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 1gzc_1_A DATA FIRST_RESID 1 DATA SEQUENCE VETISFSFSE FEPGNDNLTL QGAALITQSG VLQLTKINQN GMPAWDSTGR DATA SEQUENCE TLYTKPVHMW DSTTGTVASF ETRFSFSIEQ PYTRPLPADG LVFFMGPTKS DATA SEQUENCE KPAQGYGYLG VFNNSKQDNS YQTLAVEFDT FSNPWDPPQV PHIGIDVNSI DATA SEQUENCE RSIKTQPFQL DNGQVANVVI KYDAPSKILH VVLVYPSSGA IYTIAEIVDV DATA SEQUENCE KQVLPDWVDV GLSGATGAQR DAAETHDVYS WSFQASLPE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.113 176.094 0.031 0.000 1.182 1 V CA 0.000 62.311 62.300 0.018 0.000 1.235 1 V CB 0.000 31.829 31.823 0.010 0.000 1.184 2 E N 4.084 124.304 120.200 0.034 0.000 2.081 2 E HA 0.678 5.028 4.350 -0.001 0.000 0.281 2 E C -0.304 176.331 176.600 0.058 0.000 0.986 2 E CA -0.105 56.333 56.400 0.063 0.000 0.796 2 E CB 1.274 31.026 29.700 0.087 0.000 1.085 2 E HN 0.933 nan 8.360 nan 0.000 0.398 3 T N 2.004 116.599 114.554 0.068 0.000 2.932 3 T HA 0.666 5.016 4.350 -0.001 0.000 0.289 3 T C -0.219 174.540 174.700 0.099 0.000 1.039 3 T CA -0.875 61.263 62.100 0.064 0.000 1.024 3 T CB 1.372 70.258 68.868 0.031 0.000 1.090 3 T HN 0.471 nan 8.240 nan 0.000 0.496 4 I N 0.952 121.587 120.570 0.109 0.000 2.722 4 I HA 0.684 4.854 4.170 -0.001 0.000 0.295 4 I C -1.221 174.954 176.117 0.097 0.000 1.161 4 I CA -0.316 61.078 61.300 0.157 0.000 1.032 4 I CB 2.128 40.280 38.000 0.254 0.000 1.244 4 I HN 0.947 nan 8.210 nan 0.000 0.421 5 S N 6.522 122.262 115.700 0.067 0.000 2.533 5 S HA 0.795 5.265 4.470 -0.001 0.000 0.271 5 S C -1.503 173.069 174.600 -0.047 0.000 1.143 5 S CA -0.479 57.684 58.200 -0.063 0.000 0.891 5 S CB 1.293 64.447 63.200 -0.077 0.000 1.105 5 S HN 0.608 nan 8.310 nan 0.000 0.468 6 F N 0.736 120.527 119.950 -0.265 0.000 2.668 6 F HA 0.880 5.406 4.527 -0.001 0.000 0.309 6 F C -0.812 174.738 175.800 -0.418 0.000 1.117 6 F CA -0.765 56.977 58.000 -0.430 0.000 0.951 6 F CB 1.463 40.009 39.000 -0.755 0.000 1.323 6 F HN 0.537 nan 8.300 nan 0.000 0.451 7 S N 2.011 117.604 115.700 -0.178 0.000 2.689 7 S HA 0.670 5.140 4.470 -0.001 0.000 0.274 7 S C -2.074 172.355 174.600 -0.284 0.000 1.176 7 S CA -0.398 57.709 58.200 -0.155 0.000 1.014 7 S CB 0.225 63.356 63.200 -0.115 0.000 1.071 7 S HN 0.561 nan 8.310 nan 0.000 0.478 8 F N 3.355 123.359 119.950 0.090 0.000 2.332 8 F HA 0.392 4.919 4.527 -0.001 0.000 0.368 8 F C 1.537 177.256 175.800 -0.134 0.000 1.110 8 F CA -0.549 57.404 58.000 -0.079 0.000 1.087 8 F CB 1.702 40.544 39.000 -0.263 0.000 1.235 8 F HN 0.548 nan 8.300 nan 0.000 0.470 9 S N 1.478 117.201 115.700 0.039 0.000 2.453 9 S HA -0.064 4.406 4.470 -0.001 0.000 0.231 9 S C 0.435 175.035 174.600 -0.001 0.000 1.005 9 S CA 0.729 58.947 58.200 0.030 0.000 0.949 9 S CB -0.357 62.859 63.200 0.027 0.000 0.774 9 S HN 0.803 nan 8.310 nan 0.000 0.510 10 E N -1.230 118.930 120.200 -0.067 0.000 2.437 10 E HA 0.499 4.848 4.350 -0.001 0.000 0.280 10 E C -1.557 174.900 176.600 -0.238 0.000 1.044 10 E CA -0.946 55.393 56.400 -0.101 0.000 0.826 10 E CB 0.516 30.251 29.700 0.059 0.000 1.358 10 E HN 0.017 nan 8.360 nan 0.000 0.459 11 F N 0.279 120.325 119.950 0.160 0.000 2.450 11 F HA 0.538 5.065 4.527 -0.001 0.000 0.328 11 F C 0.162 176.012 175.800 0.083 0.000 1.068 11 F CA -0.580 57.472 58.000 0.087 0.000 1.007 11 F CB 1.863 40.856 39.000 -0.011 0.000 1.251 11 F HN 0.536 nan 8.300 nan 0.000 0.492 12 E N 1.868 122.219 120.200 0.251 0.000 2.290 12 E HA 0.393 4.743 4.350 -0.001 0.000 0.274 12 E C -2.843 173.827 176.600 0.117 0.000 0.889 12 E CA -2.546 53.950 56.400 0.159 0.000 0.760 12 E CB 2.083 31.865 29.700 0.137 0.000 1.206 12 E HN 0.156 nan 8.360 nan 0.000 0.419 13 P HA 0.094 nan 4.420 nan 0.000 0.264 13 P C 0.358 177.685 177.300 0.044 0.000 1.183 13 P CA 1.281 64.409 63.100 0.047 0.000 0.763 13 P CB 0.647 32.368 31.700 0.035 0.000 0.807 14 G N 1.958 110.775 108.800 0.028 0.000 2.175 14 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.244 14 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.244 14 G C 0.430 175.354 174.900 0.039 0.000 0.982 14 G CA -0.400 44.716 45.100 0.026 0.000 0.641 14 G HN 0.700 nan 8.290 nan 0.000 0.527 15 N N 0.939 119.677 118.700 0.064 0.000 2.411 15 N HA 0.051 4.791 4.740 -0.001 0.000 0.261 15 N C 0.858 176.408 175.510 0.066 0.000 1.248 15 N CA 0.476 53.587 53.050 0.102 0.000 0.885 15 N CB 0.423 39.012 38.487 0.170 0.000 1.062 15 N HN 0.146 nan 8.380 nan 0.000 0.471 16 D N 2.237 122.675 120.400 0.063 0.000 2.263 16 D HA -0.100 4.539 4.640 -0.001 0.000 0.208 16 D C 0.515 176.803 176.300 -0.020 0.000 0.971 16 D CA 1.118 55.127 54.000 0.014 0.000 0.867 16 D CB 0.178 40.984 40.800 0.010 0.000 0.929 16 D HN 0.536 nan 8.370 nan 0.000 0.492 17 N N -0.291 118.434 118.700 0.043 0.000 2.280 17 N HA 0.116 4.856 4.740 -0.001 0.000 0.192 17 N C -0.169 175.290 175.510 -0.084 0.000 1.109 17 N CA 0.085 53.107 53.050 -0.046 0.000 0.855 17 N CB 1.066 39.673 38.487 0.201 0.000 0.974 17 N HN 0.203 nan 8.380 nan 0.000 0.482 18 L N 0.209 121.403 121.223 -0.049 0.000 2.385 18 L HA 0.380 4.719 4.340 -0.001 0.000 0.273 18 L C -0.188 176.629 176.870 -0.088 0.000 0.990 18 L CA -0.478 54.314 54.840 -0.079 0.000 0.821 18 L CB 2.362 44.346 42.059 -0.125 0.000 1.279 18 L HN -0.239 nan 8.230 nan 0.000 0.412 19 T N 3.989 118.492 114.554 -0.085 0.000 2.799 19 T HA 0.597 4.947 4.350 -0.001 0.000 