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 1v00_1_D DATA FIRST_RESID 1 DATA SEQUENCE VETISFSFSE FEPGNNDLTL QGAAIITQSG VLQLTKINQN GMPAWDSTGR DATA SEQUENCE TLYTKPVHIW DMTTGTVASF ETRFSFSIEQ PYTRPLPADG LVFFMGPTKS DATA SEQUENCE KPAQGYGYLG VFNNSKQDNS YQTLAVEFDT FSNPWDPPQV PHIGIDVNSI DATA SEQUENCE RSIKTQPFQL DNGQVANVVI KYDASSKILL AVLVYPSSGA IYTIAEIVDV DATA SEQUENCE KQVLPEWVDV GLSGATGAQR DAAETHDVYS WSFHASLPET 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 62.313 62.300 0.022 0.000 1.235 1 V CB 0.000 31.837 31.823 0.023 0.000 1.184 2 E N 2.534 122.744 120.200 0.017 0.000 2.109 2 E HA 0.582 4.931 4.350 -0.000 0.000 0.278 2 E C -0.273 176.339 176.600 0.020 0.000 0.954 2 E CA 0.392 56.815 56.400 0.039 0.000 0.779 2 E CB 1.277 31.012 29.700 0.057 0.000 1.093 2 E HN 0.747 nan 8.360 nan 0.000 0.401 3 T N 1.878 116.460 114.554 0.047 0.000 2.930 3 T HA 0.718 5.067 4.350 -0.000 0.000 0.290 3 T C -0.230 174.522 174.700 0.086 0.000 1.052 3 T CA -0.871 61.245 62.100 0.027 0.000 1.017 3 T CB 1.397 70.310 68.868 0.076 0.000 1.137 3 T HN 0.483 nan 8.240 nan 0.000 0.511 4 I N 1.089 121.707 120.570 0.080 0.000 2.787 4 I HA 0.600 4.770 4.170 -0.000 0.000 0.294 4 I C -1.458 174.767 176.117 0.180 0.000 1.365 4 I CA -0.269 61.137 61.300 0.177 0.000 1.029 4 I CB 2.017 40.166 38.000 0.248 0.000 1.313 4 I HN 1.216 nan 8.210 nan 0.000 0.431 5 S N 5.497 121.309 115.700 0.186 0.000 2.567 5 S HA 0.835 5.304 4.470 -0.000 0.000 0.270 5 S C -1.232 173.385 174.600 0.028 0.000 1.152 5 S CA -0.690 57.555 58.200 0.074 0.000 0.835 5 S CB 1.978 65.260 63.200 0.137 0.000 1.115 5 S HN 0.918 nan 8.310 nan 0.000 0.459 6 F N -1.618 118.226 119.950 -0.178 0.000 2.693 6 F HA 0.896 5.423 4.527 -0.000 0.000 0.309 6 F C -0.898 174.692 175.800 -0.351 0.000 1.129 6 F CA -0.745 57.045 58.000 -0.349 0.000 0.948 6 F CB 1.413 40.039 39.000 -0.623 0.000 1.315 6 F HN 0.837 nan 8.300 nan 0.000 0.447 7 S N 1.775 117.400 115.700 -0.125 0.000 2.689 7 S HA 0.680 5.150 4.470 -0.000 0.000 0.274 7 S C -2.104 172.355 174.600 -0.235 0.000 1.176 7 S CA -0.373 57.768 58.200 -0.099 0.000 1.014 7 S CB 0.224 63.369 63.200 -0.092 0.000 1.071 7 S HN 0.561 nan 8.310 nan 0.000 0.478 8 F N 3.679 123.718 119.950 0.147 0.000 2.332 8 F HA 0.304 4.831 4.527 -0.000 0.000 0.368 8 F C 1.685 177.426 175.800 -0.097 0.000 1.110 8 F CA -0.633 57.364 58.000 -0.005 0.000 1.087 8 F CB 1.716 40.676 39.000 -0.068 0.000 1.235 8 F HN 0.682 nan 8.300 nan 0.000 0.470 9 S N 1.105 116.836 115.700 0.053 0.000 2.453 9 S HA 0.018 4.488 4.470 -0.000 0.000 0.231 9 S C 0.249 174.835 174.600 -0.024 0.000 1.005 9 S CA 0.674 58.890 58.200 0.027 0.000 0.949 9 S CB -0.500 62.715 63.200 0.024 0.000 0.774 9 S HN 0.761 nan 8.310 nan 0.000 0.510 10 E N -1.223 118.916 120.200 -0.103 0.000 2.439 10 E HA 0.578 4.928 4.350 -0.000 0.000 0.279 10 E C -1.739 174.681 176.600 -0.300 0.000 1.077 10 E CA -1.171 55.115 56.400 -0.190 0.000 0.849 10 E CB 0.224 29.939 29.700 0.025 0.000 1.408 10 E HN 0.097 nan 8.360 nan 0.000 0.457 11 F N 0.555 120.609 119.950 0.173 0.000 2.458 11 F HA 0.426 4.953 4.527 -0.000 0.000 0.330 11 F C -0.127 175.728 175.800 0.092 0.000 1.082 11 F CA -0.607 57.455 58.000 0.103 0.000 0.995 11 F CB 1.895 40.904 39.000 0.016 0.000 1.170 11 F HN 0.506 nan 8.300 nan 0.000 0.478 12 E N 1.575 121.937 120.200 0.269 0.000 2.246 12 E HA 0.542 4.892 4.350 -0.000 0.000 0.266 12 E C -3.095 173.582 176.600 0.128 0.000 0.880 12 E CA -2.540 53.963 56.400 0.172 0.000 0.762 12 E CB 1.762 31.552 29.700 0.150 0.000 1.180 12 E HN 0.177 nan 8.360 nan 0.000 0.416 13 P HA 0.090 nan 4.420 nan 0.000 0.266 13 P C 0.798 178.126 177.300 0.047 0.000 1.195 13 P CA 1.271 64.403 63.100 0.052 0.000 0.768 13 P CB 0.742 32.466 31.700 0.040 0.000 0.838 14 G N 1.890 110.707 108.800 0.029 0.000 2.253 14 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.251 14 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.251 14 G C 0.518 175.439 174.900 0.036 0.000 0.998 14 G CA 0.043 45.158 45.100 0.025 0.000 0.621 14 G HN 0.770 nan 8.290 nan 0.000 0.524 15 N N 1.718 120.455 118.700 0.062 0.000 2.411 15 N HA 0.089 4.828 4.740 -0.000 0.000 0.265 15 N C 1.211 176.755 175.510 0.058 0.000 1.266 15 N CA 0.715 53.820 53.050 0.091 0.000 0.889 15 N CB 0.117 38.706 38.487 0.171 0.000 1.069 15 N HN 0.349 nan 8.380 nan 0.000 0.476 16 N N 2.780 121.506 118.700 0.042 0.000 2.512 16 N HA -0.091 4.649 4.740 -0.000 0.000 0.183 16 N C -0.084 175.414 175.510 -0.020 0.000 1.073 16 N CA 0.460 53.510 53.050 0.001 0.000 0.911 16 N CB 0.156 38.638 38.487 -0.010 0.000 0.964 16 N HN 0.647 nan 8.380 nan 0.000 0.447 17 D N 0.539 120.967 120.400 0.046 0.000 2.348 17 D HA 0.062 4.702 4.640 -0.000 0.000 0.216 17 D C 0.489 176.779 176.300 -0.017 0.000 0.970 17 D CA 0.512 54.527 54.000 0.025 0.000 0.889 17 D CB 0.704 41.687 40.800 0.303 0.000 0.912 17 D HN 0.244 nan 8.370 nan 0.000 0.524 18 L N -0.140 121.074 121.223 -0.014 0.000 2.381 18 L HA 0.333 4.673 4.340 -0.000 0.000 0.268 18 L C -0.240 176.586 176.870 -0.073 0.000 0.997 18 L CA -0.473 54.329 54.840 -0.063 0.000 0.818 18 L CB 2.578 44.550 42.059 -0.145 0.000 1.310 18 L HN -0.363 nan 8.230 nan 0.000 0.416 19 T N 3.448 117.959 114.554 -0.071 0.000 2.779 19 T HA 0.552 4.902 4.350 -0.000 0.000 0.280 19 T C -0.278 174.376 174.700 -0.077 0.000 0.987 19 T CA -0.422 61.636 62.100 -0.070 0.000 0.966 19 T CB 1.032 69.861 68.868 -0.064 0.000 0.933 19 T HN 0.250 nan 8.240 nan 0.000 0.442 20 L N 3.769 124.943 121.223 -0.083 0.000 2.289 20 L HA 0.503 4.843 4.340 -0.000 0.000 0.285 20 L C 0.350 177.172 176.870 -0.080 0.000 1.049 20 L CA -0.672 54.111 54.840 -0.096 0.000 0.804 20 L CB 1.086 43.085 42.059 -0.100 0.000 1.195 20 L HN 0.502 nan 8.230 nan 0.000 0.428 21 Q N 1.380 121.130 119.800 -0.083 0.000 2.399 21 Q HA 0.620 4.959 4.340 -0.000 0.000 0.276 21 Q C 0.450 176.398 176.000 -0.087 0.000 1.098 21 Q CA -0.287 55.471 55.803 -0.076 0.000 0.827 21 Q CB 2.494 31.193 28.738 -0.065 0.000 1.386 21 Q HN 0.801 nan 8.270 nan 0.000 0.443 22 G N 1.154 109.904 108.800 -0.084 0.000 2.583 22 G HA2 -0.398 3.562 3.960 -0.000 0.000 0.292 22 G HA3 -0.398 3.562 3.960 -0.000 0.000 0.292 22 G C 0.586 175.436 174.900 -0.084 0.000 1.203 22 G CA 0.327 45.373 45.100 -0.090 0.000 0.987 22 G HN 0.858 nan 8.290 nan 0.000 0.554 23 A N 0.466 123.235 122.820 -0.085 0.000 2.208 23 A HA 0.664 4.984 4.320 -0.000 0.000 0.209 23 A C 1.817 179.357 177.584 -0.073 0.000 1.161 23 A CA 1.636 53.629 52.037 -0.073 0.000 0.782 23 A CB -0.729 18.232 19.000 -0.066 0.000 0.816 23 A HN 2.472 nan 8.150 nan 0.000 0.477 24 A N 0.766 123.531 122.820 -0.091 0.000 2.566 24 A HA 0.413 4.732 4.320 -0.000 0.000 0.245 24 A C 0.271 177.794 177.584 -0.102 0.000 1.056 24 A CA 0.718 52.690 52.037 -0.110 0.000 0.757 24 A CB -0.762 18.153 19.000 -0.140 0.000 0.979 24 A HN 1.171 nan 8.150 nan 0.000 0.508 25 I N -0.423 120.086 120.570 -0.101 0.000 2.894 25 I HA 0.721 4.891 4.170 -0.000 0.000 0.302 25 I C -0.985 175.077 176.117 -0.091 0.000 1.188 25 I CA -1.151 60.100 61.300 -0.081 0.000 1.014 25 I CB 2.171 40.143 38.000 -0.048 0.000 1.242 25 I HN 0.427 nan 8.210 nan 0.000 0.430 26 I N 3.739 124.270 120.570 -0.064 0.000 2.339 26 I HA 0.312 4.482 4.170 -0.000 0.000 0.290 26 I C 0.690 176.818 176.117 0.018 0.000 0.994 26 I CA -0.502 60.778 61.300 -0.032 0.000 1.191 26 I CB 2.111 40.104 38.000 -0.010 0.000 1.343 26 I HN 0.814 nan 8.210 nan 0.000 0.458 27 T N 2.152 116.731 114.554 0.041 0.000 2.788 27 T HA 0.116 4.466 4.350 -0.000 0.000 0.287 27 T C 0.886 175.630 174.700 0.073 0.000 1.007 27 T CA -0.495 61.637 62.100 0.054 0.000 1.005 27 T CB 1.161 70.068 68.868 0.064 0.000 1.012 27 T HN 0.469 nan 8.240 nan 0.000 0.530 28 Q N 0.467 120.306 119.800 0.064 0.000 2.291 28 Q HA -0.036 4.304 4.340 -0.000 0.000 0.205 28 Q C 2.486 178.535 176.000 0.081 0.000 0.970 28 Q CA 1.527 57.369 55.803 0.066 0.000 0.876 28 Q CB -0.498 28.271 28.738 0.052 0.000 0.935 28 Q HN 0.939 nan 8.270 nan 0.000 0.455 29 S N -1.321 114.435 115.700 0.093 0.000 2.603 29 S HA 0.193 4.663 4.470 -0.000 0.000 0.220 29 S C 1.332 176.018 174.600 0.143 0.000 0.967 29 S CA 0.535 58.800 58.200 0.108 0.000 0.920 29 S CB 0.169 63.437 63.200 0.113 0.000 0.773 29 S HN 0.426 nan 8.310 nan 0.000 0.529 30 G N 0.144 109.039 108.800 0.158 0.000 2.132 30 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.234 