060 0.000 0.989 208 F CB 1.267 40.031 39.000 -0.394 0.000 1.245 208 F HN 0.205 nan 8.300 nan 0.000 0.486 209 Y N 2.089 122.668 120.300 0.465 0.000 2.480 209 Y HA 0.466 5.015 4.550 -0.002 0.000 0.329 209 Y C -2.983 173.218 175.900 0.501 0.000 1.127 209 Y CA -2.407 55.962 58.100 0.448 0.000 1.037 209 Y CB 2.052 40.692 38.460 0.300 0.000 1.320 209 Y HN 0.550 nan 8.280 nan 0.000 0.446 210 P HA 0.178 nan 4.420 nan 0.000 0.286 210 P C 0.035 177.262 177.300 -0.121 0.000 1.293 210 P CA 0.548 63.268 63.100 -0.634 0.000 0.770 210 P CB 0.828 32.195 31.700 -0.556 0.000 1.206 211 A N -0.950 121.515 122.820 -0.590 0.000 2.070 211 A HA -0.127 4.192 4.320 -0.002 0.000 0.220 211 A C 1.162 178.680 177.584 -0.109 0.000 1.159 211 A CA 1.069 52.649 52.037 -0.763 0.000 0.656 211 A CB -1.107 16.976 19.000 -1.529 0.000 0.800 211 A HN 0.593 nan 8.150 nan 0.000 0.453 212 E N 0.056 120.213 120.200 -0.073 0.000 2.415 212 E HA 0.403 4.752 4.350 -0.002 0.000 0.260 212 E C -0.535 176.134 176.600 0.114 0.000 1.016 212 E CA 0.401 56.795 56.400 -0.010 0.000 0.924 212 E CB -0.059 29.601 29.700 -0.066 0.000 0.961 212 E HN 0.427 nan 8.360 nan 0.000 0.459 213 I N 4.202 124.786 120.570 0.023 0.000 2.882 213 I HA 0.309 4.478 4.170 -0.002 0.000 0.298 213 I C -1.686 174.368 176.117 -0.105 0.000 1.462 213 I CA -0.941 60.318 61.300 -0.068 0.000 1.000 213 I CB 1.258 39.045 38.000 -0.356 0.000 1.340 213 I HN 0.387 nan 8.210 nan 0.000 0.462 214 I N 7.018 127.506 120.570 -0.136 0.000 2.436 214 I HA 0.474 4.643 4.170 -0.002 0.000 0.289 214 I C -0.861 175.163 176.117 -0.155 0.000 1.010 214 I CA -0.532 60.697 61.300 -0.118 0.000 1.098 214 I CB 1.528 39.473 38.000 -0.092 0.000 1.266 214 I HN 0.392 nan 8.210 nan 0.000 0.434 215 L N 5.988 127.138 121.223 -0.121 0.000 2.356 215 L HA 0.668 5.007 4.340 -0.002 0.000 0.277 215 L C -0.240 176.583 176.870 -0.078 0.000 0.996 215 L CA -0.397 54.361 54.840 -0.137 0.000 0.822 215 L CB 2.338 44.318 42.059 -0.132 0.000 1.256 215 L HN 0.696 nan 8.230 nan 0.000 0.413 216 T N -2.160 112.344 114.554 -0.084 0.000 2.956 216 T HA 0.454 4.803 4.350 -0.002 0.000 0.312 216 T C -1.361 173.331 174.700 -0.014 0.000 1.151 216 T CA -0.704 61.405 62.100 0.015 0.000 1.024 216 T CB 1.180 70.100 68.868 0.088 0.000 1.140 216 T HN 0.397 nan 8.240 nan 0.000 0.473 217 W N 1.475 122.835 121.300 0.099 0.000 2.417 217 W HA 0.570 5.228 4.660 -0.002 0.000 0.317 217 W C 0.280 176.865 176.519 0.111 0.000 1.121 217 W CA -0.508 56.914 57.345 0.129 0.000 1.208 217 W CB 1.629 31.179 29.460 0.150 0.000 1.253 217 W HN 0.631 nan 8.180 nan 0.000 0.533 218 Q N 2.862 122.929 119.800 0.446 0.000 2.353 218 Q HA 0.461 4.800 4.340 -0.002 0.000 0.268 218 Q C -0.668 175.395 176.000 