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 1pl3_1_A DATA FIRST_RESID 2 DATA SEQUENCE SASQFTDPTT GFQFTGITDP VHDVTYGFVF PPLATSGAQS TEFIGEVVAP DATA SEQUENCE IASKWIGIAL GGAHNNDLLL VAWANGNQIV SSTRWATGYV QPTAYTGTAT DATA SEQUENCE LTTLPETTIN STHWKWVFRC QGCTEWNNGG GIDVTSQGVL AWAFSNVAVD DATA SEQUENCE DPSDPQSTFS EHTDFGFFGI DYSTAHSANY QNYLN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.699 174.600 0.166 0.000 1.055 2 S CA 0.000 58.297 58.200 0.162 0.000 1.107 2 S CB 0.000 63.260 63.200 0.100 0.000 0.593 3 A N 2.334 125.292 122.820 0.229 0.000 2.366 3 A HA 0.829 5.149 4.320 0.001 0.000 0.249 3 A C 0.492 178.175 177.584 0.164 0.000 1.084 3 A CA 0.040 52.206 52.037 0.214 0.000 0.794 3 A CB 0.156 19.352 19.000 0.327 0.000 1.034 3 A HN 1.388 nan 8.150 nan 0.000 0.491 4 S N 0.344 116.158 115.700 0.190 0.000 2.685 4 S HA 0.553 5.023 4.470 0.001 0.000 0.282 4 S C -0.907 173.860 174.600 0.278 0.000 1.159 4 S CA -0.909 57.403 58.200 0.187 0.000 0.833 4 S CB 0.912 64.196 63.200 0.139 0.000 1.151 4 S HN 0.720 nan 8.310 nan 0.000 0.485 5 Q N 0.561 120.491 119.800 0.216 0.000 2.314 5 Q HA 0.586 4.927 4.340 0.001 0.000 0.258 5 Q C -1.058 175.109 176.000 0.279 0.000 0.954 5 Q CA -0.170 55.746 55.803 0.188 0.000 0.890 5 Q CB 0.602 29.408 28.738 0.113 0.000 1.210 5 Q HN 0.637 nan 8.270 nan 0.000 0.410 6 F N -1.960 118.067 119.950 0.129 0.000 2.645 6 F HA 0.592 5.119 4.527 0.001 0.000 0.310 6 F C -0.976 174.899 175.800 0.126 0.000 1.102 6 F CA -1.051 57.012 58.000 0.106 0.000 0.952 6 F CB 1.349 40.399 39.000 0.083 0.000 1.326 6 F HN 0.136 nan 8.300 nan 0.000 0.456 7 T N 1.579 116.267 114.554 0.223 0.000 2.794 7 T HA 0.191 4.542 4.350 0.001 0.000 0.280 7 T C -1.138 173.702 174.700 0.234 0.000 0.987 7 T CA -0.429 61.741 62.100 0.117 0.000 0.993 7 T CB 1.009 69.924 68.868 0.079 0.000 0.939 7 T HN 0.720 nan 8.240 nan 0.000 0.449 8 D N 4.372 124.893 120.400 0.201 0.000 2.371 8 D HA 0.076 4.717 4.640 0.001 0.000 0.256 8 D C -1.326 175.020 176.300 0.076 0.000 1.193 8 D CA -1.878 52.238 54.000 0.193 0.000 0.881 8 D CB 1.591 42.505 40.800 0.189 0.000 1.143 8 D HN 0.160 nan 8.370 nan 0.000 0.473 9 P HA -0.047 nan 4.420 nan 0.000 0.226 9 P C 1.025 178.323 177.300 -0.003 0.000 1.153 9 P CA 0.674 63.787 63.100 0.022 0.000 0.777 9 P CB 0.426 32.130 31.700 0.007 0.000 0.794 10 T N -0.704 113.834 114.554 -0.025 0.000 2.953 10 T HA -0.047 4.303 4.350 0.001 0.000 0.247 10 T C 1.850 176.517 174.700 -0.055 0.000 1.029 10 T CA 2.025 64.100 62.100 -0.042 0.000 1.144 10 T CB -0.875 67.957 68.868 -0.060 0.000 0.870 10 T HN 0.282 nan 8.240 nan 0.000 0.446 11 T N -0.775 113.714 114.554 -0.109 0.000 3.043 11 T HA 0.304 4.655 4.350 0.001 0.000 0.263 11 T C 2.012 176.727 174.700 0.024 0.000 1.094 11 T CA 1.091 63.093 62.100 -0.164 0.000 1.127 11 T CB -0.406 68.107 68.868 -0.591 0.000 0.905 11 T HN 0.527 nan 8.240 nan 0.000 0.490 12 G N 1.037 109.858 108.800 0.036 0.000 2.189 12 G HA2 -0.238 3.722 3.960 0.001 0.000 0.267 12 G HA3 -0.238 3.722 3.960 0.001 0.000 0.267 12 G C -0.051 174.906 174.900 0.094 0.000 0.975 12 G CA 0.066 45.217 45.100 0.085 0.000 0.644 12 G HN 0.524 nan 8.290 nan 0.000 0.537 13 F N 1.552 121.261 119.950 -0.402 0.000 2.607 13 F HA 0.329 4.857 4.527 0.001 0.000 0.374 13 F C 1.273 176.619 175.800 -0.757 0.000 1.104 13 F CA -0.209 57.230 58.000 -0.936 0.000 1.296 13 F CB 0.460 38.659 39.000 -1.334 0.000 1.085 13 F HN 0.197 nan 8.300 nan 0.000 0.584 14 Q N 3.377 122.873 119.800 -0.507 0.000 2.314 14 Q HA 0.473 4.813 4.340 0.001 0.000 0.259 14 Q C -1.230 174.435 176.000 -0.558 0.000 0.951 14 Q CA -0.358 55.226 55.803 -0.366 0.000 0.909 14 Q CB 1.424 30.109 28.738 -0.089 0.000 1.236 14 Q HN 0.420 nan 8.270 nan 0.000 0.444 15 F N -0.160 119.527 119.950 -0.440 0.000 2.618 15 F HA 0.489 5.016 4.527 0.001 0.000 0.332 15 F C 0.325 175.900 175.800 -0.376 0.000 1.061 15 F CA -0.784 56.937 58.000 -0.464 0.000 0.974 15 F CB 2.133 40.642 39.000 -0.818 0.000 1.310 15 F HN 0.180 nan 8.300 nan 0.000 0.491 16 T N 0.781 115.460 114.554 0.209 0.000 2.786 16 T HA 0.725 5.076 4.350 0.001 0.000 0.283 16 T C -0.050 174.951 174.700 0.502 0.000 0.992 16 T CA -0.512 61.769 62.100 0.301 0.000 0.954 16 T CB 1.263 70.301 68.868 0.283 0.000 0.934 16 T HN 0.996 nan 8.240 nan 0.000 0.440 17 G N 2.300 111.425 108.800 0.542 0.000 2.393 17 G HA2 0.578 4.539 3.960 0.001 0.000 0.264 17 G HA3 0.578 4.539 3.960 0.001 0.000 0.264 17 G C -1.916 173.092 174.900 0.179 0.000 1.221 17 G CA -0.415 44.972 45.100 0.478 0.000 0.912 17 G HN 0.941 nan 8.290 nan 0.000 0.483 18 I N -2.868 117.644 120.570 -0.095 0.000 3.102 18 I HA 0.821 4.992 4.170 0.001 0.000 0.310 18 I C -0.835 175.129 176.117 -0.254 0.000 1.246 18 I CA -0.976 60.183 61.300 -0.234 0.000 0.979 18 I CB 2.250 40.002 38.000 -0.414 0.000 1.267 18 I HN 0.402 nan 8.210 nan 0.000 0.451 19 T N 1.700 116.098 114.554 -0.261 0.000 2.770 19 T HA 0.278 4.628 4.350 0.001 0.000 0.283 19 T C -0.823 173.757 174.700 -0.201 0.000 0.988 19 T CA -0.083 61.856 62.100 -0.267 0.000 0.957 19 T CB 0.795 69.487 68.868 -0.293 0.000 0.930 19 T HN 0.780 nan 8.240 nan 0.000 0.443 20 D N 4.854 125.118 120.400 -0.226 0.000 2.382 20 D HA 0.098 4.738 4.640 0.001 0.000 0.259 20 D C -0.972 175.189 176.300 -0.232 0.000 1.224 20 D CA -1.875 51.988 54.000 -0.229 0.000 0.894 20 D CB 1.088 41.596 40.800 -0.486 0.000 1.127 20 D HN 0.142 nan 8.370 nan 0.000 0.487 21 P HA -0.092 nan 4.420 nan 0.000 0.229 21 P C 1.253 178.409 177.300 -0.240 0.000 1.160 21 P CA 0.201 63.195 63.100 -0.177 0.000 0.777 21 P CB 0.408 32.036 31.700 -0.121 0.000 0.814 22 V N 0.610 120.328 119.914 -0.326 0.000 2.283 22 V HA -0.144 3.977 4.120 0.001 0.000 0.243 22 V C 2.302 177.956 176.094 -0.734 0.000 1.039 22 V CA 1.754 63.733 62.300 -0.537 0.000 1.016 22 V CB -1.302 30.130 31.823 -0.652 0.000 0.650 22 V HN 0.233 nan 8.190 nan 0.000 0.449 23 H N -1.215 117.608 119.070 -0.411 0.000 2.652 23 H HA 0.194 4.750 4.556 0.001 0.000 0.274 23 H C 0.144 175.262 175.328 -0.350 0.000 1.021 23 H CA 0.169 55.916 56.048 -0.501 0.000 1.187 23 H CB 0.272 29.450 29.762 -0.974 0.000 1.505 23 H HN 0.411 nan 8.280 nan 0.000 0.530 24 D N 1.068 121.311 120.400 -0.261 0.000 2.723 24 D HA -0.134 4.507 4.640 0.001 0.000 0.236 24 D C -0.324 175.824 176.300 -0.253 0.000 1.138 24 D CA 0.314 54.180 54.000 -0.222 0.000 0.676 24 D CB -1.422 39.286 40.800 -0.153 0.000 1.069 24 D HN 0.105 nan 8.370 nan 0.000 