30 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.234 30 G C -0.096 174.991 174.900 0.313 0.000 0.989 30 G CA -0.041 45.186 45.100 0.213 0.000 0.676 30 G HN 0.635 nan 8.290 nan 0.000 0.522 31 V N 0.922 120.987 119.914 0.252 0.000 2.472 31 V HA 0.656 4.776 4.120 -0.000 0.000 0.290 31 V C 0.491 176.640 176.094 0.092 0.000 1.037 31 V CA -0.833 61.601 62.300 0.223 0.000 0.908 31 V CB 1.746 33.650 31.823 0.135 0.000 0.985 31 V HN 0.447 nan 8.190 nan 0.000 0.454 32 L N 5.305 126.514 121.223 -0.023 0.000 2.268 32 L HA 0.391 4.730 4.340 -0.000 0.000 0.289 32 L C 0.179 176.923 176.870 -0.210 0.000 1.064 32 L CA 0.442 55.094 54.840 -0.313 0.000 0.824 32 L CB 0.698 42.247 42.059 -0.851 0.000 1.202 32 L HN 0.691 nan 8.230 nan 0.000 0.433 33 Q N 5.315 125.032 119.800 -0.139 0.000 2.441 33 Q HA 0.215 4.555 4.340 -0.000 0.000 0.234 33 Q C 0.917 176.863 176.000 -0.089 0.000 1.078 33 Q CA -0.183 55.570 55.803 -0.083 0.000 0.907 33 Q CB 1.185 29.900 28.738 -0.039 0.000 1.269 33 Q HN 0.810 nan 8.270 nan 0.000 0.502 34 L N 0.931 122.103 121.223 -0.084 0.000 2.046 34 L HA -0.108 4.232 4.340 -0.000 0.000 0.208 34 L C 1.227 178.070 176.870 -0.045 0.000 1.077 34 L CA 1.112 55.895 54.840 -0.095 0.000 0.747 34 L CB -0.290 41.705 42.059 -0.106 0.000 0.896 34 L HN 0.572 nan 8.230 nan 0.000 0.432 35 T N -2.880 111.698 114.554 0.041 0.000 2.885 35 T HA 0.278 4.628 4.350 -0.000 0.000 0.285 35 T C -0.304 174.421 174.700 0.042 0.000 1.019 35 T CA -0.946 61.191 62.100 0.061 0.000 1.010 35 T CB 2.257 71.244 68.868 0.198 0.000 1.022 35 T HN -0.042 nan 8.240 nan 0.000 0.466 36 K N 1.895 122.305 120.400 0.016 0.000 2.511 36 K HA 0.115 4.434 4.320 -0.000 0.000 0.280 36 K C -0.544 176.072 176.600 0.027 0.000 1.008 36 K CA -0.239 56.052 56.287 0.006 0.000 1.050 36 K CB 0.141 32.631 32.500 -0.016 0.000 0.889 36 K HN 0.484 nan 8.250 nan 0.000 0.484 37 I N 4.472 125.054 120.570 0.021 0.000 2.355 37 I HA 0.141 4.311 4.170 -0.000 0.000 0.288 37 I C 0.307 176.441 176.117 0.029 0.000 0.999 37 I CA -0.634 60.684 61.300 0.030 0.000 1.163 37 I CB 0.929 38.945 38.000 0.025 0.000 1.316 37 I HN 0.742 nan 8.210 nan 0.000 0.454 38 N N 4.129 122.854 118.700 0.041 0.000 2.260 38 N HA -0.003 4.737 4.740 -0.000 0.000 0.230 38 N C 0.854 176.385 175.510 0.035 0.000 1.323 38 N CA -0.443 52.632 53.050 0.041 0.000 0.897 38 N CB 0.556 39.080 38.487 0.063 0.000 1.146 38 N HN 0.397 nan 8.380 nan 0.000 0.460 39 Q N 0.700 120.520 119.800 0.033 0.000 2.133 39 Q HA -0.240 4.100 4.340 -0.000 0.000 0.208 39 Q C 0.858 176.877 176.000 0.032 0.000 0.991 39 Q CA 1.806 57.627 55.803 0.029 0.000 0.867 39 Q CB -0.691 28.064 28.738 0.028 0.000 0.911 39 Q HN 0.665 nan 8.270 nan 0.000 0.417 40 N N -0.873 117.851 118.700 0.040 0.000 2.383 40 N HA 0.161 4.901 4.740 -0.000 0.000 0.192 40 N C 0.776 176.307 175.510 0.035 0.000 1.141 40 N CA 0.641 53.715 53.050 0.040 0.000 0.851 40 N CB 0.267 38.786 38.487 0.053 0.000 0.976 40 N HN 0.323 nan 8.380 nan 0.000 0.465 41 G N -0.994 107.826 108.800 0.033 0.000 2.184 41 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.264 41 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.264 41 G C 0.010 174.923 174.900 0.022 0.000 0.975 41 G CA 0.542 45.657 45.100 0.026 0.000 0.642 41 G HN 0.235 nan 8.290 nan 0.000 0.536 42 M N 1.010 120.630 119.600 0.035 0.000 2.368 42 M HA 0.407 4.887 4.480 -0.000 0.000 0.311 42 M C -2.201 174.133 176.300 0.055 0.000 1.168 42 M CA -2.496 52.825 55.300 0.034 0.000 1.044 42 M CB 0.485 33.124 32.600 0.065 0.000 1.506 42 M HN -0.003 nan 8.290 nan 0.000 0.475 43 P HA 0.324 nan 4.420 nan 0.000 0.286 43 P C -1.272 176.116 177.300 0.147 0.000 1.269 43 P CA -0.395 62.754 63.100 0.082 0.000 0.787 43 P CB 0.643 32.374 31.700 0.052 0.000 0.920 44 A N 5.401 128.300 122.820 0.130 0.000 2.354 44 A HA 0.515 4.835 4.320 -0.000 0.000 0.269 44 A C 0.368 178.070 177.584 0.197 0.000 1.109 44 A CA -0.782 51.348 52.037 0.154 0.000 0.800 44 A CB 0.157 19.177 19.000 0.034 0.000 1.045 44 A HN 0.641 nan 8.150 nan 0.000 0.489 45 W N 0.811 122.154 121.300 0.071 0.000 2.089 45 W HA 0.443 5.103 4.660 -0.000 0.000 0.362 45 W C -0.253 176.320 176.519 0.091 0.000 1.362 45 W CA -0.189 57.202 57.345 0.075 0.000 1.460 45 W CB -0.454 29.032 29.460 0.043 0.000 1.204 45 W HN 0.798 nan 8.180 nan 0.000 0.657 46 D N 0.314 120.821 120.400 0.178 0.000 2.708 46 D HA -0.221 4.419 4.640 -0.000 0.000 0.236 46 D C -0.855 175.391 176.300 -0.091 0.000 1.146 46 D CA 1.428 55.443 54.000 0.025 0.000 0.662 46 D CB -1.067 39.441 40.800 -0.486 0.000 1.059 46 D HN 0.527 nan 8.370 nan 0.000 0.428 47 S N -0.581 115.117 115.700 -0.004 0.000 2.513 47 S HA 0.800 5.270 4.470 -0.000 0.000 0.299 47 S C -0.666 173.907 174.600 -0.045 0.000 1.087 47 S CA -0.166 58.007 58.200 -0.046 0.000 1.012 47 S CB 1.741 64.931 63.200 -0.016 0.000 1.044 47 S HN 0.147 nan 8.310 nan 0.000 0.485 48 T N 2.814 117.313 114.554 -0.091 0.000 2.971 48 T HA 0.731 5.081 4.350 -0.000 0.000 0.304 48 T C -0.307 174.323 174.700 -0.118 0.000 1.038 48 T CA -0.685 61.344 62.100 -0.118 0.000 1.007 48 T CB 1.522 70.298 68.868 -0.154 0.000 1.055 48 T HN 0.872 nan 8.240 nan 0.000 0.451 49 G N 2.117 110.840 108.800 -0.128 0.000 2.696 49 G HA2 0.797 4.757 3.960 -0.000 0.000 0.295 49 G HA3 0.797 4.757 3.960 -0.000 0.000 0.295 49 G C -1.500 173.316 174.900 -0.141 0.000 1.398 49 G CA -0.943 44.084 45.100 -0.123 0.000 0.920 49 G HN 0.658 nan 8.290 nan 0.000 0.492 50 R N -0.540 119.885 120.500 -0.125 0.000 2.781 50 R HA 0.813 5.153 4.340 -0.000 0.000 0.269 50 R C -1.496 174.739 176.300 -0.108 0.000 1.025 50 R CA -0.949 55.090 56.100 -0.102 0.000 0.914 50 R CB 2.229 32.504 30.300 -0.042 0.000 1.236 50 R HN 0.558 nan 8.270 nan 0.000 0.465 51 T N 0.963 115.450 114.554 -0.111 0.000 2.933 51 T HA 0.652 5.002 4.350 -0.000 0.000 0.305 51 T C -1.806 172.860 174.700 -0.057 0.000 1.092 51 T CA -0.565 61.460 62.100 -0.125 0.000 1.008 51 T CB 1.045 69.771 68.868 -0.236 0.000 1.102 51 T HN 0.341 nan 8.240 nan 0.000 0.469 52 L N 3.609 124.833 121.223 0.002 0.000 2.388 52 L HA 0.575 4.914 4.340 -0.000 0.000 0.264 52 L C -0.888 176.046 176.870 0.107 0.000 0.998 52 L CA -1.107 53.765 54.840 0.052 0.000 0.817 52 L CB 1.586 43.633 42.059 -0.020 0.000 1.338 52 L HN 0.645 nan 8.230 nan 0.000 0.414 53 Y N 0.502 120.791 120.300 -0.017 0.000 2.511 53 Y HA 0.092 4.642 4.550 -0.000 0.000 0.332 53 Y C 1.561 177.404 175.900 -0.096 0.000 1.177 53 Y CA 0.043 58.043 58.100 -0.166 0.000 1.422 53 Y CB 1.190 39.467 38.460 -0.305 0.000 1.271 53 Y HN 0.791 nan 8.280 nan 0.000 0.550 54 T N 1.166 115.397 114.554 -0.539 0.000 3.160 54 T HA 0.162 4.511 4.350 -0.000 0.000 0.257 54 T C 0.047 174.500 174.700 -0.411 0.000 1.147 54 T CA 0.248 62.110 62.100 -0.397 0.000 1.064 54 T CB -0.403 68.278 68.868 -0.312 0.000 0.949 54 T HN 0.484 nan 8.240 nan 0.000 0.526 55 K N 2.477 122.538 120.400 -0.565 0.000 2.345 55 K HA 0.460 4.780 4.320 -0.000 0.000 0.255 55 K C -2.880 173.760 176.600 0.066 0.000 0.934 55 K CA -2.449 53.711 56.287 -0.212 0.000 0.801 55 K CB 2.042 34.446 32.500 -0.160 0.000 1.137 55 K HN 0.055 nan 8.250 nan 0.000 0.424 56 P HA 0.103 nan 4.420 nan 0.000 0.274 56 P C -0.627 176.922 177.300 0.416 0.000 1.231 56 P CA -0.423 62.821 63.100 0.240 0.000 0.790 56 P CB 0.965 32.783 31.700 0.197 0.000 0.951 57 V N 2.628 122.737 119.914 0.325 0.000 2.459 57 V HA 0.200 4.320 4.120 -0.000 0.000 0.295 57 V C 0.459 176.550 176.094 -0.005 0.000 1.029 57 V CA -0.617 61.806 62.300 0.206 0.000 0.874 57 V CB 0.818 32.709 31.823 0.115 0.000 0.985 57 V HN 0.620 nan 8.190 nan 0.000 0.438 58 H N 4.799 123.555 119.070 -0.524 0.000 2.911 58 H HA 0.277 4.833 4.556 -0.000 0.000 0.273 58 H C 0.509 175.561 175.328 -0.461 0.000 1.157 58 H CA -0.753 54.626 56.048 -1.115 0.000 1.402 58 H CB 0.744 29.653 29.762 -1.422 0.000 1.463 58 H HN 0.539 nan 8.280 nan 0.000 0.475 59 I N 5.427 125.909 120.570 -0.148 0.000 2.480 59 I HA -0.082 4.088 4.170 -0.000 0.000 0.251 59 I C 0.582 176.790 176.117 0.151 0.000 1.124 59 I CA 0.986 62.319 61.300 0.054 0.000 1.444 59 I CB -0.401 37.707 38.000 0.180 0.000 1.098 59 I HN 0.621 nan 8.210 nan 0.000 0.428 60 W N 0.552 121.737 121.300 -0.191 0.000 3.066 60 W HA 0.471 5.130 4.660 -0.000 0.000 0.330 60 W C -2.053 174.349 176.519 -0.196 0.000 1.253 60 W CA -1.300 55.935 57.345 -0.183 0.000 