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 2evl_1_A DATA FIRST_RESID 4 DATA SEQUENCE LAEHLLKPLP ADKQIETGPF LEAVSHLPPF FDCLGSPVFT PIKADISGNI DATA SEQUENCE TKIKAVYDTN PAKFRTLQNI LEVEKEMYGA EWPKVGATLA LMWLKRGLRF DATA SEQUENCE IQVFLQSICD GERDENHPNL IRVNATKAYE MALKKYHGWI VQKIFQAALY DATA SEQUENCE AAPYKSDFLK ALSKXQNVTE EECLEKIRLF LVNYTATIDV IYEMYTQMNA DATA SEQUENCE ELNYKV 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.666 176.870 -0.339 0.000 1.165 4 L CA 0.000 54.603 54.840 -0.395 0.000 0.813 4 L CB 0.000 41.635 42.059 -0.707 0.000 0.961 5 A N -0.243 122.472 122.820 -0.174 0.000 2.238 5 A HA 0.136 4.449 4.320 -0.012 0.000 0.208 5 A C 1.336 178.864 177.584 -0.093 0.000 1.177 5 A CA 0.726 52.749 52.037 -0.024 0.000 0.804 5 A CB -0.355 18.649 19.000 0.006 0.000 0.823 5 A HN 0.441 nan 8.150 nan 0.000 0.482 6 E N 0.080 120.131 120.200 -0.248 0.000 2.435 6 E HA -0.024 4.319 4.350 -0.012 0.000 0.195 6 E C -0.239 175.977 176.600 -0.640 0.000 1.029 6 E CA 0.584 56.710 56.400 -0.456 0.000 0.865 6 E CB -0.002 29.312 29.700 -0.642 0.000 0.833 6 E HN 0.691 nan 8.360 nan 0.000 0.510 7 H N -0.045 118.997 119.070 -0.047 0.000 2.616 7 H HA 0.268 4.816 4.556 -0.014 0.000 0.229 7 H C 0.083 175.498 175.328 0.145 0.000 1.418 7 H CA -0.346 55.678 56.048 -0.040 0.000 1.248 7 H CB -0.299 29.318 29.762 -0.241 0.000 1.822 7 H HN -0.046 nan 8.280 nan 0.000 0.522 8 L N 1.374 122.732 121.223 0.225 0.000 2.485 8 L HA -0.019 4.314 4.340 -0.012 0.000 0.275 8 L C 0.360 177.358 176.870 0.213 0.000 1.207 8 L CA -0.297 54.695 54.840 0.253 0.000 0.855 8 L CB 0.419 42.569 42.059 0.151 0.000 1.114 8 L HN 0.057 nan 8.230 nan 0.000 0.485 9 L N 3.632 124.964 121.223 0.182 0.000 2.439 9 L HA 0.148 4.480 4.340 -0.012 0.000 0.269 9 L C 0.560 177.500 176.870 0.117 0.000 1.179 9 L CA 0.282 55.218 54.840 0.160 0.000 0.828 9 L CB 0.257 42.413 42.059 0.162 0.000 1.106 9 L HN 0.450 nan 8.230 nan 0.000 0.467 10 K N 2.698 123.170 120.400 0.119 0.000 2.286 10 K HA 0.208 4.521 4.320 -0.012 0.000 0.256 10 K C -2.224 174.421 176.600 0.076 0.000 0.999 10 K CA -1.430 54.913 56.287 0.092 0.000 0.908 10 K CB -0.333 32.222 32.500 0.093 0.000 0.981 10 K HN 0.340 nan 8.250 nan 0.000 0.500 11 P HA 0.120 nan 4.420 nan 0.000 0.274 11 P C -0.445 176.882 177.300 0.045 0.000 1.246 11 P CA -0.397 62.728 63.100 0.043 0.000 0.795 11 P CB 0.414 32.134 31.700 0.034 0.000 1.006 12 L N 2.594 123.837 121.223 0.034 0.000 2.416 12 L HA 0.229 4.561 4.340 -0.012 0.000 0.272 12 L C -1.407 175.479 176.870 0.028 0.000 1.161 12 L CA -1.489 53.370 54.840 0.031 0.000 0.845 12 L CB -0.432 41.639 42.059 0.020 0.000 1.119 12 L HN 0.344 nan 8.230 nan 0.000 0.464 13 P HA 0.109 nan 4.420 nan 0.000 0.274 13 P C 0.261 177.573 177.300 0.019 0.000 1.256 13 P CA -0.474 62.641 63.100 0.026 0.000 0.795 13 P CB 0.818 32.535 31.700 0.029 0.000 1.038 14 A N 1.359 124.189 122.820 0.017 0.000 1.948 14 A HA -0.224 4.089 4.320 -0.012 0.000 0.220 14 A C 1.514 179.105 177.584 0.011 0.000 1.177 14 A CA 2.262 54.307 52.037 0.013 0.000 0.636 14 A CB -1.423 17.584 19.000 0.012 0.000 0.815 14 A HN 0.700 nan 8.150 nan 0.000 0.449 15 D N -1.903 118.505 120.400 0.012 0.000 2.349 15 D HA -0.005 4.628 4.640 -0.012 0.000 0.224 15 D C 0.611 176.917 176.300 0.010 0.000 1.029 15 D CA 0.562 54.568 54.000 0.010 0.000 0.879 15 D CB -0.416 40.390 40.800 0.011 0.000 0.906 15 D HN 0.486 nan 8.370 nan 0.000 0.528 16 K N -1.067 119.340 120.400 0.011 0.000 3.341 16 K HA -0.152 4.161 4.320 -0.012 0.000 0.305 16 K C -0.562 176.042 176.600 0.007 0.000 1.270 16 K CA 0.606 56.899 56.287 0.009 0.000 0.897 16 K CB -0.876 31.629 32.500 0.007 0.000 1.264 16 K HN 0.277 nan 8.250 nan 0.000 0.468 17 Q N 0.401 120.207 119.800 0.010 0.000 2.267 17 Q HA 0.334 4.667 4.340 -0.012 0.000 0.255 17 Q C 0.163 176.170 176.000 0.010 0.000 0.923 17 Q CA 0.076 55.884 55.803 0.008 0.000 0.925 17 Q CB 0.808 29.555 28.738 0.015 0.000 1.195 17 Q HN 0.258 nan 8.270 nan 0.000 0.417 18 I N 2.130 122.694 120.570 -0.009 0.000 2.312 18 I HA 0.133 4.296 4.170 -0.012 0.000 0.290 18 I C 0.484 176.602 176.117 0.003 0.000 1.008 18 I CA -0.363 60.930 61.300 -0.013 0.000 1.226 18 I CB 0.950 38.890 38.000 -0.100 0.000 1.371 18 I HN 0.345 nan 8.210 nan 0.000 0.468 19 E N 4.031 124.260 120.200 0.048 0.000 2.376 19 E HA 0.028 4.371 4.350 -0.012 0.000 0.266 19 E C 0.661 177.294 176.600 0.054 0.000 1.009 19 E CA 0.014 56.452 56.400 0.063 0.000 0.902 19 E CB 0.962 30.710 29.700 0.080 0.000 0.972 19 E HN 0.592 nan 8.360 nan 0.000 0.439 20 T N 2.355 116.909 114.554 0.001 0.000 2.737 20 T HA -0.120 4.222 4.350 -0.012 0.000 0.265 20 T C 1.711 176.278 174.700 -0.222 0.000 1.038 20 T CA 1.154 63.191 62.100 -0.105 0.000 1.144 20 T CB -0.225 68.521 68.868 -0.203 0.000 0.866 20 T HN 0.713 nan 8.240 nan 0.000 0.434 21 G N 2.397 110.969 108.800 -0.381 0.000 2.453 21 G HA2 -0.127 3.825 3.960 -0.012 0.000 0.215 21 G HA3 -0.127 3.825 3.960 -0.012 0.000 0.215 21 G C -0.668 174.196 174.900 -0.061 0.000 1.201 21 G CA 0.575 45.480 45.100 -0.326 0.000 0.784 21 G HN 0.400 nan 8.290 nan 0.000 0.545 22 P HA -0.116 nan 4.420 nan 0.000 0.215 22 P C 1.613 178.975 177.300 0.102 0.000 1.153 22 P CA 0.671 63.817 63.100 0.077 0.000 0.853 22 P CB -0.143 31.617 31.700 0.100 0.000 0.788 23 F N 0.393 120.343 119.950 -0.000 0.000 2.091 23 F HA -0.211 4.305 4.527 -0.018 0.000 0.299 23 F C 1.953 177.766 175.800 0.022 0.000 1.103 23 F CA 1.619 59.633 58.000 0.025 0.000 1.228 23 F CB -0.971 38.035 39.000 0.009 0.000 0.984 23 F HN -0.250 nan 8.300 nan 0.000 0.477 24 L N -0.048 121.133 121.223 -0.070 0.000 2.056 24 L HA -0.178 4.155 4.340 -0.012 0.000 0.207 24 L C 2.625 179.386 176.870 -0.182 0.000 1.078 24 L CA 1.534 56.272 54.840 -0.169 0.000 0.749 24 L CB -0.926 41.099 42.059 -0.056 0.000 0.901 24 L HN 0.198 nan 8.230 nan 0.000 0.433 25 E N 0.816 120.949 120.200 -0.112 0.000 2.058 25 E HA -0.261 4.081 4.350 -0.012 0.000 0.194 25 E C 2.140 178.652 176.600 -0.146 0.000 0.997 25 E CA 1.726 58.057 56.400 -0.115 0.000 0.801 25 E CB 0.051 29.744 29.700 -0.012 0.000 0.746 25 E HN 0.435 nan 8.360 nan 0.000 0.450 26 A N 0.812 123.612 122.820 -0.034 0.000 1.858 26 A HA -0.157 4.155 4.320 -0.012 0.000 0.216 26 A C 2.478 180.097 177.584 0.058 0.000 1.190 26 A CA 2.321 54.425 52.037 0.112 0.000 0.617 26 A CB -0.927 18.134 19.000 0.102 0.000 0.827 26 A HN 0.274 nan 8.150 nan 0.000 0.443 27 V N -1.082 118.733 119.914 -0.166 0.000 2.970 27 V HA -0.092 4.021 4.120 -0.012 0.000 0.260 27 V C 2.218 178.276 176.094 -0.060 0.000 1.100 27 V CA 2.036 64.275 62.300 -0.102 0.000 1.122 27 V CB -1.151 30.500 31.823 -0.287 0.000 0.721 27 V HN 0.704 nan 8.190 nan 0.000 0.483 28 S N -0.110 115.485 115.700 -0.175 0.000 2.507 28 S HA -0.194 4.269 4.470 -0.012 0.000 0.235 28 S C 1.708 176.179 174.600 -0.215 0.000 0.988 28 S CA 1.206 59.285 58.200 -0.200 0.000 0.944 28 S CB -1.022 62.008 63.200 -0.283 0.000 0.762 28 S HN 0.803 nan 8.310 nan 0.000 0.526 29 H N 0.731 119.808 119.070 0.012 0.000 2.551 29 H HA 0.305 4.853 4.556 -0.013 0.000 0.266 29 H C 1.716 177.171 