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 3h0g_1_E DATA FIRST_RESID 4 DATA SEQUENCE EEKNIVRVFR AWKTAHQLVH DRGYGVSQAE LDLTLDQFKA MHCGMGRNLD DATA SEQUENCE RTTLSFYAKP SNDSNKGTIY IEFAKEPSVG IKEMRTFVHT LGDHNHKTGI DATA SEQUENCE LIYANSMTPS AAKIIATVTG QFTIETFQES DLIVNITHHE LVPKHILLSP DATA SEQUENCE DEKKELLDRY KLRETQLPRI QLADPVARYL GLKRGEVVKI VRRSETSGRY DATA SEQUENCE NSYRICA 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 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.592 176.600 -0.013 0.000 1.382 4 E CA 0.000 56.393 56.400 -0.011 0.000 0.976 4 E CB 0.000 29.693 29.700 -0.012 0.000 0.812 5 E N 2.672 122.862 120.200 -0.016 0.000 2.773 5 E HA 0.063 4.413 4.350 0.000 0.000 0.302 5 E C 0.502 177.094 176.600 -0.015 0.000 1.574 5 E CA 0.081 56.470 56.400 -0.018 0.000 1.775 5 E CB 0.023 29.709 29.700 -0.023 0.000 1.413 5 E HN 0.147 nan 8.360 nan 0.000 0.471 6 K N 0.536 120.929 120.400 -0.011 0.000 2.116 6 K HA -0.023 4.297 4.320 0.000 0.000 0.203 6 K C 1.190 177.788 176.600 -0.004 0.000 1.052 6 K CA 0.589 56.872 56.287 -0.007 0.000 0.952 6 K CB 0.183 32.680 32.500 -0.006 0.000 0.729 6 K HN 0.165 nan 8.250 nan 0.000 0.446 7 N N 1.603 120.299 118.700 -0.007 0.000 2.515 7 N HA -0.070 4.670 4.740 0.000 0.000 0.185 7 N C 1.765 177.268 175.510 -0.012 0.000 1.109 7 N CA 0.713 53.758 53.050 -0.009 0.000 0.903 7 N CB -0.111 38.368 38.487 -0.012 0.000 0.969 7 N HN 0.426 nan 8.380 nan 0.000 0.450 8 I N -2.578 117.988 120.570 -0.008 0.000 2.364 8 I HA -0.011 4.159 4.170 0.000 0.000 0.241 8 I C 1.676 177.815 176.117 0.038 0.000 1.082 8 I CA 0.505 61.805 61.300 -0.000 0.000 1.401 8 I CB -0.622 37.370 38.000 -0.013 0.000 1.126 8 I HN -0.238 nan 8.210 nan 0.000 0.429 9 V N 1.589 121.522 119.914 0.032 0.000 2.568 9 V HA -0.213 3.907 4.120 0.000 0.000 0.253 9 V C 2.746 178.887 176.094 0.077 0.000 1.072 9 V CA 2.122 64.453 62.300 0.051 0.000 1.084 9 V CB -1.324 30.503 31.823 0.007 0.000 0.676 9 V HN 0.482 nan 8.190 nan 0.000 0.469 10 R N -0.145 120.378 120.500 0.039 0.000 2.339 10 R HA -0.025 4.315 4.340 0.000 0.000 0.199 10 R C 1.422 177.729 176.300 0.011 0.000 1.018 10 R CA 0.702 56.819 56.100 0.028 0.000 1.036 10 R CB 0.126 30.431 30.300 0.009 0.000 0.899 10 R HN 0.507 nan 8.270 nan 0.000 0.473 11 V N -0.492 119.420 119.914 -0.003 0.000 3.570 11 V HA -0.039 4.082 4.120 0.000 0.000 0.257 11 V C 1.374 177.363 176.094 -0.176 0.000 1.272 11 V CA 0.064 62.318 62.300 -0.076 0.000 1.079 11 V CB -0.349 31.389 31.823 -0.143 0.000 0.829 11 V HN 0.239 nan 8.190 nan 0.000 0.454 12 F N 2.446 122.187 119.950 -0.347 0.000 2.147 12 F HA -0.211 4.316 4.527 0.000 0.000 0.301 12 F C 2.256 177.853 175.800 -0.338 0.000 1.084 12 F CA 1.827 59.432 58.000 -0.658 0.000 1.268 12 F CB -0.146 38.631 39.000 -0.371 0.000 1.009 12 F HN -0.010 nan 8.300 nan 0.000 0.486 13 R N -0.008 120.359 120.500 -0.222 0.000 2.316 13 R HA 0.112 4.452 4.340 0.000 0.000 0.202 13 R C 1.813 178.047 176.300 -0.109 0.000 1.029 13 R CA 0.550 56.524 56.100 -0.210 0.000 1.018 13 R CB -0.440 29.833 30.300 -0.044 0.000 0.888 13 R HN 0.350 nan 8.270 nan 0.000 0.471 14 A N -0.844 121.964 122.820 -0.019 0.000 2.259 14 A HA -0.037 4.284 4.320 0.000 0.000 0.208 14 A C 0.548 178.336 177.584 0.340 0.000 1.201 14 A CA 0.120 52.267 52.037 0.184 0.000 0.824 14 A CB -0.197 19.037 19.000 0.389 0.000 0.838 14 A HN 0.365 nan 8.150 nan 0.000 0.485 15 W N -0.718 120.474 121.300 -0.180 0.000 2.714 15 W HA 0.343 5.003 4.660 0.000 0.000 0.353 15 W C 1.286 177.702 176.519 -0.171 0.000 0.999 15 W CA -0.279 57.007 57.345 -0.098 0.000 1.629 15 W CB 0.560 29.855 29.460 -0.276 0.000 1.106 15 W HN 0.163 nan 8.180 nan 0.000 0.545 16 K N -0.899 119.468 120.400 -0.055 0.000 2.358 16 K HA 0.139 4.460 4.320 0.000 0.000 0.197 16 K C 1.244 177.838 176.600 -0.010 0.000 1.025 16 K CA 0.495 56.748 56.287 -0.057 0.000 1.104 16 K CB 0.759 33.183 32.500 -0.127 0.000 0.855 16 K HN -0.199 nan 8.250 nan 0.000 0.531 17 T N -0.768 113.769 114.554 -0.029 0.000 3.182 17 T HA 0.396 4.746 4.350 0.000 0.000 0.277 17 T C 0.371 174.981 174.700 -0.150 0.000 1.013 17 T CA 0.262 62.324 62.100 -0.064 0.000 0.900 17 T CB 0.379 69.194 68.868 -0.088 0.000 1.098 17 T HN 0.203 nan 8.240 nan 0.000 0.543 18 A N -0.296 122.440 122.820 -0.141 0.000 1.749 18 A HA 0.310 4.630 4.320 0.000 0.000 0.187 18 A C 1.293 178.678 177.584 -0.333 0.000 1.742 18 A CA 0.169 52.029 52.037 -0.294 0.000 1.133 18 A CB -0.364 18.411 19.000 -0.374 0.000 0.996 18 A HN 0.442 nan 8.150 nan 0.000 0.585 19 H N 0.849 119.715 119.070 -0.340 0.000 2.456 19 H HA -0.018 4.538 4.556 0.000 0.000 0.296 19 H C 2.086 177.356 175.328 -0.098 0.000 1.079 19 H CA 1.823 57.715 56.048 -0.261 0.000 1.322 19 H CB 0.046 29.645 29.762 -0.271 0.000 1.388 19 H HN 0.543 nan 8.280 nan 0.000 0.538 20 Q N 0.054 119.875 119.800 0.034 0.000 2.079 20 Q HA -0.067 4.273 4.340 0.000 0.000 0.200 20 Q C 0.739 176.730 176.000 -0.015 0.000 0.974 20 Q CA 0.418 56.244 55.803 0.037 0.000 0.840 20 Q CB -0.050 28.730 28.738 0.070 0.000 0.898 20 Q HN 0.407 nan 8.270 nan 0.000 0.430 21 L N 1.704 122.846 121.223 -0.136 0.000 2.505 21 L HA -0.052 4.288 4.340 0.000 0.000 0.275 21 L C -0.016 176.735 176.870 -0.199 0.000 1.264 21 L CA -0.087 54.557 54.840 -0.326 0.000 1.148 21 L CB 0.077 41.804 42.059 -0.554 0.000 1.377 21 L HN 0.013 nan 8.230 nan 0.000 0.442 22 V N 2.111 122.019 119.914 -0.010 0.000 3.742 22 V HA 0.084 4.204 4.120 0.000 0.000 0.178 22 V C -0.699 175.597 176.094 0.338 0.000 1.450 22 V CA -0.013 62.392 62.300 0.176 0.000 1.165 22 V CB 0.634 32.609 31.823 0.254 0.000 1.156 22 V HN 0.813 nan 8.190 nan 0.000 0.565 23 H N -0.226 118.881 119.070 0.063 0.000 2.809 23 H HA 0.450 5.006 4.556 0.000 0.000 0.268 23 H C -0.380 174.990 175.328 0.069 0.000 1.403 23 H CA -0.168 55.922 56.048 0.070 0.000 1.564 23 H CB 0.136 29.937 29.762 0.064 0.000 1.834 23 H HN 0.300 nan 8.280 nan 0.000 0.613 24 D N 1.329 121.747 120.400 0.030 0.000 3.996 24 D HA -0.309 4.331 4.640 0.000 0.000 0.140 24 D C 1.751 178.135 176.300 0.139 0.000 0.829 24 D CA 1.923 55.993 54.000 0.116 0.000 1.111 24 D CB -0.448 40.430 40.800 0.131 0.000 0.516 24 D HN 0.542 nan 8.370 nan 0.000 0.517 25 R N 0.810 121.403 120.500 0.155 0.000 2.151 25 R HA 0.187 4.527 4.340 0.000 0.000 0.220 25 R C 1.890 178.244 176.300 0.089 0.000 1.120 25 R CA 2.138 58.325 56.100 0.145 0.000 0.882 25 R CB -0.602 29.850 30.300 0.253 0.000 0.806 25 R HN 0.642 nan 8.270 nan 0.000 0.440 26 G N -2.758 106.089 108.800 0.079 0.000 4.589 26 G HA2 0.002 3.962 3.960 0.000 0.000 0.218 26 G HA3 0.002 3.962 3.960 0.000 0.000 0.218 26 G C -0.416 174.400 174.900 -0.141 0.000 0.678 26 G CA -0.644 44.429 45.100 -0.045 0.000 0.859 26 G HN 0.099 nan 8.290 nan 0.000 0.650 27 Y N 0.689 120.973 120.300 -0.025 0.000 2.188 27 Y HA 0.491 5.041 4.550 0.000 0.000 0.360 27 Y C 1.347 177.132 175.900 -0.191 0.000 1.324 27 Y CA 0.739 58.798 58.100 -0.069 0.000 1.726 27 Y CB 0.630 39.061 38.460 -0.049 0.000 1.536 27 Y HN 0.104 nan 8.280 nan 0.000 0.628 28 G N 0.040 108.857 108.800 0.027 0.000 2.502 28 G HA2 0.559 4.520 3.960 0.000 0.000 0.311 28 G HA3 0.559 4.520 3.960 0.000 0.000 0.311 28 G C -1.792 173.050 174.900 -0.097 0.000 1.270 28 G CA -0.395 44.636 45.100 -0.115 0.000 