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 1fou_1_I DATA FIRST_RESID 11 DATA SEQUENCE SINEIQRQKR NRWFIHYLNY LQSLAYQLFE WENLPPTINP SFLEKSIHQF DATA SEQUENCE GYVGFYKDPV ISYIACNGAL SGQRDVYNQA TVFRAASPVY QKEFKLYNYR DATA SEQUENCE DMKEEDMGVV IYNNDMAFPT TPTLELFAAE LAELKEIISV NQNAQKTPVL DATA SEQUENCE IRANDNNQLS LKQVYNQYEG NAPVIFAHEA LDSDSIEVFK TDAPYVVDKL DATA SEQUENCE NAQKNAVWNE MMTFKLQTXX XXXXXXXXXX XXXXXXDEQI DSSGTVFLKS DATA SEQUENCE REEACEKINE LYGLNVKVKF RYDIV 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 11 S HA 0.000 nan 4.470 nan 0.000 0.327 11 S C 0.000 174.597 174.600 -0.004 0.000 1.055 11 S CA 0.000 58.196 58.200 -0.007 0.000 1.107 11 S CB 0.000 63.195 63.200 -0.008 0.000 0.593 12 I N 1.963 122.531 120.570 -0.002 0.000 2.867 12 I HA 0.418 4.588 4.170 -0.000 0.000 0.282 12 I C 0.587 176.705 176.117 0.003 0.000 1.437 12 I CA -0.204 61.096 61.300 0.000 0.000 0.918 12 I CB 0.319 38.321 38.000 0.002 0.000 1.612 12 I HN 0.186 nan 8.210 nan 0.000 0.592 13 N N 1.957 120.658 118.700 0.001 0.000 2.521 13 N HA -0.046 4.694 4.740 -0.000 0.000 0.188 13 N C 1.142 176.656 175.510 0.006 0.000 1.146 13 N CA 0.205 53.256 53.050 0.003 0.000 0.893 13 N CB 0.547 39.034 38.487 -0.001 0.000 0.975 13 N HN 0.608 nan 8.380 nan 0.000 0.451 14 E N 1.385 121.588 120.200 0.005 0.000 1.937 14 E HA -0.197 4.153 4.350 -0.000 0.000 0.210 14 E C 1.766 178.372 176.600 0.011 0.000 0.961 14 E CA 1.144 57.548 56.400 0.006 0.000 0.883 14 E CB -0.321 29.381 29.700 0.005 0.000 0.819 14 E HN 0.274 nan 8.360 nan 0.000 0.560 15 I N 0.685 121.262 120.570 0.011 0.000 2.761 15 I HA -0.282 3.888 4.170 -0.000 0.000 0.266 15 I C 2.434 178.566 176.117 0.024 0.000 1.239 15 I CA 1.403 62.712 61.300 0.015 0.000 1.451 15 I CB -1.091 36.916 38.000 0.011 0.000 1.096 15 I HN 0.248 nan 8.210 nan 0.000 0.465 16 Q N 1.613 121.427 119.800 0.023 0.000 2.112 16 Q HA -0.250 4.090 4.340 -0.000 0.000 0.206 16 Q C 2.340 178.366 176.000 0.043 0.000 0.987 16 Q CA 1.988 57.810 55.803 0.032 0.000 0.858 16 Q CB 0.000 28.751 28.738 0.021 0.000 0.905 16 Q HN 0.584 nan 8.270 nan 0.000 0.420 17 R N -0.510 120.009 120.500 0.032 0.000 2.115 17 R HA -0.048 4.292 4.340 -0.000 0.000 0.226 17 R C 2.439 178.767 176.300 0.047 0.000 1.100 17 R CA 0.954 57.075 56.100 0.035 0.000 0.980 17 R CB 0.001 30.312 30.300 0.018 0.000 0.875 17 R HN 0.287 nan 8.270 nan 0.000 0.445 18 Q N 0.770 120.592 119.800 0.037 0.000 2.170 18 Q HA -0.175 4.165 4.340 -0.000 0.000 0.203 18 Q C 1.819 177.845 176.000 0.043 0.000 0.976 18 Q CA 1.462 57.284 55.803 0.033 0.000 0.858 18 Q CB 0.026 28.775 28.738 0.018 0.000 0.907 18 Q HN 0.299 nan 8.270 nan 0.000 0.433 19 K N 0.445 120.883 120.400 0.064 0.000 2.029 19 K HA -0.013 4.307 4.320 -0.000 0.000 0.205 19 K C 2.047 178.770 176.600 0.205 0.000 1.042 19 K CA 0.356 56.705 56.287 0.103 0.000 0.949 19 K CB 0.079 32.650 32.500 0.119 0.000 0.740 19 K HN -0.044 nan 8.250 nan 0.000 0.442 20 R N 0.607 121.215 120.500 0.181 0.000 2.185 20 R HA -0.127 4.213 4.340 -0.000 0.000 0.247 20 R C 1.911 178.361 176.300 0.249 0.000 1.159 20 R CA 1.491 57.715 56.100 0.207 0.000 0.988 20 R CB -0.220 30.143 30.300 0.105 0.000 0.871 20 R HN 0.356 nan 8.270 nan 0.000 0.458 21 N N 0.052 118.866 118.700 0.190 0.000 2.305 21 N HA -0.063 4.677 4.740 -0.000 0.000 0.179 21 N C 1.629 177.286 175.510 0.245 0.000 1.019 21 N CA 0.367 53.550 53.050 0.222 0.000 0.869 21 N CB -0.104 38.467 38.487 0.141 0.000 1.000 21 N HN 0.161 nan 8.380 nan 0.000 0.431 22 R N 0.094 120.659 120.500 0.109 0.000 2.165 22 R HA -0.204 4.136 4.340 -0.000 0.000 0.254 22 R C 1.804 178.041 176.300 -0.105 0.000 1.153 22 R CA 1.859 57.926 56.100 -0.055 0.000 0.971 22 R CB -0.209 29.975 30.300 -0.193 0.000 0.878 22 R HN 0.308 nan 8.270 nan 0.000 0.449 23 W N -0.636 120.703 121.300 0.064 0.000 2.408 23 W HA -0.132 4.528 4.660 -0.000 0.000 0.311 23 W C 2.028 178.626 176.519 0.131 0.000 1.190 23 W CA 0.670 58.024 57.345 0.016 0.000 1.321 23 W CB -0.859 28.637 29.460 0.061 0.000 1.143 23 W HN 0.062 nan 8.180 nan 0.000 0.501 24 F N 1.245 121.416 119.950 0.368 0.000 2.141 24 F HA -0.323 4.204 4.527 0.000 0.000 0.300 24 F C 1.824 177.764 175.800 0.235 0.000 1.079 24 F CA 1.818 60.008 58.000 0.317 0.000 1.264 24 F CB -0.681 38.446 39.000 0.211 0.000 1.011 24 F HN -0.142 nan 8.300 nan 0.000 0.487 25 I N -0.935 119.666 120.570 0.052 0.000 2.233 25 I HA -0.273 3.897 4.170 -0.000 0.000 0.243 25 I C 2.447 178.504 176.117 -0.100 0.000 1.093 25 I CA 1.512 62.752 61.300 -0.101 0.000 1.380 25 I CB -0.956 37.042 38.000 -0.002 0.000 1.067 25 I HN 0.191 nan 8.210 nan 0.000 0.413 26 H N 1.059 120.029 119.070 -0.167 0.000 2.296 26 H HA -0.307 4.249 4.556 -0.000 0.000 0.291 26 H C 2.238 177.518 175.328 -0.080 0.000 1.074 26 H CA 2.523 58.432 56.048 -0.231 0.000 1.176 26 H CB -0.823 28.666 29.762 -0.456 0.000 1.357 26 H HN 0.295 nan 8.280 nan 0.000 0.520 27 Y N -0.647 119.752 120.300 0.165 0.000 2.069 27 Y HA -0.301 4.249 4.550 -0.000 0.000 0.278 27 Y C 2.824 178.733 175.900 0.015 0.000 1.175 27 Y CA 0.860 59.076 58.100 0.194 0.000 1.134 27 Y CB -0.568 38.092 38.460 0.332 0.000 0.965 27 Y HN 0.291 nan 8.280 nan 0.000 0.498 28 L N 0.804 122.006 121.223 -0.036 0.000 1.971 28 L HA -0.309 4.031 4.340 -0.000 0.000 0.215 28 L C 1.943 178.735 176.870 -0.129 0.000 1.072 28 L CA 2.030 56.756 54.840 -0.189 0.000 0.758 28 L CB -0.849 40.929 42.059 -0.467 0.000 0.889 28 L HN 0.202 nan 8.230 nan 0.000 0.433 29 N N -1.517 117.110 118.700 -0.122 0.000 2.166 29 N HA -0.246 4.494 4.740 -0.000 0.000 0.186 29 N C 1.889 177.358 175.510 -0.067 0.000 1.019 29 N CA 1.629 54.623 53.050 -0.094 0.000 0.856 29 N CB -0.611 37.832 38.487 -0.073 0.000 0.993 29 N HN 0.508 nan 8.380 nan 0.000 0.426 30 Y N 1.992 122.167 120.300 -0.208 0.000 2.181 30 Y HA -0.030 4.520 4.550 -0.000 0.000 0.288 30 Y C 2.205 178.057 175.900 -0.079 0.000 1.146 30 Y CA 0.980 58.977 58.100 -0.172 0.000 1.164 30 Y CB -0.598 37.694 38.460 -0.281 0.000 0.982 30 Y HN -0.051 nan 8.280 nan 0.000 0.515 31 L N -0.152 120.963 121.223 -0.179 0.000 1.994 31 L HA -0.303 4.037 4.340 -0.000 0.000 0.208 31 L C 2.551 179.166 176.870 -0.425 0.000 1.071 31 L CA 1.904 56.547 54.840 -0.328 0.000 0.745 31 L CB -0.683 41.268 42.059 -0.180 0.000 0.892 31 L HN 0.255 nan 8.230 nan 0.000 0.431 32 Q N -0.391 119.161 119.800 -0.414 0.000 2.014 32 Q HA -0.230 4.110 4.340 -0.000 0.000 0.207 32 Q C 2.228 177.804 176.000 -0.707 0.000 0.993 32 Q CA 2.108 57.468 55.803 -0.738 0.000 0.850 32 Q CB -0.356 28.044 28.738 -0.564 0.000 0.916 32 Q HN 0.397 nan 8.270 nan 0.000 0.417 33 S N 0.529 116.020 115.700 -0.348 0.000 2.462 33 S HA -0.113 4.357 4.470 -0.000 0.000 0.243 33 S C 1.715 176.181 174.600 -0.222 0.000 1.003 33 S CA 0.882 58.977 58.200 -0.174 0.000 0.970 33 S CB -0.088 63.095 63.200 -0.028 0.000 0.762 33 S HN 0.260 nan 8.310 nan 0.000 0.510 34 L N -0.099 120.901 121.223 -0.373 0.000 2.362 34 L HA 0.173 4.513 4.340 -0.000 0.000 0.204 34 L C 2.696 179.336 176.870 -0.383 0.000 1.060 34 L CA 0.725 55.346 54.840 -0.365 0.000 0.827 34 L CB -0.748 41.020 42.059 -0.484 0.000 1.027 34 L HN 0.301 nan 8.230 nan 0.000 0.474 35 A N 0.409 122.934 122.820 -0.492 0.000 1.842 35 A HA -0.276 4.044 4.320 -0.000 0.000 0.217 35 A C 1.977 179.221 177.584 -0.567 0.000 1.206 35 A CA 1.826 53.544 52.037 -0.531 0.000 0.630 35 A CB -1.155 17.475 19.000 -0.617 0.000 0.839 35 A HN 0.373 nan 8.150 nan 0.000 0.447 36 Y N 0.709 120.704 120.300 -0.509 0.000 2.298 36 Y HA -0.228 4.322 4.550 0.000 0.000 0.287 36 Y C 2.606 178.400 175.900 -0.177 0.000 1.164 36 Y CA 1.058 58.903 58.100 -0.425 0.000 1.229 36 Y CB -0.826 37.510 38.460 -0.207 0.000 0.977 36 Y HN 0.616 nan 8.280 nan 0.000 0.538 37 Q N 1.489 121.270 119.800 -0.033 0.000 2.123 37 Q HA -0.099 4.241 4.340 -0.000 0.000 0.199 37 Q C 0.489 176.464 176.000 -0.042 0.000 0.966 37 Q CA 0.515 56.313 55.803 -0.009 0.000 0.845 37 Q CB -0.466 28.244 28.738 -0.046 0.000 0.907 37 Q HN 0.469 nan 8.270 nan 0.000 0.439 38 L N 1.566 122.678 121.223 -0.184 0.000 2.525 38 L HA 0.095 4.435 4.340 -0.000 0.000 0.278 38 L C -0.205 176.495 176.870 -0.283 0.000 1.218 38 L CA 0.170 54.768 54.840 -0.404 0.000 0.878 38 L CB -0.464 41.137 42.059 -0.764 0.000 1.127 38 L HN 0.175 nan 8.230 nan 0.000 0.492 39 F N 0.520 120.546 119.950 0.127 0.000 2.155 39 F HA -0.154 4.373 4.527 -0.000 0.000 0.516 39 F C 0.172 175.986 175.800 0.023 0.000 1.283 39 F CA 0.106 58.117 58.000 0.017 0.000 1.655 39 F CB -0.354 38.655 39.000 0.015 0.000 2.647 39 F HN 0.701 nan 8.300 nan 0.000 0.724 40 E N 3.715 123.991 120.200 0.127 0.000 2.224 40 E HA 0.316 4.666 4.350 -0.000 0.000 0.265 40 E C -0.406 176.206 176.600 0.020 0.000 0.878 40 E CA -0.747 55.735 56.400 0.137 0.000 0.759 40 E CB 0.913 30.685 29.700 0.120 0.000 1.164 40 E HN 0.456 nan 8.360 nan 0.000 0.414 41 W N 2.726 124.073 121.300 0.079 0.000 2.558 41 W HA 0.108 4.768 4.660 -0.000 0.000 0.317 41 W C 0.221 176.752 176.519 0.020 0.000 1.139 41 W CA 0.691 