175.328 0.212 0.000 0.977 29 H CA 0.631 56.708 56.048 0.049 0.000 1.163 29 H CB 0.013 29.778 29.762 0.005 0.000 1.381 29 H HN 0.437 nan 8.280 nan 0.000 0.581 30 L N 0.471 121.864 121.223 0.284 0.000 2.102 30 L HA -0.004 4.329 4.340 -0.012 0.000 0.202 30 L C -0.360 176.756 176.870 0.410 0.000 1.076 30 L CA 0.492 55.526 54.840 0.325 0.000 0.761 30 L CB -1.430 40.768 42.059 0.232 0.000 0.921 30 L HN 0.126 nan 8.230 nan 0.000 0.444 31 P HA -0.157 nan 4.420 nan 0.000 0.216 31 P C -1.369 176.167 177.300 0.393 0.000 1.157 31 P CA 1.715 65.069 63.100 0.424 0.000 0.880 31 P CB -1.165 30.654 31.700 0.198 0.000 0.791 32 P HA -0.140 nan 4.420 nan 0.000 0.221 32 P C 1.101 178.400 177.300 -0.002 0.000 1.145 32 P CA 1.092 64.232 63.100 0.067 0.000 0.795 32 P CB -0.659 31.015 31.700 -0.045 0.000 0.775 33 F N -1.988 117.958 119.950 -0.005 0.000 2.202 33 F HA -0.138 4.384 4.527 -0.008 0.000 0.301 33 F C 1.879 177.578 175.800 -0.168 0.000 1.082 33 F CA 1.169 59.088 58.000 -0.134 0.000 1.313 33 F CB -1.176 37.672 39.000 -0.253 0.000 1.024 33 F HN -0.140 nan 8.300 nan 0.000 0.495 34 F N 0.315 120.346 119.950 0.133 0.000 2.408 34 F HA -0.190 4.330 4.527 -0.013 0.000 0.300 34 F C 1.903 177.722 175.800 0.033 0.000 1.090 34 F CA 1.048 59.062 58.000 0.022 0.000 1.427 34 F CB -0.641 38.397 39.000 0.064 0.000 1.070 34 F HN -0.038 nan 8.300 nan 0.000 0.549 35 D N -1.304 119.207 120.400 0.184 0.000 2.371 35 D HA -0.039 4.594 4.640 -0.012 0.000 0.221 35 D C 1.201 177.547 176.300 0.076 0.000 0.986 35 D CA 0.771 54.843 54.000 0.120 0.000 0.899 35 D CB -0.193 40.647 40.800 0.066 0.000 0.902 35 D HN 0.304 nan 8.370 nan 0.000 0.530 36 C N -0.030 119.296 119.300 0.044 0.000 3.240 36 C HA 0.302 4.755 4.460 -0.012 0.000 0.271 36 C C 1.626 176.634 174.990 0.031 0.000 1.534 36 C CA -0.497 58.535 59.018 0.024 0.000 1.796 36 C CB -0.741 26.985 27.740 -0.022 0.000 2.892 36 C HN 0.102 nan 8.230 nan 0.000 0.566 37 L N 1.495 122.718 121.223 -0.001 0.000 2.591 37 L HA 0.312 4.645 4.340 -0.012 0.000 0.228 37 L C 1.878 178.829 176.870 0.135 0.000 1.133 37 L CA 1.730 56.549 54.840 -0.034 0.000 0.880 37 L CB -0.708 41.024 42.059 -0.545 0.000 1.033 37 L HN 0.568 nan 8.230 nan 0.000 0.450 38 G N -1.261 107.642 108.800 0.170 0.000 2.131 38 G HA2 -0.219 3.734 3.960 -0.012 0.000 0.223 38 G HA3 -0.219 3.734 3.960 -0.012 0.000 0.223 38 G C 0.319 175.346 174.900 0.211 0.000 0.990 38 G CA 0.226 45.428 45.100 0.170 0.000 0.671 38 G HN 0.410 nan 8.290 nan 0.000 0.521 39 S N -0.347 115.551 115.700 0.330 0.000 2.543 39 S HA 0.726 5.188 4.470 -0.012 0.000 0.271 39 S C -1.649 173.068 174.600 0.194 0.000 1.148 39 S CA -0.280 58.054 58.200 0.222 0.000 0.914 39 S CB 2.072 65.346 63.200 0.125 0.000 1.096 39 S HN 0.001 nan 8.310 nan 0.000 0.471 40 P HA 0.059 nan 4.420 nan 0.000 0.237 40 P C 1.358 178.624 177.300 -0.057 0.000 1.178 40 P CA 0.361 63.478 63.100 0.028 0.000 0.766 40 P CB -0.010 31.691 31.700 0.003 0.000 0.876 41 V N -0.683 119.121 119.914 -0.183 0.000 2.568 41 V HA -0.209 3.904 4.120 -0.012 0.000 0.253 41 V C 1.957 177.821 176.094 -0.383 0.000 1.072 41 V CA 1.696 63.787 62.300 -0.348 0.000 1.084 41 V CB -1.469 30.033 31.823 -0.536 0.000 0.676 41 V HN -0.005 nan 8.190 nan 0.000 0.469 42 F N -0.110 119.847 119.950 0.013 0.000 2.780 42 F HA 0.009 4.529 4.527 -0.011 0.000 0.299 42 F C 2.277 178.051 175.800 -0.043 0.000 1.146 42 F CA 0.760 58.777 58.000 0.029 0.000 1.428 42 F CB -1.161 37.958 39.000 0.199 0.000 1.115 42 F HN 0.043 nan 8.300 nan 0.000 0.583 43 T N 0.950 115.550 114.554 0.076 0.000 2.777 43 T HA -0.092 4.251 4.350 -0.012 0.000 0.266 43 T C -0.368 174.303 174.700 -0.049 0.000 1.040 43 T CA 1.377 63.491 62.100 0.024 0.000 1.141 43 T CB -1.019 67.856 68.868 0.013 0.000 0.868 43 T HN 0.108 nan 8.240 nan 0.000 0.444 44 P HA 0.094 nan 4.420 nan 0.000 0.218 44 P C 1.357 178.568 177.300 -0.147 0.000 1.149 44 P CA 0.724 63.759 63.100 -0.108 0.000 0.817 44 P CB -0.130 31.501 31.700 -0.114 0.000 0.785 45 I N -0.162 120.302 120.570 -0.177 0.000 2.179 45 I HA -0.247 3.916 4.170 -0.012 0.000 0.242 45 I C 2.512 178.358 176.117 -0.452 0.000 1.088 45 I CA 1.477 62.598 61.300 -0.297 0.000 1.357 45 I CB -0.428 37.390 38.000 -0.304 0.000 1.051 45 I HN -0.088 nan 8.210 nan 0.000 0.409 46 K N 1.255 121.368 120.400 -0.477 0.000 2.063 46 K HA -0.236 4.077 4.320 -0.012 0.000 0.208 46 K C 2.134 178.630 176.600 -0.173 0.000 1.048 46 K CA 1.677 57.749 56.287 -0.358 0.000 0.928 46 K CB -0.123 32.309 32.500 -0.113 0.000 0.713 46 K HN 0.328 nan 8.250 nan 0.000 0.442 47 A N 1.334 124.074 122.820 -0.134 0.000 1.930 47 A HA -0.207 4.105 4.320 -0.012 0.000 0.217 47 A C 1.973 179.501 177.584 -0.093 0.000 1.175 47 A CA 1.854 53.837 52.037 -0.090 0.000 0.627 47 A CB -0.578 18.373 19.000 -0.081 0.000 0.815 47 A HN 0.567 nan 8.150 nan 0.000 0.443 48 D N -0.033 120.294 120.400 -0.121 0.000 2.097 48 D HA -0.117 4.516 4.640 -0.012 0.000 0.197 48 D C 1.915 178.180 176.300 -0.058 0.000 0.984 48 D CA 1.386 55.323 54.000 -0.105 0.000 0.826 48 D CB -0.044 40.682 40.800 -0.122 0.000 0.973 48 D HN 0.494 nan 8.370 nan 0.000 0.460 49 I N 0.558 121.090 120.570 -0.064 0.000 2.163 49 I HA -0.227 3.936 4.170 -0.012 0.000 0.240 49 I C 2.730 178.856 176.117 0.016 0.000 1.081 49 I CA 0.648 61.949 61.300 0.002 0.000 1.353 49 I CB -0.292 37.717 38.000 0.014 0.000 1.054 49 I HN -0.062 nan 8.210 nan 0.000 0.407 50 S N 0.794 116.489 115.700 -0.007 0.000 2.368 50 S HA -0.140 4.322 4.470 -0.012 0.000 0.225 50 S C 2.124 176.723 174.600 -0.002 0.000 1.030 50 S CA 1.456 59.656 58.200 0.001 0.000 0.999 50 S CB -0.776 62.420 63.200 -0.007 0.000 0.844 50 S HN 0.651 nan 8.310 nan 0.000 0.459 51 G N 2.380 111.170 108.800 -0.018 0.000 2.440 51 G HA2 -0.250 3.703 3.960 -0.012 0.000 0.218 51 G HA3 -0.250 3.703 3.960 -0.012 0.000 0.218 51 G C 1.395 176.295 174.900 -0.000 0.000 1.154 51 G CA 0.846 45.935 45.100 -0.018 0.000 0.767 51 G HN 0.411 nan 8.290 nan 0.000 0.552 52 N N 0.589 119.297 118.700 0.013 0.000 2.142 52 N HA -0.013 4.720 4.740 -0.012 0.000 0.186 52 N C 2.298 177.843 175.510 0.059 0.000 1.023 52 N CA 0.674 53.751 53.050 0.045 0.000 0.852 52 N CB -0.227 38.305 38.487 0.075 0.000 0.998 52 N HN 0.343 nan 8.380 nan 0.000 0.424 53 I N 0.880 121.483 120.570 0.054 0.000 2.151 53 I HA -0.285 3.878 4.170 -0.012 0.000 0.243 53 I C 2.029 178.170 176.117 0.039 0.000 1.080 53 I CA 1.184 62.513 61.300 0.049 0.000 1.339 53 I CB -0.593 37.417 38.000 0.018 0.000 1.039 53 I HN 0.111 nan 8.210 nan 0.000 0.409 54 T N 0.543 115.112 114.554 0.025 0.000 2.720 54 T HA -0.200 4.143 4.350 -0.012 0.000 0.268 54 T C 1.911 176.630 174.700 0.032 0.000 1.037 54 T CA 1.371 63.486 62.100 0.024 0.000 1.144 54 T CB -0.154 68.721 68.868 0.012 0.000 0.864 54 T HN 0.296 nan 8.240 nan 0.000 0.444 55 K N 0.364 120.781 120.400 0.029 0.000 2.063 55 K HA -0.020 4.293 4.320 -0.012 0.000 0.208 55 K C 2.161 178.781 176.600 0.033 0.000 1.048 55 K CA 1.231 57.535 56.287 0.029 0.000 0.928 55 K CB -0.296 32.219 32.500 0.026 0.000 0.713 55 K HN 0.351 nan 8.250 nan 0.000 0.442 56 I N 0.851 