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 2a3w_1_C DATA FIRST_RESID 1 DATA SEQUENCE HTDLSGKVFV FPRESVTDHV NLITPLEKPL QNFTLcFRAY SDLSRAYSLF DATA SEQUENCE SYNTQGRDNE LLVYKERVGE YSLYIGRHKV TSKVIEKFPA PVHIcVSWES DATA SEQUENCE SSGIAEFWIN GTPLVKKGLR QGYFVEAQPK IVLGQEQDSY GGKFDRSQSF DATA SEQUENCE VGEIGDLYMW DSVLPPENIL SAYQGTPLPA NILDWQALNY EIRGYVIIKP DATA SEQUENCE LVWV 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 1 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.290 175.328 -0.064 0.000 0.993 1 H CA 0.000 56.002 56.048 -0.078 0.000 1.023 1 H CB 0.000 29.737 29.762 -0.041 0.000 1.292 2 T N 1.867 116.454 114.554 0.056 0.000 2.863 2 T HA 0.073 4.432 4.350 0.014 0.000 0.285 2 T C -0.290 174.377 174.700 -0.056 0.000 1.009 2 T CA -0.721 61.396 62.100 0.028 0.000 0.989 2 T CB 2.217 71.158 68.868 0.123 0.000 1.004 2 T HN 0.468 nan 8.240 nan 0.000 0.455 3 D N 2.555 122.911 120.400 -0.073 0.000 2.352 3 D HA 0.160 4.809 4.640 0.014 0.000 0.245 3 D C 0.032 176.201 176.300 -0.219 0.000 1.224 3 D CA -0.533 53.396 54.000 -0.119 0.000 0.879 3 D CB 0.690 41.462 40.800 -0.046 0.000 1.057 3 D HN 0.144 nan 8.370 nan 0.000 0.491 4 L N 2.796 123.744 121.223 -0.458 0.000 2.741 4 L HA 0.172 4.521 4.340 0.014 0.000 0.237 4 L C 0.491 177.201 176.870 -0.267 0.000 1.178 4 L CA 0.006 54.455 54.840 -0.652 0.000 0.973 4 L CB -0.815 40.265 42.059 -1.632 0.000 1.255 4 L HN 0.223 nan 8.230 nan 0.000 0.498 5 S N 0.401 116.070 115.700 -0.053 0.000 2.593 5 S HA 0.290 4.769 4.470 0.014 0.000 0.300 5 S C 1.429 176.079 174.600 0.084 0.000 1.267 5 S CA 0.792 59.066 58.200 0.125 0.000 1.065 5 S CB 0.081 63.331 63.200 0.084 0.000 0.807 5 S HN 0.703 nan 8.310 nan 0.000 0.499 6 G N 2.785 111.651 108.800 0.109 0.000 2.162 6 G HA2 -0.245 3.723 3.960 0.014 0.000 0.260 6 G HA3 -0.245 3.723 3.960 0.014 0.000 0.260 6 G C -0.150 174.762 174.900 0.022 0.000 0.976 6 G CA 0.365 45.482 45.100 0.030 0.000 0.655 6 G HN 0.614 nan 8.290 nan 0.000 0.533 7 K N -0.400 120.063 120.400 0.104 0.000 2.395 7 K HA 0.748 5.077 4.320 0.014 0.000 0.247 7 K C -0.073 176.651 176.600 0.206 0.000 0.973 7 K CA -0.529 55.802 56.287 0.074 0.000 0.828 7 K CB 3.123 35.600 32.500 -0.038 0.000 1.272 7 K HN 0.617 nan 8.250 nan 0.000 0.439 8 V N -1.633 118.361 119.914 0.135 0.000 2.864 8 V HA 0.576 4.704 4.120 0.014 0.000 0.314 8 V C -0.808 175.376 176.094 0.149 0.000 1.073 8 V CA -1.062 61.376 62.300 0.230 0.000 0.956 8 V CB 1.069 33.071 31.823 0.298 0.000 1.023 8 V HN 0.487 nan 8.190 nan 0.000 0.435 9 F N 2.078 122.191 119.950 0.272 0.000 2.445 9 F HA 0.551 5.086 4.527 0.013 0.000 0.359 9 F C 0.444 176.219 175.800 -0.041 0.000 1.101 9 F CA -0.662 57.322 58.000 -0.027 0.000 1.177 9 F CB 1.246 40.200 39.000 -0.077 0.000 1.110 9 F HN 0.330 nan 8.300 nan 0.000 0.522 10 V N 5.635 125.559 119.914 0.017 0.000 2.383 10 V HA 0.209 4.338 4.120 0.014 0.000 0.275 10 V C -0.356 175.542 176.094 -0.328 0.000 1.036 10 V CA -0.703 61.581 62.300 -0.027 0.000 0.889 10 V CB 0.453 32.261 31.823 -0.025 0.000 0.985 10 V HN 0.383 nan 8.190 nan 0.000 0.459 11 F N 6.532 126.479 119.950 -0.004 0.000 2.309 11 F HA 0.394 4.929 4.527 0.014 0.000 0.366 11 F C -1.635 174.037 175.800 -0.214 0.000 1.104 11 F CA -2.330 55.600 58.000 -0.116 0.000 1.179 11 F CB 0.948 39.943 39.000 -0.009 0.000 1.437 11 F HN 0.398 nan 8.300 nan 0.000 0.528 12 P HA -0.018 nan 4.420 nan 0.000 0.241 12 P C -0.463 176.801 177.300 -0.060 0.000 1.191 12 P CA 0.621 63.604 63.100 -0.195 0.000 0.771 12 P CB 0.276 31.736 31.700 -0.399 0.000 0.929 13 R N -1.882 118.612 120.500 -0.010 0.000 2.734 13 R HA 0.467 4.816 4.340 0.014 0.000 0.271 13 R C -0.982 175.328 176.300 0.017 0.000 1.021 13 R CA -0.983 55.142 56.100 0.042 0.000 0.893 13 R CB 0.919 31.313 30.300 0.157 0.000 1.244 13 R HN -0.260 nan 8.270 nan 0.000 0.464 14 E N 1.426 121.626 120.200 -0.001 0.000 2.316 14 E HA 0.275 4.634 4.350 0.014 0.000 0.275 14 E C -0.985 175.635 176.600 0.033 0.000 1.029 14 E CA -0.004 56.392 56.400 -0.006 0.000 0.871 14 E CB 0.791 30.482 29.700 -0.016 0.000 1.022 14 E HN 0.669 nan 8.360 nan 0.000 0.418 15 S N 1.809 117.531 115.700 0.037 0.000 2.643 15 S HA 0.191 4.669 4.470 0.014 0.000 0.270 15 S C -0.460 174.173 174.600 0.055 0.000 1.166 15 S CA -0.799 57.437 58.200 0.059 0.000 0.815 15 S CB 1.467 64.721 63.200 0.091 0.000 1.139 15 S HN 0.326 nan 8.310 nan 0.000 0.472 16 V N 0.665 120.628 119.914 0.081 0.000 3.542 16 V HA 0.324 4.452 4.120 0.014 0.000 0.296 16 V C 0.992 177.190 176.094 0.174 0.000 1.364 16 V CA 1.355 63.724 62.300 0.115 0.000 1.118 16 V CB -0.196 31.698 31.823 0.119 0.000 0.972 16 V HN 1.058 nan 8.190 nan 0.000 0.430 17 T N -0.950 113.691 114.554 0.146 0.000 3.075 17 T HA 0.189 4.548 4.350 0.014 0.000 0.251 17 T C 0.212 175.064 174.700 0.253 0.000 0.979 17 T CA -0.088 62.143 62.100 0.218 0.000 1.033 17 T CB 0.182 69.150 68.868 0.167 0.000 1.104 17 T HN 0.395 nan 8.240 nan 0.000 0.473 18 D N 3.347 123.849 120.400 0.169 0.000 2.383 18 D HA 0.264 4.913 4.640 0.014 0.000 0.252 18 D C 0.056 176.473 176.300 0.195 0.000 1.166 18 D CA 0.437 54.537 54.000 0.166 0.000 0.879 18 D CB 0.388 41.299 40.800 0.184 0.000 1.164 18 D HN 0.622 nan 8.370 nan 0.000 0.462 19 H N -1.775 117.305 119.070 0.016 0.000 3.003 19 H HA 0.476 5.041 4.556 0.014 0.000 0.327 19 H C -1.738 173.587 175.328 -0.006 0.000 1.353 19 H CA -0.959 55.084 56.048 -0.008 0.000 1.142 19 H CB 0.259 29.833 29.762 -0.314 0.000 1.864 19 H HN 0.052 nan 8.280 nan 0.000 0.529 20 V N 2.145 122.068 119.914 0.015 0.000 2.448 20 V HA 0.232 4.360 4.120 0.014 0.000 0.295 20 V C -0.142 175.945 176.094 -0.012 0.000 1.025 20 V CA -0.988 61.208 62.300 -0.175 0.000 0.859 20 V CB 1.390 32.917 31.823 -0.493 0.000 0.988 20 V HN 0.627 nan 8.190 nan 0.000 0.431 21 N N 3.761 122.466 118.700 0.008 0.000 2.472 21 N HA 0.463 5.211 4.740 0.014 0.000 0.277 21 N C -0.858 174.674 175.510 0.038 0.000 1.081 21 N CA -0.429 52.645 53.050 0.041 0.000 0.973 21 N CB 1.694 40.203 38.487 0.037 0.000 1.105 21 N HN 0.369 nan 8.380 nan 0.000 0.470 22 L N 3.069 124.301 121.223 0.016 0.000 2.295 22 L HA 0.496 4.845 4.340 0.014 0.000 0.285 22 L C -0.141 176.731 176.870 0.003 0.000 1.035 22 L CA -0.524 54.350 54.840 0.057 0.000 0.806 22 L CB 1.041 43.156 42.059 0.094 0.000 1.214 22 L HN 0.398 nan 8.230 nan 0.000 0.426 23 I N 2.134 122.703 120.570 -0.001 0.000 2.355 23 I HA 0.329 4.508 4.170 0.014 0.000 0.288 23 I C 0.395 176.502 176.117 -0.017 0.000 0.999 23 I CA -0.063 61.216 61.300 -0.034 0.000 1.163 23 I CB 1.800 39.759 38.000 -0.069 0.000 1.316 23 I HN 0.506 nan 8.210 nan 0.000 0.454 24 T N 6.703 121.264 114.554 0.012 0.000 2.867 24 T HA 0.443 4.802 4.350 0.014 0.000 0.282 24 T C -1.384 173.346 174.700 0.050 0.000 1.000 24 T CA -1.734 60.395 62.100 0.049 0.000 1.042 24 T CB 1.219 70.144 68.868 0.096 0.000 0.973 24 T HN 0.447 nan 8.240 nan 0.000 0.465 25 P HA 0.111 nan 4.420 nan 0.000 0.233 25 P C 0.635 177.981 177.300 0.077 0.000 1.167 25 P CA -0.054 63.092 63.100 0.076 0.000 0.770 25 P CB -0.081 31.675 31.700 0.093 0.000 0.837 26 L N 1.642 