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 1gz9_1_A DATA FIRST_RESID 1 DATA SEQUENCE VETISFSFSE FEPGNDNLTL QGAALITQSG VLQLTKINQN GMPAWDSTGR DATA SEQUENCE TLYTKPVHMW DSTTGTVASF ETRFSFSIEQ PYTRPLPADG LVFFMGPTKS DATA SEQUENCE KPAQGYGYLG VFNNSKQDNS YQTLAVEFDT FSNPWDPPQV PHIGIDVNSI DATA SEQUENCE RSIKTQPFQL DNGQVANVVI KYDAPSKILH VVLVYPSSGA IYTIAEIVDV DATA SEQUENCE KQVLPDWVDV GLSGATGAQR DAAETHDVYS WSFQASLPE 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.113 176.094 0.031 0.000 1.182 1 V CA 0.000 62.311 62.300 0.018 0.000 1.235 1 V CB 0.000 31.829 31.823 0.010 0.000 1.184 2 E N 4.319 124.538 120.200 0.033 0.000 2.130 2 E HA 0.668 5.017 4.350 -0.001 0.000 0.284 2 E C -0.162 176.471 176.600 0.056 0.000 1.018 2 E CA 0.019 56.456 56.400 0.061 0.000 0.817 2 E CB 1.246 30.998 29.700 0.086 0.000 1.078 2 E HN 0.944 nan 8.360 nan 0.000 0.396 3 T N 1.935 116.530 114.554 0.068 0.000 2.930 3 T HA 0.687 5.037 4.350 -0.001 0.000 0.290 3 T C -0.303 174.458 174.700 0.100 0.000 1.052 3 T CA -0.901 61.237 62.100 0.063 0.000 1.017 3 T CB 1.334 70.220 68.868 0.030 0.000 1.137 3 T HN 0.474 nan 8.240 nan 0.000 0.511 4 I N 1.523 122.156 120.570 0.105 0.000 2.680 4 I HA 0.588 4.758 4.170 -0.001 0.000 0.291 4 I C -1.268 174.908 176.117 0.098 0.000 1.244 4 I CA -0.276 61.117 61.300 0.155 0.000 1.042 4 I CB 1.910 40.063 38.000 0.255 0.000 1.277 4 I HN 1.166 nan 8.210 nan 0.000 0.423 5 S N 6.035 121.769 115.700 0.058 0.000 2.579 5 S HA 0.890 5.359 4.470 -0.001 0.000 0.272 5 S C -1.066 173.506 174.600 -0.047 0.000 1.141 5 S CA -0.623 57.528 58.200 -0.082 0.000 0.843 5 S CB 2.178 65.308 63.200 -0.118 0.000 1.122 5 S HN 0.853 nan 8.310 nan 0.000 0.468 6 F N -1.736 118.062 119.950 -0.254 0.000 2.719 6 F HA 0.877 5.404 4.527 -0.001 0.000 0.309 6 F C -1.007 174.547 175.800 -0.410 0.000 1.138 6 F CA -0.701 57.056 58.000 -0.405 0.000 0.943 6 F CB 1.286 39.874 39.000 -0.686 0.000 1.304 6 F HN 0.844 nan 8.300 nan 0.000 0.445 7 S N 1.601 117.192 115.700 -0.181 0.000 2.603 7 S HA 0.729 5.199 4.470 -0.001 0.000 0.274 7 S C -2.142 172.295 174.600 -0.272 0.000 1.168 7 S CA -0.427 57.682 58.200 -0.152 0.000 0.963 7 S CB 0.462 63.594 63.200 -0.113 0.000 1.078 7 S HN 0.589 nan 8.310 nan 0.000 0.477 8 F N 3.311 123.317 119.950 0.094 0.000 2.347 8 F HA 0.398 4.925 4.527 -0.001 0.000 0.366 8 F C 1.512 177.231 175.800 -0.134 0.000 1.107 8 F CA -0.590 57.364 58.000 -0.078 0.000 1.058 8 F CB 1.800 40.630 39.000 -0.283 0.000 1.236 8 F HN 0.567 nan 8.300 nan 0.000 0.456 9 S N 0.629 116.359 115.700 0.050 0.000 2.402 9 S HA -0.061 4.409 4.470 -0.001 0.000 0.229 9 S C 0.647 175.254 174.600 0.013 0.000 1.021 9 S CA 1.156 59.379 58.200 0.038 0.000 0.974 9 S CB -0.194 63.026 63.200 0.032 0.000 0.800 9 S HN 0.719 nan 8.310 nan 0.000 0.484 10 E N -1.032 119.135 120.200 -0.056 0.000 2.447 10 E HA 0.606 4.955 4.350 -0.001 0.000 0.279 10 E C -1.505 174.944 176.600 -0.251 0.000 1.053 10 E CA -1.113 55.232 56.400 -0.092 0.000 0.840 10 E CB 0.066 29.806 29.700 0.067 0.000 1.409 10 E HN 0.126 nan 8.360 nan 0.000 0.461 11 F N 0.201 120.248 119.950 0.162 0.000 2.440 11 F HA 0.745 5.272 4.527 -0.001 0.000 0.328 11 F C 0.685 176.538 175.800 0.088 0.000 1.070 11 F CA -0.841 57.214 58.000 0.092 0.000 1.011 11 F CB 2.016 41.007 39.000 -0.016 0.000 1.226 11 F HN 0.701 nan 8.300 nan 0.000 0.491 12 E N 2.041 122.396 120.200 0.259 0.000 2.275 12 E HA 0.395 4.745 4.350 -0.001 0.000 0.270 12 E C -2.774 173.901 176.600 0.126 0.000 0.882 12 E CA -2.576 53.924 56.400 0.167 0.000 0.758 12 E CB 2.045 31.832 29.700 0.146 0.000 1.195 12 E HN 0.171 nan 8.360 nan 0.000 0.419 13 P HA 0.088 nan 4.420 nan 0.000 0.265 13 P C 0.322 177.652 177.300 0.050 0.000 1.193 13 P CA 1.157 64.288 63.100 0.053 0.000 0.765 13 P CB 0.666 32.390 31.700 0.040 0.000 0.823 14 G N 1.995 110.815 108.800 0.034 0.000 2.175 14 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.244 14 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.244 14 G C 0.444 175.371 174.900 0.045 0.000 0.982 14 G CA -0.410 44.708 45.100 0.030 0.000 0.641 14 G HN 0.686 nan 8.290 nan 0.000 0.527 15 N N 0.992 119.736 118.700 0.073 0.000 2.411 15 N HA 0.071 4.810 4.740 -0.001 0.000 0.261 15 N C 0.912 176.468 175.510 0.076 0.000 1.248 15 N CA 0.462 53.580 53.050 0.112 0.000 0.885 15 N CB 0.475 39.078 38.487 0.193 0.000 1.062 15 N HN 0.144 nan 8.380 nan 0.000 0.471 16 D N 2.171 122.610 120.400 0.065 0.000 2.221 16 D HA -0.105 4.534 4.640 -0.001 0.000 0.204 16 D C 0.619 176.907 176.300 -0.019 0.000 0.982 16 D CA 1.121 55.130 54.000 0.015 0.000 0.857 16 D CB 0.173 40.978 40.800 0.009 0.000 0.934 16 D HN 0.547 nan 8.370 nan 0.000 0.475 17 N N -0.269 118.459 118.700 0.048 0.000 2.336 17 N HA 0.084 4.824 4.740 -0.001 0.000 0.189 17 N C -0.098 175.378 175.510 -0.056 0.000 1.113 17 N CA 0.121 53.151 53.050 -0.034 0.000 0.858 17 N CB 1.099 39.702 38.487 0.194 0.000 0.970 17 N HN 0.222 nan 8.380 nan 0.000 0.471 18 L N 0.216 121.428 121.223 -0.019 0.000 2.386 18 L HA 0.361 4.701 4.340 -0.001 0.000 0.271 18 L C -0.176 176.652 176.870 -0.071 0.000 0.993 18 L CA -0.462 54.350 54.840 -0.048 0.000 0.819 18 L CB 2.400 44.410 42.059 -0.082 0.000 1.294 18 L HN -0.248 nan 8.230 nan 0.000 0.414 19 T N 3.901 118.413 114.554 -0.071 0.000 2.837 19 T HA 0.615 4.965 4.350 -0.001 0.000 0.285 19 T C -0.294 174.362 174.700 -0.074 0.000 0.984 19 T CA -0.282 61.775 62.100 -0.071 0.000 1.049 19 T CB 0.807 69.635 68.868 -0.066 0.000 0.947 19 T HN 0.252 nan 8.240 nan 0.000 0.472 20 L N 3.721 124.897 121.223 -0.079 0.000 2.341 20 L HA 0.541 4.881 4.340 -0.001 0.000 0.278 20 L C 0.044 176.864 176.870 -0.082 0.000 1.005 20 L CA -0.771 54.012 54.840 -0.094 0.000 0.818 20 L CB 1.655 43.655 42.059 -0.099 0.000 1.259 20 L HN 0.501 nan 8.230 nan 0.000 0.418 21 Q N 1.376 121.124 119.800 -0.088 0.000 2.413 21 Q HA 0.651 4.991 4.340 -0.001 0.000 0.276 21 Q C 0.356 176.298 176.000 -0.097 0.000 1.099 21 Q CA -0.320 55.433 55.803 -0.084 0.000 0.814 21 Q CB 2.677 31.370 28.738 -0.075 0.000 1.379 21 Q HN 0.801 nan 8.270 nan 0.000 0.436 22 G N 1.314 110.057 108.800 -0.095 0.000 2.583 22 G HA2 -0.395 3.564 3.960 -0.001 0.000 0.292 22 G HA3 -0.395 3.564 3.960 -0.001 0.000 0.292 22 G C 0.580 175.422 174.900 -0.096 0.000 1.203 22 G CA 0.289 45.327 45.100 -0.103 0.000 0.987 22 G HN 0.876 nan 8.290 nan 0.000 0.554 23 A N 0.510 123.270 122.820 -0.100 0.000 2.208 23 A HA 0.673 4.992 4.320 -0.001 0.000 0.209 23 A C 1.741 179.272 177.584 -0.088 0.000 1.161 23 A CA 1.731 53.715 52.037 -0.088 0.000 0.782 23 A CB -0.724 18.228 19.000 -0.081 0.000 0.816 23 A HN 2.419 nan 8.150 nan 0.000 0.477 24 A N 0.198 122.955 122.820 -0.105 0.000 2.498 24 A HA 0.497 4.816 4.320 -0.001 0.000 0.239 24 A C -0.124 177.388 177.584 -0.120 0.000 1.068 24 A CA 0.414 52.376 52.037 -0.125 0.000 0.766 24 A CB -0.328 18.578 19.000 -0.157 0.000 1.003 24 A HN 1.394 nan 8.150 nan 0.000 0.497 25 L N 0.054 121.198 121.223 -0.131 0.000 2.622 25 L HA 0.783 5.123 4.340 -0.001 0.000 0.258 25 L C -0.975 175.818 176.870 -0.129 0.000 0.996 25 L CA -0.631 54.142 54.840 -0.111 0.000 0.858 25 L CB 1.368 43.384 42.059 -0.072 0.000 1.449 25 L HN 0.499 nan 8.230 nan 0.000 0.411 26 I N 1.345 121.858 120.570 -0.096 0.000 2.354 26 I HA 0.547 4.716 4.170 -0.001 0.000 0.292 26 I C 0.406 176.519 176.117 -0.006 0.000 0.989 26 I CA -0.517 60.744 61.300 -0.064 0.000 1.188 26 I CB 2.092 40.075 38.000 -0.027 0.000 1.342 26 I HN 0.905 nan 8.210 nan 0.000 0.457 27 T N 1.772 116.338 114.554 0.019 0.000 2.899 27 T HA 0.165 4.515 4.350 -0.001 0.000 0.284 27 T C 0.811 175.549 174.700 0.063 0.000 1.004 27 T CA -0.672 61.450 62.100 0.038 0.000 1.043 27 T CB 1.522 70.419 68.868 0.047 0.000 1.013 27 T HN 0.479 nan 8.240 nan 0.000 0.518 28 Q N 0.832 120.665 119.800 0.055 0.000 2.291 28 Q HA -0.072 4.267 4.340 -0.001 0.000 0.206 28 Q C 2.434 178.480 176.000 0.076 0.000 0.976 28 Q CA 1.623 57.462 55.803 0.060 0.000 0.875 28 Q CB -0.465 28.301 28.738 0.047 0.000 0.927 28 Q HN 0.959 nan 8.270 nan 0.000 0.450 29 S N -1.328 114.422 115.700 0.084 0.000 2.607 29 S HA 0.146 4.616 4.470 -0.001 0.000 0.224 29 S C 1.329 176.012 174.600 0.138 0.000 0.969 29 S CA 0.620 58.882 58.200 0.102 0.000 0.927 29 S CB 0.151 63.413 63.200 0.104 0.000 0.772 29 S HN 0.439 nan 8.310 nan 