0.105 0.000 1.045 218 Q CA -1.161 54.761 55.803 0.198 0.000 0.811 218 Q CB 2.755 31.548 28.738 0.093 0.000 1.305 218 Q HN 0.342 nan 8.270 nan 0.000 0.447 219 R N 2.673 123.098 120.500 -0.125 0.000 2.371 219 R HA 0.117 4.456 4.340 -0.002 0.000 0.312 219 R C -0.926 175.227 176.300 -0.245 0.000 0.980 219 R CA -0.089 55.706 56.100 -0.507 0.000 0.867 219 R CB 0.478 30.433 30.300 -0.575 0.000 1.163 219 R HN 0.750 nan 8.270 nan 0.000 0.492 220 D N 3.223 123.522 120.400 -0.168 0.000 2.811 220 D HA -0.209 4.429 4.640 -0.002 0.000 0.231 220 D C 0.405 176.668 176.300 -0.062 0.000 1.157 220 D CA 1.401 55.348 54.000 -0.088 0.000 0.716 220 D CB -1.133 39.614 40.800 -0.088 0.000 1.077 220 D HN 1.049 nan 8.370 nan 0.000 0.428 221 G N 0.307 109.074 108.800 -0.055 0.000 2.207 221 G HA2 -0.235 3.724 3.960 -0.002 0.000 0.216 221 G HA3 -0.235 3.724 3.960 -0.002 0.000 0.216 221 G C -0.264 174.613 174.900 -0.038 0.000 1.053 221 G CA 0.259 45.334 45.100 -0.042 0.000 0.764 221 G HN 0.646 nan 8.290 nan 0.000 0.495 222 E N 0.290 120.471 120.200 -0.031 0.000 2.275 222 E HA 0.437 4.786 4.350 -0.002 0.000 0.270 222 E C -0.816 175.801 176.600 0.028 0.000 0.882 222 E CA -0.887 55.506 56.400 -0.012 0.000 0.758 222 E CB 1.286 30.972 29.700 -0.023 0.000 1.195 222 E HN 0.142 nan 8.360 nan 0.000 0.419 223 D N 2.611 123.035 120.400 0.040 0.000 2.423 223 D HA 0.007 4.646 4.640 -0.002 0.000 0.238 223 D C 0.468 176.827 176.300 0.099 0.000 1.142 223 D CA 0.375 54.424 54.000 0.082 0.000 0.884 223 D CB 0.738 41.574 40.800 0.060 0.000 1.199 223 D HN 0.328 nan 8.370 nan 0.000 0.438 224 Q N 0.668 120.559 119.800 0.151 0.000 2.164 224 Q HA 0.052 4.391 4.340 -0.002 0.000 0.226 224 Q C 1.317 177.386 176.000 0.116 0.000 0.813 224 Q CA 0.031 55.918 55.803 0.141 0.000 0.978 224 Q CB 0.336 29.193 28.738 0.198 0.000 1.149 224 Q HN 0.476 nan 8.270 nan 0.000 0.489 225 T N 2.227 116.848 114.554 0.111 0.000 2.780 225 T HA -0.340 4.009 4.350 -0.002 0.000 0.255 225 T C 1.702 176.439 174.700 0.061 0.000 1.065 225 T CA 2.367 64.518 62.100 0.084 0.000 1.155 225 T CB -0.160 68.743 68.868 0.058 0.000 0.837 225 T HN 0.447 nan 8.240 nan 0.000 0.479 226 Q N 0.367 120.196 119.800 0.049 0.000 2.152 226 Q HA -0.123 4.216 4.340 -0.002 0.000 0.206 226 Q C 1.278 177.296 176.000 0.029 0.000 0.985 226 Q CA 1.437 57.260 55.803 0.033 0.000 0.863 226 Q CB -0.066 28.689 28.738 0.028 0.000 0.904 226 Q HN 0.626 nan 8.270 nan 0.000 0.422 227 D N -0.258 120.163 120.400 0.034 0.000 2.462 227 D HA 0.118 4.757 4.640 -0.002 0.000 0.221 227 D C -0.617 175.695 176.300 0.019 0.000 1.173 227 D CA 0.094 54.104 54.000 0.017 0.000 0.831 227 D CB 0.914 41.716 40.800 0.003 0.000 1.001 227 D HN -0.042 nan 8.370 nan 