122.918 121.223 0.090 0.000 2.453 26 L HA 0.028 4.376 4.340 0.014 0.000 0.272 26 L C 0.943 177.867 176.870 0.090 0.000 1.182 26 L CA 0.472 55.373 54.840 0.101 0.000 0.858 26 L CB 0.265 42.404 42.059 0.135 0.000 1.120 26 L HN -0.047 nan 8.230 nan 0.000 0.474 27 E N 2.813 123.061 120.200 0.080 0.000 2.641 27 E HA 0.210 4.568 4.350 0.014 0.000 0.224 27 E C -0.493 176.145 176.600 0.063 0.000 0.951 27 E CA -0.484 55.956 56.400 0.066 0.000 1.102 27 E CB 0.442 30.171 29.700 0.049 0.000 1.091 27 E HN 0.404 nan 8.360 nan 0.000 0.507 28 K N 2.299 122.744 120.400 0.076 0.000 2.156 28 K HA 0.408 4.737 4.320 0.014 0.000 0.254 28 K C -2.595 174.062 176.600 0.094 0.000 0.950 28 K CA -2.346 53.979 56.287 0.064 0.000 0.849 28 K CB 1.569 34.102 32.500 0.055 0.000 1.100 28 K HN -0.123 nan 8.250 nan 0.000 0.434 29 P HA 0.061 nan 4.420 nan 0.000 0.267 29 P C -0.511 176.895 177.300 0.177 0.000 1.200 29 P CA 0.054 63.219 63.100 0.107 0.000 0.772 29 P CB 0.442 32.151 31.700 0.016 0.000 0.855 30 L N 2.784 124.157 121.223 0.249 0.000 2.275 30 L HA 0.247 4.595 4.340 0.014 0.000 0.288 30 L C 1.533 178.676 176.870 0.455 0.000 1.046 30 L CA 0.042 55.075 54.840 0.321 0.000 0.805 30 L CB 1.029 43.267 42.059 0.299 0.000 1.193 30 L HN 0.463 nan 8.230 nan 0.000 0.426 31 Q N 1.514 121.553 119.800 0.400 0.000 2.390 31 Q HA 0.186 4.535 4.340 0.014 0.000 0.216 31 Q C -0.263 175.843 176.000 0.176 0.000 0.916 31 Q CA 0.474 56.478 55.803 0.335 0.000 0.911 31 Q CB 0.803 29.696 28.738 0.258 0.000 1.035 31 Q HN 0.608 nan 8.270 nan 0.000 0.541 32 N N -0.309 118.528 118.700 0.229 0.000 2.229 32 N HA 0.424 5.172 4.740 0.014 0.000 0.298 32 N C -1.246 174.477 175.510 0.355 0.000 1.114 32 N CA -0.326 52.805 53.050 0.136 0.000 0.776 32 N CB 2.069 40.577 38.487 0.035 0.000 1.501 32 N HN 0.027 nan 8.380 nan 0.000 0.474 33 F N -1.859 118.210 119.950 0.198 0.000 2.719 33 F HA 0.666 5.201 4.527 0.014 0.000 0.309 33 F C -1.412 174.502 175.800 0.190 0.000 1.138 33 F CA -0.647 57.480 58.000 0.212 0.000 0.943 33 F CB 1.410 40.538 39.000 0.214 0.000 1.304 33 F HN 0.159 nan 8.300 nan 0.000 0.445 34 T N 3.112 117.951 114.554 0.475 0.000 2.886 34 T HA 0.668 5.027 4.350 0.014 0.000 0.292 34 T C -1.903 173.190 174.700 0.655 0.000 1.012 34 T CA -0.459 61.875 62.100 0.389 0.000 0.982 34 T CB 1.725 70.695 68.868 0.171 0.000 1.018 34 T HN 0.856 nan 8.240 nan 0.000 0.451 35 L N 2.969 124.480 121.223 0.480 0.000 2.376 35 L HA 0.762 5.110 4.340 0.014 0.000 0.275 35 L C -1.359 175.684 176.870 0.289 0.000 0.987 35 L CA -0.248 54.800 54.840 0.346 0.000 0.828 35 L CB 0.808 42.942 42.059 0.125 0.000 1.249 35 L HN 0.811 nan 8.230 nan 0.000 0.409 36 c N 5.055 123.875 118.600 0.367 0.000 2.507 36 c HA 0.919 5.497 4.570 0.014 0.000 0.319 36 c C -0.620 173.592 174.090 0.202 0.000 1.208 36 c CA -0.714 55.712 56.329 0.162 0.000 1.619 36 c CB 0.733 43.481 42.510 0.396 0.000 2.230 36 c HN 0.799 nan 8.230 nan 0.000 0.492 37 F N -0.449 119.437 119.950 -0.106 0.000 2.741 37 F HA 0.697 5.232 4.527 0.014 0.000 0.311 37 F C -0.920 174.832 175.800 -0.080 0.000 1.149 37 F CA -1.226 56.725 58.000 -0.082 0.000 0.930 37 F CB 0.939 39.901 39.000 -0.063 0.000 1.312 37 F HN 0.345 nan 8.300 nan 0.000 0.450 38 R N 1.227 121.888 120.500 0.269 0.000 2.460 38 R HA 0.888 5.237 4.340 0.014 0.000 0.303 38 R C -1.148 175.503 176.300 0.585 0.000 0.968 38 R CA -0.949 55.394 56.100 0.405 0.000 0.889 38 R CB 1.879 32.431 30.300 0.421 0.000 1.123 38 R HN 0.998 nan 8.270 nan 0.000 0.455 39 A N 2.472 125.614 122.820 0.537 0.000 2.435 39 A HA 0.549 4.877 4.320 0.014 0.000 0.304 39 A C -2.007 175.695 177.584 0.197 0.000 1.064 39 A CA -0.475 51.840 52.037 0.462 0.000 0.727 39 A CB 1.574 20.862 19.000 0.480 0.000 1.284 39 A HN 0.640 nan 8.150 nan 0.000 0.415 40 Y N 1.231 121.437 120.300 -0.155 0.000 2.317 40 Y HA 0.646 5.203 4.550 0.012 0.000 0.325 40 Y C -0.523 175.237 175.900 -0.233 0.000 1.066 40 Y CA -0.940 56.862 58.100 -0.497 0.000 1.203 40 Y CB 1.544 39.095 38.460 -1.514 0.000 1.127 40 Y HN 0.898 nan 8.280 nan 0.000 0.451 41 S N 3.414 119.041 115.700 -0.121 0.000 2.541 41 S HA 0.497 4.975 4.470 0.014 0.000 0.271 41 S C -0.942 173.522 174.600 -0.227 0.000 1.133 41 S CA -0.533 57.472 58.200 -0.324 0.000 0.876 41 S CB 1.062 64.025 63.200 -0.394 0.000 1.105 41 S HN 0.670 nan 8.310 nan 0.000 0.470 42 D N 2.943 123.173 120.400 -0.283 0.000 2.538 42 D HA 0.232 4.881 4.640 0.014 0.000 0.231 42 D C 0.096 176.478 176.300 0.136 0.000 1.229 42 D CA -0.283 53.623 54.000 -0.157 0.000 0.828 42 D CB -0.365 40.228 40.800 -0.344 0.000 1.035 42 D HN 0.404 nan 8.370 nan 0.000 0.495 43 L N 0.537 121.793 121.223 0.055 0.000 2.416 43 L HA 0.168 4.516 4.340 0.014 0.000 0.272 43 L C 1.188 178.203 176.870 0.242 0.000 1.161 43 L CA -0.089 54.807 54.840 0.093 0.000 0.845 43 L CB 1.183 43.198 42.059 -0.074 0.000 1.119 43 L HN -0.012 nan 8.230 nan 0.000 0.464 44 S N 0.802 116.549 115.700 0.078 0.000 2.497 44 S HA 0.065 4.544 4.470 0.014 0.000 0.221 44 S C 0.674 175.215 174.600 -0.098 0.000 1.037 44 S CA -0.180 57.925 58.200 -0.159 0.000 0.920 44 S CB 0.175 63.248 63.200 -0.212 0.000 0.800 44 S HN 0.660 nan 8.310 nan 0.000 0.505 45 R N 1.560 122.054 120.500 -0.009 0.000 2.738 45 R HA 0.632 4.980 4.340 0.014 0.000 0.275 45 R C 0.144 176.437 176.300 -0.011 0.000 1.121 45 R CA -0.205 55.888 56.100 -0.011 0.000 1.207 45 R CB 0.112 30.422 30.300 0.017 0.000 1.141 45 R HN 0.058 nan 8.270 nan 0.000 0.571 46 A N 0.919 123.690 122.820 -0.081 0.000 2.445 46 A HA 0.368 4.696 4.320 0.014 0.000 0.242 46 A C -0.863 176.611 177.584 -0.185 0.000 1.075 46 A CA -0.240 51.632 52.037 -0.274 0.000 0.777 46 A CB -0.250 18.635 19.000 -0.192 0.000 1.013 46 A HN 0.737 nan 8.150 nan 0.000 0.493 47 Y N -0.601 119.432 120.300 -0.444 0.000 2.581 47 Y HA 0.662 5.219 4.550 0.012 0.000 0.337 47 Y C -0.158 175.555 175.900 -0.311 0.000 1.108 47 Y CA -0.857 57.095 58.100 -0.246 0.000 1.033 47 Y CB 0.783 39.230 38.460 -0.022 0.000 1.318 47 Y HN 0.582 nan 8.280 nan 0.000 0.459 48 S N 1.817 117.642 115.700 0.208 0.000 2.523 48 S HA 0.347 4.826 4.470 0.014 0.000 0.275 48 S C 0.140 174.872 174.600 0.220 0.000 1.281 48 S CA -0.518 57.847 58.200 0.277 0.000 1.050 48 S CB 0.547 63.909 63.200 0.271 0.000 0.937 48 S HN 0.701 nan 8.310 nan 0.000 0.492 49 L N 4.007 125.347 121.223 0.195 0.000 2.253 49 L HA 0.528 4.876 4.340 0.014 0.000 0.205 49 L C 0.059 176.869 176.870 -0.098 0.000 1.078 49 L CA 1.092 55.937 54.840 0.009 0.000 0.805 49 L CB -0.583 41.626 42.059 0.250 0.000 0.963 49 L HN 0.795 nan 8.230 nan 0.000 0.459 50 F N -0.478 119.424 119.950 -0.081 0.000 2.689 50 F HA 0.400 4.935 4.527 0.014 0.000 0.332 50 F C -0.457 175.373 175.800 0.050 0.000 1.209 50 F CA -0.587 57.364 58.000 -0.080 0.000 1.028 50 F CB 1.495 40.448 39.000 -0.078 0.000 1.291 50 F HN -0.278 nan 8.300 nan 0.000 0.500 51 S N 6.060 121.552 115.700 -0.347 0.000 2.530 51 S HA 0.476 4.954 4.470 0.014 0.000 0.322 51 S C -1.943 172.513 174.600 -0.240 0.000 1.085 51 S CA -0.308 57.793 58.200 -0.166 0.000 1.096 51 S CB 0.528 63.673 63.200 -0.091 0.000 0.988 