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 1ax1_1_A DATA FIRST_RESID 1 DATA SEQUENCE VETISFSFSE FEPGNDNLTL QGAALITQSG VLQLTKINQN GMPAWDSTGR DATA SEQUENCE TLYAKPVHIW DMTTGTVASF ETRFSFSIEQ PYTRPLPADG LVFFMGPTKS DATA SEQUENCE KPAQGYGYLG IFNNSKQDNS YQTLGVEFDT FSNPWDPPQV PHIGIDVNSI DATA SEQUENCE RSIKTQPFQL DNGQVANVVI KYDASSKILH AVLVYPSSGA IYTIAEIVDV DATA SEQUENCE KQVLPEWVDV 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 0.000 176.112 176.094 0.030 0.000 1.182 1 V CA 0.000 62.310 62.300 0.017 0.000 1.235 1 V CB 0.000 31.829 31.823 0.009 0.000 1.184 2 E N 4.009 124.227 120.200 0.030 0.000 2.194 2 E HA 0.571 4.895 4.350 -0.043 0.000 0.284 2 E C -0.609 176.020 176.600 0.048 0.000 1.035 2 E CA -0.195 56.240 56.400 0.058 0.000 0.836 2 E CB 1.638 31.386 29.700 0.079 0.000 1.070 2 E HN 0.727 nan 8.360 nan 0.000 0.401 3 T N 3.430 118.020 114.554 0.060 0.000 2.876 3 T HA 0.579 4.903 4.350 -0.043 0.000 0.289 3 T C -0.603 174.145 174.700 0.080 0.000 1.014 3 T CA -0.541 61.587 62.100 0.048 0.000 0.986 3 T CB 1.129 70.008 68.868 0.019 0.000 1.021 3 T HN 0.377 nan 8.240 nan 0.000 0.458 4 I N 2.427 123.049 120.570 0.086 0.000 2.722 4 I HA 0.713 4.857 4.170 -0.043 0.000 0.295 4 I C -1.134 175.026 176.117 0.071 0.000 1.161 4 I CA -0.268 61.116 61.300 0.140 0.000 1.032 4 I CB 1.668 39.821 38.000 0.254 0.000 1.244 4 I HN 0.832 nan 8.210 nan 0.000 0.421 5 S N 5.801 121.530 115.700 0.048 0.000 2.565 5 S HA 0.811 5.255 4.470 -0.043 0.000 0.269 5 S C -1.130 173.422 174.600 -0.079 0.000 1.153 5 S CA -0.686 57.452 58.200 -0.104 0.000 0.835 5 S CB 1.885 64.995 63.200 -0.149 0.000 1.122 5 S HN 0.808 nan 8.310 nan 0.000 0.462 6 F N -1.594 118.161 119.950 -0.324 0.000 2.654 6 F HA 0.892 5.396 4.527 -0.038 0.000 0.308 6 F C -0.860 174.612 175.800 -0.546 0.000 1.108 6 F CA -0.761 56.926 58.000 -0.522 0.000 0.957 6 F CB 1.468 39.971 39.000 -0.828 0.000 1.309 6 F HN 0.784 nan 8.300 nan 0.000 0.446 7 S N 1.943 117.414 115.700 -0.382 0.000 2.720 7 S HA 0.717 5.161 4.470 -0.043 0.000 0.278 7 S C -2.104 172.248 174.600 -0.415 0.000 1.172 7 S CA -0.377 57.637 58.200 -0.311 0.000 1.019 7 S CB 0.345 63.428 63.200 -0.195 0.000 1.049 7 S HN 0.546 nan 8.310 nan 0.000 0.483 8 F N 3.261 123.242 119.950 0.052 0.000 2.366 8 F HA 0.400 4.894 4.527 -0.054 0.000 0.366 8 F C 1.441 177.135 175.800 -0.177 0.000 1.096 8 F CA -0.629 57.302 58.000 -0.114 0.000 1.060 8 F CB 1.698 40.530 39.000 -0.279 0.000 1.282 8 F HN 0.533 nan 8.300 nan 0.000 0.450 9 S N 1.340 117.053 115.700 0.020 0.000 2.453 9 S HA -0.048 4.396 4.470 -0.043 0.000 0.231 9 S C 0.445 175.030 174.600 -0.025 0.000 1.005 9 S CA 0.690 58.898 58.200 0.013 0.000 0.949 9 S CB -0.330 62.880 63.200 0.017 0.000 0.774 9 S HN 0.765 nan 8.310 nan 0.000 0.510 10 E N -0.817 119.312 120.200 -0.118 0.000 2.416 10 E HA 0.377 4.701 4.350 -0.043 0.000 0.280 10 E C -1.741 174.665 176.600 -0.324 0.000 1.055 10 E CA -0.858 55.452 56.400 -0.150 0.000 0.825 10 E CB 0.516 30.235 29.700 0.032 0.000 1.312 10 E HN 0.058 nan 8.360 nan 0.000 0.452 11 F N 0.695 120.721 119.950 0.127 0.000 2.421 11 F HA 0.379 4.877 4.527 -0.048 0.000 0.337 11 F C 0.250 176.074 175.800 0.040 0.000 1.105 11 F CA -0.619 57.404 58.000 0.038 0.000 1.049 11 F CB 1.691 40.672 39.000 -0.032 0.000 1.139 11 F HN 0.293 nan 8.300 nan 0.000 0.479 12 E N 3.737 124.047 120.200 0.184 0.000 2.151 12 E HA 0.353 4.677 4.350 -0.043 0.000 0.275 12 E C -2.528 174.127 176.600 0.093 0.000 0.936 12 E CA -2.191 54.282 56.400 0.123 0.000 0.777 12 E CB 1.235 30.998 29.700 0.105 0.000 1.108 12 E HN 0.238 nan 8.360 nan 0.000 0.401 13 P HA 0.049 nan 4.420 nan 0.000 0.268 13 P C 0.693 178.011 177.300 0.030 0.000 1.205 13 P CA 0.555 63.679 63.100 0.039 0.000 0.771 13 P CB 0.727 32.447 31.700 0.033 0.000 0.858 14 G N 1.838 110.646 108.800 0.013 0.000 2.217 14 G HA2 -0.272 3.662 3.960 -0.043 0.000 0.246 14 G HA3 -0.272 3.662 3.960 -0.043 0.000 0.246 14 G C 0.517 175.425 174.900 0.013 0.000 0.990 14 G CA -0.202 44.904 45.100 0.010 0.000 0.627 14 G HN 0.748 nan 8.290 nan 0.000 0.522 15 N N 1.373 120.088 118.700 0.025 0.000 2.356 15 N HA 0.107 4.821 4.740 -0.043 0.000 0.252 15 N C 0.722 176.239 175.510 0.012 0.000 1.241 15 N CA 1.184 54.257 53.050 0.038 0.000 0.861 15 N CB 0.482 39.001 38.487 0.053 0.000 1.075 15 N HN 0.441 nan 8.380 nan 0.000 0.461 16 D N 1.850 122.260 120.400 0.017 0.000 2.368 16 D HA 0.041 4.655 4.640 -0.043 0.000 0.218 16 D C 0.062 176.344 176.300 -0.030 0.000 1.112 16 D CA -0.004 53.988 54.000 -0.013 0.000 0.834 16 D CB -0.199 40.591 40.800 -0.017 0.000 0.953 16 D HN 0.338 nan 8.370 nan 0.000 0.505 17 N N -0.013 118.694 118.700 0.012 0.000 2.336 17 N HA 0.167 4.881 4.740 -0.043 0.000 0.189 17 N C -0.199 175.285 175.510 -0.044 0.000 1.113 17 N CA 0.156 53.210 53.050 0.008 0.000 0.858 17 N CB 1.191 39.826 38.487 0.247 0.000 0.970 17 N HN 0.298 nan 8.380 nan 0.000 0.471 18 L N 0.344 121.532 121.223 -0.058 0.000 2.386 18 L HA 0.364 4.678 4.340 -0.043 0.000 0.271 18 L C -0.440 176.383 176.870 -0.078 0.000 0.993 18 L CA -0.518 54.280 54.840 -0.071 0.000 0.819 18 L CB 2.369 44.358 42.059 -0.116 0.000 1.294 18 L HN -0.251 nan 8.230 nan 0.000 0.414 19 T N 3.977 118.489 114.554 -0.070 0.000 2.753 19 T HA 0.452 4.776 4.350 -0.043 0.000 0.297 19 T C -0.267 174.393 174.700 -0.068 0.000 0.981 19 T CA -0.449 61.610 62.100 -0.069 0.000 0.956 19 T CB 0.560 69.389 68.868 -0.065 0.000 0.936 19 T HN 0.055 nan 8.240 nan 0.000 0.463 20 L N 4.179 125.356 121.223 -0.076 0.000 2.292 20 L HA 0.448 4.762 4.340 -0.043 0.000 0.284 20 L C 0.451 177.276 176.870 -0.074 0.000 1.065 20 L CA 0.102 54.889 54.840 -0.087 0.000 0.806 20 L CB 0.950 42.953 42.059 -0.094 0.000 1.175 20 L HN 0.608 nan 8.230 nan 0.000 0.431 21 Q N 1.067 120.821 119.800 -0.077 0.000 2.413 21 Q HA 0.682 4.996 4.340 -0.043 0.000 0.276 21 Q C 0.498 176.449 176.000 -0.083 0.000 1.099 21 Q CA -0.382 55.378 55.803 -0.072 0.000 0.814 21 Q CB 2.291 30.992 28.738 -0.062 0.000 1.379 21 Q HN 0.798 nan 8.270 nan 0.000 0.436 22 G N 1.204 109.955 108.800 -0.082 0.000 2.583 22 G HA2 -0.409 3.525 3.960 -0.043 0.000 0.292 22 G HA3 -0.409 3.525 3.960 -0.043 0.000 0.292 22 G C 0.634 175.483 174.900 -0.085 0.000 1.203 22 G CA 0.405 45.452 45.100 -0.089 0.000 0.987 22 G HN 0.869 nan 8.290 nan 0.000 0.554 23 A N 0.548 123.315 122.820 -0.088 0.000 2.167 23 A HA 0.651 4.945 4.320 -0.043 0.000 0.214 23 A C 1.877 179.414 177.584 -0.079 0.000 1.151 23 A CA 1.641 53.632 52.037 -0.078 0.000 0.735 23 A CB -0.798 18.159 19.000 -0.071 0.000 0.802 23 A HN 2.490 nan 8.150 nan 0.000 0.467 24 A N -0.072 122.692 122.820 -0.094 0.000 2.587 24 A HA 0.417 4.711 4.320 -0.043 0.000 0.235 24 A C -0.128 177.392 177.584 -0.107 0.000 1.044 24 A CA 0.768 52.737 52.037 -0.114 0.000 0.754 24 A CB -0.244 18.675 19.000 -0.136 0.000 0.968 24 A HN 1.288 nan 8.150 nan 0.000 0.509 25 L N 2.551 123.704 121.223 -0.117 0.000 2.545 25 L HA 0.666 4.980 4.340 -0.043 0.000 0.258 25 L C -1.417 175.387 176.870 -0.110 0.000 0.942 25 L CA -0.798 53.984 54.840 -0.096 0.000 0.855 25 L CB 1.485 43.505 42.059 -0.064 0.000 1.374 25 L HN 0.631 nan 8.230 nan 0.000 0.411 26 I N 3.272 123.791 120.570 -0.085 0.000 2.321 26 I HA 0.327 4.471 4.170 -0.043 0.000 0.291 26 I C 0.615 176.728 176.117 -0.006 0.000 0.998 26 I CA -0.399 60.866 61.300 -0.058 0.000 1.227 26 I CB 1.975 39.957 38.000 -0.029 0.000 1.368 26 I HN 0.718 nan 8.210 nan 0.000 0.466 27 T N 2.082 116.646 114.554 0.016 0.000 2.816 27 T HA 0.139 4.463 4.350 -0.043 0.000 0.282 27 T C 0.860 175.594 174.700 0.055 0.000 0.993 27 T CA -0.623 61.497 62.100 0.033 0.000 0.994 27 T CB 1.308 70.201 68.868 0.042 0.000 1.025 27 T HN 0.471 nan 8.240 nan 0.000 0.529 28 Q N 0.607 120.436 119.800 0.049 0.000 2.364 28 Q HA -0.047 4.267 4.340 -0.043 0.000 0.207 28 Q C 2.368 178.409 176.000 0.068 0.000 0.970 28 Q CA 1.492 57.326 55.803 0.053 0.000 0.888 28 Q CB -0.438 28.324 28.738 0.041 0.000 0.951 28 Q HN 0.937 nan 8.270 nan 0.000 0.469 29 S N -1.494 114.253 115.700 0.079 0.000 2.603 29 S HA 0.227 4.671 4.470 -0.043 0.000 0.220 29 S C 1.318 175.997 174.600 0.131 0.000 0.967 29 S CA 0.481 58.739 58.200 0.096 0.000 0.920 29 S CB 0.252 63.511 63.200 0.100 0.000 0.773 29 S HN 0.419 nan 8.310 nan 0.000 0.529 30 G N 0.162 109.047 108.800 0.142 