0.000 0.499 228 V N 1.423 121.369 119.914 0.054 0.000 2.407 228 V HA 0.120 4.239 4.120 -0.002 0.000 0.278 228 V C 0.435 176.576 176.094 0.078 0.000 1.037 228 V CA -0.736 61.619 62.300 0.092 0.000 0.900 228 V CB 2.132 34.061 31.823 0.177 0.000 0.983 228 V HN 0.017 nan 8.190 nan 0.000 0.459 229 E N 4.222 124.481 120.200 0.098 0.000 2.194 229 E HA 0.424 4.773 4.350 -0.002 0.000 0.284 229 E C -1.372 175.249 176.600 0.036 0.000 1.035 229 E CA -0.662 55.782 56.400 0.073 0.000 0.836 229 E CB 1.260 31.040 29.700 0.133 0.000 1.070 229 E HN 0.517 nan 8.360 nan 0.000 0.401 230 L N 6.536 127.702 121.223 -0.096 0.000 2.325 230 L HA 0.295 4.634 4.340 -0.002 0.000 0.281 230 L C -0.741 175.898 176.870 -0.384 0.000 1.004 230 L CA -0.836 53.878 54.840 -0.210 0.000 0.823 230 L CB 1.570 43.566 42.059 -0.105 0.000 1.236 230 L HN 0.421 nan 8.230 nan 0.000 0.415 231 V N 1.449 120.932 119.914 -0.717 0.000 2.953 231 V HA 0.443 4.562 4.120 -0.002 0.000 0.304 231 V C 0.381 176.246 176.094 -0.380 0.000 1.073 231 V CA -0.819 61.081 62.300 -0.666 0.000 1.064 231 V CB 1.116 32.300 31.823 -1.065 0.000 1.047 231 V HN 0.890 nan 8.190 nan 0.000 0.478 232 E N 1.634 121.681 120.200 -0.254 0.000 2.384 232 E HA 0.100 4.449 4.350 -0.002 0.000 0.266 232 E C -0.085 176.448 176.600 -0.111 0.000 1.012 232 E CA -0.295 56.017 56.400 -0.148 0.000 0.901 232 E CB 0.626 30.264 29.700 -0.103 0.000 0.967 232 E HN 0.893 nan 8.360 nan 0.000 0.435 233 T N 5.208 119.730 114.554 -0.053 0.000 2.933 233 T HA 0.029 4.378 4.350 -0.002 0.000 0.306 233 T C 0.192 174.941 174.700 0.082 0.000 1.045 233 T CA 0.329 62.451 62.100 0.037 0.000 1.143 233 T CB 0.129 69.019 68.868 0.037 0.000 1.003 233 T HN 0.460 nan 8.240 nan 0.000 0.540 234 R N 3.060 123.649 120.500 0.148 0.000 2.795 234 R HA 0.617 4.956 4.340 -0.002 0.000 0.275 234 R C -3.264 173.132 176.300 0.159 0.000 0.981 234 R CA -2.485 53.703 56.100 0.146 0.000 0.917 234 R CB 1.512 31.853 30.300 0.069 0.000 1.202 234 R HN 0.280 nan 8.270 nan 0.000 0.469 235 P HA 0.125 nan 4.420 nan 0.000 0.286 235 P C -0.033 177.143 177.300 -0.206 0.000 1.269 235 P CA -0.236 62.670 63.100 -0.322 0.000 0.787 235 P CB 1.833 33.367 31.700 -0.275 0.000 0.920 236 A N 3.530 126.194 122.820 -0.262 0.000 1.969 236 A HA 0.211 4.530 4.320 -0.002 0.000 0.218 236 A C 1.683 179.201 177.584 -0.109 0.000 1.169 236 A CA 1.760 53.721 52.037 -0.127 0.000 0.635 236 A CB -1.314 17.616 19.000 -0.117 0.000 0.810 236 A HN 0.698 nan 8.150 nan 0.000 0.445 237 G N -0.564 108.141 108.800 -0.159 0.000 2.211 237 G HA2 -0.211 3.748 3.960 -0.002 0.000 0.201 237 G HA3 -0.211 3.748 3.960 -0.002 0.000 0.201 237 G C 0.199 175.040 174.900 -0.097 0.000 0.997 237 G CA 0.790 45.825 45.100 -0.108 0.000 0.652 237 G HN 0.839 nan 8.290 nan 0.000 0.500 238 D N -0.717 119.617 120.400 -0.111 0.000 2.501 238 D HA 0.470 5.108 4.640 -0.002 0.000 0.224 238 D C 1.578 177.823 176.300 -0.092 0.000 1.202 238 D CA 0.454 54.405 54.000 -0.081 0.000 0.829 238 D CB 0.009 40.774 40.800 -0.059 0.000 1.023 238 D HN 1.485 nan 8.370 nan 0.000 0.499 239 G N -0.194 108.523 108.800 -0.138 0.000 2.176 239 G HA2 -0.218 3.741 3.960 -0.002 0.000 0.232 239 G HA3 -0.218 3.741 3.960 -0.002 0.000 0.232 239 G C 0.408 175.244 174.900 -0.108 0.000 0.986 239 G CA 0.294 45.328 45.100 -0.110 0.000 0.643 239 G HN 0.837 nan 8.290 nan 0.000 0.522 240 T N -1.695 112.724 114.554 -0.225 0.000 2.940 240 T HA 0.828 5.177 4.350 -0.002 0.000 0.288 240 T C -0.350 174.006 174.700 -0.573 0.000 1.045 240 T CA -0.958 61.026 62.100 -0.194 0.000 1.018 240 T CB 2.424 71.245 68.868 -0.079 0.000 1.151 240 T HN 0.368 nan 8.240 nan 0.000 0.529 241 F N 0.031 119.686 119.950 -0.491 0.000 2.575 241 F HA 0.652 5.178 4.527 -0.001 0.000 0.330 241 F C 0.506 175.767 175.800 -0.898 0.000 1.056 241 F CA -0.877 56.714 58.000 -0.680 0.000 0.964 241 F CB 2.250 40.797 39.000 -0.754 0.000 1.258 241 F HN 0.595 nan 8.300 nan 0.000 0.484 242 Q N 0.857 120.573 119.800 -0.140 0.000 2.495 242 Q HA 0.672 5.011 4.340 -0.002 0.000 0.287 242 Q C -1.505 174.716 176.000 0.369 0.000 1.078 242 Q CA -1.381 54.567 55.803 0.241 0.000 0.793 242 Q CB 3.758 32.668 28.738 0.287 0.000 1.459 242 Q HN 0.527 nan 8.270 nan 0.000 0.422 243 K N 1.133 121.790 120.400 0.429 0.000 2.610 243 K HA 0.342 4.661 4.320 -0.002 0.000 0.267 243 K C -2.094 174.572 176.600 0.111 0.000 0.943 243 K CA -0.530 55.854 56.287 0.161 0.000 0.862 243 K CB 1.664 34.274 32.500 0.184 0.000 1.376 243 K HN 0.780 nan 8.250 nan 0.000 0.412 244 W N 1.281 122.470 121.300 -0.186 0.000 3.031 244 W HA 0.831 5.490 4.660 -0.002 0.000 0.337 244 W C -1.813 174.564 176.519 -0.236 0.000 1.187 244 W CA -1.122 55.994 57.345 -0.382 0.000 1.166 244 W CB 1.534 30.379 29.460 -1.026 0.000 1.437 244 W HN 0.664 nan 8.180 nan 0.000 0.551 245 A N 1.580 124.587 122.820 0.312 0.000 2.359 245 A HA 0.810 5.129 4.320 -0.002 0.000 0.303 245 A C -1.152 176.779 177.584 0.577 0.000 1.066 245 A CA -0.557 51.694 52.037 0.356 0.000 0.730 245 A CB 1.088 20.196 19.000 0.180 0.000 1.211 245 A HN 1.119 nan 8.150 nan 0.000 0.439 246 A N 1.241 124.370 122.820 0.514 0.000 2.356 246 A HA 0.871 5.190 4.320 -0.002 0.000 0.323 246 A C -0.872 176.727 177.584 0.025 0.000 1.119 246 A CA -0.682 51.502 52.037 0.246 0.000 0.790 246 A CB 1.651 20.701 19.000 0.082 0.000 1.273 246 A HN 2.065 nan 8.150 nan 0.000 0.452 247 V N 2.440 122.170 119.914 -0.308 0.000 2.777 247 V HA 0.518 4.637 4.120 -0.002 