51 S HN 0.587 nan 8.310 nan 0.000 0.466 52 Y N 5.545 125.728 120.300 -0.194 0.000 2.363 52 Y HA 0.605 5.164 4.550 0.014 0.000 0.325 52 Y C -0.996 174.890 175.900 -0.023 0.000 0.984 52 Y CA -0.956 57.066 58.100 -0.131 0.000 1.248 52 Y CB 0.666 39.121 38.460 -0.009 0.000 1.116 52 Y HN 0.641 nan 8.280 nan 0.000 0.470 53 N N 2.474 121.193 118.700 0.032 0.000 2.319 53 N HA 0.577 5.326 4.740 0.014 0.000 0.305 53 N C -0.746 174.852 175.510 0.148 0.000 1.103 53 N CA -0.388 52.730 53.050 0.113 0.000 0.815 53 N CB 1.957 40.489 38.487 0.074 0.000 1.288 53 N HN 0.651 nan 8.380 nan 0.000 0.493 54 T N -1.795 112.888 114.554 0.216 0.000 2.926 54 T HA 0.357 4.715 4.350 0.014 0.000 0.289 54 T C -0.222 174.483 174.700 0.008 0.000 1.054 54 T CA -0.912 61.302 62.100 0.190 0.000 1.015 54 T CB 0.955 69.898 68.868 0.125 0.000 1.167 54 T HN 0.167 nan 8.240 nan 0.000 0.526 55 Q N 0.578 120.122 119.800 -0.427 0.000 2.264 55 Q HA 0.243 4.591 4.340 0.014 0.000 0.296 55 Q C 1.447 177.339 176.000 -0.181 0.000 1.103 55 Q CA 1.736 57.224 55.803 -0.526 0.000 0.967 55 Q CB 0.142 28.513 28.738 -0.611 0.000 1.090 55 Q HN 1.333 nan 8.270 nan 0.000 0.379 56 G N 4.055 112.796 108.800 -0.099 0.000 2.153 56 G HA2 -0.324 3.644 3.960 0.014 0.000 0.252 56 G HA3 -0.324 3.644 3.960 0.014 0.000 0.252 56 G C 0.151 175.053 174.900 0.004 0.000 0.994 56 G CA 0.385 45.463 45.100 -0.037 0.000 0.698 56 G HN 0.546 nan 8.290 nan 0.000 0.521 57 R N 0.155 120.671 120.500 0.028 0.000 2.521 57 R HA 0.367 4.716 4.340 0.014 0.000 0.295 57 R C -0.987 175.355 176.300 0.070 0.000 1.183 57 R CA -0.769 55.367 56.100 0.060 0.000 0.957 57 R CB 0.995 31.353 30.300 0.096 0.000 1.171 57 R HN 0.236 nan 8.270 nan 0.000 0.494 58 D N 1.537 121.960 120.400 0.039 0.000 2.341 58 D HA 0.053 4.701 4.640 0.014 0.000 0.245 58 D C -0.042 176.263 176.300 0.008 0.000 1.106 58 D CA 0.418 54.426 54.000 0.014 0.000 0.905 58 D CB 0.662 41.449 40.800 -0.021 0.000 1.202 58 D HN 0.416 nan 8.370 nan 0.000 0.426 59 N N 1.722 120.410 118.700 -0.021 0.000 2.727 59 N HA -0.233 4.516 4.740 0.014 0.000 0.249 59 N C 0.543 176.087 175.510 0.057 0.000 1.048 59 N CA 0.920 53.943 53.050 -0.045 0.000 0.714 59 N CB -1.077 37.288 38.487 -0.204 0.000 0.959 59 N HN 0.580 nan 8.380 nan 0.000 0.544 60 E N 0.105 120.379 120.200 0.123 0.000 2.077 60 E HA -0.019 4.340 4.350 0.014 0.000 0.193 60 E C 0.434 177.075 176.600 0.068 0.000 0.989 60 E CA 1.006 57.502 56.400 0.159 0.000 0.800 60 E CB 0.155 30.034 29.700 0.297 0.000 0.746 60 E HN 0.443 nan 8.360 nan 0.000 0.452 61 L N 0.225 121.495 121.223 0.078 0.000 2.596 61 L HA 0.498 4.846 4.340 0.014 0.000 0.265 61 L C -2.176 174.798 176.870 0.173 0.000 0.962 61 L CA -1.031 53.792 54.840 -0.029 0.000 0.891 61 L CB 1.541 43.310 42.059 -0.484 0.000 1.248 61 L HN 0.010 nan 8.230 nan 0.000 0.410 62 L N 5.822 127.194 121.223 0.248 0.000 2.438 62 L HA 0.797 5.145 4.340 0.014 0.000 0.270 62 L C -1.470 175.680 176.870 0.467 0.000 0.972 62 L CA -0.370 54.659 54.840 0.316 0.000 0.831 62 L CB 2.363 44.492 42.059 0.116 0.000 1.273 62 L HN 0.365 nan 8.230 nan 0.000 0.405 63 V N 5.477 125.698 119.914 0.510 0.000 2.347 63 V HA 0.414 4.542 4.120 0.014 0.000 0.280 63 V C -1.148 175.275 176.094 0.547 0.000 1.021 63 V CA -0.453 62.197 62.300 0.584 0.000 0.847 63 V CB 0.920 33.126 31.823 0.638 0.000 0.990 63 V HN 0.695 nan 8.190 nan 0.000 0.444 64 Y N 4.248 124.766 120.300 0.364 0.000 2.373 64 Y HA 0.528 5.088 4.550 0.016 0.000 0.336 64 Y C -0.092 175.837 175.900 0.048 0.000 0.979 64 Y CA -1.197 57.027 58.100 0.205 0.000 1.080 64 Y CB 1.843 40.467 38.460 0.272 0.000 1.190 64 Y HN 0.622 nan 8.280 nan 0.000 0.446 65 K N 5.284 125.356 120.400 -0.547 0.000 2.268 65 K HA 0.214 4.542 4.320 0.014 0.000 0.276 65 K C 0.487 176.589 176.600 -0.831 0.000 1.080 65 K CA -0.143 55.697 56.287 -0.746 0.000 0.910 65 K CB 0.703 32.590 32.500 -1.022 0.000 1.163 65 K HN 0.747 nan 8.250 nan 0.000 0.465 66 E N 4.137 124.054 120.200 -0.472 0.000 2.047 66 E HA -0.126 4.233 4.350 0.014 0.000 0.191 66 E C 0.255 176.678 176.600 -0.296 0.000 0.987 66 E CA 1.208 57.445 56.400 -0.272 0.000 0.799 66 E CB 0.032 29.688 29.700 -0.074 0.000 0.752 66 E HN 0.679 nan 8.360 nan 0.000 0.449 67 R N -1.256 119.044 120.500 -0.333 0.000 2.741 67 R HA 0.388 4.736 4.340 0.014 0.000 0.274 67 R C -0.761 175.341 176.300 -0.329 0.000 1.029 67 R CA -0.766 55.160 56.100 -0.289 0.000 0.880 67 R CB 0.784 30.963 30.300 -0.201 0.000 1.264 67 R HN -0.195 nan 8.270 nan 0.000 0.465 68 V N 1.330 121.069 119.914 -0.292 0.000 2.720 68 V HA 0.167 4.295 4.120 0.014 0.000 0.307 68 V C 1.558 177.536 176.094 -0.193 0.000 1.071 68 V CA 2.143 64.301 62.300 -0.237 0.000 1.199 68 V CB 0.566 32.239 31.823 -0.251 0.000 0.900 68 V HN 1.093 nan 8.190 nan 0.000 0.494 69 G N 3.680 112.387 108.800 -0.156 0.000 2.162 69 G HA2 -0.234 3.735 3.960 0.014 0.000 0.260 69 G HA3 -0.234 3.735 3.960 0.014 0.000 0.260 69 G C -0.024 174.799 174.900 -0.128 0.000 0.976 69 G CA 0.397 45.450 45.100 -0.080 0.000 0.655 69 G HN 0.740 nan 8.290 nan 0.000 0.533 70 E N -0.812 119.191 120.200 -0.328 0.000 2.260 70 E HA 0.575 4.934 4.350 0.014 0.000 0.266 70 E C -1.388 174.875 176.600 -0.562 0.000 0.887 70 E CA -0.729 55.489 56.400 -0.303 0.000 0.777 70 E CB 1.378 30.947 29.700 -0.218 0.000 1.205 70 E HN 0.246 nan 8.360 nan 0.000 0.414 71 Y N 0.556 120.638 120.300 -0.363 0.000 2.376 71 Y HA 0.412 4.969 4.550 0.011 0.000 0.340 71 Y C 0.015 175.676 175.900 -0.398 0.000 0.965 71 Y CA -0.647 57.136 58.100 -0.528 0.000 1.078 71 Y CB 2.298 40.085 38.460 -1.123 0.000 1.193 71 Y HN 0.277 nan 8.280 nan 0.000 0.452 72 S N 3.392 119.149 115.700 0.095 0.000 2.482 72 S HA 0.597 5.075 4.470 0.014 0.000 0.303 72 S C -1.500 173.424 174.600 0.540 0.000 1.091 72 S CA -0.613 57.743 58.200 0.260 0.000 1.057 72 S CB 1.294 64.622 63.200 0.213 0.000 1.031 72 S HN 0.512 nan 8.310 nan 0.000 0.485 73 L N 3.889 125.390 121.223 0.463 0.000 2.313 73 L HA 0.597 4.946 4.340 0.014 0.000 0.283 73 L C -1.880 175.051 176.870 0.101 0.000 1.013 73 L CA -0.350 54.703 54.840 0.355 0.000 0.816 73 L CB 0.568 42.742 42.059 0.191 0.000 1.236 73 L HN 0.585 nan 8.230 nan 0.000 0.419 74 Y N 5.839 126.213 120.300 0.123 0.000 2.328 74 Y HA 0.569 5.127 4.550 0.014 0.000 0.337 74 Y C -0.099 175.762 175.900 -0.066 0.000 1.008 74 Y CA -0.682 57.435 58.100 0.027 0.000 1.129 74 Y CB 1.292 39.765 38.460 0.022 0.000 1.185 74 Y HN 0.319 nan 8.280 nan 0.000 0.476 75 I N 2.584 123.112 120.570 -0.069 0.000 2.389 75 I HA 0.286 4.464 4.170 0.014 0.000 0.288 75 I C 0.827 176.751 176.117 -0.323 0.000 0.999 75 I CA -0.834 60.289 61.300 -0.295 0.000 1.129 75 I CB 1.112 38.672 38.000 -0.733 0.000 1.288 75 I HN 0.870 nan 8.210 nan 0.000 0.444 76 G N 6.286 114.932 108.800 -0.258 0.000 2.395 76 G HA2 -0.344 3.624 3.960 0.014 0.000 0.300 76 G HA3 -0.344 3.624 3.960 0.014 0.000 0.300 76 G C 1.007 175.758 174.900 -0.248 0.000 0.998 76 G CA 1.106 45.989 45.100 -0.362 0.000 1.046 76 G HN 0.872 nan 8.290 nan 0.000 0.513 77 R N -2.659 117.840 120.500 -0.001 0.000 3.590 77 R HA -0.187 4.162 