0.000 2.141 30 G HA2 -0.218 3.716 3.960 -0.043 0.000 0.242 30 G HA3 -0.218 3.716 3.960 -0.043 0.000 0.242 30 G C -0.062 175.016 174.900 0.297 0.000 0.982 30 G CA 0.006 45.224 45.100 0.198 0.000 0.662 30 G HN 0.647 nan 8.290 nan 0.000 0.527 31 V N 0.894 120.942 119.914 0.224 0.000 2.472 31 V HA 0.680 4.774 4.120 -0.043 0.000 0.290 31 V C 0.430 176.536 176.094 0.019 0.000 1.037 31 V CA -0.806 61.602 62.300 0.179 0.000 0.908 31 V CB 1.772 33.664 31.823 0.115 0.000 0.985 31 V HN 0.458 nan 8.190 nan 0.000 0.454 32 L N 5.137 126.268 121.223 -0.154 0.000 2.259 32 L HA 0.421 4.735 4.340 -0.043 0.000 0.288 32 L C 0.069 176.777 176.870 -0.271 0.000 1.051 32 L CA 0.381 54.982 54.840 -0.398 0.000 0.824 32 L CB 0.822 42.310 42.059 -0.953 0.000 1.206 32 L HN 0.692 nan 8.230 nan 0.000 0.429 33 Q N 5.495 125.188 119.800 -0.179 0.000 2.421 33 Q HA 0.230 4.544 4.340 -0.043 0.000 0.242 33 Q C 0.827 176.760 176.000 -0.112 0.000 1.024 33 Q CA -0.260 55.474 55.803 -0.115 0.000 0.891 33 Q CB 1.489 30.188 28.738 -0.064 0.000 1.222 33 Q HN 0.810 nan 8.270 nan 0.000 0.483 34 L N 1.039 122.201 121.223 -0.101 0.000 2.046 34 L HA -0.098 4.216 4.340 -0.043 0.000 0.208 34 L C 1.212 178.052 176.870 -0.051 0.000 1.077 34 L CA 1.150 55.928 54.840 -0.103 0.000 0.747 34 L CB -0.207 41.784 42.059 -0.114 0.000 0.896 34 L HN 0.603 nan 8.230 nan 0.000 0.432 35 T N -3.076 111.496 114.554 0.030 0.000 2.932 35 T HA 0.284 4.608 4.350 -0.043 0.000 0.289 35 T C -0.323 174.392 174.700 0.025 0.000 1.039 35 T CA -0.936 61.194 62.100 0.050 0.000 1.024 35 T CB 2.328 71.308 68.868 0.187 0.000 1.090 35 T HN -0.068 nan 8.240 nan 0.000 0.496 36 K N 1.372 121.776 120.400 0.006 0.000 2.448 36 K HA 0.212 4.506 4.320 -0.043 0.000 0.278 36 K C -0.607 176.002 176.600 0.015 0.000 1.009 36 K CA -0.379 55.906 56.287 -0.004 0.000 0.995 36 K CB 0.183 32.668 32.500 -0.025 0.000 0.917 36 K HN 0.474 nan 8.250 nan 0.000 0.481 37 I N 4.052 124.628 120.570 0.009 0.000 2.362 37 I HA 0.157 4.301 4.170 -0.043 0.000 0.289 37 I C 0.257 176.385 176.117 0.018 0.000 0.994 37 I CA -0.699 60.612 61.300 0.018 0.000 1.158 37 I CB 1.168 39.175 38.000 0.013 0.000 1.315 37 I HN 0.752 nan 8.210 nan 0.000 0.451 38 N N 4.297 123.016 118.700 0.031 0.000 2.263 38 N HA -0.014 4.700 4.740 -0.043 0.000 0.239 38 N C 1.347 176.873 175.510 0.027 0.000 1.317 38 N CA -0.440 52.629 53.050 0.032 0.000 0.909 38 N CB 0.570 39.090 38.487 0.054 0.000 1.171 38 N HN 0.518 nan 8.380 nan 0.000 0.492 39 Q N 1.196 121.012 119.800 0.026 0.000 2.167 39 Q HA -0.182 4.132 4.340 -0.043 0.000 0.202 39 Q C 0.592 176.607 176.000 0.026 0.000 0.970 39 Q CA 1.520 57.337 55.803 0.023 0.000 0.855 39 Q CB -0.754 27.997 28.738 0.021 0.000 0.911 39 Q HN 0.695 nan 8.270 nan 0.000 0.438 40 N N 0.665 119.385 118.700 0.033 0.000 2.521 40 N HA 0.047 4.761 4.740 -0.043 0.000 0.188 40 N C 1.059 176.584 175.510 0.026 0.000 1.146 40 N CA 1.042 54.111 53.050 0.033 0.000 0.893 40 N CB -0.213 38.301 38.487 0.046 0.000 0.975 40 N HN 0.468 nan 8.380 nan 0.000 0.451 41 G N -0.793 108.021 108.800 0.024 0.000 2.179 41 G HA2 -0.253 3.681 3.960 -0.043 0.000 0.260 41 G HA3 -0.253 3.681 3.960 -0.043 0.000 0.260 41 G C -0.126 174.780 174.900 0.009 0.000 0.977 41 G CA 0.420 45.530 45.100 0.016 0.000 0.641 41 G HN 0.260 nan 8.290 nan 0.000 0.533 42 M N 1.331 120.942 119.600 0.020 0.000 2.367 42 M HA 0.390 4.844 4.480 -0.043 0.000 0.339 42 M C -2.245 174.081 176.300 0.043 0.000 1.177 42 M CA -2.729 52.579 55.300 0.014 0.000 1.068 42 M CB 0.814 33.439 32.600 0.042 0.000 1.602 42 M HN -0.018 nan 8.290 nan 0.000 0.457 43 P HA 0.238 nan 4.420 nan 0.000 0.276 43 P C -0.992 176.385 177.300 0.127 0.000 1.235 43 P CA -0.257 62.880 63.100 0.062 0.000 0.772 43 P CB 0.455 32.176 31.700 0.035 0.000 0.871 44 A N 5.507 128.394 122.820 0.111 0.000 2.354 44 A HA 0.477 4.771 4.320 -0.043 0.000 0.269 44 A C 0.359 178.049 177.584 0.175 0.000 1.109 44 A CA -0.796 51.320 52.037 0.132 0.000 0.800 44 A CB 0.132 19.145 19.000 0.020 0.000 1.045 44 A HN 0.663 nan 8.150 nan 0.000 0.489 45 W N 0.980 122.322 121.300 0.070 0.000 2.089 45 W HA 0.463 5.097 4.660 -0.042 0.000 0.362 45 W C -0.340 176.233 176.519 0.090 0.000 1.362 45 W CA -0.160 57.233 57.345 0.079 0.000 1.460 45 W CB -0.255 29.239 29.460 0.058 0.000 1.204 45 W HN 0.796 nan 8.180 nan 0.000 0.657 46 D N 0.548 121.044 120.400 0.161 0.000 2.699 46 D HA -0.217 4.397 4.640 -0.043 0.000 0.239 46 D C -1.021 175.200 176.300 -0.131 0.000 1.136 46 D CA 1.399 55.386 54.000 -0.022 0.000 0.668 46 D CB -1.095 39.346 40.800 -0.599 0.000 1.060 46 D HN 0.531 nan 8.370 nan 0.000 0.429 47 S N -0.445 115.228 115.700 -0.044 0.000 2.526 47 S HA 0.806 5.250 4.470 -0.043 0.000 0.293 47 S C -0.710 173.838 174.600 -0.087 0.000 1.092 47 S CA -0.133 58.020 58.200 -0.078 0.000 0.980 47 S CB 1.751 64.929 63.200 -0.037 0.000 1.048 47 S HN 0.157 nan 8.310 nan 0.000 0.483 48 T N 2.698 117.178 114.554 -0.123 0.000 2.921 48 T HA 0.748 5.072 4.350 -0.043 0.000 0.297 48 T C -0.329 174.296 174.700 -0.126 0.000 1.013 48 T CA -0.708 61.306 62.100 -0.144 0.000 0.990 48 T CB 1.574 70.329 68.868 -0.189 0.000 1.023 48 T HN 0.874 nan 8.240 nan 0.000 0.447 49 G N 2.029 110.752 108.800 -0.128 0.000 2.706 49 G HA2 0.751 4.685 3.960 -0.043 0.000 0.297 49 G HA3 0.751 4.685 3.960 -0.043 0.000 0.297 49 G C -1.498 173.326 174.900 -0.126 0.000 1.403 49 G CA -0.917 44.112 45.100 -0.118 0.000 0.954 49 G HN 0.633 nan 8.290 nan 0.000 0.500 50 R N -0.114 120.321 120.500 -0.108 0.000 2.836 50 R HA 0.824 5.138 4.340 -0.043 0.000 0.269 50 R C -1.275 174.968 176.300 -0.094 0.000 1.010 50 R CA -0.905 55.149 56.100 -0.078 0.000 0.930 50 R CB 2.562 32.858 30.300 -0.007 0.000 1.218 50 R HN 0.460 nan 8.270 nan 0.000 0.473 51 T N 1.821 116.313 114.554 -0.104 0.000 3.011 51 T HA 0.443 4.767 4.350 -0.043 0.000 0.303 51 T C -1.360 173.311 174.700 -0.048 0.000 0.997 51 T CA -0.658 61.376 62.100 -0.110 0.000 1.007 51 T CB 1.115 69.864 68.868 -0.197 0.000 1.017 51 T HN 0.072 nan 8.240 nan 0.000 0.443 52 L N 2.884 124.111 121.223 0.006 0.000 2.346 52 L HA 0.539 4.853 4.340 -0.043 0.000 0.274 52 L C -0.382 176.547 176.870 0.098 0.000 1.007 52 L CA -1.044 53.820 54.840 0.040 0.000 0.818 52 L CB 0.803 42.852 42.059 -0.017 0.000 1.284 52 L HN 0.623 nan 8.230 nan 0.000 0.424 53 Y N 1.630 121.915 120.300 -0.026 0.000 2.511 53 Y HA 0.264 4.805 4.550 -0.014 0.000 0.332 53 Y C 1.204 177.033 175.900 -0.117 0.000 1.177 53 Y CA -0.035 57.948 58.100 -0.195 0.000 1.422 53 Y CB 1.241 39.466 38.460 -0.392 0.000 1.271 53 Y HN 0.764 nan 8.280 nan 0.000 0.550 54 A N 5.643 128.079 122.820 -0.640 0.000 2.172 54 A HA -0.018 4.276 4.320 -0.043 0.000 0.216 54 A C 0.656 177.948 177.584 -0.487 0.000 1.154 54 A CA 0.833 52.578 52.037 -0.486 0.000 0.701 54 A CB -0.464 18.310 19.000 -0.377 0.000 0.789 54 A HN 0.645 nan 8.150 nan 0.000 0.465 55 K N 0.274 120.246 120.400 -0.715 0.000 2.270 55 K HA 0.462 4.756 4.320 -0.043 0.000 0.255 55 K C -3.052 173.572 176.600 0.039 0.000 0.936 55 K CA -2.123 54.009 56.287 -0.259 0.000 0.809 55 K CB 1.529 33.939 32.500 -0.149 0.000 1.131 55 K HN -0.064 nan 8.250 nan 0.000 0.427 56 P HA 0.112 nan 4.420 nan 0.000 0.274 56 P C -0.880 176.670 177.300 0.417 0.000 1.231 56 P CA -0.499 62.748 63.100 0.245 0.000 0.790 56 P CB 0.700 32.538 31.700 0.230 0.000 0.951 57 V N 2.138 122.261 119.914 0.347 0.000 2.459 57 V HA 0.185 4.279 4.120 -0.043 0.000 0.295 57 V C 0.105 176.212 176.094 0.020 0.000 1.029 57 V CA -0.502 61.945 62.300 0.245 0.000 0.874 57 V CB 1.045 32.973 31.823 0.176 0.000 0.985 57 V HN 0.578 nan 8.190 nan 0.000 0.438 58 H N 3.796 122.581 119.070 -0.476 0.000 2.969 58 H HA 0.225 4.757 4.556 -0.040 0.000 0.269 58 H C 0.680 175.766 175.328 -0.403 0.000 1.223 58 H CA -0.486 54.927 56.048 -1.058 0.000 1.400 58 H CB 0.946 29.962 29.762 -1.243 0.000 1.500 58 H HN 0.641 nan 8.280 nan 0.000 0.486 59 I N 6.259 126.757 120.570 -0.120 0.000 2.584 59 I HA -0.013 4.131 4.170 -0.043 0.000 0.255 59 I C -0.093 176.120 176.117 0.162 0.000 1.145 59 I CA 0.492 61.834 61.300 0.070 0.000 1.462 59 I CB 0.234 38.331 38.000 0.161 0.000 1.102 59 I HN 0.563 nan 8.210 nan 0.000 0.433 60 W N -0.517 120.669 121.300 -0.190 0.000 3.146 60 W HA 0.428 5.064 4.660 -0.041 0.000 0.319 60 W C -1.864 174.535 176.519 -0.200 