0.000 0.533 30 G N -0.029 108.862 108.800 0.151 0.000 2.131 30 G HA2 -0.194 3.766 3.960 -0.001 0.000 0.223 30 G HA3 -0.194 3.766 3.960 -0.001 0.000 0.223 30 G C -0.123 174.959 174.900 0.303 0.000 0.990 30 G CA -0.081 45.145 45.100 0.211 0.000 0.671 30 G HN 0.649 nan 8.290 nan 0.000 0.521 31 V N 0.841 120.887 119.914 0.219 0.000 2.483 31 V HA 0.698 4.818 4.120 -0.001 0.000 0.295 31 V C 0.402 176.490 176.094 -0.010 0.000 1.035 31 V CA -0.853 61.537 62.300 0.151 0.000 0.896 31 V CB 1.794 33.660 31.823 0.072 0.000 0.986 31 V HN 0.498 nan 8.190 nan 0.000 0.447 32 L N 5.006 126.107 121.223 -0.203 0.000 2.259 32 L HA 0.434 4.773 4.340 -0.001 0.000 0.288 32 L C 0.067 176.755 176.870 -0.304 0.000 1.051 32 L CA 0.401 54.960 54.840 -0.467 0.000 0.824 32 L CB 0.809 42.212 42.059 -1.095 0.000 1.206 32 L HN 0.697 nan 8.230 nan 0.000 0.429 33 Q N 5.181 124.862 119.800 -0.198 0.000 2.406 33 Q HA 0.231 4.571 4.340 -0.001 0.000 0.242 33 Q C 0.853 176.778 176.000 -0.125 0.000 1.036 33 Q CA -0.191 55.536 55.803 -0.127 0.000 0.904 33 Q CB 1.434 30.131 28.738 -0.069 0.000 1.244 33 Q HN 0.817 nan 8.270 nan 0.000 0.478 34 L N 1.140 122.296 121.223 -0.112 0.000 2.093 34 L HA -0.087 4.253 4.340 -0.001 0.000 0.208 34 L C 1.171 178.008 176.870 -0.055 0.000 1.085 34 L CA 1.063 55.836 54.840 -0.113 0.000 0.755 34 L CB -0.113 41.877 42.059 -0.115 0.000 0.904 34 L HN 0.607 nan 8.230 nan 0.000 0.435 35 T N -3.363 111.206 114.554 0.025 0.000 2.908 35 T HA 0.276 4.626 4.350 -0.001 0.000 0.290 35 T C -0.366 174.350 174.700 0.026 0.000 1.034 35 T CA -0.958 61.170 62.100 0.047 0.000 1.010 35 T CB 2.232 71.210 68.868 0.182 0.000 1.068 35 T HN -0.069 nan 8.240 nan 0.000 0.481 36 K N 1.719 122.123 120.400 0.006 0.000 2.511 36 K HA 0.125 4.445 4.320 -0.001 0.000 0.280 36 K C -0.564 176.050 176.600 0.024 0.000 1.008 36 K CA -0.198 56.088 56.287 -0.002 0.000 1.050 36 K CB 0.109 32.593 32.500 -0.025 0.000 0.889 36 K HN 0.478 nan 8.250 nan 0.000 0.484 37 I N 4.771 125.352 120.570 0.018 0.000 2.355 37 I HA 0.154 4.323 4.170 -0.001 0.000 0.288 37 I C 0.282 176.419 176.117 0.033 0.000 0.999 37 I CA -0.802 60.518 61.300 0.034 0.000 1.163 37 I CB 0.950 38.966 38.000 0.026 0.000 1.316 37 I HN 0.689 nan 8.210 nan 0.000 0.454 38 N N 4.525 123.255 118.700 0.051 0.000 2.288 38 N HA 0.070 4.810 4.740 -0.001 0.000 0.237 38 N C 1.241 176.775 175.510 0.039 0.000 1.311 38 N CA -0.131 52.947 53.050 0.046 0.000 0.909 38 N CB 0.673 39.203 38.487 0.072 0.000 1.167 38 N HN 0.471 nan 8.380 nan 0.000 0.476 39 Q N 0.339 120.159 119.800 0.035 0.000 2.045 39 Q HA -0.247 4.093 4.340 -0.001 0.000 0.206 39 Q C 1.343 177.362 176.000 0.033 0.000 0.991 39 Q CA 1.985 57.806 55.803 0.029 0.000 0.851 39 Q CB -0.373 28.381 28.738 0.027 0.000 0.911 39 Q HN 0.617 nan 8.270 nan 0.000 0.418 40 N N 0.037 118.762 118.700 0.041 0.000 2.137 40 N HA -0.129 4.610 4.740 -0.001 0.000 0.190 40 N C 1.186 176.716 175.510 0.032 0.000 1.017 40 N CA 1.730 54.803 53.050 0.038 0.000 0.859 40 N CB -0.551 37.965 38.487 0.048 0.000 1.002 40 N HN 0.434 nan 8.380 nan 0.000 0.428 41 G N -2.496 106.326 108.800 0.037 0.000 2.173 41 G HA2 -0.123 3.836 3.960 -0.001 0.000 0.142 41 G HA3 -0.123 3.836 3.960 -0.001 0.000 0.142 41 G C -0.387 174.530 174.900 0.029 0.000 1.019 41 G CA -0.179 44.939 45.100 0.030 0.000 0.699 41 G HN 0.103 nan 8.290 nan 0.000 0.495 42 M N 1.564 121.194 119.600 0.051 0.000 2.318 42 M HA 0.416 4.895 4.480 -0.001 0.000 0.347 42 M C -2.381 173.998 176.300 0.131 0.000 1.175 42 M CA -2.704 52.640 55.300 0.074 0.000 1.075 42 M CB 0.990 33.670 32.600 0.134 0.000 1.614 42 M HN 0.010 nan 8.290 nan 0.000 0.456 43 P HA 0.276 nan 4.420 nan 0.000 0.276 43 P C -1.058 176.386 177.300 0.240 0.000 1.230 43 P CA -0.335 62.867 63.100 0.170 0.000 0.776 43 P CB 0.567 32.351 31.700 0.140 0.000 0.888 44 A N 5.237 128.152 122.820 0.158 0.000 2.327 44 A HA 0.513 4.833 4.320 -0.001 0.000 0.283 44 A C 0.357 178.038 177.584 0.163 0.000 1.127 44 A CA -0.813 51.308 52.037 0.139 0.000 0.810 44 A CB 0.141 19.150 19.000 0.014 0.000 1.066 44 A HN 0.654 nan 8.150 nan 0.000 0.492 45 W N 0.860 122.172 121.300 0.020 0.000 2.030 45 W HA 0.436 5.095 4.660 -0.001 0.000 0.360 45 W C -0.293 176.258 176.519 0.053 0.000 1.370 45 W CA -0.078 57.282 57.345 0.024 0.000 1.433 45 W CB -0.375 29.064 29.460 -0.035 0.000 1.204 45 W HN 0.803 nan 8.180 nan 0.000 0.649 46 D N 0.291 120.771 120.400 0.134 0.000 2.723 46 D HA -0.218 4.422 4.640 -0.001 0.000 0.236 46 D C -0.924 175.295 176.300 -0.136 0.000 1.138 46 D CA 1.365 55.349 54.000 -0.025 0.000 0.676 46 D CB -1.101 39.384 40.800 -0.526 0.000 1.069 46 D HN 0.494 nan 8.370 nan 0.000 0.430 47 S N -0.575 115.094 115.700 -0.051 0.000 2.513 47 S HA 0.797 5.266 4.470 -0.001 0.000 0.299 47 S C -0.632 173.915 174.600 -0.088 0.000 1.087 47 S CA -0.160 57.992 58.200 -0.081 0.000 1.012 47 S CB 1.644 64.824 63.200 -0.034 0.000 1.044 47 S HN 0.158 nan 8.310 nan 0.000 0.485 48 T N 2.762 117.239 114.554 -0.130 0.000 2.921 48 T HA 0.744 5.094 4.350 -0.001 0.000 0.297 48 T C -0.294 174.322 174.700 -0.140 0.000 1.013 48 T CA -0.695 61.314 62.100 -0.153 0.000 0.990 48 T CB 1.543 70.290 68.868 -0.200 0.000 1.023 48 T HN 0.850 nan 8.240 nan 0.000 0.447 49 G N 2.069 110.784 108.800 -0.143 0.000 2.718 49 G HA2 0.760 4.720 3.960 -0.001 0.000 0.295 49 G HA3 0.760 4.720 3.960 -0.001 0.000 0.295 49 G C -1.597 173.213 174.900 -0.149 0.000 1.421 49 G CA -0.933 44.086 45.100 -0.135 0.000 0.902 49 G HN 0.634 nan 8.290 nan 0.000 0.501 50 R N -0.405 120.016 120.500 -0.131 0.000 2.774 50 R HA 0.791 5.131 4.340 -0.001 0.000 0.272 50 R C -1.350 174.886 176.300 -0.107 0.000 1.000 50 R CA -0.901 55.138 56.100 -0.102 0.000 0.906 50 R CB 2.408 32.682 30.300 -0.044 0.000 1.227 50 R HN 0.535 nan 8.270 nan 0.000 0.468 51 T N 1.238 115.722 114.554 -0.117 0.000 2.900 51 T HA 0.671 5.021 4.350 -0.001 0.000 0.295 51 T C -1.340 173.331 174.700 -0.048 0.000 1.044 51 T CA -0.594 61.434 62.100 -0.120 0.000 0.995 51 T CB 0.966 69.704 68.868 -0.216 0.000 1.072 51 T HN 0.339 nan 8.240 nan 0.000 0.473 52 L N 3.407 124.636 121.223 0.009 0.000 2.370 52 L HA 0.543 4.883 4.340 -0.001 0.000 0.266 52 L C -0.955 175.984 176.870 0.116 0.000 1.002 52 L CA -1.345 53.525 54.840 0.050 0.000 0.818 52 L CB 1.894 43.949 42.059 -0.007 0.000 1.325 52 L HN 0.653 nan 8.230 nan 0.000 0.418 53 Y N 0.675 120.973 120.300 -0.004 0.000 2.411 53 Y HA 0.006 4.555 4.550 -0.001 0.000 0.333 53 Y C 1.576 177.403 175.900 -0.122 0.000 1.186 53 Y CA 0.131 58.120 58.100 -0.185 0.000 1.381 53 Y CB 1.367 39.577 38.460 -0.417 0.000 1.273 53 Y HN 0.773 nan 8.280 nan 0.000 0.546 54 T N 0.812 114.962 114.554 -0.674 0.000 2.995 54 T HA 0.035 4.384 4.350 -0.001 0.000 0.269 54 T C 0.200 174.671 174.700 -0.381 0.000 1.091 54 T CA 0.581 62.411 62.100 -0.450 0.000 1.128 54 T CB -0.110 68.530 68.868 -0.381 0.000 0.891 54 T HN 0.259 nan 8.240 nan 0.000 0.492 55 K N 2.820 122.926 120.400 -0.490 0.000 2.159 55 K HA 0.473 4.792 4.320 -0.001 0.000 0.266 55 K C -2.646 174.024 176.600 0.117 0.000 0.975 55 K CA -3.063 53.162 56.287 -0.103 0.000 0.865 55 K CB 1.237 33.758 32.500 0.036 0.000 1.087 55 K HN 0.177 nan 8.250 nan 0.000 0.446 56 P HA 0.199 nan 4.420 nan 0.000 0.274 56 P C -0.497 177.048 177.300 0.409 0.000 1.237 56 P CA -0.490 62.743 63.100 0.221 0.000 0.793 56 P CB 0.831 32.629 31.700 0.164 0.000 0.977 57 V N 1.684 121.803 119.914 0.341 0.000 2.555 57 V HA 0.207 4.326 4.120 -0.001 0.000 0.302 57 V C 0.313 176.410 176.094 0.006 0.000 1.038 57 V CA -0.637 61.801 62.300 0.230 0.000 0.887 57 V CB 0.959 32.860 31.823 0.129 0.000 0.991 57 V HN 0.613 nan 8.190 nan 0.000 0.434 58 H N 5.026 123.802 119.070 -0.490 0.000 2.846 58 H HA 0.222 4.778 4.556 -0.001 0.000 0.278 58 H C 0.571 175.607 175.328 -0.488 0.000 1.117 58 H CA -0.798 54.569 56.048 -1.134 0.000 1.406 58 H CB 0.901 29.845 29.762 -1.364 0.000 1.445 58 H HN 0.537 nan 8.280 nan 0.000 0.469 59 M N 4.989 124.425 119.600 -0.274 0.000 2.435 59 M HA 0.034 4.514 4.480 -0.001 0.000 0.265 59 M C -0.340 175.995 176.300 0.058 0.000 1.104 59 M CA 0.755 56.029 55.300 -0.044 0.000 1.140 59 M CB 0.077 32.729 32.600 0.087 0.000 1.372 59 M HN 0.614 nan 8.290 nan 0.000 0.456 60 W N -1.153 120.009 121.300 -0.230 0.000 3.479 60 W HA 0.380 5.040 4.660 -0.001 