58.055 57.345 0.032 0.000 1.408 41 W CB -0.181 29.290 29.460 0.019 0.000 1.184 41 W HN 0.661 nan 8.180 nan 0.000 0.481 42 E N 0.620 120.995 120.200 0.292 0.000 3.439 42 E HA -0.299 4.051 4.350 -0.000 0.000 0.149 42 E C -0.193 176.478 176.600 0.118 0.000 1.846 42 E CA 1.318 57.811 56.400 0.156 0.000 0.770 42 E CB -1.444 28.322 29.700 0.109 0.000 1.082 42 E HN 0.418 nan 8.360 nan 0.000 0.357 43 N N 1.118 119.875 118.700 0.096 0.000 2.651 43 N HA -0.072 4.668 4.740 -0.000 0.000 0.143 43 N C -0.600 174.926 175.510 0.026 0.000 1.540 43 N CA 0.482 53.565 53.050 0.054 0.000 2.779 43 N CB -0.621 37.898 38.487 0.053 0.000 1.352 43 N HN 0.314 nan 8.380 nan 0.000 1.009 44 L N 2.081 123.324 121.223 0.032 0.000 2.476 44 L HA 0.315 4.655 4.340 -0.000 0.000 0.264 44 L C -1.356 175.464 176.870 -0.084 0.000 1.224 44 L CA -1.015 53.803 54.840 -0.037 0.000 0.821 44 L CB 0.093 42.120 42.059 -0.054 0.000 1.101 44 L HN 0.085 nan 8.230 nan 0.000 0.488 45 P HA 0.025 nan 4.420 nan 0.000 0.263 45 P C -2.180 175.059 177.300 -0.102 0.000 1.195 45 P CA -1.172 61.785 63.100 -0.239 0.000 0.762 45 P CB 0.098 31.373 31.700 -0.709 0.000 0.799 46 P HA -0.125 nan 4.420 nan 0.000 0.238 46 P C 0.714 177.995 177.300 -0.032 0.000 1.175 46 P CA 1.015 64.098 63.100 -0.029 0.000 0.757 46 P CB -0.459 31.232 31.700 -0.016 0.000 0.839 47 T N -1.462 113.072 114.554 -0.034 0.000 3.051 47 T HA 0.107 4.457 4.350 -0.000 0.000 0.255 47 T C 0.983 175.625 174.700 -0.097 0.000 1.085 47 T CA 0.125 62.193 62.100 -0.054 0.000 1.109 47 T CB -0.091 68.759 68.868 -0.030 0.000 0.921 47 T HN 0.008 nan 8.240 nan 0.000 0.488 48 I N 2.488 123.003 120.570 -0.092 0.000 2.581 48 I HA 0.237 4.407 4.170 -0.000 0.000 0.288 48 I C 0.294 176.369 176.117 -0.070 0.000 1.047 48 I CA -0.651 60.586 61.300 -0.104 0.000 1.374 48 I CB 0.727 38.678 38.000 -0.080 0.000 1.423 48 I HN -0.045 nan 8.210 nan 0.000 0.549 49 N N 7.131 125.793 118.700 -0.064 0.000 2.558 49 N HA 0.300 5.040 4.740 -0.000 0.000 0.233 49 N C -1.734 173.809 175.510 0.056 0.000 1.038 49 N CA -1.777 51.272 53.050 -0.001 0.000 0.934 49 N CB 0.988 39.472 38.487 -0.004 0.000 1.175 49 N HN 0.289 nan 8.380 nan 0.000 0.512 50 P HA -0.156 nan 4.420 nan 0.000 0.218 50 P C 0.526 177.901 177.300 0.124 0.000 1.146 50 P CA 1.191 64.324 63.100 0.056 0.000 0.813 50 P CB 0.457 32.216 31.700 0.099 0.000 0.778 51 S N -0.742 115.036 115.700 0.129 0.000 2.371 51 S HA -0.023 4.447 4.470 -0.000 0.000 0.221 51 S C 1.623 176.286 174.600 0.107 0.000 1.036 51 S CA 0.385 58.656 58.200 0.119 0.000 0.965 51 S CB -1.123 62.141 63.200 0.107 0.000 0.845 51 S HN 0.140 nan 8.310 nan 0.000 0.475 52 F N 2.347 122.296 119.950 -0.001 0.000 2.171 52 F HA -0.008 4.519 4.527 0.000 0.000 0.300 52 F C 1.890 177.698 175.800 0.013 0.000 1.090 52 F CA 0.888 58.888 58.000 -0.001 0.000 1.293 52 F CB -0.127 38.878 39.000 0.008 0.000 1.013 52 F HN 0.119 nan 8.300 nan 0.000 0.486 53 L N 0.226 121.613 121.223 0.274 0.000 1.994 53 L HA -0.219 4.121 4.340 -0.000 0.000 0.208 53 L C 2.301 179.241 176.870 0.115 0.000 1.071 53 L CA 1.945 56.885 54.840 0.166 0.000 0.745 53 L CB -0.510 41.550 42.059 0.001 0.000 0.892 53 L HN 0.190 nan 8.230 nan 0.000 0.431 54 E N -0.119 120.171 120.200 0.149 0.000 2.031 54 E HA -0.269 4.081 4.350 -0.000 0.000 0.193 54 E C 2.146 178.766 176.600 0.034 0.000 0.994 54 E CA 1.524 58.068 56.400 0.239 0.000 0.800 54 E CB -0.050 29.806 29.700 0.260 0.000 0.752 54 E HN 0.481 nan 8.360 nan 0.000 0.447 55 K N 0.505 120.722 120.400 -0.305 0.000 2.103 55 K HA -0.114 4.206 4.320 -0.000 0.000 0.207 55 K C 2.428 178.771 176.600 -0.429 0.000 1.048 55 K CA 1.130 56.935 56.287 -0.804 0.000 0.930 55 K CB -0.182 31.892 32.500 -0.710 0.000 0.716 55 K HN -0.068 nan 8.250 nan 0.000 0.444 56 S N 1.076 116.631 115.700 -0.242 0.000 2.368 56 S HA -0.060 4.410 4.470 -0.000 0.000 0.225 56 S C 1.945 176.641 174.600 0.159 0.000 1.030 56 S CA 0.937 59.122 58.200 -0.024 0.000 0.999 56 S CB -0.138 63.042 63.200 -0.035 0.000 0.844 56 S HN 0.194 nan 8.310 nan 0.000 0.459 57 I N 0.324 121.001 120.570 0.179 0.000 2.163 57 I HA -0.170 4.000 4.170 -0.000 0.000 0.240 57 I C 2.202 178.452 176.117 0.222 0.000 1.081 57 I CA 1.430 62.865 61.300 0.225 0.000 1.353 57 I CB -0.594 37.540 38.000 0.222 0.000 1.054 57 I HN 0.294 nan 8.210 nan 0.000 0.407 58 H N 0.302 119.504 119.070 0.219 0.000 2.387 58 H HA -0.188 4.368 4.556 -0.000 0.000 0.299 58 H C 2.112 177.553 175.328 0.188 0.000 1.099 58 H CA 1.490 57.720 56.048 0.304 0.000 1.315 58 H CB -0.198 29.852 29.762 0.481 0.000 1.380 58 H HN 0.343 nan 8.280 nan 0.000 0.513 59 Q N -0.342 119.521 119.800 0.105 0.000 1.098 59 Q HA -0.108 4.232 4.340 -0.000 0.000 0.752 59 Q C 1.637 177.510 176.000 -0.211 0.000 0.899 59 Q CA 1.670 57.324 55.803 -0.249 0.000 0.894 59 Q CB -0.110 28.099 28.738 -0.883 0.000 0.959 59 Q HN 0.405 nan 8.270 nan 0.000 0.280 60 F N -0.471 119.516 119.950 0.061 0.000 2.293 60 F HA 0.133 4.660 4.527 -0.000 0.000 0.300 60 F C 1.511 177.376 175.800 0.109 0.000 1.086 60 F CA 0.740 58.747 58.000 0.012 0.000 1.375 60 F CB -0.850 38.060 39.000 -0.150 0.000 1.045 60 F HN 0.557 nan 8.300 nan 0.000 0.516 61 G N -1.114 107.916 108.800 0.383 0.000 2.601 61 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.224 61 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.224 61 G C -0.012 175.199 174.900 0.519 0.000 1.171 61 G CA -0.473 44.879 45.100 0.419 0.000 1.009 61 G HN 0.145 nan 8.290 nan 0.000 0.589 62 Y N -0.848 119.617 120.300 0.275 0.000 2.215 62 Y HA -0.155 4.395 4.550 -0.000 0.000 0.338 62 Y C 1.951 177.923 175.900 0.120 0.000 0.916 62 Y CA 2.233 60.452 58.100 0.199 0.000 1.910 62 Y CB -1.678 36.969 38.460 0.312 0.000 0.917 62 Y HN 2.046 nan 8.280 nan 0.000 0.734 63 V N -1.307 118.870 119.914 0.438 0.000 3.519 63 V HA -0.006 4.114 4.120 -0.000 0.000 0.431 63 V C 0.257 176.368 176.094 0.029 0.000 0.674 63 V CA 0.227 62.678 62.300 0.252 0.000 1.895 63 V CB -1.658 30.289 31.823 0.206 0.000 2.350 63 V HN 1.414 nan 8.190 nan 0.000 0.488 64 G N 3.562 112.235 108.800 -0.211 0.000 2.390 64 G HA2 0.563 4.523 3.960 -0.000 0.000 0.270 64 G HA3 0.563 4.523 3.960 -0.000 0.000 0.270 64 G C -0.825 174.054 174.900 -0.036 0.000 1.211 64 G CA -0.425 44.374 45.100 -0.502 0.000 0.842 64 G HN 1.078 nan 8.290 nan 0.000 0.519 65 F N 4.339 124.234 119.950 -0.093 0.000 2.313 65 F HA 0.552 5.079 4.527 -0.000 0.000 0.369 65 F C -0.972 174.836 175.800 0.014 0.000 1.109 65 F CA -1.334 56.630 58.000 -0.060 0.000 1.132 65 F CB 0.587 39.526 39.000 -0.101 0.000 1.291 65 F HN 0.453 nan 8.300 nan 0.000 0.496 66 Y N 6.023 126.026 120.300 -0.495 0.000 2.429 66 Y HA 0.399 4.949 4.550 -0.000 0.000 0.342 66 Y C -0.997 174.525 175.900 -0.631 0.000 1.004 66 Y CA -1.591 56.124 58.100 -0.641 0.000 1.075 66 Y CB 1.265 38.932 38.460 -1.322 0.000 1.214 66 Y HN 0.539 nan 8.280 nan 0.000 0.455 67 K N 5.089 124.705 120.400 -1.307 0.000 2.300 67 K HA 0.187 4.507 4.320 -0.000 0.000 0.264 67 K C -1.159 174.481 176.600 -1.600 0.000 1.083 67 K CA -0.460 55.109 56.287 -1.197 0.000 0.958 67 K CB 0.159 32.184 32.500 -0.791 0.000 1.318 67 K HN 0.810 nan 8.250 nan 0.000 0.448 68 D N 5.038 124.696 120.400 -1.236 0.000 2.389 68 D HA 0.034 4.674 4.640 -0.000 0.000 0.247 68 D C -1.167 174.899 176.300 -0.390 0.000 1.128 68 D CA -1.814 51.782 54.000 -0.674 0.000 0.884 68 D CB 1.255 41.904 40.800 -0.252 0.000 1.194 68 D HN 0.323 nan 8.370 nan 0.000 0.441 69 P HA -0.169 nan 4.420 nan 0.000 0.219 69 P C 0.818 178.048 177.300 -0.115 0.000 1.146 69 P CA 0.901 63.930 63.100 -0.119 0.000 0.808 69 P CB 0.402 32.090 31.700 -0.020 0.000 0.779 70 V N -0.430 119.430 119.914 -0.091 0.000 2.784 70 V HA 0.018 4.138 4.120 -0.000 0.000 0.231 70 V C 2.720 178.745 176.094 -0.115 0.000 1.128 70 V CA 0.355 62.608 62.300 -0.078 0.000 1.178 70 V CB -0.934 30.873 31.823 -0.027 0.000 0.943 70 V HN -0.123 nan 8.190 nan 0.000 0.500 71 I N 0.443 120.947 120.570 -0.111 0.000 2.208 71 I HA -0.147 4.023 4.170 -0.000 0.000 0.245 71 I C 1.163 177.140 176.117 -0.233 0.000 1.097 71 I CA 1.535 62.744 61.300 -0.151 0.000 1.363 71 I CB -0.157 37.747 38.000 -0.161 0.000 1.051 71 I HN 0.527 nan 8.210 nan 0.000 0.413 72 S N -0.692 114.799 115.700 -0.350 0.000 3.089 72 S HA -0.228 4.242 4.470 -0.000 0.000 0.857 72 S C -0.341 173.976 174.600 -0.472 0.000 1.012 72 S CA -0.358 57.529 58.200 -0.521 0.000 1.286 72 S CB -1.204 61.744 63.200 -0.421 0.000 0.913 72 S HN 0.367 nan 8.310 nan 0.000 0.247 73 Y N 1.680 121.686 120.300 -0.490 0.000 2.783 73 Y HA -0.203 4.347 4.550 -0.000 0.000 0.143 73 Y C 0.653 176.215 175.900 -0.563 0.000 1.735 73 Y CA 0.894 58.635 58.100 -0.598 0.000 1.154 73 Y CB -0.814 37.405 38.460 -0.401 0.000 1.768 73 Y HN 0.769 nan 8.280 nan 0.000 0.305 74 I N 1.252 121.506 120.570 -0.528 0.000 3.436 74 I HA 0.928 5.098 4.170 -0.000 0.000 0.300 74 I C -0.781 175.082 176.117 -0.423 0.000 1.131 74 I CA -1.289 59.727 61.300 -0.472 0.000 1.001 74 I CB 2.188 39.820 38.000 -0.613 0.000 