0.000 1.258 60 W CA -1.330 55.913 57.345 -0.171 0.000 1.189 60 W CB 0.437 29.879 29.460 -0.031 0.000 1.412 60 W HN -0.087 nan 8.180 nan 0.000 0.567 61 D N 2.160 122.522 120.400 -0.064 0.000 2.408 61 D HA 0.324 4.938 4.640 -0.043 0.000 0.243 61 D C 0.995 177.276 176.300 -0.033 0.000 1.075 61 D CA -0.484 53.419 54.000 -0.162 0.000 0.832 61 D CB 1.874 42.611 40.800 -0.106 0.000 1.162 61 D HN 0.330 nan 8.370 nan 0.000 0.515 62 M N 2.486 121.919 119.600 -0.279 0.000 2.159 62 M HA -0.115 4.339 4.480 -0.043 0.000 0.263 62 M C 1.432 177.785 176.300 0.089 0.000 1.063 62 M CA 1.786 57.045 55.300 -0.068 0.000 1.110 62 M CB -0.066 32.428 32.600 -0.177 0.000 1.374 62 M HN 0.492 nan 8.290 nan 0.000 0.411 63 T N -0.428 114.153 114.554 0.045 0.000 2.643 63 T HA -0.131 4.193 4.350 -0.043 0.000 0.264 63 T C 1.720 176.466 174.700 0.076 0.000 1.045 63 T CA 2.253 64.390 62.100 0.061 0.000 1.155 63 T CB -0.826 68.072 68.868 0.049 0.000 0.863 63 T HN 0.667 nan 8.240 nan 0.000 0.420 64 T N -1.209 113.389 114.554 0.075 0.000 3.043 64 T HA 0.334 4.658 4.350 -0.043 0.000 0.263 64 T C 1.913 176.675 174.700 0.102 0.000 1.094 64 T CA 0.990 63.133 62.100 0.073 0.000 1.127 64 T CB -0.336 68.563 68.868 0.052 0.000 0.905 64 T HN 0.612 nan 8.240 nan 0.000 0.490 65 G N 1.821 110.720 108.800 0.165 0.000 2.184 65 G HA2 -0.279 3.655 3.960 -0.043 0.000 0.264 65 G HA3 -0.279 3.655 3.960 -0.043 0.000 0.264 65 G C 0.309 175.323 174.900 0.190 0.000 0.975 65 G CA 0.521 45.753 45.100 0.220 0.000 0.642 65 G HN 1.161 nan 8.290 nan 0.000 0.536 66 T N -1.973 112.669 114.554 0.147 0.000 2.899 66 T HA 0.630 4.954 4.350 -0.043 0.000 0.295 66 T C 0.260 175.055 174.700 0.158 0.000 1.033 66 T CA 0.008 62.172 62.100 0.106 0.000 1.084 66 T CB 2.506 71.403 68.868 0.048 0.000 0.979 66 T HN 1.708 nan 8.240 nan 0.000 0.532 67 V N 0.398 120.391 119.914 0.133 0.000 2.876 67 V HA 0.828 4.922 4.120 -0.043 0.000 0.312 67 V C -0.154 176.036 176.094 0.160 0.000 1.085 67 V CA -0.927 61.485 62.300 0.188 0.000 0.945 67 V CB 1.342 33.273 31.823 0.180 0.000 1.017 67 V HN 1.445 nan 8.190 nan 0.000 0.428 68 A N 4.161 127.097 122.820 0.193 0.000 2.371 68 A HA 0.750 5.044 4.320 -0.043 0.000 0.257 68 A C 0.404 178.181 177.584 0.321 0.000 1.089 68 A CA -0.084 52.071 52.037 0.197 0.000 0.794 68 A CB 0.485 19.589 19.000 0.174 0.000 1.029 68 A HN 1.139 nan 8.150 nan 0.000 0.488 69 S N 0.125 115.944 115.700 0.199 0.000 2.578 69 S HA 0.791 5.235 4.470 -0.043 0.000 0.283 69 S C -0.647 174.063 174.600 0.183 0.000 1.195 69 S CA -0.219 58.059 58.200 0.130 0.000 1.050 69 S CB 0.584 63.771 63.200 -0.023 0.000 1.012 69 S HN 0.793 nan 8.310 nan 0.000 0.511 70 F N -0.294 119.690 119.950 0.056 0.000 2.685 70 F HA 0.822 5.326 4.527 -0.039 0.000 0.315 70 F C -0.876 174.823 175.800 -0.169 0.000 1.126 70 F CA -1.002 56.912 58.000 -0.144 0.000 0.950 70 F CB 1.375 40.294 39.000 -0.136 0.000 1.360 70 F HN 0.525 nan 8.300 nan 0.000 0.469 71 E N 0.500 120.637 120.200 -0.105 0.000 2.343 71 E HA 0.506 4.830 4.350 -0.043 0.000 0.278 71 E C -2.002 174.515 176.600 -0.139 0.000 0.910 71 E CA -0.623 55.704 56.400 -0.123 0.000 0.757 71 E CB 2.558 32.147 29.700 -0.184 0.000 1.218 71 E HN 0.933 nan 8.360 nan 0.000 0.435 72 T N 2.801 117.361 114.554 0.010 0.000 2.909 72 T HA 0.626 4.950 4.350 -0.043 0.000 0.299 72 T C -1.406 173.360 174.700 0.110 0.000 1.073 72 T CA -0.553 61.610 62.100 0.104 0.000 0.999 72 T CB 0.983 69.984 68.868 0.220 0.000 1.098 72 T HN 0.454 nan 8.240 nan 0.000 0.477 73 R N 2.494 123.129 120.500 0.225 0.000 2.673 73 R HA 0.754 5.068 4.340 -0.043 0.000 0.281 73 R C -1.418 175.165 176.300 0.472 0.000 0.991 73 R CA -0.774 55.429 56.100 0.172 0.000 0.896 73 R CB 1.804 32.136 30.300 0.053 0.000 1.201 73 R HN 0.651 nan 8.270 nan 0.000 0.457 74 F N -1.996 118.074 119.950 0.201 0.000 2.693 74 F HA 0.631 5.133 4.527 -0.042 0.000 0.309 74 F C -1.264 174.638 175.800 0.171 0.000 1.129 74 F CA -0.957 57.199 58.000 0.258 0.000 0.948 74 F CB 1.763 40.914 39.000 0.251 0.000 1.315 74 F HN 0.205 nan 8.300 nan 0.000 0.447 75 S N 1.762 117.722 115.700 0.432 0.000 2.502 75 S HA 0.831 5.275 4.470 -0.043 0.000 0.304 75 S C -1.237 173.644 174.600 0.468 0.000 1.097 75 S CA -0.615 57.748 58.200 0.272 0.000 1.045 75 S CB 1.314 64.668 63.200 0.257 0.000 1.019 75 S HN 0.751 nan 8.310 nan 0.000 0.481 76 F N -0.058 120.036 119.950 0.239 0.000 2.664 76 F HA 0.914 5.415 4.527 -0.044 0.000 0.317 76 F C -0.589 175.369 175.800 0.263 0.000 1.108 76 F CA -1.052 57.065 58.000 0.195 0.000 0.957 76 F CB 1.189 40.254 39.000 0.109 0.000 1.365 76 F HN 0.485 nan 8.300 nan 0.000 0.475 77 S N 1.122 117.102 115.700 0.467 0.000 2.548 77 S HA 0.800 5.244 4.470 -0.043 0.000 0.276 77 S C -1.500 173.335 174.600 0.391 0.000 1.129 77 S CA -0.663 57.766 58.200 0.381 0.000 0.931 77 S CB 1.428 64.879 63.200 0.418 0.000 1.068 77 S HN 0.807 nan 8.310 nan 0.000 0.480 78 I N 1.794 122.581 120.570 0.361 0.000 2.436 78 I HA 0.474 4.618 4.170 -0.043 0.000 0.289 78 I C -0.310 175.890 176.117 0.139 0.000 1.010 78 I CA -0.380 61.053 61.300 0.221 0.000 1.098 78 I CB 2.026 40.207 38.000 0.302 0.000 1.266 78 I HN 0.748 nan 8.210 nan 0.000 0.434 79 E N 5.731 125.960 120.200 0.048 0.000 2.165 79 E HA 0.356 4.680 4.350 -0.043 0.000 0.266 79 E C -1.256 175.340 176.600 -0.007 0.000 0.889 79 E CA -0.624 55.793 56.400 0.028 0.000 0.756 79 E CB 1.476 31.189 29.700 0.021 0.000 1.131 79 E HN 0.488 nan 8.360 nan 0.000 0.411 80 Q N 4.936 124.738 119.800 0.003 0.000 2.462 80 Q HA 0.219 4.533 4.340 -0.043 0.000 0.247 80 Q C -1.746 174.231 176.000 -0.038 0.000 1.044 80 Q CA -1.670 54.134 55.803 0.001 0.000 0.803 80 Q CB 1.566 30.325 28.738 0.036 0.000 1.190 80 Q HN 0.458 nan 8.270 nan 0.000 0.507 81 P HA -0.114 nan 4.420 nan 0.000 0.225 81 P C -0.513 176.604 177.300 -0.305 0.000 1.156 81 P CA 0.944 63.886 63.100 -0.264 0.000 0.787 81 P CB 0.411 31.851 31.700 -0.433 0.000 0.802 82 Y N -0.987 119.323 120.300 0.016 0.000 2.446 82 Y HA 0.287 4.811 4.550 -0.043 0.000 0.338 82 Y C 2.000 177.904 175.900 0.007 0.000 1.055 82 Y CA -0.557 57.548 58.100 0.008 0.000 1.101 82 Y CB 1.145 39.607 38.460 0.003 0.000 1.221 82 Y HN -0.359 nan 8.280 nan 0.000 0.460 83 T N 1.627 116.302 114.554 0.202 0.000 2.942 83 T HA 0.017 4.341 4.350 -0.043 0.000 0.265 83 T C 0.240 174.984 174.700 0.074 0.000 1.062 83 T CA 0.811 62.971 62.100 0.100 0.000 1.139 83 T CB -0.083 68.825 68.868 0.066 0.000 0.883 83 T HN 0.595 nan 8.240 nan 0.000 0.468 84 R N 1.225 121.761 120.500 0.060 0.000 2.626 84 R HA 0.490 4.804 4.340 -0.043 0.000 0.274 84 R C -3.345 172.906 176.300 -0.081 0.000 1.031 84 R CA -1.796 54.302 56.100 -0.003 0.000 0.898 84 R CB 0.979 31.262 30.300 -0.029 0.000 1.222 84 R HN -0.080 nan 8.270 nan 0.000 0.455 85 P HA 0.146 nan 4.420 nan 0.000 0.277 85 P C -0.146 177.179 177.300 0.041 0.000 1.276 85 P CA -0.613 62.466 63.100 -0.034 0.000 0.788 85 P CB 0.738 32.391 31.700 -0.079 0.000 1.114 86 L N 1.162 122.435 121.223 0.083 0.000 2.485 86 L HA 0.150 4.464 4.340 -0.043 0.000 0.275 86 L C -1.488 175.489 176.870 0.177 0.000 1.207 86 L CA -1.571 53.353 54.840 0.140 0.000 0.855 86 L CB -0.449 41.725 42.059 0.192 0.000 1.114 86 L HN 0.337 nan 8.230 nan 0.000 0.485 87 P HA 0.351 nan 4.420 nan 0.000 0.274 87 P C -1.045 176.390 177.300 0.226 0.000 1.246 87 P CA -0.300 62.901 63.100 0.167 0.000 0.795 87 P CB 1.504 33.284 31.700 0.133 0.000 1.006 88 A N 0.568 123.499 122.820 0.184 0.000 2.586 88 A HA 0.418 4.712 4.320 -0.043 0.000 0.291 88 A C -0.225 177.497 177.584 0.230 0.000 1.062 88 A CA -0.438 51.709 52.037 0.182 0.000 0.666 88 A CB 0.683 19.649 19.000 -0.057 0.000 1.281 88 A HN 0.474 nan 8.150 nan 0.000 0.421 89 D N -0.532 120.005 120.400 0.229 0.000 2.473 89 D HA 0.416 5.030 4.640 -0.043 0.000 0.230 89 D C 0.782 177.185 176.300 0.172 0.000 1.097 89 D CA 1.558 55.662 54.000 0.173 0.000 0.861 89 D CB 1.482 42.349 40.800 0.111 0.000 1.114 89 D HN 1.415 nan 8.370 nan 0.000 0.500 90 G N 0.816 109.707 108.800 0.152 0.000 2.334 90 G HA2 0.228 4.162 3.960 -0.043 0.000 0.315 90 G HA3 0.228 4.162 3.960 -0.043 0.000 0.315 90 G C -1.782 172.993 174.900 -0.208 0.000 1.284 90 G CA -0.442 44.723 45.100 0.109 0.000 0.985 90 G HN 0.179 nan 8.290 nan 0.000 0.504 91 L N -2.628 118.560 121.223 -0.057 0.000 2.341 91 L HA 1.028 