121.450 120.570 0.049 0.000 2.252 56 I HA -0.242 3.921 4.170 -0.012 0.000 0.245 56 I C 2.341 178.498 176.117 0.066 0.000 1.102 56 I CA 0.905 62.236 61.300 0.051 0.000 1.385 56 I CB -0.155 37.899 38.000 0.090 0.000 1.064 56 I HN 0.005 nan 8.210 nan 0.000 0.414 57 K N 1.862 122.311 120.400 0.082 0.000 2.063 57 K HA -0.149 4.164 4.320 -0.012 0.000 0.208 57 K C 2.011 178.700 176.600 0.149 0.000 1.048 57 K CA 1.919 58.286 56.287 0.132 0.000 0.928 57 K CB -0.464 32.090 32.500 0.091 0.000 0.713 57 K HN 0.295 nan 8.250 nan 0.000 0.442 58 A N -0.183 122.686 122.820 0.081 0.000 1.969 58 A HA -0.045 4.268 4.320 -0.012 0.000 0.218 58 A C 2.307 179.916 177.584 0.041 0.000 1.169 58 A CA 1.567 53.640 52.037 0.060 0.000 0.635 58 A CB -0.523 18.501 19.000 0.040 0.000 0.810 58 A HN 0.127 nan 8.150 nan 0.000 0.445 59 V N -1.433 118.478 119.914 -0.004 0.000 2.323 59 V HA -0.237 3.875 4.120 -0.012 0.000 0.244 59 V C 2.310 178.309 176.094 -0.157 0.000 1.041 59 V CA 1.929 64.146 62.300 -0.138 0.000 1.025 59 V CB -0.993 30.657 31.823 -0.289 0.000 0.656 59 V HN 0.709 nan 8.190 nan 0.000 0.451 60 Y N 1.785 121.989 120.300 -0.161 0.000 2.114 60 Y HA -0.293 4.252 4.550 -0.009 0.000 0.282 60 Y C 2.257 178.242 175.900 0.143 0.000 1.165 60 Y CA 2.134 60.257 58.100 0.038 0.000 1.148 60 Y CB -0.451 38.046 38.460 0.062 0.000 0.972 60 Y HN 0.334 nan 8.280 nan 0.000 0.504 61 D N -0.914 119.501 120.400 0.024 0.000 2.264 61 D HA -0.127 4.506 4.640 -0.012 0.000 0.208 61 D C 2.221 178.499 176.300 -0.037 0.000 0.966 61 D CA 1.702 55.665 54.000 -0.062 0.000 0.864 61 D CB -0.455 40.368 40.800 0.039 0.000 0.933 61 D HN 0.610 nan 8.370 nan 0.000 0.499 62 T N -2.460 112.120 114.554 0.043 0.000 3.023 62 T HA -0.065 4.278 4.350 -0.012 0.000 0.266 62 T C 0.859 175.610 174.700 0.085 0.000 1.093 62 T CA 0.304 62.451 62.100 0.078 0.000 1.129 62 T CB 0.254 69.200 68.868 0.130 0.000 0.899 62 T HN -0.132 nan 8.240 nan 0.000 0.491 63 N N 0.761 119.531 118.700 0.116 0.000 3.153 63 N HA 0.259 4.992 4.740 -0.012 0.000 0.208 63 N C -2.895 172.598 175.510 -0.029 0.000 1.462 63 N CA -1.281 51.781 53.050 0.019 0.000 0.754 63 N CB 1.454 39.910 38.487 -0.051 0.000 1.558 63 N HN -0.088 nan 8.380 nan 0.000 0.605 64 P HA -0.081 nan 4.420 nan 0.000 0.216 64 P C 1.030 178.301 177.300 -0.048 0.000 1.150 64 P CA 1.374 64.225 63.100 -0.414 0.000 0.843 64 P CB 0.440 31.888 31.700 -0.421 0.000 0.787 65 A N -0.420 122.368 122.820 -0.053 0.000 1.898 65 A HA -0.147 4.166 4.320 -0.012 0.000 0.214 65 A C 2.257 179.808 177.584 -0.055 0.000 1.183 65 A CA 1.530 53.554 52.037 -0.021 0.000 0.622 65 A CB -1.027 17.949 19.000 -0.040 0.000 0.824 65 A HN 0.105 nan 8.150 nan 0.000 0.444 66 K N -1.688 118.606 120.400 -0.177 0.000 2.148 66 K HA -0.067 4.246 4.320 -0.012 0.000 0.204 66 K C -0.085 176.288 176.600 -0.377 0.000 1.050 66 K CA 1.141 57.209 56.287 -0.366 0.000 0.942 66 K CB -0.139 31.971 32.500 -0.651 0.000 0.724 66 K HN 0.379 nan 8.250 nan 0.000 0.446 67 F N 0.407 120.409 119.950 0.087 0.000 2.850 67 F HA 0.334 4.853 4.527 -0.013 0.000 0.306 67 F C 1.405 177.367 175.800 0.270 0.000 1.162 67 F CA -0.620 57.483 58.000 0.173 0.000 1.327 67 F CB 0.164 39.303 39.000 0.231 0.000 0.953 67 F HN -0.066 nan 8.300 nan 0.000 0.507 68 R N 0.426 121.108 120.500 0.304 0.000 2.103 68 R HA -0.121 4.212 4.340 -0.012 0.000 0.242 68 R C 0.823 177.250 176.300 0.211 0.000 1.142 68 R CA 1.779 58.047 56.100 0.280 0.000 0.960 68 R CB -0.085 30.306 30.300 0.151 0.000 0.858 68 R HN 0.378 nan 8.270 nan 0.000 0.439 69 T N -3.694 110.955 114.554 0.159 0.000 2.942 69 T HA 0.294 4.637 4.350 -0.012 0.000 0.289 69 T C 1.328 176.080 174.700 0.087 0.000 1.044 69 T CA -0.937 61.217 62.100 0.091 0.000 1.023 69 T CB 1.542 70.444 68.868 0.056 0.000 1.123 69 T HN 0.023 nan 8.240 nan 0.000 0.512 70 L N 0.307 121.534 121.223 0.006 0.000 2.046 70 L HA -0.094 4.239 4.340 -0.012 0.000 0.208 70 L C 3.016 179.897 176.870 0.018 0.000 1.077 70 L CA 1.548 56.374 54.840 -0.022 0.000 0.747 70 L CB -0.711 41.255 42.059 -0.154 0.000 0.896 70 L HN 0.768 nan 8.230 nan 0.000 0.432 71 Q N 1.007 120.811 119.800 0.007 0.000 2.077 71 Q HA -0.239 4.094 4.340 -0.012 0.000 0.206 71 Q C 1.902 177.928 176.000 0.044 0.000 0.989 71 Q CA 2.065 57.874 55.803 0.011 0.000 0.853 71 Q CB -0.222 28.517 28.738 0.002 0.000 0.907 71 Q HN 0.370 nan 8.270 nan 0.000 0.418 72 N N -0.014 118.731 118.700 0.074 0.000 2.094 72 N HA -0.168 4.565 4.740 -0.012 0.000 0.191 72 N C 1.735 177.371 175.510 0.210 0.000 1.023 72 N CA 1.698 54.811 53.050 0.105 0.000 0.857 72 N CB -0.389 38.171 38.487 0.122 0.000 1.013 72 N HN 0.387 nan 8.380 nan 0.000 0.426 73 I N 0.188 120.934 120.570 0.293 0.000 2.127 73 I HA -0.276 3.887 4.170 -0.012 0.000 0.241 73 I C 1.823 178.092 176.117 0.254 0.000 1.075 73 I CA 0.961 62.472 61.300 0.353 0.000 1.334 73 I CB -0.277 37.832 38.000 0.180 0.000 1.040 73 I HN 0.052 nan 8.210 nan 0.000 0.405 74 L N 0.686 122.006 121.223 0.161 0.000 2.083 74 L HA -0.221 4.112 4.340 -0.012 0.000 0.209 74 L C 2.645 179.523 176.870 0.013 0.000 1.083 74 L CA 1.929 56.883 54.840 0.190 0.000 0.752 74 L CB -0.849 41.263 42.059 0.089 0.000 0.899 74 L HN 0.410 nan 8.230 nan 0.000 0.433 75 E N -1.305 118.870 120.200 -0.041 0.000 2.112 75 E HA -0.106 4.237 4.350 -0.012 0.000 0.190 75 E C 2.095 178.603 176.600 -0.154 0.000 0.979 75 E CA 1.143 57.449 56.400 -0.157 0.000 0.814 75 E CB -0.447 29.195 29.700 -0.096 0.000 0.762 75 E HN 0.256 nan 8.360 nan 0.000 0.460 76 V N 2.035 121.934 119.914 -0.026 0.000 2.295 76 V HA -0.233 3.880 4.120 -0.012 0.000 0.246 76 V C 2.267 178.376 176.094 0.024 0.000 1.049 76 V CA 2.268 64.568 62.300 -0.000 0.000 1.024 76 V CB -0.500 31.357 31.823 0.056 0.000 0.648 76 V HN 0.280 nan 8.190 nan 0.000 0.447 77 E N -0.173 120.106 120.200 0.132 0.000 2.106 77 E HA -0.251 4.092 4.350 -0.012 0.000 0.192 77 E C 2.268 178.800 176.600 -0.113 0.000 0.984 77 E CA 1.150 57.699 56.400 0.249 0.000 0.806 77 E CB -0.131 29.864 29.700 0.493 0.000 0.750 77 E HN 0.523 nan 8.360 nan 0.000 0.458 78 K N 1.274 121.166 120.400 -0.846 0.000 2.009 78 K HA -0.271 4.042 4.320 -0.012 0.000 0.210 78 K C 2.146 178.454 176.600 -0.487 0.000 1.049 78 K CA 1.795 57.270 56.287 -1.353 0.000 0.929 78 K CB 0.007 31.513 32.500 -1.656 0.000 0.714 78 K HN -0.107 nan 8.250 nan 0.000 0.440 79 E N 0.769 120.773 120.200 -0.327 0.000 2.051 79 E HA -0.190 4.153 4.350 -0.012 0.000 0.192 79 E C 1.991 178.514 176.600 -0.127 0.000 0.991 79 E CA 1.621 57.912 56.400 -0.183 0.000 0.799 79 E CB -0.169 29.440 29.700 -0.152 0.000 0.748 79 E HN 0.349 nan 8.360 nan 0.000 0.449 80 M N -1.154 118.371 119.600 -0.126 0.000 2.159 80 M HA -0.161 4.312 4.480 -0.012 0.000 0.263 80 M C 0.954 177.095 176.300 -0.266 0.000 1.063 80 M CA 1.539 56.712 55.300 -0.211 0.000 1.110 80 M CB 0.043 32.476 32.600 -0.278 0.000 1.374 80 M HN 0.220 nan 8.290 nan 0.000 0.411 81 Y N -1.051 119.254 120.300 0.009 0.000 2.462 81 Y HA 0.282 4.825 4.550 -0.012 0.000 0.253 81 Y C 1.668 177.611 175.900 0.071 0.000 1.095 81 Y CA 0.398 58.541 58.100 0.072 0.000 1.283 81 