1.187 60 W CB 1.003 30.439 29.460 -0.040 0.000 1.434 60 W HN -0.104 nan 8.180 nan 0.000 0.572 61 D N 1.660 122.067 120.400 0.010 0.000 2.593 61 D HA 0.322 4.962 4.640 -0.000 0.000 0.251 61 D C 0.841 177.228 176.300 0.145 0.000 1.140 61 D CA -0.561 53.401 54.000 -0.064 0.000 0.855 61 D CB 1.834 42.591 40.800 -0.072 0.000 1.267 61 D HN 0.249 nan 8.370 nan 0.000 0.532 62 M N 2.690 122.294 119.600 0.007 0.000 2.080 62 M HA -0.114 4.366 4.480 -0.000 0.000 0.260 62 M C 1.419 177.825 176.300 0.177 0.000 1.068 62 M CA 2.052 57.485 55.300 0.221 0.000 1.109 62 M CB -0.738 31.919 32.600 0.095 0.000 1.342 62 M HN 0.502 nan 8.290 nan 0.000 0.405 63 T N -0.052 114.564 114.554 0.104 0.000 2.622 63 T HA -0.145 4.205 4.350 -0.000 0.000 0.266 63 T C 1.692 176.443 174.700 0.086 0.000 1.047 63 T CA 2.576 64.728 62.100 0.086 0.000 1.159 63 T CB -0.964 67.945 68.868 0.067 0.000 0.863 63 T HN 0.717 nan 8.240 nan 0.000 0.422 64 T N -1.162 113.441 114.554 0.082 0.000 3.043 64 T HA 0.314 4.664 4.350 -0.000 0.000 0.263 64 T C 1.914 176.665 174.700 0.084 0.000 1.094 64 T CA 0.992 63.133 62.100 0.068 0.000 1.127 64 T CB -0.411 68.485 68.868 0.046 0.000 0.905 64 T HN 0.616 nan 8.240 nan 0.000 0.490 65 G N 1.928 110.809 108.800 0.135 0.000 2.168 65 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.263 65 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.263 65 G C 0.308 175.285 174.900 0.129 0.000 0.977 65 G CA 0.552 45.745 45.100 0.155 0.000 0.659 65 G HN 1.163 nan 8.290 nan 0.000 0.533 66 T N -1.736 112.880 114.554 0.103 0.000 2.898 66 T HA 0.601 4.950 4.350 -0.000 0.000 0.301 66 T C 0.056 174.821 174.700 0.109 0.000 1.049 66 T CA -0.080 62.059 62.100 0.066 0.000 1.095 66 T CB 2.688 71.563 68.868 0.013 0.000 0.976 66 T HN 0.889 nan 8.240 nan 0.000 0.539 67 V N 1.364 121.332 119.914 0.090 0.000 2.709 67 V HA 0.710 4.830 4.120 -0.000 0.000 0.308 67 V C 0.399 176.568 176.094 0.125 0.000 1.062 67 V CA -1.267 61.121 62.300 0.146 0.000 0.901 67 V CB 1.664 33.571 31.823 0.141 0.000 1.003 67 V HN 1.345 nan 8.190 nan 0.000 0.425 68 A N 2.990 125.909 122.820 0.164 0.000 2.322 68 A HA 0.767 5.087 4.320 -0.000 0.000 0.269 68 A C 0.263 178.022 177.584 0.291 0.000 1.094 68 A CA -0.185 51.948 52.037 0.159 0.000 0.807 68 A CB 0.623 19.698 19.000 0.124 0.000 1.047 68 A HN 0.760 nan 8.150 nan 0.000 0.487 69 S N 0.050 115.845 115.700 0.158 0.000 2.549 69 S HA 0.817 5.286 4.470 -0.000 0.000 0.297 69 S C -0.747 173.921 174.600 0.114 0.000 1.115 69 S CA -0.265 57.981 58.200 0.076 0.000 1.059 69 S CB 0.730 63.884 63.200 -0.076 0.000 1.046 69 S HN 0.806 nan 8.310 nan 0.000 0.506 70 F N -0.322 119.638 119.950 0.018 0.000 2.711 70 F HA 0.831 5.358 4.527 -0.000 0.000 0.313 70 F C -0.887 174.812 175.800 -0.167 0.000 1.141 70 F CA -1.001 56.887 58.000 -0.187 0.000 0.941 70 F CB 1.347 40.230 39.000 -0.195 0.000 1.349 70 F HN 0.526 nan 8.300 nan 0.000 0.464 71 E N 0.329 120.460 120.200 -0.115 0.000 2.343 71 E HA 0.534 4.884 4.350 -0.000 0.000 0.278 71 E C -1.967 174.531 176.600 -0.170 0.000 0.910 71 E CA -0.663 55.679 56.400 -0.097 0.000 0.757 71 E CB 2.555 32.197 29.700 -0.095 0.000 1.218 71 E HN 0.930 nan 8.360 nan 0.000 0.435 72 T N 2.650 117.195 114.554 -0.016 0.000 2.909 72 T HA 0.622 4.972 4.350 -0.000 0.000 0.299 72 T C -1.452 173.343 174.700 0.159 0.000 1.073 72 T CA -0.557 61.589 62.100 0.076 0.000 0.999 72 T CB 0.944 69.886 68.868 0.123 0.000 1.098 72 T HN 0.447 nan 8.240 nan 0.000 0.477 73 R N 2.390 123.066 120.500 0.293 0.000 2.725 73 R HA 0.781 5.121 4.340 -0.000 0.000 0.277 73 R C -1.477 175.171 176.300 0.581 0.000 0.987 73 R CA -0.812 55.446 56.100 0.264 0.000 0.901 73 R CB 1.920 32.286 30.300 0.109 0.000 1.207 73 R HN 0.649 nan 8.270 nan 0.000 0.463 74 F N -2.204 117.907 119.950 0.268 0.000 2.719 74 F HA 0.578 5.105 4.527 -0.000 0.000 0.309 74 F C -1.306 174.625 175.800 0.217 0.000 1.138 74 F CA -0.960 57.231 58.000 0.319 0.000 0.943 74 F CB 1.623 40.820 39.000 0.329 0.000 1.304 74 F HN 0.216 nan 8.300 nan 0.000 0.445 75 S N 1.839 117.788 115.700 0.416 0.000 2.473 75 S HA 0.838 5.307 4.470 -0.000 0.000 0.307 75 S C -1.208 173.688 174.600 0.494 0.000 1.094 75 S CA -0.593 57.768 58.200 0.268 0.000 1.070 75 S CB 1.263 64.612 63.200 0.248 0.000 1.019 75 S HN 0.757 nan 8.310 nan 0.000 0.480 76 F N 0.082 120.187 119.950 0.259 0.000 2.664 76 F HA 0.906 5.433 4.527 -0.000 0.000 0.317 76 F C -0.637 175.333 175.800 0.283 0.000 1.108 76 F CA -1.054 57.085 58.000 0.231 0.000 0.957 76 F CB 1.191 40.289 39.000 0.165 0.000 1.365 76 F HN 0.482 nan 8.300 nan 0.000 0.475 77 S N 1.397 117.400 115.700 0.505 0.000 2.548 77 S HA 0.795 5.265 4.470 -0.000 0.000 0.276 77 S C -1.543 173.311 174.600 0.424 0.000 1.129 77 S CA -0.637 57.803 58.200 0.400 0.000 0.931 77 S CB 1.362 64.824 63.200 0.437 0.000 1.068 77 S HN 0.824 nan 8.310 nan 0.000 0.480 78 I N 1.976 122.779 120.570 0.390 0.000 2.436 78 I HA 0.460 4.630 4.170 -0.000 0.000 0.289 78 I C -0.350 175.855 176.117 0.147 0.000 1.010 78 I CA -0.352 61.090 61.300 0.238 0.000 1.098 78 I CB 2.008 40.200 38.000 0.319 0.000 1.266 78 I HN 0.763 nan 8.210 nan 0.000 0.434 79 E N 5.959 126.190 120.200 0.052 0.000 2.165 79 E HA 0.342 4.692 4.350 -0.000 0.000 0.266 79 E C -1.189 175.406 176.600 -0.010 0.000 0.889 79 E CA -0.613 55.805 56.400 0.029 0.000 0.756 79 E CB 1.368 31.081 29.700 0.021 0.000 1.131 79 E HN 0.491 nan 8.360 nan 0.000 0.411 80 Q N 5.203 125.002 119.800 -0.001 0.000 2.466 80 Q HA 0.201 4.540 4.340 -0.000 0.000 0.242 80 Q C -1.682 174.291 176.000 -0.045 0.000 1.046 80 Q CA -1.706 54.095 55.803 -0.004 0.000 0.841 80 Q CB 1.478 30.233 28.738 0.028 0.000 1.193 80 Q HN 0.478 nan 8.270 nan 0.000 0.508 81 P HA -0.148 nan 4.420 nan 0.000 0.221 81 P C -0.474 176.598 177.300 -0.379 0.000 1.150 81 P CA 1.175 64.093 63.100 -0.304 0.000 0.800 81 P CB 0.387 31.799 31.700 -0.481 0.000 0.787 82 Y N -1.443 118.864 120.300 0.011 0.000 2.549 82 Y HA 0.303 4.853 4.550 -0.000 0.000 0.339 82 Y C 2.024 177.925 175.900 0.002 0.000 1.053 82 Y CA -0.566 57.536 58.100 0.003 0.000 1.105 82 Y CB 0.969 39.427 38.460 -0.003 0.000 1.258 82 Y HN -0.389 nan 8.280 nan 0.000 0.478 83 T N 1.033 115.703 114.554 0.193 0.000 2.978 83 T HA 0.042 4.392 4.350 -0.000 0.000 0.262 83 T C 0.137 174.881 174.700 0.073 0.000 1.063 83 T CA 0.779 62.936 62.100 0.094 0.000 1.140 83 T CB -0.078 68.828 68.868 0.063 0.000 0.886 83 T HN 0.594 nan 8.240 nan 0.000 0.470 84 R N 1.203 121.743 120.500 0.066 0.000 2.668 84 R HA 0.525 4.865 4.340 -0.000 0.000 0.272 84 R C -3.295 172.966 176.300 -0.066 0.000 1.019 84 R CA -1.908 54.194 56.100 0.005 0.000 0.894 84 R CB 0.820 31.105 30.300 -0.025 0.000 1.228 84 R HN -0.089 nan 8.270 nan 0.000 0.460 85 P HA 0.099 nan 4.420 nan 0.000 0.274 85 P C -0.194 177.128 177.300 0.037 0.000 1.260 85 P CA -0.550 62.527 63.100 -0.039 0.000 0.793 85 P CB 0.741 32.387 31.700 -0.091 0.000 1.048 86 L N 1.400 122.669 121.223 0.077 0.000 2.485 86 L HA 0.138 4.477 4.340 -0.000 0.000 0.275 86 L C -1.442 175.530 176.870 0.170 0.000 1.207 86 L CA -1.551 53.367 54.840 0.131 0.000 0.855 86 L CB -0.387 41.776 42.059 0.174 0.000 1.114 86 L HN 0.344 nan 8.230 nan 0.000 0.485 87 P HA 0.337 nan 4.420 nan 0.000 0.272 87 P C -1.014 176.418 177.300 0.221 0.000 1.240 87 P CA -0.272 62.924 63.100 0.160 0.000 0.791 87 P CB 1.445 33.218 31.700 0.122 0.000 0.978 88 A N 0.495 123.426 122.820 0.185 0.000 2.567 88 A HA 0.370 4.689 4.320 -0.000 0.000 0.291 88 A C -0.235 177.490 177.584 0.235 0.000 1.048 88 A CA -0.451 51.700 52.037 0.189 0.000 0.661 88 A CB 0.440 19.418 19.000 -0.036 0.000 1.288 88 A HN 0.471 nan 8.150 nan 0.000 0.424 89 D N -0.472 120.068 120.400 0.233 0.000 2.473 89 D HA 0.418 5.058 4.640 -0.000 0.000 0.230 89 D C 0.776 177.182 176.300 0.177 0.000 1.097 89 D CA 1.581 55.684 54.000 0.172 0.000 0.861 89 D CB 1.409 42.275 40.800 0.109 0.000 1.114 89 D HN 1.464 nan 8.370 nan 0.000 0.500 90 G N 0.809 109.721 108.800 0.186 0.000 2.347 90 G HA2 0.224 4.184 3.960 -0.000 0.000 0.341 90 G HA3 0.224 4.184 3.960 -0.000 0.000 0.341 90 G C -1.775 173.031 174.900 -0.156 0.000 1.287 90 G CA -0.519 44.670 45.100 0.149 0.000 0.984 90 G HN 0.142 nan 8.290 nan 0.000 0.526 91 L N -2.519 118.700 121.223 -0.007 0.000 2.327 91 L HA 1.031 5.371 4.340 -0.000 0.000 0.258 91 L C -0.277 176.642 176.870 0.083 0.000 1.024 91 L