0.430 25 V N 0.807 120.510 119.914 -0.352 0.000 2.407 25 V HA 0.289 4.409 4.120 0.001 0.000 0.278 25 V C 0.930 176.649 176.094 -0.625 0.000 1.037 25 V CA -0.205 61.786 62.300 -0.516 0.000 0.900 25 V CB 2.018 33.477 31.823 -0.607 0.000 0.983 25 V HN 0.029 nan 8.190 nan 0.000 0.459 26 T N 5.254 119.434 114.554 -0.622 0.000 2.799 26 T HA 0.588 4.939 4.350 0.001 0.000 0.286 26 T C -0.911 173.407 174.700 -0.637 0.000 0.973 26 T CA 0.026 61.797 62.100 -0.547 0.000 1.035 26 T CB 0.330 68.915 68.868 -0.472 0.000 0.932 26 T HN 0.462 nan 8.240 nan 0.000 0.469 27 Y N 0.906 121.083 120.300 -0.206 0.000 2.350 27 Y HA 0.642 5.192 4.550 0.001 0.000 0.338 27 Y C 0.627 176.514 175.900 -0.022 0.000 0.961 27 Y CA -0.985 57.066 58.100 -0.082 0.000 1.100 27 Y CB 2.110 40.670 38.460 0.168 0.000 1.179 27 Y HN 0.812 nan 8.280 nan 0.000 0.454 28 G N 2.403 111.044 108.800 -0.264 0.000 2.620 28 G HA2 0.740 4.701 3.960 0.001 0.000 0.301 28 G HA3 0.740 4.701 3.960 0.001 0.000 0.301 28 G C -1.987 172.474 174.900 -0.732 0.000 1.347 28 G CA -0.698 44.223 45.100 -0.298 0.000 0.971 28 G HN 0.338 nan 8.290 nan 0.000 0.488 29 F N 0.120 120.242 119.950 0.287 0.000 2.591 29 F HA 0.736 5.264 4.527 0.001 0.000 0.309 29 F C -0.235 175.793 175.800 0.379 0.000 1.098 29 F CA -1.015 57.164 58.000 0.299 0.000 0.937 29 F CB 2.743 41.925 39.000 0.304 0.000 1.250 29 F HN 0.452 nan 8.300 nan 0.000 0.447 30 V N 3.434 123.558 119.914 0.350 0.000 2.969 30 V HA 0.673 4.793 4.120 0.001 0.000 0.304 30 V C -1.909 174.270 176.094 0.141 0.000 1.192 30 V CA -0.729 61.757 62.300 0.310 0.000 0.962 30 V CB 1.982 33.915 31.823 0.183 0.000 1.045 30 V HN 0.570 nan 8.190 nan 0.000 0.428 31 F N 5.787 125.832 119.950 0.158 0.000 2.561 31 F HA 0.791 5.318 4.527 0.001 0.000 0.321 31 F C -2.174 173.522 175.800 -0.173 0.000 1.065 31 F CA -2.456 55.525 58.000 -0.032 0.000 0.934 31 F CB 1.947 40.762 39.000 -0.310 0.000 1.215 31 F HN 0.324 nan 8.300 nan 0.000 0.471 32 P HA 0.181 nan 4.420 nan 0.000 0.272 32 P C -2.669 174.668 177.300 0.061 0.000 1.240 32 P CA -1.359 61.454 63.100 -0.479 0.000 0.791 32 P CB -0.171 31.143 31.700 -0.643 0.000 0.978 33 P HA -0.010 nan 4.420 nan 0.000 0.263 33 P C -0.109 177.154 177.300 -0.063 0.000 1.175 33 P CA 0.559 63.666 63.100 0.011 0.000 0.761 33 P CB 0.053 31.741 31.700 -0.019 0.000 0.794 34 L N 1.866 122.946 121.223 -0.239 0.000 2.559 34 L HA 0.057 4.397 4.340 0.001 0.000 0.282 34 L C 1.070 177.856 176.870 -0.140 0.000 1.232 34 L CA -0.077 54.588 54.840 -0.290 0.000 0.885 34 L CB -0.108 41.715 42.059 -0.392 0.000 1.131 34 L HN 0.408 nan 8.230 nan 0.000 0.498 35 A N 1.982 124.739 122.820 -0.104 0.000 2.388 35 A HA 0.350 4.670 4.320 0.001 0.000 0.257 35 A C 1.110 178.654 177.584 -0.065 0.000 1.095 35 A CA 0.052 52.049 52.037 -0.067 0.000 0.791 35 A CB 0.557 19.528 19.000 -0.047 0.000 1.029 35 A HN 0.890 nan 8.150 nan 0.000 0.489 36 T N -1.007 113.517 114.554 -0.050 0.000 3.043 36 T HA 0.192 4.543 4.350 0.001 0.000 0.263 36 T C 0.664 175.343 174.700 -0.035 0.000 1.094 36 T CA 0.900 62.974 62.100 -0.043 0.000 1.127 36 T CB -0.459 68.388 68.868 -0.034 0.000 0.905 36 T HN 1.468 nan 8.240 nan 0.000 0.490 37 S N -0.888 114.793 115.700 -0.032 0.000 2.541 37 S HA 0.693 5.164 4.470 0.001 0.000 0.271 37 S C 0.266 174.851 174.600 -0.024 0.000 1.133 37 S CA -0.280 57.904 58.200 -0.026 0.000 0.876 37 S CB 1.527 64.715 63.200 -0.020 0.000 1.105 37 S HN 1.417 nan 8.310 nan 0.000 0.470 38 G N 1.238 110.025 108.800 -0.022 0.000 2.584 38 G HA2 0.361 4.321 3.960 0.001 0.000 0.229 38 G HA3 0.361 4.321 3.960 0.001 0.000 0.229 38 G C 0.153 175.040 174.900 -0.022 0.000 1.320 38 G CA -0.055 45.034 45.100 -0.019 0.000 0.891 38 G HN 2.077 nan 8.290 nan 0.000 0.573 39 A N -0.324 122.486 122.820 -0.017 0.000 2.322 39 A HA 0.657 4.978 4.320 0.001 0.000 0.269 39 A C 0.667 178.240 177.584 -0.018 0.000 1.094 39 A CA 0.104 52.130 52.037 -0.018 0.000 0.807 39 A CB 0.492 19.486 19.000 -0.011 0.000 1.047 39 A HN 0.757 nan 8.150 nan 0.000 0.487 40 Q N 0.886 120.674 119.800 -0.020 0.000 2.421 40 Q HA 0.165 4.506 4.340 0.001 0.000 0.255 40 Q C 0.699 176.707 176.000 0.014 0.000 1.013 40 Q CA 0.096 55.892 55.803 -0.010 0.000 0.895 40 Q CB 0.756 29.488 28.738 -0.011 0.000 1.271 40 Q HN 0.795 nan 8.270 nan 0.000 0.460 41 S N 0.439 116.154 115.700 0.025 0.000 2.563 41 S HA 0.020 4.491 4.470 0.001 0.000 0.284 41 S C 0.759 175.412 174.600 0.088 0.000 1.331 41 S CA 0.406 58.630 58.200 0.041 0.000 1.047 41 S CB 0.291 63.494 63.200 0.006 0.000 0.859 41 S HN 0.668 nan 8.310 nan 0.000 0.514 42 T N 0.448 115.059 114.554 0.095 0.000 3.129 42 T HA 0.294 4.644 4.350 0.001 0.000 0.267 42 T C 0.213 175.022 174.700 0.181 0.000 1.018 42 T CA -0.330 61.852 62.100 0.137 0.000 0.903 42 T CB -0.417 68.515 68.868 0.106 0.000 1.067 42 T HN 0.802 nan 8.240 nan 0.000 0.549 43 E N 1.061 121.351 120.200 0.150 0.000 2.264 43 E HA 0.705 5.055 4.350 0.001 0.000 0.260 43 E C -0.718 175.985 176.600 0.172 0.000 0.961 43 E CA -1.308 55.158 56.400 0.110 0.000 0.834 43 E CB 1.466 31.221 29.700 0.092 0.000 1.230 43 E HN 0.386 nan 8.360 nan 0.000 0.412 44 F N -1.448 118.536 119.950 0.057 0.000 2.741 44 F HA 0.624 5.151 4.527 0.001 0.000 0.313 44 F C -1.770 174.066 175.800 0.060 0.000 1.153 44 F CA -1.333 56.603 58.000 -0.106 0.000 0.931 44 F CB 0.986 39.480 39.000 -0.844 0.000 1.335 44 F HN 0.334 nan 8.300 nan 0.000 0.460 45 I N 1.254 121.978 120.570 0.257 0.000 2.474 45 I HA 0.754 4.924 4.170 0.001 0.000 0.294 45 I C 0.161 176.219 176.117 -0.100 0.000 1.005 45 I CA -0.714 60.562 61.300 -0.040 0.000 1.113 45 I CB 1.847 39.800 38.000 -0.078 0.000 1.289 45 I HN 0.972 nan 8.210 nan 0.000 0.436 46 G N 4.002 112.251 108.800 -0.919 0.000 2.818 46 G HA2 0.787 4.748 3.960 0.001 0.000 0.286 46 G HA3 0.787 4.748 3.960 0.001 0.000 0.286 46 G C -1.661 172.426 174.900 -1.355 0.000 1.364 46 G CA -0.416 43.955 45.100 -1.215 0.000 0.938 46 G HN 0.657 nan 8.290 nan 0.000 0.490 47 E N -1.696 117.885 120.200 -1.030 0.000 2.366 47 E HA 0.596 4.946 4.350 0.001 0.000 0.278 47 E C -1.886 174.525 176.600 -0.316 0.000 0.923 47 E CA -0.913 55.103 56.400 -0.641 0.000 0.761 47 E CB 2.411 31.661 29.700 -0.750 0.000 1.231 47 E HN 0.331 nan 8.360 nan 0.000 0.443 48 V N 2.299 122.188 119.914 -0.043 0.000 2.444 48 V HA 0.367 4.488 4.120 0.001 0.000 0.294 48 V C -0.730 175.222 176.094 -0.237 0.000 1.022 48 V CA -0.768 61.453 62.300 -0.131 0.000 