4.340 0.014 0.000 0.463 77 R C 0.893 177.375 176.300 0.303 0.000 0.657 77 R CA 1.866 58.056 56.100 0.151 0.000 1.512 77 R CB -1.577 28.789 30.300 0.109 0.000 2.154 77 R HN 0.790 nan 8.270 nan 0.000 0.409 78 H N 1.047 120.100 119.070 -0.028 0.000 2.511 78 H HA 0.351 4.915 4.556 0.014 0.000 0.346 78 H C 0.230 175.473 175.328 -0.142 0.000 1.128 78 H CA -0.434 55.569 56.048 -0.074 0.000 1.342 78 H CB 1.118 30.804 29.762 -0.127 0.000 1.470 78 H HN 0.005 nan 8.280 nan 0.000 0.546 79 K N 2.100 122.413 120.400 -0.146 0.000 2.371 79 K HA 0.431 4.759 4.320 0.014 0.000 0.251 79 K C -1.308 175.165 176.600 -0.213 0.000 0.934 79 K CA -0.721 55.307 56.287 -0.431 0.000 0.798 79 K CB 1.933 33.857 32.500 -0.960 0.000 1.204 79 K HN 0.453 nan 8.250 nan 0.000 0.427 80 V N -0.848 118.980 119.914 -0.144 0.000 2.960 80 V HA 0.723 4.852 4.120 0.014 0.000 0.315 80 V C -0.811 175.299 176.094 0.028 0.000 1.087 80 V CA -0.539 61.748 62.300 -0.022 0.000 0.982 80 V CB 1.719 33.577 31.823 0.058 0.000 1.039 80 V HN 0.834 nan 8.190 nan 0.000 0.437 81 T N 2.022 116.601 114.554 0.040 0.000 2.921 81 T HA 0.668 5.027 4.350 0.014 0.000 0.297 81 T C -0.526 174.195 174.700 0.034 0.000 1.013 81 T CA -0.366 61.755 62.100 0.035 0.000 0.990 81 T CB 1.710 70.567 68.868 -0.019 0.000 1.023 81 T HN 0.900 nan 8.240 nan 0.000 0.447 82 S N 1.864 117.564 115.700 0.000 0.000 2.568 82 S HA 0.584 5.062 4.470 0.014 0.000 0.293 82 S C -0.765 173.804 174.600 -0.052 0.000 1.089 82 S CA -0.975 57.218 58.200 -0.010 0.000 0.945 82 S CB 1.592 64.827 63.200 0.059 0.000 1.077 82 S HN 0.504 nan 8.310 nan 0.000 0.485 83 K N 1.114 121.493 120.400 -0.034 0.000 2.156 83 K HA 0.787 5.116 4.320 0.014 0.000 0.254 83 K C -1.283 175.308 176.600 -0.014 0.000 0.950 83 K CA -0.738 55.532 56.287 -0.028 0.000 0.849 83 K CB 2.047 34.526 32.500 -0.034 0.000 1.100 83 K HN 0.308 nan 8.250 nan 0.000 0.434 84 V N 3.504 123.425 119.914 0.012 0.000 3.012 84 V HA 0.380 4.509 4.120 0.014 0.000 0.307 84 V C -1.253 174.857 176.094 0.026 0.000 1.166 84 V CA -0.910 61.401 62.300 0.017 0.000 0.974 84 V CB 1.953 33.797 31.823 0.036 0.000 1.040 84 V HN 0.641 nan 8.190 nan 0.000 0.428 85 I N 6.003 126.582 120.570 0.016 0.000 2.452 85 I HA 0.369 4.548 4.170 0.014 0.000 0.287 85 I C 0.269 176.415 176.117 0.048 0.000 1.079 85 I CA 0.578 61.892 61.300 0.024 0.000 1.387 85 I CB 0.461 38.470 38.000 0.015 0.000 1.404 85 I HN 0.781 nan 8.210 nan 0.000 0.522 86 E N 5.613 125.854 120.200 0.067 0.000 2.390 86 E HA 0.526 4.884 4.350 0.014 0.000 0.277 86 E C -1.493 175.174 176.600 0.111 0.000 0.939 86 E CA -1.270 55.188 56.400 0.097 0.000 0.769 86 E CB 1.569 31.354 29.700 0.142 0.000 1.251 86 E HN 0.287 nan 8.360 nan 0.000 0.450 87 K N 0.890 121.361 120.400 0.119 0.000 2.154 87 K HA 0.428 4.756 4.320 0.014 0.000 0.264 87 K C -1.167 175.559 176.600 0.209 0.000 1.008 87 K CA -0.474 55.893 56.287 0.133 0.000 0.937 87 K CB 0.708 33.262 32.500 0.089 0.000 1.002 87 K HN 0.432 nan 8.250 nan 0.000 0.469 88 F N 2.907 122.885 119.950 0.047 0.000 2.547 88 F HA 0.434 4.964 4.527 0.005 0.000 0.316 88 F C -2.333 173.495 175.800 0.046 0.000 1.121 88 F CA -2.132 55.899 58.000 0.051 0.000 0.911 88 F CB 1.048 40.067 39.000 0.032 0.000 1.179 88 F HN 0.409 nan 8.300 nan 0.000 0.443 89 P HA 0.793 nan 4.420 nan 0.000 0.282 89 P C -1.813 175.427 177.300 -0.099 0.000 1.259 89 P CA -0.629 62.068 63.100 -0.672 0.000 0.826 89 P CB 1.715 32.938 31.700 -0.796 0.000 1.064 90 A N 1.444 124.306 122.820 0.070 0.000 2.589 90 A HA 0.638 4.966 4.320 0.014 0.000 0.296 90 A C -3.046 174.562 177.584 0.040 0.000 1.062 90 A CA -1.307 50.766 52.037 0.060 0.000 0.686 90 A CB 0.673 19.708 19.000 0.059 0.000 1.282 90 A HN 0.362 nan 8.150 nan 0.000 0.404 91 P HA 0.369 nan 4.420 nan 0.000 0.269 91 P C -0.707 176.642 177.300 0.082 0.000 1.209 91 P CA -0.056 62.882 63.100 -0.270 0.000 0.776 91 P CB 0.929 32.439 31.700 -0.317 0.000 0.876 92 V N 2.519 122.554 119.914 0.201 0.000 2.888 92 V HA 0.332 4.461 4.120 0.014 0.000 0.309 92 V C -1.322 174.948 176.094 0.293 0.000 1.114 92 V CA -0.667 61.777 62.300 0.240 0.000 0.940 92 V CB 1.931 33.894 31.823 0.234 0.000 1.021 92 V HN 0.608 nan 8.190 nan 0.000 0.426 93 H N 6.370 125.541 119.070 0.169 0.000 2.488 93 H HA 0.583 5.147 4.556 0.013 0.000 0.322 93 H C -1.274 174.015 175.328 -0.066 0.000 1.078 93 H CA -0.385 55.734 56.048 0.119 0.000 1.260 93 H CB 1.512 31.459 29.762 0.307 0.000 1.425 93 H HN 0.597 nan 8.280 nan 0.000 0.471 94 I N 5.279 125.430 120.570 -0.698 0.000 2.436 94 I HA 0.191 4.369 4.170 0.014 0.000 0.289 94 I C -0.479 175.237 176.117 -0.667 0.000 1.010 94 I CA -0.486 60.433 61.300 -0.635 0.000 1.098 94 I CB 1.495 39.026 38.000 -0.781 0.000 1.266 94 I HN 0.460 nan 8.210 nan 0.000 0.434 95 c N 5.463 123.924 118.600 -0.231 0.000 2.456 95 c HA 0.765 5.343 4.570 0.014 0.000 0.325 95 c C -0.237 173.874 174.090 0.035 0.000 1.217 95 c CA -0.714 55.573 56.329 -0.071 0.000 1.687 95 c CB 1.852 44.361 42.510 -0.001 0.000 2.270 95 c HN 0.570 nan 8.230 nan 0.000 0.499 96 V N 3.843 123.748 119.914 -0.015 0.000 2.686 96 V HA 0.808 4.936 4.120 0.014 0.000 0.306 96 V C -0.333 175.689 176.094 -0.120 0.000 1.065 96 V CA 0.099 62.282 62.300 -0.195 0.000 0.894 96 V CB 2.256 33.764 31.823 -0.525 0.000 1.004 96 V HN 1.090 nan 8.190 nan 0.000 0.424 97 S N 5.315 120.897 115.700 -0.197 0.000 2.600 97 S HA 0.874 5.352 4.470 0.014 0.000 0.300 97 S C -1.350 173.030 174.600 -0.366 0.000 1.087 97 S CA -0.678 57.332 58.200 -0.316 0.000 0.965 97 S CB 2.031 65.135 63.200 -0.160 0.000 1.089 97 S HN 1.217 nan 8.310 nan 0.000 0.496 98 W N 1.100 121.911 121.300 -0.816 0.000 3.256 98 W HA 0.601 5.269 4.660 0.013 0.000 0.324 98 W C -1.716 174.590 176.519 -0.354 0.000 1.196 98 W CA -0.393 56.624 57.345 -0.546 0.000 1.206 98 W CB 1.414 30.548 29.460 -0.543 0.000 1.385 98 W HN 0.915 nan 8.180 nan 0.000 0.522 99 E N 3.513 123.043 120.200 -1.117 0.000 2.216 99 E HA 0.248 4.606 4.350 0.014 0.000 0.260 99 E C 0.155 175.931 176.600 -1.373 0.000 0.880 99 E CA -0.122 55.720 56.400 -0.930 0.000 0.765 99 E CB 2.327 31.733 29.700 -0.490 0.000 1.174 99 E HN 0.409 nan 8.360 nan 0.000 0.417 100 S N 2.506 117.451 115.700 -1.258 0.000 2.382 100 S HA -0.168 4.311 4.470 0.014 0.000 0.228 100 S C 1.788 176.120 174.600 -0.446 0.000 1.027 100 S CA 2.141 59.790 58.200 -0.919 0.000 0.991 100 S CB -0.093 62.823 63.200 -0.473 0.000 0.823 100 S HN 0.632 nan 8.310 nan 0.000 0.469 101 S N 1.010 116.509 115.700 -0.336 0.000 2.382 101 S HA -0.083 4.396 4.470 0.014 0.000 0.228 101 S C 1.967 176.466 174.600 -0.168 0.000 1.027 101 S CA 1.522 59.606 58.200 -0.192 0.000 0.991 101 S CB -0.658 62.460 63.200 -0.138 0.000 0.823 101 S HN 0.720 nan 8.310 nan 0.000 0.469 102 S N -0.444 115.126 115.700 -0.217 0.000 2.505 102 S HA 0.520 4.998 4.470 0.014 0.000 0.216 102 S C 1.698 176.215 174.600 -0.139 0.000 1.018 102 S CA 0.573 58.681 58.200 -0.153 0.000 0.911 102 S CB -0.168 62.947 63.200 -0.142 0.000 0.818 102 S HN 1.431 nan 8.310 nan 0.000 0.497 103 G N 1.606 110.265 108.800 -0.235 0.000 2.184 103 G HA2 -0.213 