0.000 0.306 247 V C -1.184 174.617 176.094 -0.489 0.000 1.112 247 V CA -0.453 61.583 62.300 -0.442 0.000 0.917 247 V CB 2.051 33.410 31.823 -0.775 0.000 1.018 247 V HN 0.811 nan 8.190 nan 0.000 0.426 248 V N 7.365 127.070 119.914 -0.348 0.000 2.406 248 V HA 0.562 4.681 4.120 -0.002 0.000 0.272 248 V C 0.202 176.061 176.094 -0.391 0.000 1.043 248 V CA 0.141 62.233 62.300 -0.347 0.000 0.915 248 V CB 1.296 32.980 31.823 -0.232 0.000 0.988 248 V HN 0.934 nan 8.190 nan 0.000 0.466 249 V N 3.810 123.435 119.914 -0.482 0.000 3.046 249 V HA 0.768 4.887 4.120 -0.002 0.000 0.316 249 V C -2.881 173.050 176.094 -0.271 0.000 1.104 249 V CA -3.052 58.961 62.300 -0.479 0.000 1.006 249 V CB 2.124 33.375 31.823 -0.954 0.000 1.058 249 V HN 0.630 nan 8.190 nan 0.000 0.440 250 P HA 0.275 nan 4.420 nan 0.000 0.271 250 P C -0.217 177.056 177.300 -0.046 0.000 1.220 250 P CA 0.283 63.354 63.100 -0.048 0.000 0.768 250 P CB 0.635 32.353 31.700 0.030 0.000 0.848 251 S N 2.525 118.196 115.700 -0.048 0.000 2.546 251 S HA 0.299 4.768 4.470 -0.002 0.000 0.290 251 S C 1.570 176.192 174.600 0.037 0.000 1.290 251 S CA 1.255 59.446 58.200 -0.016 0.000 1.069 251 S CB -0.588 62.610 63.200 -0.004 0.000 0.846 251 S HN 0.898 nan 8.310 nan 0.000 0.495 252 G N 3.047 111.882 108.800 0.057 0.000 2.194 252 G HA2 -0.197 3.762 3.960 -0.002 0.000 0.236 252 G HA3 -0.197 3.762 3.960 -0.002 0.000 0.236 252 G C 0.109 175.070 174.900 0.102 0.000 0.987 252 G CA 0.116 45.265 45.100 0.081 0.000 0.635 252 G HN 0.687 nan 8.290 nan 0.000 0.520 253 E N 0.034 120.301 120.200 0.112 0.000 2.651 253 E HA 0.292 4.641 4.350 -0.002 0.000 0.208 253 E C 1.261 178.020 176.600 0.264 0.000 0.997 253 E CA -0.023 56.482 56.400 0.175 0.000 1.020 253 E CB 0.350 30.169 29.700 0.198 0.000 1.052 253 E HN 0.415 nan 8.360 nan 0.000 0.465 254 E N 1.016 121.333 120.200 0.195 0.000 2.085 254 E HA -0.238 4.111 4.350 -0.002 0.000 0.194 254 E C 1.653 178.482 176.600 0.380 0.000 0.994 254 E CA 1.097 57.632 56.400 0.224 0.000 0.801 254 E CB -0.059 29.771 29.700 0.217 0.000 0.743 254 E HN 0.053 nan 8.360 nan 0.000 0.453 255 Q N 0.127 120.117 119.800 0.317 0.000 2.443 255 Q HA -0.027 4.312 4.340 -0.002 0.000 0.213 255 Q C 1.371 177.501 176.000 0.217 0.000 0.982 255 Q CA 0.924 56.880 55.803 0.255 0.000 0.894 255 Q CB 0.029 28.865 28.738 0.165 0.000 0.947 255 Q HN 0.165 nan 8.270 nan 0.000 0.480 256 R N -1.278 119.360 120.500 0.230 0.000 2.299 256 R HA 0.030 4.369 4.340 -0.002 0.000 0.197 256 R C -0.365 175.889 176.300 -0.077 0.000 0.971 256 R CA 0.171 56.297 56.100 0.043 0.000 1.030 256 R CB 0.399 30.658 30.300 -0.069 0.000 0.932 256 R HN 0.182 nan 8.270 nan 0.000 0.477 257 Y N 0.339 120.738 120.300 0.164 