Y CB -0.121 38.439 38.460 0.166 0.000 1.138 81 Y HN 0.425 nan 8.280 nan 0.000 0.522 82 G N 1.483 110.380 108.800 0.161 0.000 2.646 82 G HA2 -0.463 3.490 3.960 -0.012 0.000 0.324 82 G HA3 -0.463 3.490 3.960 -0.012 0.000 0.324 82 G C 1.515 176.535 174.900 0.201 0.000 1.195 82 G CA 1.074 46.249 45.100 0.125 0.000 0.976 82 G HN 0.593 nan 8.290 nan 0.000 0.546 83 A N -0.355 122.563 122.820 0.163 0.000 2.067 83 A HA 0.360 4.673 4.320 -0.012 0.000 0.217 83 A C 2.042 179.716 177.584 0.150 0.000 1.156 83 A CA 2.140 54.263 52.037 0.143 0.000 0.683 83 A CB -0.252 18.804 19.000 0.093 0.000 0.808 83 A HN 0.666 nan 8.150 nan 0.000 0.455 84 E N -1.675 118.629 120.200 0.173 0.000 2.299 84 E HA 0.003 4.346 4.350 -0.012 0.000 0.193 84 E C 0.315 176.974 176.600 0.098 0.000 0.998 84 E CA -0.046 56.418 56.400 0.106 0.000 0.851 84 E CB -0.081 29.676 29.700 0.096 0.000 0.795 84 E HN 0.726 nan 8.360 nan 0.000 0.492 85 W N 2.824 124.125 121.300 0.002 0.000 2.190 85 W HA 0.122 4.774 4.660 -0.014 0.000 0.330 85 W C -1.571 174.947 176.519 -0.001 0.000 1.299 85 W CA -1.715 55.620 57.345 -0.017 0.000 1.215 85 W CB 0.850 30.340 29.460 0.050 0.000 1.147 85 W HN -0.057 nan 8.180 nan 0.000 0.563 86 P HA -0.014 nan 4.420 nan 0.000 0.255 86 P C -0.003 176.942 177.300 -0.591 0.000 1.248 86 P CA 0.565 62.804 63.100 -1.436 0.000 0.807 86 P CB 0.194 30.975 31.700 -1.531 0.000 1.150 87 K N 1.516 121.733 120.400 -0.304 0.000 3.192 87 K HA 0.280 4.593 4.320 -0.012 0.000 0.269 87 K C -0.338 176.166 176.600 -0.160 0.000 1.270 87 K CA -0.185 56.003 56.287 -0.164 0.000 1.249 87 K CB -0.520 31.898 32.500 -0.136 0.000 1.528 87 K HN 0.004 nan 8.250 nan 0.000 0.360 88 V N -3.440 116.348 119.914 -0.210 0.000 3.204 88 V HA 0.746 4.859 4.120 -0.012 0.000 0.298 88 V C 0.263 176.212 176.094 -0.242 0.000 1.328 88 V CA -0.489 61.640 62.300 -0.285 0.000 1.035 88 V CB 0.942 32.394 31.823 -0.620 0.000 1.095 88 V HN 0.480 nan 8.190 nan 0.000 0.442 89 G N 1.641 110.317 108.800 -0.206 0.000 2.578 89 G HA2 0.069 4.022 3.960 -0.012 0.000 0.275 89 G HA3 0.069 4.022 3.960 -0.012 0.000 0.275 89 G C 1.097 175.997 174.900 -0.001 0.000 1.271 89 G CA 1.340 46.396 45.100 -0.074 0.000 0.941 89 G HN 2.452 nan 8.290 nan 0.000 0.564 90 A N -1.967 120.869 122.820 0.026 0.000 1.972 90 A HA 0.096 4.409 4.320 -0.012 0.000 0.219 90 A C 2.606 180.242 177.584 0.086 0.000 1.169 90 A CA 3.056 55.114 52.037 0.035 0.000 0.635 90 A CB -0.966 18.019 19.000 -0.025 0.000 0.810 90 A HN 1.344 nan 8.150 nan 0.000 0.446 91 T N -0.007 114.615 114.554 0.114 0.000 2.746 91 T HA -0.148 4.195 4.350 -0.012 0.000 0.267 91 T C 1.815 176.585 174.700 0.116 0.000 1.039 91 T CA 1.594 63.778 62.100 0.141 0.000 1.142 91 T CB -0.324 68.621 68.868 0.129 0.000 0.866 91 T HN 0.338 nan 8.240 nan 0.000 0.444 92 L N 1.303 122.551 121.223 0.041 0.000 2.056 92 L HA 0.161 4.494 4.340 -0.012 0.000 0.207 92 L C 2.619 179.594 176.870 0.175 0.000 1.078 92 L CA 1.769 56.663 54.840 0.090 0.000 0.749 92 L CB -1.096 41.008 42.059 0.075 0.000 0.901 92 L HN 0.215 nan 8.230 nan 0.000 0.433 93 A N -0.578 122.317 122.820 0.126 0.000 1.883 93 A HA -0.237 4.076 4.320 -0.012 0.000 0.217 93 A C 2.242 179.901 177.584 0.124 0.000 1.186 93 A CA 2.128 54.242 52.037 0.129 0.000 0.624 93 A CB -1.058 17.990 19.000 0.081 0.000 0.822 93 A HN 0.474 nan 8.150 nan 0.000 0.444 94 L N -1.084 120.199 121.223 0.099 0.000 2.217 94 L HA 0.018 4.351 4.340 -0.012 0.000 0.211 94 L C 2.353 179.108 176.870 -0.191 0.000 1.107 94 L CA 1.897 56.768 54.840 0.051 0.000 0.783 94 L CB -0.391 41.747 42.059 0.132 0.000 0.919 94 L HN 0.525 nan 8.230 nan 0.000 0.442 95 M N -2.099 117.340 119.600 -0.268 0.000 2.117 95 M HA -0.252 4.221 4.480 -0.012 0.000 0.262 95 M C 1.886 177.788 176.300 -0.664 0.000 1.065 95 M CA 2.099 56.962 55.300 -0.728 0.000 1.114 95 M CB -0.197 32.072 32.600 -0.551 0.000 1.361 95 M HN 0.351 nan 8.290 nan 0.000 0.408 96 W N -0.354 120.780 121.300 -0.276 0.000 2.494 96 W HA -0.057 4.597 4.660 -0.010 0.000 0.286 96 W C 1.983 178.423 176.519 -0.132 0.000 1.218 96 W CA 0.048 57.266 57.345 -0.212 0.000 1.313 96 W CB -0.390 28.989 29.460 -0.135 0.000 1.105 96 W HN 0.196 nan 8.180 nan 0.000 0.561 97 L N 2.239 123.531 121.223 0.115 0.000 2.012 97 L HA -0.237 4.095 4.340 -0.012 0.000 0.210 97 L C 2.504 179.428 176.870 0.090 0.000 1.073 97 L CA 2.429 57.342 54.840 0.122 0.000 0.748 97 L CB -1.127 41.022 42.059 0.150 0.000 0.891 97 L HN 0.105 nan 8.230 nan 0.000 0.431 98 K N -0.820 119.548 120.400 -0.053 0.000 2.103 98 K HA -0.225 4.088 4.320 -0.012 0.000 0.207 98 K C 2.114 178.759 176.600 0.076 0.000 1.048 98 K CA 1.848 58.101 56.287 -0.056 0.000 0.930 98 K CB -0.505 31.750 32.500 -0.408 0.000 0.716 98 K HN 0.319 nan 8.250 nan 0.000 0.444 99 R N 0.483 120.960 120.500 -0.039 0.000 2.092 99 R HA -0.015 4.317 4.340 -0.012 0.000 0.231 99 R C 2.700 179.125 176.300 0.210 0.000 1.119 99 R CA 1.254 57.397 56.100 0.072 0.000 0.970 99 R CB -0.517 29.706 30.300 -0.128 0.000 0.864 99 R HN 0.508 nan 8.270 nan 0.000 0.440 100 G N 1.249 110.175 108.800 0.210 0.000 2.421 100 G HA2 -0.209 3.744 3.960 -0.012 0.000 0.216 100 G HA3 -0.209 3.744 3.960 -0.012 0.000 0.216 100 G C 1.432 176.549 174.900 0.361 0.000 1.171 100 G CA 0.443 45.703 45.100 0.268 0.000 0.775 100 G HN 0.106 nan 8.290 nan 0.000 0.543 101 L N -0.197 121.217 121.223 0.319 0.000 2.056 101 L HA 0.001 4.333 4.340 -0.012 0.000 0.207 101 L C 2.877 179.935 176.870 0.314 0.000 1.078 101 L CA 1.220 56.287 54.840 0.378 0.000 0.749 101 L CB -0.339 41.884 42.059 0.275 0.000 0.901 101 L HN 0.151 nan 8.230 nan 0.000 0.433 102 R N 0.327 120.963 120.500 0.226 0.000 2.096 102 R HA -0.215 4.118 4.340 -0.012 0.000 0.235 102 R C 2.200 178.616 176.300 0.194 0.000 1.127 102 R CA 1.489 57.666 56.100 0.128 0.000 0.968 102 R CB -0.769 29.578 30.300 0.079 0.000 0.861 102 R HN 0.236 nan 8.270 nan 0.000 0.440 103 F N 0.491 120.538 119.950 0.162 0.000 2.065 103 F HA -0.210 4.311 4.527 -0.010 0.000 0.298 103 F C 1.833 177.786 175.800 0.254 0.000 1.112 103 F CA 2.083 60.192 58.000 0.182 0.000 1.212 103 F CB -0.277 38.837 39.000 0.190 0.000 0.975 103 F HN 0.023 nan 8.300 nan 0.000 0.476 104 I N 0.163 121.078 120.570 0.576 0.000 2.226 104 I HA -0.337 3.826 4.170 -0.012 0.000 0.245 104 I C 2.599 178.972 176.117 0.426 0.000 1.100 104 I CA 1.700 63.307 61.300 0.511 0.000 1.374 104 I CB -0.770 37.533 38.000 0.505 0.000 1.057 104 I HN 0.367 nan 8.210 nan 0.000 0.413 105 Q N 1.002 121.090 119.800 0.481 0.000 2.002 105 Q HA -0.216 4.117 4.340 -0.012 0.000 0.204 105 Q C 2.391 178.486 176.000 0.159 0.000 0.988 105 Q CA 2.470 58.504 55.803 0.385 0.000 0.843 105 Q CB -0.078 28.778 28.738 0.197 0.000 0.908 105 Q HN 0.369 nan 8.270 nan 0.000 0.420 106 V N 0.864 120.811 119.914 0.055 0.000 2.343 106 V HA -0.232 3.881 4.120 -0.012 0.000 0.247 106 V C 2.145 178.223 176.094 -0.027 0.000 1.051 106 V CA 1.904 64.186 62.300 -0.030 0.000 1.036 106 V CB -0.861 30.905 31.823 -0.095 0.000 0.654 106 V HN 0.408 nan 8.190 nan 0.000 0.451 107 F N 0.534 120.346 119.950 -0.230 0.000 2.069 107 F