0.850 48 V CB 1.727 33.635 31.823 0.142 0.000 0.992 48 V HN 0.629 nan 8.190 nan 0.000 0.426 49 V N 4.229 123.905 119.914 -0.396 0.000 2.313 49 V HA 0.840 4.960 4.120 0.001 0.000 0.278 49 V C 0.250 176.078 176.094 -0.443 0.000 1.017 49 V CA -0.422 61.671 62.300 -0.346 0.000 0.823 49 V CB 1.208 32.861 31.823 -0.283 0.000 1.010 49 V HN 0.953 nan 8.190 nan 0.000 0.443 50 A N 6.875 129.341 122.820 -0.589 0.000 2.371 50 A HA 0.960 5.280 4.320 0.001 0.000 0.311 50 A C -2.987 174.293 177.584 -0.506 0.000 1.068 50 A CA -2.023 49.600 52.037 -0.690 0.000 0.744 50 A CB 1.873 20.077 19.000 -1.328 0.000 1.239 50 A HN 0.576 nan 8.150 nan 0.000 0.435 51 P HA 0.086 nan 4.420 nan 0.000 0.268 51 P C 1.167 178.353 177.300 -0.191 0.000 1.208 51 P CA -0.115 62.701 63.100 -0.474 0.000 0.777 51 P CB 0.315 31.831 31.700 -0.305 0.000 0.875 52 I N -0.015 120.508 120.570 -0.079 0.000 2.567 52 I HA -0.180 3.990 4.170 0.001 0.000 0.257 52 I C 1.718 177.915 176.117 0.132 0.000 1.184 52 I CA 1.514 62.907 61.300 0.155 0.000 1.451 52 I CB -0.985 37.076 38.000 0.102 0.000 1.089 52 I HN 0.174 nan 8.210 nan 0.000 0.441 53 A N 0.905 123.758 122.820 0.055 0.000 2.125 53 A HA -0.022 4.298 4.320 0.001 0.000 0.219 53 A C 1.521 179.166 177.584 0.101 0.000 1.156 53 A CA 0.997 53.079 52.037 0.075 0.000 0.671 53 A CB -0.734 18.309 19.000 0.073 0.000 0.794 53 A HN 0.524 nan 8.150 nan 0.000 0.459 54 S N 1.046 116.833 115.700 0.145 0.000 2.414 54 S HA 0.216 4.686 4.470 0.001 0.000 0.290 54 S C 0.836 175.505 174.600 0.115 0.000 1.160 54 S CA -0.519 57.717 58.200 0.060 0.000 1.069 54 S CB 0.964 64.238 63.200 0.124 0.000 1.012 54 S HN 0.334 nan 8.310 nan 0.000 0.510 55 K N 2.085 122.383 120.400 -0.170 0.000 2.137 55 K HA 0.071 4.392 4.320 0.001 0.000 0.202 55 K C 0.618 177.242 176.600 0.040 0.000 1.052 55 K CA 0.678 56.921 56.287 -0.074 0.000 0.961 55 K CB 0.200 32.612 32.500 -0.146 0.000 0.741 55 K HN 0.873 nan 8.250 nan 0.000 0.452 56 W N -0.245 120.959 121.300 -0.161 0.000 3.167 56 W HA 0.521 5.181 4.660 0.001 0.000 0.324 56 W C -1.429 175.108 176.519 0.029 0.000 1.230 56 W CA -0.938 56.389 57.345 -0.031 0.000 1.184 56 W CB 0.721 30.010 29.460 -0.285 0.000 1.414 56 W HN -0.389 nan 8.180 nan 0.000 0.551 57 I N 2.353 123.274 120.570 0.586 0.000 2.545 57 I HA 0.585 4.756 4.170 0.001 0.000 0.292 57 I C 0.337 176.874 176.117 0.699 0.000 1.040 57 I CA -0.545 61.071 61.300 0.527 0.000 1.068 57 I CB 1.516 39.816 38.000 0.500 0.000 1.251 57 I HN 0.669 nan 8.210 nan 0.000 0.424 58 G N 6.027 115.250 108.800 0.706 0.000 2.448 58 G HA2 0.792 4.752 3.960 0.001 0.000 0.324 58 G HA3 0.792 4.752 3.960 0.001 0.000 0.324 58 G C -0.982 174.234 174.900 0.527 0.000 1.203 58 G CA -0.449 45.009 45.100 0.597 0.000 0.954 58 G HN 0.435 nan 8.290 nan 0.000 0.480 59 I N 1.142 121.979 120.570 0.445 0.000 2.406 59 I HA 0.505 4.676 4.170 0.001 0.000 0.290 59 I C 0.241 176.497 176.117 0.231 0.000 0.999 59 I CA -0.922 60.625 61.300 0.412 0.000 1.124 59 I CB 2.249 40.597 38.000 0.581 0.000 1.289 59 I HN 0.533 nan 8.210 nan 0.000 0.441 60 A N 6.888 129.782 122.820 0.123 0.000 2.256 60 A HA 0.553 4.873 4.320 0.001 0.000 0.317 60 A C 0.588 178.172 177.584 0.000 0.000 1.318 60 A CA -0.453 51.578 52.037 -0.010 0.000 0.894 60 A CB 0.440 19.394 19.000 -0.077 0.000 1.165 60 A HN 0.888 nan 8.150 nan 0.000 0.525 61 L N 2.383 123.603 121.223 -0.006 0.000 2.478 61 L HA 0.051 4.392 4.340 0.001 0.000 0.223 61 L C 1.905 178.920 176.870 0.241 0.000 1.140 61 L CA 1.176 56.105 54.840 0.148 0.000 0.842 61 L CB 0.199 42.447 42.059 0.315 0.000 0.953 61 L HN 0.819 nan 8.230 nan 0.000 0.452 62 G N -1.686 107.203 108.800 0.148 0.000 3.651 62 G HA2 0.359 4.320 3.960 0.001 0.000 0.279 62 G HA3 0.359 4.320 3.960 0.001 0.000 0.279 62 G C 1.063 176.005 174.900 0.070 0.000 1.024 62 G CA 0.320 45.547 45.100 0.212 0.000 0.813 62 G HN 0.319 nan 8.290 nan 0.000 0.518 63 G N -1.183 107.628 108.800 0.018 0.000 2.147 63 G HA2 0.223 4.184 3.960 0.001 0.000 0.244 63 G HA3 0.223 4.184 3.960 0.001 0.000 0.244 63 G C 0.271 175.233 174.900 0.104 0.000 1.005 63 G CA 0.373 45.506 45.100 0.055 0.000 0.713 63 G HN 1.646 nan 8.290 nan 0.000 0.515 64 A N -1.909 120.907 122.820 -0.007 0.000 2.587 64 A HA 0.803 5.124 4.320 0.001 0.000 0.293 64 A C 0.253 177.769 177.584 -0.113 0.000 1.087 64 A CA 0.693 52.716 52.037 -0.022 0.000 0.692 64 A CB 0.609 19.581 19.000 -0.046 0.000 1.291 64 A HN 0.902 nan 8.150 nan 0.000 0.407 65 H N 1.241 120.204 119.070 -0.179 0.000 2.321 65 H HA 0.014 4.570 4.556 0.001 0.000 0.300 65 H C 0.437 175.559 175.328 -0.344 0.000 1.087 65 H CA 2.206 58.134 56.048 -0.200 0.000 1.319 65 H CB 0.180 29.866 29.762 -0.127 0.000 1.379 65 H HN 0.590 nan 8.280 nan 0.000 0.501 66 N N 0.949 119.500 118.700 -0.247 0.000 2.487 66 N HA 0.054 4.794 4.740 0.001 0.000 0.292 66 N C -0.616 174.644 175.510 -0.418 0.000 1.108 66 N CA -0.151 52.699 53.050 -0.334 0.000 0.956 66 N CB 1.310 39.609 38.487 -0.313 0.000 1.176 66 N HN 0.396 nan 8.380 nan 0.000 0.484 67 N N 0.838 119.182 118.700 -0.593 0.000 2.780 67 N HA -0.156 4.585 4.740 0.001 0.000 0.248 67 N C -1.229 173.858 175.510 -0.705 0.000 1.102 67 N CA 1.151 53.943 53.050 -0.429 0.000 0.697 67 N CB -1.148 37.337 38.487 -0.004 0.000 1.028 67 N HN 0.803 nan 8.380 nan 0.000 0.554 68 D N -1.568 117.930 120.400 -1.502 0.000 2.623 68 D HA 0.307 4.947 4.640 0.001 0.000 0.241 68 D C -0.421 174.907 176.300 -1.619 0.000 1.241 68 D CA -0.780 52.382 54.000 -1.396 0.000 0.788 68 D CB 0.525 40.952 40.800 -0.621 0.000 1.413 68 D HN -0.038 nan 8.370 nan 0.000 0.429 69 L N 0.424 120.608 121.223 -1.731 0.000 2.455 69 L HA 0.367 4.708 4.340 0.001 0.000 0.272 69 L C -0.882 175.640 176.870 -0.581 0.000 1.174 69 L CA 0.202 54.407 54.840 -1.059 0.000 0.869 69 L CB -0.073 41.208 42.059 -1.297 0.000 1.130 69 L HN 0.399 nan 8.230 nan 0.000 0.474 70 L N 6.344 127.357 121.223 -0.349 0.000 2.346 70 L HA 0.544 4.885 4.340 0.001 0.000 0.276 70 L C -0.835 176.023 176.870 -0.020 0.000 1.006 70 L CA -0.747 54.007 54.840 -0.144 0.000 0.817 70 L CB 1.588 43.560 42.059 -0.144 0.000 1.272 70 L HN 0.494 nan 8.230 nan 0.000 0.421 71 L N 3.598 124.879 121.223 0.097 0.000 2.341 71 L HA 0.725 5.066 4.340 0.001 0.000 0.278 71 L C -0.715 176.269 176.870 0.190 0.000 1.005 71 L CA -0.849 54.077 54.840 0.145 0.000 0.818 71 L CB 2.094 44.273 42.059 0.200 0.000 1.259 71 L HN 0.276 nan 8.230 nan 0.000 0.418 72 V N 1.773 121.746 