0.286 19 T C -0.260 174.391 174.700 -0.081 0.000 0.973 19 T CA -0.261 61.791 62.100 -0.080 0.000 1.035 19 T CB 0.766 69.590 68.868 -0.074 0.000 0.932 19 T HN 0.251 nan 8.240 nan 0.000 0.469 20 L N 3.853 125.025 121.223 -0.084 0.000 2.322 20 L HA 0.516 4.855 4.340 -0.001 0.000 0.281 20 L C 0.125 176.946 176.870 -0.082 0.000 1.014 20 L CA -0.715 54.068 54.840 -0.096 0.000 0.815 20 L CB 1.568 43.566 42.059 -0.102 0.000 1.247 20 L HN 0.494 nan 8.230 nan 0.000 0.421 21 Q N 1.452 121.201 119.800 -0.086 0.000 2.413 21 Q HA 0.644 4.983 4.340 -0.001 0.000 0.276 21 Q C 0.455 176.400 176.000 -0.091 0.000 1.099 21 Q CA -0.268 55.486 55.803 -0.080 0.000 0.814 21 Q CB 2.598 31.293 28.738 -0.072 0.000 1.379 21 Q HN 0.795 nan 8.270 nan 0.000 0.436 22 G N 1.342 110.089 108.800 -0.089 0.000 2.583 22 G HA2 -0.413 3.547 3.960 -0.001 0.000 0.292 22 G HA3 -0.413 3.547 3.960 -0.001 0.000 0.292 22 G C 0.628 175.475 174.900 -0.089 0.000 1.203 22 G CA 0.372 45.415 45.100 -0.095 0.000 0.987 22 G HN 0.852 nan 8.290 nan 0.000 0.554 23 A N 0.505 123.270 122.820 -0.092 0.000 2.169 23 A HA 0.668 4.988 4.320 -0.001 0.000 0.212 23 A C 1.787 179.323 177.584 -0.080 0.000 1.153 23 A CA 1.735 53.724 52.037 -0.080 0.000 0.756 23 A CB -0.705 18.253 19.000 -0.071 0.000 0.813 23 A HN 2.415 nan 8.150 nan 0.000 0.471 24 A N 0.188 122.949 122.820 -0.097 0.000 2.498 24 A HA 0.487 4.807 4.320 -0.001 0.000 0.239 24 A C -0.114 177.402 177.584 -0.113 0.000 1.068 24 A CA 0.413 52.380 52.037 -0.117 0.000 0.766 24 A CB -0.342 18.569 19.000 -0.148 0.000 1.003 24 A HN 1.372 nan 8.150 nan 0.000 0.497 25 L N 0.154 121.304 121.223 -0.121 0.000 2.540 25 L HA 0.798 5.137 4.340 -0.001 0.000 0.256 25 L C -0.925 175.872 176.870 -0.122 0.000 1.001 25 L CA -0.644 54.134 54.840 -0.104 0.000 0.843 25 L CB 1.343 43.362 42.059 -0.066 0.000 1.436 25 L HN 0.493 nan 8.230 nan 0.000 0.410 26 I N 1.359 121.874 120.570 -0.092 0.000 2.354 26 I HA 0.545 4.715 4.170 -0.001 0.000 0.292 26 I C 0.440 176.553 176.117 -0.006 0.000 0.989 26 I CA -0.447 60.815 61.300 -0.063 0.000 1.188 26 I CB 2.079 40.061 38.000 -0.031 0.000 1.342 26 I HN 0.917 nan 8.210 nan 0.000 0.457 27 T N 1.920 116.485 114.554 0.019 0.000 2.874 27 T HA 0.167 4.516 4.350 -0.001 0.000 0.281 27 T C 0.824 175.561 174.700 0.063 0.000 0.994 27 T CA -0.653 61.470 62.100 0.038 0.000 1.015 27 T CB 1.499 70.395 68.868 0.047 0.000 1.028 27 T HN 0.475 nan 8.240 nan 0.000 0.523 28 Q N 0.832 120.665 119.800 0.054 0.000 2.226 28 Q HA -0.078 4.261 4.340 -0.001 0.000 0.204 28 Q C 2.477 178.523 176.000 0.076 0.000 0.975 28 Q CA 1.773 57.612 55.803 0.060 0.000 0.866 28 Q CB -0.553 28.213 28.738 0.046 0.000 0.915 28 Q HN 0.960 nan 8.270 nan 0.000 0.440 29 S N -1.405 114.345 115.700 0.084 0.000 2.607 29 S HA 0.142 4.612 4.470 -0.001 0.000 0.224 29 S C 1.323 176.006 174.600 0.137 0.000 0.969 29 S CA 0.668 58.929 58.200 0.101 0.000 0.927 29 S CB 0.175 63.436 63.200 0.102 0.000 0.772 29 S HN 0.446 nan 8.310 nan 0.000 0.533 30 G N -0.106 108.786 108.800 0.152 0.000 2.134 30 G HA2 -0.190 3.769 3.960 -0.001 0.000 0.209 30 G HA3 -0.190 3.769 3.960 -0.001 0.000 0.209 30 G C -0.130 174.953 174.900 0.305 0.000 0.993 30 G CA -0.134 45.092 45.100 0.211 0.000 0.669 30 G HN 0.660 nan 8.290 nan 0.000 0.519 31 V N 1.088 121.136 119.914 0.224 0.000 2.427 31 V HA 0.675 4.795 4.120 -0.001 0.000 0.286 31 V C 0.455 176.550 176.094 0.003 0.000 1.034 31 V CA -0.865 61.526 62.300 0.152 0.000 0.893 31 V CB 1.743 33.605 31.823 0.066 0.000 0.982 31 V HN 0.474 nan 8.190 nan 0.000 0.452 32 L N 5.341 126.461 121.223 -0.172 0.000 2.283 32 L HA 0.395 4.735 4.340 -0.001 0.000 0.287 32 L C 0.150 176.854 176.870 -0.276 0.000 1.073 32 L CA 0.468 55.045 54.840 -0.438 0.000 0.822 32 L CB 0.651 42.101 42.059 -1.014 0.000 1.186 32 L HN 0.699 nan 8.230 nan 0.000 0.436 33 Q N 5.271 124.963 119.800 -0.180 0.000 2.377 33 Q HA 0.224 4.564 4.340 -0.001 0.000 0.249 33 Q C 0.832 176.765 176.000 -0.111 0.000 1.005 33 Q CA -0.210 55.525 55.803 -0.113 0.000 0.912 33 Q CB 1.421 30.123 28.738 -0.060 0.000 1.223 33 Q HN 0.812 nan 8.270 nan 0.000 0.459 34 L N 1.117 122.281 121.223 -0.097 0.000 2.093 34 L HA -0.077 4.263 4.340 -0.001 0.000 0.208 34 L C 1.149 177.991 176.870 -0.046 0.000 1.085 34 L CA 1.026 55.807 54.840 -0.098 0.000 0.755 34 L CB -0.124 41.874 42.059 -0.101 0.000 0.904 34 L HN 0.603 nan 8.230 nan 0.000 0.435 35 T N -3.267 111.308 114.554 0.034 0.000 2.908 35 T HA 0.286 4.635 4.350 -0.001 0.000 0.290 35 T C -0.389 174.334 174.700 0.038 0.000 1.034 35 T CA -0.960 61.173 62.100 0.055 0.000 1.010 35 T CB 2.287 71.263 68.868 0.181 0.000 1.068 35 T HN -0.062 nan 8.240 nan 0.000 0.481 36 K N 1.607 122.017 120.400 0.018 0.000 2.484 36 K HA 0.162 4.482 4.320 -0.001 0.000 0.280 36 K C -0.611 176.008 176.600 0.032 0.000 1.013 36 K CA -0.325 55.966 56.287 0.007 0.000 1.029 36 K CB 0.128 32.618 32.500 -0.017 0.000 0.902 36 K HN 0.463 nan 8.250 nan 0.000 0.481 37 I N 4.716 125.301 120.570 0.024 0.000 2.355 37 I HA 0.161 4.331 4.170 -0.001 0.000 0.288 37 I C 0.247 176.385 176.117 0.035 0.000 0.999 37 I CA -0.820 60.502 61.300 0.037 0.000 1.163 37 I CB 0.855 38.871 38.000 0.027 0.000 1.316 37 I HN 0.694 nan 8.210 nan 0.000 0.454 38 N N 4.695 123.426 118.700 0.052 0.000 2.288 38 N HA 0.039 4.779 4.740 -0.001 0.000 