HA -0.195 4.325 4.527 -0.013 0.000 0.298 107 F C 2.071 177.830 175.800 -0.068 0.000 1.113 107 F CA 1.773 59.645 58.000 -0.212 0.000 1.214 107 F CB -0.339 38.491 39.000 -0.284 0.000 0.978 107 F HN 0.015 nan 8.300 nan 0.000 0.474 108 L N -0.298 120.928 121.223 0.006 0.000 2.141 108 L HA -0.198 4.135 4.340 -0.012 0.000 0.209 108 L C 2.445 179.268 176.870 -0.079 0.000 1.094 108 L CA 1.462 56.268 54.840 -0.058 0.000 0.763 108 L CB -0.715 41.414 42.059 0.117 0.000 0.908 108 L HN 0.247 nan 8.230 nan 0.000 0.437 109 Q N -0.351 119.429 119.800 -0.033 0.000 2.083 109 Q HA -0.164 4.169 4.340 -0.012 0.000 0.198 109 Q C 2.392 178.348 176.000 -0.073 0.000 0.969 109 Q CA 1.917 57.701 55.803 -0.030 0.000 0.838 109 Q CB -0.208 28.526 28.738 -0.007 0.000 0.900 109 Q HN 0.267 nan 8.270 nan 0.000 0.436 110 S N -0.517 115.120 115.700 -0.106 0.000 2.365 110 S HA -0.148 4.315 4.470 -0.012 0.000 0.225 110 S C 1.783 176.293 174.600 -0.151 0.000 1.039 110 S CA 1.458 59.585 58.200 -0.121 0.000 1.033 110 S CB -0.378 62.742 63.200 -0.134 0.000 0.887 110 S HN 0.470 nan 8.310 nan 0.000 0.447 111 I N 1.334 121.757 120.570 -0.246 0.000 2.142 111 I HA -0.179 3.983 4.170 -0.012 0.000 0.240 111 I C 2.672 178.724 176.117 -0.108 0.000 1.078 111 I CA 1.064 62.232 61.300 -0.220 0.000 1.343 111 I CB -1.878 35.946 38.000 -0.294 0.000 1.046 111 I HN 0.425 nan 8.210 nan 0.000 0.405 112 C N 1.014 120.263 119.300 -0.085 0.000 2.413 112 C HA -0.178 4.275 4.460 -0.012 0.000 0.277 112 C C 2.154 177.121 174.990 -0.037 0.000 1.265 112 C CA 0.741 59.732 59.018 -0.044 0.000 1.752 112 C CB -1.104 26.621 27.740 -0.025 0.000 1.998 112 C HN 0.490 nan 8.230 nan 0.000 0.489 113 D N -0.337 120.036 120.400 -0.045 0.000 2.363 113 D HA 0.155 4.788 4.640 -0.012 0.000 0.226 113 D C 1.740 178.021 176.300 -0.032 0.000 1.020 113 D CA 1.211 55.191 54.000 -0.034 0.000 0.892 113 D CB -0.401 40.378 40.800 -0.036 0.000 0.900 113 D HN 0.603 nan 8.370 nan 0.000 0.531 114 G N 1.139 109.917 108.800 -0.037 0.000 2.136 114 G HA2 -0.298 3.655 3.960 -0.012 0.000 0.242 114 G HA3 -0.298 3.655 3.960 -0.012 0.000 0.242 114 G C -0.038 174.847 174.900 -0.025 0.000 0.989 114 G CA -0.218 44.866 45.100 -0.027 0.000 0.682 114 G HN 0.362 nan 8.290 nan 0.000 0.522 115 E N 0.268 120.447 120.200 -0.035 0.000 2.360 115 E HA 0.543 4.886 4.350 -0.012 0.000 0.269 115 E C 0.802 177.391 176.600 -0.018 0.000 1.022 115 E CA 0.125 56.510 56.400 -0.025 0.000 0.887 115 E CB 0.464 30.145 29.700 -0.032 0.000 0.990 115 E HN 0.768 nan 8.360 nan 0.000 0.426 116 R N 0.899 121.401 120.500 0.003 0.000 2.728 116 R HA 0.322 4.655 4.340 -0.012 0.000 0.274 116 R C -1.525 174.799 176.300 0.041 0.000 1.030 116 R CA -1.033 55.080 56.100 0.022 0.000 0.876 116 R CB 0.652 30.966 30.300 0.023 0.000 1.259 116 R HN 0.246 nan 8.270 nan 0.000 0.468 117 D N 1.034 121.476 120.400 0.070 0.000 2.339 117 D HA 0.075 4.708 4.640 -0.012 0.000 0.241 117 D C 0.569 176.914 176.300 0.074 0.000 1.183 117 D CA -0.112 53.944 54.000 0.094 0.000 0.859 117 D CB 1.169 42.065 40.800 0.161 0.000 1.067 117 D HN 0.503 nan 8.370 nan 0.000 0.484 118 E N 3.164 123.389 120.200 0.042 0.000 2.070 118 E HA -0.211 4.131 4.350 -0.012 0.000 0.197 118 E C 1.236 177.825 176.600 -0.018 0.000 1.004 118 E CA 0.989 57.397 56.400 0.012 0.000 0.805 118 E CB 0.041 29.744 29.700 0.005 0.000 0.744 118 E HN 0.569 nan 8.360 nan 0.000 0.451 119 N N 0.608 119.293 118.700 -0.025 0.000 2.149 119 N HA -0.115 4.618 4.740 -0.012 0.000 0.188 119 N C 0.470 175.723 175.510 -0.428 0.000 1.019 119 N CA 1.031 53.977 53.050 -0.174 0.000 0.857 119 N CB -0.115 38.319 38.487 -0.088 0.000 0.997 119 N HN 0.365 nan 8.380 nan 0.000 0.426 120 H N -0.558 118.539 119.070 0.044 0.000 2.448 120 H HA 0.185 4.733 4.556 -0.012 0.000 0.237 120 H C -1.633 173.730 175.328 0.058 0.000 1.391 120 H CA -1.229 54.855 56.048 0.059 0.000 1.477 120 H CB 1.858 31.668 29.762 0.079 0.000 1.520 120 H HN 0.134 nan 8.280 nan 0.000 0.502 121 P HA -0.095 nan 4.420 nan 0.000 0.222 121 P C 1.058 178.404 177.300 0.077 0.000 1.153 121 P CA 0.947 64.085 63.100 0.065 0.000 0.798 121 P CB 0.670 32.383 31.700 0.021 0.000 0.796 122 N N -0.829 117.928 118.700 0.095 0.000 2.235 122 N HA 0.143 4.875 4.740 -0.012 0.000 0.209 122 N C 0.314 175.969 175.510 0.241 0.000 1.122 122 N CA -0.090 53.022 53.050 0.104 0.000 0.845 122 N CB -0.377 38.101 38.487 -0.016 0.000 1.004 122 N HN 0.058 nan 8.380 nan 0.000 0.499 123 L N 0.381 121.746 121.223 0.236 0.000 2.416 123 L HA 0.432 4.765 4.340 -0.012 0.000 0.263 123 L C 1.290 178.244 176.870 0.140 0.000 1.065 123 L CA -0.676 54.301 54.840 0.228 0.000 0.798 123 L CB 1.198 43.370 42.059 0.187 0.000 1.267 123 L HN 0.066 nan 8.230 nan 0.000 0.467 124 I N -3.119 117.518 120.570 0.113 0.000 3.833 124 I HA 0.228 4.391 4.170 -0.012 0.000 0.328 124 I C 1.354 177.557 176.117 0.144 0.000 1.554 124 I CA -0.302 61.058 61.300 0.100 0.000 1.116 124 I CB 0.229 38.288 38.000 0.098 0.000 1.182 124 I HN 0.617 nan 8.210 nan 0.000 0.459 125 R N 0.934 121.485 120.500 0.085 0.000 2.075 125 R HA -0.054 4.279 4.340 -0.012 0.000 0.232 125 R C 2.295 178.652 176.300 0.096 0.000 1.126 125 R CA 1.435 57.565 56.100 0.049 0.000 0.963 125 R CB -0.322 29.956 30.300 -0.038 0.000 0.858 125 R HN 0.394 nan 8.270 nan 0.000 0.435 126 V N 2.448 122.412 119.914 0.084 0.000 2.490 126 V HA -0.224 3.889 4.120 -0.012 0.000 0.250 126 V C 1.591 177.744 176.094 0.098 0.000 1.061 126 V CA 1.751 64.101 62.300 0.084 0.000 1.064 126 V CB -0.369 31.491 31.823 0.062 0.000 0.670 126 V HN 0.353 nan 8.190 nan 0.000 0.461 127 N N 0.826 119.586 118.700 0.100 0.000 2.106 127 N HA -0.094 4.638 4.740 -0.012 0.000 0.188 127 N C 1.947 177.638 175.510 0.303 0.000 1.029 127 N CA 1.633 54.733 53.050 0.083 0.000 0.848 127 N CB -0.464 37.941 38.487 -0.136 0.000 1.007 127 N HN 0.554 nan 8.380 nan 0.000 0.423 128 A N 1.058 124.158 122.820 0.468 0.000 1.902 128 A HA -0.117 4.196 4.320 -0.012 0.000 0.217 128 A C 2.434 180.259 177.584 0.402 0.000 1.181 128 A CA 1.925 54.212 52.037 0.416 0.000 0.623 128 A CB -1.097 18.113 19.000 0.350 0.000 0.818 128 A HN 0.269 nan 8.150 nan 0.000 0.443 129 T N -0.414 114.360 114.554 0.366 0.000 2.746 129 T HA -0.151 4.192 4.350 -0.012 0.000 0.267 129 T C 1.984 176.815 174.700 0.218 0.000 1.039 129 T CA 1.733 64.051 62.100 0.363 0.000 1.142 129 T CB -0.184 68.841 68.868 0.262 0.000 0.866 129 T HN 0.647 nan 8.240 nan 0.000 0.444 130 K N 1.103 121.580 120.400 0.128 0.000 2.026 130 K HA -0.040 4.273 4.320 -0.012 0.000 0.208 130 K C 2.511 179.106 176.600 -0.009 0.000 1.048 130 K CA 1.289 57.604 56.287 0.047 0.000 0.929 130 K CB -0.358 32.152 32.500 0.017 0.000 0.713 130 K HN 0.256 nan 8.250 nan 0.000 0.439 131 A N 0.455 123.228 122.820 -0.078 0.000 1.908 131 A HA -0.214 4.099 4.320 -0.012 0.000 0.218 131 A C 2.104 179.607 177.584 -0.134 0.000 1.181 131 A CA 1.583 53.430 52.037 -0.317 0.000 0.627 131 A CB -0.983 17.474 19.000 -0.904 0.000 0.818 131 A HN 0.612 nan 8.150 nan 0.000 0.445 132 Y N 0.797 121.073 120.300 -0.039 0.000 2.145 132 Y HA -0.186 4.357 4.550 -0.012 