119.914 0.099 0.000 2.735 72 V HA 0.921 5.041 4.120 0.001 0.000 0.310 72 V C -0.218 175.777 176.094 -0.165 0.000 1.061 72 V CA -0.445 61.910 62.300 0.091 0.000 0.913 72 V CB 1.834 33.716 31.823 0.099 0.000 1.005 72 V HN 0.929 nan 8.190 nan 0.000 0.428 73 A N 3.569 126.321 122.820 -0.112 0.000 2.606 73 A HA 1.020 5.341 4.320 0.001 0.000 0.293 73 A C -1.865 175.635 177.584 -0.140 0.000 1.082 73 A CA -0.626 51.082 52.037 -0.548 0.000 0.685 73 A CB 1.811 20.093 19.000 -1.196 0.000 1.284 73 A HN 1.490 nan 8.150 nan 0.000 0.408 74 W N -0.796 120.139 121.300 -0.608 0.000 3.074 74 W HA 0.762 5.422 4.660 0.001 0.000 0.332 74 W C -0.330 175.572 176.519 -1.028 0.000 1.253 74 W CA -0.541 56.346 57.345 -0.764 0.000 1.180 74 W CB 1.039 30.286 29.460 -0.354 0.000 1.445 74 W HN 1.183 nan 8.180 nan 0.000 0.573 75 A N 2.327 124.543 122.820 -1.006 0.000 2.331 75 A HA 0.522 4.843 4.320 0.001 0.000 0.283 75 A C -0.772 176.685 177.584 -0.212 0.000 1.142 75 A CA -0.492 51.123 52.037 -0.703 0.000 0.812 75 A CB 0.576 19.088 19.000 -0.814 0.000 1.074 75 A HN 0.636 nan 8.150 nan 0.000 0.497 76 N N 1.359 119.968 118.700 -0.151 0.000 2.664 76 N HA 0.481 5.221 4.740 0.001 0.000 0.257 76 N C 0.561 176.037 175.510 -0.058 0.000 1.108 76 N CA 1.005 54.038 53.050 -0.028 0.000 0.822 76 N CB 0.553 39.062 38.487 0.035 0.000 1.199 76 N HN 1.380 nan 8.380 nan 0.000 0.529 77 G N 3.658 112.429 108.800 -0.048 0.000 2.565 77 G HA2 -0.382 3.579 3.960 0.001 0.000 0.295 77 G HA3 -0.382 3.579 3.960 0.001 0.000 0.295 77 G C 0.382 175.257 174.900 -0.042 0.000 1.165 77 G CA 0.433 45.512 45.100 -0.034 0.000 0.977 77 G HN 0.817 nan 8.290 nan 0.000 0.546 78 N N 0.402 119.083 118.700 -0.032 0.000 2.279 78 N HA 0.326 5.066 4.740 0.001 0.000 0.226 78 N C 0.374 175.861 175.510 -0.038 0.000 1.126 78 N CA 0.033 53.070 53.050 -0.022 0.000 0.846 78 N CB 0.415 38.900 38.487 -0.003 0.000 1.050 78 N HN 0.677 nan 8.380 nan 0.000 0.502 79 Q N 0.567 120.320 119.800 -0.078 0.000 2.377 79 Q HA 0.401 4.741 4.340 0.001 0.000 0.271 79 Q C -0.863 175.007 176.000 -0.217 0.000 1.077 79 Q CA -0.947 54.790 55.803 -0.110 0.000 0.820 79 Q CB 2.458 31.135 28.738 -0.102 0.000 1.347 79 Q HN 0.206 nan 8.270 nan 0.000 0.444 80 I N 2.441 122.862 120.570 -0.248 0.000 2.342 80 I HA 0.238 4.409 4.170 0.001 0.000 0.291 80 I C -0.195 175.588 176.117 -0.556 0.000 1.010 80 I CA -0.399 60.612 61.300 -0.482 0.000 1.308 80 I CB 1.148 38.853 38.000 -0.491 0.000 1.400 80 I HN 0.336 nan 8.210 nan 0.000 0.488 81 V N 6.442 125.863 119.914 -0.821 0.000 2.394 81 V HA 0.554 4.675 4.120 0.001 0.000 0.282 81 V C 0.259 175.611 176.094 -1.235 0.000 1.031 81 V CA -0.299 61.439 62.300 -0.937 0.000 0.881 81 V CB 1.574 32.768 31.823 -1.049 0.000 0.982 81 V HN 0.961 nan 8.190 nan 0.000 0.451 82 S N 3.146 118.331 115.700 -0.859 0.000 2.618 82 S HA 0.961 5.432 4.470 0.001 0.000 0.277 82 S C -0.634 173.714 174.600 -0.421 0.000 1.138 82 S CA -0.375 57.372 58.200 -0.755 0.000 0.844 82 S CB 2.362 65.135 63.200 -0.710 0.000 1.127 82 S HN 1.217 nan 8.310 nan 0.000 0.474 83 S N -0.165 115.374 115.700 -0.268 0.000 2.565 83 S HA 0.736 5.206 4.470 0.001 0.000 0.269 83 S C -0.770 173.830 174.600 0.001 0.000 1.153 83 S CA -0.631 57.515 58.200 -0.091 0.000 0.835 83 S CB 0.949 64.112 63.200 -0.062 0.000 1.122 83 S HN 1.464 nan 8.310 nan 0.000 0.462 84 T N 0.616 115.206 114.554 0.059 0.000 2.799 84 T HA 0.779 5.129 4.350 0.001 0.000 0.286 84 T C -0.276 174.502 174.700 0.130 0.000 0.973 84 T CA -0.866 61.283 62.100 0.083 0.000 1.035 84 T CB 0.609 69.560 68.868 0.139 0.000 0.932 84 T HN 0.765 nan 8.240 nan 0.000 0.469 85 R N 1.515 122.067 120.500 0.086 0.000 2.869 85 R HA 0.571 4.911 4.340 0.001 0.000 0.263 85 R C -1.525 174.877 176.300 0.170 0.000 1.066 85 R CA -0.979 55.203 56.100 0.138 0.000 0.960 85 R CB 2.253 32.598 30.300 0.075 0.000 1.221 85 R HN 0.745 nan 8.270 nan 0.000 0.474 86 W N -0.130 121.151 121.300 -0.033 0.000 3.296 86 W HA 0.637 5.297 4.660 0.001 0.000 0.314 86 W C -2.006 174.475 176.519 -0.064 0.000 1.238 86 W CA -0.283 57.030 57.345 -0.053 0.000 1.193 86 W CB 2.392 31.904 29.460 0.086 0.000 1.383 86 W HN 0.722 nan 8.180 nan 0.000 0.545 87 A N 2.131 124.784 122.820 -0.280 0.000 2.498 87 A HA 0.861 5.181 4.320 0.001 0.000 0.298 87 A C -0.730 176.820 177.584 -0.057 0.000 1.075 87 A CA -0.460 51.534 52.037 -0.073 0.000 0.714 87 A CB 1.835 20.757 19.000 -0.130 0.000 1.299 87 A HN 0.473 nan 8.150 nan 0.000 0.407 88 T N -2.086 112.514 114.554 0.076 0.000 2.916 88 T HA 0.644 4.994 4.350 0.001 0.000 0.292 88 T C 0.878 175.584 174.700 0.009 0.000 1.055 88 T CA 0.090 62.210 62.100 0.034 0.000 1.009 88 T CB 1.354 70.283 68.868 0.102 0.000 1.118 88 T HN 2.526 nan 8.240 nan 0.000 0.497 89 G N 0.349 109.116 108.800 -0.057 0.000 2.175 89 G HA2 -0.320 3.640 3.960 0.001 0.000 0.265 89 G HA3 -0.320 3.640 3.960 0.001 0.000 0.265 89 G C 0.340 175.268 174.900 0.046 0.000 0.979 89 G CA 0.621 45.716 45.100 -0.008 0.000 0.663 89 G HN 1.447 nan 8.290 nan 0.000 0.533 90 Y N -3.784 116.453 120.300 -0.105 0.000 4.234 90 Y HA -0.231 4.319 4.550 0.001 0.000 0.239 90 Y C 1.208 176.960 175.900 -0.246 0.000 1.197 90 Y CA 1.201 59.057 58.100 -0.407 0.000 2.027 90 Y CB -2.170 36.095 38.460 -0.326 0.000 1.619 90 Y HN 1.290 nan 8.280 nan 0.000 0.704 91 V N -2.663 117.309 119.914 0.096 0.000 3.177 91 V HA 0.689 4.810 4.120 0.001 0.000 0.319 91 V C 0.704 176.898 176.094 0.167 0.000 1.125 91 V CA -1.348 61.012 62.300 0.100 0.000 1.029 91 V CB 1.681 33.536 31.823 0.054 0.000 1.119 91 V HN 0.102 nan 8.190 nan 0.000 0.452 92 Q N 1.944 121.762 119.800 0.030 0.000 2.751 92 Q HA 0.067 4.407 4.340 0.001 0.000 0.338 92 Q C -2.406 173.555 176.000 -0.066 0.000 1.085 92 Q CA 0.170 55.916 55.803 -0.094 0.000 1.123 92 Q CB -0.365 28.256 28.738 -0.196 0.000 0.975 92 Q HN 0.684 nan 8.270 nan 0.000 0.399 93 P HA 0.065 nan 4.420 nan 0.000 0.268 93 P C -0.945 176.315 177.300 -0.067 0.000 1.205 93 P CA -0.088 62.965 63.100 -0.078 0.000 0.771 93 P CB 0.981 32.609 31.700 -0.120 0.000 0.858 94 T N -0.905 113.660 114.554 0.020 0.000 2.938 94 T HA 0.720 5.070 4.350 0.001 0.000 0.285 94 T C -0.068 174.686 174.700 0.089 0.000 1.028 94 T CA -1.115 61.002 62.100 0.028 0.000 1.005 94 T CB 0.878 69.766 68.868 0.033 0.000 1.157 94 T HN 0.328 nan 8.240 nan 0.000 0.550 95 A N 0.903 123.767 122.820 0.072 0.000 2.546 95 A HA 0.325 4.646 4.320 0.001 0.000 0.243 95 A C -0.209 177.465 