5.342 4.340 -0.043 0.000 0.254 91 L C -0.520 176.393 176.870 0.071 0.000 1.040 91 L CA -1.372 53.392 54.840 -0.128 0.000 0.837 91 L CB 1.906 43.846 42.059 -0.198 0.000 1.425 91 L HN 1.752 nan 8.230 nan 0.000 0.414 92 V N 0.741 120.691 119.914 0.060 0.000 3.077 92 V HA 0.593 4.687 4.120 -0.043 0.000 0.299 92 V C -1.775 174.452 176.094 0.221 0.000 1.276 92 V CA -0.451 61.968 62.300 0.198 0.000 0.993 92 V CB 2.100 33.987 31.823 0.107 0.000 1.076 92 V HN 0.900 nan 8.190 nan 0.000 0.434 93 F N 8.366 128.433 119.950 0.196 0.000 2.408 93 F HA 0.887 5.386 4.527 -0.046 0.000 0.344 93 F C -0.873 175.064 175.800 0.227 0.000 1.112 93 F CA -0.865 57.187 58.000 0.088 0.000 1.096 93 F CB 1.226 40.356 39.000 0.217 0.000 1.129 93 F HN 0.565 nan 8.300 nan 0.000 0.486 94 F N 4.319 123.736 119.950 -0.888 0.000 2.643 94 F HA 0.811 5.313 4.527 -0.041 0.000 0.314 94 F C -1.879 173.499 175.800 -0.703 0.000 1.096 94 F CA -1.741 55.866 58.000 -0.656 0.000 0.953 94 F CB 1.616 40.391 39.000 -0.375 0.000 1.345 94 F HN 0.351 nan 8.300 nan 0.000 0.468 95 M N 1.789 121.205 119.600 -0.306 0.000 2.327 95 M HA 0.758 5.212 4.480 -0.043 0.000 0.298 95 M C -0.362 175.945 176.300 0.011 0.000 1.065 95 M CA -0.488 54.661 55.300 -0.252 0.000 0.916 95 M CB 2.272 34.740 32.600 -0.219 0.000 1.630 95 M HN 1.127 nan 8.290 nan 0.000 0.442 96 G N 1.994 110.821 108.800 0.045 0.000 2.634 96 G HA2 0.652 4.586 3.960 -0.043 0.000 0.309 96 G HA3 0.652 4.586 3.960 -0.043 0.000 0.309 96 G C -3.457 171.499 174.900 0.092 0.000 1.299 96 G CA -0.997 44.164 45.100 0.101 0.000 0.798 96 G HN 0.309 nan 8.290 nan 0.000 0.490 97 P HA 0.186 nan 4.420 nan 0.000 0.265 97 P C 0.657 177.997 177.300 0.066 0.000 1.187 97 P CA 0.215 63.365 63.100 0.084 0.000 0.766 97 P CB 0.387 32.128 31.700 0.069 0.000 0.820 98 T N 0.218 114.809 114.554 0.062 0.000 2.856 98 T HA 0.136 4.460 4.350 -0.043 0.000 0.306 98 T C 0.401 175.107 174.700 0.009 0.000 1.062 98 T CA -0.600 61.521 62.100 0.035 0.000 1.083 98 T CB 0.048 68.932 68.868 0.026 0.000 0.984 98 T HN 0.388 nan 8.240 nan 0.000 0.542 99 K N -0.958 119.437 120.400 -0.008 0.000 3.160 99 K HA -0.152 4.142 4.320 -0.043 0.000 0.280 99 K C 0.453 177.045 176.600 -0.012 0.000 1.154 99 K CA 1.057 57.331 56.287 -0.021 0.000 0.822 99 K CB -2.652 29.829 32.500 -0.032 0.000 1.239 99 K HN 1.100 nan 8.250 nan 0.000 0.489 100 S N -0.047 115.656 115.700 0.005 0.000 2.617 100 S HA 0.593 5.037 4.470 -0.043 0.000 0.269 100 S C 0.277 174.869 174.600 -0.013 0.000 1.292 100 S CA -0.636 57.564 58.200 0.001 0.000 1.010 100 S CB 2.121 65.334 63.200 0.022 0.000 0.944 100 S HN 0.095 nan 8.310 nan 0.000 0.536 101 K N 0.920 121.298 120.400 -0.036 0.000 2.295 101 K HA 0.591 4.885 4.320 -0.043 0.000 0.239 101 K C -2.908 173.642 176.600 -0.084 0.000 0.991 101 K CA -2.387 53.869 56.287 -0.052 0.000 0.845 101 K CB 0.475 32.944 32.500 -0.052 0.000 1.197 101 K HN 0.414 nan 8.250 nan 0.000 0.441 102 P HA 0.029 nan 4.420 nan 0.000 0.266 102 P C -0.703 176.510 177.300 -0.145 0.000 1.195 102 P CA 0.264 63.277 63.100 -0.145 0.000 0.768 102 P CB 0.622 32.243 31.700 -0.132 0.000 0.838 103 A N 2.965 125.673 122.820 -0.186 0.000 3.696 103 A HA 0.319 4.613 4.320 -0.043 0.000 0.156 103 A C -0.007 177.499 177.584 -0.129 0.000 1.732 103 A CA -0.086 51.862 52.037 -0.148 0.000 1.004 103 A CB -0.110 18.785 19.000 -0.176 0.000 1.799 103 A HN 0.451 nan 8.150 nan 0.000 0.665 104 Q N 0.154 119.897 119.800 -0.095 0.000 2.352 104 Q HA 0.371 4.685 4.340 -0.043 0.000 0.260 104 Q C 0.577 176.552 176.000 -0.042 0.000 0.976 104 Q CA 0.563 56.343 55.803 -0.037 0.000 0.881 104 Q CB 0.902 29.667 28.738 0.044 0.000 1.235 104 Q HN 0.779 nan 8.270 nan 0.000 0.419 105 G N 0.955 109.628 108.800 -0.211 0.000 2.666 105 G HA2 0.267 4.201 3.960 -0.043 0.000 0.207 105 G HA3 0.267 4.201 3.960 -0.043 0.000 0.207 105 G C -0.573 174.199 174.900 -0.213 0.000 1.481 105 G CA -0.115 44.782 45.100 -0.339 0.000 1.071 105 G HN 0.634 nan 8.290 nan 0.000 0.572 106 Y N -1.380 118.941 120.300 0.034 0.000 2.885 106 Y HA -0.314 4.211 4.550 -0.042 0.000 0.466 106 Y C 2.418 178.310 175.900 -0.014 0.000 1.189 106 Y CA 0.820 58.918 58.100 -0.004 0.000 2.539 106 Y CB -1.679 36.775 38.460 -0.009 0.000 1.224 106 Y HN 0.765 nan 8.280 nan 0.000 0.631 107 G N -1.357 107.527 108.800 0.141 0.000 2.527 107 G HA2 -0.174 3.760 3.960 -0.043 0.000 0.219 107 G HA3 -0.174 3.760 3.960 -0.043 0.000 0.219 107 G C 0.856 175.819 174.900 0.106 0.000 1.117 107 G CA 1.245 46.429 45.100 0.140 0.000 0.759 107 G HN 0.549 nan 8.290 nan 0.000 0.556 108 Y N -0.420 120.049 120.300 0.281 0.000 2.490 108 Y HA 0.335 4.859 4.550 -0.044 0.000 0.281 108 Y C 1.732 177.657 175.900 0.042 0.000 1.174 108 Y CA -0.793 57.391 58.100 0.140 0.000 1.295 108 Y CB -0.048 38.454 38.460 0.070 0.000 1.062 108 Y HN 0.029 nan 8.280 nan 0.000 0.522 109 L N -0.538 120.743 121.223 0.096 0.000 4.367 109 L HA -0.365 3.949 4.340 -0.043 0.000 0.424 109 L C 1.436 178.204 176.870 -0.170 0.000 1.152 109 L CA 0.871 55.687 54.840 -0.040 0.000 0.974 109 L CB -2.028 40.021 42.059 -0.017 0.000 2.012 109 L HN 0.481 nan 8.230 nan 0.000 0.922 110 G N 0.077 108.777 108.800 -0.166 0.000 2.159 110 G HA2 -0.330 3.604 3.960 -0.043 0.000 0.256 110 G HA3 -0.330 3.604 3.960 -0.043 0.000 0.256 110 G C 0.511 175.153 174.900 -0.430 0.000 0.977 110 G CA 0.565 45.507 45.100 -0.264 0.000 0.652 110 G HN 0.863 nan 8.290 nan 0.000 0.531 111 I N -4.461 115.788 120.570 -0.535 0.000 4.439 111 I HA 0.650 4.794 4.170 -0.043 0.000 0.331 111 I C 0.098 175.592 176.117 -1.038 0.000 1.345 111 I CA -0.561 60.201 61.300 -0.896 0.000 1.193 111 I CB 0.317 37.545 38.000 -1.287 0.000 1.221 111 I HN -0.064 nan 8.210 nan 0.000 0.429 112 F N 1.022 120.763 119.950 -0.348 0.000 2.611 112 F HA 0.536 5.038 4.527 -0.041 0.000 0.324 112 F C 0.887 176.481 175.800 -0.345 0.000 1.061 112 F CA -0.946 56.755 58.000 -0.498 0.000 0.954 112 F CB 0.974 39.618 39.000 -0.592 0.000 1.301 112 F HN -0.243 nan 8.300 nan 0.000 0.482 113 N N 0.326 119.003 118.700 -0.037 0.000 2.250 113 N HA 0.085 4.799 4.740 -0.043 0.000 0.190 113 N C -0.656 174.531 175.510 -0.539 0.000 1.116 113 N CA 0.266 53.191 53.050 -0.208 0.000 0.881 113 N CB 0.096 38.578 38.487 -0.008 0.000 1.006 113 N HN 0.770 nan 8.380 nan 0.000 0.491 114 N N -1.578 116.772 118.700 -0.585 0.000 3.364 114 N HA 0.095 4.809 4.740 -0.043 0.000 0.294 114 N C -0.481 174.782 175.510 -0.411 0.000 1.562 114 N CA -0.547 52.153 53.050 -0.584 0.000 0.862 114 N CB 0.232 38.612 38.487 -0.178 0.000 1.691 114 N HN -0.190 nan 8.380 nan 0.000 0.572 115 S N -2.106 113.473 115.700 -0.201 0.000 2.574 115 S HA 0.311 4.755 4.470 -0.043 0.000 0.242 115 S C -0.188 174.290 174.600 -0.203 0.000 0.982 115 S CA -0.562 57.440 58.200 -0.330 0.000 0.977 115 S CB -0.388 62.589 63.200 -0.372 0.000 0.814 115 S HN 0.378 nan 8.310 nan 0.000 0.464 116 K N 1.633 121.971 120.400 -0.104 0.000 2.098 116 K HA 0.302 4.596 4.320 -0.043 0.000 0.257 116 K C -0.249 176.334 176.600 -0.029 0.000 0.999 116 K CA -0.294 55.966 56.287 -0.045 0.000 0.924 116 K CB 0.705 33.193 32.500 -0.019 0.000 1.028 116 K HN 0.374 nan 8.250 nan 0.000 0.466 117 Q N 1.812 121.598 119.800 -0.025 0.000 2.509 117 Q HA 0.073 4.387 4.340 -0.043 0.000 0.230 117 Q C -1.265 174.755 176.000 0.033 0.000 1.089 117 Q CA -0.147 55.654 55.803 -0.004 0.000 0.901 117 Q CB 0.508 29.233 28.738 -0.022 0.000 1.208 117 Q HN 0.296 nan 8.270 nan 0.000 0.529 118 D N 1.978 122.436 120.400 0.097 0.000 2.344 118 D HA 0.056 4.670 4.640 -0.043 0.000 0.239 118 D C 0.615 176.934 176.300 0.032 0.000 1.064 118 D CA -0.414 53.567 54.000 -0.032 0.000 0.829 118 D CB 1.079 41.686 40.800 -0.322 0.000 1.129 118 D HN 0.650 nan 8.370 nan 0.000 0.506 119 N N 1.745 120.452 118.700 0.013 0.000 2.364 119 N HA -0.209 4.505 4.740 -0.043 0.000 0.183 119 N C 1.224 176.760 175.510 0.042 0.000 1.022 119 N CA 1.179 54.258 53.050 0.049 0.000 0.883 119 N CB -0.501 38.007 38.487 0.035 0.000 0.965 119 N HN 0.269 nan 8.380 nan 0.000 0.438 120 S N -1.228 114.445 115.700 -0.045 0.000 2.515 120 S HA -0.056 4.388 4.470 -0.043 0.000 0.231 120 S C 1.532 176.125 174.600 -0.011 0.000 0.987 120 S CA -0.043 58.123 58.200 -0.057 0.000 0.936 120 S CB -0.623 62.500 63.200 -0.128 0.000 0.766 120 S HN 0.221 nan 8.310 nan 0.000 0.528 121 Y N 