0.237 38 N C 1.240 176.774 175.510 0.040 0.000 1.311 38 N CA -0.318 52.761 53.050 0.048 0.000 0.909 38 N CB 0.728 39.259 38.487 0.074 0.000 1.167 38 N HN 0.411 nan 8.380 nan 0.000 0.476 39 Q N 0.795 120.616 119.800 0.034 0.000 2.112 39 Q HA -0.185 4.155 4.340 -0.001 0.000 0.206 39 Q C 1.071 177.091 176.000 0.033 0.000 0.987 39 Q CA 1.606 57.426 55.803 0.029 0.000 0.858 39 Q CB -0.669 28.085 28.738 0.026 0.000 0.905 39 Q HN 0.648 nan 8.270 nan 0.000 0.420 40 N N -0.370 118.355 118.700 0.042 0.000 2.609 40 N HA -0.000 4.740 4.740 -0.001 0.000 0.190 40 N C 1.014 176.546 175.510 0.036 0.000 1.157 40 N CA 1.093 54.168 53.050 0.042 0.000 0.918 40 N CB -0.276 38.243 38.487 0.054 0.000 0.978 40 N HN 0.337 nan 8.380 nan 0.000 0.448 41 G N -1.478 107.344 108.800 0.036 0.000 2.176 41 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.253 41 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.253 41 G C -0.133 174.782 174.900 0.025 0.000 0.979 41 G CA 0.330 45.447 45.100 0.029 0.000 0.641 41 G HN 0.230 nan 8.290 nan 0.000 0.530 42 M N 1.596 121.223 119.600 0.044 0.000 2.277 42 M HA 0.381 4.861 4.480 -0.001 0.000 0.350 42 M C -2.159 174.206 176.300 0.109 0.000 1.180 42 M CA -2.709 52.622 55.300 0.053 0.000 1.103 42 M CB 0.773 33.442 32.600 0.115 0.000 1.577 42 M HN 0.011 nan 8.290 nan 0.000 0.459 43 P HA 0.259 nan 4.420 nan 0.000 0.276 43 P C -1.080 176.374 177.300 0.257 0.000 1.230 43 P CA -0.340 62.855 63.100 0.158 0.000 0.776 43 P CB 0.526 32.300 31.700 0.123 0.000 0.888 44 A N 5.052 127.980 122.820 0.179 0.000 2.327 44 A HA 0.518 4.838 4.320 -0.001 0.000 0.283 44 A C 0.343 178.047 177.584 0.200 0.000 1.127 44 A CA -0.819 51.318 52.037 0.167 0.000 0.810 44 A CB 0.146 19.163 19.000 0.030 0.000 1.066 44 A HN 0.654 nan 8.150 nan 0.000 0.492 45 W N 0.854 122.186 121.300 0.052 0.000 2.030 45 W HA 0.441 5.101 4.660 -0.001 0.000 0.360 45 W C -0.322 176.238 176.519 0.068 0.000 1.370 45 W CA -0.076 57.298 57.345 0.047 0.000 1.433 45 W CB -0.330 29.120 29.460 -0.018 0.000 1.204 45 W HN 0.785 nan 8.180 nan 0.000 0.649 46 D N 0.234 120.740 120.400 0.177 0.000 2.723 46 D HA -0.216 4.424 4.640 -0.001 0.000 0.236 46 D C -0.856 175.392 176.300 -0.087 0.000 1.138 46 D CA 1.398 55.417 54.000 0.031 0.000 0.676 46 D CB -1.121 39.403 40.800 -0.460 0.000 1.069 46 D HN 0.487 nan 8.370 nan 0.000 0.430 47 S N -0.742 114.951 115.700 -0.012 0.000 2.513 47 S HA 0.810 5.279 4.470 -0.001 0.000 0.299 47 S C -0.614 173.950 174.600 -0.060 0.000 1.087 47 S CA -0.114 58.054 58.200 -0.054 0.000 1.012 47 S CB 1.697 64.886 63.200 -0.017 0.000 1.044 47 S HN 0.143 nan 8.310 nan 0.000 0.485 48 T N 2.586 117.078 114.554 -0.103 0.000 2.952 48 T HA 0.756 5.106 4.350 -0.001 0.000 0.305 48 T C -0.321 174.304 174.700 -0.124 0.000 1.064 48 T CA -0.703 61.319 62.100 -0.130 0.000 1.008 48 T CB 1.583 70.349 68.868 -0.170 0.000 1.078 48 T HN 0.888 nan 8.240 nan 0.000 0.459 49 G N 1.885 110.606 108.800 -0.132 0.000 2.718 49 G HA2 0.762 4.721 3.960 -0.001 0.000 0.295 49 G HA3 0.762 4.721 3.960 -0.001 0.000 0.295 49 G C -1.671 173.144 174.900 -0.140 0.000 1.421 49 G CA -0.936 44.089 45.100 -0.125 0.000 0.902 49 G HN 0.646 nan 8.290 nan 0.000 0.501 50 R N -0.470 119.955 120.500 -0.125 0.000 2.799 50 R HA 0.783 5.123 4.340 -0.001 0.000 0.270 50 R C -1.364 174.872 176.300 -0.106 0.000 1.010 50 R CA -0.899 55.142 56.100 -0.099 0.000 0.916 50 R CB 2.325 32.600 30.300 -0.042 0.000 1.228 50 R HN 0.542 nan 8.270 nan 0.000 0.469 51 T N 1.139 115.623 114.554 -0.117 0.000 2.893 51 T HA 0.676 5.026 4.350 -0.001 0.000 0.291 51 T C -1.298 173.373 174.700 -0.047 0.000 1.028 51 T CA -0.606 61.424 62.100 -0.118 0.000 0.995 51 T CB 0.973 69.717 68.868 -0.208 0.000 1.051 51 T HN 0.328 nan 8.240 nan 0.000 0.470 52 L N 3.483 124.707 121.223 0.003 0.000 2.381 52 L HA 0.527 4.867 4.340 -0.001 0.000 0.268 52 L C -0.899 176.031 176.870 0.099 0.000 0.997 52 L CA -1.324 53.538 54.840 0.036 0.000 0.818 52 L CB 1.890 43.937 42.059 -0.020 0.000 1.310 52 L HN 0.669 nan 8.230 nan 0.000 0.416 53 Y N 0.824 121.118 120.300 -0.010 0.000 2.397 53 Y HA -0.001 4.549 4.550 -0.001 0.000 0.335 53 Y C 1.566 177.392 175.900 -0.123 0.000 1.213 53 Y CA 0.234 58.218 58.100 -0.194 0.000 1.391 53 Y CB 1.352 39.546 38.460 -0.443 0.000 1.293 53 Y HN 0.761 nan 8.280 nan 0.000 0.557 54 T N 0.614 114.731 114.554 -0.729 0.000 3.085 54 T HA 0.104 4.454 4.350 -0.001 0.000 0.263 54 T C 0.088 174.562 174.700 -0.377 0.000 1.127 54 T CA 0.373 62.195 62.100 -0.464 0.000 1.103 54 T CB -0.110 68.524 68.868 -0.391 0.000 0.921 54 T HN 0.268 nan 8.240 nan 0.000 0.510 55 K N 2.750 122.879 120.400 -0.451 0.000 2.164 55 K HA 0.487 4.807 4.320 -0.001 0.000 0.258 55 K C -2.736 173.928 176.600 0.107 0.000 0.951 55 K CA -2.917 53.313 56.287 -0.095 0.000 0.844 55 K CB 1.476 33.996 32.500 0.033 0.000 1.099 55 K HN 0.146 nan 8.250 nan 0.000 0.435 56 P HA 0.211 nan 4.420 nan 0.000 0.276 56 P C -0.517 177.016 177.300 0.389 0.000 1.244 56 P CA -0.499 62.726 63.100 0.209 0.000 0.801 56 P CB 0.844 32.637 31.700 0.155 0.000 1.006 57 V N 1.780 121.892 119.914 0.330 0.000 2.495 57 V HA 0.203 4.323 4.120 -0.001 0.000 0.298 57 V C 0.315 176.414 176.094 0.009 0.000 1.031 57 V CA -0.623 61.813 62.300 0.228 0.000 0.871 57 V CB 0.897 32.801 31.823 0.135 0.000 0.988 57 V HN 0.621 