0.000 2.342 257 Y HA 0.215 4.764 4.550 -0.002 0.000 0.334 257 Y C 0.532 176.704 175.900 0.453 0.000 1.067 257 Y CA -0.859 57.404 58.100 0.272 0.000 1.128 257 Y CB 1.829 40.355 38.460 0.111 0.000 1.200 257 Y HN -0.141 nan 8.280 nan 0.000 0.464 258 T N -0.640 114.248 114.554 0.558 0.000 2.886 258 T HA 0.448 4.797 4.350 -0.002 0.000 0.292 258 T C -0.864 173.920 174.700 0.140 0.000 1.012 258 T CA -0.815 61.485 62.100 0.333 0.000 0.982 258 T CB 0.971 69.935 68.868 0.160 0.000 1.018 258 T HN 0.785 nan 8.240 nan 0.000 0.451 259 c N 3.547 121.998 118.600 -0.250 0.000 2.388 259 c HA 0.672 5.241 4.570 -0.002 0.000 0.362 259 c C -0.308 173.674 174.090 -0.180 0.000 1.266 259 c CA -0.241 55.721 56.329 -0.611 0.000 2.028 259 c CB -0.698 41.232 42.510 -0.967 0.000 2.440 259 c HN 1.083 nan 8.230 nan 0.000 0.547 260 H N 3.435 122.351 119.070 -0.257 0.000 2.638 260 H HA 0.626 5.181 4.556 -0.002 0.000 0.317 260 H C -0.881 174.358 175.328 -0.149 0.000 1.006 260 H CA -0.213 55.749 56.048 -0.143 0.000 1.222 260 H CB 1.064 30.777 29.762 -0.082 0.000 1.419 260 H HN 0.514 nan 8.280 nan 0.000 0.489 261 V N 6.040 125.730 119.914 -0.373 0.000 2.459 261 V HA 0.353 4.472 4.120 -0.002 0.000 0.295 261 V C -0.386 175.472 176.094 -0.394 0.000 1.029 261 V CA -0.712 61.385 62.300 -0.338 0.000 0.874 261 V CB 1.584 33.272 31.823 -0.225 0.000 0.985 261 V HN 0.763 nan 8.190 nan 0.000 0.438 262 Q N 3.262 122.873 119.800 -0.315 0.000 2.320 262 Q HA 0.548 4.887 4.340 -0.002 0.000 0.268 262 Q C -1.342 174.600 176.000 -0.096 0.000 1.023 262 Q CA -0.550 55.118 55.803 -0.224 0.000 0.744 262 Q CB 2.344 30.948 28.738 -0.224 0.000 1.246 262 Q HN 0.857 nan 8.270 nan 0.000 0.462 263 H N 0.400 119.364 119.070 -0.177 0.000 2.851 263 H HA 0.131 4.686 4.556 -0.002 0.000 0.372 263 H C 0.390 175.676 175.328 -0.070 0.000 1.158 263 H CA -0.493 55.472 56.048 -0.139 0.000 1.159 263 H CB 1.804 31.464 29.762 -0.169 0.000 1.757 263 H HN 0.683 nan 8.280 nan 0.000 0.546 264 E N 2.459 122.297 120.200 -0.603 0.000 2.070 264 E HA -0.159 4.190 4.350 -0.002 0.000 0.197 264 E C 1.650 178.110 176.600 -0.232 0.000 1.004 264 E CA 1.596 57.770 56.400 -0.378 0.000 0.805 264 E CB -0.435 29.034 29.700 -0.384 0.000 0.744 264 E HN 0.908 nan 8.360 nan 0.000 0.451 265 G N 0.994 109.675 108.800 -0.198 0.000 2.527 265 G HA2 -0.138 3.821 3.960 -0.002 0.000 0.219 265 G HA3 -0.138 3.821 3.960 -0.002 0.000 0.219 265 G C 0.786 175.731 174.900 0.074 0.000 1.117 265 G CA 0.041 45.180 45.100 0.065 0.000 0.759 265 G HN 0.151 nan 8.290 nan 0.000 0.556 266 L N 1.166 122.416 121.223 0.046 0.000 2.371 266 L HA 0.208 4.547 4.340 -0.002 0.000 0.272 266 L C -0.759 176.115 176.870 0.006 0.000 1.124 266 L CA -1.226 53.636 