1.305 74 I HN 0.408 nan 8.210 nan 0.000 0.494 75 A N 2.889 125.530 122.820 -0.297 0.000 2.499 75 A HA 0.623 4.943 4.320 -0.000 0.000 0.280 75 A C -0.928 176.676 177.584 0.032 0.000 1.135 75 A CA -0.499 51.484 52.037 -0.091 0.000 0.744 75 A CB 0.188 19.195 19.000 0.011 0.000 1.213 75 A HN 0.787 nan 8.150 nan 0.000 0.434 76 C N 0.999 120.395 119.300 0.159 0.000 2.667 76 C HA 0.833 5.293 4.460 -0.000 0.000 0.323 76 C C -0.429 174.831 174.990 0.451 0.000 1.214 76 C CA -1.207 58.003 59.018 0.320 0.000 1.721 76 C CB 1.590 29.578 27.740 0.414 0.000 2.275 76 C HN 0.722 nan 8.230 nan 0.000 0.491 77 N N 0.800 119.722 118.700 0.369 0.000 2.408 77 N HA 0.691 5.431 4.740 -0.000 0.000 0.280 77 N C 0.164 175.738 175.510 0.108 0.000 1.002 77 N CA 0.176 53.335 53.050 0.182 0.000 0.907 77 N CB 2.109 40.491 38.487 -0.175 0.000 1.161 77 N HN 1.166 nan 8.380 nan 0.000 0.488 78 G N -0.115 108.708 108.800 0.039 0.000 2.827 78 G HA2 0.713 4.673 3.960 -0.000 0.000 0.202 78 G HA3 0.713 4.673 3.960 -0.000 0.000 0.202 78 G C -1.677 173.076 174.900 -0.244 0.000 1.185 78 G CA -0.305 44.651 45.100 -0.240 0.000 0.920 78 G HN 0.645 nan 8.290 nan 0.000 0.550 79 A N -0.983 121.644 122.820 -0.321 0.000 2.386 79 A HA 0.812 5.132 4.320 -0.000 0.000 0.308 79 A C -1.050 176.365 177.584 -0.282 0.000 1.128 79 A CA -0.612 51.435 52.037 0.016 0.000 0.789 79 A CB 1.262 20.223 19.000 -0.064 0.000 1.325 79 A HN 0.652 nan 8.150 nan 0.000 0.437 80 L N 1.856 122.974 121.223 -0.175 0.000 2.371 80 L HA 0.393 4.733 4.340 -0.000 0.000 0.262 80 L C 0.443 177.227 176.870 -0.142 0.000 1.054 80 L CA -0.097 54.581 54.840 -0.269 0.000 0.924 80 L CB 0.767 42.615 42.059 -0.352 0.000 1.295 80 L HN 0.650 nan 8.230 nan 0.000 0.441 81 S N 1.499 117.112 115.700 -0.144 0.000 2.745 81 S HA 0.951 5.421 4.470 -0.000 0.000 0.292 81 S C 0.061 174.622 174.600 -0.066 0.000 1.133 81 S CA 0.326 58.473 58.200 -0.089 0.000 0.998 81 S CB 1.738 64.884 63.200 -0.090 0.000 1.087 81 S HN 0.841 nan 8.310 nan 0.000 0.551 82 G N 1.312 110.086 108.800 -0.043 0.000 2.570 82 G HA2 0.009 3.969 3.960 -0.000 0.000 0.686 82 G HA3 0.009 3.969 3.960 -0.000 0.000 0.686 82 G C -0.936 173.954 174.900 -0.016 0.000 1.257 82 G CA -0.372 44.711 45.100 -0.028 0.000 0.846 82 G HN 0.942 nan 8.290 nan 0.000 0.627 83 Q N 0.700 120.494 119.800 -0.010 0.000 2.239 83 Q HA 0.344 4.684 4.340 -0.000 0.000 0.286 83 Q C 0.976 176.975 176.000 -0.002 0.000 1.102 83 Q CA 0.376 56.175 55.803 -0.006 0.000 0.936 83 Q CB 0.409 29.145 28.738 -0.005 0.000 1.127 83 Q HN 0.529 nan 8.270 nan 0.000 0.380 84 R N 3.822 124.320 120.500 -0.003 0.000 2.641 84 R HA 0.130 4.470 4.340 -0.000 0.000 0.269 84 R C -0.204 176.097 176.300 0.000 0.000 1.074 84 R CA -0.285 55.816 56.100 0.002 0.000 1.133 84 R CB 0.074 30.373 30.300 -0.001 0.000 1.029 84 R HN 0.773 nan 8.270 nan 0.000 0.488 85 D N -0.005 120.401 120.400 0.010 0.000 2.046 85 D HA -0.089 4.551 4.640 -0.000 0.000 0.249 85 D C 1.434 177.697 176.300 -0.062 0.000 1.228 85 D CA 0.261 54.251 54.000 -0.017 0.000 0.956 85 D CB 0.239 41.048 40.800 0.016 0.000 1.278 85 D HN 0.339 nan 8.370 nan 0.000 0.528 86 V N -3.303 116.503 119.914 -0.180 0.000 3.660 86 V HA 0.168 4.288 4.120 -0.000 0.000 0.276 86 V C 0.785 176.811 176.094 -0.112 0.000 1.317 86 V CA 0.528 62.703 62.300 -0.207 0.000 1.097 86 V CB -1.120 30.483 31.823 -0.366 0.000 0.863 86 V HN 0.492 nan 8.190 nan 0.000 0.438 87 Y N 0.087 120.389 120.300 0.003 0.000 2.481 87 Y HA 0.387 4.937 4.550 -0.000 0.000 0.247 87 Y C 1.700 177.573 175.900 -0.046 0.000 1.151 87 Y CA -0.183 57.904 58.100 -0.023 0.000 1.238 87 Y CB 0.603 39.048 38.460 -0.024 0.000 1.179 87 Y HN 0.314 nan 8.280 nan 0.000 0.524 88 N N 0.617 119.373 118.700 0.093 0.000 2.938 88 N HA -0.231 4.509 4.740 -0.000 0.000 0.195 88 N C 0.464 175.982 175.510 0.014 0.000 0.990 88 N CA 1.111 54.178 53.050 0.030 0.000 1.020 88 N CB -0.775 37.712 38.487 0.001 0.000 0.986 88 N HN 0.557 nan 8.380 nan 0.000 0.575 89 Q N 1.083 120.906 119.800 0.038 0.000 2.352 89 Q HA 0.267 4.607 4.340 -0.000 0.000 0.326 89 Q C -0.036 175.982 176.000 0.031 0.000 1.135 89 Q CA 1.064 56.882 55.803 0.026 0.000 1.000 89 Q CB 0.434 29.201 28.738 0.048 0.000 1.237 89 Q HN 0.331 nan 8.270 nan 0.000 0.409 90 A N 3.835 126.674 122.820 0.031 0.000 2.301 90 A HA 0.303 4.623 4.320 -0.000 0.000 0.298 90 A C 0.687 178.292 177.584 0.036 0.000 1.185 90 A CA -0.238 51.805 52.037 0.011 0.000 0.830 90 A CB 1.106 20.090 19.000 -0.027 0.000 1.112 90 A HN 0.974 nan 8.150 nan 0.000 0.508 91 T N 1.445 116.014 114.554 0.026 0.000 2.668 91 T HA -0.004 4.346 4.350 -0.000 0.000 0.258 91 T C 1.002 175.710 174.700 0.013 0.000 1.051 91 T CA 1.221 63.346 62.100 0.041 0.000 1.155 91 T CB -0.248 68.637 68.868 0.028 0.000 0.864 91 T HN 0.390 nan 8.240 nan 0.000 0.413 92 V N 1.470 121.367 119.914 -0.028 0.000 2.834 92 V HA 0.404 4.524 4.120 -0.000 0.000 0.301 92 V C -0.702 175.313 176.094 -0.131 0.000 1.066 92 V CA -0.573 61.679 62.300 -0.080 0.000 1.052 92 V CB 1.045 32.821 31.823 -0.078 0.000 1.021 92 V HN 0.438 nan 8.190 nan 0.000 0.480 93 F N 4.869 124.540 119.950 -0.465 0.000 2.810 93 F HA 0.477 5.004 4.527 0.000 0.000 0.373 93 F C 0.373 175.875 175.800 -0.496 0.000 1.174 93 F CA -0.889 56.771 58.000 -0.567 0.000 1.141 93 F CB 0.637 39.053 39.000 -0.972 0.000 1.420 93 F HN 0.522 nan 8.300 nan 0.000 0.518 94 R N 4.180 124.407 120.500 -0.455 0.000 2.265 94 R HA 0.763 5.103 4.340 -0.000 0.000 0.314 94 R C 0.252 176.417 176.300 -0.224 0.000 1.053 94 R CA -0.383 55.576 56.100 -0.235 0.000 0.931 94 R CB 1.066 31.260 30.300 -0.176 0.000 1.024 94 R HN 0.552 nan 8.270 nan 0.000 0.457 95 A N 3.072 125.918 122.820 0.042 0.000 2.250 95 A HA 0.478 4.798 4.320 -0.000 0.000 0.284 95 A C 0.282 177.876 177.584 0.017 0.000 1.269 95 A CA 0.461 52.590 52.037 0.154 0.000 0.834 95 A CB -0.237 18.905 19.000 0.237 0.000 1.146 95 A HN 1.129 nan 8.150 nan 0.000 0.509 96 A N -2.491 120.367 122.820 0.064 0.000 2.515 96 A HA 0.653 4.973 4.320 -0.000 0.000 0.292 96 A C 0.143 177.753 177.584 0.043 0.000 1.065 96 A CA 0.683 52.724 52.037 0.006 0.000 0.641 96 A CB -0.471 18.492 19.000 -0.061 0.000 1.306 96 A HN 2.791 nan 8.150 nan 0.000 0.441 97 S N -0.216 115.495 115.700 0.019 0.000 3.487 97 S HA -0.041 4.429 4.470 -0.000 0.000 0.856 97 S C -2.148 172.491 174.600 0.065 0.000 1.210 97 S CA 0.545 58.770 58.200 0.040 0.000 0.866 97 S CB -0.783 62.446 63.200 0.049 0.000 0.589 97 S HN 1.151 nan 8.310 nan 0.000 0.279 98 P HA 0.051 nan 4.420 nan 0.000 0.273 98 P C 1.196 178.541 177.300 0.075 0.000 1.177 98 P CA 1.148 64.281 63.100 0.055 0.000 0.765 98 P CB 0.152 31.882 31.700 0.051 0.000 0.780 99 V N -1.526 118.427 119.914 0.066 0.000 0.591 99 V HA -0.315 3.805 4.120 -0.000 0.000 0.092 99 V C 0.370 176.553 176.094 0.149 0.000 1.814 99 V CA 1.704 64.055 62.300 0.086 0.000 3.395 99 V CB -1.828 30.039 31.823 0.073 0.000 0.682 99 V HN 0.574 nan 8.190 nan 0.000 0.704 100 Y N 2.520 122.827 120.300 0.011 0.000 2.387 100 Y HA 0.662 5.212 4.550 -0.000 0.000 0.330 100 Y C 0.636 176.561 175.900 0.042 0.000 1.133 100 Y CA -0.034 58.081 58.100 0.025 0.000 1.152 100 Y CB 1.720 40.200 38.460 0.034 0.000 1.215 100 Y HN 0.597 nan 8.280 nan 0.000 0.466 101 Q N 1.661 121.205 119.800 -0.427 0.000 1.986 101 Q HA 0.335 4.675 4.340 -0.000 0.000 0.225 101 Q C -0.923 174.881 176.000 -0.327 0.000 0.836 101 Q CA -0.473 55.176 55.803 -0.256 0.000 1.008 101 Q CB 0.229 28.881 28.738 -0.142 0.000 1.253 101 Q HN 0.411 nan 8.270 nan 0.000 0.415 102 K N 0.840 120.900 120.400 -0.565 0.000 2.525 102 K HA 0.355 4.675 4.320 -0.000 0.000 0.262 102 K C -0.558 176.039 176.600 -0.005 0.000 1.049 102 K CA -0.344 55.776 56.287 -0.279 0.000 0.961 102 K CB 0.536 32.853 32.500 -0.305 0.000 1.258 102 K HN 0.287 nan 8.250 nan 0.000 0.501 103 E N 0.632 120.878 120.200 0.076 0.000 2.343 103 E HA 0.256 4.606 4.350 -0.000 0.000 0.288 103 E C -1.778 174.908 176.600 0.143 0.000 0.907 103 E CA -0.420 56.024 56.400 0.073 0.000 0.792 103 E CB 0.745 30.434 29.700 -0.017 0.000 1.275 103 E HN 0.431 nan 8.360 nan 0.000 0.402 104 F N 0.942 120.838 119.950 -0.090 0.000 2.664 104 F HA 0.657 5.184 4.527 0.000 0.000 0.317 104 F C -0.507 175.297 175.800 0.005 0.000 1.108 104 F CA -1.316 56.608 58.000 -0.126 0.000 0.957 104 F CB 0.781 39.526 39.000 -0.426 0.000 1.365 104 F HN 0.089 nan 8.300 nan 0.000 0.475 105 K N 0.883 121.381 120.400 0.163 0.000 2.118 105 K HA 0.603 4.923 4.320 -0.000 0.000 0.240 105 K C -1.145 175.548 176.600 0.154 0.000 1.035 105 K CA -0.387 55.964 56.287 0.106 0.000 0.899 105 K CB 0.595 33.166 32.500 0.117 0.000 1.085 105 K HN 0.563 nan 8.250 nan 0.000 0.498 106 L N 2.151 123.457 121.223 0.138 0.000 2.362 106 L HA 0.381 4.721 4.340 -0.000 0.000 0.275 106 L C -1.166 175.884 176.870 0.300 0.000 0.998 106 L CA -1.160 53.803 54.840 0.204 0.000 0.820 106 L CB 1.192 43.344 42.059 0.154 0.000 1.270 106 L HN 0.718 nan 8.230 nan 0.000 0.415 107 Y N 2.946 123.286 120.300 0.067 0.000 2.557 107 