177.584 0.150 0.000 1.063 95 A CA -0.277 51.819 52.037 0.100 0.000 0.757 95 A CB -0.910 18.121 19.000 0.052 0.000 0.991 95 A HN 0.797 nan 8.150 nan 0.000 0.503 96 Y N 2.780 123.115 120.300 0.058 0.000 2.511 96 Y HA 0.226 4.776 4.550 0.001 0.000 0.332 96 Y C 1.675 177.565 175.900 -0.017 0.000 1.177 96 Y CA 1.011 59.138 58.100 0.044 0.000 1.422 96 Y CB 0.826 39.336 38.460 0.084 0.000 1.271 96 Y HN 0.742 nan 8.280 nan 0.000 0.550 97 T N 1.382 115.598 114.554 -0.564 0.000 3.069 97 T HA 0.367 4.718 4.350 0.001 0.000 0.252 97 T C 0.870 175.164 174.700 -0.678 0.000 1.053 97 T CA 0.137 61.949 62.100 -0.481 0.000 0.964 97 T CB -0.357 68.312 68.868 -0.333 0.000 1.005 97 T HN 0.714 nan 8.240 nan 0.000 0.532 98 G N 0.985 108.932 108.800 -1.422 0.000 2.508 98 G HA2 0.462 4.422 3.960 0.001 0.000 0.278 98 G HA3 0.462 4.422 3.960 0.001 0.000 0.278 98 G C -0.639 174.094 174.900 -0.279 0.000 1.389 98 G CA -0.598 43.986 45.100 -0.860 0.000 1.050 98 G HN 0.269 nan 8.290 nan 0.000 0.522 99 T N 0.740 115.314 114.554 0.033 0.000 2.910 99 T HA 0.595 4.946 4.350 0.001 0.000 0.323 99 T C -0.114 174.746 174.700 0.266 0.000 1.091 99 T CA 0.189 62.361 62.100 0.119 0.000 0.960 99 T CB 0.562 69.490 68.868 0.099 0.000 1.024 99 T HN 0.933 nan 8.240 nan 0.000 0.509 100 A N 2.801 125.788 122.820 0.278 0.000 2.456 100 A HA 0.652 4.972 4.320 0.001 0.000 0.288 100 A C -0.174 177.521 177.584 0.185 0.000 1.042 100 A CA -0.803 51.398 52.037 0.273 0.000 0.738 100 A CB 1.304 20.509 19.000 0.341 0.000 1.266 100 A HN 0.473 nan 8.150 nan 0.000 0.407 101 T N 3.317 117.949 114.554 0.130 0.000 2.791 101 T HA 0.483 4.834 4.350 0.001 0.000 0.288 101 T C -0.380 174.376 174.700 0.093 0.000 0.999 101 T CA -0.106 62.054 62.100 0.101 0.000 0.952 101 T CB 0.423 69.341 68.868 0.082 0.000 0.938 101 T HN 0.493 nan 8.240 nan 0.000 0.444 102 L N 3.772 125.057 121.223 0.103 0.000 2.260 102 L HA 0.408 4.749 4.340 0.001 0.000 0.289 102 L C 0.244 177.202 176.870 0.147 0.000 1.057 102 L CA -0.275 54.643 54.840 0.131 0.000 0.811 102 L CB 0.902 43.052 42.059 0.151 0.000 1.184 102 L HN 0.595 nan 8.230 nan 0.000 0.429 103 T N 1.252 115.902 114.554 0.160 0.000 2.792 103 T HA 0.227 4.578 4.350 0.001 0.000 0.280 103 T C 0.045 174.873 174.700 0.213 0.000 0.990 103 T CA -0.450 61.741 62.100 0.151 0.000 0.960 103 T CB 1.425 70.353 68.868 0.100 0.000 0.939 103 T HN 0.391 nan 8.240 nan 0.000 0.439 104 T N 4.822 119.524 114.554 0.247 0.000 2.752 104 T HA 0.314 4.664 4.350 0.001 0.000 0.295 104 T C 0.484 175.284 174.700 0.167 0.000 0.923 104 T CA -0.257 62.026 62.100 0.306 0.000 1.112 104 T CB -0.139 68.924 68.868 0.325 0.000 0.884 104 T HN 0.302 nan 8.240 nan 0.000 0.525 105 L N 6.019 127.312 121.223 0.117 0.000 2.418 105 L HA 0.270 4.611 4.340 0.001 0.000 0.265 105 L C -1.185 175.719 176.870 0.058 0.000 1.143 105 L CA -2.278 52.603 54.840 0.068 0.000 0.809 105 L CB 0.848 42.932 42.059 0.042 0.000 1.124 105 L HN 0.378 nan 8.230 nan 0.000 0.456 106 P HA -0.105 nan 4.420 nan 0.000 0.225 106 P C 0.685 177.985 177.300 -0.001 0.000 1.148 106 P CA 0.771 63.890 63.100 0.031 0.000 0.779 106 P CB 0.259 31.978 31.700 0.032 0.000 0.780 107 E N -1.261 118.910 120.200 -0.049 0.000 2.409 107 E HA -0.037 4.314 4.350 0.001 0.000 0.198 107 E C 0.412 176.968 176.600 -0.074 0.000 1.024 107 E CA 0.549 56.869 56.400 -0.133 0.000 0.861 107 E CB -1.140 28.346 29.700 -0.357 0.000 0.788 107 E HN 0.168 nan 8.360 nan 0.000 0.521 108 T N 1.283 115.840 114.554 0.006 0.000 2.905 108 T HA 0.097 4.447 4.350 0.001 0.000 0.299 108 T C -0.060 174.687 174.700 0.078 0.000 1.024 108 T CA 0.604 62.760 62.100 0.093 0.000 1.151 108 T CB 0.469 69.452 68.868 0.191 0.000 0.987 108 T HN -0.050 nan 8.240 nan 0.000 0.535 109 T N 4.096 118.711 114.554 0.102 0.000 3.071 109 T HA 0.475 4.826 4.350 0.001 0.000 0.311 109 T C -0.432 174.347 174.700 0.133 0.000 1.042 109 T CA -0.545 61.603 62.100 0.080 0.000 1.028 109 T CB 0.714 69.603 68.868 0.035 0.000 1.068 109 T HN 0.430 nan 8.240 nan 0.000 0.451 110 I N 4.678 125.319 120.570 0.117 0.000 2.389 110 I HA 0.438 4.609 4.170 0.001 0.000 0.288 110 I C -0.025 176.156 176.117 0.106 0.000 0.999 110 I CA -0.843 60.543 61.300 0.144 0.000 1.129 110 I CB 1.372 39.438 38.000 0.110 0.000 1.288 110 I HN 0.638 nan 8.210 nan 0.000 0.444 111 N N 2.947 121.722 118.700 0.125 0.000 3.100 111 N HA 0.275 5.016 4.740 0.001 0.000 0.344 111 N C 0.682 176.250 175.510 0.096 0.000 1.413 111 N CA -0.486 52.620 53.050 0.094 0.000 0.752 111 N CB 0.330 38.864 38.487 0.079 0.000 1.519 111 N HN 0.385 nan 8.380 nan 0.000 0.620 112 S N -2.327 113.419 115.700 0.076 0.000 2.453 112 S HA -0.099 4.371 4.470 0.001 0.000 0.231 112 S C 1.281 175.916 174.600 0.058 0.000 1.005 112 S CA 1.491 59.726 58.200 0.059 0.000 0.949 112 S CB -1.176 62.049 63.200 0.042 0.000 0.774 112 S HN 0.857 nan 8.310 nan 0.000 0.510 113 T N -2.652 111.954 114.554 0.086 0.000 2.969 113 T HA 0.370 4.720 4.350 0.001 0.000 0.250 113 T C 0.082 174.676 174.700 -0.177 0.000 1.021 113 T CA -0.213 61.891 62.100 0.007 0.000 1.003 113 T CB -0.094 68.825 68.868 0.085 0.000 1.040 113 T HN 0.486 nan 8.240 nan 0.000 0.492 114 H N -0.026 119.070 119.070 0.043 0.000 2.980 114 H HA 0.589 5.145 4.556 0.001 0.000 0.367 114 H C -1.245 174.177 175.328 0.156 0.000 1.206 114 H CA -1.407 54.654 56.048 0.022 0.000 1.126 114 H CB 1.146 30.874 29.762 -0.057 0.000 1.838 114 H HN 0.400 nan 8.280 nan 0.000 0.552 115 W N 1.433 122.805 121.300 0.120 0.000 2.587 115 W HA 0.595 5.255 4.660 0.001 0.000 0.324 115 W C -1.244 175.337 176.519 0.104 0.000 1.040 115 W CA -1.053 56.347 57.345 0.092 0.000 1.222 115 W CB 1.267 30.762 29.460 0.059 0.000 1.381 115 W HN 0.495 nan 8.180 nan 0.000 0.483 116 K N 3.866 124.459 120.400 0.322 0.000 2.464 116 K HA 0.198 4.519 4.320 0.001 0.000 0.252 116 K C -1.503 175.295 176.600 0.330 0.000 1.000 116 K CA -0.467 55.926 56.287 0.178 0.000 0.951 116 K CB 0.884 33.410 32.500 0.044 0.000 1.183 116 K HN 0.467 nan 8.250 nan 0.000 0.445 117 W N 6.148 127.575 121.300 0.212 0.000 2.308 117 W HA 0.341 5.002 4.660 0.001 0.000 0.311 117 W C -1.393 175.251 176.519 0.208 0.000 1.088 117 W CA -0.721 56.786 57.345 0.270 0.000 1.309 117 W CB 0.677 30.400 29.460 0.438 0.000 1.229 117 W HN 0.142 nan 8.180 nan 0.000 0.427 118 V N 9.493 129.388 119.914 -0.033 0.000 2.370 118 V HA 0.509 4.630 4.120 0.001 0.000 0.283 118 V C -0.330 175.588 176.094 -0.293 0.000 1.023 