0.948 28 G HN 0.387 nan 8.290 nan 0.000 0.487 29 V N 1.440 121.257 119.914 -0.162 0.000 2.876 29 V HA 0.585 4.705 4.120 0.000 0.000 0.312 29 V C 0.359 176.459 176.094 0.011 0.000 1.085 29 V CA -0.989 61.291 62.300 -0.033 0.000 0.945 29 V CB 2.285 34.141 31.823 0.055 0.000 1.017 29 V HN 0.980 nan 8.190 nan 0.000 0.428 30 S N 2.491 118.212 115.700 0.034 0.000 2.505 30 S HA 0.188 4.658 4.470 0.000 0.000 0.276 30 S C 0.570 175.215 174.600 0.075 0.000 1.274 30 S CA -0.420 57.805 58.200 0.042 0.000 1.053 30 S CB 0.887 64.101 63.200 0.023 0.000 0.919 30 S HN 0.727 nan 8.310 nan 0.000 0.490 31 Q N 2.071 121.918 119.800 0.079 0.000 2.576 31 Q HA -0.110 4.231 4.340 0.000 0.000 0.218 31 Q C 2.027 178.071 176.000 0.073 0.000 0.983 31 Q CA 1.041 56.897 55.803 0.088 0.000 0.920 31 Q CB -0.394 28.392 28.738 0.078 0.000 0.973 31 Q HN 0.981 nan 8.270 nan 0.000 0.528 32 A N 1.101 123.959 122.820 0.064 0.000 1.930 32 A HA -0.119 4.201 4.320 0.000 0.000 0.215 32 A C 1.501 179.134 177.584 0.081 0.000 1.176 32 A CA 0.709 52.784 52.037 0.063 0.000 0.632 32 A CB 0.048 19.076 19.000 0.047 0.000 0.819 32 A HN 0.265 nan 8.150 nan 0.000 0.445 33 E N -0.431 119.820 120.200 0.085 0.000 2.463 33 E HA 0.161 4.511 4.350 0.000 0.000 0.191 33 E C 0.621 177.277 176.600 0.093 0.000 1.083 33 E CA 0.006 56.463 56.400 0.095 0.000 0.872 33 E CB 0.007 29.737 29.700 0.049 0.000 0.966 33 E HN 0.608 nan 8.360 nan 0.000 0.491 34 L N -0.270 121.011 121.223 0.096 0.000 2.749 34 L HA 0.152 4.492 4.340 0.000 0.000 0.242 34 L C 0.336 177.253 176.870 0.078 0.000 1.103 34 L CA 0.085 54.978 54.840 0.089 0.000 0.906 34 L CB 0.628 42.744 42.059 0.096 0.000 1.228 34 L HN -0.116 nan 8.230 nan 0.000 0.517 35 D N 1.134 121.586 120.400 0.086 0.000 2.894 35 D HA 0.310 4.951 4.640 0.000 0.000 0.273 35 D C -0.060 176.309 176.300 0.116 0.000 1.328 35 D CA 0.120 54.172 54.000 0.086 0.000 0.845 35 D CB 0.551 41.391 40.800 0.067 0.000 1.072 35 D HN 0.085 nan 8.370 nan 0.000 0.484 36 L N 1.570 122.886 121.223 0.155 0.000 2.278 36 L HA 0.219 4.559 4.340 0.000 0.000 0.287 36 L C 1.257 178.346 176.870 0.363 0.000 1.072 36 L CA -0.289 54.688 54.840 0.230 0.000 0.819 36 L CB 0.696 42.912 42.059 0.261 0.000 1.176 36 L HN 0.043 nan 8.230 nan 0.000 0.435 37 T N -0.271 114.420 114.554 0.229 0.000 2.732 37 T HA 0.251 4.601 4.350 0.000 0.000 0.287 37 T C 1.521 176.148 174.700 -0.121 0.000 0.993 37 T CA -0.741 61.438 62.100 0.131 0.000 0.966 37 T CB 0.802 69.691 68.868 0.035 0.000 1.047 37 T HN 0.414 nan 8.240 nan 0.000 0.527 38 L N -0.020 120.960 121.223 -0.405 0.000 2.043 38 L HA -0.105 4.235 4.340 0.000 0.000 0.212 38 L C 2.119 178.729 176.870 -0.433 0.000 1.075 38 L CA 1.577 55.942 54.840 -0.793 0.000 0.752 38 L CB -0.642 41.145 42.059 -0.453 0.000 0.891 38 L HN 0.616 nan 8.230 nan 0.000 0.432 39 D N -1.270 119.012 120.400 -0.197 0.000 2.327 39 D HA -0.074 4.566 4.640 0.000 0.000 0.205 39 D C 2.231 178.509 176.300 -0.037 0.000 0.989 39 D CA 0.438 54.377 54.000 -0.103 0.000 0.873 39 D CB 0.036 40.789 40.800 -0.080 0.000 0.955 39 D HN 0.307 nan 8.370 nan 0.000 0.515 40 Q N -0.574 119.234 119.800 0.013 0.000 2.291 40 Q HA -0.102 4.238 4.340 0.000 0.000 0.205 40 Q C 1.506 177.581 176.000 0.125 0.000 0.970 40 Q CA 0.556 56.397 55.803 0.063 0.000 0.876 40 Q CB -0.008 28.788 28.738 0.097 0.000 0.935 40 Q HN 0.260 nan 8.270 nan 0.000 0.455 41 F N 1.373 121.326 119.950 0.004 0.000 2.187 41 F HA -0.034 4.493 4.527 0.000 0.000 0.295 41 F C 1.603 177.417 175.800 0.023 0.000 1.091 41 F CA 1.191 59.209 58.000 0.031 0.000 1.308 41 F CB 0.069 39.165 39.000 0.160 0.000 1.030 41 F HN -0.208 nan 8.300 nan 0.000 0.487 42 K N 0.388 120.631 120.400 -0.261 0.000 2.280 42 K HA -0.050 4.270 4.320 0.000 0.000 0.202 42 K C 2.231 178.714 176.600 -0.195 0.000 1.047 42 K CA 0.845 56.935 56.287 -0.329 0.000 0.942 42 K CB -0.396 31.988 32.500 -0.193 0.000 0.739 42 K HN 0.342 nan 8.250 nan 0.000 0.457 43 A N 1.384 124.132 122.820 -0.119 0.000 1.835 43 A HA -0.186 4.135 4.320 0.000 0.000 0.215 43 A C 2.087 179.608 177.584 -0.105 0.000 1.199 43 A CA 1.534 53.521 52.037 -0.083 0.000 0.615 43 A CB -0.414 18.560 19.000 -0.044 0.000 0.838 43 A HN 0.102 nan 8.150 nan 0.000 0.444 44 M N 0.262 119.786 119.600 -0.127 0.000 2.202 44 M HA -0.060 4.420 4.480 0.000 0.000 0.262 44 M C 0.318 176.419 176.300 -0.331 0.000 1.063 44 M CA 0.971 56.147 55.300 -0.206 0.000 1.097 44 M CB -0.496 31.968 32.600 -0.227 0.000 1.382 44 M HN 0.357 nan 8.290 nan 0.000 0.413 45 H N -1.362 117.570 119.070 -0.231 0.000 2.556 45 H HA 0.274 4.830 4.556 0.000 0.000 0.310 45 H C -0.658 174.551 175.328 -0.198 0.000 1.057 45 H CA -0.679 55.225 56.048 -0.240 0.000 1.264 45 H CB 1.048 30.536 29.762 -0.457 0.000 1.404 45 H HN 0.181 nan 8.280 nan 0.000 0.462 46 C N 4.357 123.640 119.300 -0.028 0.000 2.225 46 C HA 0.645 5.106 4.460 0.000 0.000 0.328 46 C C 0.703 175.676 174.990 -0.029 0.000 1.187 46 C CA -0.290 58.706 59.018 -0.037 0.000 1.665 46 C CB -1.399 26.325 27.740 -0.026 0.000 2.253 46 C HN 0.909 nan 8.230 nan 0.000 0.497 47 G N 6.703 115.473 108.800 -0.050 0.000 2.478 47 G HA2 0.410 4.371 3.960 0.000 0.000 0.317 47 G HA3 0.410 4.371 3.960 0.000 0.000 0.317 47 G C 0.421 175.297 174.900 -0.039 0.000 1.259 47 G CA -0.429 44.644 45.100 -0.046 0.000 0.933 47 G HN 1.017 nan 8.290 nan 0.000 0.478 48 M N 2.811 122.394 119.600 -0.027 0.000 3.446 48 M HA -0.207 4.273 4.480 0.000 0.000 0.274 48 M C 1.614 177.897 176.300 -0.028 0.000 0.990 48 M CA 2.788 58.074 55.300 -0.023 0.000 1.024 48 M CB -0.876 31.713 32.600 -0.017 0.000 1.308 48 M HN 0.603 nan 8.290 nan 0.000 0.564 49 G N -1.372 107.409 108.800 -0.032 0.000 2.394 49 G HA2 0.242 4.203 3.960 0.000 0.000 0.256 49 G HA3 0.242 4.203 3.960 0.000 0.000 0.256 49 G C 0.453 175.327 174.900 -0.043 0.000 1.504 49 G CA 0.688 45.768 45.100 -0.034 0.000 1.051 49 G HN 0.822 nan 8.290 nan 0.000 0.550 50 R N -3.095 117.377 120.500 -0.047 0.000 3.694 50 R HA -0.186 4.155 4.340 0.000 0.000 0.137 50 R C 1.359 177.634 176.300 -0.043 0.000 0.662 50 R CA 1.237 57.313 56.100 -0.040 0.000 1.054 50 R CB -1.438 28.843 30.300 -0.031 0.000 0.853 50 R HN 0.554 nan 8.270 nan 0.000 0.612 51 N N 0.886 119.563 118.700 -0.038 0.000 1.862 51 N HA 0.243 4.983 4.740 0.000 0.000 0.179 51 N C -0.169 175.315 175.510 -0.043 0.000 1.263 51 N CA 0.088 53.116 53.050 -0.038 0.000 1.036 51 N CB -0.538 37.932 38.487 -0.028 0.000 1.292 51 N HN 0.410 nan 8.380 nan 0.000 0.382 52 L N 2.154 123.357 121.223 -0.034 0.000 4.334 52 L HA -0.259 4.081 4.340 0.000 0.000 0.541 52 L C -0.528 176.314 176.870 -0.047 0.000 0.922 52 L CA 0.718 55.538 54.840 -0.032 0.000 0.656 52 L CB -0.174 41.871 42.059 -0.023 0.000 0.770 52 L HN 0.404 nan 8.230 nan 0.000 1.020 53 D N 4.154 124.520 120.400 -0.058 0.000 2.970 53 D HA 0.251 4.891 4.640 0.000 0.000 0.236 53 D C 1.017 177.275 176.300 -0.072 0.000 1.415 53 D CA 0.073 54.020 54.000 -0.088 0.000 1.279 53 D CB 0.137 40.864 40.800 -0.121 0.000 0.932 53 D HN 0.532 nan 8.370 nan 0.000 0.216 54 R N -0.476 119.972 120.500 -0.086 0.000 3.431 54 R HA -0.293 4.047 4.340 0.000 0.000 0.613 54 R C 0.624 176.913 176.300 -0.018 0.000 0.241 54 R CA 1.917 57.983 56.100 -0.057 0.000 1.888 54 R CB -1.664 28.622 30.300 -0.024 