nan 8.190 nan 0.000 0.432 58 H N 5.291 124.080 119.070 -0.469 0.000 2.846 58 H HA 0.228 4.783 4.556 -0.001 0.000 0.278 58 H C 0.575 175.604 175.328 -0.498 0.000 1.117 58 H CA -0.814 54.553 56.048 -1.136 0.000 1.406 58 H CB 0.885 29.787 29.762 -1.434 0.000 1.445 58 H HN 0.543 nan 8.280 nan 0.000 0.469 59 M N 5.017 124.450 119.600 -0.278 0.000 2.501 59 M HA 0.041 4.521 4.480 -0.001 0.000 0.261 59 M C -0.336 175.987 176.300 0.040 0.000 1.129 59 M CA 0.697 55.964 55.300 -0.055 0.000 1.126 59 M CB 0.039 32.680 32.600 0.068 0.000 1.359 59 M HN 0.607 nan 8.290 nan 0.000 0.471 60 W N -1.460 119.696 121.300 -0.239 0.000 3.275 60 W HA 0.409 5.069 4.660 -0.001 0.000 0.306 60 W C -1.755 174.575 176.519 -0.315 0.000 1.259 60 W CA -1.231 55.982 57.345 -0.221 0.000 1.194 60 W CB 0.462 29.888 29.460 -0.058 0.000 1.375 60 W HN -0.183 nan 8.180 nan 0.000 0.564 61 D N 1.957 122.382 120.400 0.041 0.000 2.280 61 D HA 0.144 4.783 4.640 -0.001 0.000 0.243 61 D C 1.426 177.920 176.300 0.324 0.000 1.129 61 D CA 0.181 54.207 54.000 0.043 0.000 0.848 61 D CB 1.846 42.637 40.800 -0.015 0.000 1.107 61 D HN 0.413 nan 8.370 nan 0.000 0.471 62 S N 1.999 117.878 115.700 0.299 0.000 2.474 62 S HA -0.107 4.363 4.470 -0.001 0.000 0.235 62 S C 1.429 176.185 174.600 0.261 0.000 0.997 62 S CA 0.890 59.326 58.200 0.394 0.000 0.949 62 S CB 0.147 63.504 63.200 0.260 0.000 0.766 62 S HN 0.464 nan 8.310 nan 0.000 0.517 63 T N 1.932 116.601 114.554 0.192 0.000 3.004 63 T HA 0.046 4.396 4.350 -0.001 0.000 0.243 63 T C 2.135 176.902 174.700 0.111 0.000 1.020 63 T CA 1.412 63.594 62.100 0.137 0.000 1.145 63 T CB -0.441 68.496 68.868 0.115 0.000 0.876 63 T HN 0.777 nan 8.240 nan 0.000 0.449 64 T N -1.101 113.516 114.554 0.105 0.000 3.057 64 T HA 0.387 4.737 4.350 -0.001 0.000 0.254 64 T C 1.873 176.616 174.700 0.072 0.000 1.094 64 T CA 0.922 63.067 62.100 0.075 0.000 1.088 64 T CB -0.049 68.854 68.868 0.058 0.000 0.934 64 T HN 0.524 nan 8.240 nan 0.000 0.497 65 G N 1.904 110.768 108.800 0.107 0.000 2.179 65 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.260 65 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.260 65 G C 0.321 175.261 174.900 0.068 0.000 0.977 65 G CA 0.403 45.552 45.100 0.082 0.000 0.641 65 G HN 1.137 nan 8.290 nan 0.000 0.533 66 T N -1.603 112.990 114.554 0.065 0.000 2.856 66 T HA 0.575 4.925 4.350 -0.001 0.000 0.306 66 T C 0.119 174.868 174.700 0.081 0.000 1.062 66 T CA 0.084 62.211 62.100 0.044 0.000 1.083 66 T CB 2.591 71.465 68.868 0.010 0.000 0.984 66 T HN 0.966 nan 8.240 nan 0.000 0.542 67 V N 0.942 120.905 119.914 0.082 0.000 2.709 67 V HA 0.694 4.814 4.120 -0.001 0.000 0.308 67 V C 0.395 176.573 176.094 0.141 0.000 1.062 67 V CA -1.286 61.105 62.300 0.153 0.000 0.901 67 V CB 1.614 33.535 31.823 0.164 0.000 1.003 67 V HN 1.358 nan 8.190 nan 0.000 0.425 68 A N 3.027 125.954 122.820 0.179 0.000 2.322 68 A HA 0.766 5.085 4.320 -0.001 0.000 0.269 68 A C 0.315 178.084 177.584 0.307 0.000 1.094 68 A CA -0.130 52.018 52.037 0.184 0.000 0.807 68 A CB 0.548 19.650 19.000 0.169 0.000 1.047 68 A HN 0.781 nan 8.150 nan 0.000 0.487 69 S N -0.196 115.623 115.700 0.198 0.000 2.593 69 S HA 0.839 5.309 4.470 -0.001 0.000 0.297 69 S C -0.731 173.979 174.600 0.183 0.000 1.112 69 S CA -0.268 58.016 58.200 0.140 0.000 1.043 69 S CB 0.961 64.138 63.200 -0.038 0.000 1.054 69 S HN 0.931 nan 8.310 nan 0.000 0.516 70 F N -0.452 119.524 119.950 0.044 0.000 2.686 70 F HA 0.810 5.337 4.527 -0.001 0.000 0.311 70 F C -1.060 174.611 175.800 -0.215 0.000 1.128 70 F CA -0.976 56.923 58.000 -0.168 0.000 0.946 70 F CB 1.317 40.223 39.000 -0.156 0.000 1.336 70 F HN 0.551 nan 8.300 nan 0.000 0.457 71 E N 0.701 120.780 120.200 -0.200 0.000 2.308 71 E HA 0.540 4.890 4.350 -0.001 0.000 0.275 71 E C -1.931 174.544 176.600 -0.209 0.000 0.890 71 E CA -0.647 55.625 56.400 -0.213 0.000 0.754 71 E CB 2.427 31.985 29.700 -0.237 0.000 1.207 71 E HN 0.929 nan 8.360 nan 0.000 0.426 72 T N 2.986 117.512 114.554 -0.046 0.000 2.912 72 T HA 0.604 4.954 4.350 -0.001 0.000 0.299 72 T C -1.369 173.390 174.700 0.098 0.000 1.052 72 T CA -0.574 61.560 62.100 0.056 0.000 0.996 72 T CB 0.935 69.919 68.868 0.193 0.000 1.070 72 T HN 0.460 nan 8.240 nan 0.000 0.465 73 R N 2.456 123.090 120.500 0.223 0.000 2.686 73 R HA 0.775 5.114 4.340 -0.001 0.000 0.283 73 R C -1.384 175.213 176.300 0.494 0.000 0.978 73 R CA -0.776 55.433 56.100 0.183 0.000 0.897 73 R CB 1.804 32.144 30.300 0.067 0.000 1.192 73 R HN 0.641 nan 8.270 nan 0.000 0.457 74 F N -2.084 117.999 119.950 0.223 0.000 2.693 74 F HA 0.622 5.148 4.527 -0.001 0.000 0.309 74 F C -1.151 174.762 175.800 0.188 0.000 1.129 74 F CA -0.998 57.171 58.000 0.281 0.000 0.948 74 F CB 1.759 40.922 39.000 0.272 0.000 1.315 74 F HN 0.195 nan 8.300 nan 0.000 0.447 75 S N 1.702 117.666 115.700 0.440 0.000 2.473 75 S HA 0.823 5.293 4.470 -0.001 0.000 0.307 75 S C -1.257 173.650 174.600 0.512 0.000 1.094 75 S CA -0.599 57.772 58.200 0.285 0.000 1.070 75 S CB 1.232 64.592 63.200 0.267 0.000 1.019 75 S HN 0.728 nan 8.310 nan 0.000 0.480 76 F N 0.129 120.243 119.950 0.272 0.000 2.643 76 F HA 0.901 5.427 4.527 -0.001 0.000 0.314 76 F C -0.559 175.428 175.800 0.311 0.000 1.096 76 F CA -1.058 57.100 58.000 0.263 0.000 0.953 76 F CB 1.106 40.212 39.000 0.177 0.000 1.345 76 F