0.000 0.304 60 W C -1.737 174.599 176.519 -0.304 0.000 1.243 60 W CA -1.327 55.889 57.345 -0.214 0.000 1.202 60 W CB 0.391 29.817 29.460 -0.058 0.000 1.346 60 W HN -0.154 nan 8.180 nan 0.000 0.539 61 D N 2.393 122.804 120.400 0.017 0.000 2.347 61 D HA 0.109 4.748 4.640 -0.001 0.000 0.235 61 D C 1.347 177.829 176.300 0.304 0.000 1.149 61 D CA 0.165 54.170 54.000 0.009 0.000 0.850 61 D CB 1.532 42.311 40.800 -0.034 0.000 1.061 61 D HN 0.406 nan 8.370 nan 0.000 0.487 62 S N 2.010 117.884 115.700 0.289 0.000 2.653 62 S HA -0.057 4.413 4.470 -0.001 0.000 0.233 62 S C 1.167 175.923 174.600 0.260 0.000 0.970 62 S CA 0.524 58.976 58.200 0.419 0.000 0.947 62 S CB 0.199 63.575 63.200 0.293 0.000 0.771 62 S HN 0.437 nan 8.310 nan 0.000 0.538 63 T N 1.485 116.155 114.554 0.193 0.000 3.114 63 T HA 0.076 4.426 4.350 -0.001 0.000 0.240 63 T C 2.051 176.817 174.700 0.110 0.000 0.983 63 T CA 1.050 63.232 62.100 0.136 0.000 1.151 63 T CB -0.215 68.722 68.868 0.116 0.000 0.974 63 T HN 0.728 nan 8.240 nan 0.000 0.442 64 T N -0.882 113.733 114.554 0.103 0.000 3.051 64 T HA 0.368 4.717 4.350 -0.001 0.000 0.255 64 T C 1.830 176.574 174.700 0.073 0.000 1.085 64 T CA 1.102 63.246 62.100 0.074 0.000 1.109 64 T CB -0.064 68.838 68.868 0.056 0.000 0.921 64 T HN 0.566 nan 8.240 nan 0.000 0.488 65 G N 1.877 110.743 108.800 0.110 0.000 2.157 65 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.248 65 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.248 65 G C 0.260 175.203 174.900 0.071 0.000 0.979 65 G CA 0.341 45.494 45.100 0.089 0.000 0.650 65 G HN 1.150 nan 8.290 nan 0.000 0.529 66 T N -1.641 112.955 114.554 0.071 0.000 2.898 66 T HA 0.601 4.950 4.350 -0.001 0.000 0.301 66 T C 0.121 174.873 174.700 0.088 0.000 1.049 66 T CA -0.045 62.085 62.100 0.049 0.000 1.095 66 T CB 2.673 71.551 68.868 0.017 0.000 0.976 66 T HN 0.913 nan 8.240 nan 0.000 0.539 67 V N 1.343 121.310 119.914 0.088 0.000 2.656 67 V HA 0.692 4.811 4.120 -0.001 0.000 0.307 67 V C 0.512 176.693 176.094 0.144 0.000 1.051 67 V CA -1.298 61.096 62.300 0.156 0.000 0.893 67 V CB 1.527 33.454 31.823 0.174 0.000 0.999 67 V HN 1.344 nan 8.190 nan 0.000 0.426 68 A N 3.251 126.177 122.820 0.177 0.000 2.371 68 A HA 0.706 5.026 4.320 -0.001 0.000 0.257 68 A C 0.361 178.125 177.584 0.300 0.000 1.089 68 A CA -0.050 52.094 52.037 0.179 0.000 0.794 68 A CB 0.410 19.505 19.000 0.159 0.000 1.029 68 A HN 0.778 nan 8.150 nan 0.000 0.488 69 S N -0.082 115.736 115.700 0.196 0.000 2.578 69 S HA 0.829 5.299 4.470 -0.001 0.000 0.301 69 S C -0.692 174.018 174.600 0.183 0.000 1.091 69 S CA -0.289 57.997 58.200 0.143 0.000 1.032 69 S CB 0.959 64.139 63.200 -0.033 0.000 1.064 69 S HN 0.876 nan 8.310 nan 0.000 0.508 70 F N -0.336 119.633 119.950 0.032 0.000 2.685 70 F HA 0.837 5.364 4.527 -0.001 0.000 0.315 70 F C -0.943 174.718 175.800 -0.232 0.000 1.126 70 F CA -1.000 56.889 58.000 -0.185 0.000 0.950 70 F CB 1.316 40.196 39.000 -0.201 0.000 1.360 70 F HN 0.549 nan 8.300 nan 0.000 0.469 71 E N 0.449 120.559 120.200 -0.150 0.000 2.343 71 E HA 0.537 4.887 4.350 -0.001 0.000 0.278 71 E C -1.967 174.517 176.600 -0.193 0.000 0.910 71 E CA -0.653 55.633 56.400 -0.191 0.000 0.757 71 E CB 2.485 32.047 29.700 -0.230 0.000 1.218 71 E HN 0.939 nan 8.360 nan 0.000 0.435 72 T N 2.863 117.388 114.554 -0.048 0.000 2.933 72 T HA 0.597 4.947 4.350 -0.001 0.000 0.305 72 T C -1.513 173.236 174.700 0.082 0.000 1.092 72 T CA -0.569 61.556 62.100 0.042 0.000 1.008 72 T CB 0.982 69.961 68.868 0.185 0.000 1.102 72 T HN 0.468 nan 8.240 nan 0.000 0.469 73 R N 2.468 123.092 120.500 0.207 0.000 2.673 73 R HA 0.764 5.103 4.340 -0.001 0.000 0.281 73 R C -1.436 175.129 176.300 0.442 0.000 0.991 73 R CA -0.790 55.396 56.100 0.145 0.000 0.896 73 R CB 1.829 32.157 30.300 0.046 0.000 1.201 73 R HN 0.636 nan 8.270 nan 0.000 0.457 74 F N -1.990 118.096 119.950 0.227 0.000 2.668 74 F HA 0.638 5.165 4.527 -0.001 0.000 0.309 74 F C -1.066 174.846 175.800 0.187 0.000 1.117 74 F CA -1.000 57.167 58.000 0.279 0.000 0.951 74 F CB 1.817 40.970 39.000 0.255 0.000 1.323 74 F HN 0.186 nan 8.300 nan 0.000 0.451 75 S N 1.706 117.667 115.700 0.435 0.000 2.482 75 S HA 0.829 5.298 4.470 -0.001 0.000 0.303 75 S C -1.242 173.660 174.600 0.502 0.000 1.091 75 S CA -0.602 57.766 58.200 0.281 0.000 1.057 75 S CB 1.281 64.636 63.200 0.257 0.000 1.031 75 S HN 0.720 nan 8.310 nan 0.000 0.485 76 F N 0.084 120.209 119.950 0.292 0.000 2.664 76 F HA 0.904 5.430 4.527 -0.001 0.000 0.317 76 F C -0.581 175.410 175.800 0.317 0.000 1.108 76 F CA -1.043 57.112 58.000 0.259 0.000 0.957 76 F CB 1.124 40.222 39.000 0.164 0.000 1.365 76 F HN 0.477 nan 8.300 nan 0.000 0.475 77 S N 1.341 117.385 115.700 0.573 0.000 2.541 77 S HA 0.828 5.297 4.470 -0.001 0.000 0.280 77 S C -1.440 173.444 174.600 0.474 0.000 1.112 77 S CA -0.696 57.777 58.200 0.456 0.000 0.925 77 S CB 1.621 65.092 63.200 0.451 0.000 1.067 77 S HN 0.803 nan 8.310 nan 0.000 0.479 78 I N 1.729 122.560 120.570 0.436 0.000 2.447 78 I HA 0.446 4.615 4.170 -0.001 0.000 0.287 78 I C -0.425 175.804 176.117 0.187 0.000 1.023 78 I CA -0.322 61.147 61.300 0.281 0.000 1.083 78 I CB 1.933 40.155 38.000 0.369 0.000 1.245 78 I HN 0.829 nan 8.210 nan 0.000 0.434 79 E N 6.620 126.872 120.200 0.087 0.000 2.176 79 E HA 0.369 4.719 4.350 -0.001 0.000 0.267 79 E C -1.178 175.435 176.600 0.022 0.000 0.893 79 E CA -0.593 55.840 56.400 0.055 0.000 0.761 79 E CB 1.372 31.094 29.700 0.037 0.000 1.133 79 E HN 0.517 nan 8.360 nan 0.000 0.409 80 Q N 5.590 125.407 119.800 0.028 0.000 2.506 80 Q HA 0.229 4.568 4.340 -0.001 0.000 0.242 80 Q C -1.856 174.130 176.000 -0.024 0.000 1.060 80 Q CA -1.688 54.137 55.803 0.037 0.000 0.826 80 Q CB 1.683 30.461 28.738 0.067 0.000 1.169 80 Q HN 0.512 nan 8.270 nan 0.000 0.521 81 P HA -0.058 nan 4.420 nan 0.000 0.251 81 P C -0.579 176.504 177.300 -0.362 0.000 1.223 81 P CA 0.406 63.338 63.100 -0.279 0.000 0.796 81 P CB 0.392 31.855 31.700 -0.394 0.000 1.068 82 Y N 0.557 120.869 120.300 0.021 0.000 2.310 82 Y HA 0.182 4.732 4.550 -0.001 0.000 0.326 82 Y C 2.230 178.135 175.900 0.009 0.000 1.151 82 Y CA -0.069 58.039 58.100 0.013 0.000 1.195 82 Y CB 0.662 39.128 38.460 0.010 0.000 1.210 82 Y HN -0.210 nan 8.280 nan 0.000 0.483 83 T N -0.547 114.095 114.554 0.146 0.000 2.942 83 T HA 0.198 4.548 4.350 -0.001 0.000 0.265 83 T C 0.496 175.244 174.700 0.079 0.000 1.062 83 T CA 0.478 62.627 62.100 0.081 0.000 1.139 83 T CB 0.086 68.984 68.868 0.050 0.000 0.883 83 T HN 0.493 nan 8.240 nan 0.000 0.468 84 R N 1.011 121.567 120.500 0.093 0.000 2.668 84 R HA 0.459 4.798 4.340 -0.001 0.000 0.272 84 R C -2.811 173.491 176.300 0.004 0.000 1.019 84 R CA -1.924 54.200 56.100 0.040 0.000 0.894 84 R CB 2.012 32.318 30.300 0.009 0.000 1.228 84 R HN 0.113 nan 8.270 nan 0.000 0.460 85 P HA 0.194 nan 4.420 nan 0.000 0.323 85 P C -0.331 176.993 177.300 0.040 0.000 1.309 85 P CA -0.541 62.547 63.100 -0.021 0.000 0.739 85 P CB 0.603 32.261 31.700 -0.072 0.000 1.454 86 L N 1.034 122.302 121.223 0.076 0.000 2.485 86 L HA 0.167 4.506 4.340 -0.001 0.000 0.275 86 L C -1.561 175.412 176.870 0.171 0.000 1.207 86 L CA -1.560 53.360 54.840 0.134 0.000 0.855 86 L CB -0.320 41.857 42.059 0.197 0.000 1.114 86 L HN 0.314 nan 8.230 nan 0.000 0.485 87 P HA 0.332 nan 4.420 nan 0.000 0.274 87 P C -1.123 176.318 177.300 0.234 0.000 1.237 87 P CA -0.296 62.913 63.100 0.181 0.000 0.793 87 P CB 1.546 33.340 31.700 0.156 0.000 0.977 88 A N 0.861 123.796 122.820 0.192 0.000 2.601 88 A HA 0.421 4.740 4.320 -0.001 0.000 0.291 88 A C -0.223 177.496 177.584 0.226 0.000 1.075 88 A CA -0.433 51.710 52.037 0.176 0.000 0.671 88 A CB 0.779 19.733 19.000 -0.076 0.000 1.277 88 A HN 0.468 nan 8.150 nan 0.000 0.417 89 D N -0.508 120.025 120.400 0.221 0.000 2.469 89 D HA 0.418 5.058 4.640 -0.001 0.000 0.240 89 D C 0.767 177.148 176.300 0.136 0.000 1.087 89 D CA 1.591 55.680 54.000 0.149 0.000 0.876 89 D CB 1.499 42.352 40.800 0.088 0.000 1.160 89 D HN 1.437 nan 8.370 nan 0.000 0.497 90 G N 0.696 109.551 108.800 0.092 0.000 2.347 90 G HA2 0.254 4.214 3.960 -0.001 0.000 0.341 90 G HA3 0.254 4.214 3.960 -0.001 0.000 0.341 90 G C -1.808 172.935 174.900 -0.261 0.000 1.287 90 G CA -0.470 44.658 45.100 0.047 0.000 0.984 90 G HN 0.154 nan 8.290 nan 0.000 0.526 91 