CA -1.446 53.341 54.840 -0.088 0.000 0.825 91 L CB 1.719 43.702 42.059 -0.127 0.000 1.386 91 L HN 1.794 nan 8.230 nan 0.000 0.417 92 V N 0.518 120.467 119.914 0.059 0.000 3.147 92 V HA 0.615 4.735 4.120 -0.000 0.000 0.299 92 V C -1.842 174.376 176.094 0.207 0.000 1.302 92 V CA -0.509 61.914 62.300 0.205 0.000 1.015 92 V CB 2.193 34.091 31.823 0.126 0.000 1.086 92 V HN 0.924 nan 8.190 nan 0.000 0.437 93 F N 7.677 127.752 119.950 0.208 0.000 2.420 93 F HA 0.894 5.421 4.527 -0.000 0.000 0.342 93 F C -0.947 175.024 175.800 0.286 0.000 1.113 93 F CA -0.911 57.166 58.000 0.129 0.000 1.059 93 F CB 1.332 40.484 39.000 0.254 0.000 1.128 93 F HN 0.561 nan 8.300 nan 0.000 0.475 94 F N 4.271 123.682 119.950 -0.899 0.000 2.626 94 F HA 0.828 5.355 4.527 -0.000 0.000 0.311 94 F C -1.843 173.509 175.800 -0.746 0.000 1.088 94 F CA -1.918 55.679 58.000 -0.672 0.000 0.949 94 F CB 1.630 40.387 39.000 -0.405 0.000 1.322 94 F HN 0.370 nan 8.300 nan 0.000 0.461 95 M N 2.039 121.406 119.600 -0.389 0.000 2.327 95 M HA 0.773 5.252 4.480 -0.000 0.000 0.298 95 M C -0.277 175.979 176.300 -0.074 0.000 1.065 95 M CA -0.400 54.705 55.300 -0.326 0.000 0.916 95 M CB 2.283 34.740 32.600 -0.237 0.000 1.630 95 M HN 1.137 nan 8.290 nan 0.000 0.442 96 G N 1.961 110.735 108.800 -0.044 0.000 2.561 96 G HA2 0.628 4.588 3.960 -0.000 0.000 0.310 96 G HA3 0.628 4.588 3.960 -0.000 0.000 0.310 96 G C -3.455 171.476 174.900 0.051 0.000 1.292 96 G CA -1.013 44.116 45.100 0.048 0.000 0.811 96 G HN 0.314 nan 8.290 nan 0.000 0.482 97 P HA 0.152 nan 4.420 nan 0.000 0.264 97 P C 0.743 178.068 177.300 0.041 0.000 1.179 97 P CA 0.331 63.468 63.100 0.062 0.000 0.763 97 P CB 0.294 32.027 31.700 0.055 0.000 0.806 98 T N 0.060 114.636 114.554 0.035 0.000 2.802 98 T HA 0.125 4.475 4.350 -0.000 0.000 0.305 98 T C 0.452 175.147 174.700 -0.008 0.000 1.053 98 T CA -0.629 61.478 62.100 0.011 0.000 1.058 98 T CB 0.060 68.928 68.868 -0.001 0.000 0.988 98 T HN 0.407 nan 8.240 nan 0.000 0.539 99 K N -0.726 119.661 120.400 -0.022 0.000 3.088 99 K HA -0.162 4.157 4.320 -0.000 0.000 0.273 99 K C 0.504 177.094 176.600 -0.016 0.000 1.111 99 K CA 0.994 57.263 56.287 -0.029 0.000 0.803 99 K CB -2.539 29.937 32.500 -0.040 0.000 1.226 99 K HN 1.091 nan 8.250 nan 0.000 0.485 100 S N 0.337 116.040 115.700 0.005 0.000 2.585 100 S HA 0.422 4.892 4.470 -0.000 0.000 0.273 100 S C 0.315 174.915 174.600 -0.000 0.000 1.339 100 S CA -0.397 57.812 58.200 0.015 0.000 1.028 100 S CB 1.714 64.953 63.200 0.065 0.000 0.906 100 S HN 0.108 nan 8.310 nan 0.000 0.528 101 K N 1.534 121.919 120.400 -0.026 0.000 2.281 101 K HA 0.561 4.881 4.320 -0.000 0.000 0.242 101 K C -2.760 173.790 176.600 -0.083 0.000 0.971 101 K CA -2.477 53.780 56.287 -0.049 0.000 0.834 101 K CB 0.862 33.330 32.500 -0.054 0.000 1.181 101 K HN 0.521 nan 8.250 nan 0.000 0.435 102 P HA 0.024 nan 4.420 nan 0.000 0.265 102 P C -0.643 176.564 177.300 -0.154 0.000 1.193 102 P CA 0.135 63.143 63.100 -0.154 0.000 0.765 102 P CB 0.657 32.273 31.700 -0.139 0.000 0.823 103 A N 3.865 126.566 122.820 -0.197 0.000 2.951 103 A HA 0.288 4.607 4.320 -0.000 0.000 0.239 103 A C 0.402 177.903 177.584 -0.139 0.000 1.623 103 A CA -0.298 51.645 52.037 -0.157 0.000 0.868 103 A CB -0.132 18.760 19.000 -0.180 0.000 1.712 103 A HN 0.514 nan 8.150 nan 0.000 0.558 104 Q N -0.211 119.523 119.800 -0.109 0.000 2.395 104 Q HA 0.306 4.646 4.340 -0.000 0.000 0.271 104 Q C 0.652 176.633 176.000 -0.032 0.000 1.026 104 Q CA 0.759 56.518 55.803 -0.072 0.000 0.900 104 Q CB 0.525 29.221 28.738 -0.070 0.000 1.266 104 Q HN 0.811 nan 8.270 nan 0.000 0.430 105 G N 0.478 109.180 108.800 -0.162 0.000 2.582 105 G HA2 0.335 4.295 3.960 -0.000 0.000 0.232 105 G HA3 0.335 4.295 3.960 -0.000 0.000 0.232 105 G C -0.302 174.549 174.900 -0.081 0.000 1.458 105 G CA -0.093 44.868 45.100 -0.231 0.000 1.062 105 G HN 0.780 nan 8.290 nan 0.000 0.566 106 Y N -1.422 118.903 120.300 0.042 0.000 2.875 106 Y HA -0.364 4.185 4.550 -0.000 0.000 0.467 106 Y C 2.430 178.326 175.900 -0.006 0.000 1.183 106 Y CA 0.360 58.462 58.100 0.004 0.000 2.568 106 Y CB -1.308 37.159 38.460 0.011 0.000 1.216 106 Y HN 0.690 nan 8.280 nan 0.000 0.629 107 G N -1.185 107.712 108.800 0.161 0.000 2.535 107 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.218 107 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.218 107 G C 0.562 175.505 174.900 0.072 0.000 1.122 107 G CA 1.258 46.444 45.100 0.143 0.000 0.769 107 G HN 0.498 nan 8.290 nan 0.000 0.549 108 Y N -0.322 120.133 120.300 0.258 0.000 2.490 108 Y HA 0.333 4.883 4.550 -0.000 0.000 0.281 108 Y C 1.675 177.614 175.900 0.065 0.000 1.174 108 Y CA -0.793 57.386 58.100 0.132 0.000 1.295 108 Y CB -0.064 38.428 38.460 0.053 0.000 1.062 108 Y HN 0.022 nan 8.280 nan 0.000 0.522 109 L N -0.487 120.807 121.223 0.118 0.000 4.312 109 L HA -0.368 3.972 4.340 -0.000 0.000 0.427 109 L C 1.470 178.252 176.870 -0.147 0.000 1.149 109 L CA 0.846 55.676 54.840 -0.016 0.000 0.978 109 L CB -2.073 39.990 42.059 0.007 0.000 1.963 109 L HN 0.495 nan 8.230 nan 0.000 0.970 110 G N -2.045 106.674 108.800 -0.135 0.000 2.162 110 G HA2 -0.288 3.671 3.960 -0.000 0.000 0.260 110 G HA3 -0.288 3.671 3.960 -0.000 0.000 0.260 110 G C 0.474 175.122 174.900 -0.421 0.000 0.976 110 G CA 0.396 45.349 45.100 -0.245 0.000 0.655 110 G HN 0.332 nan 8.290 nan 0.000 0.533 111 V N -1.422 118.203 119.914 -0.482 0.000 3.219 111 V HA 0.471 4.590 4.120 -0.000 0.000 0.240 111 V C 0.988 176.547 176.094 -0.890 0.000 1.222 111 V CA 1.003 62.787 62.300 -0.860 0.000 1.181 111 V CB -0.055 31.093 31.823 -1.126 0.000 0.941 111 V HN 0.231 nan 8.190 nan 0.000 0.471 112 F N 0.117 119.894 119.950 -0.289 0.000 2.572 112 F HA 0.512 5.038 4.527 -0.000 0.000 0.342 112 F C 1.265 176.918 175.800 -0.244 0.000 1.064 112 F CA -0.710 57.051 58.000 -0.398 0.000 1.008 112 F CB 0.922 39.623 39.000 -0.500 0.000 1.303 112 F HN -0.230 nan 8.300 nan 0.000 0.492 113 N N -0.124 118.593 118.700 0.029 0.000 2.564 113 N HA 0.065 4.804 4.740 -0.000 0.000 0.202 113 N C -0.724 174.349 175.510 -0.729 0.000 1.052 113 N CA 0.355 53.260 53.050 -0.242 0.000 0.872 113 N CB 0.058 38.529 38.487 -0.026 0.000 1.303 113 N HN 0.656 nan 8.380 nan 0.000 0.440 114 N N -1.124 117.281 118.700 -0.492 0.000 2.405 114 N HA 0.191 4.931 4.740 -0.000 0.000 0.285 114 N C 0.173 175.518 175.510 -0.275 0.000 1.262 114 N CA -0.659 52.087 53.050 -0.508 0.000 0.773 114 N CB 0.938 39.323 38.487 -0.170 0.000 1.490 114 N HN -0.171 nan 8.380 nan 0.000 0.486 115 S N -1.533 114.111 115.700 -0.092 0.000 2.607 115 S HA 0.034 4.504 4.470 -0.000 0.000 0.224 115 S C 0.175 174.675 174.600 -0.166 0.000 0.969 115 S CA 0.103 58.151 58.200 -0.252 0.000 0.927 115 S CB -0.549 62.506 63.200 -0.241 0.000 0.772 115 S HN 0.494 nan 8.310 nan 0.000 0.533 116 K N 1.692 122.052 120.400 -0.066 0.000 2.144 116 K HA 0.236 4.555 4.320 -0.000 0.000 0.270 116 K C -0.271 176.341 176.600 0.019 0.000 1.005 116 K CA -0.262 56.013 56.287 -0.020 0.000 0.932 116 K CB 0.575 33.072 32.500 -0.005 0.000 1.021 116 K HN 0.347 nan 8.250 nan 0.000 0.462 117 Q N 2.100 121.905 119.800 0.009 0.000 2.369 117 Q HA 0.049 4.389 4.340 -0.000 0.000 0.247 117 Q C -0.848 175.203 176.000 0.084 0.000 1.083 117 Q CA 0.012 55.839 55.803 0.040 0.000 0.905 117 Q CB 0.485 29.226 28.738 0.004 0.000 1.305 117 Q HN 0.325 nan 8.270 nan 0.000 0.465 118 D N 2.289 122.804 120.400 0.191 0.000 2.414 118 D HA 0.104 4.744 4.640 -0.000 0.000 0.232 118 D C 0.190 176.565 176.300 0.125 0.000 1.070 118 D CA -0.274 53.753 54.000 0.044 0.000 0.839 118 D CB 0.816 41.446 40.800 -0.284 0.000 1.079 118 D HN 0.461 nan 8.370 nan 0.000 0.521 119 N N 1.318 120.059 118.700 0.069 0.000 2.453 119 N HA -0.153 4.586 4.740 -0.000 0.000 0.183 119 N C 1.576 177.133 175.510 0.079 0.000 1.041 119 N CA 0.179 53.283 53.050 0.091 0.000 0.900 119 N CB 0.303 38.824 38.487 0.057 0.000 0.961 119 N HN 0.201 nan 8.380 nan 0.000 0.443 120 S N -0.041 115.657 115.700 -0.002 0.000 2.447 120 S HA -0.095 4.375 4.470 -0.000 0.000 0.233 120 S C 1.495 176.104 174.600 0.015 0.000 1.006 120 S CA 0.665 58.848 58.200 -0.030 0.000 0.957 120 S CB -0.222 62.907 63.200 -0.117 0.000 0.773 120 S HN 0.307 nan 8.310 nan 0.000 0.507 121 Y N 1.391 121.723 120.300 0.054 0.000 2.151 121 Y HA -0.104 4.446 4.550 -0.000 0.000 0.284 121 Y C 1.682 177.620 175.900 