Y HA -0.280 4.270 4.550 0.000 0.000 0.045 107 Y C -0.970 174.936 175.900 0.010 0.000 1.743 107 Y CA -0.109 57.997 58.100 0.011 0.000 1.381 107 Y CB -0.697 37.706 38.460 -0.095 0.000 2.027 107 Y HN 0.815 nan 8.280 nan 0.000 0.263 108 N N 6.040 124.701 118.700 -0.065 0.000 2.489 108 N HA 0.706 5.446 4.740 -0.000 0.000 0.284 108 N C -0.254 175.299 175.510 0.070 0.000 1.158 108 N CA 0.096 53.104 53.050 -0.070 0.000 0.965 108 N CB 2.749 41.272 38.487 0.060 0.000 1.195 108 N HN 1.103 nan 8.380 nan 0.000 0.506 109 Y N -2.454 117.753 120.300 -0.155 0.000 1.972 109 Y HA 0.288 4.838 4.550 0.000 0.000 0.309 109 Y C -1.165 174.700 175.900 -0.059 0.000 1.565 109 Y CA -1.381 56.681 58.100 -0.064 0.000 1.064 109 Y CB 0.416 38.889 38.460 0.021 0.000 4.714 109 Y HN 0.409 nan 8.280 nan 0.000 0.143 110 R N 2.082 122.181 120.500 -0.669 0.000 2.643 110 R HA 0.254 4.594 4.340 -0.000 0.000 0.270 110 R C -0.289 175.672 176.300 -0.566 0.000 1.061 110 R CA 1.582 57.335 56.100 -0.579 0.000 1.107 110 R CB 0.068 30.073 30.300 -0.492 0.000 0.999 110 R HN 0.793 nan 8.270 nan 0.000 0.460 111 D N 0.433 120.667 120.400 -0.276 0.000 4.356 111 D HA -0.317 4.323 4.640 -0.000 0.000 0.223 111 D C -0.147 176.081 176.300 -0.120 0.000 1.133 111 D CA 2.728 56.625 54.000 -0.171 0.000 2.270 111 D CB -0.959 39.742 40.800 -0.166 0.000 1.185 111 D HN 0.574 nan 8.370 nan 0.000 0.408 112 M N 0.449 119.974 119.600 -0.124 0.000 2.226 112 M HA 0.441 4.921 4.480 -0.000 0.000 0.324 112 M C 0.116 176.415 176.300 -0.001 0.000 1.112 112 M CA 0.350 55.641 55.300 -0.015 0.000 1.176 112 M CB 1.191 33.852 32.600 0.101 0.000 1.430 112 M HN 0.203 nan 8.290 nan 0.000 0.462 113 K N 0.862 121.265 120.400 0.006 0.000 3.487 113 K HA 0.054 4.374 4.320 -0.000 0.000 0.444 113 K C -2.111 174.502 176.600 0.021 0.000 1.232 113 K CA -0.356 55.940 56.287 0.015 0.000 0.984 113 K CB 0.929 33.437 32.500 0.013 0.000 1.196 113 K HN 0.961 nan 8.250 nan 0.000 0.443 114 E N 2.375 122.598 120.200 0.038 0.000 2.389 114 E HA 0.137 4.487 4.350 -0.000 0.000 0.281 114 E C -1.298 175.339 176.600 0.062 0.000 1.111 114 E CA -1.204 55.222 56.400 0.044 0.000 0.869 114 E CB 0.692 30.415 29.700 0.038 0.000 1.259 114 E HN 0.495 nan 8.360 nan 0.000 0.434 115 E N 1.009 121.241 120.200 0.054 0.000 2.760 115 E HA -0.089 4.261 4.350 -0.000 0.000 0.268 115 E C -0.657 175.995 176.600 0.086 0.000 0.935 115 E CA 1.383 57.819 56.400 0.059 0.000 0.960 115 E CB -0.052 29.675 29.700 0.045 0.000 0.931 115 E HN 0.678 nan 8.360 nan 0.000 0.483 116 D N 1.181 121.642 120.400 0.101 0.000 3.133 116 D HA -0.193 4.447 4.640 -0.000 0.000 0.239 116 D C 0.166 176.601 176.300 0.226 0.000 1.136 116 D CA 0.723 54.825 54.000 0.169 0.000 0.898 116 D CB -0.347 40.553 40.800 0.167 0.000 0.959 116 D HN 0.429 nan 8.370 nan 0.000 0.415 117 M N 1.003 120.732 119.600 0.217 0.000 1.902 117 M HA 0.603 5.083 4.480 -0.000 0.000 0.137 117 M C 1.157 177.707 176.300 0.416 0.000 0.935 117 M CA 1.132 56.580 55.300 0.246 0.000 1.119 117 M CB -0.309 32.405 32.600 0.190 0.000 0.776 117 M HN 0.544 nan 8.290 nan 0.000 0.554 118 G N -2.259 106.798 108.800 0.429 0.000 2.312 118 G HA2 0.472 4.432 3.960 -0.000 0.000 0.347 118 G HA3 0.472 4.432 3.960 -0.000 0.000 0.347 118 G C -1.991 173.182 174.900 0.456 0.000 1.564 118 G CA -0.583 44.901 45.100 0.640 0.000 0.981 118 G HN 1.070 nan 8.290 nan 0.000 0.678 119 V N 0.153 120.324 119.914 0.429 0.000 2.891 119 V HA 0.607 4.727 4.120 -0.000 0.000 0.304 119 V C -0.176 175.952 176.094 0.057 0.000 1.171 119 V CA -0.837 61.606 62.300 0.239 0.000 0.943 119 V CB 1.992 33.959 31.823 0.239 0.000 1.037 119 V HN 1.013 nan 8.190 nan 0.000 0.427 120 V N 5.423 125.269 119.914 -0.113 0.000 2.394 120 V HA 0.530 4.650 4.120 -0.000 0.000 0.282 120 V C -0.165 175.705 176.094 -0.373 0.000 1.031 120 V CA -0.363 61.726 62.300 -0.351 0.000 0.881 120 V CB 1.640 33.121 31.823 -0.569 0.000 0.982 120 V HN 0.662 nan 8.190 nan 0.000 0.451 121 I N 5.270 125.674 120.570 -0.278 0.000 2.354 121 I HA 0.432 4.602 4.170 -0.000 0.000 0.292 121 I C -0.567 175.439 176.117 -0.186 0.000 0.989 121 I CA -0.405 60.813 61.300 -0.136 0.000 1.188 121 I CB 1.046 39.065 38.000 0.030 0.000 1.342 121 I HN 0.499 nan 8.210 nan 0.000 0.457 122 Y N 3.970 124.282 120.300 0.019 0.000 2.480 122 Y HA 0.215 4.765 4.550 -0.000 0.000 0.323 122 Y C 1.299 177.195 175.900 -0.008 0.000 1.267 122 Y CA -0.184 57.922 58.100 0.010 0.000 1.336 122 Y CB 0.820 39.242 38.460 -0.062 0.000 1.361 122 Y HN 0.527 nan 8.280 nan 0.000 0.518 123 N N -0.213 118.599 118.700 0.187 0.000 2.432 123 N HA -0.002 4.738 4.740 -0.000 0.000 0.174 123 N C -1.002 174.437 175.510 -0.118 0.000 1.037 123 N CA 0.225 53.304 53.050 0.047 0.000 0.892 123 N CB 0.293 38.837 38.487 0.096 0.000 1.049 123 N HN 0.751 nan 8.380 nan 0.000 0.442 124 N N -0.117 118.500 118.700 -0.138 0.000 2.859 124 N HA -0.048 4.692 4.740 -0.000 0.000 0.250 124 N C -1.231 174.098 175.510 -0.302 0.000 1.341 124 N CA -0.454 52.424 53.050 -0.287 0.000 0.881 124 N CB 0.716 38.963 38.487 -0.401 0.000 1.516 124 N HN -0.012 nan 8.380 nan 0.000 0.503 125 D N 0.174 120.382 120.400 -0.319 0.000 2.408 125 D HA -0.099 4.541 4.640 -0.000 0.000 0.248 125 D C 0.212 176.234 176.300 -0.463 0.000 1.122 125 D CA 0.536 54.318 54.000 -0.363 0.000 0.964 125 D CB -0.033 40.598 40.800 -0.281 0.000 0.884 125 D HN 0.403 nan 8.370 nan 0.000 0.524 126 M N -1.061 118.188 119.600 -0.584 0.000 2.268 126 M HA 0.247 4.727 4.480 -0.000 0.000 0.355 126 M C 0.851 176.697 176.300 -0.756 0.000 0.938 126 M CA -0.016 54.748 55.300 -0.893 0.000 1.025 126 M CB 0.547 32.135 32.600 -1.686 0.000 1.773 126 M HN 0.150 nan 8.290 nan 0.000 0.613 127 A N 1.182 123.764 122.820 -0.396 0.000 2.799 127 A HA -0.223 4.097 4.320 -0.000 0.000 0.287 127 A C -0.029 177.673 177.584 0.197 0.000 1.484 127 A CA 0.728 52.755 52.037 -0.017 0.000 0.813 127 A CB -2.691 16.326 19.000 0.028 0.000 1.009 127 A HN 0.528 nan 8.150 nan 0.000 0.545 128 F N -0.426 119.559 119.950 0.058 0.000 2.412 128 F HA 0.367 4.894 4.527 0.000 0.000 0.348 128 F C -1.309 174.564 175.800 0.122 0.000 1.102 128 F CA -2.268 55.781 58.000 0.082 0.000 1.196 128 F CB 0.911 39.934 39.000 0.039 0.000 1.144 128 F HN 0.085 nan 8.300 nan 0.000 0.541 129 P HA 0.110 nan 4.420 nan 0.000 0.275 129 P C 0.063 177.544 177.300 0.303 0.000 1.266 129 P CA -0.032 63.228 63.100 0.268 0.000 0.793 129 P CB 0.759 32.571 31.700 0.188 0.000 1.074 130 T N -2.049 112.709 114.554 0.341 0.000 3.000 130 T HA -0.033 4.317 4.350 -0.000 0.000 0.248 130 T C 1.644 176.509 174.700 0.276 0.000 1.034 130 T CA 1.144 63.500 62.100 0.426 0.000 1.060 130 T CB -0.746 68.487 68.868 0.607 0.000 0.983 130 T HN 0.566 nan 8.240 nan 0.000 0.482 131 T N 1.467 116.143 114.554 0.204 0.000 2.708 131 T HA -0.067 4.283 4.350 -0.000 0.000 0.266 131 T C -0.227 174.534 174.700 0.101 0.000 1.037 131 T CA 1.078 63.249 62.100 0.117 0.000 1.146 131 T CB -1.722 67.195 68.868 0.082 0.000 0.865 131 T HN 0.266 nan 8.240 nan 0.000 0.435 132 P HA -0.142 nan 4.420 nan 0.000 0.216 132 P C 1.462 178.813 177.300 0.085 0.000 1.153 132 P CA 1.550 64.698 63.100 0.079 0.000 0.858 132 P CB -0.467 31.261 31.700 0.047 0.000 0.789 133 T N 1.198 115.809 114.554 0.095 0.000 2.701 133 T HA -0.067 4.283 4.350 -0.000 0.000 0.263 133 T C 2.046 176.833 174.700 0.144 0.000 1.040 133 T CA 1.110 63.259 62.100 0.082 0.000 1.147 133 T CB -0.937 67.920 68.868 -0.018 0.000 0.865 133 T HN 0.060 nan 8.240 nan 0.000 0.426 134 L N 1.063 122.339 121.223 0.089 0.000 2.089 134 L HA -0.194 4.146 4.340 -0.000 0.000 0.213 134 L C 2.644 179.584 176.870 0.117 0.000 1.079 134 L CA 1.662 56.533 54.840 0.052 0.000 0.758 134 L CB -0.853 41.189 42.059 -0.028 0.000 0.891 134 L HN 0.438 nan 8.230 nan 0.000 0.433 135 E N -0.058 120.220 120.200 0.129 0.000 2.274 135 E HA -0.202 4.148 4.350 -0.000 0.000 0.194 135 E C 2.125 178.915 176.600 0.316 0.000 0.996 135 E CA 0.665 57.196 56.400 0.218 0.000 0.840 135 E CB -0.085 29.764 29.700 0.247 0.000 0.772 135 E HN 0.323 nan 8.360 nan 0.000 0.491 136 L N -0.169 121.172 121.223 0.196 0.000 2.109 136 L HA -0.055 4.285 4.340 -0.000 0.000 0.207 136 L C 1.710 178.582 176.870 0.004 0.000 1.086 136 L CA 1.491 56.372 54.840 0.068 0.000 0.760 136 L CB -0.074 41.963 42.059 -0.037 0.000 0.910 136 L HN -0.040 nan 8.230 nan 0.000 0.437 137 F N -0.872 119.090 119.950 0.020 0.000 2.473 137 F HA 0.145 4.672 4.527 0.000 0.000 0.294 137 F C 2.387 178.242 175.800 0.092 0.000 1.103 137 F CA 0.707 58.710 58.000 0.005 0.000 1.442 137 F CB -0.864 38.087 39.000 -0.081 0.000 1.097 137 F HN 0.120 nan 8.300 nan 0.000 0.547 138 A N 0.373 123.392 122.820 0.332 0.000 1.883 138 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 138 A C 2.455 180.371 177.584 0.555 0.000 1.186 138 A CA 1.953 54.199 52.037 0.349 0.000 0.624 138 A CB -1.325 17.669 19.000 -0.010 0.000 0.822 138 A HN 0.285 nan 8.150 nan 0.000 0.444 139 A N -0.930 122.280 122.820 0.651 0.000 1.940 139 A HA -0.189 4.131 4.320 -0.000 0.000 0.219 139 A C 2.033 179.718 177.584 0.168 0.000 1.176 139 A CA 1.800 54.070 52.037 0.389 0.000 0.631 139 A CB -0.434 18.632 19.000 0.111 0.000 0.814 139 A HN 0.503 nan 8.150 nan 0.000 0.446 140 E N -0.258 119.988 120.200 0.077 0.000 2.152 140 E HA -0.073 4.277 4.350 -0.000 0.000 0.192 140 E C 2.001 178.608 176.600 0.012 0.000 0.983 140 E CA 0.779 57.169 56.400 -0.016 0.000 0.818 140 E CB -0.185 29.438 29.700 -0.128 0.000 0.758 140 E HN 0.694 nan 8.360 nan 0.000 0.467 141 L N -0.094 121.151 121.223 0.036 0.000 2.156 141 L HA -0.072 4.268 4.340 -0.000 0.000 0.208 141 L C 2.454 179.355 176.870 0.053 0.000 1.095 141 L CA 1.007 55.786 54.840 -0.102 0.000 0.770 141 L CB -0.313 41.436 42.059 -0.516 0.000 0.914 141 L HN 0.021 nan 8.230 nan 0.000 0.439 142 A N -0.366 122.618 122.820 0.273 0.000 2.016 142 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 142 A C 2.242 179.904 177.584 0.131 0.000 1.162 142 A CA 1.156 53.395 52.037 0.336 0.000 0.662 142 A CB -0.274 19.038 19.000 0.520 0.000 0.812 142 A HN 0.437 nan 8.150 nan 0.000 0.450 143 E N -0.115 120.133 120.200 0.080 0.000 2.107 143 E HA -0.099 4.251 4.350 -0.000 0.000 0.191 143 E C 1.801 178.384 176.600 -0.028 0.000 0.982 143 E CA 0.784 57.192 56.400 0.014 0.000 0.809 143 E CB -0.171 29.523 29.700 -0.010 0.000 0.756 143 E HN 0.575 nan 8.360 nan 0.000 0.459 144 L N 0.731 121.930 121.223 -0.040 0.000 2.109 144 L HA -0.140 4.200 4.340 -0.000 0.000 0.207 144 L C 2.548 179.346 176.870 -0.119 0.000 1.086 144 L CA 1.158 55.953 54.840 -0.075 0.000 0.760 144 L CB -0.240 41.775 42.059 -0.074 0.000 0.910 144 L HN 0.080 nan 8.230 nan 0.000 0.437 145 K N 0.573 120.884 120.400 -0.149 0.000 2.097 145 K HA -0.249 4.071 4.320 -0.000 0.000 0.206 145 K C 1.921 178.370 176.600 -0.252 0.000 1.049 145 K CA 1.698 57.804 56.287 -0.302 0.000 0.933 145 K CB -0.278 31.901 32.500 -0.535 0.000 0.717 145 K HN 0.307 nan 8.250 nan 0.000 0.442 146 E N 0.407 120.524 120.200 -0.139 0.000 2.107 146 E HA -0.128 4.221 4.350 -0.000 0.000 0.191 146 E C 1.963 178.518 176.600 -0.076 0.000 0.982 146 E CA 1.277 57.631 56.400 -0.077 0.000 0.809 146 E CB -0.085 29.605 29.700 -0.017 0.000 0.756 146 E HN 0.487 nan 8.360 nan 0.000 0.459 147 I N 0.935 121.456 120.570 -0.081 0.000 2.353 147 I HA -0.203 3.967 4.170 -0.000 0.000 0.248 147 I C 2.395 178.450 176.117 -0.104 0.000 1.119 147 I CA 0.698 61.950 61.300 -0.080 0.000 1.417 147 I CB -0.151 37.803 38.000 -0.076 0.000 1.078 147 I HN 0.106 nan 8.210 nan 0.000 0.421 148 I N -0.127 120.366 120.570 -0.128 0.000 3.001 148 I HA -0.205 3.965 4.170 -0.000 0.000 0.268 148 I C 2.560 178.595 176.117 -0.136 0.000 1.267 148 I CA 0.646 61.856 61.300 -0.150 0.000 1.472 148 I CB -0.187 37.712 38.000 -0.167 0.000 1.089 148 I HN 0.189 nan 8.210 nan 0.000 0.468 149 S N 0.439 116.069 115.700 -0.116 0.000 2.348 149 S HA -0.090 4.380 4.470 -0.000 0.000 0.219 149 S C 2.094 176.657 174.600 -0.061 0.000 1.033 149 S CA 0.947 59.099 58.200 -0.081 0.000 0.974 149 S CB -0.081 63.085 63.200 -0.058 0.000 0.868 149 S HN 0.189 nan 8.310 nan 0.000 0.459 150 V N 3.308 123.185 119.914 -0.061 0.000 2.255 150 V HA -0.206 3.914 4.120 -0.000 0.000 0.247 150 V C 2.561 178.617 176.094 -0.063 0.000 1.051 150 V CA 2.217 64.486 62.300 -0.051 0.000 1.018 150 V CB -0.921 30.873 31.823 -0.049 0.000 0.641 150 V HN 0.598 nan 8.190 nan 0.000 0.445 151 N N -0.461 118.182 118.700 -0.095 0.000 2.069 151 N HA -0.235 4.505 4.740 -0.000 0.000 0.191 151 N C 2.002 177.441 175.510 -0.118 0.000 1.031 151 N CA 1.966 54.941 53.050 -0.125 0.000 0.852 151 N CB -0.067 38.302 38.487 -0.198 0.000 1.018 151 N HN 0.596 nan 8.380 nan 0.000 0.423 152 Q N 0.372 120.101 119.800 -0.119 0.000 2.047 152 Q HA -0.178 4.162 4.340 -0.000 0.000 0.211 152 Q C 1.860 177.856 176.000 -0.006 0.000 1.005 152 Q CA 1.742 57.511 55.803 -0.057 0.000 0.866 152 Q CB -0.187 28.525 28.738 -0.044 0.000 0.938 152 Q HN 0.473 nan 8.270 nan 0.000 0.414 153 N N 0.170 118.861 118.700 -0.015 0.000 2.120 153 N HA -0.126 4.614 4.740 -0.000 0.000 0.188 153 N C 1.522 177.032 175.510 0.000 0.000 1.024 153 N CA 1.181 54.230 53.050 -0.003 0.000 0.852 153 N CB -0.284 38.199 38.487 -0.007 0.000 1.003 153 N HN 0.223 nan 8.380 nan 0.000 0.424 154 A N 1.077 123.890 122.820 -0.011 0.000 2.309 154 A HA -0.123 4.197 4.320 -0.000 0.000 0.210 154 A C 1.571 179.164 177.584 0.015 0.000 1.216 154 A CA 0.991 53.025 52.037 -0.006 0.000 0.731 154 A CB -0.126 18.862 19.000 -0.019 0.000 0.762 154 A HN 0.268 nan 8.150 nan 0.000 0.497 155 Q N -1.263 118.556 119.800 0.033 0.000 2.281 155 Q HA 0.115 4.455 4.340 -0.000 0.000 0.215 155 Q C 1.323 177.345 176.000 0.037 0.000 0.867 155 Q CA 0.399 56.239 55.803 0.062 0.000 0.940 155 Q CB 0.119 28.933 28.738 0.127 0.000 1.111 155 Q HN 0.702 nan 8.270 nan 0.000 0.513 156 K N 1.591 122.004 120.400 0.022 0.000 2.366 156 K HA -0.019 4.301 4.320 -0.000 0.000 0.198 156 K C 0.089 176.690 176.600 0.002 0.000 1.044 156 K CA 0.969 57.262 56.287 0.010 0.000 0.973 156 K CB 0.460 32.964 32.500 0.006 0.000 0.767 156 K HN 0.160 nan 8.250 nan 0.000 0.475 157 T N 0.076 114.632 114.554 0.004 0.000 3.077 157 T HA 0.386 4.736 4.350 -0.000 0.000 0.359 157 T C -2.903 171.800 174.700 0.005 0.000 1.108 157 T CA -1.642 60.457 62.100 -0.002 0.000 1.170 157 T CB 1.700 70.563 68.868 -0.007 0.000 1.045 157 T HN -0.130 nan 8.240 nan 0.000 0.505 158 P HA 0.698 nan 4.420 nan 0.000 0.298 158 P C -0.701 176.611 177.300 0.020 0.000 1.334 158 P CA -0.820 62.291 63.100 0.018 0.000 0.942 158 P CB 2.029 33.740 31.700 0.018 0.000 1.162 159 V N 1.117 121.055 119.914 0.040 0.000 3.360 159 V HA -0.202 3.918 4.120 -0.000 0.000 0.481 159 V C -0.448 175.682 176.094 0.060 0.000 0.682 159 V CA 0.240 62.574 62.300 0.055 0.000 2.023 159 V CB -1.387 30.454 31.823 0.029 0.000 2.472 159 V HN 0.689 nan 8.190 nan 0.000 0.501 160 L N 6.361 127.655 121.223 0.118 0.000 2.385 160 L HA 0.760 5.100 4.340 -0.000 0.000 0.273 160 L C -0.495 176.504 176.870 0.214 0.000 0.990 160 L CA -0.731 54.175 54.840 0.110 0.000 0.821 160 L CB 1.782 43.870 42.059 0.049 0.000 1.279 160 L HN 0.702 nan 8.230 nan 0.000 0.412 161 I N 4.800 125.458 120.570 0.146 0.000 2.474 161 I HA 0.494 4.664 4.170 -0.000 0.000 0.294 161 I C -0.320 175.887 176.117 0.150 0.000 1.005 161 I CA -0.717 60.679 61.300 0.160 0.000 1.113 161 I CB 2.050 40.102 38.000 0.088 0.000 1.289 161 I HN 0.531 nan 8.210 nan 0.000 0.436 162 R N 4.920 125.541 120.500 0.202 0.000 2.387 162 R HA 0.755 5.095 4.340 -0.000 0.000 0.314 162 R C -1.328 175.027 176.300 0.092 0.000 0.958 162 R CA -0.493 55.704 56.100 0.161 0.000 0.846 162 R CB 1.754 32.225 30.300 0.285 0.000 1.147 162 R HN 0.786 nan 8.270 nan 0.000 0.447 163 A N 4.861 127.710 122.820 0.049 0.000 2.293 163 A HA 0.298 4.618 4.320 -0.000 0.000 0.312 163 A C -0.306 177.310 177.584 0.053 0.000 1.309 163 A CA -0.784 51.273 52.037 0.033 0.000 0.839 163 A CB 0.569 19.552 19.000 -0.029 0.000 1.155 163 A HN 1.034 nan 8.150 nan 0.000 0.501 164 N N 1.440 120.182 118.700 0.071 0.000 2.202 164 N HA -0.050 4.690 4.740 -0.000 0.000 0.191 164 N C -0.412 175.134 175.510 0.059 0.000 1.054 164 N CA 0.328 53.415 53.050 0.060 0.000 0.877 164 N CB 0.052 38.575 38.487 0.060 0.000 1.057 164 N HN 0.621 nan 8.380 nan 0.000 0.456 165 D N 2.015 122.457 120.400 0.070 0.000 2.767 165 D HA 0.025 4.665 4.640 -0.000 0.000 0.231 165 D C -0.738 175.606 176.300 0.074 0.000 1.105 165 D CA 0.262 54.296 54.000 0.058 0.000 1.024 165 D CB -0.857 39.973 40.800 0.051 0.000 1.123 165 D HN 0.157 nan 8.370 nan 0.000 0.470 166 N N 1.957 120.701 118.700 0.074 0.000 2.448 166 N HA -0.034 4.706 4.740 -0.000 0.000 0.250 166 N C 0.474 175.982 175.510 -0.003 0.000 1.136 166 N CA -0.105 53.004 53.050 0.099 0.000 0.953 166 N CB 0.307 38.834 38.487 0.067 0.000 1.251 166 N HN 0.134 nan 8.380 nan 0.000 0.502 167 N N 0.999 119.630 118.700 -0.115 0.000 2.440 167 N HA -0.066 4.675 4.740 -0.000 0.000 0.264 167 N C 1.037 176.378 175.510 -0.282 0.000 1.328 167 N CA 0.069 52.971 53.050 -0.248 0.000 0.882 167 N CB 0.055 38.274 38.487 -0.446 0.000 1.122 167 N HN 0.536 nan 8.380 nan 0.000 0.422 168 Q N 0.874 120.379 119.800 -0.492 0.000 2.364 168 Q HA -0.006 4.334 4.340 -0.000 0.000 0.209 168 Q C -0.015 175.891 176.000 -0.156 0.000 0.977 168 Q CA 0.822 56.490 55.803 -0.225 0.000 0.885 168 Q CB -0.217 28.502 28.738 -0.032 0.000 0.941 168 Q HN 0.441 nan 8.270 nan 0.000 0.464 169 L N 1.179 122.271 121.223 -0.220 0.000 2.334 169 L HA 0.384 4.724 4.340 -0.000 0.000 0.272 169 L C -0.311 176.658 176.870 0.164 0.000 1.020 169 L CA -0.638 54.215 54.840 0.022 0.000 0.812 169 L CB 1.997 44.090 42.059 0.057 0.000 1.264 169 L HN 0.048 nan 8.230 nan 0.000 0.439 170 S N 2.641 118.425 115.700 0.140 0.000 2.733 170 S HA 0.495 4.965 4.470 -0.000 0.000 0.294 170 S C -0.682 173.850 174.600 -0.113 0.000 1.149 170 S CA -0.868 57.348 58.200 0.026 0.000 1.034 170 S CB 1.061 64.258 63.200 -0.005 0.000 1.015 170 S HN 0.471 nan 8.310 nan 0.000 0.486 