1.781 122.119 120.300 0.063 0.000 2.242 121 Y HA 0.041 4.564 4.550 -0.044 0.000 0.291 121 Y C 1.526 177.471 175.900 0.075 0.000 1.137 121 Y CA 0.794 58.946 58.100 0.086 0.000 1.181 121 Y CB -0.901 37.684 38.460 0.207 0.000 0.989 121 Y HN 0.358 nan 8.280 nan 0.000 0.527 122 Q N 0.255 120.205 119.800 0.251 0.000 2.434 122 Q HA -0.199 4.115 4.340 -0.043 0.000 0.299 122 Q C -0.661 175.440 176.000 0.168 0.000 1.286 122 Q CA 0.853 56.765 55.803 0.183 0.000 0.872 122 Q CB -2.105 26.724 28.738 0.152 0.000 1.193 122 Q HN 0.250 nan 8.270 nan 0.000 0.466 123 T N 0.566 115.235 114.554 0.191 0.000 2.861 123 T HA 0.659 4.983 4.350 -0.043 0.000 0.287 123 T C -0.655 174.138 174.700 0.156 0.000 1.003 123 T CA -0.666 61.509 62.100 0.125 0.000 0.977 123 T CB 1.870 70.716 68.868 -0.037 0.000 0.996 123 T HN 0.246 nan 8.240 nan 0.000 0.448 124 L N 2.681 123.977 121.223 0.121 0.000 2.356 124 L HA 0.844 5.158 4.340 -0.043 0.000 0.277 124 L C -0.310 176.647 176.870 0.145 0.000 0.996 124 L CA -0.239 54.687 54.840 0.143 0.000 0.822 124 L CB 1.245 43.378 42.059 0.124 0.000 1.256 124 L HN 0.880 nan 8.230 nan 0.000 0.413 125 G N 3.447 112.363 108.800 0.193 0.000 2.696 125 G HA2 0.573 4.507 3.960 -0.043 0.000 0.295 125 G HA3 0.573 4.507 3.960 -0.043 0.000 0.295 125 G C -1.882 173.168 174.900 0.250 0.000 1.398 125 G CA -0.346 44.880 45.100 0.209 0.000 0.920 125 G HN 0.325 nan 8.290 nan 0.000 0.492 126 V N 1.768 121.874 119.914 0.320 0.000 2.326 126 V HA 0.363 4.457 4.120 -0.043 0.000 0.281 126 V C 0.097 176.245 176.094 0.091 0.000 1.015 126 V CA -0.725 61.709 62.300 0.223 0.000 0.823 126 V CB 0.774 32.804 31.823 0.346 0.000 1.009 126 V HN 0.941 nan 8.190 nan 0.000 0.436 127 E N 4.038 124.195 120.200 -0.072 0.000 2.250 127 E HA 0.646 4.970 4.350 -0.043 0.000 0.269 127 E C -1.471 174.817 176.600 -0.521 0.000 1.018 127 E CA -0.696 55.641 56.400 -0.104 0.000 0.873 127 E CB 1.559 31.288 29.700 0.047 0.000 1.134 127 E HN 0.408 nan 8.360 nan 0.000 0.403 128 F N 1.082 121.097 119.950 0.109 0.000 2.686 128 F HA 0.205 4.705 4.527 -0.044 0.000 0.365 128 F C -0.468 175.388 175.800 0.094 0.000 1.196 128 F CA -0.963 57.136 58.000 0.165 0.000 1.198 128 F CB 1.194 40.238 39.000 0.073 0.000 1.454 128 F HN 0.414 nan 8.300 nan 0.000 0.539 129 D N 1.398 121.797 120.400 -0.002 0.000 2.295 129 D HA 0.135 4.749 4.640 -0.043 0.000 0.248 129 D C 1.117 177.323 176.300 -0.157 0.000 1.154 129 D CA 0.200 54.109 54.000 -0.151 0.000 0.857 129 D CB 1.469 41.987 40.800 -0.470 0.000 1.117 129 D HN 0.537 nan 8.370 nan 0.000 0.468 130 T N 0.861 115.436 114.554 0.035 0.000 3.040 130 T HA 0.180 4.505 4.350 -0.043 0.000 0.250 130 T C 0.411 175.177 174.700 0.110 0.000 1.058 130 T CA -0.384 61.752 62.100 0.060 0.000 0.988 130 T CB -0.076 68.884 68.868 0.154 0.000 0.993 130 T HN 0.232 nan 8.240 nan 0.000 0.519 131 F N 1.689 121.624 119.950 -0.025 0.000 2.529 131 F HA 0.641 5.142 4.527 -0.043 0.000 0.320 131 F C -0.306 175.460 175.800 -0.057 0.000 1.118 131 F CA -1.188 56.792 58.000 -0.033 0.000 0.915 131 F CB 2.292 41.279 39.000 -0.022 0.000 1.161 131 F HN -0.076 nan 8.300 nan 0.000 0.445 132 S N 5.145 120.377 115.700 -0.780 0.000 2.416 132 S HA 0.315 4.759 4.470 -0.043 0.000 0.302 132 S C -0.305 173.922 174.600 -0.622 0.000 1.120 132 S CA -0.412 57.468 58.200 -0.533 0.000 1.067 132 S CB -0.767 62.180 63.200 -0.422 0.000 1.057 132 S HN 0.766 nan 8.310 nan 0.000 0.518 133 N N 4.974 123.396 118.700 -0.464 0.000 2.379 133 N HA 0.329 5.043 4.740 -0.043 0.000 0.260 133 N C -1.486 173.604 175.510 -0.699 0.000 1.254 133 N CA -1.540 51.088 53.050 -0.704 0.000 0.958 133 N CB 0.337 37.843 38.487 -1.636 0.000 1.208 133 N HN 0.310 nan 8.380 nan 0.000 0.532 134 P HA -0.116 nan 4.420 nan 0.000 0.222 134 P C 0.283 177.508 177.300 -0.126 0.000 1.147 134 P CA 1.295 64.239 63.100 -0.260 0.000 0.790 134 P CB -0.057 31.583 31.700 -0.100 0.000 0.780 135 W N -0.561 120.752 121.300 0.022 0.000 3.290 135 W HA 0.355 4.989 4.660 -0.043 0.000 0.287 135 W C -0.204 176.315 176.519 -0.001 0.000 1.288 135 W CA -0.597 56.757 57.345 0.013 0.000 1.725 135 W CB -0.923 28.552 29.460 0.025 0.000 1.103 135 W HN -0.268 nan 8.180 nan 0.000 0.670 136 D N 2.316 122.642 120.400 -0.124 0.000 2.277 136 D HA 0.247 4.861 4.640 -0.043 0.000 0.250 136 D C -1.890 174.345 176.300 -0.108 0.000 1.032 136 D CA -1.617 52.356 54.000 -0.045 0.000 0.947 136 D CB 1.136 41.902 40.800 -0.057 0.000 1.159 136 D HN -0.192 nan 8.370 nan 0.000 0.460 137 P HA 0.182 nan 4.420 nan 0.000 0.274 137 P C -2.174 175.040 177.300 -0.142 0.000 1.246 137 P CA -1.105 61.894 63.100 -0.168 0.000 0.795 137 P CB 0.312 31.866 31.700 -0.244 0.000 1.006 138 P HA -0.092 nan 4.420 nan 0.000 0.217 138 P C -0.011 177.239 177.300 -0.084 0.000 1.150 138 P CA 1.434 64.473 63.100 -0.103 0.000 0.832 138 P CB -0.034 31.618 31.700 -0.080 0.000 0.787 139 Q N 0.307 120.073 119.800 -0.057 0.000 2.297 139 Q HA 0.340 4.654 4.340 -0.043 0.000 0.267 139 Q C -0.187 175.854 176.000 0.069 0.000 1.006 139 Q CA -0.028 55.764 55.803 -0.018 0.000 0.896 139 Q CB 0.247 28.980 28.738 -0.008 0.000 1.186 139 Q HN 0.024 nan 8.270 nan 0.000 0.392 140 V N -0.152 119.764 119.914 0.003 0.000 2.841 140 V HA 0.797 4.891 4.120 -0.043 0.000 0.310 140 V C -2.485 173.513 176.094 -0.159 0.000 1.090 140 V CA -2.333 59.951 62.300 -0.027 0.000 0.930 140 V CB 1.763 33.549 31.823 -0.063 0.000 1.014 140 V HN 0.696 nan 8.190 nan 0.000 0.425 141 P HA 0.477 nan 4.420 nan 0.000 0.276 141 P C -1.227 175.852 177.300 -0.369 0.000 1.252 141 P CA 0.132 62.962 63.100 -0.451 0.000 0.802 141 P CB 0.685 31.934 31.700 -0.752 0.000 1.035 142 H N -1.256 117.794 119.070 -0.034 0.000 2.996 142 H HA 0.505 5.035 4.556 -0.043 0.000 0.368 142 H C -0.945 174.572 175.328 0.315 0.000 1.185 142 H CA -1.007 55.155 56.048 0.188 0.000 1.160 142 H CB 0.722 30.531 29.762 0.079 0.000 1.820 142 H HN 0.183 nan 8.280 nan 0.000 0.547 143 I N 1.419 122.223 120.570 0.389 0.000 2.472 143 I HA 0.485 4.629 4.170 -0.043 0.000 0.290 143 I C 0.681 176.869 176.117 0.119 0.000 1.016 143 I CA -0.175 61.136 61.300 0.017 0.000 1.348 143 I CB 1.648 39.607 38.000 -0.069 0.000 1.417 143 I HN 0.772 nan 8.210 nan 0.000 0.521 144 G N 5.950 114.757 108.800 0.012 0.000 2.682 144 G HA2 0.675 4.609 3.960 -0.043 0.000 0.300 144 G HA3 0.675 4.609 3.960 -0.043 0.000 0.300 144 G C -1.133 173.808 174.900 0.069 0.000 1.391 144 G CA -0.512 44.655 45.100 0.113 0.000 0.990 144 G HN 0.455 nan 8.290 nan 0.000 0.501 145 I N 2.095 122.722 120.570 0.095 0.000 2.307 145 I HA 0.228 4.372 4.170 -0.043 0.000 0.289 145 I C -0.910 175.275 176.117 0.114 0.000 1.021 145 I CA -0.701 60.668 61.300 0.116 0.000 1.224 145 I CB 1.523 39.595 38.000 0.120 0.000 1.376 145 I HN 0.227 nan 8.210 nan 0.000 0.470 146 D N 6.744 127.227 120.400 0.139 0.000 2.280 146 D HA 0.353 4.967 4.640 -0.043 0.000 0.236 146 D C -0.472 175.919 176.300 0.151 0.000 1.082 146 D CA -0.148 53.931 54.000 0.132 0.000 0.834 146 D CB 2.475 43.401 40.800 0.210 0.000 1.100 146 D HN 0.046 nan 8.370 nan 0.000 0.486 147 V N 3.957 123.928 119.914 0.095 0.000 2.340 147 V HA 0.187 4.281 4.120 -0.043 0.000 0.277 147 V C 0.193 176.341 176.094 0.089 0.000 1.017 147 V CA -0.829 61.536 62.300 0.108 0.000 0.820 147 V CB 0.674 32.547 31.823 0.082 0.000 1.028 147 V HN 0.532 nan 8.190 nan 0.000 0.436 148 N N 1.784 120.590 118.700 0.176 0.000 2.741 148 N HA -0.182 4.532 4.740 -0.043 0.000 0.251 148 N C -0.026 175.486 175.510 0.004 0.000 1.112 148 N CA 1.608 54.798 53.050 0.232 0.000 0.750 148 N CB -0.674 37.934 38.487 0.201 0.000 1.119 148 N HN 0.811 nan 8.380 nan 0.000 0.561 149 S N -1.303 114.139 115.700 -0.430 0.000 2.565 149 S HA 0.454 4.898 4.470 -0.043 0.000 0.274 149 S C 0.307 174.214 174.600 -1.155 0.000 1.144 149 S CA -0.654 57.016 58.200 -0.884 0.000 0.849 149 S CB 0.845 63.828 63.200 -0.360 0.000 1.103 149 S HN 0.019 nan 8.310 nan 0.000 0.455 150 I N 2.667 122.485 120.570 -1.254 0.000 2.928 150 I HA 0.270 4.414 4.170 -0.043 0.000 0.266 150 I C 0.870 176.773 176.117 -0.355 0.000 1.234 150 I CA 0.758 61.631 61.300 -0.712 0.000 1.483 150 I CB -0.118 37.493 38.000 -0.647 0.000 1.097 150 I HN 0.512 nan 8.210 nan 0.000 0.455 151 R N 1.255 121.546 120.500 -0.347 0.000 2.325 151 R HA 0.248 4.562 4.340 -0.043 0.000 0.323 151 R C 0.310 176.591 