0.063 0.000 1.166 121 Y CA 1.554 59.693 58.100 0.065 0.000 1.163 121 Y CB -0.583 37.969 38.460 0.153 0.000 0.974 121 Y HN 0.370 nan 8.280 nan 0.000 0.511 122 Q N -0.074 119.878 119.800 0.252 0.000 2.457 122 Q HA -0.208 4.132 4.340 -0.000 0.000 0.283 122 Q C -0.720 175.382 176.000 0.169 0.000 1.234 122 Q CA 0.860 56.774 55.803 0.185 0.000 0.877 122 Q CB -1.848 26.982 28.738 0.153 0.000 1.250 122 Q HN 0.276 nan 8.270 nan 0.000 0.481 123 T N 0.512 115.181 114.554 0.192 0.000 2.861 123 T HA 0.646 4.996 4.350 -0.000 0.000 0.287 123 T C -0.916 173.883 174.700 0.164 0.000 1.003 123 T CA -0.684 61.485 62.100 0.116 0.000 0.977 123 T CB 1.637 70.472 68.868 -0.055 0.000 0.996 123 T HN 0.234 nan 8.240 nan 0.000 0.448 124 L N 2.946 124.247 121.223 0.130 0.000 2.346 124 L HA 0.945 5.285 4.340 -0.000 0.000 0.276 124 L C -0.903 176.078 176.870 0.184 0.000 1.006 124 L CA -0.379 54.565 54.840 0.174 0.000 0.817 124 L CB 1.151 43.300 42.059 0.150 0.000 1.272 124 L HN 0.849 nan 8.230 nan 0.000 0.421 125 A N 3.718 126.693 122.820 0.258 0.000 2.606 125 A HA 0.788 5.108 4.320 -0.000 0.000 0.293 125 A C -1.862 175.905 177.584 0.304 0.000 1.082 125 A CA -0.563 51.639 52.037 0.274 0.000 0.685 125 A CB 1.837 20.984 19.000 0.245 0.000 1.284 125 A HN 0.499 nan 8.150 nan 0.000 0.408 126 V N 2.467 122.602 119.914 0.368 0.000 2.350 126 V HA 0.406 4.525 4.120 -0.000 0.000 0.285 126 V C -0.040 176.131 176.094 0.128 0.000 1.014 126 V CA -0.341 62.110 62.300 0.251 0.000 0.831 126 V CB 1.064 33.105 31.823 0.364 0.000 1.000 126 V HN 1.008 nan 8.190 nan 0.000 0.433 127 E N 4.082 124.254 120.200 -0.048 0.000 2.250 127 E HA 0.658 5.008 4.350 -0.000 0.000 0.269 127 E C -1.520 174.790 176.600 -0.484 0.000 1.018 127 E CA -0.712 55.642 56.400 -0.077 0.000 0.873 127 E CB 1.674 31.412 29.700 0.063 0.000 1.134 127 E HN 0.406 nan 8.360 nan 0.000 0.403 128 F N 1.226 121.240 119.950 0.107 0.000 2.564 128 F HA 0.209 4.735 4.527 -0.000 0.000 0.368 128 F C -0.472 175.380 175.800 0.088 0.000 1.127 128 F CA -0.951 57.138 58.000 0.147 0.000 1.170 128 F CB 1.249 40.265 39.000 0.027 0.000 1.397 128 F HN 0.426 nan 8.300 nan 0.000 0.493 129 D N 1.374 121.773 120.400 -0.001 0.000 2.295 129 D HA 0.161 4.801 4.640 -0.000 0.000 0.248 129 D C 1.071 177.262 176.300 -0.182 0.000 1.154 129 D CA 0.117 54.017 54.000 -0.165 0.000 0.857 129 D CB 1.500 42.005 40.800 -0.491 0.000 1.117 129 D HN 0.541 nan 8.370 nan 0.000 0.468 130 T N 0.821 115.386 114.554 0.017 0.000 3.022 130 T HA 0.179 4.528 4.350 -0.000 0.000 0.250 130 T C 0.470 175.225 174.700 0.092 0.000 1.060 130 T CA -0.357 61.770 62.100 0.045 0.000 1.013 130 T CB -0.058 68.895 68.868 0.142 0.000 0.982 130 T HN 0.245 nan 8.240 nan 0.000 0.508 131 F N 1.847 121.773 119.950 -0.040 0.000 2.507 131 F HA 0.648 5.175 4.527 -0.000 0.000 0.325 131 F C -0.263 175.491 175.800 -0.076 0.000 1.116 131 F CA -1.209 56.762 58.000 -0.049 0.000 0.930 131 F CB 2.251 41.226 39.000 -0.042 0.000 1.146 131 F HN -0.064 nan 8.300 nan 0.000 0.447 132 S N 5.101 120.310 115.700 -0.817 0.000 2.411 132 S HA 0.331 4.801 4.470 -0.000 0.000 0.304 132 S C -0.329 173.878 174.600 -0.656 0.000 1.098 132 S CA -0.444 57.425 58.200 -0.552 0.000 1.068 132 S CB -0.670 62.269 63.200 -0.435 0.000 1.032 132 S HN 0.775 nan 8.310 nan 0.000 0.511 133 N N 4.958 123.352 118.700 -0.509 0.000 2.405 133 N HA 0.348 5.088 4.740 -0.000 0.000 0.269 133 N C -1.772 173.295 175.510 -0.738 0.000 1.249 133 N CA -1.555 51.056 53.050 -0.732 0.000 0.974 133 N CB 0.180 37.623 38.487 -1.741 0.000 1.204 133 N HN 0.241 nan 8.380 nan 0.000 0.565 134 P HA -0.120 nan 4.420 nan 0.000 0.218 134 P C 0.214 177.443 177.300 -0.118 0.000 1.148 134 P CA 1.268 64.226 63.100 -0.236 0.000 0.822 134 P CB 0.001 31.680 31.700 -0.036 0.000 0.784 135 W N -1.782 119.526 121.300 0.013 0.000 3.290 135 W HA 0.314 4.974 4.660 -0.000 0.000 0.287 135 W C -0.321 176.187 176.519 -0.019 0.000 1.288 135 W CA -0.372 56.973 57.345 0.001 0.000 1.725 135 W CB -0.788 28.678 29.460 0.010 0.000 1.103 135 W HN -0.235 nan 8.180 nan 0.000 0.670 136 D N 2.253 122.513 120.400 -0.235 0.000 2.326 136 D HA 0.260 4.900 4.640 -0.000 0.000 0.251 136 D C -1.954 174.248 176.300 -0.164 0.000 1.023 136 D CA -1.510 52.401 54.000 -0.148 0.000 0.966 136 D CB 1.223 41.923 40.800 -0.167 0.000 1.156 136 D HN -0.187 nan 8.370 nan 0.000 0.494 137 P HA 0.165 nan 4.420 nan 0.000 0.274 137 P C -2.049 175.150 177.300 -0.169 0.000 1.246 137 P CA -1.057 61.926 63.100 -0.195 0.000 0.795 137 P CB 0.662 32.206 31.700 -0.260 0.000 1.006 138 P HA -0.095 nan 4.420 nan 0.000 0.221 138 P C 0.099 177.342 177.300 -0.095 0.000 1.150 138 P CA 1.280 64.309 63.100 -0.118 0.000 0.800 138 P CB 0.248 31.893 31.700 -0.092 0.000 0.787 139 Q N 0.874 120.635 119.800 -0.065 0.000 2.296 139 Q HA 0.360 4.700 4.340 -0.000 0.000 0.262 139 Q C -0.020 176.021 176.000 0.068 0.000 0.981 139 Q CA -0.107 55.683 55.803 -0.021 0.000 0.905 139 Q CB 0.935 29.669 28.738 -0.008 0.000 1.186 139 Q HN 0.046 nan 8.270 nan 0.000 0.399 140 V N -0.017 119.895 119.914 -0.003 0.000 2.841 140 V HA 0.783 4.903 4.120 -0.000 0.000 0.310 140 V C -2.497 173.499 176.094 -0.164 0.000 1.090 140 V CA -2.358 59.922 62.300 -0.035 0.000 0.930 140 V CB 1.695 33.477 31.823 -0.068 0.000 1.014 140 V HN 0.673 nan 8.190 nan 0.000 0.425 141 P HA 0.449 nan 4.420 nan 0.000 0.274 141 P C -1.185 175.911 177.300 -0.339 0.000 1.256 141 P CA 0.160 62.997 63.100 -0.438 0.000 0.795 141 P CB 0.599 31.859 31.700 -0.734 0.000 1.038 142 H N -1.400 117.669 119.070 -0.002 0.000 2.996 142 H HA 0.505 5.061 4.556 -0.000 0.000 0.368 142 H C -0.857 174.666 175.328 0.326 0.000 1.185 142 H CA -0.994 55.179 56.048 0.208 0.000 1.160 142 H CB 0.737 30.547 29.762 0.080 0.000 1.820 142 H HN 0.188 nan 8.280 nan 0.000 0.547 143 I N 1.249 122.050 120.570 0.384 0.000 2.532 143 I HA 0.504 4.674 4.170 -0.000 0.000 0.292 143 I C 0.655 176.835 176.117 0.105 0.000 1.014 143 I CA -0.285 61.014 61.300 -0.002 0.000 1.340 143 I CB 1.685 39.620 38.000 -0.109 0.000 1.422 143 I HN 0.785 nan 8.210 nan 0.000 0.528 144 G N 5.474 114.269 108.800 -0.008 0.000 2.719 144 G HA2 0.643 4.603 3.960 -0.000 0.000 0.298 144 G HA3 0.643 4.603 3.960 -0.000 0.000 0.298 144 G C -1.203 173.730 174.900 0.054 0.000 1.411 144 G CA -0.501 44.655 45.100 0.094 0.000 0.991 144 G HN 0.446 nan 8.290 nan 0.000 0.509 145 I N 2.040 122.656 120.570 0.077 0.000 2.312 145 I HA 0.242 4.411 4.170 -0.000 0.000 0.290 145 I C -0.930 175.243 176.117 0.094 0.000 1.008 145 I CA -0.679 60.682 61.300 0.102 0.000 1.226 145 I CB 1.586 39.649 38.000 0.104 0.000 1.371 145 I HN 0.227 nan 8.210 nan 0.000 0.468 146 D N 6.782 127.256 120.400 0.124 0.000 2.303 146 D HA 0.336 4.976 4.640 -0.000 0.000 0.236 146 D C -0.512 175.865 176.300 0.128 0.000 1.068 146 D CA -0.158 53.889 54.000 0.078 0.000 0.830 146 D CB 2.429 43.295 40.800 0.110 0.000 1.109 146 D HN 0.038 nan 8.370 nan 0.000 0.496 147 V N 3.979 123.925 119.914 0.052 0.000 2.304 147 V HA 0.196 4.316 4.120 -0.000 0.000 0.278 147 V C 0.321 176.458 176.094 0.073 0.000 1.018 147 V CA -0.852 61.504 62.300 0.094 0.000 0.814 147 V CB 0.588 32.456 31.823 0.076 0.000 1.021 147 V HN 0.545 nan 8.190 nan 0.000 0.440 148 N N 1.945 120.754 118.700 0.181 0.000 2.714 148 N HA -0.186 4.554 4.740 -0.000 0.000 0.250 148 N C 0.015 175.542 175.510 0.029 0.000 1.117 148 N CA 1.591 54.789 53.050 0.246 0.000 0.719 148 N CB -0.608 38.021 38.487 0.237 0.000 1.081 148 N HN 0.819 nan 8.380 nan 0.000 0.557 149 S N -1.083 114.339 115.700 -0.464 0.000 2.558 149 S HA 0.426 4.895 4.470 -0.000 0.000 0.277 149 S C 0.327 174.152 174.600 -1.293 0.000 1.143 149 S CA -0.694 57.046 58.200 -0.766 0.000 0.865 149 S CB 0.913 63.929 63.200 -0.307 0.000 1.102 149 S HN 0.025 nan 8.310 nan 0.000 0.454 150 I N 2.979 122.798 120.570 -1.253 0.000 2.928 150 I HA 0.266 4.436 4.170 -0.000 0.000 0.266 150 I C 1.188 177.028 176.117 -0.463 0.000 1.234 150 I CA 0.730 61.488 61.300 -0.903 0.000 1.483 150 I CB -0.234 37.366 38.000 -0.668 0.000 1.097 150 I HN 0.621 nan 8.210 nan 0.000 0.455 151 R N 1.103 121.359 120.500 -0.407 0.000 2.325 151 R HA 0.217 4.557 4.340 -0.000 0.000 0.323 151 R C -0.135 176.122 176.300 -0.071 0.000 1.177 151 R CA -0.103 55.932 56.100 -0.109 0.000 1.018 151 R CB 0.111 30.368 30.300 -0.071 0.000 1.070 151 R HN 0.214 nan 8.270 nan 0.000 0.495 