0.000 0.832 54 R HN 0.511 nan 8.270 nan 0.000 0.633 55 T N -3.630 110.936 114.554 0.020 0.000 14.212 55 T HA -0.214 4.136 4.350 0.000 0.000 0.419 55 T C 0.497 175.240 174.700 0.072 0.000 1.442 55 T CA 0.884 63.016 62.100 0.053 0.000 2.332 55 T CB -1.103 67.808 68.868 0.071 0.000 2.754 55 T HN 0.738 nan 8.240 nan 0.000 0.210 56 T N 1.704 116.310 114.554 0.087 0.000 3.374 56 T HA 0.524 4.874 4.350 0.000 0.000 0.267 56 T C -0.536 174.161 174.700 -0.005 0.000 0.996 56 T CA -0.316 61.813 62.100 0.049 0.000 0.977 56 T CB -0.426 68.468 68.868 0.043 0.000 1.149 56 T HN 0.361 nan 8.240 nan 0.000 0.517 57 L N 4.180 125.461 121.223 0.097 0.000 2.704 57 L HA 0.362 4.702 4.340 0.000 0.000 0.279 57 L C -0.131 176.936 176.870 0.329 0.000 1.147 57 L CA 0.693 55.672 54.840 0.233 0.000 0.994 57 L CB -1.061 41.042 42.059 0.073 0.000 1.332 57 L HN 0.584 nan 8.230 nan 0.000 0.471 58 S N 2.291 118.038 115.700 0.078 0.000 2.954 58 S HA 0.195 4.666 4.470 0.000 0.000 0.282 58 S C -0.764 173.540 174.600 -0.494 0.000 0.547 58 S CA -1.043 57.075 58.200 -0.136 0.000 0.610 58 S CB -1.214 61.914 63.200 -0.120 0.000 0.821 58 S HN 0.219 nan 8.310 nan 0.000 0.643 59 F N 1.498 121.348 119.950 -0.166 0.000 2.846 59 F HA 0.914 5.441 4.527 0.000 0.000 0.388 59 F C 0.359 175.938 175.800 -0.368 0.000 1.259 59 F CA -1.013 56.905 58.000 -0.137 0.000 1.118 59 F CB 0.712 39.684 39.000 -0.048 0.000 1.512 59 F HN 0.786 nan 8.300 nan 0.000 0.502 60 Y N -0.359 120.003 120.300 0.102 0.000 2.833 60 Y HA 0.944 5.494 4.550 0.000 0.000 0.319 60 Y C -0.933 174.964 175.900 -0.005 0.000 1.254 60 Y CA -1.689 56.428 58.100 0.030 0.000 1.138 60 Y CB 0.999 39.656 38.460 0.329 0.000 1.352 60 Y HN 0.656 nan 8.280 nan 0.000 0.546 61 A N 0.514 123.443 122.820 0.181 0.000 2.597 61 A HA 0.668 4.988 4.320 0.000 0.000 0.292 61 A C -1.853 175.872 177.584 0.236 0.000 1.057 61 A CA -1.223 50.853 52.037 0.066 0.000 0.674 61 A CB 1.619 20.562 19.000 -0.095 0.000 1.278 61 A HN 0.707 nan 8.150 nan 0.000 0.416 62 K N 0.480 121.008 120.400 0.214 0.000 2.281 62 K HA 0.753 5.073 4.320 0.000 0.000 0.242 62 K C -2.798 173.953 176.600 0.251 0.000 0.971 62 K CA -1.838 54.603 56.287 0.257 0.000 0.834 62 K CB 2.232 34.844 32.500 0.186 0.000 1.181 62 K HN 0.451 nan 8.250 nan 0.000 0.435 63 P HA 0.240 nan 4.420 nan 0.000 0.289 63 P C -0.545 176.731 177.300 -0.041 0.000 1.300 63 P CA -0.559 62.526 63.100 -0.025 0.000 0.828 63 P CB 1.495 33.036 31.700 -0.263 0.000 1.235 64 S N -0.562 115.084 115.700 -0.090 0.000 2.589 64 S HA 0.019 4.489 4.470 0.000 0.000 0.235 64 S C 1.224 175.789 174.600 -0.058 0.000 1.051 64 S CA 0.100 58.267 58.200 -0.055 0.000 0.978 64 S CB -0.820 62.351 63.200 -0.048 0.000 0.929 64 S HN 0.304 nan 8.310 nan 0.000 0.523 65 N N 2.521 121.165 118.700 -0.093 0.000 2.678 65 N HA -0.006 4.735 4.740 0.000 0.000 0.199 65 N C 0.248 175.725 175.510 -0.054 0.000 1.353 65 N CA 1.028 54.032 53.050 -0.077 0.000 0.916 65 N CB -0.601 37.821 38.487 -0.109 0.000 1.057 65 N HN 0.352 nan 8.380 nan 0.000 0.449 66 D N -1.364 119.012 120.400 -0.041 0.000 4.450 66 D HA -0.323 4.317 4.640 0.000 0.000 0.209 66 D C 0.844 177.131 176.300 -0.023 0.000 0.603 66 D CA 2.271 56.257 54.000 -0.023 0.000 1.127 66 D CB -1.566 39.224 40.800 -0.016 0.000 0.621 66 D HN 0.460 nan 8.370 nan 0.000 0.431 67 S N 0.588 116.275 115.700 -0.022 0.000 2.375 67 S HA 0.166 4.636 4.470 0.000 0.000 0.231 67 S C 1.131 175.714 174.600 -0.028 0.000 1.319 67 S CA 1.087 59.275 58.200 -0.019 0.000 0.983 67 S CB 0.284 63.474 63.200 -0.016 0.000 0.889 67 S HN 0.592 nan 8.310 nan 0.000 0.489 68 N N 0.509 119.193 118.700 -0.026 0.000 2.624 68 N HA -0.266 4.474 4.740 0.000 0.000 0.222 68 N C 0.058 175.553 175.510 -0.024 0.000 0.908 68 N CA 2.509 55.541 53.050 -0.030 0.000 1.919 68 N CB -1.814 36.647 38.487 -0.044 0.000 0.893 68 N HN 1.199 nan 8.380 nan 0.000 0.549 69 K N -2.208 118.183 120.400 -0.015 0.000 2.598 69 K HA -0.168 4.152 4.320 0.000 0.000 0.593 69 K C 0.618 177.238 176.600 0.033 0.000 2.574 69 K CA 1.509 57.803 56.287 0.013 0.000 1.992 69 K CB -1.174 31.334 32.500 0.013 0.000 2.737 69 K HN 0.405 nan 8.250 nan 0.000 0.172 70 G N 0.193 109.055 108.800 0.102 0.000 2.485 70 G HA2 0.404 4.364 3.960 0.000 0.000 0.192 70 G HA3 0.404 4.364 3.960 0.000 0.000 0.192 70 G C -0.209 174.823 174.900 0.220 0.000 1.368 70 G CA 0.758 45.934 45.100 0.127 0.000 0.685 70 G HN 1.143 nan 8.290 nan 0.000 0.608 71 T N -0.367 114.377 114.554 0.317 0.000 2.831 71 T HA 0.469 4.819 4.350 0.000 0.000 0.333 71 T C -2.092 172.813 174.700 0.342 0.000 1.684 71 T CA -0.377 61.978 62.100 0.425 0.000 1.049 71 T CB 1.266 70.363 68.868 0.382 0.000 1.518 71 T HN 0.839 nan 8.240 nan 0.000 0.491 72 I N 1.112 121.749 120.570 0.111 0.000 2.693 72 I HA 0.817 4.988 4.170 0.000 0.000 0.303 72 I C -1.439 174.611 176.117 -0.113 0.000 1.025 72 I CA -1.349 59.883 61.300 -0.113 0.000 1.086 72 I CB 1.435 39.136 38.000 -0.499 0.000 1.268 72 I HN 0.648 nan 8.210 nan 0.000 0.440 73 Y N 5.580 125.681 120.300 -0.332 0.000 2.332 73 Y HA 0.648 5.198 4.550 0.000 0.000 0.326 73 Y C -0.327 175.401 175.900 -0.286 0.000 0.978 73 Y CA -1.527 56.352 58.100 -0.369 0.000 1.205 73 Y CB 1.324 39.433 38.460 -0.585 0.000 1.131 73 Y HN 0.679 nan 8.280 nan 0.000 0.462 74 I N 2.777 122.953 120.570 -0.657 0.000 2.452 74 I HA 0.455 4.625 4.170 0.000 0.000 0.287 74 I C -0.450 175.191 176.117 -0.793 0.000 1.079 74 I CA -0.103 60.797 61.300 -0.667 0.000 1.387 74 I CB 1.083 38.659 38.000 -0.706 0.000 1.404 74 I HN 0.676 nan 8.210 nan 0.000 0.522 75 E N 5.395 125.264 120.200 -0.552 0.000 2.294 75 E HA 0.354 4.704 4.350 0.000 0.000 0.272 75 E C -0.958 175.491 176.600 -0.251 0.000 0.896 75 E CA -0.590 55.596 56.400 -0.357 0.000 0.802 75 E CB 1.397 31.024 29.700 -0.122 0.000 1.267 75 E HN 0.579 nan 8.360 nan 0.000 0.406 76 F N 2.218 122.118 119.950 -0.083 0.000 2.052 76 F HA 0.229 4.756 4.527 0.000 0.000 0.276 76 F C 1.657 177.414 175.800 -0.073 0.000 1.364 76 F CA 1.220 59.196 58.000 -0.039 0.000 1.127 76 F CB 0.057 39.062 39.000 0.009 0.000 1.266 76 F HN 0.619 nan 8.300 nan 0.000 0.560 77 A N -1.169 121.778 122.820 0.211 0.000 1.848 77 A HA 0.251 4.571 4.320 0.000 0.000 0.184 77 A C 1.174 178.738 177.584 -0.034 0.000 1.946 77 A CA -0.153 51.888 52.037 0.006 0.000 1.093 77 A CB 0.017 19.040 19.000 0.039 0.000 1.014 77 A HN 0.252 nan 8.150 nan 0.000 0.638 78 K N 1.927 122.330 120.400 0.006 0.000 2.500 78 K HA 0.199 4.519 4.320 0.000 0.000 0.206 78 K C -0.686 175.923 176.600 0.015 0.000 1.034 78 K CA 0.045 56.343 56.287 0.019 0.000 1.179 78 K CB 0.185 32.666 32.500 -0.031 0.000 0.884 78 K HN 0.582 nan 8.250 nan 0.000 0.493 79 E N 2.487 122.690 120.200 0.005 0.000 2.292 79 E HA 0.053 4.403 4.350 0.000 0.000 0.265 79 E C -2.306 174.314 176.600 0.034 0.000 1.093 79 E CA -1.652 54.756 56.400 0.013 0.000 0.922 79 E CB 0.100 29.802 29.700 0.003 0.000 1.001 79 E HN 0.024 nan 8.360 nan 0.000 0.444 80 P HA -0.125 nan 4.420 nan 0.000 0.270 80 P C -0.586 176.753 177.300 0.066 0.000 1.216 80 P CA 0.199 63.335 63.100 0.060 0.000 0.788 80 P CB 0.425 32.149 31.700 0.041 0.000 0.883 81 S N -1.392 114.365 115.700 0.094 0.000 3.697 81 S HA -0.061 4.410 4.470 0.000 0.000 0.569 81 S C -0.435 174.186 174.600 0.036 