3.755 3.960 0.014 0.000 0.264 103 G HA3 -0.213 3.755 3.960 0.014 0.000 0.264 103 G C 0.075 174.951 174.900 -0.040 0.000 0.975 103 G CA 0.207 45.261 45.100 -0.076 0.000 0.642 103 G HN 0.513 nan 8.290 nan 0.000 0.536 104 I N 1.802 122.276 120.570 -0.161 0.000 2.598 104 I HA 0.435 4.614 4.170 0.014 0.000 0.284 104 I C 0.971 177.065 176.117 -0.037 0.000 1.140 104 I CA 0.342 61.597 61.300 -0.075 0.000 1.420 104 I CB 0.464 38.406 38.000 -0.098 0.000 1.387 104 I HN 0.420 nan 8.210 nan 0.000 0.553 105 A N 7.352 130.216 122.820 0.074 0.000 2.304 105 A HA 0.617 4.945 4.320 0.014 0.000 0.323 105 A C -0.179 177.381 177.584 -0.040 0.000 1.195 105 A CA -0.631 51.437 52.037 0.051 0.000 0.826 105 A CB 0.785 19.846 19.000 0.102 0.000 1.184 105 A HN 0.742 nan 8.150 nan 0.000 0.496 106 E N 1.569 121.710 120.200 -0.098 0.000 2.185 106 E HA 0.434 4.793 4.350 0.014 0.000 0.261 106 E C -1.679 174.848 176.600 -0.122 0.000 0.879 106 E CA -0.198 56.154 56.400 -0.080 0.000 0.756 106 E CB 1.728 31.461 29.700 0.055 0.000 1.152 106 E HN 0.552 nan 8.360 nan 0.000 0.416 107 F N 1.790 121.683 119.950 -0.095 0.000 2.394 107 F HA 0.381 4.918 4.527 0.017 0.000 0.340 107 F C -0.456 175.204 175.800 -0.233 0.000 1.105 107 F CA -0.272 57.676 58.000 -0.087 0.000 1.124 107 F CB 0.807 39.734 39.000 -0.122 0.000 1.145 107 F HN 0.391 nan 8.300 nan 0.000 0.505 108 W N 5.532 126.848 121.300 0.028 0.000 2.538 108 W HA 0.580 5.249 4.660 0.014 0.000 0.322 108 W C -1.316 175.123 176.519 -0.133 0.000 1.028 108 W CA -0.604 56.705 57.345 -0.060 0.000 1.228 108 W CB 1.132 30.549 29.460 -0.072 0.000 1.356 108 W HN 0.011 nan 8.180 nan 0.000 0.452 109 I N 4.769 125.337 120.570 -0.005 0.000 2.389 109 I HA 0.168 4.346 4.170 0.014 0.000 0.288 109 I C 0.177 176.217 176.117 -0.129 0.000 0.999 109 I CA -1.263 59.965 61.300 -0.119 0.000 1.129 109 I CB 1.096 38.982 38.000 -0.191 0.000 1.288 109 I HN 0.547 nan 8.210 nan 0.000 0.444 110 N N 5.085 123.674 118.700 -0.185 0.000 2.716 110 N HA -0.219 4.529 4.740 0.014 0.000 0.250 110 N C 1.144 176.048 175.510 -1.011 0.000 1.033 110 N CA 1.260 53.944 53.050 -0.610 0.000 0.727 110 N CB -1.052 37.296 38.487 -0.231 0.000 0.950 110 N HN 1.127 nan 8.380 nan 0.000 0.541 111 G N -2.378 106.065 108.800 -0.595 0.000 2.162 111 G HA2 -0.324 3.645 3.960 0.014 0.000 0.260 111 G HA3 -0.324 3.645 3.960 0.014 0.000 0.260 111 G C 0.129 175.108 174.900 0.131 0.000 0.976 111 G CA 0.783 45.746 45.100 -0.227 0.000 0.655 111 G HN 0.523 nan 8.290 nan 0.000 0.533 112 T N 3.427 118.011 114.554 0.049 0.000 2.749 112 T HA 0.565 4.923 4.350 0.014 0.000 0.287 112 T C -2.309 172.295 174.700 -0.159 0.000 0.970 112 T CA -0.932 61.166 62.100 -0.004 0.000 0.980 112 T CB 2.586 71.415 68.868 -0.066 0.000 0.924 112 T HN 0.148 nan 8.240 nan 0.000 0.456 113 P HA 0.245 nan 4.420 nan 0.000 0.276 113 P C -0.277 176.712 177.300 -0.518 0.000 1.235 113 P CA -0.381 62.080 63.100 -1.065 0.000 0.772 113 P CB 0.752 31.592 31.700 -1.434 0.000 0.871 114 L N 2.692 123.669 121.223 -0.409 0.000 2.479 114 L HA 0.311 4.660 4.340 0.014 0.000 0.249 114 L C 0.749 177.501 176.870 -0.197 0.000 1.178 114 L CA -1.332 53.383 54.840 -0.208 0.000 0.811 114 L CB 0.302 42.307 42.059 -0.090 0.000 1.187 114 L HN 0.107 nan 8.230 nan 0.000 0.480 115 V N 1.079 120.926 119.914 -0.111 0.000 2.599 115 V HA -0.035 4.094 4.120 0.014 0.000 0.300 115 V C 0.555 176.613 176.094 -0.060 0.000 1.034 115 V CA -0.095 62.154 62.300 -0.086 0.000 1.115 115 V CB 0.094 31.886 31.823 -0.051 0.000 0.934 115 V HN 0.592 nan 8.190 nan 0.000 0.485 116 K N 4.519 124.874 120.400 -0.073 0.000 2.382 116 K HA 0.254 4.582 4.320 0.014 0.000 0.275 116 K C -0.042 176.554 176.600 -0.006 0.000 1.009 116 K CA -0.121 56.139 56.287 -0.045 0.000 0.970 116 K CB 0.433 32.900 32.500 -0.056 0.000 0.934 116 K HN 0.517 nan 8.250 nan 0.000 0.479 117 K N 0.428 120.842 120.400 0.023 0.000 2.378 117 K HA 0.596 4.925 4.320 0.014 0.000 0.244 117 K C -0.345 176.286 176.600 0.053 0.000 1.039 117 K CA -0.984 55.326 56.287 0.039 0.000 0.863 117 K CB 2.129 34.668 32.500 0.064 0.000 1.326 117 K HN 0.775 nan 8.250 nan 0.000 0.460 118 G N 0.721 109.560 108.800 0.064 0.000 2.719 118 G HA2 0.697 4.665 3.960 0.014 0.000 0.298 118 G HA3 0.697 4.665 3.960 0.014 0.000 0.298 118 G C -1.333 173.640 174.900 0.120 0.000 1.411 118 G CA -0.714 44.442 45.100 0.092 0.000 0.991 118 G HN 0.517 nan 8.290 nan 0.000 0.509 119 L N -1.111 120.237 121.223 0.208 0.000 2.653 119 L HA 0.754 5.102 4.340 0.014 0.000 0.257 119 L C 0.241 177.296 176.870 0.309 0.000 0.969 119 L CA -1.352 53.610 54.840 0.203 0.000 0.869 119 L CB 1.903 44.041 42.059 0.132 0.000 1.439 119 L HN 0.624 nan 8.230 nan 0.000 0.414 120 R N 0.672 121.294 120.500 0.203 0.000 3.416 120 R HA -0.192 4.157 4.340 0.014 0.000 0.263 120 R C -0.069 176.430 176.300 0.332 0.000 1.053 120 R CA 1.058 57.255 56.100 0.163 0.000 0.705 120 R CB -1.317 28.941 30.300 -0.070 0.000 1.124 120 R HN 0.937 nan 8.270 nan 0.000 0.444 121 Q N 0.279 120.197 119.800 0.196 0.000 2.263 121 Q HA 0.162 4.510 4.340 0.014 0.000 0.289 121 Q C 1.342 177.369 176.000 0.045 0.000 1.061 121 Q CA 1.532 57.386 55.803 0.084 0.000 0.927 121 Q CB 0.352 29.107 28.738 0.029 0.000 1.154 121 Q HN 0.494 nan 8.270 nan 0.000 0.378 122 G N 2.938 111.706 108.800 -0.055 0.000 2.217 122 G HA2 -0.355 3.614 3.960 0.014 0.000 0.246 122 G HA3 -0.355 3.614 3.960 0.014 0.000 0.246 122 G C -0.350 174.322 174.900 -0.381 0.000 0.990 122 G CA 0.222 45.217 45.100 -0.175 0.000 0.627 122 G HN 0.716 nan 8.290 nan 0.000 0.522 123 Y N 0.821 120.975 120.300 -0.244 0.000 2.326 123 Y HA 0.567 5.125 4.550 0.014 0.000 0.333 123 Y C -0.089 175.621 175.900 -0.315 0.000 1.240 123 Y CA -0.617 57.352 58.100 -0.218 0.000 1.365 123 Y CB 0.350 38.822 38.460 0.020 0.000 1.289 123 Y HN 0.068 nan 8.280 nan 0.000 0.548 124 F N 4.946 124.601 119.950 -0.492 0.000 2.493 124 F HA 0.401 4.937 4.527 0.014 0.000 0.329 124 F C -0.259 175.208 175.800 -0.556 0.000 1.126 124 F CA -1.338 56.507 58.000 -0.259 0.000 0.937 124 F CB 1.023 39.931 39.000 -0.153 0.000 1.146 124 F HN 0.375 nan 8.300 nan 0.000 0.442 125 V N 2.202 122.166 119.914 0.082 0.000 2.637 125 V HA 0.270 4.398 4.120 0.014 0.000 0.296 125 V C 0.398 176.580 176.094 0.146 0.000 1.046 125 V CA -0.305 62.065 62.300 0.117 0.000 1.066 125 V CB 0.936 32.794 31.823 0.057 0.000 0.968 125 V HN 0.750 nan 8.190 nan 0.000 0.483 126 E N 3.498 123.804 120.200 0.177 0.000 2.390 126 E HA 0.467 4.826 4.350 0.014 0.000 0.261 126 E C 0.405 177.144 176.600 0.232 0.000 1.076 126 E CA 0.490 56.987 56.400 0.161 0.000 0.905 126 E CB 1.702 31.480 29.700 0.129 0.000 0.984 126 E HN 1.058 nan 8.360 nan 0.000 0.427 127 A N 1.957 124.865 122.820 0.148 0.000 2.257 127 A HA 0.191 4.519 4.320 0.014 0.000 0.290 127 A C 0.187 177.826 177.584 0.093 0.000 1.201 127 A CA -0.016 52.105 52.037 0.140 0.000 0.863 127 A CB 0.234 19.289 19.000 0.091 0.000 1.256 127 A HN 0.760 nan 8.150 nan 0.000 0.506 128 Q N -1.498 118.344 119.800 0.069 0.000 2.454 128 Q HA -0.122 4.227 4.340 0.014 0.000 0.341 128 Q C -2.295 173.756 