HN 0.465 nan 8.300 nan 0.000 0.468 77 S N 1.407 117.460 115.700 0.587 0.000 2.541 77 S HA 0.827 5.296 4.470 -0.001 0.000 0.280 77 S C -1.364 173.518 174.600 0.469 0.000 1.112 77 S CA -0.679 57.801 58.200 0.466 0.000 0.925 77 S CB 1.619 65.086 63.200 0.446 0.000 1.067 77 S HN 0.788 nan 8.310 nan 0.000 0.479 78 I N 1.513 122.341 120.570 0.429 0.000 2.418 78 I HA 0.464 4.634 4.170 -0.001 0.000 0.287 78 I C -0.483 175.734 176.117 0.167 0.000 1.008 78 I CA -0.425 61.029 61.300 0.256 0.000 1.104 78 I CB 2.052 40.255 38.000 0.339 0.000 1.264 78 I HN 0.744 nan 8.210 nan 0.000 0.438 79 E N 6.186 126.426 120.200 0.067 0.000 2.176 79 E HA 0.347 4.697 4.350 -0.001 0.000 0.267 79 E C -1.017 175.582 176.600 -0.002 0.000 0.893 79 E CA -0.602 55.820 56.400 0.037 0.000 0.761 79 E CB 1.910 31.625 29.700 0.024 0.000 1.133 79 E HN 0.623 nan 8.360 nan 0.000 0.409 80 Q N 4.506 124.309 119.800 0.005 0.000 2.506 80 Q HA 0.277 4.616 4.340 -0.001 0.000 0.242 80 Q C -1.739 174.229 176.000 -0.053 0.000 1.060 80 Q CA -1.747 54.062 55.803 0.010 0.000 0.826 80 Q CB 1.742 30.511 28.738 0.051 0.000 1.169 80 Q HN 0.528 nan 8.270 nan 0.000 0.521 81 P HA -0.067 nan 4.420 nan 0.000 0.245 81 P C -0.598 176.507 177.300 -0.325 0.000 1.206 81 P CA 0.464 63.383 63.100 -0.302 0.000 0.781 81 P CB 0.356 31.801 31.700 -0.425 0.000 0.994 82 Y N 0.529 120.841 120.300 0.020 0.000 2.334 82 Y HA 0.202 4.751 4.550 -0.001 0.000 0.328 82 Y C 2.291 178.194 175.900 0.006 0.000 1.130 82 Y CA -0.184 57.923 58.100 0.011 0.000 1.163 82 Y CB 0.836 39.300 38.460 0.007 0.000 1.207 82 Y HN -0.197 nan 8.280 nan 0.000 0.471 83 T N -0.499 114.150 114.554 0.158 0.000 2.985 83 T HA 0.049 4.399 4.350 -0.001 0.000 0.266 83 T C 0.397 175.141 174.700 0.073 0.000 1.076 83 T CA 0.470 62.620 62.100 0.083 0.000 1.135 83 T CB -0.040 68.860 68.868 0.054 0.000 0.890 83 T HN 0.714 nan 8.240 nan 0.000 0.480 84 R N 0.445 120.994 120.500 0.081 0.000 2.680 84 R HA 0.582 4.921 4.340 -0.001 0.000 0.269 84 R C -3.307 172.980 176.300 -0.022 0.000 1.026 84 R CA -1.917 54.199 56.100 0.027 0.000 0.889 84 R CB 0.645 30.944 30.300 -0.002 0.000 1.241 84 R HN -0.023 nan 8.270 nan 0.000 0.463 85 P HA 0.174 nan 4.420 nan 0.000 0.307 85 P C -0.129 177.188 177.300 0.029 0.000 1.306 85 P CA -0.639 62.439 63.100 -0.037 0.000 0.742 85 P CB 0.612 32.256 31.700 -0.094 0.000 1.349 86 L N 0.772 122.036 121.223 0.068 0.000 2.461 86 L HA 0.208 4.548 4.340 -0.001 0.000 0.272 86 L C -1.534 175.438 176.870 0.170 0.000 1.197 86 L CA -1.689 53.226 54.840 0.126 0.000 0.836 86 L CB -0.211 41.950 42.059 0.172 0.000 1.105 86 L HN 0.332 nan 8.230 nan 0.000 0.477 87 P HA 0.354 nan 4.420 nan 0.000 0.274 87 P C -1.138 176.315 177.300 0.254 0.000 1.246 87 P CA -0.281 62.934 63.100 0.191 0.000 0.795 87 P CB 1.548 33.343 31.700 0.160 0.000 1.006 88 A N 0.604 123.552 122.820 0.212 0.000 2.586 88 A HA 0.394 4.714 4.320 -0.001 0.000 0.291 88 A C -0.256 177.468 177.584 0.234 0.000 1.062 88 A CA -0.441 51.715 52.037 0.198 0.000 0.666 88 A CB 0.573 19.539 19.000 -0.057 0.000 1.281 88 A HN 0.465 nan 8.150 nan 0.000 0.421 89 D N -0.491 120.035 120.400 0.211 0.000 2.469 89 D HA 0.421 5.061 4.640 -0.001 0.000 0.240 89 D C 0.771 177.159 176.300 0.147 0.000 1.087 89 D CA 1.624 55.717 54.000 0.154 0.000 0.876 89 D CB 1.490 42.344 40.800 0.090 0.000 1.160 89 D HN 1.453 nan 8.370 nan 0.000 0.497 90 G N 0.682 109.542 108.800 0.101 0.000 2.359 90 G HA2 0.278 4.237 3.960 -0.001 0.000 0.303 90 G HA3 0.278 4.237 3.960 -0.001 0.000 0.303 90 G C -1.869 172.914 174.900 -0.195 0.000 1.293 90 G CA -0.483 44.666 45.100 0.082 0.000 0.964 90 G HN 0.148 nan 8.290 nan 0.000 0.531 91 L N -2.562 118.648 121.223 -0.023 0.000 2.341 91 L HA 1.032 5.371 4.340 -0.001 0.000 0.254 91 L C -0.394 176.530 176.870 0.090 0.000 1.040 91 L CA -1.450 53.336 54.840 -0.091 0.000 0.837 91 L CB 1.740 43.716 42.059 -0.139 0.000 1.425 91 L HN 1.830 nan 8.230 nan 0.000 0.414 92 V N 0.425 120.382 119.914 0.071 0.000 3.098 92 V HA 0.595 4.714 4.120 -0.001 0.000 0.294 92 V C -1.842 174.380 176.094 0.214 0.000 1.351 92 V CA -0.470 61.960 62.300 0.216 0.000 0.999 92 V CB 2.073 33.963 31.823 0.111 0.000 1.104 92 V HN 0.941 nan 8.190 nan 0.000 0.438 93 F N 8.130 128.213 119.950 0.222 0.000 2.404 93 F HA 0.911 5.437 4.527 -0.001 0.000 0.339 93 F C -0.914 175.043 175.800 0.262 0.000 1.105 93 F CA -0.807 57.267 58.000 0.125 0.000 1.087 93 F CB 1.374 40.543 39.000 0.282 0.000 1.143 93 F HN 0.588 nan 8.300 nan 0.000 0.491 94 F N 4.154 123.518 119.950 -0.977 0.000 2.631 94 F HA 0.801 5.328 4.527 -0.001 0.000 0.308 94 F C -1.888 173.462 175.800 -0.750 0.000 1.097 94 F CA -1.848 55.741 58.000 -0.685 0.000 0.952 94 F CB 1.574 40.328 39.000 -0.411 0.000 1.307 94 F HN 0.381 nan 8.300 nan 0.000 0.450 95 M N 2.165 121.528 119.600 -0.395 0.000 2.327 95 M HA 0.777 5.257 4.480 -0.001 0.000 0.298 95 M C -0.270 175.991 176.300 -0.064 0.000 1.065 95 M CA -0.404 54.703 55.300 -0.323 0.000 0.916 95 M CB 2.308 34.768 32.600 -0.234 0.000 1.630 95 M HN 1.147 nan 8.290 nan 0.000 0.442 96 G N 2.049 110.829 108.800 -0.032 0.000 2.490 96 G HA2 0.601 4.560 3.960 -0.001 0.000 0.308 96 G HA3 0.601 4.560 3.960 -0.001 0.000 0.308 96 G C -3.459 171.472 174.900 0.052 0.000 1.286 96 G CA -0.962 44.172 45.100 0.056 0.000 0.825 96 G HN 0.313 nan 