0.000 0.803 81 S CA 0.271 58.518 58.200 0.079 0.000 1.299 81 S CB -1.028 62.203 63.200 0.051 0.000 1.561 81 S HN 0.326 nan 8.310 nan 0.000 0.611 82 V N 1.926 121.835 119.914 -0.008 0.000 2.733 82 V HA 0.902 5.022 4.120 0.000 0.000 0.306 82 V C 0.368 176.357 176.094 -0.175 0.000 1.084 82 V CA 0.034 62.282 62.300 -0.087 0.000 0.905 82 V CB 1.930 33.690 31.823 -0.106 0.000 1.010 82 V HN 1.749 nan 8.190 nan 0.000 0.424 83 G N 3.743 112.476 108.800 -0.112 0.000 2.486 83 G HA2 0.018 3.979 3.960 0.000 0.000 0.220 83 G HA3 0.018 3.979 3.960 0.000 0.000 0.220 83 G C 0.015 174.901 174.900 -0.023 0.000 1.313 83 G CA -0.227 44.844 45.100 -0.049 0.000 1.187 83 G HN 1.094 nan 8.290 nan 0.000 0.599 84 I N -0.687 119.879 120.570 -0.008 0.000 2.361 84 I HA -0.012 4.158 4.170 0.000 0.000 0.251 84 I C 1.723 177.869 176.117 0.048 0.000 1.133 84 I CA 1.104 62.413 61.300 0.014 0.000 1.413 84 I CB -0.248 37.758 38.000 0.011 0.000 1.073 84 I HN 0.332 nan 8.210 nan 0.000 0.424 85 K N 1.346 121.776 120.400 0.050 0.000 2.836 85 K HA 0.070 4.391 4.320 0.000 0.000 0.236 85 K C 0.647 177.326 176.600 0.132 0.000 1.015 85 K CA 0.298 56.633 56.287 0.079 0.000 1.194 85 K CB -0.001 32.534 32.500 0.059 0.000 1.002 85 K HN 0.507 nan 8.250 nan 0.000 0.479 86 E N -1.159 119.136 120.200 0.157 0.000 2.371 86 E HA 0.039 4.389 4.350 0.000 0.000 0.174 86 E C 0.737 177.488 176.600 0.252 0.000 0.913 86 E CA 0.053 56.592 56.400 0.232 0.000 1.371 86 E CB 0.412 30.122 29.700 0.017 0.000 1.791 86 E HN 0.041 nan 8.360 nan 0.000 0.765 87 M N 0.774 120.465 119.600 0.153 0.000 2.257 87 M HA 0.150 4.631 4.480 0.000 0.000 0.229 87 M C 2.127 178.503 176.300 0.127 0.000 1.199 87 M CA 1.387 56.747 55.300 0.100 0.000 1.186 87 M CB -1.236 31.371 32.600 0.012 0.000 1.164 87 M HN 0.092 nan 8.290 nan 0.000 0.456 88 R N -0.922 119.620 120.500 0.071 0.000 2.211 88 R HA -0.119 4.221 4.340 0.000 0.000 0.240 88 R C 1.872 178.218 176.300 0.076 0.000 1.144 88 R CA 1.892 58.012 56.100 0.032 0.000 0.992 88 R CB -1.247 29.067 30.300 0.024 0.000 0.869 88 R HN 0.365 nan 8.270 nan 0.000 0.462 89 T N -0.243 114.402 114.554 0.151 0.000 3.043 89 T HA 0.036 4.387 4.350 0.000 0.000 0.263 89 T C -0.029 174.671 174.700 0.000 0.000 1.094 89 T CA 0.383 62.558 62.100 0.124 0.000 1.127 89 T CB -0.022 68.897 68.868 0.085 0.000 0.905 89 T HN 0.250 nan 8.240 nan 0.000 0.490 90 F N 0.993 120.979 119.950 0.062 0.000 2.883 90 F HA 0.441 4.969 4.527 0.000 0.000 0.312 90 F C 0.767 176.566 175.800 -0.002 0.000 1.246 90 F CA -0.471 57.558 58.000 0.048 0.000 1.238 90 F CB 0.761 39.789 39.000 0.047 0.000 1.195 90 F HN -0.031 nan 8.300 nan 0.000 0.526 91 V N -1.906 118.028 119.914 0.032 0.000 3.159 91 V HA -0.072 4.049 4.120 0.000 0.000 0.234 91 V C 1.829 177.832 176.094 -0.151 0.000 1.313 91 V CA 0.459 62.705 62.300 -0.090 0.000 1.271 91 V CB -0.392 31.319 31.823 -0.187 0.000 1.053 91 V HN 0.349 nan 8.190 nan 0.000 0.476 92 H N 0.549 119.577 119.070 -0.070 0.000 2.357 92 H HA -0.219 4.337 4.556 0.000 0.000 0.296 92 H C 2.502 177.786 175.328 -0.073 0.000 1.108 92 H CA 2.499 58.496 56.048 -0.084 0.000 1.273 92 H CB -0.316 29.390 29.762 -0.094 0.000 1.367 92 H HN 0.404 nan 8.280 nan 0.000 0.498 93 T N 0.066 114.652 114.554 0.055 0.000 2.720 93 T HA -0.142 4.208 4.350 0.000 0.000 0.268 93 T C 1.844 176.552 174.700 0.013 0.000 1.037 93 T CA 1.325 63.446 62.100 0.034 0.000 1.144 93 T CB -0.324 68.544 68.868 0.001 0.000 0.864 93 T HN 0.259 nan 8.240 nan 0.000 0.444 94 L N -0.014 121.188 121.223 -0.035 0.000 2.376 94 L HA 0.214 4.554 4.340 0.000 0.000 0.219 94 L C 2.733 179.565 176.870 -0.063 0.000 1.133 94 L CA 0.963 55.777 54.840 -0.044 0.000 0.816 94 L CB -0.348 41.674 42.059 -0.062 0.000 0.933 94 L HN 0.368 nan 8.230 nan 0.000 0.449 95 G N -1.460 107.278 108.800 -0.104 0.000 2.986 95 G HA2 -0.067 3.893 3.960 0.000 0.000 0.213 95 G HA3 -0.067 3.893 3.960 0.000 0.000 0.213 95 G C 0.859 175.705 174.900 -0.090 0.000 1.156 95 G CA -0.050 44.956 45.100 -0.157 0.000 0.763 95 G HN 0.185 nan 8.290 nan 0.000 0.547 96 D N 0.815 121.196 120.400 -0.031 0.000 2.214 96 D HA 0.016 4.656 4.640 0.000 0.000 0.217 96 D C 1.661 177.876 176.300 -0.142 0.000 0.973 96 D CA 0.836 54.794 54.000 -0.070 0.000 0.880 96 D CB -0.304 40.462 40.800 -0.057 0.000 1.031 96 D HN 0.325 nan 8.370 nan 0.000 0.468 97 H N 0.681 119.645 119.070 -0.176 0.000 2.556 97 H HA 0.191 4.748 4.556 0.000 0.000 0.268 97 H C -0.276 174.751 175.328 -0.502 0.000 0.996 97 H CA 0.125 55.997 56.048 -0.293 0.000 1.157 97 H CB -0.602 29.008 29.762 -0.254 0.000 1.355 97 H HN 0.084 nan 8.280 nan 0.000 0.597 98 N N 1.429 119.976 118.700 -0.255 0.000 2.497 98 N HA -0.198 4.543 4.740 0.000 0.000 0.289 98 N C -1.336 173.906 175.510 -0.447 0.000 1.565 98 N CA 0.323 53.226 53.050 -0.245 0.000 0.887 98 N CB -0.459 37.941 38.487 -0.145 0.000 0.952 98 N HN 0.559 nan 8.380 nan 0.000 0.465 99 H N 0.275 119.370 119.070 0.041 0.000 2.928 99 H HA 0.233 4.790 4.556 0.000 0.000 0.371 99 H C 0.833 176.323 175.328 0.271 0.000 1.186 99 H CA -0.875 55.240 56.048 0.113 0.000 1.134 99 H CB 1.737 31.532 29.762 0.055 0.000 1.824 99 H HN 0.403 nan 8.280 nan 0.000 0.554 100 K N 0.366 120.999 120.400 0.389 0.000 2.025 100 K HA -0.033 4.287 4.320 0.000 0.000 0.207 100 K C -0.051 176.782 176.600 0.389 0.000 1.049 100 K CA 1.818 58.321 56.287 0.360 0.000 0.933 100 K CB 0.276 32.914 32.500 0.229 0.000 0.714 100 K HN 0.794 nan 8.250 nan 0.000 0.438 101 T N -4.397 110.319 114.554 0.270 0.000 2.663 101 T HA 0.579 4.929 4.350 0.000 0.000 0.305 101 T C -0.411 174.332 174.700 0.071 0.000 1.660 101 T CA -0.678 61.528 62.100 0.176 0.000 0.976 101 T CB 1.386 70.337 68.868 0.138 0.000 1.705 101 T HN 0.233 nan 8.240 nan 0.000 0.494 102 G N -0.354 108.460 108.800 0.023 0.000 2.663 102 G HA2 0.717 4.678 3.960 0.000 0.000 0.299 102 G HA3 0.717 4.678 3.960 0.000 0.000 0.299 102 G C -1.728 173.138 174.900 -0.057 0.000 1.372 102 G CA -0.414 44.668 45.100 -0.029 0.000 0.781 102 G HN 1.402 nan 8.290 nan 0.000 0.491 103 I N -2.090 118.419 120.570 -0.102 0.000 2.689 103 I HA 0.852 5.022 4.170 0.000 0.000 0.299 103 I C -0.975 175.084 176.117 -0.098 0.000 1.059 103 I CA -1.266 59.975 61.300 -0.097 0.000 1.055 103 I CB 2.117 40.047 38.000 -0.118 0.000 1.243 103 I HN 0.384 nan 8.210 nan 0.000 0.425 104 L N 5.719 126.917 121.223 -0.040 0.000 2.438 104 L HA 0.673 5.013 4.340 0.000 0.000 0.270 104 L C -0.687 176.241 176.870 0.096 0.000 0.972 104 L CA -0.771 54.059 54.840 -0.017 0.000 0.831 104 L CB 1.801 43.850 42.059 -0.015 0.000 1.273 104 L HN 0.752 nan 8.230 nan 0.000 0.405 105 I N 0.800 121.433 120.570 0.106 0.000 2.947 105 I HA 0.839 5.009 4.170 0.000 0.000 0.314 105 I C -0.584 175.749 176.117 0.359 0.000 1.028 105 I CA -0.822 60.602 61.300 0.208 0.000 1.077 105 I CB 1.510 39.575 38.000 0.108 0.000 1.274 105 I HN 0.546 nan 8.210 nan 0.000 0.485 106 Y N 0.453 120.793 120.300 0.066 0.000 2.741 106 Y HA 0.885 5.435 4.550 0.000 0.000 0.339 106 Y C -1.357 174.572 175.900 0.047 0.000 1.226 106 Y CA -1.320 56.808 58.100 0.047 0.000 1.072 106 Y CB 0.851 39.323 38.460 0.021 0.000 1.331 106 Y HN 1.079 nan 8.280 nan 0.000 0.453 107 A N 2.518 125.411 122.820 0.121 0.000 2.518 107 A HA 0.575 4.895 4.320 0.000 0.000 