L N -2.690 118.486 121.223 -0.079 0.000 2.341 91 L HA 1.031 5.371 4.340 -0.001 0.000 0.254 91 L C -0.364 176.545 176.870 0.066 0.000 1.040 91 L CA -1.448 53.307 54.840 -0.142 0.000 0.837 91 L CB 1.722 43.659 42.059 -0.203 0.000 1.425 91 L HN 1.761 nan 8.230 nan 0.000 0.414 92 V N 0.388 120.331 119.914 0.049 0.000 3.077 92 V HA 0.605 4.725 4.120 -0.001 0.000 0.299 92 V C -1.828 174.389 176.094 0.205 0.000 1.276 92 V CA -0.472 61.952 62.300 0.207 0.000 0.993 92 V CB 2.143 34.034 31.823 0.114 0.000 1.076 92 V HN 0.905 nan 8.190 nan 0.000 0.434 93 F N 8.088 128.171 119.950 0.222 0.000 2.408 93 F HA 0.894 5.420 4.527 -0.001 0.000 0.344 93 F C -0.926 175.028 175.800 0.256 0.000 1.112 93 F CA -0.866 57.209 58.000 0.125 0.000 1.096 93 F CB 1.307 40.490 39.000 0.305 0.000 1.129 93 F HN 0.558 nan 8.300 nan 0.000 0.486 94 F N 4.952 124.317 119.950 -0.974 0.000 2.613 94 F HA 0.716 5.242 4.527 -0.001 0.000 0.314 94 F C -1.618 173.725 175.800 -0.761 0.000 1.075 94 F CA -1.762 55.820 58.000 -0.696 0.000 0.945 94 F CB 1.687 40.444 39.000 -0.405 0.000 1.310 94 F HN 0.562 nan 8.300 nan 0.000 0.467 95 M N 2.494 121.864 119.600 -0.382 0.000 2.263 95 M HA 0.773 5.253 4.480 -0.001 0.000 0.295 95 M C -0.956 175.321 176.300 -0.037 0.000 1.028 95 M CA -0.063 55.059 55.300 -0.296 0.000 0.921 95 M CB 1.869 34.355 32.600 -0.190 0.000 1.601 95 M HN 1.195 nan 8.290 nan 0.000 0.440 96 G N 3.722 112.518 108.800 -0.007 0.000 2.634 96 G HA2 0.583 4.543 3.960 -0.001 0.000 0.309 96 G HA3 0.583 4.543 3.960 -0.001 0.000 0.309 96 G C -3.482 171.459 174.900 0.069 0.000 1.299 96 G CA -0.931 44.215 45.100 0.076 0.000 0.798 96 G HN 0.388 nan 8.290 nan 0.000 0.490 97 P HA 0.165 nan 4.420 nan 0.000 0.266 97 P C 0.718 178.048 177.300 0.050 0.000 1.193 97 P CA 0.262 63.404 63.100 0.070 0.000 0.770 97 P CB 0.367 32.107 31.700 0.068 0.000 0.836 98 T N -1.076 113.502 114.554 0.040 0.000 2.813 98 T HA 0.393 4.742 4.350 -0.001 0.000 0.297 98 T C 0.892 175.591 174.700 -0.002 0.000 1.036 98 T CA 0.077 62.186 62.100 0.015 0.000 1.044 98 T CB -0.251 68.617 68.868 -0.001 0.000 0.993 98 T HN 0.643 nan 8.240 nan 0.000 0.535 99 K N -1.075 119.314 120.400 -0.018 0.000 3.160 99 K HA -0.156 4.164 4.320 -0.001 0.000 0.280 99 K C 0.437 177.029 176.600 -0.014 0.000 1.154 99 K CA 1.144 57.415 56.287 -0.027 0.000 0.822 99 K CB -2.669 29.809 32.500 -0.036 0.000 1.239 99 K HN 1.333 nan 8.250 nan 0.000 0.489 100 S N 0.012 115.716 115.700 0.006 0.000 2.549 100 S HA 0.510 4.979 4.470 -0.001 0.000 0.283 100 S C 0.044 174.640 174.600 -0.006 0.000 1.320 100 S CA 0.123 58.334 58.200 0.018 0.000 1.058 100 S CB 0.596 63.846 63.200 0.084 0.000 0.882 100 S HN 0.548 nan 8.310 nan 0.000 0.498 101 K N 3.717 124.095 120.400 -0.036 0.000 2.340 101 K HA 0.613 4.933 4.320 -0.001 0.000 0.244 101 K C -2.744 173.794 176.600 -0.103 0.000 0.973 101 K CA -2.126 54.125 56.287 -0.060 0.000 0.828 101 K CB 0.940 33.405 32.500 -0.059 0.000 1.226 101 K HN 0.321 nan 8.250 nan 0.000 0.437 102 P HA 0.044 nan 4.420 nan 0.000 0.264 102 P C -0.973 176.225 177.300 -0.170 0.000 1.183 102 P CA 0.152 63.147 63.100 -0.176 0.000 0.763 102 P CB 0.855 32.460 31.700 -0.159 0.000 0.807 103 A N 3.509 126.200 122.820 -0.214 0.000 3.204 103 A HA 0.314 4.633 4.320 -0.001 0.000 0.197 103 A C 0.102 177.595 177.584 -0.153 0.000 1.915 103 A CA -0.127 51.810 52.037 -0.166 0.000 0.878 103 A CB -0.050 18.838 19.000 -0.188 0.000 1.868 103 A HN 0.469 nan 8.150 nan 0.000 0.685 104 Q N -0.271 119.453 119.800 -0.127 0.000 2.354 104 Q HA 0.386 4.726 4.340 -0.001 0.000 0.244 104 Q C 0.602 176.570 176.000 -0.054 0.000 0.969 104 Q CA 0.480 56.221 55.803 -0.104 0.000 0.885 104 Q CB 0.718 29.369 28.738 -0.144 0.000 1.241 104 Q HN 0.791 nan 8.270 nan 0.000 0.461 105 G N 0.136 108.826 108.800 -0.184 0.000 2.666 105 G HA2 0.278 4.237 3.960 -0.001 0.000 0.207 105 G HA3 0.278 4.237 3.960 -0.001 0.000 0.207 105 G C -0.582 174.278 174.900 -0.066 0.000 1.481 105 G CA -0.148 44.789 45.100 -0.272 0.000 1.071 105 G HN 0.613 nan 8.290 nan 0.000 0.572 106 Y N -1.279 119.061 120.300 0.066 0.000 2.885 106 Y HA -0.314 4.236 4.550 -0.001 0.000 0.466 106 Y C 2.403 178.301 175.900 -0.002 0.000 1.189 106 Y CA 0.875 58.989 58.100 0.024 0.000 2.539 106 Y CB -1.643 36.847 38.460 0.050 0.000 1.224 106 Y HN 0.734 nan 8.280 nan 0.000 0.631 107 G N -1.318 107.569 108.800 0.145 0.000 2.586 107 G HA2 -0.120 3.840 3.960 -0.001 0.000 0.215 107 G HA3 -0.120 3.840 3.960 -0.001 0.000 0.215 107 G C 0.781 175.700 174.900 0.031 0.000 1.128 107 G CA 1.038 46.196 45.100 0.097 0.000 0.774 107 G HN 0.563 nan 8.290 nan 0.000 0.543 108 Y N -0.387 120.073 120.300 0.268 0.000 2.490 108 Y HA 0.337 4.887 4.550 -0.001 0.000 0.281 108 Y C 1.631 177.555 175.900 0.039 0.000 1.174 108 Y CA -0.610 57.567 58.100 0.128 0.000 1.295 108 Y CB 0.004 38.497 38.460 0.056 0.000 1.062 108 Y HN 0.002 nan 8.280 nan 0.000 0.522 109 L N -0.349 120.927 121.223 0.089 0.000 4.179 109 L HA -0.360 3.980 4.340 -0.001 0.000 0.418 109 L C 1.447 178.207 176.870 -0.183 0.000 1.168 109 L CA 0.806 55.616 54.840 -0.049 0.000 0.972 109 L CB -2.093 39.952 42.059 -0.024 0.000 2.005 109 L HN 0.533 nan 8.230 nan 0.000 0.935 110 G N -2.015 106.681 108.800 -0.173 0.000 2.162 110 G HA2 -0.296 3.664 3.960 -0.001 0.000 0.260 110 G HA3 -0.296 3.664 3.960 -0.001 0.000 0.260 110 G C 0.489 175.117 174.900 -0.454 0.000 0.976 110 G CA 0.430 45.361 45.100 -0.282 0.000 0.655 110 G HN 0.332 nan 8.290 nan 0.000 0.533 111 V N -1.365 118.242 119.914 -0.511 0.000 3.219 111 V HA 0.482 4.602 4.120 -0.001 0.000 0.240 111 V C 0.780 176.321 176.094 -0.922 0.000 1.222 111 V CA 0.957 62.726 62.300 -0.886 0.000 1.181 111 V CB 0.008 31.124 31.823 -1.177 0.000 0.941 111 V HN 0.205 nan 8.190 nan 0.000 0.471 112 F N 0.209 119.975 119.950 -0.307 0.000 2.541 112 F HA 0.512 5.039 4.527 -0.001 0.000 0.331 112 F C 1.163 176.847 175.800 -0.193 0.000 1.057 112 F CA -0.847 56.910 58.000 -0.405 0.000 0.975 112 F CB 0.881 39.575 39.000 -0.510 0.000 1.246 112 F HN -0.236 nan 8.300 nan 0.000 0.484 113 N N 0.431 119.218 118.700 0.146 0.000 2.368 113 N HA 0.019 4.758 4.740 -0.001 0.000 0.176 113 N C -0.305 174.988 175.510 -0.361 0.000 1.021 113 N CA 0.580 53.597 53.050 -0.056 0.000 0.888 113 N CB -0.284 38.242 38.487 0.066 0.000 0.995 113 N HN 0.755 nan 8.380 nan 0.000 0.437 114 N N -2.012 116.533 118.700 -0.259 0.000 3.439 114 N HA 0.129 4.869 4.740 -0.001 0.000 0.313 114 N C -0.289 175.151 175.510 -0.117 0.000 1.598 114 N CA -0.452 52.362 53.050 -0.394 0.000 0.830 114 N CB 0.325 38.718 38.487 -0.158 0.000 1.849 114 N HN -0.172 nan 8.380 nan 0.000 0.598 115 S N -2.143 113.530 115.700 -0.045 0.000 2.597 115 S HA 0.265 4.734 4.470 -0.001 0.000 0.224 115 S C -0.147 174.349 174.600 -0.174 0.000 0.955 115 S CA -0.338 57.704 58.200 -0.263 0.000 0.933 115 S CB -0.615 62.387 63.200 -0.329 0.000 0.788 115 S HN 0.436 nan 8.310 nan 0.000 0.488 116 K N 1.490 121.854 120.400 -0.061 0.000 2.098 116 K HA 0.296 4.616 4.320 -0.001 0.000 0.258 116 K C -0.146 176.456 176.600 0.004 0.000 0.973 116 K CA -0.608 55.663 56.287 -0.027 0.000 0.898 116 K CB 0.949 33.446 32.500 -0.004 0.000 1.057 116 K HN 0.287 nan 8.250 nan 0.000 0.447 117 Q N 1.790 121.585 119.800 -0.008 0.000 2.327 117 Q HA 0.000 4.340 4.340 -0.001 0.000 0.254 117 Q C -1.176 174.855 176.000 0.051 0.000 0.952 117 Q CA 0.283 56.101 55.803 0.025 0.000 0.884 117 Q CB 0.781 29.521 28.738 0.004 0.000 1.224 117 Q HN 0.445 nan 8.270 nan 0.000 0.422 118 D N 2.864 123.331 120.400 0.113 0.000 2.613 118 D HA 0.144 4.784 4.640 -0.001 0.000 0.230 118 D C -0.282 176.039 176.300 0.034 0.000 1.365 118 D CA -0.459 53.514 54.000 -0.045 0.000 0.976 118 D CB 0.958 41.528 40.800 -0.383 0.000 1.415 118 D HN 0.606 nan 8.370 nan 0.000 0.589 119 N N 1.016 119.734 118.700 0.029 0.000 2.443 119 N HA -0.098 4.642 4.740 -0.001 0.000 0.184 119 N C 1.282 176.831 175.510 0.064 0.000 1.037 119 N CA 0.552 53.644 53.050 0.069 0.000 0.896 119 N CB 0.210 38.725 38.487 0.047 0.000 0.959 119 N HN 0.246 nan 8.380 nan 0.000 0.442 120 S N 0.067 115.754 115.700 -0.021 0.000 2.481 120 S HA -0.010 4.460 4.470 -0.001 0.000 0.231 120 S C 1.255 175.864 174.600 0.015 0.000 0.996 120 S CA 0.122 58.303 58.200 -0.032 0.000 0.942 120 S CB -0.189 62.945 63.200 -0.109 0.000 