54.840 0.036 0.000 0.816 266 L CB 1.969 44.040 42.059 0.020 0.000 1.129 266 L HN 0.037 nan 8.230 nan 0.000 0.448 267 P HA 0.037 nan 4.420 nan 0.000 0.245 267 P C -0.650 176.652 177.300 0.004 0.000 1.199 267 P CA 0.392 63.496 63.100 0.007 0.000 0.807 267 P CB 0.756 32.464 31.700 0.014 0.000 1.002 268 E N 0.412 120.615 120.200 0.004 0.000 2.397 268 E HA 0.325 4.674 4.350 -0.002 0.000 0.293 268 E C -3.069 173.532 176.600 0.002 0.000 0.930 268 E CA -2.324 54.081 56.400 0.008 0.000 0.793 268 E CB 0.832 30.543 29.700 0.018 0.000 1.259 268 E HN -0.137 nan 8.360 nan 0.000 0.406 269 P HA -0.051 nan 4.420 nan 0.000 0.260 269 P C 0.024 177.327 177.300 0.004 0.000 1.172 269 P CA 0.195 63.263 63.100 -0.053 0.000 0.760 269 P CB 0.485 32.170 31.700 -0.026 0.000 0.773 270 L N 1.465 122.661 121.223 -0.044 0.000 2.399 270 L HA 0.705 5.043 4.340 -0.002 0.000 0.265 270 L C 0.048 176.946 176.870 0.047 0.000 1.089 270 L CA -1.091 53.754 54.840 0.009 0.000 0.802 270 L CB 1.331 43.387 42.059 -0.005 0.000 1.180 270 L HN 0.298 nan 8.230 nan 0.000 0.454 271 M N 3.117 122.757 119.600 0.067 0.000 2.142 271 M HA 0.499 4.978 4.480 -0.002 0.000 0.299 271 M C -1.902 174.425 176.300 0.045 0.000 0.960 271 M CA -0.587 54.759 55.300 0.078 0.000 0.920 271 M CB 1.643 34.298 32.600 0.092 0.000 1.541 271 M HN 0.598 nan 8.290 nan 0.000 0.429 272 L N 4.130 125.362 121.223 0.016 0.000 2.352 272 L HA 0.695 5.034 4.340 -0.002 0.000 0.269 272 L C -0.266 176.668 176.870 0.106 0.000 1.034 272 L CA -0.332 54.535 54.840 0.045 0.000 0.806 272 L CB 1.639 43.712 42.059 0.022 0.000 1.244 272 L HN 0.690 nan 8.230 nan 0.000 0.447 273 R N 0.749 121.348 120.500 0.165 0.000 2.510 273 R HA 0.175 4.514 4.340 -0.002 0.000 0.287 273 R C -1.608 174.859 176.300 0.278 0.000 1.084 273 R CA -0.717 55.539 56.100 0.259 0.000 0.934 273 R CB 0.887 31.300 30.300 0.189 0.000 1.201 273 R HN 0.624 nan 8.270 nan 0.000 0.431 274 W N 5.927 127.352 121.300 0.209 0.000 2.391 274 W HA -0.038 4.621 4.660 -0.002 0.000 0.339 274 W C -0.595 175.967 176.519 0.072 0.000 1.252 274 W CA 0.455 57.888 57.345 0.146 0.000 1.304 274 W CB 0.695 30.241 29.460 0.142 0.000 1.179 274 W HN 0.288 nan 8.180 nan 0.000 0.567 275 K N 6.693 126.597 120.400 -0.827 0.000 2.211 275 K HA 0.192 4.511 4.320 -0.002 0.000 0.275 275 K C 0.171 175.795 176.600 -1.627 0.000 1.024 275 K CA -0.513 55.268 56.287 -0.844 0.000 0.887 275 K CB 1.167 33.410 32.500 -0.427 0.000 1.084 275 K HN 0.617 nan 8.250 nan 0.000 0.463 276 Q N 0.000 119.043 119.800 -1.261 0.000 2.315 276 Q HA 0.000 4.339 4.340 -0.002 0.000 0.214 276 Q CA 0.000 55.099 55.803 -1.173 0.000 1.022 276 Q CB 0.000 28.430 28.738 -0.513 0.000 1.108 276 Q HN 0.000 nan 8.270 nan 0.000 0.481