0.000 0.286 132 Y C 2.260 178.103 175.900 -0.095 0.000 1.145 132 Y CA 2.170 60.282 58.100 0.020 0.000 1.148 132 Y CB -0.404 37.782 38.460 -0.457 0.000 0.981 132 Y HN 0.493 nan 8.280 nan 0.000 0.507 133 E N -0.700 119.441 120.200 -0.098 0.000 2.110 133 E HA -0.223 4.120 4.350 -0.012 0.000 0.193 133 E C 2.123 178.610 176.600 -0.188 0.000 0.988 133 E CA 1.584 57.878 56.400 -0.177 0.000 0.804 133 E CB -0.154 29.517 29.700 -0.048 0.000 0.745 133 E HN 0.519 nan 8.360 nan 0.000 0.458 134 M N -0.458 119.069 119.600 -0.122 0.000 2.236 134 M HA 0.022 4.495 4.480 -0.012 0.000 0.266 134 M C 2.265 178.515 176.300 -0.084 0.000 1.070 134 M CA 0.970 56.207 55.300 -0.105 0.000 1.137 134 M CB -0.081 32.464 32.600 -0.091 0.000 1.378 134 M HN 0.109 nan 8.290 nan 0.000 0.426 135 A N -0.458 122.334 122.820 -0.048 0.000 1.963 135 A HA 0.255 4.568 4.320 -0.012 0.000 0.207 135 A C 1.913 179.527 177.584 0.050 0.000 1.243 135 A CA 0.432 52.504 52.037 0.059 0.000 0.728 135 A CB 0.119 19.227 19.000 0.181 0.000 0.895 135 A HN 0.405 nan 8.150 nan 0.000 0.467 136 L N -1.780 119.350 121.223 -0.155 0.000 2.694 136 L HA 0.199 4.532 4.340 -0.012 0.000 0.228 136 L C 2.168 178.583 176.870 -0.759 0.000 1.048 136 L CA 0.586 55.228 54.840 -0.331 0.000 0.887 136 L CB -0.119 41.760 42.059 -0.300 0.000 1.265 136 L HN 0.307 nan 8.230 nan 0.000 0.492 137 K N 2.120 121.858 120.400 -1.103 0.000 2.074 137 K HA -0.245 4.068 4.320 -0.012 0.000 0.209 137 K C 1.943 178.218 176.600 -0.542 0.000 1.048 137 K CA 2.180 57.848 56.287 -1.031 0.000 0.926 137 K CB 0.021 31.995 32.500 -0.876 0.000 0.713 137 K HN 0.304 nan 8.250 nan 0.000 0.444 138 K N -0.901 119.135 120.400 -0.606 0.000 2.442 138 K HA -0.137 4.176 4.320 -0.012 0.000 0.198 138 K C 0.483 176.689 176.600 -0.656 0.000 1.042 138 K CA 1.170 57.088 56.287 -0.614 0.000 0.958 138 K CB -0.034 32.037 32.500 -0.714 0.000 0.766 138 K HN 0.230 nan 8.250 nan 0.000 0.474 139 Y N 0.551 120.724 120.300 -0.212 0.000 2.507 139 Y HA 0.288 4.830 4.550 -0.014 0.000 0.254 139 Y C -0.188 175.816 175.900 0.173 0.000 1.171 139 Y CA -0.661 57.381 58.100 -0.096 0.000 1.238 139 Y CB 0.044 38.367 38.460 -0.228 0.000 1.148 139 Y HN 0.072 nan 8.280 nan 0.000 0.525 140 H N -0.488 118.640 119.070 0.097 0.000 2.466 140 H HA 0.508 5.057 4.556 -0.011 0.000 0.338 140 H C 0.630 176.010 175.328 0.088 0.000 1.091 140 H CA -0.923 55.194 56.048 0.116 0.000 1.207 140 H CB 1.590 31.447 29.762 0.157 0.000 1.466 140 H HN 0.331 nan 8.280 nan 0.000 0.493 141 G N 1.577 110.489 108.800 0.188 0.000 2.653 141 G HA2 -0.106 3.847 3.960 -0.012 0.000 0.265 141 G HA3 -0.106 3.847 3.960 -0.012 0.000 0.265 141 G C 0.975 175.949 174.900 0.124 0.000 1.237 141 G CA -0.610 44.571 45.100 0.134 0.000 0.946 141 G HN 0.957 nan 8.290 nan 0.000 0.522 142 W N -0.267 121.086 121.300 0.088 0.000 2.374 142 W HA -0.061 4.592 4.660 -0.012 0.000 0.288 142 W C 1.568 178.134 176.519 0.078 0.000 1.218 142 W CA 0.666 58.063 57.345 0.086 0.000 1.245 142 W CB -0.652 28.845 29.460 0.062 0.000 1.126 142 W HN 0.338 nan 8.180 nan 0.000 0.545 143 I N 1.207 121.267 120.570 -0.850 0.000 2.202 143 I HA -0.273 3.889 4.170 -0.012 0.000 0.242 143 I C 2.618 178.558 176.117 -0.295 0.000 1.091 143 I CA 1.458 62.280 61.300 -0.797 0.000 1.368 143 I CB -0.869 36.594 38.000 -0.895 0.000 1.058 143 I HN -0.228 nan 8.210 nan 0.000 0.410 144 V N 0.481 120.268 119.914 -0.212 0.000 2.427 144 V HA -0.261 3.852 4.120 -0.012 0.000 0.248 144 V C 2.429 178.548 176.094 0.041 0.000 1.051 144 V CA 1.646 63.855 62.300 -0.151 0.000 1.048 144 V CB -0.719 30.911 31.823 -0.321 0.000 0.666 144 V HN 0.467 nan 8.190 nan 0.000 0.456 145 Q N -0.440 119.469 119.800 0.183 0.000 2.096 145 Q HA -0.219 4.114 4.340 -0.012 0.000 0.204 145 Q C 2.417 178.561 176.000 0.240 0.000 0.982 145 Q CA 1.193 57.198 55.803 0.336 0.000 0.850 145 Q CB -0.226 28.734 28.738 0.370 0.000 0.901 145 Q HN 0.423 nan 8.270 nan 0.000 0.422 146 K N 0.860 121.362 120.400 0.171 0.000 2.097 146 K HA -0.080 4.233 4.320 -0.012 0.000 0.206 146 K C 1.964 178.591 176.600 0.045 0.000 1.049 146 K CA 0.884 57.251 56.287 0.133 0.000 0.933 146 K CB -0.196 32.407 32.500 0.171 0.000 0.717 146 K HN 0.261 nan 8.250 nan 0.000 0.442 147 I N 0.158 120.728 120.570 0.000 0.000 2.226 147 I HA -0.282 3.881 4.170 -0.012 0.000 0.245 147 I C 2.261 178.336 176.117 -0.070 0.000 1.100 147 I CA 0.956 62.225 61.300 -0.052 0.000 1.374 147 I CB -0.348 37.599 38.000 -0.088 0.000 1.057 147 I HN 0.008 nan 8.210 nan 0.000 0.413 148 F N 1.986 121.832 119.950 -0.174 0.000 2.126 148 F HA -0.289 4.232 4.527 -0.011 0.000 0.299 148 F C 2.553 178.198 175.800 -0.259 0.000 1.096 148 F CA 1.801 59.625 58.000 -0.293 0.000 1.255 148 F CB -0.486 38.153 39.000 -0.602 0.000 0.997 148 F HN 0.055 nan 8.300 nan 0.000 0.479 149 Q N 0.169 119.775 119.800 -0.323 0.000 2.135 149 Q HA -0.177 4.156 4.340 -0.012 0.000 0.204 149 Q C 2.464 178.256 176.000 -0.347 0.000 0.981 149 Q CA 1.518 57.093 55.803 -0.380 0.000 0.856 149 Q CB -0.494 28.205 28.738 -0.065 0.000 0.902 149 Q HN 0.583 nan 8.270 nan 0.000 0.425 150 A N 1.003 123.712 122.820 -0.185 0.000 1.872 150 A HA -0.040 4.273 4.320 -0.012 0.000 0.214 150 A C 2.291 179.783 177.584 -0.154 0.000 1.187 150 A CA 1.383 53.380 52.037 -0.066 0.000 0.614 150 A CB -0.752 18.218 19.000 -0.050 0.000 0.826 150 A HN 0.382 nan 8.150 nan 0.000 0.442 151 A N -0.670 121.972 122.820 -0.296 0.000 2.019 151 A HA -0.007 4.306 4.320 -0.012 0.000 0.219 151 A C 2.024 179.362 177.584 -0.409 0.000 1.164 151 A CA 1.558 53.385 52.037 -0.350 0.000 0.644 151 A CB -0.531 18.260 19.000 -0.349 0.000 0.805 151 A HN 0.618 nan 8.150 nan 0.000 0.449 152 L N -1.574 119.279 121.223 -0.617 0.000 2.191 152 L HA -0.108 4.224 4.340 -0.012 0.000 0.212 152 L C 1.895 178.522 176.870 -0.405 0.000 1.103 152 L CA 1.687 56.155 54.840 -0.621 0.000 0.769 152 L CB -0.750 40.760 42.059 -0.915 0.000 0.908 152 L HN 0.476 nan 8.230 nan 0.000 0.438 153 Y N -0.855 119.312 120.300 -0.221 0.000 2.571 153 Y HA 0.087 4.631 4.550 -0.011 0.000 0.294 153 Y C 2.343 178.165 175.900 -0.129 0.000 1.141 153 Y CA 0.549 58.556 58.100 -0.154 0.000 1.308 153 Y CB -0.808 37.567 38.460 -0.142 0.000 1.002 153 Y HN 0.274 nan 8.280 nan 0.000 0.551 154 A N 0.171 122.977 122.820 -0.024 0.000 2.123 154 A HA 0.335 4.647 4.320 -0.012 0.000 0.214 154 A C 1.565 179.224 177.584 0.125 0.000 1.152 154 A CA 0.404 52.428 52.037 -0.021 0.000 0.728 154 A CB -0.819 18.050 19.000 -0.219 0.000 0.814 154 A HN 0.206 nan 8.150 nan 0.000 0.464 155 A N 1.722 124.614 122.820 0.120 0.000 2.567 155 A HA 0.436 4.749 4.320 -0.012 0.000 0.240 155 A C -1.612 176.008 177.584 0.060 0.000 1.053 155 A CA -0.645 51.480 52.037 0.146 0.000 0.755 155 A CB -0.330 18.703 19.000 0.056 0.000 0.978 155 A HN 0.384 nan 8.150 nan 0.000 0.507 156 P HA 0.207 nan 4.420 nan 0.000 0.277 156 P C -0.592 176.734 177.300 0.042 0.000 1.276 156 P CA -0.219 62.908 63.100 0.045 0.000 0.788 156 P CB 0.235 32.034 31.700 0.165 0.000 1.114 157 Y N -0.415 119.965 120.300 0.134 0.000 2.379 157 Y HA 0.065 4.607 4.550 -0.013 0.000 