0.768 120 S HN 0.345 nan 8.310 nan 0.000 0.520 121 Y N 1.750 122.101 120.300 0.085 0.000 2.224 121 Y HA -0.089 4.461 4.550 -0.001 0.000 0.289 121 Y C 1.383 177.342 175.900 0.100 0.000 1.146 121 Y CA 0.611 58.776 58.100 0.107 0.000 1.182 121 Y CB -0.653 37.939 38.460 0.221 0.000 0.983 121 Y HN 0.277 nan 8.280 nan 0.000 0.524 122 Q N 0.316 120.279 119.800 0.271 0.000 2.435 122 Q HA -0.203 4.136 4.340 -0.001 0.000 0.312 122 Q C -0.631 175.492 176.000 0.205 0.000 1.333 122 Q CA 0.887 56.816 55.803 0.210 0.000 0.883 122 Q CB -2.160 26.682 28.738 0.173 0.000 1.170 122 Q HN 0.264 nan 8.270 nan 0.000 0.443 123 T N 0.632 115.330 114.554 0.241 0.000 2.886 123 T HA 0.640 4.990 4.350 -0.001 0.000 0.292 123 T C -0.999 173.829 174.700 0.214 0.000 1.012 123 T CA -0.697 61.512 62.100 0.182 0.000 0.982 123 T CB 1.682 70.595 68.868 0.074 0.000 1.018 123 T HN 0.246 nan 8.240 nan 0.000 0.451 124 L N 3.003 124.330 121.223 0.174 0.000 2.346 124 L HA 0.937 5.276 4.340 -0.001 0.000 0.276 124 L C -0.917 176.081 176.870 0.213 0.000 1.006 124 L CA -0.446 54.518 54.840 0.206 0.000 0.817 124 L CB 1.071 43.246 42.059 0.194 0.000 1.272 124 L HN 0.834 nan 8.230 nan 0.000 0.421 125 A N 3.989 126.971 122.820 0.270 0.000 2.572 125 A HA 0.805 5.125 4.320 -0.001 0.000 0.295 125 A C -1.796 175.977 177.584 0.316 0.000 1.072 125 A CA -0.562 51.642 52.037 0.278 0.000 0.691 125 A CB 1.926 21.067 19.000 0.235 0.000 1.291 125 A HN 0.482 nan 8.150 nan 0.000 0.404 126 V N 2.627 122.776 119.914 0.392 0.000 2.376 126 V HA 0.405 4.525 4.120 -0.001 0.000 0.287 126 V C -0.066 176.140 176.094 0.187 0.000 1.015 126 V CA -0.358 62.120 62.300 0.296 0.000 0.834 126 V CB 1.087 33.172 31.823 0.436 0.000 1.001 126 V HN 1.017 nan 8.190 nan 0.000 0.428 127 E N 4.140 124.323 120.200 -0.028 0.000 2.222 127 E HA 0.673 5.023 4.350 -0.001 0.000 0.272 127 E C -1.556 174.753 176.600 -0.484 0.000 0.982 127 E CA -0.723 55.643 56.400 -0.057 0.000 0.842 127 E CB 1.771 31.511 29.700 0.068 0.000 1.144 127 E HN 0.406 nan 8.360 nan 0.000 0.397 128 F N 1.410 121.437 119.950 0.128 0.000 2.552 128 F HA 0.227 4.754 4.527 -0.001 0.000 0.369 128 F C -0.490 175.364 175.800 0.090 0.000 1.112 128 F CA -0.939 57.181 58.000 0.201 0.000 1.129 128 F CB 1.364 40.426 39.000 0.103 0.000 1.360 128 F HN 0.438 nan 8.300 nan 0.000 0.473 129 D N 1.385 121.769 120.400 -0.027 0.000 2.232 129 D HA 0.221 4.860 4.640 -0.001 0.000 0.242 129 D C 0.883 177.045 176.300 -0.229 0.000 1.093 129 D CA -0.129 53.761 54.000 -0.183 0.000 0.845 129 D CB 1.669 42.208 40.800 -0.435 0.000 1.124 129 D HN 0.527 nan 8.370 nan 0.000 0.467 130 T N 0.686 115.229 114.554 -0.017 0.000 3.054 130 T HA 0.225 4.574 4.350 -0.001 0.000 0.255 130 T C 0.325 175.077 174.700 0.086 0.000 1.035 130 T CA -0.418 61.694 62.100 0.021 0.000 0.941 130 T CB -0.165 68.784 68.868 0.134 0.000 1.026 130 T HN 0.250 nan 8.240 nan 0.000 0.533 131 F N 1.588 121.502 119.950 -0.061 0.000 2.547 131 F HA 0.626 5.152 4.527 -0.001 0.000 0.316 131 F C -0.415 175.332 175.800 -0.089 0.000 1.121 131 F CA -1.127 56.837 58.000 -0.060 0.000 0.911 131 F CB 2.266 41.237 39.000 -0.048 0.000 1.179 131 F HN -0.078 nan 8.300 nan 0.000 0.443 132 S N 5.157 120.406 115.700 -0.752 0.000 2.494 132 S HA 0.305 4.774 4.470 -0.001 0.000 0.312 132 S C -0.219 174.001 174.600 -0.633 0.000 1.121 132 S CA -0.379 57.512 58.200 -0.515 0.000 1.068 132 S CB -0.765 62.182 63.200 -0.421 0.000 1.141 132 S HN 0.766 nan 8.310 nan 0.000 0.527 133 N N 4.812 123.209 118.700 -0.506 0.000 2.347 133 N HA 0.291 5.031 4.740 -0.001 0.000 0.253 133 N C -1.760 173.296 175.510 -0.756 0.000 1.274 133 N CA -1.451 51.149 53.050 -0.749 0.000 0.941 133 N CB 0.193 37.598 38.487 -1.804 0.000 1.200 133 N HN 0.252 nan 8.380 nan 0.000 0.514 134 P HA -0.100 nan 4.420 nan 0.000 0.221 134 P C 0.016 177.248 177.300 -0.114 0.000 1.145 134 P CA 1.126 64.080 63.100 -0.244 0.000 0.795 134 P CB 0.006 31.680 31.700 -0.043 0.000 0.775 135 W N -2.425 118.882 121.300 0.011 0.000 3.220 135 W HA 0.381 5.041 4.660 -0.001 0.000 0.328 135 W C -0.351 176.157 176.519 -0.019 0.000 1.205 135 W CA -0.426 56.919 57.345 -0.001 0.000 1.773 135 W CB -0.667 28.796 29.460 0.006 0.000 1.086 135 W HN -0.279 nan 8.180 nan 0.000 0.622 136 D N 2.545 122.794 120.400 -0.251 0.000 2.332 136 D HA 0.255 4.895 4.640 -0.001 0.000 0.252 136 D C -1.925 174.278 176.300 -0.162 0.000 1.050 136 D CA -1.492 52.422 54.000 -0.143 0.000 0.970 136 D CB 1.229 41.925 40.800 -0.175 0.000 1.141 136 D HN -0.192 nan 8.370 nan 0.000 0.485 137 P HA 0.159 nan 4.420 nan 0.000 0.274 137 P C -2.052 175.141 177.300 -0.178 0.000 1.246 137 P CA -1.052 61.922 63.100 -0.211 0.000 0.795 137 P CB 0.612 32.132 31.700 -0.299 0.000 1.006 138 P HA -0.083 nan 4.420 nan 0.000 0.219 138 P C 0.083 177.333 177.300 -0.083 0.000 1.150 138 P CA 1.219 64.251 63.100 -0.114 0.000 0.814 138 P CB 0.254 31.899 31.700 -0.092 0.000 0.787 139 Q N 0.960 120.730 119.800 -0.050 0.000 2.297 139 Q HA 0.339 4.679 4.340 -0.001 0.000 0.267 139 Q C 0.018 176.060 176.000 0.070 0.000 1.006 139 Q CA -0.060 55.738 55.803 -0.008 0.000 0.896 139 Q CB 0.740 29.482 28.738 0.006 0.000 1.186 139 Q HN 0.053 nan 8.270 nan 0.000 0.392 140 V N 0.017 119.924 119.914 -0.010 0.000 2.876 140 V HA 0.753 4.873 4.120 -0.001 0.000 0.312 140 V C -2.610 173.383 176.094 -0.169 0.000 1.085 140 V CA -2.754 59.511 62.300 -0.058 0.000 0.945 140 V CB 1.506 33.278 31.823 -0.087 0.000 1.017 140 V HN 0.569 nan 8.190 nan 0.000 0.428 141 P HA 0.436 nan 4.420 nan 0.000 0.274 141 P C -1.020 176.029 177.300 -0.419 0.000 1.246 141 P CA 0.070 62.861 63.100 -0.515 0.000 0.795 141 P CB 0.274 31.378 31.700 -0.993 0.000 1.006 142 H N -1.298 117.698 119.070 -0.123 0.000 2.961 142 H HA 0.535 5.091 4.556 -0.001 0.000 0.371 142 H C -0.965 174.532 175.328 0.281 0.000 1.190 142 H CA -0.984 55.131 56.048 0.112 0.000 1.138 142 H CB 0.789 30.579 29.762 0.047 0.000 1.816 142 H HN 0.172 nan 8.280 nan 0.000 0.551 143 I N 1.213 122.008 120.570 0.376 0.000 2.440 143 I HA 0.473 4.643 4.170 -0.001 0.000 0.294 143 I C 0.640 176.822 176.117 0.108 0.000 0.995 143 I CA -0.369 60.932 61.300 0.000 0.000 1.306 143 I CB 1.739 39.691 38.000 -0.080 0.000 1.407 143 I HN 0.764 nan 8.210 nan 0.000 0.501 144 G N 5.791 114.597 108.800 0.009 0.000 2.620 144 G HA2 0.700 4.659 3.960 -0.001 0.000 0.301 144 G HA3 0.700 4.659 3.960 -0.001 0.000 0.301 144 G C -1.136 173.806 174.900 0.069 0.000 1.347 144 G CA -0.505 44.659 45.100 0.107 0.000 0.971 144 G HN 0.455 nan 8.290 nan 0.000 0.488 145 I N 1.853 122.481 120.570 0.097 0.000 2.330 145 I HA 0.250 4.419 4.170 -0.001 0.000 0.289 145 I C -1.011 175.177 176.117 0.118 0.000 1.001 145 I CA -0.708 60.667 61.300 0.126 0.000 1.193 145 I CB 1.731 39.808 38.000 0.129 0.000 1.345 145 I HN 0.231 nan 8.210 nan 0.000 0.461 146 D N 6.724 127.212 120.400 0.146 0.000 2.344 146 D HA 0.368 5.007 4.640 -0.001 0.000 0.239 146 D C -0.575 175.815 176.300 0.150 0.000 1.064 146 D CA -0.157 53.911 54.000 0.114 0.000 0.829 146 D CB 2.522 43.424 40.800 0.170 0.000 1.129 146 D HN 0.025 nan 8.370 nan 0.000 0.506 147 V N 3.933 123.897 119.914 0.083 0.000 2.349 147 V HA 0.203 4.322 4.120 -0.001 0.000 0.284 147 V C 0.255 176.405 176.094 0.093 0.000 1.014 147 V CA -0.839 61.532 62.300 0.119 0.000 0.826 147 V CB 0.877 32.761 31.823 0.101 0.000 1.009 147 V HN 0.541 nan 8.190 nan 0.000 0.431 148 N N 2.071 120.884 118.700 0.188 0.000 2.708 148 N HA -0.186 4.553 4.740 -0.001 0.000 0.251 148 N C -0.012 175.519 175.510 0.035 0.000 1.123 148 N CA 1.610 54.813 53.050 0.255 0.000 0.739 148 N CB -0.616 38.009 38.487 0.230 0.000 1.113 148 N HN 0.829 nan 8.380 nan 0.000 0.561 149 S N -1.160 114.254 115.700 -0.476 0.000 2.558 149 S HA 0.412 4.882 4.470 -0.001 0.000 0.277 149 S C 0.323 174.171 174.600 -1.254 0.000 1.143 149 S CA -0.692 57.020 58.200 -0.814 0.000 0.865 149 S CB 0.805 63.811 63.200 -0.323 0.000 1.102 149 S HN 0.019 nan 8.310 nan 0.000 0.454 150 I N 3.031 122.812 120.570 -1.315 0.000 3.001 150 I HA 0.238 4.407 4.170 -0.001 0.000 0.268 150 I C 0.864 176.713 176.117 -0.448 0.000 1.267 150 I CA 0.852 61.654 61.300 -0.830 0.000 1.472 150 I CB -0.182 37.391 38.000 -0.713 0.000 1.089 150 I HN 0.523 nan 8.210 nan 0.000 0.468 151 R N 1.090 121.348 120.500 -0.402 0.000 2.248 151 R HA 0.275 