118 V CA -0.680 61.467 62.300 -0.255 0.000 0.857 118 V CB 0.190 31.911 31.823 -0.170 0.000 0.985 118 V HN 0.299 nan 8.190 nan 0.000 0.443 119 F N 2.235 121.881 119.950 -0.506 0.000 2.599 119 F HA 0.795 5.322 4.527 0.001 0.000 0.311 119 F C -0.642 175.011 175.800 -0.245 0.000 1.076 119 F CA -1.354 56.374 58.000 -0.455 0.000 0.937 119 F CB 1.732 40.204 39.000 -0.880 0.000 1.282 119 F HN 0.380 nan 8.300 nan 0.000 0.460 120 R N 1.878 122.397 120.500 0.033 0.000 2.393 120 R HA 0.644 4.985 4.340 0.001 0.000 0.310 120 R C -1.865 174.465 176.300 0.051 0.000 0.968 120 R CA -0.540 55.552 56.100 -0.013 0.000 0.867 120 R CB 1.477 31.781 30.300 0.006 0.000 1.124 120 R HN 1.016 nan 8.270 nan 0.000 0.450 121 C N 5.280 124.495 119.300 -0.143 0.000 2.301 121 C HA 0.351 4.812 4.460 0.001 0.000 0.313 121 C C -0.408 174.468 174.990 -0.190 0.000 1.121 121 C CA -0.440 58.448 59.018 -0.216 0.000 1.507 121 C CB 0.618 28.027 27.740 -0.552 0.000 1.975 121 C HN 0.813 nan 8.230 nan 0.000 0.425 122 Q N 2.044 121.834 119.800 -0.017 0.000 2.261 122 Q HA 0.463 4.803 4.340 0.001 0.000 0.252 122 Q C 1.064 177.121 176.000 0.095 0.000 0.915 122 Q CA 0.597 56.426 55.803 0.043 0.000 0.915 122 Q CB 1.372 30.149 28.738 0.066 0.000 1.204 122 Q HN 1.059 nan 8.270 nan 0.000 0.421 123 G N 1.490 110.364 108.800 0.123 0.000 2.198 123 G HA2 -0.291 3.670 3.960 0.001 0.000 0.260 123 G HA3 -0.291 3.670 3.960 0.001 0.000 0.260 123 G C 0.408 175.468 174.900 0.267 0.000 1.025 123 G CA 0.202 45.408 45.100 0.176 0.000 0.769 123 G HN 0.739 nan 8.290 nan 0.000 0.507 124 C N -0.121 119.344 119.300 0.276 0.000 2.799 124 C HA 0.278 4.738 4.460 0.001 0.000 0.267 124 C C 2.704 178.083 174.990 0.649 0.000 1.257 124 C CA 1.256 60.543 59.018 0.448 0.000 1.702 124 C CB -0.686 27.220 27.740 0.277 0.000 1.934 124 C HN 0.851 nan 8.230 nan 0.000 0.594 125 T N -2.190 112.606 114.554 0.402 0.000 3.081 125 T HA 0.076 4.427 4.350 0.001 0.000 0.255 125 T C 0.288 174.849 174.700 -0.232 0.000 1.113 125 T CA 0.931 63.136 62.100 0.174 0.000 1.082 125 T CB 0.098 69.056 68.868 0.150 0.000 0.939 125 T HN 0.415 nan 8.240 nan 0.000 0.506 126 E N 0.732 120.834 120.200 -0.164 0.000 2.246 126 E HA 0.324 4.674 4.350 0.001 0.000 0.266 126 E C -1.106 175.477 176.600 -0.027 0.000 0.880 126 E CA -0.618 55.610 56.400 -0.287 0.000 0.762 126 E CB 1.503 31.155 29.700 -0.080 0.000 1.180 126 E HN 0.363 nan 8.360 nan 0.000 0.416 127 W N 1.962 123.378 121.300 0.193 0.000 2.576 127 W HA 0.185 4.845 4.660 0.001 0.000 0.360 127 W C 1.416 178.027 176.519 0.153 0.000 1.109 127 W CA -0.946 56.557 57.345 0.263 0.000 1.237 127 W CB 0.068 29.756 29.460 0.380 0.000 1.369 127 W HN 0.448 nan 8.180 nan 0.000 0.609 128 N N 0.804 119.703 118.700 0.333 0.000 2.550 128 N HA -0.195 4.545 4.740 0.001 0.000 0.186 128 N C 0.484 175.999 175.510 0.009 0.000 1.110 128 N CA 0.854 53.945 53.050 0.069 0.000 0.912 128 N CB -0.713 37.713 38.487 -0.102 0.000 0.968 128 N HN 0.460 nan 8.380 nan 0.000 0.448 129 N N -0.178 118.560 118.700 0.064 0.000 2.461 129 N HA 0.052 4.792 4.740 0.001 0.000 0.188 129 N C 1.154 176.757 175.510 0.154 0.000 1.134 129 N CA 0.836 53.949 53.050 0.105 0.000 0.878 129 N CB -0.370 38.259 38.487 0.237 0.000 0.972 129 N HN 0.351 nan 8.380 nan 0.000 0.456 130 G N -1.364 107.522 108.800 0.143 0.000 2.195 130 G HA2 -0.201 3.760 3.960 0.001 0.000 0.246 130 G HA3 -0.201 3.760 3.960 0.001 0.000 0.246 130 G C 0.398 175.335 174.900 0.062 0.000 0.984 130 G CA 0.155 45.306 45.100 0.085 0.000 0.633 130 G HN 0.794 nan 8.290 nan 0.000 0.525 131 G N -0.777 108.113 108.800 0.150 0.000 2.543 131 G HA2 0.860 4.820 3.960 0.001 0.000 0.290 131 G HA3 0.860 4.820 3.960 0.001 0.000 0.290 131 G C 0.563 175.175 174.900 -0.479 0.000 1.310 131 G CA 0.721 45.838 45.100 0.029 0.000 1.025 131 G HN 1.758 nan 8.290 nan 0.000 0.502 132 G N -1.409 106.830 108.800 -0.935 0.000 2.368 132 G HA2 0.434 4.394 3.960 0.001 0.000 0.269 132 G HA3 0.434 4.394 3.960 0.001 0.000 0.269 132 G C -1.012 173.387 174.900 -0.834 0.000 1.291 132 G CA -0.237 43.847 45.100 -1.694 0.000 0.903 132 G HN 1.342 nan 8.290 nan 0.000 0.483 133 I N -1.592 118.640 120.570 -0.563 0.000 2.562 133 I HA 0.759 4.930 4.170 0.001 0.000 0.301 133 I C -1.535 174.389 176.117 -0.321 0.000 1.003 133 I CA -0.756 60.338 61.300 -0.344 0.000 1.127 133 I CB 2.316 40.106 38.000 -0.350 0.000 1.304 133 I HN 0.367 nan 8.210 nan 0.000 0.446 134 D N 4.957 125.200 120.400 -0.262 0.000 2.396 134 D HA 0.206 4.846 4.640 0.001 0.000 0.225 134 D C 0.937 177.082 176.300 -0.258 0.000 1.121 134 D CA -0.593 53.289 54.000 -0.196 0.000 0.853 134 D CB 1.732 42.474 40.800 -0.097 0.000 1.043 134 D HN 0.528 nan 8.370 nan 0.000 0.500 135 V N 2.019 121.765 119.914 -0.280 0.000 3.510 135 V HA 0.002 4.122 4.120 0.001 0.000 0.270 135 V C 1.393 177.478 176.094 -0.016 0.000 1.201 135 V CA 1.528 63.638 62.300 -0.316 0.000 1.166 135 V CB -1.061 30.622 31.823 -0.232 0.000 0.825 135 V HN 0.641 nan 8.190 nan 0.000 0.484 136 T N -2.008 112.532 114.554 -0.023 0.000 3.086 136 T HA 0.326 4.676 4.350 0.001 0.000 0.250 136 T C 0.814 175.532 174.700 0.030 0.000 1.074 136 T CA 0.475 62.577 62.100 0.004 0.000 0.988 136 T CB -0.122 68.722 68.868 -0.039 0.000 0.988 136 T HN 0.850 nan 8.240 nan 0.000 0.530 137 S N 0.331 116.067 115.700 0.060 0.000 2.874 137 S HA 0.715 5.185 4.470 0.001 0.000 0.318 137 S C -1.458 173.198 174.600 0.093 0.000 1.109 137 S CA -0.954 57.282 58.200 0.059 0.000 0.878 137 S CB 1.367 64.585 63.200 0.031 0.000 1.307 137 S HN 0.160 nan 8.310 nan 0.000 0.592 138 Q N -0.239 119.581 119.800 0.034 0.000 2.256 138 Q HA 0.798 5.139 4.340 0.001 0.000 0.257 138 Q C 0.158 176.146 176.000 -0.020 0.000 0.936 138 Q CA 0.020 55.800 55.803 -0.038 0.000 0.903 138 Q CB 1.572 30.287 28.738 -0.038 0.000 1.263 138 Q HN 1.005 nan 8.270 nan 0.000 0.440 139 G N -0.173 108.556 108.800 -0.120 0.000 2.870 139 G HA2 0.690 4.651 3.960 0.001 0.000 0.299 139 G HA3 0.690 4.651 3.960 0.001 0.000 0.299 139 G C -1.519 173.295 174.900 -0.143 0.000 1.324 139 G CA -0.616 44.460 45.100 -0.041 0.000 0.808 139 G HN 0.396 nan 8.290 nan 0.000 0.535 140 V N 0.436 120.293 119.914 -0.094 0.000 2.540 140 V HA 0.589 4.709 4.120 0.001 0.000 0.302 140 V C -0.297 175.673 176.094 -0.207 0.000 1.035 140 V CA -0.492 61.717 62.300 -0.152 0.000 0.873 140 V CB 1.383 33.166 31.823 -0.065 0.000 0.992 140 V HN 0.571 nan 8.190 nan 0.000 0.428 141 L N 3.339 124.262 