0.337 157 Y C 2.261 178.252 175.900 0.152 0.000 1.238 157 Y CA 0.219 58.391 58.100 0.120 0.000 1.405 157 Y CB 0.116 38.637 38.460 0.100 0.000 1.310 157 Y HN 0.425 nan 8.280 nan 0.000 0.569 158 K N 0.614 121.200 120.400 0.311 0.000 2.020 158 K HA -0.250 4.063 4.320 -0.012 0.000 0.212 158 K C 2.148 178.899 176.600 0.251 0.000 1.050 158 K CA 2.139 58.572 56.287 0.244 0.000 0.929 158 K CB -0.239 32.350 32.500 0.148 0.000 0.714 158 K HN 0.847 nan 8.250 nan 0.000 0.443 159 S N 0.895 116.707 115.700 0.186 0.000 2.359 159 S HA -0.198 4.265 4.470 -0.012 0.000 0.224 159 S C 1.555 176.243 174.600 0.147 0.000 1.035 159 S CA 1.724 60.000 58.200 0.127 0.000 1.018 159 S CB -0.511 62.729 63.200 0.067 0.000 0.876 159 S HN 0.333 nan 8.310 nan 0.000 0.448 160 D N 0.479 121.007 120.400 0.214 0.000 2.178 160 D HA 0.010 4.643 4.640 -0.012 0.000 0.202 160 D C 1.548 177.958 176.300 0.184 0.000 0.974 160 D CA 0.839 54.953 54.000 0.190 0.000 0.841 160 D CB -0.455 40.485 40.800 0.235 0.000 0.953 160 D HN 0.506 nan 8.370 nan 0.000 0.478 161 F N 1.457 121.462 119.950 0.092 0.000 2.113 161 F HA -0.086 4.432 4.527 -0.015 0.000 0.297 161 F C 2.094 177.919 175.800 0.041 0.000 1.103 161 F CA 1.056 59.097 58.000 0.069 0.000 1.248 161 F CB -0.337 38.723 39.000 0.100 0.000 0.999 161 F HN -0.155 nan 8.300 nan 0.000 0.475 162 L N 0.312 121.525 121.223 -0.018 0.000 2.044 162 L HA -0.183 4.150 4.340 -0.012 0.000 0.205 162 L C 2.677 179.466 176.870 -0.134 0.000 1.075 162 L CA 1.440 56.196 54.840 -0.140 0.000 0.747 162 L CB -0.877 41.185 42.059 0.006 0.000 0.903 162 L HN 0.043 nan 8.230 nan 0.000 0.435 163 K N 0.988 121.359 120.400 -0.049 0.000 2.103 163 K HA -0.209 4.103 4.320 -0.012 0.000 0.207 163 K C 1.984 178.547 176.600 -0.063 0.000 1.048 163 K CA 1.743 58.007 56.287 -0.038 0.000 0.930 163 K CB -0.106 32.395 32.500 0.003 0.000 0.716 163 K HN 0.288 nan 8.250 nan 0.000 0.444 164 A N 1.324 124.095 122.820 -0.080 0.000 1.930 164 A HA -0.075 4.238 4.320 -0.012 0.000 0.217 164 A C 2.334 179.851 177.584 -0.113 0.000 1.175 164 A CA 1.065 53.053 52.037 -0.082 0.000 0.627 164 A CB -0.423 18.542 19.000 -0.059 0.000 0.815 164 A HN 0.319 nan 8.150 nan 0.000 0.443 165 L N -0.274 120.827 121.223 -0.203 0.000 2.093 165 L HA -0.065 4.268 4.340 -0.012 0.000 0.208 165 L C 1.050 177.875 176.870 -0.076 0.000 1.085 165 L CA 0.725 55.485 54.840 -0.134 0.000 0.755 165 L CB -0.274 41.593 42.059 -0.319 0.000 0.904 165 L HN 0.155 nan 8.230 nan 0.000 0.435 166 S N 0.987 116.630 115.700 -0.095 0.000 4.120 166 S HA 0.238 4.701 4.470 -0.012 0.000 0.215 166 S C 0.449 175.014 174.600 -0.057 0.000 1.347 166 S CA -0.161 57.998 58.200 -0.068 0.000 0.889 166 S CB -0.411 62.752 63.200 -0.061 0.000 1.585 166 S HN 0.336 nan 8.310 nan 0.000 0.447 170 N N 0.333 119.017 118.700 -0.026 0.000 3.091 170 N HA 0.616 5.349 4.740 -0.012 0.000 0.255 170 N C -0.859 174.638 175.510 -0.021 0.000 1.204 170 N CA 0.346 53.383 53.050 -0.021 0.000 0.990 170 N CB 1.301 39.777 38.487 -0.018 0.000 1.260 170 N HN 0.730 nan 8.380 nan 0.000 0.502 171 V N 0.897 120.797 119.914 -0.023 0.000 2.888 171 V HA 0.599 4.712 4.120 -0.012 0.000 0.309 171 V C 0.619 176.700 176.094 -0.021 0.000 1.114 171 V CA -0.554 61.731 62.300 -0.024 0.000 0.940 171 V CB 2.172 33.977 31.823 -0.030 0.000 1.021 171 V HN 0.818 nan 8.190 nan 0.000 0.426 172 T N 0.303 114.845 114.554 -0.018 0.000 2.860 172 T HA 0.185 4.528 4.350 -0.012 0.000 0.299 172 T C 1.061 175.750 174.700 -0.018 0.000 1.045 172 T CA 0.414 62.504 62.100 -0.016 0.000 1.071 172 T CB 1.022 69.882 68.868 -0.013 0.000 0.985 172 T HN 0.837 nan 8.240 nan 0.000 0.537 173 E N 0.589 120.781 120.200 -0.014 0.000 2.085 173 E HA -0.236 4.107 4.350 -0.012 0.000 0.194 173 E C 1.788 178.379 176.600 -0.014 0.000 0.994 173 E CA 1.617 58.010 56.400 -0.013 0.000 0.801 173 E CB -0.097 29.601 29.700 -0.003 0.000 0.743 173 E HN 0.822 nan 8.360 nan 0.000 0.453 174 E N 0.473 120.666 120.200 -0.012 0.000 2.085 174 E HA -0.235 4.108 4.350 -0.012 0.000 0.194 174 E C 1.871 178.463 176.600 -0.014 0.000 0.994 174 E CA 1.502 57.895 56.400 -0.012 0.000 0.801 174 E CB -0.137 29.558 29.700 -0.010 0.000 0.743 174 E HN 0.229 nan 8.360 nan 0.000 0.453 175 E N 0.177 120.367 120.200 -0.017 0.000 2.051 175 E HA -0.170 4.173 4.350 -0.012 0.000 0.192 175 E C 2.020 178.604 176.600 -0.026 0.000 0.991 175 E CA 1.216 57.604 56.400 -0.019 0.000 0.799 175 E CB -0.712 28.976 29.700 -0.020 0.000 0.748 175 E HN 0.338 nan 8.360 nan 0.000 0.449 176 C N -0.048 119.233 119.300 -0.033 0.000 2.413 176 C HA -0.071 4.382 4.460 -0.012 0.000 0.276 176 C C 2.582 177.546 174.990 -0.043 0.000 1.248 176 C CA 0.987 59.977 59.018 -0.047 0.000 1.742 176 C CB -1.252 26.453 27.740 -0.058 0.000 2.017 176 C HN 0.542 nan 8.230 nan 0.000 0.481 177 L N 0.409 121.614 121.223 -0.029 0.000 2.217 177 L HA -0.051 4.282 4.340 -0.012 0.000 0.211 177 L C 2.643 179.506 176.870 -0.011 0.000 1.107 177 L CA 1.538 56.365 54.840 -0.021 0.000 0.783 177 L CB -0.641 41.409 42.059 -0.015 0.000 0.919 177 L HN 0.339 nan 8.230 nan 0.000 0.442 178 E N 0.221 120.414 120.200 -0.011 0.000 2.152 178 E HA -0.157 4.186 4.350 -0.012 0.000 0.192 178 E C 2.071 178.672 176.600 0.003 0.000 0.983 178 E CA 0.953 57.351 56.400 -0.003 0.000 0.818 178 E CB 0.175 29.871 29.700 -0.006 0.000 0.758 178 E HN 0.074 nan 8.360 nan 0.000 0.467 179 K N 0.196 120.591 120.400 -0.008 0.000 2.057 179 K HA -0.044 4.269 4.320 -0.012 0.000 0.206 179 K C 2.179 178.792 176.600 0.021 0.000 1.050 179 K CA 0.989 57.273 56.287 -0.004 0.000 0.935 179 K CB -0.484 31.995 32.500 -0.034 0.000 0.715 179 K HN 0.294 nan 8.250 nan 0.000 0.439 180 I N 0.648 121.220 120.570 0.003 0.000 2.226 180 I HA -0.261 3.902 4.170 -0.012 0.000 0.245 180 I C 2.409 178.589 176.117 0.104 0.000 1.100 180 I CA 1.161 62.485 61.300 0.039 0.000 1.374 180 I CB -0.255 37.740 38.000 -0.008 0.000 1.057 180 I HN 0.125 nan 8.210 nan 0.000 0.413 181 R N 0.357 120.890 120.500 0.054 0.000 2.091 181 R HA -0.208 4.125 4.340 -0.012 0.000 0.238 181 R C 2.308 178.641 176.300 0.054 0.000 1.136 181 R CA 1.430 57.558 56.100 0.046 0.000 0.959 181 R CB -0.589 29.724 30.300 0.021 0.000 0.856 181 R HN 0.261 nan 8.270 nan 0.000 0.437 182 L N 0.463 121.721 121.223 0.060 0.000 1.994 182 L HA -0.169 4.164 4.340 -0.012 0.000 0.208 182 L C 2.064 178.988 176.870 0.091 0.000 1.071 182 L CA 1.666 56.541 54.840 0.060 0.000 0.745 182 L CB -0.815 41.274 42.059 0.051 0.000 0.892 182 L HN 0.070 nan 8.230 nan 0.000 0.431 183 F N 0.064 120.002 119.950 -0.021 0.000 2.115 183 F HA -0.278 4.255 4.527 0.010 0.000 0.300 183 F C 2.036 177.857 175.800 0.035 0.000 1.092 183 F CA 2.030 60.017 58.000 -0.023 0.000 1.245 183 F CB -0.491 38.452 39.000 -0.096 0.000 0.995 183 F HN 0.120 nan 8.300 nan 0.000 0.481 184 L N -0.771 120.404 121.223 -0.080 0.000 2.275 184 L HA -0.186 4.147 4.340 -0.012 0.000 0.215 184 L C 2.238 179.068 176.870 -0.068 0.000 1.119 184 L CA 0.416 55.206 54.840 -0.083 0.000 0.790 184 L CB -0.615 41.481 42.059 0.062 0.000 0.919 184 L HN 0.082 nan 8.230 nan 0.000 0.443 185 V N 0.230 