152 S N 4.638 120.342 115.700 0.007 0.000 2.558 152 S HA -0.043 4.427 4.470 -0.000 0.000 0.291 152 S C 1.673 176.282 174.600 0.014 0.000 1.306 152 S CA -0.262 57.947 58.200 0.016 0.000 1.056 152 S CB 0.487 63.727 63.200 0.065 0.000 0.836 152 S HN 0.731 nan 8.310 nan 0.000 0.504 153 I N -1.604 118.977 120.570 0.019 0.000 3.251 153 I HA 0.329 4.499 4.170 -0.000 0.000 0.277 153 I C 0.484 176.619 176.117 0.030 0.000 1.268 153 I CA 0.541 61.855 61.300 0.023 0.000 1.449 153 I CB -0.004 38.015 38.000 0.031 0.000 1.083 153 I HN 0.294 nan 8.210 nan 0.000 0.464 154 K N 1.502 121.924 120.400 0.037 0.000 2.557 154 K HA 0.455 4.775 4.320 -0.000 0.000 0.257 154 K C -0.871 175.756 176.600 0.044 0.000 0.933 154 K CA -0.205 56.104 56.287 0.038 0.000 0.820 154 K CB 1.762 34.291 32.500 0.049 0.000 1.330 154 K HN 0.296 nan 8.250 nan 0.000 0.432 155 T N 0.257 114.829 114.554 0.029 0.000 2.906 155 T HA 0.689 5.039 4.350 -0.000 0.000 0.295 155 T C -1.247 173.492 174.700 0.065 0.000 1.075 155 T CA -0.787 61.336 62.100 0.039 0.000 1.005 155 T CB 1.839 70.652 68.868 -0.092 0.000 1.136 155 T HN 0.338 nan 8.240 nan 0.000 0.498 156 Q N 1.212 121.090 119.800 0.130 0.000 2.309 156 Q HA 0.509 4.849 4.340 -0.000 0.000 0.254 156 Q C -3.165 172.979 176.000 0.240 0.000 0.938 156 Q CA -1.721 54.180 55.803 0.163 0.000 0.789 156 Q CB 2.117 30.957 28.738 0.170 0.000 1.313 156 Q HN 0.428 nan 8.270 nan 0.000 0.438 157 P HA 0.323 nan 4.420 nan 0.000 0.271 157 P C -1.182 176.224 177.300 0.176 0.000 1.218 157 P CA 0.010 63.219 63.100 0.180 0.000 0.780 157 P CB 0.270 32.032 31.700 0.103 0.000 0.901 158 F N -1.075 118.774 119.950 -0.168 0.000 2.631 158 F HA 0.509 5.036 4.527 -0.000 0.000 0.308 158 F C -1.028 174.638 175.800 -0.223 0.000 1.097 158 F CA -1.419 56.206 58.000 -0.625 0.000 0.952 158 F CB 1.404 39.652 39.000 -1.254 0.000 1.307 158 F HN 0.176 nan 8.300 nan 0.000 0.450 159 Q N 2.940 122.730 119.800 -0.017 0.000 2.267 159 Q HA 0.472 4.811 4.340 -0.000 0.000 0.255 159 Q C -1.348 174.741 176.000 0.147 0.000 0.923 159 Q CA -0.964 54.867 55.803 0.046 0.000 0.925 159 Q CB 1.523 30.371 28.738 0.183 0.000 1.195 159 Q HN 0.895 nan 8.270 nan 0.000 0.417 160 L N 3.961 125.177 121.223 -0.011 0.000 2.380 160 L HA 0.188 4.528 4.340 -0.000 0.000 0.273 160 L C -0.654 176.194 176.870 -0.038 0.000 1.138 160 L CA 0.393 55.306 54.840 0.122 0.000 0.832 160 L CB 1.081 43.171 42.059 0.050 0.000 1.124 160 L HN 0.615 nan 8.230 nan 0.000 0.454 161 D N 3.796 124.010 120.400 -0.308 0.000 2.493 161 D HA 0.100 4.740 4.640 -0.000 0.000 0.235 161 D C -0.315 175.863 176.300 -0.203 0.000 1.117 161 D CA -0.404 53.326 54.000 -0.451 0.000 0.930 161 D CB -0.060 40.174 40.800 -0.944 0.000 1.010 161 D HN 0.411 nan 8.370 nan 0.000 0.514 162 N N 2.271 120.927 118.700 -0.074 0.000 2.160 162 N HA -0.009 4.731 4.740 -0.000 0.000 0.283 162 N C 1.476 176.990 175.510 0.006 0.000 1.363 162 N CA 1.706 54.752 53.050 -0.007 0.000 0.848 162 N CB 0.224 38.703 38.487 -0.013 0.000 1.127 162 N HN 0.720 nan 8.380 nan 0.000 0.493 163 G N 1.978 110.815 108.800 0.062 0.000 2.245 163 G HA2 -0.275 3.684 3.960 -0.000 0.000 0.264 163 G HA3 -0.275 3.684 3.960 -0.000 0.000 0.264 163 G C 0.114 175.068 174.900 0.091 0.000 0.985 163 G CA 0.209 45.356 45.100 0.078 0.000 0.625 163 G HN 0.614 nan 8.290 nan 0.000 0.536 164 Q N 0.082 119.920 119.800 0.062 0.000 2.368 164 Q HA 0.522 4.862 4.340 -0.000 0.000 0.237 164 Q C 0.646 176.758 176.000 0.186 0.000 0.987 164 Q CA -0.404 55.440 55.803 0.068 0.000 0.896 164 Q CB 1.514 30.220 28.738 -0.053 0.000 1.241 164 Q HN 0.276 nan 8.270 nan 0.000 0.485 165 V N 1.325 121.307 119.914 0.113 0.000 2.488 165 V HA 0.392 4.512 4.120 -0.000 0.000 0.277 165 V C 0.095 176.169 176.094 -0.032 0.000 1.046 165 V CA -0.408 61.916 62.300 0.041 0.000 0.986 165 V CB 0.771 32.547 31.823 -0.079 0.000 0.989 165 V HN 0.786 nan 8.190 nan 0.000 0.475 166 A N 5.172 127.734 122.820 -0.430 0.000 2.317 166 A HA 0.727 5.047 4.320 -0.000 0.000 0.327 166 A C -0.240 176.971 177.584 -0.621 0.000 1.178 166 A CA -0.791 50.745 52.037 -0.835 0.000 0.817 166 A CB 0.631 18.665 19.000 -1.610 0.000 1.189 166 A HN 0.748 nan 8.150 nan 0.000 0.489 167 N N 0.900 119.338 118.700 -0.438 0.000 2.419 167 N HA 0.505 5.245 4.740 -0.000 0.000 0.277 167 N C -1.034 174.264 175.510 -0.353 0.000 1.006 167 N CA -0.201 52.670 53.050 -0.299 0.000 0.923 167 N CB 1.835 40.222 38.487 -0.167 0.000 1.140 167 N HN 0.305 nan 8.380 nan 0.000 0.488 168 V N 1.990 121.640 119.914 -0.440 0.000 2.555 168 V HA 0.517 4.637 4.120 -0.000 0.000 0.302 168 V C -0.174 175.739 176.094 -0.300 0.000 1.038 168 V CA -0.739 61.274 62.300 -0.479 0.000 0.887 168 V CB 2.161 33.356 31.823 -1.047 0.000 0.991 168 V HN 0.294 nan 8.190 nan 0.000 0.434 169 V N 6.036 125.870 119.914 -0.134 0.000 2.525 169 V HA 0.558 4.678 4.120 -0.000 0.000 0.299 169 V C -0.574 175.526 176.094 0.009 0.000 1.034 169 V CA -0.329 61.939 62.300 -0.052 0.000 0.863 169 V CB 1.834 33.632 31.823 -0.042 0.000 0.999 169 V HN 0.693 nan 8.190 nan 0.000 0.423 170 I N 4.608 125.199 120.570 0.035 0.000 2.466 170 I HA 0.590 4.760 4.170 -0.000 0.000 0.289 170 I C -0.471 175.668 176.117 0.036 0.000 1.026 170 I CA -0.553 60.795 61.300 0.079 0.000 1.078 170 I CB 2.073 40.152 38.000 0.133 0.000 1.249 170 I HN 0.537 nan 8.210 nan 0.000 0.429 171 K N 5.588 125.988 120.400 0.001 0.000 2.468 171 K HA 0.439 4.759 4.320 -0.000 0.000 0.252 171 K C -2.041 174.455 176.600 -0.174 0.000 0.932 171 K CA -0.669 55.556 56.287 -0.104 0.000 0.794 171 K CB 2.267 34.708 32.500 -0.097 0.000 1.241 171 K HN 0.479 nan 8.250 nan 0.000 0.428 172 Y N 2.950 122.884 120.300 -0.611 0.000 2.331 172 Y HA 0.364 4.914 4.550 -0.000 0.000 0.334 172 Y C -1.300 174.331 175.900 -0.449 0.000 0.960 172 Y CA -0.783 56.923 58.100 -0.658 0.000 1.130 172 Y CB 1.467 39.123 38.460 -1.340 0.000 1.164 172 Y HN 0.571 nan 8.280 nan 0.000 0.458 173 D N 5.378 125.243 120.400 -0.891 0.000 2.392 173 D HA 0.325 4.965 4.640 -0.000 0.000 0.228 173 D C 0.585 176.349 176.300 -0.893 0.000 1.074 173 D CA 0.065 53.676 54.000 -0.648 0.000 0.838 173 D CB 2.009 42.582 40.800 -0.377 0.000 1.067 173 D HN 0.821 nan 8.370 nan 0.000 0.511 174 A N 2.399 124.864 122.820 -0.592 0.000 1.933 174 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 174 A C 2.133 179.595 177.584 -0.203 0.000 1.175 174 A CA 1.923 53.773 52.037 -0.312 0.000 0.628 174 A CB -0.291 18.711 19.000 0.004 0.000 0.814 174 A HN 0.546 nan 8.150 nan 0.000 0.444 175 S N 0.429 116.020 115.700 -0.182 0.000 2.368 175 S HA -0.167 4.303 4.470 -0.000 0.000 0.225 175 S C 1.979 176.506 174.600 -0.123 0.000 1.030 175 S CA 1.823 59.952 58.200 -0.119 0.000 0.999 175 S CB -0.809 62.331 63.200 -0.099 0.000 0.844 175 S HN 0.960 nan 8.310 nan 0.000 0.459 176 S N 0.661 116.257 115.700 -0.173 0.000 2.517 176 S HA 0.299 4.769 4.470 -0.000 0.000 0.214 176 S C 0.654 175.169 174.600 -0.142 0.000 0.991 176 S CA 0.052 58.169 58.200 -0.138 0.000 0.906 176 S CB -0.507 62.611 63.200 -0.136 0.000 0.789 176 S HN 0.532 nan 8.310 nan 0.000 0.513 177 K N 0.257 120.516 120.400 -0.235 0.000 3.281 177 K HA -0.122 4.198 4.320 -0.000 0.000 0.295 177 K C -0.789 175.763 176.600 -0.080 0.000 1.233 177 K CA 0.744 56.948 56.287 -0.139 0.000 0.866 177 K CB -1.967 30.550 32.500 0.028 0.000 1.265 177 K HN 0.547 nan 8.250 nan 0.000 0.482 178 I N 1.720 122.150 120.570 -0.232 0.000 2.342 178 I HA 0.146 4.316 4.170 -0.000 0.000 0.291 178 I C 0.054 176.147 176.117 -0.040 0.000 1.010 178 I CA -0.860 60.384 61.300 -0.094 0.000 1.308 178 I CB 0.765 38.703 38.000 -0.104 0.000 1.400 178 I HN -0.015 nan 8.210 nan 0.000 0.488 179 L N 9.106 130.416 121.223 0.146 0.000 2.287 179 L HA 0.579 4.918 4.340 -0.000 0.000 0.287 179 L C -0.807 176.130 176.870 0.112 0.000 1.022 179 L CA -0.431 54.538 54.840 0.215 0.000 0.814 179 L CB 1.246 43.478 42.059 0.288 0.000 1.217 179 L HN 0.482 nan 8.230 nan 0.000 0.420 180 L N 3.797 125.064 121.223 0.072 0.000 2.370 180 L HA 1.103 5.443 4.340 -0.000 0.000 0.266 180 L C -0.775 176.141 176.870 0.077 0.000 1.002 180 L CA -0.605 54.270 54.840 0.058 0.000 0.818 180 L CB 1.871 43.940 42.059 0.017 0.000 1.325 180 L HN 0.655 nan 8.230 nan 0.000 0.418 181 A N 2.204 125.075 122.820 0.084 0.000 2.449 181 A HA 0.918 5.238 4.320 -0.000 0.000 0.302 181 A C -1.278 176.358 177.584 0.087 0.000 1.048 181 