4.615 4.340 -0.001 0.000 0.337 151 R C 0.282 176.553 176.300 -0.047 0.000 1.106 151 R CA -0.196 55.841 56.100 -0.105 0.000 0.959 151 R CB 0.233 30.490 30.300 -0.071 0.000 1.075 151 R HN 0.177 nan 8.270 nan 0.000 0.480 152 S N 3.074 118.796 115.700 0.037 0.000 2.558 152 S HA -0.011 4.459 4.470 -0.001 0.000 0.288 152 S C 1.896 176.516 174.600 0.032 0.000 1.318 152 S CA -0.367 57.858 58.200 0.041 0.000 1.056 152 S CB 0.455 63.704 63.200 0.082 0.000 0.853 152 S HN 0.646 nan 8.310 nan 0.000 0.505 153 I N -0.972 119.621 120.570 0.038 0.000 2.928 153 I HA 0.287 4.456 4.170 -0.001 0.000 0.266 153 I C 0.601 176.744 176.117 0.043 0.000 1.234 153 I CA 0.733 62.056 61.300 0.039 0.000 1.483 153 I CB -0.030 37.998 38.000 0.048 0.000 1.097 153 I HN 0.382 nan 8.210 nan 0.000 0.455 154 K N 1.258 121.688 120.400 0.051 0.000 2.572 154 K HA 0.424 4.743 4.320 -0.001 0.000 0.263 154 K C -0.995 175.638 176.600 0.055 0.000 0.932 154 K CA -0.345 55.971 56.287 0.049 0.000 0.838 154 K CB 1.948 34.484 32.500 0.060 0.000 1.366 154 K HN 0.252 nan 8.250 nan 0.000 0.425 155 T N -0.156 114.421 114.554 0.039 0.000 2.883 155 T HA 0.551 4.901 4.350 -0.001 0.000 0.296 155 T C -1.312 173.435 174.700 0.077 0.000 1.117 155 T CA -0.790 61.341 62.100 0.051 0.000 1.006 155 T CB 1.878 70.703 68.868 -0.071 0.000 1.191 155 T HN 0.405 nan 8.240 nan 0.000 0.508 156 Q N 0.932 120.815 119.800 0.138 0.000 2.309 156 Q HA 0.511 4.850 4.340 -0.001 0.000 0.254 156 Q C -3.175 172.962 176.000 0.229 0.000 0.938 156 Q CA -1.670 54.235 55.803 0.169 0.000 0.789 156 Q CB 2.067 30.916 28.738 0.185 0.000 1.313 156 Q HN 0.429 nan 8.270 nan 0.000 0.438 157 P HA 0.264 nan 4.420 nan 0.000 0.269 157 P C -1.162 176.236 177.300 0.163 0.000 1.209 157 P CA 0.080 63.282 63.100 0.171 0.000 0.776 157 P CB 0.213 31.981 31.700 0.114 0.000 0.876 158 F N -0.759 119.100 119.950 -0.151 0.000 2.613 158 F HA 0.567 5.094 4.527 -0.001 0.000 0.310 158 F C -0.964 174.746 175.800 -0.150 0.000 1.085 158 F CA -1.332 56.329 58.000 -0.565 0.000 0.945 158 F CB 1.154 39.479 39.000 -1.126 0.000 1.298 158 F HN 0.026 nan 8.300 nan 0.000 0.455 159 Q N 2.953 122.847 119.800 0.157 0.000 2.243 159 Q HA 0.378 4.718 4.340 -0.001 0.000 0.252 159 Q C -0.790 175.345 176.000 0.224 0.000 0.909 159 Q CA -0.795 55.083 55.803 0.126 0.000 0.922 159 Q CB 2.180 31.032 28.738 0.190 0.000 1.215 159 Q HN 0.890 nan 8.270 nan 0.000 0.427 160 L N 2.279 123.538 121.223 0.060 0.000 2.426 160 L HA 0.112 4.452 4.340 -0.001 0.000 0.271 160 L C -0.154 176.706 176.870 -0.016 0.000 1.169 160 L CA 0.407 55.350 54.840 0.172 0.000 0.836 160 L CB 0.560 42.674 42.059 0.091 0.000 1.112 160 L HN 0.428 nan 8.230 nan 0.000 0.465 161 D N 3.439 123.655 120.400 -0.307 0.000 2.485 161 D HA 0.115 4.754 4.640 -0.001 0.000 0.229 161 D C -0.407 175.787 176.300 -0.177 0.000 1.101 161 D CA -0.426 53.306 54.000 -0.446 0.000 0.906 161 D CB 0.025 40.245 40.800 -0.967 0.000 1.019 161 D HN 0.440 nan 8.370 nan 0.000 0.516 162 N N 2.098 120.767 118.700 -0.051 0.000 2.236 162 N HA 0.030 4.769 4.740 -0.001 0.000 0.274 162 N C 1.439 176.966 175.510 0.029 0.000 1.339 162 N CA 1.753 54.814 53.050 0.018 0.000 0.845 162 N CB 0.257 38.747 38.487 0.006 0.000 1.091 162 N HN 0.680 nan 8.380 nan 0.000 0.489 163 G N 1.911 110.762 108.800 0.085 0.000 2.189 163 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.267 163 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.267 163 G C 0.026 174.990 174.900 0.106 0.000 0.975 163 G CA 0.315 45.471 45.100 0.094 0.000 0.644 163 G HN 0.630 nan 8.290 nan 0.000 0.537 164 Q N -0.140 119.720 119.800 0.100 0.000 2.260 164 Q HA 0.573 4.912 4.340 -0.001 0.000 0.238 164 Q C 0.594 176.718 176.000 0.206 0.000 0.948 164 Q CA -0.594 55.270 55.803 0.102 0.000 0.895 164 Q CB 1.671 30.410 28.738 0.001 0.000 1.218 164 Q HN 0.245 nan 8.270 nan 0.000 0.470 165 V N 1.272 121.253 119.914 0.111 0.000 2.508 165 V HA 0.409 4.528 4.120 -0.001 0.000 0.281 165 V C 0.121 176.175 176.094 -0.067 0.000 1.041 165 V CA -0.386 61.926 62.300 0.019 0.000 1.016 165 V CB 0.735 32.500 31.823 -0.098 0.000 0.984 165 V HN 0.794 nan 8.190 nan 0.000 0.478 166 A N 5.217 127.740 122.820 -0.495 0.000 2.325 166 A HA 0.759 5.078 4.320 -0.001 0.000 0.333 166 A C -0.269 176.937 177.584 -0.630 0.000 1.155 166 A CA -0.808 50.693 52.037 -0.894 0.000 0.814 166 A CB 0.719 18.717 19.000 -1.671 0.000 1.206 166 A HN 0.756 nan 8.150 nan 0.000 0.482 167 N N 0.462 118.889 118.700 -0.455 0.000 2.372 167 N HA 0.558 5.298 4.740 -0.001 0.000 0.291 167 N C -1.221 174.072 175.510 -0.361 0.000 1.024 167 N CA -0.249 52.618 53.050 -0.304 0.000 0.873 167 N CB 1.945 40.328 38.487 -0.173 0.000 1.206 167 N HN 0.306 nan 8.380 nan 0.000 0.486 168 V N 1.648 121.299 119.914 -0.439 0.000 2.680 168 V HA 0.546 4.666 4.120 -0.001 0.000 0.309 168 V C -0.312 175.565 176.094 -0.362 0.000 1.052 168 V CA -0.740 61.264 62.300 -0.492 0.000 0.908 168 V CB 2.270 33.484 31.823 -1.014 0.000 1.001 168 V HN 0.311 nan 8.190 nan 0.000 0.431 169 V N 5.822 125.614 119.914 -0.202 0.000 2.525 169 V HA 0.566 4.685 4.120 -0.001 0.000 0.299 169 V C -0.665 175.366 176.094 -0.104 0.000 1.034 169 V CA -0.323 61.893 62.300 -0.139 0.000 0.863 169 V CB 1.868 33.628 31.823 -0.106 0.000 0.999 169 V HN 0.706 nan 8.190 nan 0.000 0.423 170 I N 4.766 125.273 120.570 -0.104 0.000 2.466 170 I HA 0.542 4.711 4.170 -0.001 0.000 0.289 170 I C -0.327 175.662 176.117 -0.213 0.000 1.026 170 I CA -0.497 60.752 61.300 -0.085 0.000 1.078 170 I CB 1.967 39.992 38.000 0.040 0.000 1.249 170 I HN 0.450 nan 8.210 nan 0.000 0.429 171 K N 5.150 125.292 120.400 -0.430 0.000 2.371 171 K HA 0.475 4.795 4.320 -0.001 0.000 0.251 171 K C -1.724 174.531 176.600 -0.574 0.000 0.934 171 K CA -0.958 54.960 56.287 -0.615 0.000 0.798 171 K CB 2.961 34.955 32.500 -0.843 0.000 1.204 171 K HN 0.397 nan 8.250 nan 0.000 0.427 172 Y N 2.130 121.916 120.300 -0.857 0.000 2.331 172 Y HA 0.269 4.819 4.550 -0.001 0.000 0.334 172 Y C -1.278 174.423 175.900 -0.332 0.000 0.960 172 Y CA -0.927 56.807 58.100 -0.609 0.000 1.130 172 Y CB 1.222 39.109 38.460 -0.954 0.000 1.164 172 Y HN 0.506 nan 8.280 nan 0.000 0.458 173 D N 5.352 125.268 120.400 -0.805 0.000 2.392 173 D HA 0.350 4.990 4.640 -0.001 0.000 0.228 173 D C 0.656 176.506 176.300 -0.750 0.000 1.074 173 D CA 0.089 53.764 54.000 -0.542 0.000 0.838 173 D CB 2.005 42.655 40.800 -0.250 0.000 1.067 173 D HN 0.813 nan 8.370 nan 0.000 0.511 174 A N 4.767 127.300 122.820 -0.478 0.000 1.908 174 A HA -0.095 4.224 4.320 -0.001 0.000 0.218 174 A C -0.394 177.102 177.584 -0.146 0.000 1.181 174 A CA 1.301 53.200 52.037 -0.230 0.000 0.627 174 A CB -1.008 18.019 19.000 0.046 0.000 0.818 174 A HN 0.402 nan 8.150 nan 0.000 0.445 175 P HA -0.150 nan 4.420 nan 0.000 0.215 175 P C 1.821 179.067 177.300 -0.090 0.000 1.157 175 P CA 2.084 65.134 63.100 -0.084 0.000 0.868 175 P CB -0.136 31.518 31.700 -0.077 0.000 0.788 176 S N -1.875 113.746 115.700 -0.131 0.000 2.501 176 S HA 0.075 4.545 4.470 -0.001 0.000 0.220 176 S C 0.920 175.462 174.600 -0.097 0.000 0.997 176 S CA 0.201 58.336 58.200 -0.108 0.000 0.919 176 S CB -0.717 62.409 63.200 -0.122 0.000 0.778 176 S HN 0.061 nan 8.310 nan 0.000 0.523 177 K N 0.209 120.512 120.400 -0.162 0.000 3.281 177 K HA -0.116 4.204 4.320 -0.001 0.000 0.295 177 K C -0.826 175.771 176.600 -0.004 0.000 1.233 177 K CA 0.742 56.997 56.287 -0.053 0.000 0.866 177 K CB -2.003 30.547 32.500 0.083 0.000 1.265 177 K HN 0.544 nan 8.250 nan 0.000 0.482 178 I N 1.591 122.070 120.570 -0.152 0.000 2.331 178 I HA 0.172 4.341 4.170 -0.001 0.000 0.292 178 I C 0.054 176.223 176.117 0.088 0.000 0.998 178 I CA -0.977 60.318 61.300 -0.009 0.000 1.267 178 I CB 0.897 38.863 38.000 -0.057 0.000 1.386 178 I HN -0.027 nan 8.210 nan 0.000 0.476 179 L N 8.602 129.976 121.223 0.252 0.000 2.265 179 L HA 0.401 4.741 4.340 -0.001 0.000 0.289 179 L C -0.414 176.606 176.870 0.251 0.000 1.033 179 L CA -0.001 55.014 54.840 0.291 0.000 0.814 179 L CB 0.270 42.522 42.059 0.320 0.000 1.203 179 L HN 0.511 nan 8.230 nan 0.000 0.423 180 H N 4.211 123.300 119.070 0.031 0.000 2.529 180 H HA 0.714 5.269 4.556 -0.001 0.000 0.348 180 H C -1.382 173.969 175.328 0.040 0.000 1.079 180 H CA -1.144 54.919 56.048 0.026 0.000 1.198 180 H CB 1.146 30.901 29.762 -0.011 