120.110 119.914 -0.058 0.000 2.214 185 V HA -0.304 3.809 4.120 -0.012 0.000 0.245 185 V C 2.095 178.163 176.094 -0.045 0.000 1.047 185 V CA 2.191 64.470 62.300 -0.035 0.000 0.998 185 V CB -0.555 31.259 31.823 -0.015 0.000 0.633 185 V HN 0.515 nan 8.190 nan 0.000 0.446 186 N N -1.128 117.541 118.700 -0.053 0.000 2.270 186 N HA -0.125 4.607 4.740 -0.012 0.000 0.181 186 N C 1.651 177.143 175.510 -0.030 0.000 1.016 186 N CA 1.145 54.179 53.050 -0.027 0.000 0.870 186 N CB -0.548 37.940 38.487 0.002 0.000 0.979 186 N HN 0.595 nan 8.380 nan 0.000 0.431 187 Y N 2.274 122.397 120.300 -0.296 0.000 2.053 187 Y HA -0.256 4.284 4.550 -0.018 0.000 0.277 187 Y C 2.277 178.100 175.900 -0.128 0.000 1.159 187 Y CA 1.873 59.785 58.100 -0.313 0.000 1.125 187 Y CB -0.857 37.156 38.460 -0.746 0.000 0.969 187 Y HN 0.010 nan 8.280 nan 0.000 0.492 188 T N 0.794 115.267 114.554 -0.136 0.000 2.684 188 T HA -0.239 4.103 4.350 -0.012 0.000 0.267 188 T C 2.127 176.749 174.700 -0.130 0.000 1.036 188 T CA 1.756 63.760 62.100 -0.160 0.000 1.148 188 T CB -0.984 67.841 68.868 -0.072 0.000 0.863 188 T HN 0.496 nan 8.240 nan 0.000 0.436 189 A N 1.338 124.112 122.820 -0.077 0.000 1.908 189 A HA -0.172 4.141 4.320 -0.012 0.000 0.218 189 A C 2.570 180.132 177.584 -0.037 0.000 1.181 189 A CA 2.269 54.278 52.037 -0.047 0.000 0.627 189 A CB -1.313 17.673 19.000 -0.024 0.000 0.818 189 A HN 0.501 nan 8.150 nan 0.000 0.445 190 T N 0.173 114.707 114.554 -0.033 0.000 2.737 190 T HA -0.066 4.277 4.350 -0.012 0.000 0.265 190 T C 1.807 176.499 174.700 -0.013 0.000 1.038 190 T CA 1.522 63.626 62.100 0.006 0.000 1.144 190 T CB -0.402 68.520 68.868 0.091 0.000 0.866 190 T HN 0.427 nan 8.240 nan 0.000 0.434 191 I N 1.379 121.900 120.570 -0.081 0.000 2.226 191 I HA -0.173 3.989 4.170 -0.012 0.000 0.245 191 I C 2.335 178.485 176.117 0.055 0.000 1.100 191 I CA 1.112 62.394 61.300 -0.030 0.000 1.374 191 I CB -0.410 37.483 38.000 -0.179 0.000 1.057 191 I HN 0.106 nan 8.210 nan 0.000 0.413 192 D N 0.630 121.004 120.400 -0.043 0.000 2.116 192 D HA -0.164 4.469 4.640 -0.012 0.000 0.193 192 D C 2.371 178.701 176.300 0.051 0.000 0.998 192 D CA 1.302 55.288 54.000 -0.024 0.000 0.836 192 D CB -0.410 40.358 40.800 -0.054 0.000 0.951 192 D HN 0.136 nan 8.370 nan 0.000 0.449 193 V N 1.001 120.932 119.914 0.029 0.000 2.407 193 V HA -0.203 3.910 4.120 -0.012 0.000 0.248 193 V C 2.456 178.583 176.094 0.054 0.000 1.055 193 V CA 1.031 63.349 62.300 0.032 0.000 1.049 193 V CB -0.300 31.527 31.823 0.007 0.000 0.662 193 V HN 0.207 nan 8.190 nan 0.000 0.455 194 I N -1.571 119.036 120.570 0.061 0.000 2.252 194 I HA -0.231 3.931 4.170 -0.012 0.000 0.245 194 I C 2.365 178.568 176.117 0.143 0.000 1.102 194 I CA 1.672 63.014 61.300 0.069 0.000 1.385 194 I CB -0.389 37.605 38.000 -0.010 0.000 1.064 194 I HN 0.248 nan 8.210 nan 0.000 0.414 195 Y N 0.994 121.291 120.300 -0.005 0.000 2.181 195 Y HA -0.274 4.271 4.550 -0.008 0.000 0.288 195 Y C 2.652 178.578 175.900 0.044 0.000 1.146 195 Y CA 1.880 59.975 58.100 -0.007 0.000 1.164 195 Y CB -0.357 38.068 38.460 -0.058 0.000 0.982 195 Y HN 0.223 nan 8.280 nan 0.000 0.515 196 E N 0.097 120.404 120.200 0.178 0.000 2.077 196 E HA -0.277 4.066 4.350 -0.012 0.000 0.193 196 E C 2.309 178.960 176.600 0.085 0.000 0.989 196 E CA 1.499 57.963 56.400 0.106 0.000 0.800 196 E CB -0.284 29.455 29.700 0.064 0.000 0.746 196 E HN 0.481 nan 8.360 nan 0.000 0.452 197 M N -0.463 119.188 119.600 0.085 0.000 2.108 197 M HA -0.207 4.266 4.480 -0.012 0.000 0.261 197 M C 1.573 177.867 176.300 -0.010 0.000 1.066 197 M CA 1.566 56.886 55.300 0.033 0.000 1.107 197 M CB -0.150 32.460 32.600 0.016 0.000 1.356 197 M HN 0.207 nan 8.290 nan 0.000 0.406 198 Y N 0.508 120.774 120.300 -0.057 0.000 2.224 198 Y HA -0.185 4.356 4.550 -0.015 0.000 0.289 198 Y C 2.557 178.426 175.900 -0.051 0.000 1.146 198 Y CA 2.165 60.211 58.100 -0.090 0.000 1.182 198 Y CB -0.919 37.409 38.460 -0.219 0.000 0.983 198 Y HN 0.309 nan 8.280 nan 0.000 0.524 199 T N -0.481 114.132 114.554 0.097 0.000 2.737 199 T HA -0.173 4.169 4.350 -0.012 0.000 0.265 199 T C 1.815 176.540 174.700 0.042 0.000 1.038 199 T CA 1.361 63.498 62.100 0.063 0.000 1.144 199 T CB -0.169 68.739 68.868 0.067 0.000 0.866 199 T HN 0.252 nan 8.240 nan 0.000 0.434 200 Q N 0.425 120.246 119.800 0.035 0.000 2.079 200 Q HA 0.120 4.453 4.340 -0.012 0.000 0.200 200 Q C 2.162 178.181 176.000 0.031 0.000 0.974 200 Q CA 0.904 56.723 55.803 0.027 0.000 0.840 200 Q CB -0.312 28.438 28.738 0.019 0.000 0.898 200 Q HN 0.426 nan 8.270 nan 0.000 0.430 201 M N 0.449 120.065 119.600 0.028 0.000 2.619 201 M HA -0.019 4.454 4.480 -0.012 0.000 0.251 201 M C 0.222 176.606 176.300 0.140 0.000 1.106 201 M CA 0.322 55.670 55.300 0.080 0.000 1.086 201 M CB -0.997 31.648 32.600 0.075 0.000 1.465 201 M HN 0.191 nan 8.290 nan 0.000 0.506 202 N N 0.626 119.368 118.700 0.069 0.000 2.740 202 N HA -0.184 4.549 4.740 -0.012 0.000 0.248 202 N C 0.281 175.785 175.510 -0.011 0.000 1.062 202 N CA 0.809 53.891 53.050 0.053 0.000 0.704 202 N CB -0.842 37.694 38.487 0.081 0.000 0.968 202 N HN 0.442 nan 8.380 nan 0.000 0.547 203 A N -0.802 121.961 122.820 -0.095 0.000 2.348 203 A HA 0.219 4.532 4.320 -0.012 0.000 0.224 203 A C 0.671 178.185 177.584 -0.117 0.000 1.227 203 A CA 0.255 52.093 52.037 -0.331 0.000 0.885 203 A CB 0.153 18.824 19.000 -0.548 0.000 0.933 203 A HN 0.466 nan 8.150 nan 0.000 0.506 204 E N 0.456 120.648 120.200 -0.014 0.000 2.316 204 E HA 0.498 4.841 4.350 -0.012 0.000 0.275 204 E C -0.794 175.749 176.600 -0.095 0.000 1.029 204 E CA 0.133 56.500 56.400 -0.055 0.000 0.871 204 E CB 0.317 29.987 29.700 -0.050 0.000 1.022 204 E HN 0.381 nan 8.360 nan 0.000 0.418 205 L N 4.074 125.207 121.223 -0.151 0.000 2.354 205 L HA 0.472 4.805 4.340 -0.012 0.000 0.269 205 L C 0.335 177.157 176.870 -0.081 0.000 1.005 205 L CA -0.651 54.159 54.840 -0.049 0.000 0.819 205 L CB 1.837 43.946 42.059 0.083 0.000 1.311 205 L HN 0.613 nan 8.230 nan 0.000 0.423 206 N N -0.252 118.487 118.700 0.066 0.000 2.204 206 N HA 0.065 4.798 4.740 -0.012 0.000 0.219 206 N C -0.695 174.907 175.510 0.152 0.000 1.151 206 N CA -0.417 52.718 53.050 0.142 0.000 0.867 206 N CB 0.375 38.925 38.487 0.105 0.000 1.043 206 N HN 0.505 nan 8.380 nan 0.000 0.516 207 Y N 0.843 121.217 120.300 0.123 0.000 2.578 207 Y HA 0.175 4.718 4.550 -0.011 0.000 0.339 207 Y C 0.142 176.188 175.900 0.242 0.000 1.231 207 Y CA -0.757 57.430 58.100 0.145 0.000 1.461 207 Y CB 0.566 39.096 38.460 0.118 0.000 1.323 207 Y HN -0.221 nan 8.280 nan 0.000 0.590 208 K N 3.277 123.841 120.400 0.274 0.000 2.095 208 K HA 0.607 4.920 4.320 -0.012 0.000 0.252 208 K C -0.445 176.338 176.600 0.305 0.000 0.977 208 K CA -0.900 55.532 56.287 0.242 0.000 0.900 208 K CB 1.884 34.493 32.500 0.182 0.000 1.060 208 K HN 0.709 nan 8.250 nan 0.000 0.449 209 V N 0.000 120.072 119.914 0.264 0.000 2.409 209 V HA 0.000 4.113 4.120 -0.012 0.000 0.244 209 V CA 0.000 62.392 62.300 0.153 0.000 1.235 209 V CB 0.000 31.853 31.823 0.050 0.000 1.184 209 V HN 0.000 nan 8.190 nan 0.000 0.556