A CA -0.622 51.478 52.037 0.105 0.000 0.708 181 A CB 1.960 21.043 19.000 0.138 0.000 1.274 181 A HN 0.725 nan 8.150 nan 0.000 0.410 182 V N 2.138 122.096 119.914 0.073 0.000 2.709 182 V HA 0.619 4.739 4.120 -0.000 0.000 0.308 182 V C -0.731 175.379 176.094 0.026 0.000 1.062 182 V CA -0.464 61.867 62.300 0.051 0.000 0.901 182 V CB 1.772 33.602 31.823 0.012 0.000 1.003 182 V HN 0.895 nan 8.190 nan 0.000 0.425 183 L N 4.844 126.087 121.223 0.033 0.000 2.385 183 L HA 0.870 5.209 4.340 -0.000 0.000 0.273 183 L C -1.385 175.452 176.870 -0.055 0.000 0.990 183 L CA -0.368 54.426 54.840 -0.077 0.000 0.821 183 L CB 1.885 43.856 42.059 -0.147 0.000 1.279 183 L HN 0.495 nan 8.230 nan 0.000 0.412 184 V N 4.332 124.146 119.914 -0.167 0.000 2.656 184 V HA 0.377 4.497 4.120 -0.000 0.000 0.307 184 V C -1.295 174.710 176.094 -0.149 0.000 1.051 184 V CA -0.515 61.727 62.300 -0.097 0.000 0.893 184 V CB 1.862 33.642 31.823 -0.072 0.000 0.999 184 V HN 0.518 nan 8.190 nan 0.000 0.426 185 Y N 5.680 125.984 120.300 0.007 0.000 2.593 185 Y HA 0.370 4.920 4.550 -0.000 0.000 0.331 185 Y C -1.723 174.166 175.900 -0.018 0.000 0.986 185 Y CA -2.387 55.710 58.100 -0.005 0.000 1.262 185 Y CB 1.648 40.147 38.460 0.065 0.000 1.098 185 Y HN 0.497 nan 8.280 nan 0.000 0.506 186 P HA -0.230 nan 4.420 nan 0.000 0.217 186 P C 1.648 178.981 177.300 0.054 0.000 1.148 186 P CA 2.233 65.365 63.100 0.053 0.000 0.828 186 P CB 0.303 32.013 31.700 0.017 0.000 0.783 187 S N -0.852 114.892 115.700 0.072 0.000 2.370 187 S HA -0.165 4.305 4.470 -0.000 0.000 0.226 187 S C 1.952 176.558 174.600 0.011 0.000 1.033 187 S CA 1.868 60.081 58.200 0.022 0.000 1.011 187 S CB -1.362 61.831 63.200 -0.010 0.000 0.852 187 S HN 0.311 nan 8.310 nan 0.000 0.457 188 S N -0.829 114.892 115.700 0.035 0.000 2.526 188 S HA 0.552 5.022 4.470 -0.000 0.000 0.220 188 S C 1.587 176.211 174.600 0.040 0.000 1.017 188 S CA 0.522 58.736 58.200 0.025 0.000 0.930 188 S CB 0.096 63.304 63.200 0.012 0.000 0.856 188 S HN 1.491 nan 8.310 nan 0.000 0.497 189 G N 1.431 110.267 108.800 0.060 0.000 2.179 189 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.260 189 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.260 189 G C 0.367 175.278 174.900 0.018 0.000 0.977 189 G CA -0.023 45.095 45.100 0.031 0.000 0.641 189 G HN 1.390 nan 8.290 nan 0.000 0.533 190 A N -0.035 122.822 122.820 0.062 0.000 2.511 190 A HA 0.601 4.921 4.320 -0.000 0.000 0.242 190 A C 0.365 177.880 177.584 -0.115 0.000 1.069 190 A CA 0.672 52.696 52.037 -0.022 0.000 0.763 190 A CB 0.145 19.239 19.000 0.156 0.000 1.001 190 A HN 0.949 nan 8.150 nan 0.000 0.498 191 I N 1.724 122.082 120.570 -0.353 0.000 2.533 191 I HA 0.427 4.596 4.170 -0.000 0.000 0.290 191 I C -1.350 174.468 176.117 -0.499 0.000 1.056 191 I CA -0.357 60.776 61.300 -0.278 0.000 1.057 191 I CB 1.864 39.779 38.000 -0.142 0.000 1.240 191 I HN 0.654 nan 8.210 nan 0.000 0.423 192 Y N 2.822 123.142 120.300 0.033 0.000 2.462 192 Y HA 0.662 5.212 4.550 -0.000 0.000 0.346 192 Y C 0.298 176.215 175.900 0.029 0.000 0.976 192 Y CA -0.821 57.311 58.100 0.053 0.000 1.044 192 Y CB 2.462 40.967 38.460 0.075 0.000 1.230 192 Y HN 0.536 nan 8.280 nan 0.000 0.455 193 T N 0.961 115.626 114.554 0.184 0.000 2.903 193 T HA 0.838 5.188 4.350 -0.000 0.000 0.299 193 T C -1.294 173.475 174.700 0.114 0.000 1.093 193 T CA -0.697 61.471 62.100 0.114 0.000 1.002 193 T CB 2.022 70.928 68.868 0.064 0.000 1.127 193 T HN 0.744 nan 8.240 nan 0.000 0.488 194 I N 0.803 121.426 120.570 0.089 0.000 2.775 194 I HA 0.714 4.884 4.170 -0.000 0.000 0.295 194 I C -1.749 174.409 176.117 0.068 0.000 1.287 194 I CA -0.789 60.559 61.300 0.080 0.000 1.029 194 I CB 1.722 39.770 38.000 0.081 0.000 1.282 194 I HN 1.258 nan 8.210 nan 0.000 0.426 195 A N 4.893 127.750 122.820 0.061 0.000 2.594 195 A HA 0.884 5.204 4.320 -0.000 0.000 0.295 195 A C -1.528 176.090 177.584 0.058 0.000 1.071 195 A CA -0.379 51.693 52.037 0.058 0.000 0.685 195 A CB 2.117 21.140 19.000 0.038 0.000 1.285 195 A HN 0.655 nan 8.150 nan 0.000 0.405 196 E N 0.263 120.504 120.200 0.068 0.000 2.416 196 E HA 0.520 4.870 4.350 -0.000 0.000 0.280 196 E C -1.647 175.001 176.600 0.081 0.000 1.055 196 E CA -0.638 55.801 56.400 0.066 0.000 0.825 196 E CB 1.050 30.792 29.700 0.070 0.000 1.312 196 E HN 0.499 nan 8.360 nan 0.000 0.452 197 I N 2.297 122.909 120.570 0.069 0.000 2.416 197 I HA 0.321 4.491 4.170 -0.000 0.000 0.288 197 I C -0.298 175.886 176.117 0.111 0.000 1.051 197 I CA -0.434 60.914 61.300 0.080 0.000 1.375 197 I CB 0.528 38.558 38.000 0.049 0.000 1.407 197 I HN 0.281 nan 8.210 nan 0.000 0.516 198 V N 5.616 125.637 119.914 0.178 0.000 2.569 198 V HA 0.232 4.351 4.120 -0.000 0.000 0.301 198 V C -0.335 175.876 176.094 0.194 0.000 1.044 198 V CA -0.797 61.604 62.300 0.168 0.000 0.874 198 V CB 2.373 34.294 31.823 0.164 0.000 1.002 198 V HN 0.621 nan 8.190 nan 0.000 0.424 199 D N 3.672 124.125 120.400 0.089 0.000 2.479 199 D HA 0.185 4.825 4.640 -0.000 0.000 0.218 199 D C 1.171 177.450 176.300 -0.034 0.000 1.131 199 D CA -0.183 53.847 54.000 0.049 0.000 0.916 199 D CB 1.767 42.562 40.800 -0.007 0.000 1.022 199 D HN 0.439 nan 8.370 nan 0.000 0.515 200 V N 2.645 122.528 119.914 -0.053 0.000 2.568 200 V HA -0.180 3.940 4.120 -0.000 0.000 0.253 200 V C 2.162 178.091 176.094 -0.274 0.000 1.072 200 V CA 1.451 63.674 62.300 -0.128 0.000 1.084 200 V CB -0.616 31.123 31.823 -0.141 0.000 0.676 200 V HN 0.373 nan 8.190 nan 0.000 0.469 201 K N -0.063 120.044 120.400 -0.488 0.000 2.209 201 K HA -0.171 4.149 4.320 -0.000 0.000 0.204 201 K C 2.237 178.377 176.600 -0.765 0.000 1.048 201 K CA 1.849 57.435 56.287 -1.168 0.000 0.940 201 K CB -0.095 31.837 32.500 -0.946 0.000 0.729 201 K HN 0.671 nan 8.250 nan 0.000 0.451 202 Q N -0.577 119.019 119.800 -0.339 0.000 2.376 202 Q HA 0.004 4.344 4.340 -0.000 0.000 0.206 202 Q C 1.789 177.765 176.000 -0.041 0.000 0.921 202 Q CA 0.441 56.150 55.803 -0.156 0.000 0.911 202 Q CB 0.740 29.422 28.738 -0.092 0.000 1.032 202 Q HN 0.112 nan 8.270 nan 0.000 0.510 203 V N 0.358 120.256 119.914 -0.026 0.000 2.521 203 V HA 0.042 4.161 4.120 -0.000 0.000 0.239 203 V C 1.009 177.173 176.094 0.117 0.000 1.053 203 V CA 0.758 63.090 62.300 0.054 0.000 1.073 203 V CB 0.123 31.977 31.823 0.052 0.000 0.746 203 V HN 0.152 nan 8.190 nan 0.000 0.476 204 L N 1.844 123.152 121.223 0.140 0.000 2.375 204 L HA 0.421 4.761 4.340 -0.000 0.000 0.268 204 L C -2.245 174.897 176.870 0.453 0.000 1.058 204 L CA -1.824 53.159 54.840 0.238 0.000 0.803 204 L CB 1.079 43.260 42.059 0.203 0.000 1.212 204 L HN 0.091 nan 8.230 nan 0.000 0.451 205 P HA 0.122 nan 4.420 nan 0.000 0.277 205 P C -0.149 177.264 177.300 0.187 0.000 1.271 205 P CA -0.392 62.894 63.100 0.311 0.000 0.795 205 P CB 0.912 32.713 31.700 0.169 0.000 1.101 206 E N -0.441 119.590 120.200 -0.282 0.000 2.118 206 E HA -0.149 4.200 4.350 -0.000 0.000 0.195 206 E C -0.124 176.310 176.600 -0.275 0.000 0.992 206 E CA 1.556 57.513 56.400 -0.738 0.000 0.804 206 E CB -0.083 29.196 29.700 -0.703 0.000 0.741 206 E HN 0.459 nan 8.360 nan 0.000 0.458 207 W N 0.119 121.356 121.300 -0.105 0.000 2.666 207 W HA 0.408 5.067 4.660 -0.000 0.000 0.334 207 W C -0.497 176.010 176.519 -0.019 0.000 1.051 207 W CA -0.781 56.534 57.345 -0.050 0.000 1.224 207 W CB 1.395 30.778 29.460 -0.129 0.000 1.405 207 W HN -0.260 nan 8.180 nan 0.000 0.513 208 V N -0.883 119.154 119.914 0.204 0.000 3.130 208 V HA 0.654 4.773 4.120 -0.000 0.000 0.310 208 V C -1.214 174.911 176.094 0.052 0.000 1.158 208 V CA -1.012 61.345 62.300 0.094 0.000 1.029 208 V CB 2.171 33.998 31.823 0.007 0.000 1.057 208 V HN 0.353 nan 8.190 nan 0.000 0.436 209 D N 1.167 121.553 120.400 -0.025 0.000 2.185 209 D HA 0.690 5.330 4.640 -0.000 0.000 0.247 209 D C -0.348 175.814 176.300 -0.230 0.000 1.027 209 D CA 0.001 53.957 54.000 -0.074 0.000 0.861 209 D CB 2.026 42.787 40.800 -0.065 0.000 1.202 209 D HN 1.013 nan 8.370 nan 0.000 0.453 210 V N -0.916 118.852 119.914 -0.243 0.000 2.715 210 V HA 1.053 5.172 4.120 -0.000 0.000 0.310 210 V C 0.245 176.176 176.094 -0.272 0.000 1.054 210 V CA -0.446 61.624 62.300 -0.384 0.000 0.928 210 V CB 1.473 33.083 31.823 -0.355 0.000 1.007 210 V HN 0.606 nan 8.190 nan 0.000 0.437 211 G N 2.408 110.784 108.800 -0.706 0.000 2.548 211 G HA2 0.647 4.607 3.960 -0.000 0.000 0.301 211 