0.295 107 A C -2.168 175.465 177.584 0.081 0.000 1.052 107 A CA -0.553 51.504 52.037 0.034 0.000 0.824 107 A CB 1.300 20.291 19.000 -0.015 0.000 1.325 107 A HN 0.751 nan 8.150 nan 0.000 0.394 108 N N 0.384 119.135 118.700 0.085 0.000 2.531 108 N HA 0.839 5.579 4.740 0.000 0.000 0.290 108 N C -0.112 175.508 175.510 0.183 0.000 1.257 108 N CA 0.536 53.637 53.050 0.084 0.000 0.863 108 N CB 1.625 40.132 38.487 0.035 0.000 1.320 108 N HN 1.024 nan 8.380 nan 0.000 0.538 109 S N -0.466 115.367 115.700 0.222 0.000 3.502 109 S HA -0.211 4.260 4.470 0.000 0.000 0.850 109 S C -0.683 174.091 174.600 0.290 0.000 1.225 109 S CA 0.369 58.724 58.200 0.258 0.000 0.900 109 S CB -0.599 62.675 63.200 0.123 0.000 0.562 109 S HN 0.677 nan 8.310 nan 0.000 0.306 110 M N 2.251 121.933 119.600 0.135 0.000 2.386 110 M HA 0.490 4.970 4.480 0.000 0.000 0.293 110 M C -0.188 176.074 176.300 -0.062 0.000 1.120 110 M CA -0.462 54.763 55.300 -0.126 0.000 0.909 110 M CB 2.203 34.509 32.600 -0.490 0.000 1.661 110 M HN 0.769 nan 8.290 nan 0.000 0.452 111 T N 3.896 118.407 114.554 -0.072 0.000 2.919 111 T HA 0.347 4.697 4.350 0.000 0.000 0.302 111 T C -1.998 172.677 174.700 -0.042 0.000 1.031 111 T CA -1.259 60.819 62.100 -0.038 0.000 1.127 111 T CB 0.892 69.742 68.868 -0.030 0.000 0.952 111 T HN 0.574 nan 8.240 nan 0.000 0.540 112 P HA -0.164 nan 4.420 nan 0.000 0.215 112 P C 1.889 179.174 177.300 -0.025 0.000 1.157 112 P CA 1.672 64.760 63.100 -0.020 0.000 0.874 112 P CB -0.151 31.543 31.700 -0.009 0.000 0.790 113 S N 0.346 116.033 115.700 -0.021 0.000 2.368 113 S HA -0.217 4.253 4.470 0.000 0.000 0.226 113 S C 1.639 176.223 174.600 -0.026 0.000 1.044 113 S CA 1.397 59.586 58.200 -0.018 0.000 1.062 113 S CB -1.747 61.446 63.200 -0.013 0.000 0.931 113 S HN 0.189 nan 8.310 nan 0.000 0.440 114 A N 0.408 123.205 122.820 -0.038 0.000 3.118 114 A HA 0.793 5.113 4.320 0.000 0.000 0.256 114 A C 1.018 178.561 177.584 -0.069 0.000 1.667 114 A CA 0.136 52.142 52.037 -0.051 0.000 1.338 114 A CB -1.058 17.904 19.000 -0.063 0.000 1.127 114 A HN 1.053 nan 8.150 nan 0.000 0.634 115 A N -0.173 122.616 122.820 -0.050 0.000 2.212 115 A HA 0.247 4.567 4.320 0.000 0.000 0.169 115 A C 1.505 179.069 177.584 -0.033 0.000 1.802 115 A CA 0.398 52.404 52.037 -0.051 0.000 1.344 115 A CB 0.242 19.213 19.000 -0.049 0.000 1.566 115 A HN 0.408 nan 8.150 nan 0.000 0.419 116 K N 0.428 120.812 120.400 -0.025 0.000 2.306 116 K HA 0.254 4.574 4.320 0.000 0.000 0.200 116 K C 1.353 177.944 176.600 -0.015 0.000 1.083 116 K CA 0.992 57.269 56.287 -0.017 0.000 0.959 116 K CB -0.105 32.388 32.500 -0.013 0.000 0.994 116 K HN 0.585 nan 8.250 nan 0.000 0.492 117 I N -0.215 120.345 120.570 -0.016 0.000 3.387 117 I HA -0.067 4.103 4.170 0.000 0.000 0.298 117 I C 0.659 176.765 176.117 -0.018 0.000 1.311 117 I CA 0.684 61.976 61.300 -0.014 0.000 1.318 117 I CB -0.334 37.660 38.000 -0.011 0.000 1.023 117 I HN -0.008 nan 8.210 nan 0.000 0.540 118 I N 1.383 121.941 120.570 -0.020 0.000 3.809 118 I HA 0.260 4.430 4.170 0.000 0.000 0.245 118 I C 2.239 178.348 176.117 -0.013 0.000 1.119 118 I CA 0.905 62.191 61.300 -0.024 0.000 1.597 118 I CB -0.814 37.169 38.000 -0.029 0.000 1.605 118 I HN 0.029 nan 8.210 nan 0.000 0.441 119 A N 0.032 122.847 122.820 -0.009 0.000 2.207 119 A HA -0.048 4.272 4.320 0.000 0.000 0.205 119 A C 1.909 179.498 177.584 0.008 0.000 1.310 119 A CA 1.806 53.845 52.037 0.003 0.000 0.926 119 A CB -1.132 17.866 19.000 -0.004 0.000 0.778 119 A HN 0.488 nan 8.150 nan 0.000 0.497 120 T N -2.830 111.727 114.554 0.005 0.000 3.056 120 T HA 0.092 4.442 4.350 0.000 0.000 0.241 120 T C 1.312 176.020 174.700 0.013 0.000 1.006 120 T CA 1.289 63.393 62.100 0.006 0.000 1.115 120 T CB 0.066 68.933 68.868 -0.000 0.000 0.939 120 T HN 0.229 nan 8.240 nan 0.000 0.462 121 V N 1.362 121.282 119.914 0.011 0.000 3.578 121 V HA 0.234 4.354 4.120 0.000 0.000 0.290 121 V C 2.299 178.418 176.094 0.042 0.000 1.376 121 V CA 1.389 63.700 62.300 0.018 0.000 1.083 121 V CB -0.276 31.547 31.823 0.001 0.000 0.911 121 V HN 0.624 nan 8.190 nan 0.000 0.433 122 T N -0.118 114.466 114.554 0.051 0.000 2.822 122 T HA 0.001 4.351 4.350 0.000 0.000 0.270 122 T C 1.430 176.267 174.700 0.229 0.000 1.064 122 T CA 2.260 64.427 62.100 0.112 0.000 1.131 122 T CB -0.623 68.305 68.868 0.100 0.000 0.858 122 T HN 1.286 nan 8.240 nan 0.000 0.483 123 G N 0.946 109.825 108.800 0.131 0.000 2.591 123 G HA2 -0.438 3.522 3.960 0.000 0.000 0.298 123 G HA3 -0.438 3.522 3.960 0.000 0.000 0.298 123 G C 0.716 175.647 174.900 0.051 0.000 1.195 123 G CA 0.895 46.055 45.100 0.100 0.000 0.989 123 G HN 0.759 nan 8.290 nan 0.000 0.551 124 Q N -0.052 119.710 119.800 -0.064 0.000 2.230 124 Q HA 0.236 4.576 4.340 0.000 0.000 0.202 124 Q C 1.552 177.414 176.000 -0.230 0.000 0.963 124 Q CA 1.173 56.850 55.803 -0.211 0.000 0.866 124 Q CB -0.124 28.395 28.738 -0.365 0.000 0.931 124 Q HN 0.510 nan 8.270 nan 0.000 0.452 125 F N 1.501 121.454 119.950 0.005 0.000 2.313 125 F HA 0.292 4.819 4.527 0.000 0.000 0.288 125 F C 0.814 176.615 175.800 0.002 0.000 1.274 125 F CA 0.342 58.348 58.000 0.010 0.000 1.241 125 F CB 0.285 39.292 39.000 0.011 0.000 1.409 125 F HN -0.089 nan 8.300 nan 0.000 0.511 126 T N 0.338 115.029 114.554 0.228 0.000 2.957 126 T HA 0.553 4.903 4.350 0.000 0.000 0.336 126 T C -1.545 173.189 174.700 0.057 0.000 1.462 126 T CA -0.826 61.333 62.100 0.099 0.000 1.073 126 T CB 0.736 69.635 68.868 0.051 0.000 1.319 126 T HN 0.544 nan 8.240 nan 0.000 0.485 127 I N 1.560 122.139 120.570 0.014 0.000 2.354 127 I HA 0.761 4.932 4.170 0.000 0.000 0.286 127 I C -0.330 175.753 176.117 -0.057 0.000 1.007 127 I CA -0.573 60.717 61.300 -0.017 0.000 1.167 127 I CB 1.280 39.267 38.000 -0.021 0.000 1.320 127 I HN 0.514 nan 8.210 nan 0.000 0.458 128 E N 3.706 123.855 120.200 -0.085 0.000 2.292 128 E HA 0.507 4.857 4.350 0.000 0.000 0.272 128 E C -0.217 176.269 176.600 -0.190 0.000 0.881 128 E CA -0.574 55.719 56.400 -0.177 0.000 0.754 128 E CB 2.858 32.426 29.700 -0.221 0.000 1.201 128 E HN 0.776 nan 8.360 nan 0.000 0.425 129 T N 1.093 115.493 114.554 -0.256 0.000 3.538 129 T HA 0.062 4.412 4.350 0.000 0.000 0.291 129 T C -0.360 174.211 174.700 -0.214 0.000 0.851 129 T CA -0.161 61.740 62.100 -0.332 0.000 0.957 129 T CB -0.542 67.952 68.868 -0.622 0.000 1.163 129 T HN 0.271 nan 8.240 nan 0.000 0.624 130 F N 3.543 123.508 119.950 0.025 0.000 2.110 130 F HA 0.624 5.151 4.527 0.000 0.000 0.267 130 F C 1.285 177.055 175.800 -0.049 0.000 1.141 130 F CA 0.577 58.568 58.000 -0.015 0.000 1.197 130 F CB 0.087 39.052 39.000 -0.059 0.000 1.674 130 F HN 0.525 nan 8.300 nan 0.000 0.512 131 Q N -1.450 118.378 119.800 0.048 0.000 2.765 131 Q HA 0.471 4.811 4.340 0.000 0.000 0.343 131 Q C -1.747 174.157 176.000 -0.160 0.000 0.744 131 Q CA -1.068 54.528 55.803 -0.344 0.000 0.882 131 Q CB 1.769 29.955 28.738 -0.919 0.000 1.276 131 Q HN 0.590 nan 8.270 nan 0.000 0.508 132 E N 0.484 120.565 120.200 -0.198 0.000 2.664 132 E HA 0.382 4.732 4.350 0.000 0.000 0.245 132 E C -0.693 175.857 176.600 -0.083 0.000 1.016 132 E CA -0.496 55.858 56.400 -0.076 0.000 0.963 132 E CB 1.034 30.718 29.700 -0.026 0.000 1.360 132 E HN 0.799 nan 8.360 nan 0.000 0.472 133 S N -0.217 