171 L N 3.463 124.482 121.223 -0.340 0.000 2.529 171 L HA 0.136 4.476 4.340 -0.000 0.000 0.287 171 L C 1.423 178.205 176.870 -0.145 0.000 1.241 171 L CA 0.596 55.168 54.840 -0.446 0.000 0.857 171 L CB 0.354 42.149 42.059 -0.439 0.000 1.113 171 L HN 1.173 nan 8.230 nan 0.000 0.504 172 K N -0.065 120.312 120.400 -0.038 0.000 2.764 172 K HA -0.210 4.110 4.320 -0.000 0.000 0.419 172 K C 1.474 178.053 176.600 -0.036 0.000 0.437 172 K CA 0.826 57.170 56.287 0.094 0.000 1.850 172 K CB -0.890 31.631 32.500 0.035 0.000 0.761 172 K HN 0.620 nan 8.250 nan 0.000 0.403 173 Q N 1.035 120.789 119.800 -0.077 0.000 2.062 173 Q HA 0.050 4.390 4.340 -0.000 0.000 0.196 173 Q C 1.900 177.836 176.000 -0.107 0.000 0.967 173 Q CA 1.826 57.588 55.803 -0.067 0.000 0.832 173 Q CB 0.135 28.851 28.738 -0.036 0.000 0.899 173 Q HN 0.376 nan 8.270 nan 0.000 0.442 174 V N 0.285 120.097 119.914 -0.170 0.000 2.626 174 V HA -0.229 3.891 4.120 -0.000 0.000 0.252 174 V C 1.732 177.642 176.094 -0.306 0.000 1.067 174 V CA 1.383 63.560 62.300 -0.205 0.000 1.081 174 V CB -0.583 31.086 31.823 -0.256 0.000 0.686 174 V HN 0.376 nan 8.190 nan 0.000 0.468 175 Y N 0.006 120.131 120.300 -0.292 0.000 2.395 175 Y HA -0.077 4.473 4.550 0.000 0.000 0.293 175 Y C 2.540 177.845 175.900 -0.992 0.000 1.123 175 Y CA 0.743 58.451 58.100 -0.653 0.000 1.227 175 Y CB 0.039 38.193 38.460 -0.510 0.000 1.012 175 Y HN 0.359 nan 8.280 nan 0.000 0.552 176 N N 0.294 118.805 118.700 -0.315 0.000 2.109 176 N HA -0.206 4.534 4.740 -0.000 0.000 0.188 176 N C 1.808 177.275 175.510 -0.070 0.000 1.034 176 N CA 1.015 53.952 53.050 -0.188 0.000 0.846 176 N CB -0.742 37.708 38.487 -0.060 0.000 1.010 176 N HN 0.411 nan 8.380 nan 0.000 0.425 177 Q N 0.618 120.388 119.800 -0.050 0.000 2.182 177 Q HA -0.228 4.112 4.340 -0.000 0.000 0.213 177 Q C -0.340 175.741 176.000 0.135 0.000 1.000 177 Q CA 1.218 57.038 55.803 0.029 0.000 0.889 177 Q CB -0.379 28.362 28.738 0.005 0.000 0.932 177 Q HN 0.471 nan 8.270 nan 0.000 0.415 178 Y N 1.008 121.350 120.300 0.069 0.000 2.993 178 Y HA -0.324 4.226 4.550 0.000 0.000 0.206 178 Y C 1.323 177.254 175.900 0.052 0.000 1.256 178 Y CA 0.151 58.297 58.100 0.077 0.000 0.808 178 Y CB -0.880 37.625 38.460 0.075 0.000 1.211 178 Y HN 0.516 nan 8.280 nan 0.000 0.417 179 E N 0.596 120.921 120.200 0.207 0.000 2.048 179 E HA -0.212 4.138 4.350 -0.000 0.000 0.202 179 E C 2.176 178.831 176.600 0.092 0.000 1.021 179 E CA 1.063 57.535 56.400 0.120 0.000 0.825 179 E CB -0.527 29.226 29.700 0.088 0.000 0.756 179 E HN 0.766 nan 8.360 nan 0.000 0.454 180 G N 1.255 110.108 108.800 0.090 0.000 2.241 180 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.244 180 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.244 180 G C 0.808 175.724 174.900 0.026 0.000 0.998 180 G CA 0.349 45.467 45.100 0.030 0.000 0.621 180 G HN 0.280 nan 8.290 nan 0.000 0.519 181 N N 1.489 120.211 118.700 0.037 0.000 2.383 181 N HA 0.519 5.259 4.740 -0.000 0.000 0.192 181 N C 0.700 176.228 175.510 0.030 0.000 1.141 181 N CA 1.325 54.391 53.050 0.028 0.000 0.851 181 N CB 0.610 39.113 38.487 0.026 0.000 0.976 181 N HN 1.465 nan 8.380 nan 0.000 0.465 182 A N 0.441 123.285 122.820 0.041 0.000 2.452 182 A HA 0.398 4.718 4.320 -0.000 0.000 0.294 182 A C -2.705 174.913 177.584 0.057 0.000 1.010 182 A CA -0.984 51.078 52.037 0.041 0.000 0.613 182 A CB 0.146 19.167 19.000 0.036 0.000 1.363 182 A HN -0.065 nan 8.150 nan 0.000 0.463 183 P HA 0.311 nan 4.420 nan 0.000 0.266 183 P C -0.063 177.287 177.300 0.083 0.000 1.193 183 P CA 0.078 63.219 63.100 0.068 0.000 0.770 183 P CB 0.204 31.936 31.700 0.053 0.000 0.836 184 V N 3.914 123.894 119.914 0.112 0.000 2.599 184 V HA 0.013 4.133 4.120 -0.000 0.000 0.300 184 V C 0.886 177.018 176.094 0.064 0.000 1.034 184 V CA 0.483 62.844 62.300 0.102 0.000 1.115 184 V CB -0.437 31.474 31.823 0.145 0.000 0.934 184 V HN 0.328 nan 8.190 nan 0.000 0.485 185 I N 5.716 126.317 120.570 0.052 0.000 2.418 185 I HA 0.350 4.520 4.170 -0.000 0.000 0.287 185 I C -0.785 175.402 176.117 0.118 0.000 1.008 185 I CA -0.312 61.030 61.300 0.069 0.000 1.104 185 I CB 1.563 39.591 38.000 0.047 0.000 1.264 185 I HN 0.502 nan 8.210 nan 0.000 0.438 186 F N 7.363 127.276 119.950 -0.061 0.000 2.291 186 F HA 0.730 5.257 4.527 -0.000 0.000 0.368 186 F C -0.068 175.721 175.800 -0.018 0.000 1.085 186 F CA -0.939 57.020 58.000 -0.067 0.000 1.165 186 F CB 0.564 39.511 39.000 -0.089 0.000 1.429 186 F HN 0.438 nan 8.300 nan 0.000 0.503 187 A N 4.174 126.869 122.820 -0.208 0.000 2.342 187 A HA 0.623 4.943 4.320 -0.000 0.000 0.323 187 A C -0.725 176.741 177.584 -0.196 0.000 1.125 187 A CA -0.224 51.691 52.037 -0.203 0.000 0.785 187 A CB 0.900 19.848 19.000 -0.087 0.000 1.221 187 A HN 0.900 nan 8.150 nan 0.000 0.463 188 H N 0.230 119.118 119.070 -0.302 0.000 3.049 188 H HA 0.204 4.760 4.556 -0.000 0.000 0.212 188 H C 0.614 175.853 175.328 -0.148 0.000 0.894 188 H CA 1.129 57.035 56.048 -0.238 0.000 0.968 188 H CB 0.488 30.066 29.762 -0.306 0.000 1.271 188 H HN 0.887 nan 8.280 nan 0.000 0.531 189 E N -1.863 118.225 120.200 -0.187 0.000 4.211 189 E HA -0.128 4.222 4.350 -0.000 0.000 0.427 189 E C 0.295 176.841 176.600 -0.090 0.000 0.520 189 E CA 0.647 56.944 56.400 -0.171 0.000 1.485 189 E CB -1.648 27.906 29.700 -0.243 0.000 1.966 189 E HN 0.403 nan 8.360 nan 0.000 0.326 190 A N 0.660 123.482 122.820 0.003 0.000 2.469 190 A HA 0.429 4.749 4.320 -0.000 0.000 0.245 190 A C 0.582 178.193 177.584 0.045 0.000 1.221 190 A CA -0.347 51.730 52.037 0.067 0.000 0.946 190 A CB 0.363 19.477 19.000 0.190 0.000 1.049 190 A HN 0.096 nan 8.150 nan 0.000 0.529 191 L N 1.563 122.791 121.223 0.007 0.000 2.453 191 L HA 0.346 4.686 4.340 -0.000 0.000 0.261 191 L C -0.192 176.680 176.870 0.003 0.000 1.179 191 L CA -0.208 54.622 54.840 -0.016 0.000 0.813 191 L CB 0.578 42.578 42.059 -0.100 0.000 1.110 191 L HN 0.524 nan 8.230 nan 0.000 0.466 192 D N -1.283 119.133 120.400 0.025 0.000 2.725 192 D HA 0.030 4.670 4.640 -0.000 0.000 0.292 192 D C -0.704 175.614 176.300 0.030 0.000 1.288 192 D CA -0.593 53.420 54.000 0.022 0.000 0.784 192 D CB 1.275 42.085 40.800 0.016 0.000 1.308 192 D HN 0.385 nan 8.370 nan 0.000 0.429 193 S N -0.637 115.075 115.700 0.019 0.000 3.613 193 S HA 0.121 4.591 4.470 -0.000 0.000 0.220 193 S C 0.136 174.745 174.600 0.015 0.000 1.261 193 S CA 0.192 58.401 58.200 0.015 0.000 1.143 193 S CB -0.647 62.557 63.200 0.007 0.000 1.315 193 S HN 0.523 nan 8.310 nan 0.000 0.450 194 D N -0.387 120.029 120.400 0.025 0.000 3.899 194 D HA -0.065 4.575 4.640 -0.000 0.000 0.270 194 D C 0.835 177.161 176.300 0.043 0.000 0.842 194 D CA 0.851 54.867 54.000 0.027 0.000 0.782 194 D CB -0.224 40.590 40.800 0.024 0.000 1.750 194 D HN 0.559 nan 8.370 nan 0.000 0.244 195 S N -0.802 114.932 115.700 0.057 0.000 2.564 195 S HA 0.374 4.844 4.470 -0.000 0.000 0.231 195 S C 0.827 175.481 174.600 0.090 0.000 1.067 195 S CA -0.085 58.163 58.200 0.080 0.000 0.908 195 S CB 1.005 64.266 63.200 0.103 0.000 0.809 195 S HN 0.158 nan 8.310 nan 0.000 0.491 196 I N 1.582 122.201 120.570 0.081 0.000 2.433 196 I HA 0.518 4.688 4.170 -0.000 0.000 0.292 196 I C -0.804 175.317 176.117 0.006 0.000 1.001 196 I CA -0.387 60.948 61.300 0.058 0.000 1.119 196 I CB 2.095 40.143 38.000 0.081 0.000 1.289 196 I HN 0.263 nan 8.210 nan 0.000 0.438 197 E N 5.650 125.841 120.200 -0.014 0.000 2.281 197 E HA 0.381 4.731 4.350 -0.000 0.000 0.266 197 E C -1.774 174.702 176.600 -0.207 0.000 0.893 197 E CA -0.519 55.775 56.400 -0.178 0.000 0.798 197 E CB 2.044 31.616 29.700 -0.213 0.000 1.245 197 E HN 0.298 nan 8.360 nan 0.000 0.410 198 V N 5.859 125.628 119.914 -0.242 0.000 2.348 198 V HA 0.373 4.493 4.120 -0.000 0.000 0.270 198 V C -0.486 175.494 176.094 -0.191 0.000 1.037 198 V CA -0.284 61.957 62.300 -0.099 0.000 0.872 198 V CB -0.099 31.705 31.823 -0.033 0.000 1.002 198 V HN 0.507 nan 8.190 nan 0.000 0.464 199 F N 3.037 122.992 119.950 0.008 0.000 2.440 199 F HA 0.571 5.098 4.527 -0.000 0.000 0.328 199 F C 0.522 176.324 175.800 0.004 0.000 1.070 199 F CA -0.984 57.019 58.000 0.006 0.000 1.011 199 F CB 1.248 40.250 39.000 0.003 0.000 1.226 199 F HN 0.217 nan 8.300 nan 0.000 0.491 200 K N 0.387 120.910 120.400 0.205 0.000 2.265 200 K HA 0.414 4.734 4.320 -0.000 0.000 0.267 200 K C -0.563 176.097 176.600 0.100 0.000 0.994 200 K CA -0.286 56.070 56.287 0.114 0.000 0.860 200 K CB 1.241 33.784 32.500 0.072 0.000 1.099 200 K HN 0.631 nan 8.250 nan 0.000 0.448 201 T N 2.000 116.594 114.554 0.067 0.000 3.374 201 T HA 0.108 4.458 4.350 -0.000 0.000 0.267 201 T C -0.580 174.136 174.700 0.027 0.000 0.996 201 T CA -0.500 61.623 62.100 0.037 0.000 0.977 201 T CB -0.085 68.795 68.868 0.019 0.000 1.149 201 T HN 0.463 nan 8.240 nan 0.000 0.517 202 D N 2.551 122.971 120.400 0.033 0.000 2.400 202 D HA 0.318 4.958 4.640 -0.000 0.000 0.238 202 D C 0.123 176.439 176.300 0.026 0.000 1.157 202 D CA 0.256 54.274 54.000 0.031 0.000 0.889 202 D CB 1.012 