0.000 1.521 180 H HN 0.349 nan 8.280 nan 0.000 0.514 181 V N 3.275 123.281 119.914 0.153 0.000 2.604 181 V HA 0.429 4.549 4.120 -0.001 0.000 0.305 181 V C -0.182 175.979 176.094 0.111 0.000 1.043 181 V CA -0.837 61.529 62.300 0.111 0.000 0.888 181 V CB 1.915 33.825 31.823 0.145 0.000 0.995 181 V HN 0.667 nan 8.190 nan 0.000 0.429 182 V N 5.049 125.008 119.914 0.075 0.000 2.789 182 V HA 0.596 4.715 4.120 -0.001 0.000 0.311 182 V C -0.800 175.313 176.094 0.031 0.000 1.073 182 V CA -0.602 61.735 62.300 0.063 0.000 0.921 182 V CB 2.118 33.956 31.823 0.025 0.000 1.009 182 V HN 0.744 nan 8.190 nan 0.000 0.426 183 L N 4.666 125.919 121.223 0.050 0.000 2.381 183 L HA 0.854 5.193 4.340 -0.001 0.000 0.274 183 L C -1.361 175.490 176.870 -0.032 0.000 0.988 183 L CA -0.321 54.484 54.840 -0.059 0.000 0.824 183 L CB 1.890 43.876 42.059 -0.121 0.000 1.263 183 L HN 0.491 nan 8.230 nan 0.000 0.410 184 V N 4.426 124.248 119.914 -0.153 0.000 2.588 184 V HA 0.385 4.504 4.120 -0.001 0.000 0.304 184 V C -1.257 174.753 176.094 -0.140 0.000 1.042 184 V CA -0.528 61.722 62.300 -0.084 0.000 0.877 184 V CB 1.818 33.602 31.823 -0.066 0.000 0.996 184 V HN 0.509 nan 8.190 nan 0.000 0.425 185 Y N 5.826 126.131 120.300 0.008 0.000 2.491 185 Y HA 0.368 4.918 4.550 -0.001 0.000 0.334 185 Y C -1.721 174.169 175.900 -0.017 0.000 0.969 185 Y CA -2.260 55.836 58.100 -0.007 0.000 1.241 185 Y CB 1.740 40.239 38.460 0.065 0.000 1.105 185 Y HN 0.497 nan 8.280 nan 0.000 0.503 186 P HA -0.209 nan 4.420 nan 0.000 0.216 186 P C 1.645 178.979 177.300 0.057 0.000 1.150 186 P CA 2.139 65.273 63.100 0.057 0.000 0.837 186 P CB 0.305 32.016 31.700 0.019 0.000 0.786 187 S N -0.576 115.169 115.700 0.075 0.000 2.374 187 S HA -0.181 4.289 4.470 -0.001 0.000 0.227 187 S C 1.976 176.583 174.600 0.011 0.000 1.037 187 S CA 1.990 60.205 58.200 0.026 0.000 1.024 187 S CB -1.471 61.728 63.200 -0.002 0.000 0.861 187 S HN 0.308 nan 8.310 nan 0.000 0.456 188 S N -0.757 114.961 115.700 0.030 0.000 2.526 188 S HA 0.550 5.019 4.470 -0.001 0.000 0.220 188 S C 1.592 176.214 174.600 0.037 0.000 1.017 188 S CA 0.501 58.712 58.200 0.017 0.000 0.930 188 S CB 0.083 63.281 63.200 -0.004 0.000 0.856 188 S HN 1.528 nan 8.310 nan 0.000 0.497 189 G N 1.385 110.221 108.800 0.060 0.000 2.179 189 G HA2 -0.136 3.824 3.960 -0.001 0.000 0.260 189 G HA3 -0.136 3.824 3.960 -0.001 0.000 0.260 189 G C 0.343 175.259 174.900 0.027 0.000 0.977 189 G CA -0.025 45.096 45.100 0.036 0.000 0.641 189 G HN 1.341 nan 8.290 nan 0.000 0.533 190 A N -0.165 122.700 122.820 0.075 0.000 2.498 190 A HA 0.649 4.969 4.320 -0.001 0.000 0.239 190 A C 0.328 177.854 177.584 -0.098 0.000 1.068 190 A CA 0.588 52.619 52.037 -0.010 0.000 0.766 190 A CB 0.238 19.337 19.000 0.163 0.000 1.003 190 A HN 0.939 nan 8.150 nan 0.000 0.497 191 I N 1.393 121.748 120.570 -0.358 0.000 2.533 191 I HA 0.429 4.598 4.170 -0.001 0.000 0.290 191 I C -1.384 174.427 176.117 -0.511 0.000 1.056 191 I CA -0.323 60.817 61.300 -0.266 0.000 1.057 191 I CB 1.941 39.860 38.000 -0.136 0.000 1.240 191 I HN 0.669 nan 8.210 nan 0.000 0.423 192 Y N 2.675 122.999 120.300 0.041 0.000 2.499 192 Y HA 0.686 5.236 4.550 -0.001 0.000 0.347 192 Y C 0.184 176.112 175.900 0.047 0.000 0.987 192 Y CA -0.837 57.301 58.100 0.064 0.000 1.044 192 Y CB 2.501 41.011 38.460 0.084 0.000 1.245 192 Y HN 0.516 nan 8.280 nan 0.000 0.461 193 T N 1.034 115.708 114.554 0.201 0.000 2.933 193 T HA 0.812 5.161 4.350 -0.001 0.000 0.305 193 T C -1.297 173.487 174.700 0.141 0.000 1.092 193 T CA -0.656 61.529 62.100 0.141 0.000 1.008 193 T CB 1.873 70.795 68.868 0.090 0.000 1.102 193 T HN 0.774 nan 8.240 nan 0.000 0.469 194 I N 1.121 121.769 120.570 0.130 0.000 2.775 194 I HA 0.737 4.906 4.170 -0.001 0.000 0.295 194 I C -1.804 174.386 176.117 0.121 0.000 1.287 194 I CA -0.844 60.526 61.300 0.118 0.000 1.029 194 I CB 1.681 39.752 38.000 0.117 0.000 1.282 194 I HN 1.231 nan 8.210 nan 0.000 0.426 195 A N 4.932 127.815 122.820 0.104 0.000 2.572 195 A HA 0.893 5.213 4.320 -0.001 0.000 0.295 195 A C -1.490 176.151 177.584 0.095 0.000 1.072 195 A CA -0.394 51.710 52.037 0.113 0.000 0.691 195 A CB 2.109 21.157 19.000 0.080 0.000 1.291 195 A HN 0.673 nan 8.150 nan 0.000 0.404 196 E N 0.434 120.701 120.200 0.112 0.000 2.407 196 E HA 0.533 4.883 4.350 -0.001 0.000 0.279 196 E C -1.580 175.091 176.600 0.119 0.000 1.012 196 E CA -0.634 55.827 56.400 0.101 0.000 0.800 196 E CB 1.145 30.909 29.700 0.106 0.000 1.276 196 E HN 0.466 nan 8.360 nan 0.000 0.452 197 I N 2.544 123.174 120.570 0.100 0.000 2.416 197 I HA 0.297 4.466 4.170 -0.001 0.000 0.288 197 I C -0.333 175.873 176.117 0.148 0.000 1.051 197 I CA -0.434 60.933 61.300 0.112 0.000 1.375 197 I CB 0.581 38.625 38.000 0.073 0.000 1.407 197 I HN 0.280 nan 8.210 nan 0.000 0.516 198 V N 5.627 125.674 119.914 0.223 0.000 2.569 198 V HA 0.216 4.335 4.120 -0.001 0.000 0.301 198 V C -0.287 175.945 176.094 0.230 0.000 1.044 198 V CA -0.804 61.621 62.300 0.208 0.000 0.874 198 V CB 2.287 34.233 31.823 0.204 0.000 1.002 198 V HN 0.611 nan 8.190 nan 0.000 0.424 199 D N 3.713 124.193 120.400 0.133 0.000 2.468 199 D HA 0.182 4.822 4.640 -0.001 0.000 0.218 199 D C 1.153 177.483 176.300 0.050 0.000 1.155 199 D CA -0.157 53.905 54.000 0.104 0.000 0.924 199 D CB 1.642 42.469 40.800 0.045 0.000 1.029 199 D HN 0.416 nan 8.370 nan 0.000 0.515 200 V N 2.620 122.560 119.914 0.044 0.000 2.490 200 V HA -0.162 3.958 4.120 -0.001 0.000 0.250 200 V C 2.215 178.302 176.094 -0.012 0.000 1.061 200 V CA 1.274 63.573 62.300 -0.001 0.000 1.064 200 V CB -0.594 31.174 31.823 -0.092 0.000 0.670 200 V HN 0.362 nan 8.190 nan 0.000 0.461 201 K N -0.064 120.213 120.400 -0.206 0.000 2.097 201 K HA -0.204 4.115 4.320 -0.001 0.000 0.206 201 K C 2.345 178.637 176.600 -0.513 0.000 1.049 201 K CA 2.041 57.862 56.287 -0.776 0.000 0.933 201 K CB -0.122 31.937 32.500 -0.735 0.000 0.717 201 K HN 0.682 nan 8.250 nan 0.000 0.442 202 Q N -0.428 119.245 119.800 -0.212 0.000 2.137 202 Q HA -0.058 4.281 4.340 -0.001 0.000 0.198 202 Q C 2.043 178.051 176.000 0.013 0.000 0.960 202 Q CA 0.949 56.693 55.803 -0.098 0.000 0.847 202 Q CB 0.354 29.064 28.738 -0.047 0.000 0.915 202 Q HN 0.113 nan 8.270 nan 0.000 0.448 203 V N 0.784 120.729 119.914 0.052 0.000 2.379 203 V HA -0.045 4.074 4.120 -0.001 0.000 0.243 203 V C 1.186 177.388 176.094 0.180 0.000 1.035 203 V CA 0.981 63.349 62.300 0.113 0.000 1.035 203 V CB -0.069 31.818 31.823 0.106 0.000 0.673 203 V HN 0.169 nan 8.190 nan 0.000 0.457 204 L N 1.357 122.725 121.223 0.241 0.000 2.375 204 L HA 0.411 4.751 4.340 -0.001 0.000 0.268 204 L C -2.226 174.927 176.870 0.471 0.000 1.058 204 L CA -1.900 53.123 54.840 0.304 0.000 0.803 204 L CB 0.928 43.147 42.059 0.266 0.000 1.212 204 L HN 0.065 nan 8.230 nan 0.000 0.451 205 P HA 0.044 nan 4.420 nan 0.000 0.274 205 P C -0.478 176.760 177.300 -0.103 0.000 1.256 205 P CA -0.339 62.885 63.100 0.206 0.000 0.795 205 P CB 0.606 32.377 31.700 0.119 0.000 1.038 206 D N -1.105 118.907 120.400 -0.647 0.000 2.219 206 D HA -0.120 4.519 4.640 -0.001 0.000 0.205 206 D C -0.223 175.699 176.300 -0.630 0.000 0.970 206 D CA 1.088 54.265 54.000 -1.371 0.000 0.851 206 D CB -0.410 39.469 40.800 -1.535 0.000 0.943 206 D HN 0.337 nan 8.370 nan 0.000 0.488 207 W N 0.434 121.581 121.300 -0.255 0.000 2.702 207 W HA 0.498 5.157 4.660 -0.001 0.000 0.331 207 W C -0.416 176.054 176.519 -0.081 0.000 1.049 207 W CA -0.947 56.320 57.345 -0.129 0.000 1.230 207 W CB 1.965 31.327 29.460 -0.163 0.000 1.408 207 W HN -0.142 nan 8.180 nan 0.000 0.492 208 V N -0.726 119.291 119.914 0.172 0.000 3.102 208 V HA 0.643 4.762 4.120 -0.001 0.000 0.312 208 V C -1.084 175.043 176.094 0.056 0.000 1.135 208 V CA -1.012 61.338 62.300 0.082 0.000 1.022 208 V CB 2.102 33.934 31.823 0.016 0.000 1.056 208 V HN 0.340 nan 8.190 nan 0.000 0.436 209 D N 1.272 121.666 120.400 -0.010 0.000 2.181 209 D HA 0.680 5.319 4.640 -0.001 0.000 0.248 209 D C -0.297 175.877 176.300 -0.211 0.000 1.020 209 D CA 0.024 53.988 54.000 -0.060 0.000 0.891 209 D CB 1.974 42.746 40.800 -0.046 0.000 1.187 209 D HN 0.983 nan 8.370 nan 0.000 0.443 210 V N -0.908 118.863 119.914 -0.239 0.000 2.628 210 V HA 1.048 5.167 4.120 -0.001 0.000 0.306 210 V C 0.276 176.193 176.094 -0.294 0.000 1.045 210 V CA -0.517 