121.223 -0.500 0.000 2.322 141 L HA 0.983 5.323 4.340 0.001 0.000 0.269 141 L C 0.130 176.731 176.870 -0.449 0.000 1.012 141 L CA -0.506 53.992 54.840 -0.571 0.000 0.815 141 L CB 2.039 43.462 42.059 -1.060 0.000 1.295 141 L HN 0.779 nan 8.230 nan 0.000 0.438 142 A N 1.011 123.693 122.820 -0.231 0.000 2.515 142 A HA 0.800 5.120 4.320 0.001 0.000 0.296 142 A C -1.810 175.719 177.584 -0.091 0.000 1.094 142 A CA -0.565 51.311 52.037 -0.268 0.000 0.718 142 A CB 1.606 20.383 19.000 -0.372 0.000 1.307 142 A HN 0.752 nan 8.150 nan 0.000 0.408 143 W N -0.421 120.797 121.300 -0.136 0.000 2.882 143 W HA 0.833 5.494 4.660 0.001 0.000 0.345 143 W C -0.601 175.917 176.519 -0.001 0.000 1.125 143 W CA -0.758 56.540 57.345 -0.079 0.000 1.167 143 W CB 1.521 30.735 29.460 -0.411 0.000 1.431 143 W HN 1.177 nan 8.180 nan 0.000 0.543 144 A N 2.332 125.439 122.820 0.478 0.000 2.435 144 A HA 0.860 5.181 4.320 0.001 0.000 0.304 144 A C -2.405 175.417 177.584 0.397 0.000 1.064 144 A CA -0.682 51.553 52.037 0.330 0.000 0.727 144 A CB 2.307 21.477 19.000 0.284 0.000 1.284 144 A HN 0.717 nan 8.150 nan 0.000 0.415 145 F N 1.289 121.241 119.950 0.002 0.000 2.578 145 F HA 0.747 5.274 4.527 0.001 0.000 0.311 145 F C -0.330 175.088 175.800 -0.637 0.000 1.094 145 F CA -0.186 57.640 58.000 -0.290 0.000 0.923 145 F CB 2.178 41.072 39.000 -0.177 0.000 1.230 145 F HN 0.618 nan 8.300 nan 0.000 0.450 146 S N 2.994 117.659 115.700 -1.725 0.000 2.541 146 S HA 0.326 4.797 4.470 0.001 0.000 0.280 146 S C -0.362 173.451 174.600 -1.312 0.000 1.112 146 S CA -0.709 56.712 58.200 -1.298 0.000 0.925 146 S CB 0.979 63.389 63.200 -1.317 0.000 1.067 146 S HN 0.778 nan 8.310 nan 0.000 0.479 147 N N 2.703 121.040 118.700 -0.606 0.000 2.268 147 N HA 0.113 4.854 4.740 0.001 0.000 0.204 147 N C -0.475 174.940 175.510 -0.158 0.000 1.124 147 N CA -0.030 52.853 53.050 -0.277 0.000 0.838 147 N CB 0.185 38.703 38.487 0.052 0.000 0.994 147 N HN 0.232 nan 8.380 nan 0.000 0.489 148 V N 0.716 120.525 119.914 -0.175 0.000 2.495 148 V HA 0.695 4.816 4.120 0.001 0.000 0.298 148 V C 0.367 176.436 176.094 -0.042 0.000 1.031 148 V CA -1.472 60.789 62.300 -0.064 0.000 0.871 148 V CB 1.111 32.936 31.823 0.003 0.000 0.988 148 V HN 0.385 nan 8.190 nan 0.000 0.432 149 A N 4.376 127.163 122.820 -0.056 0.000 2.520 149 A HA 0.471 4.791 4.320 0.001 0.000 0.235 149 A C 0.447 177.962 177.584 -0.115 0.000 1.065 149 A CA 0.142 52.114 52.037 -0.107 0.000 0.764 149 A CB 0.305 19.237 19.000 -0.113 0.000 1.002 149 A HN 1.473 nan 8.150 nan 0.000 0.502 150 V N 0.204 119.928 119.914 -0.317 0.000 3.237 150 V HA 0.137 4.257 4.120 0.001 0.000 0.305 150 V C 0.756 176.707 176.094 -0.238 0.000 1.096 150 V CA 0.352 62.427 62.300 -0.376 0.000 1.130 150 V CB 0.318 31.540 31.823 -1.000 0.000 1.048 150 V HN 0.834 nan 8.190 nan 0.000 0.484 151 D N 0.503 120.816 120.400 -0.145 0.000 2.178 151 D HA -0.001 4.640 4.640 0.001 0.000 0.202 151 D C 0.419 176.665 176.300 -0.091 0.000 0.974 151 D CA 2.003 55.949 54.000 -0.091 0.000 0.841 151 D CB 0.047 40.808 40.800 -0.065 0.000 0.953 151 D HN 0.880 nan 8.370 nan 0.000 0.478 152 D N -1.372 118.964 120.400 -0.107 0.000 2.323 152 D HA 0.155 4.795 4.640 0.001 0.000 0.242 152 D C -2.217 174.073 176.300 -0.016 0.000 1.347 152 D CA -1.828 52.141 54.000 -0.051 0.000 0.988 152 D CB 1.735 42.530 40.800 -0.008 0.000 1.314 152 D HN -0.244 nan 8.370 nan 0.000 0.564 153 P HA -0.097 nan 4.420 nan 0.000 0.222 153 P C 1.186 178.680 177.300 0.323 0.000 1.147 153 P CA 0.855 64.031 63.100 0.127 0.000 0.790 153 P CB 0.217 31.931 31.700 0.025 0.000 0.780 154 S N -2.422 113.368 115.700 0.150 0.000 2.522 154 S HA -0.032 4.439 4.470 0.001 0.000 0.227 154 S C 0.830 175.493 174.600 0.106 0.000 0.986 154 S CA 0.159 58.420 58.200 0.103 0.000 0.929 154 S CB -0.708 62.519 63.200 0.045 0.000 0.769 154 S HN 0.019 nan 8.310 nan 0.000 0.529 155 D N 2.457 122.953 120.400 0.161 0.000 2.359 155 D HA 0.383 5.024 4.640 0.001 0.000 0.230 155 D C -1.974 174.466 176.300 0.234 0.000 1.118 155 D CA -2.593 51.489 54.000 0.137 0.000 0.844 155 D CB 1.748 42.606 40.800 0.098 0.000 1.059 155 D HN -0.052 nan 8.370 nan 0.000 0.493 156 P HA -0.114 nan 4.420 nan 0.000 0.219 156 P C 0.638 178.006 177.300 0.113 0.000 1.146 156 P CA 0.920 64.002 63.100 -0.031 0.000 0.808 156 P CB 0.326 31.961 31.700 -0.109 0.000 0.779 157 Q N -0.725 119.147 119.800 0.121 0.000 2.222 157 Q HA 0.138 4.479 4.340 0.001 0.000 0.206 157 Q C 0.441 176.513 176.000 0.120 0.000 0.877 157 Q CA -0.080 55.790 55.803 0.112 0.000 0.958 157 Q CB -0.479 28.288 28.738 0.048 0.000 1.075 157 Q HN 0.127 nan 8.270 nan 0.000 0.483 158 S N 1.376 117.205 115.700 0.214 0.000 2.558 158 S HA 0.064 4.534 4.470 0.001 0.000 0.288 158 S C 0.542 175.141 174.600 -0.002 0.000 1.318 158 S CA -0.068 58.192 58.200 0.100 0.000 1.056 158 S CB 0.494 63.738 63.200 0.074 0.000 0.853 158 S HN 0.456 nan 8.310 nan 0.000 0.505 159 T N 2.121 116.603 114.554 -0.120 0.000 2.788 159 T HA 0.633 4.984 4.350 0.001 0.000 0.287 159 T C -0.217 174.344 174.700 -0.232 0.000 1.007 159 T CA -0.393 61.519 62.100 -0.312 0.000 1.005 159 T CB 0.229 68.964 68.868 -0.221 0.000 1.012 159 T HN 0.856 nan 8.240 nan 0.000 0.530 160 F N -2.533 117.286 119.950 -0.219 0.000 2.858 160 F HA 0.641 5.168 4.527 0.001 0.000 0.319 160 F C -0.472 175.272 175.800 -0.094 0.000 1.166 160 F CA -1.295 56.573 58.000 -0.219 0.000 0.899 160 F CB 0.586 39.316 39.000 -0.450 0.000 1.332 160 F HN 0.807 nan 8.300 nan 0.000 0.461 161 S N -0.962 114.926 115.700 0.313 0.000 2.687 161 S HA 0.410 4.880 4.470 0.001 0.000 0.283 161 S C -0.422 174.426 174.600 0.413 0.000 1.170 161 S CA -0.742 57.597 58.200 0.232 0.000 1.008 161 S CB 1.596 64.890 63.200 0.156 0.000 1.026 161 S HN 0.958 nan 8.310 nan 0.000 0.541 162 E N 0.910 121.243 120.200 0.221 0.000 2.481 162 E HA -0.051 4.299 4.350 0.001 0.000 0.263 162 E C -0.191 176.551 176.600 0.236 0.000 0.992 162 E CA -0.281 56.193 56.400 0.123 0.000 0.938 162 E CB 0.136 29.805 29.700 -0.052 0.000 0.933 162 E HN 0.821 nan 8.360 nan 0.000 0.453 163 H N 1.114 120.519 119.070 0.558 0.000 3.016 163 H HA -0.026 4.530 4.556 0.001 0.000 0.345 163 H C 1.062 176.498 175.328 0.179 0.000 1.066 163 H CA 0.524 56.713 56.048 0.235 0.000 1.390 163 H CB 0.299 30.213 29.762 0.255 0.000 1.344 163 H HN 0.545 nan 8.280 nan 0.000 0.605 164 T N -2.334 112.358 114.554 0.230 0.000 3.065 164 T HA 0.076 4.426 4.350 