176.300 -0.032 0.000 1.177 151 R CA -0.171 55.880 56.100 -0.083 0.000 1.018 151 R CB -0.026 30.235 30.300 -0.067 0.000 1.070 151 R HN 0.196 nan 8.270 nan 0.000 0.495 152 S N 2.814 118.541 115.700 0.046 0.000 2.558 152 S HA -0.039 4.405 4.470 -0.043 0.000 0.287 152 S C 1.861 176.484 174.600 0.038 0.000 1.321 152 S CA -0.260 57.973 58.200 0.054 0.000 1.048 152 S CB 0.415 63.672 63.200 0.097 0.000 0.844 152 S HN 0.644 nan 8.310 nan 0.000 0.512 153 I N -1.771 118.824 120.570 0.043 0.000 3.059 153 I HA 0.341 4.485 4.170 -0.043 0.000 0.270 153 I C 0.492 176.634 176.117 0.043 0.000 1.238 153 I CA 0.508 61.831 61.300 0.039 0.000 1.478 153 I CB 0.014 38.041 38.000 0.045 0.000 1.097 153 I HN 0.284 nan 8.210 nan 0.000 0.455 154 K N 0.370 120.802 120.400 0.052 0.000 2.543 154 K HA 0.540 4.834 4.320 -0.043 0.000 0.255 154 K C -1.224 175.411 176.600 0.058 0.000 0.934 154 K CA -0.329 55.989 56.287 0.052 0.000 0.810 154 K CB 2.308 34.846 32.500 0.064 0.000 1.315 154 K HN 0.004 nan 8.250 nan 0.000 0.433 155 T N 2.388 116.967 114.554 0.042 0.000 2.900 155 T HA 0.527 4.851 4.350 -0.043 0.000 0.295 155 T C -1.817 172.927 174.700 0.074 0.000 1.044 155 T CA -0.457 61.669 62.100 0.044 0.000 0.995 155 T CB 1.483 70.301 68.868 -0.083 0.000 1.072 155 T HN 0.461 nan 8.240 nan 0.000 0.473 156 Q N 3.570 123.451 119.800 0.136 0.000 2.350 156 Q HA 0.413 4.727 4.340 -0.043 0.000 0.255 156 Q C -2.870 173.274 176.000 0.241 0.000 0.951 156 Q CA -1.944 53.960 55.803 0.167 0.000 0.751 156 Q CB 1.798 30.640 28.738 0.174 0.000 1.296 156 Q HN 0.248 nan 8.270 nan 0.000 0.453 157 P HA 0.325 nan 4.420 nan 0.000 0.274 157 P C -0.951 176.449 177.300 0.167 0.000 1.231 157 P CA -0.128 63.082 63.100 0.184 0.000 0.790 157 P CB 0.414 32.173 31.700 0.099 0.000 0.951 158 F N -1.469 118.395 119.950 -0.144 0.000 2.643 158 F HA 0.555 5.056 4.527 -0.043 0.000 0.314 158 F C -0.942 174.763 175.800 -0.158 0.000 1.096 158 F CA -1.534 56.160 58.000 -0.510 0.000 0.953 158 F CB 1.491 39.837 39.000 -1.090 0.000 1.345 158 F HN 0.234 nan 8.300 nan 0.000 0.468 159 Q N 2.518 122.359 119.800 0.069 0.000 2.278 159 Q HA 0.483 4.797 4.340 -0.043 0.000 0.257 159 Q C -1.370 174.722 176.000 0.154 0.000 0.928 159 Q CA -1.040 54.805 55.803 0.071 0.000 0.932 159 Q CB 1.618 30.462 28.738 0.177 0.000 1.221 159 Q HN 0.886 nan 8.270 nan 0.000 0.434 160 L N 4.059 125.276 121.223 -0.010 0.000 2.367 160 L HA 0.175 4.489 4.340 -0.043 0.000 0.275 160 L C -0.587 176.232 176.870 -0.086 0.000 1.129 160 L CA 0.482 55.379 54.840 0.094 0.000 0.839 160 L CB 0.926 43.019 42.059 0.056 0.000 1.133 160 L HN 0.587 nan 8.230 nan 0.000 0.453 161 D N 3.909 124.087 120.400 -0.370 0.000 2.485 161 D HA 0.075 4.689 4.640 -0.043 0.000 0.221 161 D C -0.395 175.802 176.300 -0.172 0.000 1.112 161 D CA -0.355 53.364 54.000 -0.467 0.000 0.911 161 D CB 0.138 40.291 40.800 -1.079 0.000 1.019 161 D HN 0.443 nan 8.370 nan 0.000 0.516 162 N N 1.676 120.339 118.700 -0.061 0.000 2.332 162 N HA -0.019 4.695 4.740 -0.043 0.000 0.274 162 N C 1.374 176.900 175.510 0.026 0.000 1.351 162 N CA 1.505 54.560 53.050 0.009 0.000 0.875 162 N CB 0.244 38.731 38.487 -0.001 0.000 1.140 162 N HN 0.691 nan 8.380 nan 0.000 0.489 163 G N 2.043 110.889 108.800 0.078 0.000 2.184 163 G HA2 -0.256 3.678 3.960 -0.043 0.000 0.264 163 G HA3 -0.256 3.678 3.960 -0.043 0.000 0.264 163 G C 0.016 174.977 174.900 0.103 0.000 0.975 163 G CA 0.121 45.275 45.100 0.089 0.000 0.642 163 G HN 0.604 nan 8.290 nan 0.000 0.536 164 Q N -0.051 119.812 119.800 0.105 0.000 2.260 164 Q HA 0.569 4.883 4.340 -0.043 0.000 0.242 164 Q C 0.561 176.690 176.000 0.215 0.000 0.932 164 Q CA -0.589 55.287 55.803 0.122 0.000 0.891 164 Q CB 1.799 30.574 28.738 0.062 0.000 1.222 164 Q HN 0.234 nan 8.270 nan 0.000 0.453 165 V N 1.432 121.411 119.914 0.109 0.000 2.508 165 V HA 0.378 4.472 4.120 -0.043 0.000 0.281 165 V C 0.073 176.092 176.094 -0.125 0.000 1.041 165 V CA -0.359 61.942 62.300 0.003 0.000 1.016 165 V CB 0.766 32.528 31.823 -0.102 0.000 0.984 165 V HN 0.790 nan 8.190 nan 0.000 0.478 166 A N 5.346 127.852 122.820 -0.523 0.000 2.317 166 A HA 0.706 5.000 4.320 -0.043 0.000 0.327 166 A C -0.207 176.970 177.584 -0.677 0.000 1.178 166 A CA -0.789 50.684 52.037 -0.939 0.000 0.817 166 A CB 0.585 18.606 19.000 -1.632 0.000 1.189 166 A HN 0.752 nan 8.150 nan 0.000 0.489 167 N N 0.899 119.313 118.700 -0.478 0.000 2.421 167 N HA 0.523 5.237 4.740 -0.043 0.000 0.285 167 N C -1.011 174.274 175.510 -0.375 0.000 1.027 167 N CA -0.181 52.674 53.050 -0.326 0.000 0.918 167 N CB 1.859 40.232 38.487 -0.191 0.000 1.152 167 N HN 0.313 nan 8.380 nan 0.000 0.485 168 V N 1.809 121.452 119.914 -0.451 0.000 2.604 168 V HA 0.516 4.610 4.120 -0.043 0.000 0.305 168 V C -0.200 175.678 176.094 -0.361 0.000 1.043 168 V CA -0.778 61.223 62.300 -0.499 0.000 0.888 168 V CB 2.202 33.431 31.823 -0.991 0.000 0.995 168 V HN 0.291 nan 8.190 nan 0.000 0.429 169 V N 5.853 125.647 119.914 -0.200 0.000 2.525 169 V HA 0.554 4.648 4.120 -0.043 0.000 0.299 169 V C -0.575 175.464 176.094 -0.091 0.000 1.034 169 V CA -0.315 61.907 62.300 -0.130 0.000 0.863 169 V CB 1.784 33.545 31.823 -0.103 0.000 0.999 169 V HN 0.707 nan 8.190 nan 0.000 0.423 170 I N 4.630 125.155 120.570 -0.075 0.000 2.418 170 I HA 0.568 4.712 4.170 -0.043 0.000 0.287 170 I C -0.354 175.690 176.117 -0.121 0.000 1.008 170 I CA -0.496 60.782 61.300 -0.037 0.000 1.104 170 I CB 1.911 39.955 38.000 0.072 0.000 1.264 170 I HN 0.509 nan 8.210 nan 0.000 0.438 171 K N 5.430 125.647 120.400 -0.307 0.000 2.371 171 K HA 0.486 4.780 4.320 -0.043 0.000 0.251 171 K C -1.968 174.376 176.600 -0.427 0.000 0.934 171 K CA -0.724 55.283 56.287 -0.466 0.000 0.798 171 K CB 2.310 34.371 32.500 -0.731 0.000 1.204 171 K HN 0.482 nan 8.250 nan 0.000 0.427 172 Y N 2.780 122.690 120.300 -0.651 0.000 2.338 172 Y HA 0.321 4.845 4.550 -0.043 0.000 0.333 172 Y C -1.375 174.321 175.900 -0.340 0.000 0.968 172 Y CA -0.878 56.879 58.100 -0.571 0.000 1.123 172 Y CB 1.440 39.191 38.460 -1.183 0.000 1.165 172 Y HN 0.565 nan 8.280 nan 0.000 0.452 173 D N 5.529 125.521 120.400 -0.681 0.000 2.412 173 D HA 0.312 4.926 4.640 -0.043 0.000 0.224 173 D C 0.676 176.537 176.300 -0.733 0.000 1.093 173 D CA 0.145 53.852 54.000 -0.487 0.000 0.850 173 D CB 1.957 42.609 40.800 -0.247 0.000 1.046 173 D HN 0.820 nan 8.370 nan 0.000 0.507 174 A N 2.492 125.023 122.820 -0.482 0.000 1.972 174 A HA -0.199 4.095 4.320 -0.043 0.000 0.219 174 A C 2.158 179.637 177.584 -0.176 0.000 1.169 174 A CA 1.868 53.749 52.037 -0.261 0.000 0.635 174 A CB -0.271 18.745 19.000 0.026 0.000 0.810 174 A HN 0.546 nan 8.150 nan 0.000 0.446 175 S N 0.539 116.147 115.700 -0.155 0.000 2.356 175 S HA -0.180 4.264 4.470 -0.043 0.000 0.223 175 S C 2.026 176.558 174.600 -0.113 0.000 1.032 175 S CA 1.866 60.005 58.200 -0.103 0.000 1.005 175 S CB -0.906 62.243 63.200 -0.085 0.000 0.867 175 S HN 0.981 nan 8.310 nan 0.000 0.449 176 S N 0.763 116.368 115.700 -0.158 0.000 2.524 176 S HA 0.274 4.718 4.470 -0.043 0.000 0.216 176 S C 0.634 175.147 174.600 -0.145 0.000 0.987 176 S CA 0.145 58.264 58.200 -0.136 0.000 0.909 176 S CB -0.549 62.567 63.200 -0.139 0.000 0.781 176 S HN 0.564 nan 8.310 nan 0.000 0.521 177 K N 0.216 120.472 120.400 -0.240 0.000 3.281 177 K HA -0.117 4.177 4.320 -0.043 0.000 0.295 177 K C -0.788 175.745 176.600 -0.111 0.000 1.233 177 K CA 0.768 56.947 56.287 -0.179 0.000 0.866 177 K CB -2.041 30.464 32.500 0.009 0.000 1.265 177 K HN 0.544 nan 8.250 nan 0.000 0.482 178 I N 1.734 122.168 120.570 -0.227 0.000 2.325 178 I HA 0.140 4.284 4.170 -0.043 0.000 0.291 178 I C 0.073 176.233 176.117 0.073 0.000 1.019 178 I CA -0.944 60.321 61.300 -0.058 0.000 1.302 178 I CB 0.831 38.764 38.000 -0.111 0.000 1.401 178 I HN -0.014 nan 8.210 nan 0.000 0.485 179 L N 8.858 130.233 121.223 0.254 0.000 2.264 179 L HA 0.365 4.679 4.340 -0.043 0.000 0.287 179 L C -0.473 176.567 176.870 0.283 0.000 1.039 179 L CA 0.017 55.058 54.840 0.335 0.000 0.829 179 L CB 0.103 42.369 42.059 0.345 0.000 1.211 179 L HN 0.569 nan 8.230 nan 0.000 0.427 180 H N 3.571 122.671 119.070 0.049 0.000 2.489 180 H HA 0.923 5.454 4.556 -0.042 0.000 0.343 180 H C -0.860 174.500 175.328 0.053 0.000 1.086 180 H CA -0.935 55.136 56.048 0.039 0.000 1.198 180 H CB 1.350 31.113 