115.455 115.700 -0.046 0.000 3.350 133 S HA -0.292 4.178 4.470 0.000 0.000 0.386 133 S C -0.022 174.551 174.600 -0.045 0.000 0.994 133 S CA 1.680 59.856 58.200 -0.039 0.000 1.164 133 S CB -1.210 61.969 63.200 -0.035 0.000 0.898 133 S HN 0.718 nan 8.310 nan 0.000 0.468 134 D N -0.073 120.298 120.400 -0.049 0.000 2.429 134 D HA 0.281 4.921 4.640 0.000 0.000 0.108 134 D C -0.279 175.992 176.300 -0.048 0.000 1.418 134 D CA -0.026 53.948 54.000 -0.044 0.000 1.442 134 D CB -0.363 40.410 40.800 -0.045 0.000 2.234 134 D HN 0.351 nan 8.370 nan 0.000 0.196 135 L N 2.454 123.640 121.223 -0.062 0.000 2.449 135 L HA 0.347 4.687 4.340 0.000 0.000 0.255 135 L C 0.493 177.282 176.870 -0.135 0.000 1.167 135 L CA -0.098 54.673 54.840 -0.115 0.000 1.090 135 L CB 0.466 42.416 42.059 -0.181 0.000 1.385 135 L HN 0.331 nan 8.230 nan 0.000 0.411 136 I N -0.730 119.792 120.570 -0.079 0.000 4.154 136 I HA 0.272 4.442 4.170 0.000 0.000 0.334 136 I C -0.195 175.895 176.117 -0.045 0.000 1.371 136 I CA -0.044 61.224 61.300 -0.053 0.000 1.110 136 I CB 0.954 38.940 38.000 -0.023 0.000 1.085 136 I HN -0.018 nan 8.210 nan 0.000 0.398 137 V N 2.209 122.094 119.914 -0.049 0.000 2.482 137 V HA 0.359 4.479 4.120 0.000 0.000 0.295 137 V C -0.267 175.807 176.094 -0.032 0.000 1.026 137 V CA -0.653 61.631 62.300 -0.027 0.000 0.856 137 V CB 1.309 33.122 31.823 -0.016 0.000 1.001 137 V HN 0.291 nan 8.190 nan 0.000 0.424 138 N N 4.354 123.057 118.700 0.004 0.000 2.394 138 N HA -0.027 4.713 4.740 0.000 0.000 0.277 138 N C 1.307 176.770 175.510 -0.079 0.000 1.346 138 N CA 0.262 53.299 53.050 -0.022 0.000 0.910 138 N CB 0.420 38.940 38.487 0.055 0.000 1.201 138 N HN 0.780 nan 8.380 nan 0.000 0.488 139 I N 0.737 121.200 120.570 -0.178 0.000 2.439 139 I HA -0.164 4.006 4.170 0.000 0.000 0.251 139 I C 1.248 177.244 176.117 -0.202 0.000 1.139 139 I CA 0.882 62.077 61.300 -0.175 0.000 1.438 139 I CB -0.922 36.953 38.000 -0.207 0.000 1.085 139 I HN 0.275 nan 8.210 nan 0.000 0.427 140 T N 0.987 115.290 114.554 -0.418 0.000 2.701 140 T HA -0.299 4.051 4.350 0.000 0.000 0.265 140 T C 0.663 175.198 174.700 -0.275 0.000 1.032 140 T CA 2.101 63.925 62.100 -0.460 0.000 1.158 140 T CB -1.054 67.391 68.868 -0.704 0.000 0.854 140 T HN 0.628 nan 8.240 nan 0.000 0.463 141 H N 0.742 119.773 119.070 -0.065 0.000 2.998 141 H HA 0.372 4.928 4.556 0.000 0.000 0.241 141 H C -0.197 175.169 175.328 0.063 0.000 1.852 141 H CA -0.275 55.768 56.048 -0.009 0.000 1.419 141 H CB -0.288 29.467 29.762 -0.011 0.000 1.793 141 H HN 0.354 nan 8.280 nan 0.000 0.553 142 H N -0.081 119.006 119.070 0.028 0.000 2.877 142 H HA 0.114 4.670 4.556 0.000 0.000 0.347 142 H C 0.713 176.046 175.328 0.007 0.000 1.042 142 H CA -0.616 55.439 56.048 0.012 0.000 1.276 142 H CB 0.933 30.687 29.762 -0.014 0.000 1.681 142 H HN 0.409 nan 8.280 nan 0.000 0.521 143 E N 3.207 123.140 120.200 -0.446 0.000 2.196 143 E HA -0.268 4.082 4.350 0.000 0.000 0.222 143 E C 1.051 177.533 176.600 -0.197 0.000 1.072 143 E CA 2.084 58.299 56.400 -0.309 0.000 0.902 143 E CB 0.031 29.524 29.700 -0.345 0.000 0.780 143 E HN 0.620 nan 8.360 nan 0.000 0.467 144 L N 0.727 121.814 121.223 -0.226 0.000 2.599 144 L HA 0.021 4.361 4.340 0.000 0.000 0.230 144 L C 0.045 177.003 176.870 0.147 0.000 1.141 144 L CA -0.110 54.772 54.840 0.070 0.000 0.877 144 L CB 0.467 42.648 42.059 0.204 0.000 1.009 144 L HN -0.092 nan 8.230 nan 0.000 0.447 145 V N 0.459 120.461 119.914 0.147 0.000 2.326 145 V HA 0.329 4.449 4.120 0.000 0.000 0.281 145 V C -2.205 173.935 176.094 0.076 0.000 1.015 145 V CA -1.606 60.765 62.300 0.119 0.000 0.823 145 V CB 1.008 32.889 31.823 0.097 0.000 1.009 145 V HN -0.010 nan 8.190 nan 0.000 0.436 146 P HA 0.277 nan 4.420 nan 0.000 0.274 146 P C -0.512 176.827 177.300 0.064 0.000 1.231 146 P CA -0.606 62.498 63.100 0.007 0.000 0.790 146 P CB 0.835 32.488 31.700 -0.079 0.000 0.951 147 K N 2.162 122.580 120.400 0.030 0.000 2.312 147 K HA 0.153 4.473 4.320 0.000 0.000 0.287 147 K C -0.389 176.261 176.600 0.083 0.000 1.062 147 K CA -0.362 55.978 56.287 0.088 0.000 0.934 147 K CB -0.017 32.497 32.500 0.023 0.000 1.027 147 K HN 0.536 nan 8.250 nan 0.000 0.478 148 H N 3.325 122.364 119.070 -0.051 0.000 2.562 148 H HA 0.304 4.861 4.556 0.000 0.000 0.352 148 H C 0.098 175.419 175.328 -0.012 0.000 1.125 148 H CA -0.500 55.526 56.048 -0.037 0.000 1.379 148 H CB 0.602 30.354 29.762 -0.017 0.000 1.464 148 H HN 0.476 nan 8.280 nan 0.000 0.563 149 I N -0.202 120.430 120.570 0.104 0.000 2.647 149 I HA 0.407 4.577 4.170 0.000 0.000 0.295 149 I C -0.770 175.392 176.117 0.075 0.000 1.078 149 I CA -1.174 60.172 61.300 0.077 0.000 1.048 149 I CB 1.736 39.760 38.000 0.041 0.000 1.239 149 I HN 0.260 nan 8.210 nan 0.000 0.421 150 L N 4.743 126.010 121.223 0.074 0.000 2.476 150 L HA 0.324 4.664 4.340 0.000 0.000 0.264 150 L C -0.324 176.581 176.870 0.058 0.000 1.224 150 L CA -0.261 54.619 54.840 0.067 0.000 0.821 150 L CB 0.326 42.418 42.059 0.055 0.000 1.101 150 L HN 0.488 nan 8.230 nan 0.000 0.488 151 L N 1.271 122.529 121.223 0.057 0.000 2.372 151 L HA 0.299 4.639 4.340 0.000 0.000 0.274 151 L C 0.162 177.053 176.870 0.035 0.000 0.988 151 L CA -0.556 54.316 54.840 0.054 0.000 0.833 151 L CB 1.911 44.014 42.059 0.073 0.000 1.236 151 L HN 0.776 nan 8.230 nan 0.000 0.410 152 S N 2.441 118.156 115.700 0.025 0.000 2.560 152 S HA 0.108 4.578 4.470 0.000 0.000 0.276 152 S C -1.859 172.749 174.600 0.013 0.000 1.350 152 S CA -0.794 57.414 58.200 0.013 0.000 1.024 152 S CB 0.409 63.614 63.200 0.007 0.000 0.864 152 S HN 0.451 nan 8.310 nan 0.000 0.536 153 P HA -0.046 nan 4.420 nan 0.000 0.218 153 P C 0.712 178.013 177.300 0.002 0.000 1.149 153 P CA 1.067 64.169 63.100 0.004 0.000 0.817 153 P CB -0.024 31.675 31.700 -0.002 0.000 0.785 154 D N -0.097 120.304 120.400 0.002 0.000 2.078 154 D HA -0.161 4.480 4.640 0.000 0.000 0.193 154 D C 1.869 178.171 176.300 0.003 0.000 0.990 154 D CA 1.222 55.222 54.000 0.000 0.000 0.827 154 D CB -0.593 40.207 40.800 -0.000 0.000 0.975 154 D HN 0.275 nan 8.370 nan 0.000 0.451 155 E N 0.463 120.669 120.200 0.009 0.000 2.160 155 E HA -0.185 4.165 4.350 0.000 0.000 0.195 155 E C 1.939 178.544 176.600 0.010 0.000 0.991 155 E CA 0.659 57.068 56.400 0.015 0.000 0.810 155 E CB 0.018 29.737 29.700 0.031 0.000 0.742 155 E HN 0.209 nan 8.360 nan 0.000 0.466 156 K N 1.622 122.029 120.400 0.011 0.000 2.032 156 K HA -0.224 4.096 4.320 0.000 0.000 0.209 156 K C 2.122 178.717 176.600 -0.008 0.000 1.048 156 K CA 1.382 57.672 56.287 0.005 0.000 0.927 156 K CB -0.020 32.486 32.500 0.009 0.000 0.712 156 K HN -0.084 nan 8.250 nan 0.000 0.441 157 K N 0.761 121.158 120.400 -0.006 0.000 2.283 157 K HA -0.146 4.174 4.320 0.000 0.000 0.202 157 K C 1.562 178.153 176.600 -0.015 0.000 1.048 157 K CA 1.236 57.517 56.287 -0.009 0.000 0.948 157 K CB 0.123 32.618 32.500 -0.008 0.000 0.742 157 K HN 0.267 nan 8.250 nan 0.000 0.458 158 E N 0.826 121.015 120.200 -0.017 0.000 2.012 158 E HA -0.232 4.118 4.350 0.000 0.000 0.197 158 E C 2.065 178.645 176.600 -0.034 0.000 1.007 158 E CA 1.439 57.823 56.400 -0.025 0.000 0.816 158 E CB -0.200 29.487 29.700 -0.022 0.000 0.762 158 E HN 0.266 nan 8.360 nan 0.000 0.451 159 L N 0.872 122.063 121.223 -0.053 