41.833 40.800 0.034 0.000 1.199 202 D HN 0.370 nan 8.370 nan 0.000 0.436 203 A N 3.149 125.987 122.820 0.030 0.000 2.360 203 A HA 0.405 4.725 4.320 -0.000 0.000 0.309 203 A C -2.350 175.256 177.584 0.036 0.000 1.311 203 A CA -1.370 50.678 52.037 0.019 0.000 0.805 203 A CB 0.896 19.900 19.000 0.007 0.000 1.144 203 A HN 0.254 nan 8.150 nan 0.000 0.486 204 P HA -0.154 nan 4.420 nan 0.000 0.260 204 P C -0.759 176.576 177.300 0.058 0.000 1.172 204 P CA 0.689 63.820 63.100 0.051 0.000 0.760 204 P CB 0.097 31.813 31.700 0.028 0.000 0.773 205 Y N 4.836 125.129 120.300 -0.012 0.000 2.624 205 Y HA 0.179 4.729 4.550 -0.000 0.000 0.354 205 Y C 1.147 177.037 175.900 -0.016 0.000 1.051 205 Y CA 0.088 58.179 58.100 -0.015 0.000 1.377 205 Y CB 0.138 38.590 38.460 -0.014 0.000 1.168 205 Y HN 0.217 nan 8.280 nan 0.000 0.525 206 V N 2.848 122.602 119.914 -0.266 0.000 3.159 206 V HA 0.108 4.228 4.120 -0.000 0.000 0.333 206 V C 1.010 176.928 176.094 -0.294 0.000 1.424 206 V CA 0.126 62.324 62.300 -0.169 0.000 1.125 206 V CB -0.408 31.357 31.823 -0.097 0.000 1.075 206 V HN 0.588 nan 8.190 nan 0.000 0.482 207 V N 0.940 120.450 119.914 -0.674 0.000 2.332 207 V HA -0.213 3.907 4.120 -0.000 0.000 0.248 207 V C 2.423 178.385 176.094 -0.219 0.000 1.055 207 V CA 2.831 64.811 62.300 -0.534 0.000 1.038 207 V CB -0.479 30.846 31.823 -0.830 0.000 0.651 207 V HN 0.633 nan 8.190 nan 0.000 0.450 208 D N -0.984 119.378 120.400 -0.063 0.000 2.323 208 D HA -0.053 4.587 4.640 -0.000 0.000 0.209 208 D C 2.144 178.449 176.300 0.009 0.000 0.973 208 D CA 0.562 54.585 54.000 0.039 0.000 0.874 208 D CB 0.150 41.042 40.800 0.154 0.000 0.930 208 D HN 0.407 nan 8.370 nan 0.000 0.521 209 K N 0.225 120.620 120.400 -0.008 0.000 2.186 209 K HA 0.090 4.410 4.320 -0.000 0.000 0.202 209 K C 2.170 178.750 176.600 -0.033 0.000 1.052 209 K CA 0.108 56.389 56.287 -0.010 0.000 0.965 209 K CB 0.259 32.755 32.500 -0.007 0.000 0.746 209 K HN 0.052 nan 8.250 nan 0.000 0.457 210 L N 0.794 121.978 121.223 -0.065 0.000 2.056 210 L HA -0.186 4.154 4.340 -0.000 0.000 0.207 210 L C 2.113 178.943 176.870 -0.066 0.000 1.078 210 L CA 1.050 55.845 54.840 -0.075 0.000 0.749 210 L CB -0.329 41.664 42.059 -0.110 0.000 0.901 210 L HN 0.237 nan 8.230 nan 0.000 0.433 211 N N 0.237 118.897 118.700 -0.066 0.000 2.166 211 N HA -0.184 4.556 4.740 -0.000 0.000 0.186 211 N C 1.763 177.251 175.510 -0.036 0.000 1.019 211 N CA 1.449 54.463 53.050 -0.061 0.000 0.856 211 N CB -0.029 38.427 38.487 -0.053 0.000 0.993 211 N HN 0.287 nan 8.380 nan 0.000 0.426 212 A N -0.085 122.723 122.820 -0.020 0.000 1.978 212 A HA -0.168 4.152 4.320 -0.000 0.000 0.220 212 A C 2.154 179.741 177.584 0.005 0.000 1.170 212 A CA 1.202 53.237 52.037 -0.003 0.000 0.636 212 A CB -0.547 18.454 19.000 0.002 0.000 0.810 212 A HN 0.363 nan 8.150 nan 0.000 0.448 213 Q N -0.309 119.487 119.800 -0.007 0.000 2.083 213 Q HA -0.125 4.215 4.340 -0.000 0.000 0.198 213 Q C 2.133 178.140 176.000 0.011 0.000 0.969 213 Q CA 1.671 57.474 55.803 -0.000 0.000 0.838 213 Q CB -0.280 28.447 28.738 -0.018 0.000 0.900 213 Q HN 0.782 nan 8.270 nan 0.000 0.436 214 K N 0.421 120.814 120.400 -0.012 0.000 2.074 214 K HA -0.172 4.148 4.320 -0.000 0.000 0.209 214 K C 1.557 178.182 176.600 0.040 0.000 1.048 214 K CA 1.501 57.779 56.287 -0.016 0.000 0.926 214 K CB 0.076 32.534 32.500 -0.071 0.000 0.713 214 K HN 0.128 nan 8.250 nan 0.000 0.444 215 N N 0.548 119.270 118.700 0.036 0.000 2.188 215 N HA -0.125 4.615 4.740 -0.000 0.000 0.184 215 N C 1.641 177.243 175.510 0.153 0.000 1.018 215 N CA 1.272 54.376 53.050 0.091 0.000 0.858 215 N CB -0.344 38.172 38.487 0.049 0.000 0.989 215 N HN 0.299 nan 8.380 nan 0.000 0.426 216 A N 0.837 123.715 122.820 0.097 0.000 1.873 216 A HA -0.060 4.260 4.320 -0.000 0.000 0.215 216 A C 2.515 180.172 177.584 0.122 0.000 1.186 216 A CA 1.209 53.300 52.037 0.090 0.000 0.616 216 A CB -0.832 18.200 19.000 0.055 0.000 0.823 216 A HN 0.083 nan 8.150 nan 0.000 0.442 217 V N -1.015 118.977 119.914 0.130 0.000 2.332 217 V HA -0.288 3.832 4.120 -0.000 0.000 0.248 217 V C 2.226 178.476 176.094 0.261 0.000 1.055 217 V CA 1.944 64.352 62.300 0.179 0.000 1.038 217 V CB -0.924 30.973 31.823 0.123 0.000 0.651 217 V HN 0.826 nan 8.190 nan 0.000 0.450 218 W N 1.422 122.731 121.300 0.015 0.000 2.352 218 W HA -0.225 4.435 4.660 -0.000 0.000 0.322 218 W C 2.437 178.933 176.519 -0.038 0.000 1.208 218 W CA 2.061 59.393 57.345 -0.021 0.000 1.286 218 W CB -0.465 28.977 29.460 -0.030 0.000 1.167 218 W HN 0.364 nan 8.180 nan 0.000 0.469 219 N N 0.805 119.566 118.700 0.100 0.000 2.094 219 N HA -0.270 4.470 4.740 -0.000 0.000 0.191 219 N C 1.608 177.040 175.510 -0.131 0.000 1.023 219 N CA 2.012 55.027 53.050 -0.058 0.000 0.857 219 N CB -1.165 37.351 38.487 0.047 0.000 1.013 219 N HN 0.441 nan 8.380 nan 0.000 0.426 220 E N 0.437 120.618 120.200 -0.031 0.000 2.086 220 E HA -0.252 4.098 4.350 -0.000 0.000 0.200 220 E C 1.898 178.365 176.600 -0.221 0.000 1.012 220 E CA 1.439 57.832 56.400 -0.011 0.000 0.812 220 E CB -0.068 29.733 29.700 0.168 0.000 0.743 220 E HN 0.180 nan 8.360 nan 0.000 0.453 221 M N -0.001 119.320 119.600 -0.466 0.000 2.080 221 M HA -0.189 4.291 4.480 -0.000 0.000 0.260 221 M C 1.960 177.890 176.300 -0.616 0.000 1.068 221 M CA 1.562 56.304 55.300 -0.930 0.000 1.109 221 M CB -0.124 31.893 32.600 -0.972 0.000 1.342 221 M HN 0.112 nan 8.290 nan 0.000 0.405 222 M N -0.693 118.537 119.600 -0.616 0.000 2.159 222 M HA -0.110 4.370 4.480 -0.000 0.000 0.263 222 M C 2.043 178.170 176.300 -0.288 0.000 1.063 222 M CA 1.749 56.748 55.300 -0.502 0.000 1.110 222 M CB -1.985 30.319 32.600 -0.494 0.000 1.374 222 M HN 0.298 nan 8.290 nan 0.000 0.411 223 T N 0.208 114.647 114.554 -0.190 0.000 2.951 223 T HA -0.097 4.253 4.350 -0.000 0.000 0.268 223 T C 1.491 176.165 174.700 -0.043 0.000 1.073 223 T CA 0.558 62.597 62.100 -0.103 0.000 1.134 223 T CB -0.452 68.389 68.868 -0.045 0.000 0.884 223 T HN 0.217 nan 8.240 nan 0.000 0.479 224 F N 3.081 122.909 119.950 -0.202 0.000 2.271 224 F HA -0.120 4.407 4.527 0.000 0.000 0.302 224 F C 1.122 176.897 175.800 -0.043 0.000 1.063 224 F CA 0.817 58.747 58.000 -0.117 0.000 1.362 224 F CB 0.037 38.896 39.000 -0.235 0.000 1.060 224 F HN 0.075 nan 8.300 nan 0.000 0.521 225 K N 0.548 120.835 120.400 -0.188 0.000 3.088 225 K HA 0.294 4.614 4.320 -0.000 0.000 0.193 225 K C -0.667 175.735 176.600 -0.330 0.000 1.176 225 K CA -0.896 55.189 56.287 -0.337 0.000 0.907 225 K CB -0.520 31.660 32.500 -0.535 0.000 1.139 225 K HN 0.076 nan 8.250 nan 0.000 0.597 226 L N 1.553 122.616 121.223 -0.266 0.000 3.260 226 L HA -0.320 4.020 4.340 -0.000 0.000 0.527 226 L C -0.761 175.909 176.870 -0.333 0.000 1.002 226 L CA 1.498 56.141 54.840 -0.328 0.000 1.246 226 L CB -0.199 41.551 42.059 -0.515 0.000 1.077 226 L HN 0.924 nan 8.230 nan 0.000 0.594 227 Q N 1.965 121.599 119.800 -0.277 0.000 1.500 227 Q HA 0.191 4.531 4.340 -0.000 0.000 0.146 227 Q C 0.427 176.305 176.000 -0.204 0.000 0.413 227 Q CA 0.522 56.157 55.803 -0.281 0.000 0.733 227 Q CB -0.444 28.124 28.738 -0.284 0.000 0.738 227 Q HN 0.795 nan 8.270 nan 0.000 0.148 248 E N 1.257 121.458 120.200 0.002 0.000 2.153 248 E HA -0.163 4.187 4.350 -0.000 0.000 0.194 248 E C 1.847 178.455 176.600 0.013 0.000 0.988 248 E CA 1.387 57.792 56.400 0.010 0.000 0.811 248 E CB 0.305 30.012 29.700 0.011 0.000 0.746 248 E HN 0.496 nan 8.360 nan 0.000 0.466 249 Q N -0.608 119.197 119.800 0.009 0.000 2.226 249 Q HA 0.070 4.410 4.340 -0.000 0.000 0.199 249 Q C 2.354 178.356 176.000 0.004 0.000 0.945 249 Q CA 0.279 56.090 55.803 0.014 0.000 0.861 249 Q CB -0.240 28.509 28.738 0.018 0.000 0.953 249 Q HN 0.161 nan 8.270 nan 0.000 0.490 250 I N 1.939 122.499 120.570 -0.017 0.000 2.099 250 I HA -0.297 3.873 4.170 -0.000 0.000 0.239 250 I C 1.868 177.948 176.117 -0.062 0.000 1.066 250 I CA 1.892 63.163 61.300 -0.048 0.000 1.324 250 I CB -0.121 37.838 38.000 -0.070 0.000 1.037 250 I HN 0.248 nan 8.210 nan 0.000 0.401 251 D N -0.058 120.309 120.400 -0.054 0.000 2.117 251 D HA -0.182 4.458 4.640 -0.000 0.000 0.197 251 D C 2.311 178.641 176.300 0.050 0.000 0.987 251 D CA 1.696 55.666 54.000 -0.051 0.000 0.829 251 D CB 0.062 40.849 40.800 -0.023 0.000 0.961 251 D HN 0.346 nan 8.370 nan 0.000 0.460 252 S N -0.748 114.983 115.700 0.051 0.000 2.387 252 S HA -0.126 4.344 4.470 -0.000 0.000 0.226 252 S C 1.992 176.642 174.600 0.083 0.000 1.026 252 S CA 1.193 59.438 58.200 0.075 0.000 0.972 252 S CB -0.565 62.663 63.200 0.045 0.000 0.814 252 S HN 0.237 nan 8.310 nan 0.000 0.477 253 S N 0.950 116.684 115.700 0.057 0.000 2.507 253 S HA 0.169 4.639 4.470 -0.000 0.000 0.235 253 S C 1.739 176.418 174.600 0.132 0.000 0.988 253 S CA 0.614 58.845 58.200 0.051 0.000 0.944 253 S CB -0.785 62.428 63.200 0.022 0.000 0.762 253 S HN 0.674 nan 8.310 nan 0.000 0.526 254 G N 1.199 110.104 108.800 0.175 0.000 2.559 254 G HA2 0.015 3.975 3.960 -0.000 0.000 0.209 254 G HA3 0.015 3.975 3.960 -0.000 