176.000 0.085 0.000 1.437 128 Q CA 0.510 56.351 55.803 0.063 0.000 0.935 128 Q CB -1.148 27.627 28.738 0.062 0.000 1.164 128 Q HN 0.599 nan 8.270 nan 0.000 0.373 129 P HA 0.273 nan 4.420 nan 0.000 0.281 129 P C -0.903 176.242 177.300 -0.259 0.000 1.264 129 P CA -0.384 62.559 63.100 -0.262 0.000 0.824 129 P CB 1.037 32.085 31.700 -1.087 0.000 1.092 130 K N 1.811 121.999 120.400 -0.353 0.000 2.240 130 K HA 0.501 4.829 4.320 0.014 0.000 0.271 130 K C -0.180 176.208 176.600 -0.355 0.000 1.018 130 K CA -0.534 55.502 56.287 -0.419 0.000 0.874 130 K CB 0.899 33.037 32.500 -0.602 0.000 1.098 130 K HN 0.490 nan 8.250 nan 0.000 0.458 131 I N 3.244 123.637 120.570 -0.297 0.000 2.389 131 I HA 0.266 4.444 4.170 0.014 0.000 0.288 131 I C -0.120 175.853 176.117 -0.240 0.000 0.999 131 I CA -1.193 59.912 61.300 -0.324 0.000 1.129 131 I CB 1.830 39.660 38.000 -0.282 0.000 1.288 131 I HN 0.212 nan 8.210 nan 0.000 0.444 132 V N 5.290 125.038 119.914 -0.276 0.000 2.789 132 V HA 0.645 4.773 4.120 0.014 0.000 0.311 132 V C -1.275 174.675 176.094 -0.240 0.000 1.073 132 V CA -0.709 61.490 62.300 -0.168 0.000 0.921 132 V CB 2.071 33.845 31.823 -0.082 0.000 1.009 132 V HN 0.463 nan 8.190 nan 0.000 0.426 133 L N 4.330 125.464 121.223 -0.149 0.000 2.331 133 L HA 0.976 5.325 4.340 0.014 0.000 0.275 133 L C 1.207 177.889 176.870 -0.312 0.000 1.022 133 L CA 1.260 55.983 54.840 -0.195 0.000 0.812 133 L CB 1.220 43.286 42.059 0.013 0.000 1.257 133 L HN 1.276 nan 8.230 nan 0.000 0.435 134 G N 1.076 109.502 108.800 -0.625 0.000 2.241 134 G HA2 -0.167 3.802 3.960 0.014 0.000 0.244 134 G HA3 -0.167 3.802 3.960 0.014 0.000 0.244 134 G C 0.277 174.948 174.900 -0.381 0.000 0.998 134 G CA -0.162 44.464 45.100 -0.790 0.000 0.621 134 G HN 0.472 nan 8.290 nan 0.000 0.519 135 Q N -0.255 119.311 119.800 -0.389 0.000 2.456 135 Q HA 0.563 4.911 4.340 0.014 0.000 0.283 135 Q C -1.200 174.675 176.000 -0.209 0.000 1.084 135 Q CA -0.774 54.775 55.803 -0.424 0.000 0.801 135 Q CB 1.862 29.888 28.738 -1.186 0.000 1.434 135 Q HN 0.294 nan 8.270 nan 0.000 0.419 136 E N 1.606 121.794 120.200 -0.020 0.000 2.197 136 E HA 0.221 4.579 4.350 0.014 0.000 0.281 136 E C -1.000 175.715 176.600 0.193 0.000 0.995 136 E CA -0.304 56.143 56.400 0.078 0.000 0.808 136 E CB 1.091 30.862 29.700 0.118 0.000 1.093 136 E HN 0.418 nan 8.360 nan 0.000 0.394 137 Q N 2.453 122.334 119.800 0.136 0.000 2.261 137 Q HA 0.178 4.526 4.340 0.014 0.000 0.252 137 Q C -0.348 175.657 176.000 0.008 0.000 0.915 137 Q CA -0.272 55.599 55.803 0.113 0.000 0.915 137 Q CB 1.085 29.852 28.738 0.047 0.000 1.204 137 Q HN 0.368 nan 8.270 nan 0.000 0.421 138 D N -0.063 120.315 120.400 -0.037 0.000 2.469 138 D HA 0.060 4.708 4.640 0.014 0.000 0.213 138 D C 0.050 176.318 176.300 -0.054 0.000 1.135 138 D CA 0.396 54.366 54.000 -0.051 0.000 0.834 138 D CB 0.761 41.531 40.800 -0.051 0.000 1.009 138 D HN 0.473 nan 8.370 nan 0.000 0.507 139 S N -0.978 114.675 115.700 -0.078 0.000 2.811 139 S HA 0.322 4.800 4.470 0.014 0.000 0.311 139 S C -0.576 174.027 174.600 0.006 0.000 1.152 139 S CA -0.767 57.407 58.200 -0.043 0.000 0.864 139 S CB 1.213 64.362 63.200 -0.086 0.000 1.226 139 S HN -0.027 nan 8.310 nan 0.000 0.541 140 Y N 1.577 121.820 120.300 -0.095 0.000 2.517 140 Y HA 0.438 4.997 4.550 0.014 0.000 0.341 140 Y C 1.380 177.217 175.900 -0.105 0.000 1.247 140 Y CA 0.504 58.553 58.100 -0.086 0.000 1.774 140 Y CB -0.812 37.608 38.460 -0.066 0.000 1.641 140 Y HN 1.227 nan 8.280 nan 0.000 0.457 141 G N 1.901 110.525 108.800 -0.293 0.000 2.201 141 G HA2 -0.140 3.829 3.960 0.014 0.000 0.212 141 G HA3 -0.140 3.829 3.960 0.014 0.000 0.212 141 G C 0.408 175.102 174.900 -0.344 0.000 0.994 141 G CA -0.159 44.757 45.100 -0.307 0.000 0.644 141 G HN 1.185 nan 8.290 nan 0.000 0.508 142 G N -1.251 107.252 108.800 -0.496 0.000 2.933 142 G HA2 0.564 4.532 3.960 0.014 0.000 0.203 142 G HA3 0.564 4.532 3.960 0.014 0.000 0.203 142 G C -0.079 174.296 174.900 -0.875 0.000 1.170 142 G CA 0.416 44.884 45.100 -1.054 0.000 0.880 142 G HN 0.845 nan 8.290 nan 0.000 0.573 143 K N 0.335 120.339 120.400 -0.660 0.000 3.689 143 K HA -0.145 4.184 4.320 0.014 0.000 0.276 143 K C -0.661 175.807 176.600 -0.220 0.000 0.932 143 K CA 0.477 56.559 56.287 -0.342 0.000 0.758 143 K CB -1.224 31.166 32.500 -0.183 0.000 1.500 143 K HN 0.201 nan 8.250 nan 0.000 0.448 144 F N 0.539 120.443 119.950 -0.076 0.000 2.403 144 F HA 0.265 4.801 4.527 0.015 0.000 0.320 144 F C 1.181 176.962 175.800 -0.032 0.000 1.176 144 F CA -0.836 57.122 58.000 -0.070 0.000 1.206 144 F CB 0.443 39.388 39.000 -0.092 0.000 1.235 144 F HN 0.093 nan 8.300 nan 0.000 0.565 145 D N 0.338 120.863 120.400 0.207 0.000 2.686 145 D HA 0.194 4.843 4.640 0.014 0.000 0.249 145 D C 0.857 177.214 176.300 0.096 0.000 1.260 145 D CA -0.521 53.549 54.000 0.117 0.000 0.910 145 D CB 1.188 42.043 40.800 0.091 0.000 1.323 145 D HN 0.543 nan 8.370 nan 0.000 0.561 146 R N 2.048 122.595 120.500 0.078 0.000 2.103 146 R HA -0.181 4.168 4.340 0.014 0.000 0.242 146 R C 1.524 177.854 176.300 0.050 0.000 1.142 146 R CA 2.255 58.389 56.100 0.056 0.000 0.960 146 R CB -0.083 30.246 30.300 0.048 0.000 0.858 146 R HN 0.422 nan 8.270 nan 0.000 0.439 147 S N -0.686 115.050 115.700 0.059 0.000 2.603 147 S HA -0.067 4.411 4.470 0.014 0.000 0.229 147 S C 1.123 175.780 174.600 0.094 0.000 0.972 147 S CA 0.654 58.892 58.200 0.063 0.000 0.935 147 S CB 0.207 63.441 63.200 0.058 0.000 0.769 147 S HN 0.530 nan 8.310 nan 0.000 0.536 148 Q N 1.337 121.205 119.800 0.112 0.000 2.164 148 Q HA 0.219 4.568 4.340 0.014 0.000 0.226 148 Q C 0.013 176.094 176.000 0.135 0.000 0.813 148 Q CA -0.088 55.816 55.803 0.169 0.000 0.978 148 Q CB 1.007 29.890 28.738 0.243 0.000 1.149 148 Q HN 0.678 nan 8.270 nan 0.000 0.489 149 S N 0.327 116.064 115.700 0.061 0.000 2.568 149 S HA 0.159 4.638 4.470 0.014 0.000 0.282 149 S C -0.328 174.259 174.600 -0.020 0.000 1.338 149 S CA -0.584 57.611 58.200 -0.008 0.000 1.045 149 S CB 0.484 63.662 63.200 -0.037 0.000 0.873 149 S HN 0.240 nan 8.310 nan 0.000 0.516 150 F N 3.091 122.885 119.950 -0.260 0.000 2.411 150 F HA 0.572 5.107 4.527 0.013 0.000 0.350 150 F C -0.709 174.873 175.800 -0.362 0.000 1.114 150 F CA -0.835 56.926 58.000 -0.399 0.000 1.135 150 F CB 0.748 39.459 39.000 -0.482 0.000 1.120 150 F HN 0.452 nan 8.300 nan 0.000 0.495 151 V N 6.593 125.847 119.914 -1.100 0.000 2.409 151 V HA 0.908 5.036 4.120 0.014 0.000 0.291 151 V C 0.216 175.629 176.094 -1.135 0.000 1.020 151 V CA 0.132 61.969 62.300 -0.771 0.000 0.848 151 V CB 0.517 32.086 31.823 -0.423 0.000 0.990 151 V HN 1.223 nan 8.190 nan 0.000 0.430 152 G N 4.809 113.207 108.800 -0.671 0.000 2.260 152 G HA2 0.095 4.064 3.960 0.014 0.000 0.250 152 G HA3 0.095 4.064 3.960 0.014 0.000 0.250 152 G C -1.282 173.719 174.900 0.169 0.000 1.340 152 G CA -0.707 44.136 45.100 -0.429 0.000 1.056 152 G HN 0.590 nan 8.290 nan 0.000 0.471 153 E N -0.403 120.020 120.200 0.372 0.000 2.222 153 E HA 0.674 5.032 4.350 0.014 0.000 0.267 153 E C -0.935 176.110 176.600 0.743 0.000 0.884 153 E CA -0.618 