0.000 2.021 159 L HA -0.250 4.091 4.340 0.000 0.000 0.215 159 L C 2.448 179.324 176.870 0.010 0.000 1.074 159 L CA 1.201 56.010 54.840 -0.053 0.000 0.760 159 L CB -0.565 41.397 42.059 -0.162 0.000 0.889 159 L HN 0.248 nan 8.230 nan 0.000 0.433 160 L N -1.045 120.173 121.223 -0.008 0.000 2.633 160 L HA -0.126 4.214 4.340 0.000 0.000 0.235 160 L C 1.375 178.250 176.870 0.008 0.000 1.163 160 L CA 0.347 55.190 54.840 0.005 0.000 0.859 160 L CB -0.590 41.467 42.059 -0.003 0.000 0.973 160 L HN 0.302 nan 8.230 nan 0.000 0.451 161 D N 0.168 120.566 120.400 -0.003 0.000 2.805 161 D HA -0.034 4.606 4.640 0.000 0.000 0.271 161 D C 2.131 178.409 176.300 -0.037 0.000 1.166 161 D CA 0.485 54.475 54.000 -0.017 0.000 1.004 161 D CB -0.200 40.584 40.800 -0.026 0.000 1.136 161 D HN 0.159 nan 8.370 nan 0.000 0.444 162 R N 0.142 120.600 120.500 -0.070 0.000 2.154 162 R HA -0.194 4.146 4.340 0.000 0.000 0.248 162 R C 1.020 177.158 176.300 -0.271 0.000 1.155 162 R CA 1.475 57.469 56.100 -0.177 0.000 0.979 162 R CB -0.679 29.490 30.300 -0.218 0.000 0.869 162 R HN 0.323 nan 8.270 nan 0.000 0.452 163 Y N 0.363 120.622 120.300 -0.069 0.000 2.500 163 Y HA 0.300 4.850 4.550 0.000 0.000 0.246 163 Y C -0.245 175.630 175.900 -0.041 0.000 1.146 163 Y CA -0.712 57.353 58.100 -0.057 0.000 1.230 163 Y CB 0.795 39.207 38.460 -0.080 0.000 1.214 163 Y HN -0.078 nan 8.280 nan 0.000 0.526 164 K N 1.491 121.931 120.400 0.067 0.000 3.730 164 K HA -0.207 4.114 4.320 0.000 0.000 0.276 164 K C -0.861 175.766 176.600 0.046 0.000 0.904 164 K CA 0.419 56.728 56.287 0.037 0.000 0.741 164 K CB -1.641 30.871 32.500 0.021 0.000 1.542 164 K HN 0.366 nan 8.250 nan 0.000 0.446 165 L N 0.026 121.274 121.223 0.041 0.000 2.235 165 L HA 0.559 4.899 4.340 0.000 0.000 0.260 165 L C 0.538 177.415 176.870 0.011 0.000 1.025 165 L CA -1.379 53.476 54.840 0.025 0.000 0.836 165 L CB 1.526 43.593 42.059 0.015 0.000 1.395 165 L HN 0.171 nan 8.230 nan 0.000 0.443 166 R N 0.056 120.559 120.500 0.005 0.000 2.604 166 R HA 0.182 4.522 4.340 0.000 0.000 0.287 166 R C 0.490 176.790 176.300 -0.001 0.000 0.970 166 R CA -0.611 55.491 56.100 0.002 0.000 0.946 166 R CB 1.356 31.658 30.300 0.003 0.000 1.127 166 R HN 0.650 nan 8.270 nan 0.000 0.473 167 E N -0.053 120.147 120.200 -0.000 0.000 2.492 167 E HA -0.213 4.138 4.350 0.000 0.000 0.204 167 E C 0.855 177.456 176.600 0.002 0.000 1.073 167 E CA 1.412 57.812 56.400 0.000 0.000 0.887 167 E CB 0.056 29.757 29.700 0.002 0.000 0.813 167 E HN 0.575 nan 8.360 nan 0.000 0.562 168 T N -0.615 113.940 114.554 0.002 0.000 2.999 168 T HA 0.015 4.365 4.350 0.000 0.000 0.247 168 T C 1.573 176.274 174.700 0.002 0.000 1.012 168 T CA 0.117 62.218 62.100 0.003 0.000 1.048 168 T CB 0.070 68.940 68.868 0.003 0.000 1.020 168 T HN 0.132 nan 8.240 nan 0.000 0.478 169 Q N 0.703 120.502 119.800 -0.001 0.000 2.541 169 Q HA 0.209 4.549 4.340 0.000 0.000 0.215 169 Q C 0.267 176.261 176.000 -0.009 0.000 0.977 169 Q CA 0.297 56.099 55.803 -0.003 0.000 0.934 169 Q CB -0.045 28.693 28.738 -0.001 0.000 0.988 169 Q HN 0.499 nan 8.270 nan 0.000 0.521 170 L N 0.982 122.199 121.223 -0.009 0.000 2.416 170 L HA 0.293 4.633 4.340 0.000 0.000 0.262 170 L C -2.059 174.814 176.870 0.004 0.000 1.093 170 L CA -2.434 52.400 54.840 -0.011 0.000 0.801 170 L CB 0.526 42.579 42.059 -0.010 0.000 1.191 170 L HN -0.176 nan 8.230 nan 0.000 0.459 171 P HA 0.050 nan 4.420 nan 0.000 0.257 171 P C -0.921 176.396 177.300 0.028 0.000 1.189 171 P CA 0.362 63.475 63.100 0.022 0.000 0.780 171 P CB 0.182 31.900 31.700 0.030 0.000 0.772 172 R N 3.163 123.678 120.500 0.025 0.000 2.583 172 R HA 0.591 4.931 4.340 0.000 0.000 0.268 172 R C 0.207 176.528 176.300 0.035 0.000 1.101 172 R CA -0.652 55.465 56.100 0.027 0.000 1.180 172 R CB 0.728 31.041 30.300 0.021 0.000 1.128 172 R HN 0.412 nan 8.270 nan 0.000 0.568 173 I N 1.631 122.223 120.570 0.037 0.000 2.500 173 I HA 0.122 4.292 4.170 0.000 0.000 0.286 173 I C -0.198 175.938 176.117 0.031 0.000 1.063 173 I CA -0.946 60.380 61.300 0.042 0.000 1.062 173 I CB 2.039 40.074 38.000 0.058 0.000 1.223 173 I HN 0.505 nan 8.210 nan 0.000 0.435 174 Q N 4.964 124.779 119.800 0.026 0.000 2.369 174 Q HA 0.102 4.443 4.340 0.000 0.000 0.295 174 Q C 0.737 176.747 176.000 0.018 0.000 1.075 174 Q CA -0.064 55.750 55.803 0.019 0.000 0.941 174 Q CB 1.223 29.971 28.738 0.017 0.000 1.260 174 Q HN 0.658 nan 8.270 nan 0.000 0.417 175 L N 1.440 122.669 121.223 0.010 0.000 2.017 175 L HA -0.178 4.162 4.340 0.000 0.000 0.208 175 L C 1.988 178.859 176.870 0.002 0.000 1.073 175 L CA 1.333 56.174 54.840 0.003 0.000 0.745 175 L CB -0.438 41.617 42.059 -0.006 0.000 0.894 175 L HN 0.922 nan 8.230 nan 0.000 0.432 176 A N -0.820 122.003 122.820 0.005 0.000 2.207 176 A HA -0.127 4.193 4.320 0.000 0.000 0.205 176 A C 0.428 178.025 177.584 0.021 0.000 1.310 176 A CA 0.320 52.362 52.037 0.008 0.000 0.926 176 A CB -0.901 18.104 19.000 0.010 0.000 0.778 176 A HN 0.298 nan 8.150 nan 0.000 0.497 177 D N -0.307 120.107 120.400 0.024 0.000 2.280 177 D HA 0.271 4.912 4.640 0.000 0.000 0.243 177 D C -1.915 174.414 176.300 0.048 0.000 1.129 177 D CA -2.184 51.833 54.000 0.028 0.000 0.848 177 D CB 1.436 42.250 40.800 0.023 0.000 1.107 177 D HN -0.047 nan 8.370 nan 0.000 0.471 178 P HA -0.158 nan 4.420 nan 0.000 0.219 178 P C 1.218 178.576 177.300 0.097 0.000 1.144 178 P CA 0.740 63.905 63.100 0.109 0.000 0.806 178 P CB 0.397 32.117 31.700 0.033 0.000 0.771 179 V N -1.406 118.499 119.914 -0.016 0.000 2.878 179 V HA -0.006 4.114 4.120 0.000 0.000 0.250 179 V C 2.330 178.421 176.094 -0.005 0.000 1.075 179 V CA 1.345 63.580 62.300 -0.109 0.000 1.096 179 V CB -1.518 30.059 31.823 -0.410 0.000 0.724 179 V HN 0.080 nan 8.190 nan 0.000 0.467 180 A N 1.001 123.834 122.820 0.022 0.000 1.828 180 A HA -0.225 4.095 4.320 0.000 0.000 0.215 180 A C 2.374 180.008 177.584 0.084 0.000 1.203 180 A CA 2.052 54.117 52.037 0.046 0.000 0.614 180 A CB -0.655 18.363 19.000 0.030 0.000 0.844 180 A HN 0.419 nan 8.150 nan 0.000 0.445 181 R N -2.160 118.390 120.500 0.083 0.000 2.134 181 R HA -0.258 4.082 4.340 0.000 0.000 0.248 181 R C 2.130 178.613 176.300 0.305 0.000 1.143 181 R CA 2.178 58.296 56.100 0.030 0.000 0.957 181 R CB -0.730 29.565 30.300 -0.007 0.000 0.867 181 R HN 0.711 nan 8.270 nan 0.000 0.441 182 Y N 1.253 121.741 120.300 0.314 0.000 2.036 182 Y HA -0.223 4.327 4.550 0.000 0.000 0.273 182 Y C 2.019 178.001 175.900 0.137 0.000 1.135 182 Y CA 1.832 60.085 58.100 0.255 0.000 1.106 182 Y CB -0.306 38.165 38.460 0.018 0.000 0.976 182 Y HN -0.035 nan 8.280 nan 0.000 0.483 183 L N -0.422 120.949 121.223 0.247 0.000 2.465 183 L HA 0.066 4.406 4.340 0.000 0.000 0.224 183 L C 1.411 178.326 176.870 0.075 0.000 1.145 183 L CA 0.796 55.712 54.840 0.126 0.000 0.834 183 L CB -1.019 41.127 42.059 0.146 0.000 0.944 183 L HN 0.645 nan 8.230 nan 0.000 0.451 184 G N 1.115 109.955 108.800 0.067 0.000 2.248 184 G HA2 -0.252 3.708 3.960 0.000 0.000 0.263 184 G HA3 -0.252 3.708 3.960 0.000 0.000 0.263 184 G C 0.067 174.981 174.900 0.024 0.000 1.082 184 G CA -0.332 44.780 45.100 0.021 0.000 0.863 184 G HN 0.226 nan 8.290 nan 0.000 0.495 185 L N -0.627 120.615 121.223 0.032 0.000 2.485 185 L HA 0.358 4.698 4.340 0.000 0.000 