0.000 0.209 254 G C 1.338 176.589 174.900 0.585 0.000 1.151 254 G CA 0.610 45.914 45.100 0.339 0.000 0.824 254 G HN 0.474 nan 8.290 nan 0.000 0.543 255 T N 1.734 116.554 114.554 0.444 0.000 2.802 255 T HA -0.170 4.180 4.350 -0.000 0.000 0.269 255 T C 2.534 177.335 174.700 0.168 0.000 1.062 255 T CA 1.314 63.599 62.100 0.309 0.000 1.133 255 T CB -0.262 68.715 68.868 0.181 0.000 0.852 255 T HN 0.054 nan 8.240 nan 0.000 0.485 256 V N 0.678 120.686 119.914 0.158 0.000 2.317 256 V HA -0.219 3.901 4.120 -0.000 0.000 0.251 256 V C 2.020 178.052 176.094 -0.104 0.000 1.065 256 V CA 1.873 64.157 62.300 -0.027 0.000 1.049 256 V CB -0.761 30.980 31.823 -0.137 0.000 0.651 256 V HN 0.441 nan 8.190 nan 0.000 0.450 257 F N -1.131 118.812 119.950 -0.011 0.000 2.094 257 F HA 0.023 4.550 4.527 -0.000 0.000 0.291 257 F C 2.196 177.733 175.800 -0.437 0.000 1.109 257 F CA 1.081 59.004 58.000 -0.129 0.000 1.221 257 F CB -0.900 38.179 39.000 0.133 0.000 1.014 257 F HN -0.052 nan 8.300 nan 0.000 0.473 258 L N 1.192 122.244 121.223 -0.285 0.000 2.021 258 L HA -0.340 4.000 4.340 -0.000 0.000 0.215 258 L C 2.646 179.266 176.870 -0.416 0.000 1.074 258 L CA 2.274 56.729 54.840 -0.641 0.000 0.760 258 L CB -0.584 41.132 42.059 -0.571 0.000 0.889 258 L HN 0.285 nan 8.230 nan 0.000 0.433 259 K N -0.925 119.333 120.400 -0.237 0.000 2.032 259 K HA -0.239 4.081 4.320 -0.000 0.000 0.209 259 K C 2.133 178.627 176.600 -0.178 0.000 1.048 259 K CA 1.977 58.153 56.287 -0.185 0.000 0.927 259 K CB -0.688 31.739 32.500 -0.122 0.000 0.712 259 K HN 0.217 nan 8.250 nan 0.000 0.441 260 S N 0.801 116.399 115.700 -0.170 0.000 2.374 260 S HA -0.172 4.298 4.470 -0.000 0.000 0.227 260 S C 2.097 176.639 174.600 -0.096 0.000 1.037 260 S CA 1.549 59.679 58.200 -0.117 0.000 1.024 260 S CB -0.215 62.922 63.200 -0.105 0.000 0.861 260 S HN 0.482 nan 8.310 nan 0.000 0.456 261 R N 0.506 120.893 120.500 -0.188 0.000 2.148 261 R HA 0.077 4.417 4.340 -0.000 0.000 0.223 261 R C 2.467 178.655 176.300 -0.187 0.000 1.088 261 R CA 1.496 57.495 56.100 -0.168 0.000 0.985 261 R CB -0.158 29.895 30.300 -0.412 0.000 0.880 261 R HN 0.589 nan 8.270 nan 0.000 0.451 262 E N 0.478 120.534 120.200 -0.239 0.000 2.072 262 E HA -0.148 4.202 4.350 -0.000 0.000 0.190 262 E C 1.624 178.164 176.600 -0.101 0.000 0.982 262 E CA 0.879 57.164 56.400 -0.193 0.000 0.803 262 E CB 0.100 29.680 29.700 -0.200 0.000 0.755 262 E HN 0.346 nan 8.360 nan 0.000 0.453 263 E N 1.018 121.167 120.200 -0.086 0.000 2.204 263 E HA -0.168 4.182 4.350 -0.000 0.000 0.195 263 E C 2.008 178.589 176.600 -0.031 0.000 0.990 263 E CA 0.902 57.269 56.400 -0.055 0.000 0.821 263 E CB -0.211 29.447 29.700 -0.070 0.000 0.750 263 E HN 0.224 nan 8.360 nan 0.000 0.477 264 A N 1.817 124.625 122.820 -0.020 0.000 1.832 264 A HA -0.174 4.146 4.320 -0.000 0.000 0.214 264 A C 2.656 180.241 177.584 0.001 0.000 1.200 264 A CA 1.424 53.463 52.037 0.003 0.000 0.610 264 A CB -1.174 17.863 19.000 0.062 0.000 0.842 264 A HN 0.358 nan 8.150 nan 0.000 0.444 265 C N -0.983 118.335 119.300 0.030 0.000 2.303 265 C HA -0.230 4.230 4.460 -0.000 0.000 0.273 265 C C 2.610 177.596 174.990 -0.006 0.000 1.154 265 C CA 1.588 60.615 59.018 0.015 0.000 1.784 265 C CB -1.550 26.197 27.740 0.013 0.000 1.993 265 C HN 0.784 nan 8.230 nan 0.000 0.430 266 E N 0.406 120.609 120.200 0.005 0.000 2.082 266 E HA -0.326 4.024 4.350 -0.000 0.000 0.215 266 E C 2.118 178.758 176.600 0.067 0.000 1.048 266 E CA 2.056 58.475 56.400 0.032 0.000 0.869 266 E CB -0.164 29.558 29.700 0.036 0.000 0.773 266 E HN 0.594 nan 8.360 nan 0.000 0.466 267 K N -0.068 120.381 120.400 0.082 0.000 2.074 267 K HA -0.185 4.135 4.320 -0.000 0.000 0.209 267 K C 2.206 178.873 176.600 0.111 0.000 1.048 267 K CA 1.808 58.181 56.287 0.142 0.000 0.926 267 K CB -0.275 32.322 32.500 0.162 0.000 0.713 267 K HN 0.310 nan 8.250 nan 0.000 0.444 268 I N 1.622 122.213 120.570 0.035 0.000 2.493 268 I HA -0.226 3.944 4.170 -0.000 0.000 0.254 268 I C 1.542 177.685 176.117 0.043 0.000 1.160 268 I CA 0.800 62.099 61.300 -0.003 0.000 1.445 268 I CB -0.415 37.415 38.000 -0.283 0.000 1.086 268 I HN 0.209 nan 8.210 nan 0.000 0.433 269 N N 0.969 119.692 118.700 0.038 0.000 2.396 269 N HA -0.116 4.624 4.740 -0.000 0.000 0.180 269 N C 1.480 177.037 175.510 0.079 0.000 1.028 269 N CA 0.854 53.939 53.050 0.059 0.000 0.893 269 N CB -0.120 38.390 38.487 0.039 0.000 0.967 269 N HN 0.458 nan 8.380 nan 0.000 0.440 270 E N 0.650 120.901 120.200 0.085 0.000 2.418 270 E HA -0.089 4.261 4.350 -0.000 0.000 0.197 270 E C 1.105 177.761 176.600 0.093 0.000 1.026 270 E CA 0.210 56.655 56.400 0.075 0.000 0.862 270 E CB -0.016 29.758 29.700 0.123 0.000 0.799 270 E HN 0.222 nan 8.360 nan 0.000 0.518 271 L N -0.330 120.981 121.223 0.146 0.000 2.737 271 L HA 0.057 4.397 4.340 -0.000 0.000 0.236 271 L C 0.332 177.372 176.870 0.284 0.000 1.219 271 L CA 0.117 55.077 54.840 0.200 0.000 1.021 271 L CB -0.529 41.675 42.059 0.241 0.000 1.291 271 L HN -0.043 nan 8.230 nan 0.000 0.470 272 Y N 0.271 120.623 120.300 0.087 0.000 3.651 272 Y HA -0.437 4.113 4.550 -0.000 0.000 0.418 272 Y C 2.010 177.954 175.900 0.074 0.000 1.085 272 Y CA 1.359 59.502 58.100 0.072 0.000 2.515 272 Y CB -1.818 36.683 38.460 0.069 0.000 0.884 272 Y HN 0.359 nan 8.280 nan 0.000 0.517 273 G N 1.242 110.211 108.800 0.282 0.000 2.845 273 G HA2 -0.004 3.956 3.960 -0.000 0.000 0.224 273 G HA3 -0.004 3.956 3.960 -0.000 0.000 0.224 273 G C 0.747 175.674 174.900 0.046 0.000 1.073 273 G CA 1.623 46.821 45.100 0.164 0.000 0.713 273 G HN 1.434 nan 8.290 nan 0.000 0.625 274 L N -4.793 116.477 121.223 0.078 0.000 2.935 274 L HA -0.243 4.097 4.340 -0.000 0.000 0.340 274 L C 0.130 177.001 176.870 0.002 0.000 1.039 274 L CA 0.777 55.642 54.840 0.042 0.000 1.216 274 L CB -1.833 40.240 42.059 0.024 0.000 1.046 274 L HN 1.431 nan 8.230 nan 0.000 0.445 275 N N -2.602 116.103 118.700 0.010 0.000 2.708 275 N HA -0.152 4.588 4.740 -0.000 0.000 0.255 275 N C 0.460 175.984 175.510 0.023 0.000 1.046 275 N CA 1.003 54.064 53.050 0.018 0.000 0.715 275 N CB -1.754 36.750 38.487 0.028 0.000 0.895 275 N HN 1.082 nan 8.380 nan 0.000 0.545 276 V N 0.907 120.826 119.914 0.009 0.000 2.343 276 V HA -0.346 3.774 4.120 -0.000 0.000 0.247 276 V C 2.255 178.330 176.094 -0.032 0.000 1.051 276 V CA 2.324 64.620 62.300 -0.007 0.000 1.036 276 V CB -0.843 30.974 31.823 -0.009 0.000 0.654 276 V HN 0.878 nan 8.190 nan 0.000 0.451 277 K N -0.773 119.610 120.400 -0.028 0.000 2.572 277 K HA -0.401 3.919 4.320 -0.000 0.000 0.165 277 K C 1.053 177.579 176.600 -0.123 0.000 0.810 277 K CA 2.661 58.914 56.287 -0.056 0.000 0.485 277 K CB -1.384 31.097 32.500 -0.031 0.000 0.724 277 K HN 0.336 nan 8.250 nan 0.000 0.811 278 V N -1.666 118.114 119.914 -0.223 0.000 0.644 278 V HA -0.163 3.957 4.120 -0.000 0.000 0.092 278 V C -0.718 175.147 176.094 -0.382 0.000 1.385 278 V CA 0.717 62.818 62.300 -0.332 0.000 3.247 278 V CB -1.361 30.319 31.823 -0.238 0.000 0.495 278 V HN 0.877 nan 8.190 nan 0.000 0.496 279 K N 0.088 120.341 120.400 -0.244 0.000 7.323 279 K HA -0.160 4.160 4.320 -0.000 0.000 0.689 279 K C -1.221 175.342 176.600 -0.062 0.000 2.565 279 K CA 0.916 57.119 56.287 -0.140 0.000 1.883 279 K CB -0.505 31.948 32.500 -0.079 0.000 1.982 279 K HN 0.434 nan 8.250 nan 0.000 0.295 280 F N 3.029 123.011 119.950 0.053 0.000 2.391 280 F HA 0.185 4.712 4.527 -0.000 0.000 0.359 280 F C 1.736 177.533 175.800 -0.004 0.000 1.122 280 F CA -0.421 57.607 58.000 0.048 0.000 1.120 280 F CB 1.062 40.075 39.000 0.021 0.000 1.142 280 F HN 0.548 nan 8.300 nan 0.000 0.483 281 R N 3.017 123.624 120.500 0.177 0.000 2.261 281 R HA -0.208 4.132 4.340 -0.000 0.000 0.236 281 R C -0.074 176.301 176.300 0.124 0.000 1.141 281 R CA 1.276 57.444 56.100 0.114 0.000 1.001 281 R CB -0.111 30.238 30.300 0.081 0.000 0.866 281 R HN 0.613 nan 8.270 nan 0.000 0.468 282 Y N 0.755 121.053 120.300 -0.002 0.000 2.545 282 Y HA 0.259 4.809 4.550 0.000 0.000 0.324 282 Y C -0.650 175.235 175.900 -0.024 0.000 1.220 282 Y CA -0.853 57.221 58.100 -0.043 0.000 1.290 282 Y CB 1.123 39.512 38.460 -0.119 0.000 1.355 282 Y HN 0.268 nan 8.280 nan 0.000 0.516 283 D N 2.186 121.599 120.400 -1.645 0.000 10.671 283 D HA -0.203 4.437 4.640 -0.000 0.000 0.320 283 D C 0.171 176.143 176.300 -0.547 0.000 3.127 283 D CA 0.901 54.244 54.000 -1.094 0.000 2.772 283 D CB -0.400 40.146 40.800 -0.423 0.000 1.214 283 D HN 0.870 nan 8.370 nan 0.000 0.940 284 I N -2.784 117.552 120.570 -0.389 0.000 5.021 284 I HA -0.378 3.792 4.170 -0.000 0.000 0.223 284 I C 0.784 176.790 176.117 -0.185 0.000 1.649 284 I CA 0.703 61.882 61.300 -0.203 0.000 1.443 284 I CB -1.639 36.283 38.000 -0.129 0.000 2.787 284 I HN 0.254 nan 8.210 nan 0.000 0.314 285 V N 0.000 119.744 119.914 -0.284 0.000 2.409 285 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 285 V CA 0.000 62.209 62.300 -0.152 0.000 1.235 285 V CB 0.000 31.740 31.823 -0.138 0.000 1.184 285 V HN 0.000 nan 8.190 nan 0.000 0.556