56.143 56.400 0.601 0.000 0.764 153 E CB 2.639 32.692 29.700 0.590 0.000 1.169 153 E HN 0.452 nan 8.360 nan 0.000 0.413 154 I N 1.680 122.656 120.570 0.677 0.000 2.498 154 I HA 0.580 4.759 4.170 0.014 0.000 0.290 154 I C 0.124 176.378 176.117 0.228 0.000 1.032 154 I CA -0.574 60.989 61.300 0.438 0.000 1.073 154 I CB 2.142 40.297 38.000 0.257 0.000 1.251 154 I HN 0.616 nan 8.210 nan 0.000 0.426 155 G N 2.148 110.919 108.800 -0.047 0.000 2.766 155 G HA2 0.423 4.391 3.960 0.014 0.000 0.288 155 G HA3 0.423 4.391 3.960 0.014 0.000 0.288 155 G C -0.993 173.279 174.900 -1.046 0.000 1.408 155 G CA -0.448 44.220 45.100 -0.721 0.000 0.852 155 G HN 0.564 nan 8.290 nan 0.000 0.487 156 D N -0.797 118.575 120.400 -1.713 0.000 2.686 156 D HA -0.143 4.506 4.640 0.014 0.000 0.235 156 D C 0.164 176.251 176.300 -0.356 0.000 1.160 156 D CA 0.536 54.076 54.000 -0.767 0.000 0.645 156 D CB -0.510 40.240 40.800 -0.083 0.000 1.039 156 D HN 0.264 nan 8.370 nan 0.000 0.423 157 L N 1.002 121.801 121.223 -0.706 0.000 2.281 157 L HA 0.372 4.720 4.340 0.014 0.000 0.285 157 L C -0.817 175.883 176.870 -0.284 0.000 1.074 157 L CA -0.263 54.482 54.840 -0.158 0.000 0.817 157 L CB -0.062 41.981 42.059 -0.027 0.000 1.168 157 L HN -0.003 nan 8.230 nan 0.000 0.434 158 Y N 5.258 125.542 120.300 -0.027 0.000 2.477 158 Y HA 0.624 5.182 4.550 0.014 0.000 0.347 158 Y C 0.008 175.630 175.900 -0.464 0.000 0.981 158 Y CA -0.710 57.174 58.100 -0.361 0.000 1.033 158 Y CB 2.102 40.149 38.460 -0.688 0.000 1.245 158 Y HN 0.603 nan 8.280 nan 0.000 0.455 159 M N 3.563 122.918 119.600 -0.408 0.000 2.267 159 M HA 0.438 4.927 4.480 0.014 0.000 0.289 159 M C -2.216 174.010 176.300 -0.125 0.000 1.043 159 M CA -0.285 54.946 55.300 -0.115 0.000 0.928 159 M CB 1.800 34.408 32.600 0.014 0.000 1.613 159 M HN 0.708 nan 8.290 nan 0.000 0.450 160 W N 2.916 124.341 121.300 0.209 0.000 2.706 160 W HA 0.294 4.962 4.660 0.013 0.000 0.346 160 W C 0.165 176.806 176.519 0.204 0.000 1.071 160 W CA -0.482 56.970 57.345 0.179 0.000 1.206 160 W CB 1.422 30.959 29.460 0.129 0.000 1.413 160 W HN 0.665 nan 8.180 nan 0.000 0.542 161 D N 0.227 120.865 120.400 0.395 0.000 2.519 161 D HA 0.024 4.673 4.640 0.014 0.000 0.238 161 D C 0.085 176.538 176.300 0.255 0.000 1.192 161 D CA 0.138 54.324 54.000 0.311 0.000 0.835 161 D CB -0.081 40.859 40.800 0.235 0.000 0.975 161 D HN 0.186 nan 8.370 nan 0.000 0.490 162 S N -1.917 113.933 115.700 0.250 0.000 2.638 162 S HA 0.490 4.969 4.470 0.014 0.000 0.274 162 S C -0.709 173.920 174.600 0.048 0.000 1.157 162 S CA -0.962 57.309 58.200 0.118 0.000 0.826 162 S CB 1.590 64.833 63.200 0.072 0.000 1.139 162 S HN -0.087 nan 8.310 nan 0.000 0.474 163 V N 2.171 122.059 119.914 -0.042 0.000 2.389 163 V HA 0.300 4.428 4.120 0.014 0.000 0.264 163 V C -0.321 175.681 176.094 -0.154 0.000 1.049 163 V CA -0.457 61.779 62.300 -0.107 0.000 0.932 163 V CB 0.291 32.039 31.823 -0.124 0.000 1.011 163 V HN 0.715 nan 8.190 nan 0.000 0.475 164 L N 10.005 131.083 121.223 -0.241 0.000 2.410 164 L HA 0.361 4.710 4.340 0.014 0.000 0.273 164 L C -1.591 175.094 176.870 -0.307 0.000 1.152 164 L CA -1.063 53.555 54.840 -0.369 0.000 0.855 164 L CB 0.558 42.251 42.059 -0.610 0.000 1.129 164 L HN 0.457 nan 8.230 nan 0.000 0.463 165 P HA 0.163 nan 4.420 nan 0.000 0.272 165 P C -2.293 174.810 177.300 -0.328 0.000 1.230 165 P CA -1.378 61.590 63.100 -0.219 0.000 0.788 165 P CB 0.096 31.696 31.700 -0.166 0.000 0.949 166 P HA -0.240 nan 4.420 nan 0.000 0.216 166 P C 1.608 178.668 177.300 -0.398 0.000 1.154 166 P CA 1.833 64.659 63.100 -0.458 0.000 0.865 166 P CB -0.187 31.447 31.700 -0.111 0.000 0.789 167 E N -0.727 119.328 120.200 -0.243 0.000 2.118 167 E HA -0.217 4.141 4.350 0.014 0.000 0.195 167 E C 1.358 177.819 176.600 -0.231 0.000 0.992 167 E CA 1.373 57.658 56.400 -0.191 0.000 0.804 167 E CB -1.268 28.353 29.700 -0.131 0.000 0.741 167 E HN 0.266 nan 8.360 nan 0.000 0.458 168 N N 0.870 119.394 118.700 -0.293 0.000 2.354 168 N HA -0.008 4.741 4.740 0.014 0.000 0.179 168 N C 1.918 177.189 175.510 -0.398 0.000 1.021 168 N CA 0.613 53.461 53.050 -0.337 0.000 0.887 168 N CB -0.079 38.160 38.487 -0.413 0.000 0.974 168 N HN 0.222 nan 8.380 nan 0.000 0.437 169 I N 1.066 121.342 120.570 -0.490 0.000 2.163 169 I HA -0.165 4.013 4.170 0.014 0.000 0.240 169 I C 2.127 178.070 176.117 -0.290 0.000 1.081 169 I CA 0.838 61.831 61.300 -0.512 0.000 1.353 169 I CB -0.909 36.482 38.000 -1.015 0.000 1.054 169 I HN 0.107 nan 8.210 nan 0.000 0.407 170 L N 0.100 121.161 121.223 -0.270 0.000 2.046 170 L HA -0.199 4.149 4.340 0.014 0.000 0.208 170 L C 2.693 179.522 176.870 -0.069 0.000 1.077 170 L CA 1.248 56.038 54.840 -0.083 0.000 0.747 170 L CB -0.775 41.246 42.059 -0.063 0.000 0.896 170 L HN 0.215 nan 8.230 nan 0.000 0.432 171 S N 0.076 115.699 115.700 -0.129 0.000 2.370 171 S HA -0.194 4.285 4.470 0.014 0.000 0.226 171 S C 2.187 176.708 174.600 -0.132 0.000 1.033 171 S CA 1.361 59.486 58.200 -0.125 0.000 1.011 171 S CB -0.232 62.890 63.200 -0.129 0.000 0.852 171 S HN 0.519 nan 8.310 nan 0.000 0.457 172 A N 0.509 123.257 122.820 -0.121 0.000 1.902 172 A HA -0.128 4.201 4.320 0.014 0.000 0.217 172 A C 1.971 179.421 177.584 -0.223 0.000 1.181 172 A CA 1.686 53.683 52.037 -0.067 0.000 0.623 172 A CB -0.991 18.079 19.000 0.116 0.000 0.818 172 A HN 0.598 nan 8.150 nan 0.000 0.443 173 Y N 0.812 120.803 120.300 -0.516 0.000 2.165 173 Y HA -0.211 4.347 4.550 0.013 0.000 0.286 173 Y C 2.189 177.834 175.900 -0.425 0.000 1.155 173 Y CA 2.223 59.814 58.100 -0.848 0.000 1.164 173 Y CB -0.538 37.652 38.460 -0.451 0.000 0.978 173 Y HN 0.462 nan 8.280 nan 0.000 0.513 174 Q N -0.584 118.955 119.800 -0.435 0.000 2.472 174 Q HA 0.156 4.505 4.340 0.014 0.000 0.208 174 Q C 1.322 177.153 176.000 -0.282 0.000 0.958 174 Q CA 0.665 56.217 55.803 -0.418 0.000 0.932 174 Q CB 0.118 28.710 28.738 -0.244 0.000 1.007 174 Q HN 0.715 nan 8.270 nan 0.000 0.508 175 G N 1.142 109.804 108.800 -0.230 0.000 2.144 175 G HA2 -0.224 3.745 3.960 0.014 0.000 0.218 175 G HA3 -0.224 3.745 3.960 0.014 0.000 0.218 175 G C 0.363 175.206 174.900 -0.095 0.000 0.988 175 G CA 0.314 45.329 45.100 -0.142 0.000 0.659 175 G HN 0.348 nan 8.290 nan 0.000 0.522 176 T N -0.316 114.174 114.554 -0.106 0.000 3.444 176 T HA 0.617 4.975 4.350 0.014 0.000 0.265 176 T C -2.051 172.591 174.700 -0.097 0.000 1.537 176 T CA -1.229 60.822 62.100 -0.081 0.000 1.530 176 T CB 2.132 70.960 68.868 -0.066 0.000 0.958 176 T HN 0.273 nan 8.240 nan 0.000 0.684 177 P HA 0.302 nan 4.420 nan 0.000 0.271 177 P C -0.092 177.171 177.300 -0.062 0.000 1.218 177 P CA -0.641 62.358 63.100 -0.169 0.000 0.780 177 P CB 0.929 32.287 31.700 -0.569 0.000 0.901 178 L N 5.331 126.606 121.223 0.088 0.000 2.456 178 L HA 0.189 4.538 4.340 0.014 0.000 0.272 178 L C -1.799 175.273 176.870 0.337 0.000 1.189 178 L CA -0.994 53.958 54.840 0.186 0.000 0.846 178 L CB -1.049 41.106 42.059 0.161 0.000 1.111 178 L HN 0.317 nan 8.230 nan 0.000 0.475 179 P HA 0.109 nan 4.420 nan 0.000 0.265 179 P C -1.222 176.221 177.300 0.238 0.000 1.187 