0.275 185 L C 1.013 177.891 176.870 0.014 0.000 1.207 185 L CA 0.284 55.142 54.840 0.031 0.000 0.855 185 L CB 0.374 42.456 42.059 0.040 0.000 1.114 185 L HN 0.216 nan 8.230 nan 0.000 0.485 186 K N 2.328 122.737 120.400 0.014 0.000 2.238 186 K HA 0.499 4.819 4.320 0.000 0.000 0.239 186 K C -0.669 175.936 176.600 0.009 0.000 0.987 186 K CA -1.046 55.244 56.287 0.005 0.000 0.857 186 K CB 1.288 33.790 32.500 0.002 0.000 1.154 186 K HN 0.384 nan 8.250 nan 0.000 0.439 187 R N 0.875 121.378 120.500 0.004 0.000 2.457 187 R HA 0.082 4.422 4.340 0.000 0.000 0.335 187 R C 0.634 176.938 176.300 0.007 0.000 1.003 187 R CA 0.725 56.828 56.100 0.006 0.000 1.003 187 R CB -0.290 30.012 30.300 0.003 0.000 0.950 187 R HN 1.048 nan 8.270 nan 0.000 0.428 188 G N 2.265 111.073 108.800 0.012 0.000 2.705 188 G HA2 -0.193 3.767 3.960 0.000 0.000 0.193 188 G HA3 -0.193 3.767 3.960 0.000 0.000 0.193 188 G C 0.064 174.974 174.900 0.016 0.000 1.015 188 G CA -0.659 44.448 45.100 0.011 0.000 0.743 188 G HN 0.528 nan 8.290 nan 0.000 0.476 189 E N -0.118 120.095 120.200 0.020 0.000 2.410 189 E HA 0.481 4.832 4.350 0.000 0.000 0.255 189 E C -0.389 176.235 176.600 0.039 0.000 1.194 189 E CA 0.209 56.626 56.400 0.028 0.000 0.955 189 E CB 1.591 31.310 29.700 0.031 0.000 0.988 189 E HN 0.157 nan 8.360 nan 0.000 0.461 190 V N 1.707 121.650 119.914 0.049 0.000 2.623 190 V HA 0.253 4.373 4.120 0.000 0.000 0.304 190 V C -0.922 175.226 176.094 0.090 0.000 1.054 190 V CA -0.792 61.548 62.300 0.067 0.000 0.882 190 V CB 1.844 33.704 31.823 0.062 0.000 1.002 190 V HN 0.359 nan 8.190 nan 0.000 0.424 191 V N 5.578 125.552 119.914 0.101 0.000 2.409 191 V HA 0.525 4.645 4.120 0.000 0.000 0.291 191 V C -0.020 176.110 176.094 0.059 0.000 1.020 191 V CA -0.577 61.782 62.300 0.098 0.000 0.848 191 V CB 1.549 33.448 31.823 0.127 0.000 0.990 191 V HN 0.919 nan 8.190 nan 0.000 0.430 192 K N 7.792 128.207 120.400 0.025 0.000 2.234 192 K HA 0.576 4.896 4.320 0.000 0.000 0.282 192 K C -0.610 175.848 176.600 -0.236 0.000 1.039 192 K CA -0.560 55.628 56.287 -0.166 0.000 0.928 192 K CB 0.955 33.404 32.500 -0.085 0.000 1.039 192 K HN 0.809 nan 8.250 nan 0.000 0.470 193 I N 1.144 121.474 120.570 -0.401 0.000 2.545 193 I HA 0.371 4.542 4.170 0.000 0.000 0.292 193 I C -1.050 174.852 176.117 -0.358 0.000 1.040 193 I CA -1.176 59.901 61.300 -0.373 0.000 1.068 193 I CB 2.058 39.745 38.000 -0.522 0.000 1.251 193 I HN 0.173 nan 8.210 nan 0.000 0.424 194 V N 5.907 125.674 119.914 -0.244 0.000 2.311 194 V HA 0.401 4.521 4.120 0.000 0.000 0.275 194 V C 0.384 176.403 176.094 -0.125 0.000 1.022 194 V CA -0.418 61.768 62.300 -0.189 0.000 0.830 194 V CB 0.920 32.669 31.823 -0.124 0.000 1.012 194 V HN 0.724 nan 8.190 nan 0.000 0.452 195 R N 3.506 123.948 120.500 -0.096 0.000 2.340 195 R HA 0.322 4.662 4.340 0.000 0.000 0.300 195 R C 0.806 177.108 176.300 0.003 0.000 1.069 195 R CA -0.374 55.710 56.100 -0.027 0.000 0.984 195 R CB 0.578 30.913 30.300 0.058 0.000 1.003 195 R HN 0.561 nan 8.270 nan 0.000 0.459 196 R N 1.926 122.423 120.500 -0.005 0.000 3.441 196 R HA 0.025 4.366 4.340 0.000 0.000 0.225 196 R C 0.392 176.698 176.300 0.010 0.000 1.756 196 R CA -0.116 55.984 56.100 0.000 0.000 1.504 196 R CB -0.255 30.041 30.300 -0.008 0.000 1.183 196 R HN 0.531 nan 8.270 nan 0.000 0.567 197 S N 1.069 116.788 115.700 0.032 0.000 2.850 197 S HA -0.090 4.380 4.470 0.000 0.000 0.252 197 S C 1.410 176.019 174.600 0.015 0.000 1.410 197 S CA 0.194 58.413 58.200 0.031 0.000 1.006 197 S CB 0.450 63.693 63.200 0.071 0.000 0.912 197 S HN 0.400 nan 8.310 nan 0.000 0.533 198 E N -0.665 119.537 120.200 0.004 0.000 2.121 198 E HA 0.074 4.424 4.350 0.000 0.000 0.194 198 E C 1.531 178.136 176.600 0.008 0.000 0.940 198 E CA 0.546 56.946 56.400 -0.001 0.000 0.884 198 E CB -0.074 29.618 29.700 -0.013 0.000 0.874 198 E HN 0.530 nan 8.360 nan 0.000 0.471 199 T N -0.197 114.362 114.554 0.008 0.000 2.966 199 T HA 0.090 4.440 4.350 0.000 0.000 0.254 199 T C 0.052 174.736 174.700 -0.026 0.000 0.961 199 T CA -0.138 61.953 62.100 -0.014 0.000 0.915 199 T CB 0.341 69.202 68.868 -0.012 0.000 1.186 199 T HN -0.029 nan 8.240 nan 0.000 0.505 200 S N 1.723 117.418 115.700 -0.009 0.000 2.525 200 S HA 0.547 5.017 4.470 0.000 0.000 0.285 200 S C 0.842 175.459 174.600 0.027 0.000 1.283 200 S CA 0.213 58.417 58.200 0.007 0.000 1.072 200 S CB 0.499 63.704 63.200 0.008 0.000 0.867 200 S HN 0.927 nan 8.310 nan 0.000 0.492 201 G N 2.733 111.551 108.800 0.030 0.000 2.337 201 G HA2 -0.061 3.899 3.960 0.000 0.000 0.197 201 G HA3 -0.061 3.899 3.960 0.000 0.000 0.197 201 G C -0.941 173.989 174.900 0.049 0.000 1.238 201 G CA -0.652 44.473 45.100 0.042 0.000 1.119 201 G HN 0.931 nan 8.290 nan 0.000 0.514 202 R N -0.586 119.949 120.500 0.057 0.000 2.587 202 R HA 0.550 4.890 4.340 0.000 0.000 0.283 202 R C -0.356 175.986 176.300 0.070 0.000 1.472 202 R CA -0.770 55.359 56.100 0.048 0.000 1.578 202 R CB 0.595 30.905 30.300 0.016 0.000 1.130 202 R HN 0.791 nan 8.270 nan 0.000 0.602 203 Y N 2.602 122.886 120.300 -0.025 0.000 2.526 203 Y HA 0.155 4.705 4.550 0.000 0.000 0.330 203 Y C -0.688 175.172 175.900 -0.067 0.000 1.156 203 Y CA -0.127 57.958 58.100 -0.025 0.000 1.419 203 Y CB 0.697 39.146 38.460 -0.018 0.000 1.250 203 Y HN 0.441 nan 8.280 nan 0.000 0.540 204 N N 4.621 122.922 118.700 -0.666 0.000 2.422 204 N HA 0.173 4.913 4.740 0.000 0.000 0.266 204 N C -0.952 173.884 175.510 -1.123 0.000 1.007 204 N CA -0.348 52.260 53.050 -0.736 0.000 0.941 204 N CB 1.681 39.883 38.487 -0.474 0.000 1.115 204 N HN 0.608 nan 8.380 nan 0.000 0.492 205 S N 1.884 117.043 115.700 -0.903 0.000 2.638 205 S HA 0.695 5.165 4.470 0.000 0.000 0.298 205 S C -1.302 172.887 174.600 -0.685 0.000 1.111 205 S CA -0.471 57.373 58.200 -0.594 0.000 1.027 205 S CB 0.472 63.552 63.200 -0.200 0.000 1.064 205 S HN 0.369 nan 8.310 nan 0.000 0.525 206 Y N 0.813 121.019 120.300 -0.156 0.000 2.545 206 Y HA 0.688 5.238 4.550 0.000 0.000 0.348 206 Y C 0.484 176.343 175.900 -0.068 0.000 1.002 206 Y CA -0.968 57.068 58.100 -0.106 0.000 1.039 206 Y CB 1.675 40.072 38.460 -0.106 0.000 1.271 206 Y HN 0.539 nan 8.280 nan 0.000 0.467 207 R N 2.184 122.747 120.500 0.105 0.000 2.707 207 R HA 0.703 5.043 4.340 0.000 0.000 0.272 207 R C -1.032 175.312 176.300 0.072 0.000 1.011 207 R CA -0.880 55.263 56.100 0.071 0.000 0.893 207 R CB 2.904 33.237 30.300 0.054 0.000 1.233 207 R HN 0.826 nan 8.270 nan 0.000 0.464 208 I N -2.580 118.022 120.570 0.053 0.000 3.709 208 I HA 0.654 4.824 4.170 0.000 0.000 0.274 208 I C -0.351 175.791 176.117 0.041 0.000 1.240 208 I CA -0.931 60.396 61.300 0.045 0.000 1.076 208 I CB 1.458 39.477 38.000 0.030 0.000 1.389 208 I HN 0.364 nan 8.210 nan 0.000 0.529 209 C N 0.824 120.144 119.300 0.032 0.000 2.595 209 C HA 0.991 5.451 4.460 0.000 0.000 0.338 209 C C 0.240 175.241 174.990 0.019 0.000 1.219 209 C CA 0.246 59.281 59.018 0.027 0.000 1.811 209 C CB 1.245 29.000 27.740 0.025 0.000 2.313 209 C HN 0.998 nan 8.230 nan 0.000 0.499 210 A N 0.000 122.830 122.820 0.016 0.000 2.254 210 A HA 0.000 4.320 4.320 0.000 0.000 0.244 210 A CA 0.000 52.044 52.037 0.012 0.000 0.836 210 A CB 0.000 19.007 19.000 0.012 0.000 0.831 210 A HN 0.000 nan 8.150 nan 0.000 0.486