0.001 0.000 0.252 164 T C 0.149 175.003 174.700 0.256 0.000 1.099 164 T CA 0.575 62.811 62.100 0.226 0.000 1.063 164 T CB 0.133 69.105 68.868 0.174 0.000 0.948 164 T HN 0.659 nan 8.240 nan 0.000 0.506 165 D N 0.038 120.618 120.400 0.300 0.000 2.623 165 D HA 0.548 5.188 4.640 0.001 0.000 0.241 165 D C -1.619 174.734 176.300 0.089 0.000 1.241 165 D CA -1.053 53.042 54.000 0.159 0.000 0.788 165 D CB 1.909 42.906 40.800 0.329 0.000 1.413 165 D HN 0.205 nan 8.370 nan 0.000 0.429 166 F N -0.429 119.304 119.950 -0.362 0.000 2.662 166 F HA 0.947 5.475 4.527 0.001 0.000 0.312 166 F C -0.246 174.656 175.800 -1.497 0.000 1.113 166 F CA -0.716 56.683 58.000 -1.003 0.000 0.951 166 F CB 1.614 40.103 39.000 -0.851 0.000 1.344 166 F HN 0.434 nan 8.300 nan 0.000 0.462 167 G N 0.072 107.648 108.800 -2.040 0.000 2.608 167 G HA2 0.647 4.607 3.960 0.001 0.000 0.291 167 G HA3 0.647 4.607 3.960 0.001 0.000 0.291 167 G C -2.515 171.525 174.900 -1.433 0.000 1.425 167 G CA -0.978 43.207 45.100 -1.525 0.000 0.787 167 G HN 0.605 nan 8.290 nan 0.000 0.484 168 F N -0.388 119.476 119.950 -0.144 0.000 2.577 168 F HA 0.841 5.369 4.527 0.001 0.000 0.318 168 F C -0.361 175.613 175.800 0.290 0.000 1.065 168 F CA -0.848 57.154 58.000 0.002 0.000 0.929 168 F CB 2.563 41.551 39.000 -0.021 0.000 1.237 168 F HN 0.569 nan 8.300 nan 0.000 0.468 169 F N -0.886 119.193 119.950 0.215 0.000 2.650 169 F HA 0.784 5.312 4.527 0.001 0.000 0.310 169 F C -0.417 175.429 175.800 0.077 0.000 1.112 169 F CA -1.740 56.353 58.000 0.155 0.000 0.986 169 F CB 0.605 39.706 39.000 0.168 0.000 1.285 169 F HN 0.669 nan 8.300 nan 0.000 0.440 170 G N 2.466 111.361 108.800 0.158 0.000 2.442 170 G HA2 0.473 4.434 3.960 0.001 0.000 0.249 170 G HA3 0.473 4.434 3.960 0.001 0.000 0.249 170 G C -1.262 173.654 174.900 0.027 0.000 1.263 170 G CA -0.517 44.594 45.100 0.020 0.000 0.846 170 G HN 1.058 nan 8.290 nan 0.000 0.555 171 I N 1.081 121.545 120.570 -0.176 0.000 2.569 171 I HA 0.293 4.464 4.170 0.001 0.000 0.290 171 I C -1.450 174.437 176.117 -0.383 0.000 1.088 171 I CA -1.012 60.128 61.300 -0.267 0.000 1.047 171 I CB 2.448 40.172 38.000 -0.461 0.000 1.237 171 I HN 0.363 nan 8.210 nan 0.000 0.421 172 D N 6.419 126.690 120.400 -0.216 0.000 2.468 172 D HA 0.132 4.772 4.640 0.001 0.000 0.218 172 D C 0.475 176.681 176.300 -0.158 0.000 1.155 172 D CA 0.101 54.009 54.000 -0.153 0.000 0.924 172 D CB 0.382 41.157 40.800 -0.041 0.000 1.029 172 D HN 0.433 nan 8.370 nan 0.000 0.515 173 Y N 1.372 121.600 120.300 -0.121 0.000 2.315 173 Y HA -0.233 4.318 4.550 0.001 0.000 0.288 173 Y C 2.687 178.519 175.900 -0.114 0.000 1.154 173 Y CA 1.303 59.244 58.100 -0.265 0.000 1.229 173 Y CB -0.524 37.689 38.460 -0.411 0.000 0.980 173 Y HN 0.435 nan 8.280 nan 0.000 0.540 174 S N -0.947 114.834 115.700 0.134 0.000 2.419 174 S HA -0.173 4.297 4.470 0.001 0.000 0.235 174 S C 1.724 176.453 174.600 0.215 0.000 1.019 174 S CA 1.503 59.803 58.200 0.167 0.000 0.982 174 S CB -1.034 62.206 63.200 0.067 0.000 0.789 174 S HN 0.549 nan 8.310 nan 0.000 0.490 175 T N -2.547 112.090 114.554 0.137 0.000 3.105 175 T HA 0.653 5.003 4.350 0.001 0.000 0.253 175 T C 1.002 175.781 174.700 0.130 0.000 1.047 175 T CA 0.121 62.298 62.100 0.128 0.000 0.944 175 T CB 0.412 69.328 68.868 0.080 0.000 1.016 175 T HN 0.465 nan 8.240 nan 0.000 0.544 176 A N 0.966 123.843 122.820 0.096 0.000 2.460 176 A HA 0.310 4.630 4.320 0.001 0.000 0.258 176 A C 0.341 177.957 177.584 0.052 0.000 1.300 176 A CA -0.550 51.549 52.037 0.103 0.000 0.913 176 A CB -0.369 18.726 19.000 0.158 0.000 1.031 176 A HN 0.646 nan 8.150 nan 0.000 0.512 177 H N -0.220 118.966 119.070 0.192 0.000 2.482 177 H HA 0.516 5.072 4.556 0.001 0.000 0.344 177 H C -0.582 174.820 175.328 0.124 0.000 1.151 177 H CA 0.126 56.282 56.048 0.180 0.000 1.300 177 H CB 1.672 31.487 29.762 0.089 0.000 1.494 177 H HN 0.220 nan 8.280 nan 0.000 0.542 178 S N 0.209 116.027 115.700 0.197 0.000 2.571 178 S HA 0.431 4.902 4.470 0.001 0.000 0.284 178 S C 0.780 175.388 174.600 0.013 0.000 1.128 178 S CA -0.145 58.105 58.200 0.083 0.000 0.970 178 S CB 1.319 64.549 63.200 0.050 0.000 1.039 178 S HN 0.749 nan 8.310 nan 0.000 0.485 179 A N 3.970 126.773 122.820 -0.029 0.000 2.070 179 A HA -0.036 4.285 4.320 0.001 0.000 0.220 179 A C 1.530 179.021 177.584 -0.156 0.000 1.159 179 A CA 1.220 53.219 52.037 -0.063 0.000 0.656 179 A CB -0.455 18.513 19.000 -0.052 0.000 0.800 179 A HN 0.820 nan 8.150 nan 0.000 0.453 180 N N -1.595 116.923 118.700 -0.302 0.000 2.383 180 N HA -0.012 4.728 4.740 0.001 0.000 0.192 180 N C 0.961 175.875 175.510 -0.993 0.000 1.141 180 N CA 0.214 52.908 53.050 -0.594 0.000 0.851 180 N CB -0.285 37.804 38.487 -0.662 0.000 0.976 180 N HN 0.686 nan 8.380 nan 0.000 0.465 181 Y N 1.927 121.804 120.300 -0.706 0.000 2.165 181 Y HA -0.309 4.242 4.550 0.001 0.000 0.286 181 Y C 2.619 178.284 175.900 -0.393 0.000 1.155 181 Y CA 1.895 59.669 58.100 -0.543 0.000 1.164 181 Y CB 0.121 38.467 38.460 -0.191 0.000 0.978 181 Y HN 0.023 nan 8.280 nan 0.000 0.513 182 Q N 0.590 120.318 119.800 -0.120 0.000 2.119 182 Q HA -0.174 4.166 4.340 0.001 0.000 0.201 182 Q C 1.761 177.653 176.000 -0.179 0.000 0.972 182 Q CA 1.984 57.737 55.803 -0.082 0.000 0.847 182 Q CB -0.354 28.369 28.738 -0.023 0.000 0.903 182 Q HN 0.478 nan 8.270 nan 0.000 0.433 183 N N -0.821 117.716 118.700 -0.272 0.000 2.166 183 N HA -0.156 4.585 4.740 0.001 0.000 0.186 183 N C 1.289 176.685 175.510 -0.190 0.000 1.019 183 N CA 1.120 54.038 53.050 -0.220 0.000 0.856 183 N CB -0.322 38.032 38.487 -0.222 0.000 0.993 183 N HN 0.351 nan 8.380 nan 0.000 0.426 184 Y N 1.304 121.315 120.300 -0.482 0.000 2.274 184 Y HA 0.036 4.586 4.550 0.001 0.000 0.290 184 Y C 2.345 178.045 175.900 -0.332 0.000 1.145 184 Y CA 0.082 57.746 58.100 -0.727 0.000 1.203 184 Y CB -0.892 36.804 38.460 -1.273 0.000 0.984 184 Y HN 0.018 nan 8.280 nan 0.000 0.533 185 L N -0.299 120.814 121.223 -0.183 0.000 2.217 185 L HA -0.106 4.234 4.340 0.001 0.000 0.211 185 L C 0.753 177.611 176.870 -0.020 0.000 1.107 185 L CA 0.568 55.348 54.840 -0.100 0.000 0.783 185 L CB -0.554 41.442 42.059 -0.105 0.000 0.919 185 L HN 0.227 nan 8.230 nan 0.000 0.442 186 N N 0.000 118.689 118.700 -0.018 0.000 1.763 186 N HA 0.000 4.740 4.740 0.001 0.000 0.220 186 N CA 0.000 53.056 53.050 0.011 0.000 0.885 186 N CB 0.000 38.486 38.487 -0.001 0.000 1.341 186 N HN 0.000 nan 8.380 nan 0.000 0.667