61.550 62.300 -0.389 0.000 0.905 210 V CB 1.462 33.076 31.823 -0.348 0.000 0.997 210 V HN 0.599 nan 8.190 nan 0.000 0.436 211 G N 2.460 110.800 108.800 -0.767 0.000 2.606 211 G HA2 0.673 4.632 3.960 -0.001 0.000 0.300 211 G HA3 0.673 4.632 3.960 -0.001 0.000 0.300 211 G C -1.935 172.490 174.900 -0.792 0.000 1.360 211 G CA -0.961 43.746 45.100 -0.654 0.000 0.783 211 G HN 0.878 nan 8.290 nan 0.000 0.484 212 L N 0.127 121.064 121.223 -0.477 0.000 2.388 212 L HA 0.825 5.164 4.340 -0.001 0.000 0.264 212 L C -0.164 176.672 176.870 -0.056 0.000 0.998 212 L CA -0.928 53.696 54.840 -0.360 0.000 0.817 212 L CB 2.363 43.974 42.059 -0.746 0.000 1.338 212 L HN 0.616 nan 8.230 nan 0.000 0.414 213 S N 0.269 115.933 115.700 -0.059 0.000 2.546 213 S HA 0.909 5.379 4.470 -0.001 0.000 0.274 213 S C -0.881 173.591 174.600 -0.213 0.000 1.121 213 S CA -0.285 57.831 58.200 -0.140 0.000 0.887 213 S CB 2.057 65.105 63.200 -0.255 0.000 1.094 213 S HN 0.854 nan 8.310 nan 0.000 0.474 214 G N 0.883 109.533 108.800 -0.249 0.000 2.660 214 G HA2 0.852 4.812 3.960 -0.001 0.000 0.294 214 G HA3 0.852 4.812 3.960 -0.001 0.000 0.294 214 G C -1.322 173.368 174.900 -0.350 0.000 1.369 214 G CA -0.222 44.642 45.100 -0.394 0.000 0.912 214 G HN 1.189 nan 8.290 nan 0.000 0.479 215 A N 0.183 122.728 122.820 -0.459 0.000 2.574 215 A HA 0.917 5.236 4.320 -0.001 0.000 0.297 215 A C 0.015 177.593 177.584 -0.009 0.000 1.062 215 A CA -0.021 51.909 52.037 -0.178 0.000 0.686 215 A CB 1.469 20.398 19.000 -0.119 0.000 1.285 215 A HN 1.632 nan 8.150 nan 0.000 0.403 216 T N -0.606 114.031 114.554 0.138 0.000 2.922 216 T HA 0.795 5.145 4.350 -0.001 0.000 0.281 216 T C 0.729 175.588 174.700 0.267 0.000 1.005 216 T CA -0.082 62.167 62.100 0.248 0.000 0.982 216 T CB 1.297 70.320 68.868 0.259 0.000 1.158 216 T HN 1.514 nan 8.240 nan 0.000 0.566 217 G N -0.964 107.981 108.800 0.243 0.000 2.621 217 G HA2 0.492 4.452 3.960 -0.001 0.000 0.271 217 G HA3 0.492 4.452 3.960 -0.001 0.000 0.271 217 G C 0.778 175.826 174.900 0.246 0.000 1.236 217 G CA -0.494 44.705 45.100 0.165 0.000 0.958 217 G HN 1.089 nan 8.290 nan 0.000 0.512 218 A N -0.905 121.781 122.820 -0.223 0.000 2.278 218 A HA 0.380 4.699 4.320 -0.001 0.000 0.212 218 A C 0.866 178.411 177.584 -0.064 0.000 1.213 218 A CA 0.617 52.421 52.037 -0.389 0.000 0.840 218 A CB -0.484 17.863 19.000 -1.090 0.000 0.866 218 A HN 0.747 nan 8.150 nan 0.000 0.489 219 Q N -1.774 117.922 119.800 -0.173 0.000 2.511 219 Q HA 0.620 4.959 4.340 -0.001 0.000 0.289 219 Q C -0.586 174.704 176.000 -1.183 0.000 1.021 219 Q CA -1.278 54.144 55.803 -0.636 0.000 0.785 219 Q CB 0.860 29.341 28.738 -0.427 0.000 1.472 219 Q HN 0.041 nan 8.270 nan 0.000 0.411 220 R N 1.238 120.677 120.500 -1.767 0.000 2.494 220 R HA -0.071 4.268 4.340 -0.001 0.000 0.291 220 R C -0.624 175.124 176.300 -0.919 0.000 0.953 220 R CA 1.711 56.757 56.100 -1.757 0.000 1.098 220 R CB -0.447 29.266 30.300 -0.978 0.000 0.911 220 R HN 0.775 nan 8.270 nan 0.000 0.407 221 D N 1.184 121.122 120.400 -0.769 0.000 3.077 221 D HA -0.227 4.413 4.640 -0.001 0.000 0.217 221 D C -0.801 175.259 176.300 -0.401 0.000 1.162 221 D CA 1.691 55.249 54.000 -0.737 0.000 0.943 221 D CB -1.333 38.825 40.800 -1.071 0.000 1.122 221 D HN 0.648 nan 8.370 nan 0.000 0.413 222 A N -0.089 122.599 122.820 -0.220 0.000 2.922 222 A HA 0.625 4.944 4.320 -0.001 0.000 0.298 222 A C 0.618 178.243 177.584 0.069 0.000 1.588 222 A CA 0.802 52.797 52.037 -0.069 0.000 1.288 222 A CB 0.023 18.941 19.000 -0.137 0.000 1.130 222 A HN 0.536 nan 8.150 nan 0.000 0.557 223 A N 1.962 124.866 122.820 0.140 0.000 2.599 223 A HA 0.879 5.199 4.320 -0.001 0.000 0.290 223 A C -0.780 176.954 177.584 0.249 0.000 1.101 223 A CA -0.239 51.933 52.037 0.226 0.000 0.674 223 A CB 1.173 20.329 19.000 0.261 0.000 1.277 223 A HN 1.005 nan 8.150 nan 0.000 0.419 224 E N -0.900 119.386 120.200 0.143 0.000 2.422 224 E HA 0.542 4.892 4.350 -0.001 0.000 0.280 224 E C -0.734 175.743 176.600 -0.204 0.000 1.091 224 E CA -0.462 55.939 56.400 0.002 0.000 0.849 224 E CB 0.873 30.555 29.700 -0.029 0.000 1.353 224 E HN 0.953 nan 8.360 nan 0.000 0.449 225 T N -1.212 113.223 114.554 -0.199 0.000 2.882 225 T HA 0.416 4.766 4.350 -0.001 0.000 0.287 225 T C -0.380 174.027 174.700 -0.489 0.000 1.014 225 T CA -0.355 61.618 62.100 -0.212 0.000 1.049 225 T CB 0.438 69.278 68.868 -0.046 0.000 1.001 225 T HN 0.579 nan 8.240 nan 0.000 0.525 226 H N 0.221 119.318 119.070 0.046 0.000 2.429 226 H HA 0.355 4.911 4.556 -0.001 0.000 0.231 226 H C -1.082 174.221 175.328 -0.042 0.000 1.416 226 H CA -0.833 55.223 56.048 0.012 0.000 1.443 226 H CB 0.253 29.991 29.762 -0.039 0.000 1.591 226 H HN 0.560 nan 8.280 nan 0.000 0.507 227 D N 1.649 122.069 120.400 0.033 0.000 2.177 227 D HA 0.291 4.930 4.640 -0.001 0.000 0.247 227 D C -0.073 176.086 176.300 -0.235 0.000 1.063 227 D CA -0.430 53.484 54.000 -0.144 0.000 0.867 227 D CB 2.611 43.289 40.800 -0.202 0.000 1.168 227 D HN 0.122 nan 8.370 nan 0.000 0.445 228 V N 2.805 122.526 119.914 -0.321 0.000 2.495 228 V HA 0.171 4.290 4.120 -0.001 0.000 0.298 228 V C -0.114 175.918 176.094 -0.103 0.000 1.031 228 V CA -0.587 61.632 62.300 -0.135 0.000 0.871 228 V CB 1.385 33.156 31.823 -0.088 0.000 0.988 228 V HN 0.523 nan 8.190 nan 0.000 0.432 229 Y N 1.713 122.266 120.300 0.422 0.000 2.507 229 Y HA 0.296 4.846 4.550 -0.001 0.000 0.263 229 Y C 1.226 177.315 175.900 0.315 0.000 1.093 229 Y CA 0.370 58.692 58.100 0.370 0.000 1.285 229 Y CB 0.655 39.245 38.460 0.217 0.000 1.115 229 Y HN 0.738 nan 8.280 nan 0.000 0.533 230 S N -2.192 113.807 115.700 0.499 0.000 2.567 230 S HA 0.503 4.973 4.470 -0.001 0.000 0.270 230 S C -2.020 172.934 174.600 0.590 0.000 1.152 230 S CA -0.795 57.576 58.200 0.286 0.000 0.835 230 S CB 2.001 65.346 63.200 0.242 0.000 1.115 230 S HN 0.185 nan 8.310 nan 0.000 0.459 231 W N 2.212 123.727 121.300 0.357 0.000 3.615 231 W HA 0.657 5.317 4.660 -0.001 0.000 0.319 231 W C -1.353 175.469 176.519 0.505 0.000 1.172 231 W CA -0.160 57.505 57.345 0.534 0.000 1.240 231 W CB 1.463 31.344 29.460 0.702 0.000 1.313 231 W HN 1.303 nan 8.180 nan 0.000 0.487 232 S N 4.544 120.421 115.700 0.295 0.000 2.568 232 S HA 0.906 5.375 4.470 -0.001 0.000 0.293 232 S C -1.553 172.766 174.600 -0.468 0.000 1.089 232 S CA -0.640 57.460 58.200 -0.167 0.000 0.945 232 S CB 2.800 65.952 63.200 -0.080 0.000 1.077 232 S HN 0.683 nan 8.310 nan 0.000 0.485 233 F N 1.004 120.260 119.950 -1.157 0.000 2.641 233 F HA 0.689 5.216 4.527 -0.001 0.000 0.308 233 F C -1.532 173.827 175.800 -0.734 0.000 1.105 233 F CA -0.291 57.091 58.000 -1.029 0.000 0.964 233 F CB 2.122 40.109 39.000 -1.688 0.000 1.294 233 F HN 0.886 nan 8.300 nan 0.000 0.442 234 Q N 4.448 123.585 119.800 -1.105 0.000 2.281 234 Q HA 0.800 5.139 4.340 -0.001 0.000 0.263 234 Q C -2.272 173.323 176.000 -0.674 0.000 0.989 234 Q CA -0.479 54.942 55.803 -0.637 0.000 0.852 234 Q CB 2.044 30.560 28.738 -0.370 0.000 1.337 234 Q HN 1.005 nan 8.270 nan 0.000 0.418 235 A N 2.331 124.969 122.820 -0.304 0.000 2.435 235 A HA 0.933 5.253 4.320 -0.001 0.000 0.304 235 A C -1.082 176.501 177.584 -0.001 0.000 1.064 235 A CA -0.639 51.349 52.037 -0.082 0.000 0.727 235 A CB 2.257 21.335 19.000 0.130 0.000 1.284 235 A HN 0.617 nan 8.150 nan 0.000 0.415 236 S N 0.535 116.249 115.700 0.023 0.000 2.733 236 S HA 0.507 4.976 4.470 -0.001 0.000 0.294 236 S C -1.403 173.211 174.600 0.023 0.000 1.149 236 S CA -0.332 57.876 58.200 0.013 0.000 1.034 236 S CB 1.141 64.335 63.200 -0.010 0.000 1.015 236 S HN 0.833 nan 8.310 nan 0.000 0.486 237 L N 5.891 127.116 121.223 0.004 0.000 2.280 237 L HA 0.623 4.962 4.340 -0.001 0.000 0.287 237 L C -2.762 174.096 176.870 -0.019 0.000 1.023 237 L CA -1.916 52.909 54.840 -0.025 0.000 0.819 237 L CB 0.733 42.722 42.059 -0.116 0.000 1.212 237 L HN 0.279 nan 8.230 nan 0.000 0.420 238 P HA 0.174 nan 4.420 nan 0.000 0.269 238 P C -0.959 176.338 177.300 -0.004 0.000 1.209 238 P CA 0.047 63.146 63.100 -0.003 0.000 0.776 238 P CB 0.631 32.331 31.700 0.001 0.000 0.876 239 E N 0.000 120.203 120.200 0.006 0.000 2.725 239 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 239 E CA 0.000 56.408 56.400 0.014 0.000 0.976 239 E CB 0.000 29.714 29.700 0.023 0.000 0.812 239 E HN 0.000 nan 8.360 nan 0.000 0.440