8.290 nan 0.000 0.479 97 P HA 0.155 nan 4.420 nan 0.000 0.264 97 P C 0.769 178.091 177.300 0.038 0.000 1.179 97 P CA 0.354 63.488 63.100 0.058 0.000 0.763 97 P CB 0.329 32.064 31.700 0.057 0.000 0.806 98 T N 0.103 114.674 114.554 0.029 0.000 2.766 98 T HA 0.155 4.504 4.350 -0.001 0.000 0.295 98 T C 0.370 175.063 174.700 -0.012 0.000 1.024 98 T CA -0.581 61.522 62.100 0.004 0.000 1.018 98 T CB 0.080 68.941 68.868 -0.012 0.000 1.002 98 T HN 0.386 nan 8.240 nan 0.000 0.532 99 K N -1.374 119.009 120.400 -0.028 0.000 3.160 99 K HA -0.140 4.179 4.320 -0.001 0.000 0.280 99 K C 0.317 176.904 176.600 -0.020 0.000 1.154 99 K CA 0.815 57.081 56.287 -0.034 0.000 0.822 99 K CB -2.523 29.952 32.500 -0.042 0.000 1.239 99 K HN 0.844 nan 8.250 nan 0.000 0.489 100 S N 0.696 116.395 115.700 -0.002 0.000 2.537 100 S HA 0.221 4.690 4.470 -0.001 0.000 0.286 100 S C 0.237 174.835 174.600 -0.004 0.000 1.299 100 S CA 0.120 58.330 58.200 0.017 0.000 1.067 100 S CB 0.473 63.721 63.200 0.080 0.000 0.864 100 S HN 0.156 nan 8.310 nan 0.000 0.494 101 K N 4.251 124.632 120.400 -0.031 0.000 2.221 101 K HA 0.627 4.946 4.320 -0.001 0.000 0.243 101 K C -2.667 173.877 176.600 -0.094 0.000 0.968 101 K CA -2.207 54.047 56.287 -0.055 0.000 0.846 101 K CB 0.664 33.130 32.500 -0.057 0.000 1.141 101 K HN 0.305 nan 8.250 nan 0.000 0.434 102 P HA 0.078 nan 4.420 nan 0.000 0.266 102 P C -0.902 176.301 177.300 -0.161 0.000 1.195 102 P CA 0.091 63.093 63.100 -0.164 0.000 0.768 102 P CB 0.893 32.504 31.700 -0.148 0.000 0.838 103 A N 3.191 125.886 122.820 -0.208 0.000 3.623 103 A HA 0.304 4.623 4.320 -0.001 0.000 0.157 103 A C 0.102 177.603 177.584 -0.139 0.000 1.850 103 A CA 0.022 51.960 52.037 -0.165 0.000 1.186 103 A CB -0.149 18.729 19.000 -0.203 0.000 1.824 103 A HN 0.464 nan 8.150 nan 0.000 0.710 104 Q N -0.228 119.509 119.800 -0.105 0.000 2.306 104 Q HA 0.440 4.780 4.340 -0.001 0.000 0.241 104 Q C 0.513 176.498 176.000 -0.024 0.000 0.948 104 Q CA 0.340 56.110 55.803 -0.054 0.000 0.886 104 Q CB 1.039 29.770 28.738 -0.012 0.000 1.227 104 Q HN 0.781 nan 8.270 nan 0.000 0.457 105 G N 0.179 108.894 108.800 -0.143 0.000 2.582 105 G HA2 0.273 4.232 3.960 -0.001 0.000 0.232 105 G HA3 0.273 4.232 3.960 -0.001 0.000 0.232 105 G C -0.549 174.285 174.900 -0.110 0.000 1.458 105 G CA -0.131 44.825 45.100 -0.239 0.000 1.062 105 G HN 0.588 nan 8.290 nan 0.000 0.566 106 Y N -1.165 119.144 120.300 0.015 0.000 2.875 106 Y HA -0.316 4.234 4.550 -0.001 0.000 0.467 106 Y C 2.458 178.330 175.900 -0.046 0.000 1.183 106 Y CA 0.957 59.037 58.100 -0.033 0.000 2.568 106 Y CB -1.683 36.752 38.460 -0.042 0.000 1.216 106 Y HN 0.729 nan 8.280 nan 0.000 0.629 107 G N -1.413 107.448 108.800 0.103 0.000 2.559 107 G HA2 -0.120 3.840 3.960 -0.001 0.000 0.216 107 G HA3 -0.120 3.840 3.960 -0.001 0.000 0.216 107 G C 0.822 175.765 174.900 0.072 0.000 1.126 107 G CA 1.023 46.200 45.100 0.127 0.000 0.778 107 G HN 0.540 nan 8.290 nan 0.000 0.543 108 Y N -0.386 120.060 120.300 0.242 0.000 2.490 108 Y HA 0.336 4.885 4.550 -0.001 0.000 0.281 108 Y C 1.661 177.584 175.900 0.038 0.000 1.174 108 Y CA -0.840 57.326 58.100 0.111 0.000 1.295 108 Y CB -0.067 38.414 38.460 0.035 0.000 1.062 108 Y HN 0.013 nan 8.280 nan 0.000 0.522 109 L N -0.396 120.882 121.223 0.092 0.000 4.179 109 L HA -0.355 3.984 4.340 -0.001 0.000 0.418 109 L C 1.453 178.220 176.870 -0.171 0.000 1.168 109 L CA 0.770 55.586 54.840 -0.039 0.000 0.972 109 L CB -2.014 40.039 42.059 -0.010 0.000 2.005 109 L HN 0.510 nan 8.230 nan 0.000 0.935 110 G N -2.132 106.569 108.800 -0.165 0.000 2.184 110 G HA2 -0.304 3.655 3.960 -0.001 0.000 0.264 110 G HA3 -0.304 3.655 3.960 -0.001 0.000 0.264 110 G C 0.492 175.126 174.900 -0.443 0.000 0.975 110 G CA 0.443 45.379 45.100 -0.273 0.000 0.642 110 G HN 0.309 nan 8.290 nan 0.000 0.536 111 V N -1.059 118.549 119.914 -0.510 0.000 3.151 111 V HA 0.480 4.599 4.120 -0.001 0.000 0.241 111 V C 0.968 176.498 176.094 -0.940 0.000 1.173 111 V CA 1.105 62.867 62.300 -0.895 0.000 1.154 111 V CB -0.075 31.042 31.823 -1.177 0.000 0.898 111 V HN 0.216 nan 8.190 nan 0.000 0.473 112 F N 0.090 119.836 119.950 -0.339 0.000 2.557 112 F HA 0.500 5.027 4.527 -0.001 0.000 0.336 112 F C 1.176 176.794 175.800 -0.303 0.000 1.058 112 F CA -0.801 56.914 58.000 -0.475 0.000 0.988 112 F CB 0.717 39.370 39.000 -0.579 0.000 1.275 112 F HN -0.229 nan 8.300 nan 0.000 0.488 113 N N 0.056 118.762 118.700 0.010 0.000 2.415 113 N HA 0.069 4.809 4.740 -0.001 0.000 0.174 113 N C -0.484 174.684 175.510 -0.569 0.000 1.048 113 N CA 0.385 53.330 53.050 -0.175 0.000 0.895 113 N CB -0.178 38.314 38.487 0.008 0.000 1.036 113 N HN 0.754 nan 8.380 nan 0.000 0.449 114 N N -1.963 116.373 118.700 -0.606 0.000 3.449 114 N HA 0.111 4.850 4.740 -0.001 0.000 0.312 114 N C -0.257 174.970 175.510 -0.471 0.000 1.582 114 N CA -0.379 52.202 53.050 -0.782 0.000 0.850 114 N CB 0.314 38.631 38.487 -0.284 0.000 1.822 114 N HN -0.186 nan 8.380 nan 0.000 0.577 115 S N -2.081 113.496 115.700 -0.206 0.000 2.605 115 S HA 0.261 4.730 4.470 -0.001 0.000 0.217 115 S C -0.103 174.378 174.600 -0.198 0.000 0.958 115 S CA -0.288 57.725 58.200 -0.312 0.000 0.919 115 S CB -0.565 62.445 63.200 -0.317 0.000 0.780 115 S HN 0.452 nan 8.310 nan 0.000 0.507 116 K N 1.639 121.979 120.400 -0.100 0.000 2.098 116 