G HA3 0.647 4.607 3.960 -0.000 0.000 0.301 211 G C -1.943 172.536 174.900 -0.701 0.000 1.349 211 G CA -0.983 43.771 45.100 -0.576 0.000 0.792 211 G HN 0.894 nan 8.290 nan 0.000 0.481 212 L N 0.274 121.224 121.223 -0.454 0.000 2.381 212 L HA 0.807 5.147 4.340 -0.000 0.000 0.268 212 L C -0.117 176.726 176.870 -0.045 0.000 0.997 212 L CA -0.892 53.742 54.840 -0.343 0.000 0.818 212 L CB 2.294 43.895 42.059 -0.763 0.000 1.310 212 L HN 0.588 nan 8.230 nan 0.000 0.416 213 S N 0.457 116.126 115.700 -0.052 0.000 2.564 213 S HA 0.921 5.391 4.470 -0.000 0.000 0.274 213 S C -0.815 173.660 174.600 -0.207 0.000 1.124 213 S CA -0.334 57.777 58.200 -0.148 0.000 0.869 213 S CB 2.078 65.097 63.200 -0.301 0.000 1.105 213 S HN 0.835 nan 8.310 nan 0.000 0.472 214 G N 0.828 109.480 108.800 -0.247 0.000 2.659 214 G HA2 0.827 4.787 3.960 -0.000 0.000 0.296 214 G HA3 0.827 4.787 3.960 -0.000 0.000 0.296 214 G C -1.391 173.292 174.900 -0.361 0.000 1.369 214 G CA -0.177 44.687 45.100 -0.393 0.000 0.937 214 G HN 1.146 nan 8.290 nan 0.000 0.485 215 A N 0.371 122.907 122.820 -0.472 0.000 2.574 215 A HA 0.923 5.243 4.320 -0.000 0.000 0.297 215 A C -0.004 177.570 177.584 -0.018 0.000 1.062 215 A CA -0.057 51.873 52.037 -0.179 0.000 0.686 215 A CB 1.486 20.431 19.000 -0.090 0.000 1.285 215 A HN 1.649 nan 8.150 nan 0.000 0.403 216 T N -0.511 114.130 114.554 0.144 0.000 2.937 216 T HA 0.763 5.113 4.350 -0.000 0.000 0.283 216 T C 0.788 175.649 174.700 0.268 0.000 1.012 216 T CA -0.067 62.186 62.100 0.255 0.000 0.997 216 T CB 1.242 70.271 68.868 0.268 0.000 1.136 216 T HN 1.600 nan 8.240 nan 0.000 0.551 217 G N -0.784 108.140 108.800 0.207 0.000 2.699 217 G HA2 0.438 4.398 3.960 -0.000 0.000 0.246 217 G HA3 0.438 4.398 3.960 -0.000 0.000 0.246 217 G C 0.962 175.897 174.900 0.058 0.000 1.219 217 G CA -0.379 44.755 45.100 0.057 0.000 0.866 217 G HN 1.116 nan 8.290 nan 0.000 0.572 218 A N -0.395 122.152 122.820 -0.455 0.000 2.238 218 A HA 0.286 4.606 4.320 -0.000 0.000 0.208 218 A C 1.105 178.637 177.584 -0.087 0.000 1.177 218 A CA 0.959 52.622 52.037 -0.624 0.000 0.804 218 A CB -0.297 18.014 19.000 -1.148 0.000 0.823 218 A HN 0.772 nan 8.150 nan 0.000 0.482 219 Q N -1.259 118.429 119.800 -0.186 0.000 2.451 219 Q HA 0.553 4.893 4.340 -0.000 0.000 0.281 219 Q C -0.377 174.975 176.000 -1.080 0.000 1.099 219 Q CA -1.129 54.346 55.803 -0.547 0.000 0.806 219 Q CB 1.198 29.703 28.738 -0.387 0.000 1.419 219 Q HN 0.217 nan 8.270 nan 0.000 0.427 220 R N 0.966 120.465 120.500 -1.669 0.000 2.494 220 R HA -0.138 4.202 4.340 -0.000 0.000 0.291 220 R C -0.648 175.158 176.300 -0.824 0.000 0.953 220 R CA 1.274 56.331 56.100 -1.738 0.000 1.098 220 R CB -0.120 29.607 30.300 -0.954 0.000 0.911 220 R HN 0.838 nan 8.270 nan 0.000 0.407 221 D N 0.987 121.049 120.400 -0.564 0.000 3.077 221 D HA -0.211 4.429 4.640 -0.000 0.000 0.217 221 D C -0.684 175.614 176.300 -0.003 0.000 1.162 221 D CA 1.627 55.561 54.000 -0.109 0.000 0.943 221 D CB -1.003 39.645 40.800 -0.253 0.000 1.122 221 D HN 0.662 nan 8.370 nan 0.000 0.413 222 A N 0.041 122.827 122.820 -0.056 0.000 3.004 222 A HA 0.625 4.945 4.320 -0.000 0.000 0.286 222 A C 0.611 178.271 177.584 0.128 0.000 1.632 222 A CA 0.800 52.841 52.037 0.007 0.000 1.339 222 A CB 0.101 19.041 19.000 -0.100 0.000 1.136 222 A HN 0.473 nan 8.150 nan 0.000 0.577 223 A N 1.886 124.809 122.820 0.173 0.000 2.588 223 A HA 0.897 5.217 4.320 -0.000 0.000 0.290 223 A C -0.758 176.904 177.584 0.130 0.000 1.136 223 A CA -0.265 51.889 52.037 0.195 0.000 0.681 223 A CB 1.178 20.328 19.000 0.251 0.000 1.282 223 A HN 0.964 nan 8.150 nan 0.000 0.421 224 E N -0.927 119.309 120.200 0.060 0.000 2.429 224 E HA 0.555 4.905 4.350 -0.000 0.000 0.280 224 E C -0.695 175.758 176.600 -0.245 0.000 1.068 224 E CA -0.462 55.894 56.400 -0.074 0.000 0.837 224 E CB 0.961 30.605 29.700 -0.093 0.000 1.357 224 E HN 0.918 nan 8.360 nan 0.000 0.455 225 T N -1.253 113.163 114.554 -0.230 0.000 2.882 225 T HA 0.400 4.750 4.350 -0.000 0.000 0.287 225 T C -0.336 174.081 174.700 -0.472 0.000 1.014 225 T CA -0.314 61.659 62.100 -0.212 0.000 1.049 225 T CB 0.417 69.254 68.868 -0.052 0.000 1.001 225 T HN 0.600 nan 8.240 nan 0.000 0.525 226 H N -0.011 119.088 119.070 0.049 0.000 2.514 226 H HA 0.335 4.891 4.556 -0.000 0.000 0.226 226 H C -1.117 174.198 175.328 -0.021 0.000 1.421 226 H CA -0.826 55.238 56.048 0.028 0.000 1.394 226 H CB 0.189 29.941 29.762 -0.016 0.000 1.701 226 H HN 0.566 nan 8.280 nan 0.000 0.515 227 D N 1.452 121.881 120.400 0.049 0.000 2.210 227 D HA 0.294 4.934 4.640 -0.000 0.000 0.249 227 D C -0.003 176.184 176.300 -0.188 0.000 1.078 227 D CA -0.389 53.541 54.000 -0.117 0.000 0.875 227 D CB 2.600 43.280 40.800 -0.200 0.000 1.175 227 D HN 0.106 nan 8.370 nan 0.000 0.440 228 V N 2.686 122.458 119.914 -0.236 0.000 2.495 228 V HA 0.162 4.282 4.120 -0.000 0.000 0.298 228 V C -0.163 175.948 176.094 0.027 0.000 1.031 228 V CA -0.579 61.700 62.300 -0.035 0.000 0.871 228 V CB 1.429 33.262 31.823 0.016 0.000 0.988 228 V HN 0.522 nan 8.190 nan 0.000 0.432 229 Y N 1.652 122.225 120.300 0.455 0.000 2.524 229 Y HA 0.281 4.831 4.550 -0.000 0.000 0.270 229 Y C 1.250 177.270 175.900 0.201 0.000 1.094 229 Y CA 0.352 58.660 58.100 0.347 0.000 1.276 229 Y CB 0.605 39.186 38.460 0.201 0.000 1.130 229 Y HN 0.715 nan 8.280 nan 0.000 0.536 230 S N -2.140 113.810 115.700 0.417 0.000 2.565 230 S HA 0.532 5.002 4.470 -0.000 0.000 0.269 230 S C -1.975 172.984 174.600 0.598 0.000 1.153 230 S CA -0.751 57.586 58.200 0.228 0.000 0.835 230 S CB 2.232 65.559 63.200 0.212 0.000 1.122 230 S HN 0.195 nan 8.310 nan 0.000 0.462 231 W N 2.138 123.669 121.300 0.384 0.000 3.615 231 W HA 0.654 5.314 4.660 -0.000 0.000 0.319 231 W C -1.288 175.589 176.519 0.597 0.000 1.172 231 W CA -0.185 57.505 57.345 0.575 0.000 1.240 231 W CB 1.487 31.368 29.460 0.702 0.000 1.313 231 W HN 1.267 nan 8.180 nan 0.000 0.487 232 S N 4.504 120.404 115.700 0.332 0.000 2.599 232 S HA 0.914 5.384 4.470 -0.000 0.000 0.294 232 S C -1.559 172.768 174.600 -0.455 0.000 1.094 232 S CA -0.638 57.486 58.200 -0.126 0.000 0.931 232 S CB 2.820 65.997 63.200 -0.038 0.000 1.093 232 S HN 0.732 nan 8.310 nan 0.000 0.488 233 F N 0.769 120.052 119.950 -1.112 0.000 2.650 233 F HA 0.654 5.181 4.527 -0.000 0.000 0.310 233 F C -1.462 173.992 175.800 -0.576 0.000 1.112 233 F CA -0.271 57.178 58.000 -0.917 0.000 0.986 233 F CB 1.820 39.957 39.000 -1.439 0.000 1.285 233 F HN 1.059 nan 8.300 nan 0.000 0.440 234 H N 3.439 121.879 119.070 -1.050 0.000 2.954 234 H HA 0.843 5.398 4.556 -0.000 0.000 0.361 234 H C -1.990 172.936 175.328 -0.670 0.000 1.122 234 H CA -0.105 55.576 56.048 -0.612 0.000 1.217 234 H CB 1.852 31.406 29.762 -0.347 0.000 1.776 234 H HN 0.971 nan 8.280 nan 0.000 0.533 235 A N 3.105 125.424 122.820 -0.835 0.000 2.515 235 A HA 0.675 4.994 4.320 -0.000 0.000 0.298 235 A C -1.225 176.065 177.584 -0.490 0.000 1.059 235 A CA -0.331 51.422 52.037 -0.474 0.000 0.698 235 A CB 1.822 20.793 19.000 -0.049 0.000 1.289 235 A HN 0.614 nan 8.150 nan 0.000 0.404 236 S N 0.861 116.400 115.700 -0.269 0.000 2.733 236 S HA 0.535 5.005 4.470 -0.000 0.000 0.294 236 S C -1.655 172.906 174.600 -0.066 0.000 1.149 236 S CA -0.390 57.712 58.200 -0.163 0.000 1.034 236 S CB 0.697 63.820 63.200 -0.129 0.000 1.015 236 S HN 1.261 nan 8.310 nan 0.000 0.486 237 L N 8.217 129.400 121.223 -0.066 0.000 2.262 237 L HA 0.640 4.980 4.340 -0.000 0.000 0.288 237 L C -2.145 174.690 176.870 -0.057 0.000 1.035 237 L CA -1.680 53.112 54.840 -0.079 0.000 0.820 237 L CB 0.924 42.869 42.059 -0.190 0.000 1.204 237 L HN 0.421 nan 8.230 nan 0.000 0.424 238 P HA 0.224 nan 4.420 nan 0.000 0.272 238 P C -0.966 176.319 177.300 -0.024 0.000 1.254 238 P CA -0.045 63.044 63.100 -0.019 0.000 0.795 238 P CB 0.633 32.326 31.700 -0.011 0.000 1.022 239 E N -3.009 117.188 120.200 -0.006 0.000 6.080 239 E HA 0.416 4.766 4.350 -0.000 0.000 0.552 239 E C -0.463 176.145 176.600 0.013 0.000 1.058 239 E CA 1.062 57.466 56.400 0.006 0.000 3.034 239 E CB -1.558 28.148 29.700 0.009 0.000 0.784 239 E HN 1.024 nan 8.360 nan 0.000 0.262 240 T N 0.000 114.559 114.554 0.009 0.000 3.816 240 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 240 T CA 0.000 nan 62.100 nan 0.000 1.349 240 T CB 0.000 nan 68.868 nan 0.000 0.612 240 T HN 0.000 nan 8.240 nan 0.000 0.658