29.762 0.002 0.000 1.490 180 H HN 0.732 nan 8.280 nan 0.000 0.504 181 A N 3.191 126.101 122.820 0.150 0.000 2.365 181 A HA 0.661 4.955 4.320 -0.043 0.000 0.318 181 A C -1.096 176.548 177.584 0.100 0.000 1.091 181 A CA -0.788 51.309 52.037 0.100 0.000 0.763 181 A CB 1.576 20.658 19.000 0.136 0.000 1.248 181 A HN 0.536 nan 8.150 nan 0.000 0.442 182 V N 2.058 122.009 119.914 0.061 0.000 2.709 182 V HA 0.577 4.671 4.120 -0.043 0.000 0.308 182 V C -0.732 175.372 176.094 0.017 0.000 1.062 182 V CA -0.432 61.899 62.300 0.052 0.000 0.901 182 V CB 1.689 33.523 31.823 0.018 0.000 1.003 182 V HN 0.871 nan 8.190 nan 0.000 0.425 183 L N 4.965 126.214 121.223 0.044 0.000 2.356 183 L HA 0.863 5.177 4.340 -0.043 0.000 0.277 183 L C -1.357 175.498 176.870 -0.025 0.000 0.996 183 L CA -0.366 54.444 54.840 -0.050 0.000 0.822 183 L CB 1.824 43.829 42.059 -0.090 0.000 1.256 183 L HN 0.502 nan 8.230 nan 0.000 0.413 184 V N 4.486 124.305 119.914 -0.159 0.000 2.638 184 V HA 0.363 4.457 4.120 -0.043 0.000 0.306 184 V C -1.282 174.701 176.094 -0.187 0.000 1.052 184 V CA -0.513 61.725 62.300 -0.104 0.000 0.885 184 V CB 1.802 33.574 31.823 -0.085 0.000 0.999 184 V HN 0.510 nan 8.190 nan 0.000 0.424 185 Y N 5.933 126.235 120.300 0.002 0.000 2.491 185 Y HA 0.367 4.891 4.550 -0.043 0.000 0.334 185 Y C -1.717 174.172 175.900 -0.019 0.000 0.969 185 Y CA -2.256 55.840 58.100 -0.007 0.000 1.241 185 Y CB 1.735 40.233 38.460 0.064 0.000 1.105 185 Y HN 0.499 nan 8.280 nan 0.000 0.503 186 P HA -0.220 nan 4.420 nan 0.000 0.218 186 P C 1.621 178.957 177.300 0.059 0.000 1.148 186 P CA 2.160 65.289 63.100 0.048 0.000 0.822 186 P CB 0.317 32.023 31.700 0.010 0.000 0.784 187 S N -0.353 115.400 115.700 0.088 0.000 2.351 187 S HA -0.188 4.256 4.470 -0.043 0.000 0.220 187 S C 2.061 176.681 174.600 0.033 0.000 1.035 187 S CA 2.057 60.285 58.200 0.048 0.000 1.031 187 S CB -1.642 61.580 63.200 0.037 0.000 0.928 187 S HN 0.296 nan 8.310 nan 0.000 0.433 188 S N -0.163 115.568 115.700 0.051 0.000 2.517 188 S HA 0.494 4.938 4.470 -0.043 0.000 0.214 188 S C 1.665 176.290 174.600 0.042 0.000 0.991 188 S CA 0.527 58.746 58.200 0.032 0.000 0.906 188 S CB -0.208 63.001 63.200 0.014 0.000 0.789 188 S HN 1.606 nan 8.310 nan 0.000 0.513 189 G N 1.226 110.063 108.800 0.062 0.000 2.179 189 G HA2 -0.152 3.782 3.960 -0.043 0.000 0.260 189 G HA3 -0.152 3.782 3.960 -0.043 0.000 0.260 189 G C 0.299 175.207 174.900 0.013 0.000 0.977 189 G CA -0.013 45.105 45.100 0.030 0.000 0.641 189 G HN 1.329 nan 8.290 nan 0.000 0.533 190 A N -0.126 122.725 122.820 0.051 0.000 2.477 190 A HA 0.639 4.933 4.320 -0.043 0.000 0.246 190 A C 0.362 177.866 177.584 -0.135 0.000 1.078 190 A CA 0.485 52.492 52.037 -0.049 0.000 0.770 190 A CB 0.211 19.271 19.000 0.100 0.000 1.011 190 A HN 0.898 nan 8.150 nan 0.000 0.494 191 I N 1.954 122.313 120.570 -0.351 0.000 2.466 191 I HA 0.413 4.557 4.170 -0.043 0.000 0.289 191 I C -1.340 174.512 176.117 -0.441 0.000 1.026 191 I CA -0.345 60.800 61.300 -0.259 0.000 1.078 191 I CB 1.721 39.643 38.000 -0.130 0.000 1.249 191 I HN 0.645 nan 8.210 nan 0.000 0.429 192 Y N 3.033 123.360 120.300 0.046 0.000 2.462 192 Y HA 0.612 5.136 4.550 -0.044 0.000 0.346 192 Y C 0.232 176.161 175.900 0.048 0.000 0.976 192 Y CA -0.805 57.336 58.100 0.068 0.000 1.044 192 Y CB 2.392 40.908 38.460 0.093 0.000 1.230 192 Y HN 0.386 nan 8.280 nan 0.000 0.455 193 T N 4.274 118.951 114.554 0.206 0.000 2.900 193 T HA 0.766 5.090 4.350 -0.043 0.000 0.295 193 T C -1.650 173.135 174.700 0.141 0.000 1.044 193 T CA -0.552 61.633 62.100 0.142 0.000 0.995 193 T CB 0.924 69.848 68.868 0.093 0.000 1.072 193 T HN 0.669 nan 8.240 nan 0.000 0.473 194 I N 2.754 123.401 120.570 0.128 0.000 2.752 194 I HA 0.773 4.917 4.170 -0.043 0.000 0.295 194 I C -1.614 174.575 176.117 0.120 0.000 1.219 194 I CA -0.599 60.771 61.300 0.116 0.000 1.030 194 I CB 1.769 39.836 38.000 0.112 0.000 1.259 194 I HN 0.889 nan 8.210 nan 0.000 0.423 195 A N 4.914 127.795 122.820 0.101 0.000 2.594 195 A HA 0.875 5.169 4.320 -0.043 0.000 0.295 195 A C -1.527 176.107 177.584 0.084 0.000 1.071 195 A CA -0.388 51.711 52.037 0.104 0.000 0.685 195 A CB 2.086 21.125 19.000 0.065 0.000 1.285 195 A HN 0.644 nan 8.150 nan 0.000 0.405 196 E N 0.420 120.678 120.200 0.097 0.000 2.388 196 E HA 0.529 4.853 4.350 -0.043 0.000 0.280 196 E C -1.769 174.891 176.600 0.099 0.000 1.019 196 E CA -0.474 55.977 56.400 0.084 0.000 0.806 196 E CB 1.176 30.930 29.700 0.090 0.000 1.246 196 E HN 0.593 nan 8.360 nan 0.000 0.443 197 I N 2.494 123.110 120.570 0.076 0.000 2.416 197 I HA 0.362 4.506 4.170 -0.043 0.000 0.288 197 I C -0.527 175.660 176.117 0.117 0.000 1.051 197 I CA -0.575 60.775 61.300 0.083 0.000 1.375 197 I CB 0.811 38.838 38.000 0.044 0.000 1.407 197 I HN 0.180 nan 8.210 nan 0.000 0.516 198 V N 5.242 125.269 119.914 0.188 0.000 2.524 198 V HA 0.202 4.296 4.120 -0.043 0.000 0.297 198 V C -0.625 175.598 176.094 0.217 0.000 1.035 198 V CA -0.688 61.720 62.300 0.180 0.000 0.867 198 V CB 1.965 33.895 31.823 0.178 0.000 1.004 198 V HN 0.599 nan 8.190 nan 0.000 0.426 199 D N 3.512 123.976 120.400 0.106 0.000 2.428 199 D HA 0.225 4.839 4.640 -0.043 0.000 0.221 199 D C 1.163 177.447 176.300 -0.027 0.000 1.123 199 D CA -0.203 53.837 54.000 0.066 0.000 0.869 199 D CB 1.895 42.695 40.800 -0.000 0.000 1.032 199 D HN 0.427 nan 8.370 nan 0.000 0.506 200 V N 2.642 122.525 119.914 -0.052 0.000 2.594 200 V HA -0.194 3.900 4.120 -0.043 0.000 0.253 200 V C 1.868 177.772 176.094 -0.317 0.000 1.069 200 V CA 1.141 63.354 62.300 -0.145 0.000 1.082 200 V CB -0.622 31.110 31.823 -0.152 0.000 0.680 200 V HN 0.359 nan 8.190 nan 0.000 0.469 201 K N 0.263 120.330 120.400 -0.555 0.000 2.209 201 K HA -0.131 4.163 4.320 -0.043 0.000 0.204 201 K C 2.229 178.493 176.600 -0.560 0.000 1.048 201 K CA 1.765 57.377 56.287 -1.124 0.000 0.940 201 K CB -0.188 31.646 32.500 -1.111 0.000 0.729 201 K HN 0.640 nan 8.250 nan 0.000 0.451 202 Q N -0.120 119.522 119.800 -0.264 0.000 2.398 202 Q HA -0.005 4.309 4.340 -0.043 0.000 0.204 202 Q C 1.666 177.653 176.000 -0.021 0.000 0.932 202 Q CA 0.490 56.231 55.803 -0.104 0.000 0.916 202 Q CB 0.595 29.297 28.738 -0.060 0.000 1.024 202 Q HN 0.098 nan 8.270 nan 0.000 0.504 203 V N -0.118 119.786 119.914 -0.017 0.000 2.721 203 V HA 0.089 4.183 4.120 -0.043 0.000 0.236 203 V C 0.896 177.060 176.094 0.118 0.000 1.116 203 V CA 0.421 62.756 62.300 0.058 0.000 1.148 203 V CB 0.191 32.048 31.823 0.057 0.000 0.886 203 V HN 0.126 nan 8.190 nan 0.000 0.490 204 L N 2.324 123.627 121.223 0.135 0.000 2.399 204 L HA 0.420 4.734 4.340 -0.043 0.000 0.265 204 L C -2.248 174.886 176.870 0.440 0.000 1.089 204 L CA -1.713 53.268 54.840 0.234 0.000 0.802 204 L CB 0.798 42.980 42.059 0.204 0.000 1.180 204 L HN 0.128 nan 8.230 nan 0.000 0.454 205 P HA 0.130 nan 4.420 nan 0.000 0.276 205 P C -0.192 177.245 177.300 0.229 0.000 1.261 205 P CA -0.427 62.855 63.100 0.304 0.000 0.800 205 P CB 0.863 32.675 31.700 0.187 0.000 1.066 206 E N -0.518 119.601 120.200 -0.136 0.000 2.153 206 E HA -0.138 4.186 4.350 -0.043 0.000 0.194 206 E C -0.162 176.313 176.600 -0.208 0.000 0.988 206 E CA 1.460 57.569 56.400 -0.487 0.000 0.811 206 E CB -0.079 29.305 29.700 -0.526 0.000 0.746 206 E HN 0.460 nan 8.360 nan 0.000 0.466 207 W N 0.382 121.677 121.300 -0.008 0.000 2.632 207 W HA 0.402 5.039 4.660 -0.038 0.000 0.328 207 W C -0.539 175.999 176.519 0.033 0.000 1.044 207 W CA -0.793 56.563 57.345 0.019 0.000 1.225 207 W CB 1.437 30.858 29.460 -0.064 0.000 1.396 207 W HN -0.275 nan 8.180 nan 0.000 0.499 208 V N -0.782 119.272 119.914 0.234 0.000 3.130 208 V HA 0.636 4.730 4.120 -0.043 0.000 0.310 208 V C -1.124 175.019 176.094 0.081 0.000 1.158 208 V CA -1.043 61.334 62.300 0.128 0.000 1.029 208 V CB 2.179 34.036 31.823 0.057 0.000 1.057 208 V HN 0.342 nan 8.190 nan 0.000 0.436 209 D N 1.596 122.007 120.400 0.017 0.000 2.163 209 D HA 0.630 5.244 4.640 -0.043 0.000 0.248 209 D C -0.198 175.988 176.300 -0.190 0.000 1.035 209 D CA 0.031 54.009 54.000 -0.037 0.000 0.872 209 D CB 1.962 42.748 40.800 -0.023 0.000 1.183 209 D HN 1.004 nan 8.370 nan 0.000 0.445 210 V N -0.448 119.334 119.914 -0.220 0.000 2.547 210 V HA 1.036 5.130 4.120 -0.043 0.000 0.299 210 V C 0.274 176.182 176.094 -0.309 0.000 1.040 210 