K HA 0.276 4.595 4.320 -0.001 0.000 0.261 116 K C -0.048 176.541 176.600 -0.017 0.000 0.987 116 K CA -0.551 55.707 56.287 -0.048 0.000 0.916 116 K CB 0.795 33.279 32.500 -0.027 0.000 1.039 116 K HN 0.289 nan 8.250 nan 0.000 0.455 117 Q N 1.809 121.599 119.800 -0.017 0.000 2.352 117 Q HA -0.014 4.325 4.340 -0.001 0.000 0.260 117 Q C -1.135 174.887 176.000 0.037 0.000 0.976 117 Q CA 0.319 56.133 55.803 0.018 0.000 0.881 117 Q CB 0.748 29.488 28.738 0.003 0.000 1.235 117 Q HN 0.444 nan 8.270 nan 0.000 0.419 118 D N 2.966 123.420 120.400 0.090 0.000 2.470 118 D HA 0.144 4.784 4.640 -0.001 0.000 0.233 118 D C -0.259 176.047 176.300 0.011 0.000 1.372 118 D CA -0.454 53.506 54.000 -0.068 0.000 0.994 118 D CB 0.826 41.385 40.800 -0.401 0.000 1.377 118 D HN 0.601 nan 8.370 nan 0.000 0.586 119 N N 0.991 119.703 118.700 0.020 0.000 2.430 119 N HA -0.110 4.630 4.740 -0.001 0.000 0.186 119 N C 1.346 176.890 175.510 0.056 0.000 1.032 119 N CA 0.553 53.640 53.050 0.062 0.000 0.893 119 N CB 0.195 38.708 38.487 0.044 0.000 0.957 119 N HN 0.249 nan 8.380 nan 0.000 0.442 120 S N 0.080 115.761 115.700 -0.031 0.000 2.474 120 S HA -0.041 4.428 4.470 -0.001 0.000 0.235 120 S C 1.258 175.858 174.600 -0.001 0.000 0.997 120 S CA 0.244 58.419 58.200 -0.042 0.000 0.949 120 S CB -0.207 62.921 63.200 -0.120 0.000 0.766 120 S HN 0.356 nan 8.310 nan 0.000 0.517 121 Y N 1.642 121.984 120.300 0.071 0.000 2.224 121 Y HA -0.097 4.452 4.550 -0.001 0.000 0.289 121 Y C 1.404 177.355 175.900 0.085 0.000 1.146 121 Y CA 0.655 58.808 58.100 0.088 0.000 1.182 121 Y CB -0.643 37.933 38.460 0.193 0.000 0.983 121 Y HN 0.286 nan 8.280 nan 0.000 0.524 122 Q N 0.291 120.248 119.800 0.261 0.000 2.435 122 Q HA -0.205 4.134 4.340 -0.001 0.000 0.312 122 Q C -0.605 175.512 176.000 0.195 0.000 1.333 122 Q CA 0.868 56.792 55.803 0.203 0.000 0.883 122 Q CB -2.152 26.688 28.738 0.170 0.000 1.170 122 Q HN 0.258 nan 8.270 nan 0.000 0.443 123 T N 0.704 115.396 114.554 0.231 0.000 2.861 123 T HA 0.638 4.988 4.350 -0.001 0.000 0.287 123 T C -0.879 173.940 174.700 0.198 0.000 1.003 123 T CA -0.701 61.498 62.100 0.166 0.000 0.977 123 T CB 1.602 70.499 68.868 0.047 0.000 0.996 123 T HN 0.259 nan 8.240 nan 0.000 0.448 124 L N 3.124 124.440 121.223 0.156 0.000 2.341 124 L HA 0.923 5.262 4.340 -0.001 0.000 0.278 124 L C -0.854 176.135 176.870 0.200 0.000 1.005 124 L CA -0.378 54.577 54.840 0.191 0.000 0.818 124 L CB 0.986 43.152 42.059 0.178 0.000 1.259 124 L HN 0.813 nan 8.230 nan 0.000 0.418 125 A N 4.064 127.042 122.820 0.263 0.000 2.572 125 A HA 0.808 5.128 4.320 -0.001 0.000 0.295 125 A C -1.749 176.026 177.584 0.319 0.000 1.072 125 A CA -0.575 51.627 52.037 0.276 0.000 0.691 125 A CB 1.955 21.099 19.000 0.239 0.000 1.291 125 A HN 0.485 nan 8.150 nan 0.000 0.404 126 V N 2.650 122.804 119.914 0.399 0.000 2.350 126 V HA 0.390 4.510 4.120 -0.001 0.000 0.285 126 V C -0.046 176.151 176.094 0.171 0.000 1.014 126 V CA -0.353 62.126 62.300 0.297 0.000 0.831 126 V CB 0.996 33.078 31.823 0.432 0.000 1.000 126 V HN 1.013 nan 8.190 nan 0.000 0.433 127 E N 4.148 124.325 120.200 -0.038 0.000 2.222 127 E HA 0.676 5.026 4.350 -0.001 0.000 0.272 127 E C -1.542 174.743 176.600 -0.525 0.000 0.982 127 E CA -0.727 55.625 56.400 -0.079 0.000 0.842 127 E CB 1.727 31.466 29.700 0.065 0.000 1.144 127 E HN 0.404 nan 8.360 nan 0.000 0.397 128 F N 1.334 121.367 119.950 0.139 0.000 2.552 128 F HA 0.230 4.757 4.527 -0.001 0.000 0.369 128 F C -0.506 175.357 175.800 0.105 0.000 1.112 128 F CA -0.957 57.167 58.000 0.207 0.000 1.129 128 F CB 1.372 40.450 39.000 0.129 0.000 1.360 128 F HN 0.431 nan 8.300 nan 0.000 0.473 129 D N 1.444 121.835 120.400 -0.014 0.000 2.233 129 D HA 0.220 4.859 4.640 -0.001 0.000 0.240 129 D C 0.874 177.047 176.300 -0.212 0.000 1.074 129 D CA -0.135 53.764 54.000 -0.169 0.000 0.838 129 D CB 1.656 42.192 40.800 -0.439 0.000 1.124 129 D HN 0.533 nan 8.370 nan 0.000 0.475 130 T N 0.706 115.259 114.554 -0.002 0.000 3.054 130 T HA 0.226 4.575 4.350 -0.001 0.000 0.255 130 T C 0.316 175.069 174.700 0.089 0.000 1.035 130 T CA -0.421 61.698 62.100 0.031 0.000 0.941 130 T CB -0.186 68.766 68.868 0.139 0.000 1.026 130 T HN 0.239 nan 8.240 nan 0.000 0.533 131 F N 1.661 121.582 119.950 -0.049 0.000 2.539 131 F HA 0.627 5.154 4.527 -0.001 0.000 0.318 131 F C -0.336 175.420 175.800 -0.073 0.000 1.135 131 F CA -1.140 56.829 58.000 -0.051 0.000 0.915 131 F CB 2.275 41.249 39.000 -0.043 0.000 1.176 131 F HN -0.070 nan 8.300 nan 0.000 0.440 132 S N 5.237 120.472 115.700 -0.774 0.000 2.494 132 S HA 0.300 4.770 4.470 -0.001 0.000 0.312 132 S C -0.194 174.037 174.600 -0.614 0.000 1.121 132 S CA -0.390 57.502 58.200 -0.513 0.000 1.068 132 S CB -0.794 62.162 63.200 -0.407 0.000 1.141 132 S HN 0.774 nan 8.310 nan 0.000 0.527 133 N N 4.813 123.222 118.700 -0.485 0.000 2.327 133 N HA 0.282 5.022 4.740 -0.001 0.000 0.257 133 N C -1.725 173.336 175.510 -0.749 0.000 1.281 133 N CA -1.398 51.217 53.050 -0.724 0.000 0.942 133 N CB 0.152 37.626 38.487 -1.688 0.000 1.199 133 N HN 0.243 nan 8.380 nan 0.000 0.532 134 P HA -0.110 nan 4.420 nan 0.000 0.219 134 P C 0.124 177.348 177.300 -0.126 0.000 1.146 134 P CA 1.204 64.153 63.100 -0.253 0.000 0.808 134 P CB 0.020 31.691 31.700 -0.049 0.000 0.779 135 W N -2.220 119.097 121.300 0.027 