179 P CA 0.064 63.296 63.100 0.220 0.000 0.766 179 P CB 0.600 32.399 31.700 0.164 0.000 0.820 180 A N 2.808 125.641 122.820 0.023 0.000 2.355 180 A HA 0.402 4.731 4.320 0.014 0.000 0.317 180 A C 0.783 178.307 177.584 -0.099 0.000 1.094 180 A CA -0.522 51.297 52.037 -0.363 0.000 0.764 180 A CB 0.675 19.043 19.000 -1.053 0.000 1.230 180 A HN 0.591 nan 8.150 nan 0.000 0.448 181 N N 2.124 120.822 118.700 -0.003 0.000 2.353 181 N HA 0.020 4.769 4.740 0.014 0.000 0.185 181 N C 0.730 176.285 175.510 0.074 0.000 1.098 181 N CA 0.810 53.903 53.050 0.072 0.000 0.872 181 N CB -0.230 38.331 38.487 0.123 0.000 0.970 181 N HN 0.607 nan 8.380 nan 0.000 0.467 182 I N -0.919 119.685 120.570 0.056 0.000 2.685 182 I HA 0.124 4.303 4.170 0.014 0.000 0.251 182 I C -0.234 175.926 176.117 0.070 0.000 1.102 182 I CA 0.410 61.766 61.300 0.092 0.000 1.442 182 I CB 0.187 38.271 38.000 0.139 0.000 1.194 182 I HN -0.020 nan 8.210 nan 0.000 0.448 183 L N 0.730 121.962 121.223 0.015 0.000 2.436 183 L HA 0.483 4.831 4.340 0.014 0.000 0.268 183 L C -1.275 175.550 176.870 -0.075 0.000 0.974 183 L CA -0.310 54.542 54.840 0.019 0.000 0.826 183 L CB 1.653 43.769 42.059 0.095 0.000 1.291 183 L HN -0.014 nan 8.230 nan 0.000 0.406 184 D N 1.821 122.187 120.400 -0.057 0.000 2.788 184 D HA 0.070 4.719 4.640 0.014 0.000 0.247 184 D C 0.400 176.610 176.300 -0.150 0.000 1.236 184 D CA -0.387 53.545 54.000 -0.114 0.000 0.898 184 D CB 1.473 42.295 40.800 0.036 0.000 1.401 184 D HN 0.624 nan 8.370 nan 0.000 0.549 185 W N 3.320 124.187 121.300 -0.722 0.000 2.350 185 W HA -0.163 4.507 4.660 0.016 0.000 0.289 185 W C 0.996 177.383 176.519 -0.219 0.000 1.215 185 W CA 0.882 57.922 57.345 -0.509 0.000 1.236 185 W CB 0.500 29.540 29.460 -0.700 0.000 1.130 185 W HN 0.581 nan 8.180 nan 0.000 0.541 186 Q N -0.764 119.032 119.800 -0.006 0.000 2.403 186 Q HA 0.125 4.474 4.340 0.014 0.000 0.203 186 Q C 0.481 176.480 176.000 -0.002 0.000 0.932 186 Q CA 0.489 56.304 55.803 0.021 0.000 0.945 186 Q CB 0.452 29.282 28.738 0.152 0.000 1.045 186 Q HN 0.093 nan 8.270 nan 0.000 0.511 187 A N 0.956 123.773 122.820 -0.006 0.000 3.474 187 A HA 0.323 4.652 4.320 0.014 0.000 0.251 187 A C -1.280 176.327 177.584 0.038 0.000 1.062 187 A CA -0.515 51.549 52.037 0.045 0.000 0.945 187 A CB 0.209 19.264 19.000 0.092 0.000 1.296 187 A HN 0.172 nan 8.150 nan 0.000 0.592 188 L N 1.105 122.315 121.223 -0.022 0.000 2.264 188 L HA 0.495 4.843 4.340 0.014 0.000 0.289 188 L C -0.174 176.698 176.870 0.003 0.000 1.044 188 L CA -0.238 54.600 54.840 -0.004 0.000 0.807 188 L CB 0.984 43.002 42.059 -0.067 0.000 1.192 188 L HN 0.465 nan 8.230 nan 0.000 0.425 189 N N 4.527 123.113 118.700 -0.191 0.000 2.406 189 N HA 0.288 5.036 4.740 0.014 0.000 0.251 189 N C -1.486 173.978 175.510 -0.076 0.000 1.069 189 N CA -0.029 52.799 53.050 -0.369 0.000 0.947 189 N CB 0.147 38.229 38.487 -0.676 0.000 1.111 189 N HN 0.489 nan 8.380 nan 0.000 0.497 190 Y N -0.057 120.177 120.300 -0.111 0.000 2.588 190 Y HA 0.626 5.185 4.550 0.015 0.000 0.343 190 Y C -1.280 174.580 175.900 -0.066 0.000 1.065 190 Y CA -1.262 56.807 58.100 -0.051 0.000 1.038 190 Y CB 1.016 39.508 38.460 0.055 0.000 1.297 190 Y HN 0.311 nan 8.280 nan 0.000 0.467 191 E N 3.066 123.301 120.200 0.059 0.000 2.218 191 E HA 0.500 4.858 4.350 0.014 0.000 0.263 191 E C -1.363 175.228 176.600 -0.016 0.000 0.879 191 E CA -0.740 55.647 56.400 -0.022 0.000 0.762 191 E CB 2.596 32.257 29.700 -0.065 0.000 1.166 191 E HN 0.628 nan 8.360 nan 0.000 0.415 192 I N 3.222 123.789 120.570 -0.004 0.000 2.416 192 I HA 0.169 4.347 4.170 0.014 0.000 0.288 192 I C 0.124 176.134 176.117 -0.178 0.000 1.051 192 I CA -0.354 60.866 61.300 -0.133 0.000 1.375 192 I CB 0.380 38.336 38.000 -0.074 0.000 1.407 192 I HN 0.302 nan 8.210 nan 0.000 0.516 193 R N 5.124 125.430 120.500 -0.323 0.000 2.439 193 R HA 0.563 4.912 4.340 0.014 0.000 0.310 193 R C 0.272 176.454 176.300 -0.197 0.000 0.955 193 R CA -0.175 55.731 56.100 -0.324 0.000 0.853 193 R CB 1.467 31.376 30.300 -0.651 0.000 1.171 193 R HN 0.929 nan 8.270 nan 0.000 0.449 194 G N 2.397 111.164 108.800 -0.055 0.000 2.525 194 G HA2 -0.363 3.606 3.960 0.014 0.000 0.248 194 G HA3 -0.363 3.606 3.960 0.014 0.000 0.248 194 G C -1.037 173.920 174.900 0.095 0.000 1.238 194 G CA -0.140 44.983 45.100 0.038 0.000 0.926 194 G HN 0.538 nan 8.290 nan 0.000 0.574 195 Y N 1.681 121.964 120.300 -0.029 0.000 2.636 195 Y HA 0.553 5.112 4.550 0.014 0.000 0.341 195 Y C 0.301 176.159 175.900 -0.071 0.000 1.169 195 Y CA -0.928 57.152 58.100 -0.034 0.000 1.498 195 Y CB -0.059 38.397 38.460 -0.007 0.000 1.362 195 Y HN 0.578 nan 8.280 nan 0.000 0.494 196 V N 6.908 126.717 119.914 -0.176 0.000 2.577 196 V HA 0.440 4.569 4.120 0.014 0.000 0.303 196 V C -0.556 175.376 176.094 -0.271 0.000 1.042 196 V CA -0.973 61.074 62.300 -0.421 0.000 0.872 196 V CB 2.030 33.495 31.823 -0.596 0.000 0.998 196 V HN 0.290 nan 8.190 nan 0.000 0.423 197 I N 4.920 125.323 120.570 -0.278 0.000 2.433 197 I HA 0.504 4.682 4.170 0.014 0.000 0.292 197 I C -0.109 175.997 176.117 -0.019 0.000 1.001 197 I CA -0.780 60.458 61.300 -0.104 0.000 1.119 197 I CB 2.021 39.959 38.000 -0.103 0.000 1.289 197 I HN 0.492 nan 8.210 nan 0.000 0.438 198 I N 6.412 127.005 120.570 0.038 0.000 2.352 198 I HA 0.219 4.398 4.170 0.014 0.000 0.290 198 I C 0.388 176.518 176.117 0.022 0.000 1.036 198 I CA -0.097 61.224 61.300 0.034 0.000 1.336 198 I CB 0.349 38.351 38.000 0.003 0.000 1.407 198 I HN 0.323 nan 8.210 nan 0.000 0.497 199 K N 6.837 127.257 120.400 0.034 0.000 2.443 199 K HA 0.545 4.874 4.320 0.014 0.000 0.251 199 K C -2.622 174.000 176.600 0.037 0.000 0.972 199 K CA -2.150 54.163 56.287 0.043 0.000 0.833 199 K CB 1.892 34.435 32.500 0.071 0.000 1.317 199 K HN 0.055 nan 8.250 nan 0.000 0.441 200 P HA -0.022 nan 4.420 nan 0.000 0.265 200 P C -0.431 176.863 177.300 -0.011 0.000 1.187 200 P CA -0.362 62.741 63.100 0.005 0.000 0.766 200 P CB 0.330 32.034 31.700 0.007 0.000 0.820 201 L N 5.196 126.367 121.223 -0.088 0.000 2.313 201 L HA 0.172 4.520 4.340 0.014 0.000 0.282 201 L C 0.674 177.395 176.870 -0.248 0.000 1.092 201 L CA 0.306 54.981 54.840 -0.274 0.000 0.831 201 L CB 0.370 42.191 42.059 -0.396 0.000 1.159 201 L HN 0.271 nan 8.230 nan 0.000 0.442 202 V N 2.934 122.719 119.914 -0.214 0.000 3.477 202 V HA 0.178 4.307 4.120 0.014 0.000 0.297 202 V C 0.638 176.758 176.094 0.044 0.000 1.433 202 V CA 0.131 62.412 62.300 -0.032 0.000 1.052 202 V CB -0.213 31.668 31.823 0.096 0.000 0.895 202 V HN 0.934 nan 8.190 nan 0.000 0.438 203 W N -1.042 120.278 121.300 0.033 0.000 3.132 203 W HA 0.609 5.279 4.660 0.015 0.000 0.364 203 W C 0.051 176.522 176.519 -0.080 0.000 1.129 203 W CA -0.624 56.698 57.345 -0.037 0.000 1.815 203 W CB -0.581 28.822 29.460 -0.095 0.000 1.099 203 W HN 0.021 nan 8.180 nan 0.000 0.605 204 V N 0.000 119.861 119.914 -0.088 0.000 2.409 204 V HA 0.000 4.128 4.120 0.014 0.000 0.244 204 V CA 0.000 62.260 62.300 -0.067 0.000 1.235 204 V CB 0.000 31.711 31.823 -0.186 0.000 1.184 204 V HN 0.000 nan 8.190 nan 0.000 0.556