V CA -0.343 61.723 62.300 -0.389 0.000 0.913 210 V CB 1.359 32.942 31.823 -0.400 0.000 0.992 210 V HN 0.586 nan 8.190 nan 0.000 0.449 211 G N 2.933 111.274 108.800 -0.765 0.000 2.548 211 G HA2 0.636 4.570 3.960 -0.043 0.000 0.301 211 G HA3 0.636 4.570 3.960 -0.043 0.000 0.301 211 G C -1.909 172.500 174.900 -0.818 0.000 1.349 211 G CA -1.004 43.698 45.100 -0.663 0.000 0.792 211 G HN 0.912 nan 8.290 nan 0.000 0.481 212 L N 0.397 121.307 121.223 -0.521 0.000 2.381 212 L HA 0.789 5.103 4.340 -0.043 0.000 0.268 212 L C -0.179 176.654 176.870 -0.063 0.000 0.997 212 L CA -0.894 53.725 54.840 -0.368 0.000 0.818 212 L CB 2.293 43.923 42.059 -0.715 0.000 1.310 212 L HN 0.585 nan 8.230 nan 0.000 0.416 213 S N 0.767 116.466 115.700 -0.003 0.000 2.549 213 S HA 0.914 5.358 4.470 -0.043 0.000 0.280 213 S C -0.735 173.757 174.600 -0.181 0.000 1.109 213 S CA -0.331 57.821 58.200 -0.080 0.000 0.905 213 S CB 2.006 65.116 63.200 -0.151 0.000 1.081 213 S HN 0.821 nan 8.310 nan 0.000 0.477 214 G N 1.070 109.729 108.800 -0.233 0.000 2.619 214 G HA2 0.848 4.782 3.960 -0.043 0.000 0.296 214 G HA3 0.848 4.782 3.960 -0.043 0.000 0.296 214 G C -1.319 173.381 174.900 -0.333 0.000 1.334 214 G CA -0.286 44.580 45.100 -0.389 0.000 0.934 214 G HN 1.184 nan 8.290 nan 0.000 0.476 215 A N 0.242 122.820 122.820 -0.403 0.000 2.547 215 A HA 0.901 5.195 4.320 -0.043 0.000 0.297 215 A C -0.035 177.555 177.584 0.010 0.000 1.056 215 A CA -0.073 51.869 52.037 -0.158 0.000 0.688 215 A CB 1.451 20.380 19.000 -0.118 0.000 1.282 215 A HN 1.643 nan 8.150 nan 0.000 0.400 216 T N -0.413 114.217 114.554 0.127 0.000 2.948 216 T HA 0.749 5.073 4.350 -0.043 0.000 0.285 216 T C 0.800 175.667 174.700 0.278 0.000 1.019 216 T CA -0.029 62.214 62.100 0.239 0.000 1.013 216 T CB 1.291 70.309 68.868 0.250 0.000 1.117 216 T HN 1.644 nan 8.240 nan 0.000 0.533 217 G N -0.650 108.297 108.800 0.245 0.000 2.699 217 G HA2 0.425 4.359 3.960 -0.043 0.000 0.246 217 G HA3 0.425 4.359 3.960 -0.043 0.000 0.246 217 G C 0.980 176.039 174.900 0.264 0.000 1.219 217 G CA -0.373 44.823 45.100 0.161 0.000 0.866 217 G HN 1.153 nan 8.290 nan 0.000 0.572 218 A N -0.493 122.215 122.820 -0.186 0.000 2.251 218 A HA 0.303 4.597 4.320 -0.043 0.000 0.209 218 A C 1.078 178.644 177.584 -0.030 0.000 1.187 218 A CA 1.060 52.848 52.037 -0.415 0.000 0.823 218 A CB -0.312 18.106 19.000 -0.970 0.000 0.846 218 A HN 0.792 nan 8.150 nan 0.000 0.486 219 Q N -1.148 118.554 119.800 -0.164 0.000 2.456 219 Q HA 0.507 4.821 4.340 -0.043 0.000 0.283 219 Q C -0.393 174.883 176.000 -1.206 0.000 1.084 219 Q CA -1.104 54.333 55.803 -0.611 0.000 0.801 219 Q CB 1.048 29.544 28.738 -0.403 0.000 1.434 219 Q HN 0.208 nan 8.270 nan 0.000 0.419 220 R N 0.985 120.457 120.500 -1.714 0.000 2.485 220 R HA -0.128 4.186 4.340 -0.043 0.000 0.304 220 R C -0.717 175.099 176.300 -0.806 0.000 0.934 220 R CA 1.442 56.529 56.100 -1.688 0.000 1.102 220 R CB -0.176 29.588 30.300 -0.892 0.000 0.906 220 R HN 0.877 nan 8.270 nan 0.000 0.407 221 D N 0.976 121.049 120.400 -0.544 0.000 2.946 221 D HA -0.198 4.416 4.640 -0.043 0.000 0.202 221 D C -0.555 175.755 176.300 0.016 0.000 1.068 221 D CA 1.644 55.583 54.000 -0.102 0.000 1.011 221 D CB -1.063 39.586 40.800 -0.251 0.000 1.105 221 D HN 0.682 nan 8.370 nan 0.000 0.425 222 A N 0.144 122.935 122.820 -0.048 0.000 2.990 222 A HA 0.605 4.899 4.320 -0.043 0.000 0.282 222 A C 0.651 178.319 177.584 0.142 0.000 1.688 222 A CA 0.914 52.963 52.037 0.020 0.000 1.391 222 A CB -0.093 18.856 19.000 -0.084 0.000 1.112 222 A HN 0.480 nan 8.150 nan 0.000 0.588 223 A N 1.942 124.871 122.820 0.180 0.000 2.583 223 A HA 0.925 5.219 4.320 -0.043 0.000 0.289 223 A C -0.649 177.011 177.584 0.127 0.000 1.151 223 A CA -0.221 51.933 52.037 0.195 0.000 0.695 223 A CB 1.238 20.385 19.000 0.246 0.000 1.290 223 A HN 0.981 nan 8.150 nan 0.000 0.419 224 E N -1.059 119.175 120.200 0.057 0.000 2.422 224 E HA 0.535 4.859 4.350 -0.043 0.000 0.280 224 E C -0.801 175.660 176.600 -0.232 0.000 1.091 224 E CA -0.477 55.883 56.400 -0.068 0.000 0.849 224 E CB 0.846 30.502 29.700 -0.074 0.000 1.353 224 E HN 0.892 nan 8.360 nan 0.000 0.449 225 T N -1.356 113.052 114.554 -0.244 0.000 2.899 225 T HA 0.484 4.808 4.350 -0.043 0.000 0.284 225 T C -0.426 173.959 174.700 -0.525 0.000 1.004 225 T CA -0.442 61.510 62.100 -0.246 0.000 1.043 225 T CB 0.562 69.386 68.868 -0.073 0.000 1.013 225 T HN 0.586 nan 8.240 nan 0.000 0.518 226 H N 0.023 119.113 119.070 0.033 0.000 2.538 226 H HA 0.352 4.882 4.556 -0.043 0.000 0.239 226 H C -1.216 174.085 175.328 -0.046 0.000 1.401 226 H CA -0.817 55.236 56.048 0.009 0.000 1.499 226 H CB 0.261 30.001 29.762 -0.037 0.000 1.624 226 H HN 0.552 nan 8.280 nan 0.000 0.524 227 D N 1.798 122.210 120.400 0.021 0.000 2.198 227 D HA 0.281 4.895 4.640 -0.043 0.000 0.245 227 D C -0.063 176.076 176.300 -0.267 0.000 1.079 227 D CA -0.425 53.479 54.000 -0.159 0.000 0.854 227 D CB 2.565 43.236 40.800 -0.216 0.000 1.148 227 D HN 0.130 nan 8.370 nan 0.000 0.456 228 V N 3.059 122.779 119.914 -0.323 0.000 2.495 228 V HA 0.153 4.247 4.120 -0.043 0.000 0.298 228 V C -0.033 175.995 176.094 -0.110 0.000 1.031 228 V CA -0.568 61.643 62.300 -0.150 0.000 0.871 228 V CB 1.281 33.047 31.823 -0.095 0.000 0.988 228 V HN 0.515 nan 8.190 nan 0.000 0.432 229 Y N 1.841 122.388 120.300 0.413 0.000 2.503 229 Y HA 0.261 4.785 4.550 -0.043 0.000 0.277 229 Y C 1.281 177.406 175.900 0.374 0.000 1.102 229 Y CA 0.400 58.730 58.100 0.383 0.000 1.261 229 Y CB 0.527 39.117 38.460 0.217 0.000 1.096 229 Y HN 0.731 nan 8.280 nan 0.000 0.546 230 S N -2.336 113.698 115.700 0.556 0.000 2.588 230 S HA 0.531 4.975 4.470 -0.043 0.000 0.269 230 S C -2.031 172.963 174.600 0.656 0.000 1.157 230 S CA -0.792 57.618 58.200 0.349 0.000 0.824 230 S CB 2.202 65.549 63.200 0.245 0.000 1.126 230 S HN 0.191 nan 8.310 nan 0.000 0.464 231 W N 1.905 123.439 121.300 0.390 0.000 3.827 231 W HA 0.634 5.270 4.660 -0.040 0.000 0.307 231 W C -1.458 175.337 176.519 0.461 0.000 1.204 231 W CA -0.165 57.495 57.345 0.525 0.000 1.250 231 W CB 1.320 31.198 29.460 0.697 0.000 1.281 231 W HN 1.297 nan 8.180 nan 0.000 0.494 232 S N 4.410 120.231 115.700 0.201 0.000 2.570 232 S HA 0.908 5.352 4.470 -0.043 0.000 0.286 232 S C -1.531 172.747 174.600 -0.537 0.000 1.099 232 S CA -0.677 57.358 58.200 -0.276 0.000 0.913 232 S CB 2.874 65.988 63.200 -0.143 0.000 1.085 232 S HN 0.696 nan 8.310 nan 0.000 0.480 233 F N 0.756 119.966 119.950 -1.233 0.000 2.641 233 F HA 0.703 5.203 4.527 -0.044 0.000 0.308 233 F C -1.366 173.999 175.800 -0.726 0.000 1.105 233 F CA -0.282 57.115 58.000 -1.006 0.000 0.964 233 F CB 2.079 40.186 39.000 -1.489 0.000 1.294 233 F HN 0.899 nan 8.300 nan 0.000 0.442 234 Q N 4.067 123.215 119.800 -1.087 0.000 2.320 234 Q HA 0.815 5.129 4.340 -0.043 0.000 0.272 234 Q C -2.251 173.297 176.000 -0.753 0.000 1.023 234 Q CA -0.585 54.819 55.803 -0.665 0.000 0.855 234 Q CB 2.297 30.805 28.738 -0.384 0.000 1.367 234 Q HN 1.038 nan 8.270 nan 0.000 0.406 235 A N 2.221 124.824 122.820 -0.362 0.000 2.486 235 A HA 0.861 5.155 4.320 -0.043 0.000 0.300 235 A C -1.287 176.286 177.584 -0.018 0.000 1.048 235 A CA -0.596 51.362 52.037 -0.132 0.000 0.696 235 A CB 2.315 21.343 19.000 0.047 0.000 1.278 235 A HN 0.554 nan 8.150 nan 0.000 0.405 236 S N 1.455 117.164 115.700 0.015 0.000 2.707 236 S HA 0.497 4.941 4.470 -0.043 0.000 0.303 236 S C -1.012 173.602 174.600 0.023 0.000 1.132 236 S CA -0.359 57.847 58.200 0.011 0.000 1.046 236 S CB 1.070 64.264 63.200 -0.010 0.000 1.004 236 S HN 0.655 nan 8.310 nan 0.000 0.483 237 L N 5.284 126.507 121.223 -0.001 0.000 2.264 237 L HA 0.420 4.734 4.340 -0.043 0.000 0.287 237 L C -2.539 174.315 176.870 -0.027 0.000 1.039 237 L CA -2.452 52.365 54.840 -0.038 0.000 0.829 237 L CB 1.429 43.399 42.059 -0.149 0.000 1.211 237 L HN 0.329 nan 8.230 nan 0.000 0.427 238 P HA 0.062 nan 4.420 nan 0.000 0.262 238 P C -0.600 176.696 177.300 -0.007 0.000 1.455 238 P CA 0.625 63.722 63.100 -0.003 0.000 1.217 238 P CB 0.107 31.809 31.700 0.003 0.000 1.625 239 E N 0.000 120.196 120.200 -0.006 0.000 2.725 239 E HA 0.000 4.324 4.350 -0.043 0.000 0.291 239 E CA 0.000 56.401 56.400 0.001 0.000 0.976 239 E CB 0.000 29.684 29.700 -0.026 0.000 0.812 239 E HN 0.000 nan 8.360 nan 0.000 0.440