0.000 3.278 135 W HA 0.357 5.017 4.660 -0.001 0.000 0.308 135 W C -0.339 176.177 176.519 -0.005 0.000 1.253 135 W CA -0.400 56.954 57.345 0.015 0.000 1.759 135 W CB -0.715 28.763 29.460 0.029 0.000 1.093 135 W HN -0.258 nan 8.180 nan 0.000 0.648 136 D N 2.259 122.518 120.400 -0.236 0.000 2.332 136 D HA 0.273 4.913 4.640 -0.001 0.000 0.252 136 D C -1.937 174.268 176.300 -0.158 0.000 1.050 136 D CA -1.605 52.316 54.000 -0.131 0.000 0.970 136 D CB 1.288 41.989 40.800 -0.166 0.000 1.141 136 D HN -0.197 nan 8.370 nan 0.000 0.485 137 P HA 0.172 nan 4.420 nan 0.000 0.274 137 P C -2.071 175.123 177.300 -0.176 0.000 1.246 137 P CA -1.041 61.937 63.100 -0.204 0.000 0.795 137 P CB 0.653 32.185 31.700 -0.279 0.000 1.006 138 P HA -0.083 nan 4.420 nan 0.000 0.219 138 P C 0.104 177.354 177.300 -0.082 0.000 1.150 138 P CA 1.235 64.266 63.100 -0.114 0.000 0.814 138 P CB 0.202 31.847 31.700 -0.092 0.000 0.787 139 Q N 0.996 120.766 119.800 -0.050 0.000 2.286 139 Q HA 0.308 4.648 4.340 -0.001 0.000 0.267 139 Q C -0.001 176.045 176.000 0.076 0.000 1.028 139 Q CA 0.037 55.835 55.803 -0.007 0.000 0.901 139 Q CB 0.498 29.241 28.738 0.009 0.000 1.183 139 Q HN 0.073 nan 8.270 nan 0.000 0.392 140 V N 0.425 120.337 119.914 -0.004 0.000 2.789 140 V HA 0.760 4.880 4.120 -0.001 0.000 0.311 140 V C -2.566 173.431 176.094 -0.161 0.000 1.073 140 V CA -2.740 59.530 62.300 -0.049 0.000 0.921 140 V CB 1.553 33.326 31.823 -0.084 0.000 1.009 140 V HN 0.548 nan 8.190 nan 0.000 0.426 141 P HA 0.444 nan 4.420 nan 0.000 0.274 141 P C -1.008 176.061 177.300 -0.385 0.000 1.246 141 P CA 0.071 62.873 63.100 -0.497 0.000 0.795 141 P CB 0.293 31.374 31.700 -1.032 0.000 1.006 142 H N -0.914 118.102 119.070 -0.090 0.000 2.961 142 H HA 0.510 5.066 4.556 -0.001 0.000 0.371 142 H C -0.886 174.618 175.328 0.294 0.000 1.190 142 H CA -0.967 55.160 56.048 0.133 0.000 1.138 142 H CB 0.768 30.564 29.762 0.058 0.000 1.816 142 H HN 0.174 nan 8.280 nan 0.000 0.551 143 I N 1.374 122.179 120.570 0.391 0.000 2.472 143 I HA 0.436 4.605 4.170 -0.001 0.000 0.290 143 I C 0.693 176.874 176.117 0.108 0.000 1.016 143 I CA -0.204 61.107 61.300 0.017 0.000 1.348 143 I CB 1.577 39.554 38.000 -0.039 0.000 1.417 143 I HN 0.759 nan 8.210 nan 0.000 0.521 144 G N 6.131 114.933 108.800 0.004 0.000 2.638 144 G HA2 0.683 4.643 3.960 -0.001 0.000 0.302 144 G HA3 0.683 4.643 3.960 -0.001 0.000 0.302 144 G C -1.073 173.871 174.900 0.073 0.000 1.365 144 G CA -0.502 44.663 45.100 0.109 0.000 0.987 144 G HN 0.461 nan 8.290 nan 0.000 0.495 145 I N 2.001 122.631 120.570 0.101 0.000 2.312 145 I HA 0.241 4.410 4.170 -0.001 0.000 0.290 145 I C -0.964 175.226 176.117 0.122 0.000 1.008 145 I CA -0.685 60.692 61.300 0.129 0.000 1.226 145 I CB 1.670 39.749 38.000 0.133 0.000 1.371 145 I HN 0.232 nan 8.210 nan 0.000 0.468 146 D N 6.745 127.235 120.400 0.151 0.000 2.381 146 D HA 0.338 4.977 4.640 -0.001 0.000 0.235 146 D C -0.547 175.848 176.300 0.158 0.000 1.068 146 D CA -0.149 53.924 54.000 0.121 0.000 0.832 146 D CB 2.413 43.321 40.800 0.181 0.000 1.101 146 D HN 0.030 nan 8.370 nan 0.000 0.515 147 V N 3.982 123.953 119.914 0.094 0.000 2.304 147 V HA 0.205 4.325 4.120 -0.001 0.000 0.278 147 V C 0.363 176.520 176.094 0.105 0.000 1.018 147 V CA -0.823 61.552 62.300 0.125 0.000 0.814 147 V CB 0.690 32.576 31.823 0.104 0.000 1.021 147 V HN 0.545 nan 8.190 nan 0.000 0.440 148 N N 2.015 120.835 118.700 0.200 0.000 2.708 148 N HA -0.185 4.555 4.740 -0.001 0.000 0.251 148 N C 0.003 175.562 175.510 0.082 0.000 1.123 148 N CA 1.593 54.808 53.050 0.275 0.000 0.739 148 N CB -0.608 38.019 38.487 0.233 0.000 1.113 148 N HN 0.813 nan 8.380 nan 0.000 0.561 149 S N -1.051 114.424 115.700 -0.376 0.000 2.558 149 S HA 0.420 4.890 4.470 -0.001 0.000 0.277 149 S C 0.347 174.232 174.600 -1.190 0.000 1.143 149 S CA -0.689 57.075 58.200 -0.727 0.000 0.865 149 S CB 0.902 63.929 63.200 -0.288 0.000 1.102 149 S HN 0.032 nan 8.310 nan 0.000 0.454 150 I N 3.152 122.924 120.570 -1.330 0.000 3.001 150 I HA 0.229 4.398 4.170 -0.001 0.000 0.268 150 I C 0.849 176.728 176.117 -0.397 0.000 1.267 150 I CA 0.860 61.651 61.300 -0.848 0.000 1.472 150 I CB -0.167 37.439 38.000 -0.656 0.000 1.089 150 I HN 0.523 nan 8.210 nan 0.000 0.468 151 R N 1.168 121.460 120.500 -0.346 0.000 2.308 151 R HA 0.275 4.615 4.340 -0.001 0.000 0.325 151 R C 0.259 176.543 176.300 -0.027 0.000 1.161 151 R CA -0.186 55.879 56.100 -0.059 0.000 1.022 151 R CB 0.110 30.390 30.300 -0.033 0.000 1.091 151 R HN 0.181 nan 8.270 nan 0.000 0.497 152 S N 3.095 118.822 115.700 0.045 0.000 2.558 152 S HA -0.023 4.447 4.470 -0.001 0.000 0.288 152 S C 1.957 176.579 174.600 0.038 0.000 1.318 152 S CA -0.371 57.856 58.200 0.046 0.000 1.056 152 S CB 0.446 63.698 63.200 0.087 0.000 0.853 152 S HN 0.653 nan 8.310 nan 0.000 0.505 153 I N -0.849 119.746 120.570 0.042 0.000 2.676 153 I HA 0.201 4.371 4.170 -0.001 0.000 0.259 153 I C 0.691 176.836 176.117 0.046 0.000 1.194 153 I CA 0.979 62.304 61.300 0.043 0.000 1.473 153 I CB -0.023 38.009 38.000 0.052 0.000 1.096 153 I HN 0.385 nan 8.210 nan 0.000 0.443 154 K N 1.261 121.694 120.400 0.055 0.000 2.557 154 K HA 0.410 4.730 4.320 -0.001 0.000 0.257 154 K C -1.007 175.628 176.600 0.060 0.000 0.933 154 K CA -0.367 55.952 56.287 0.053 0.000 0.820 154 K CB 1.982 34.521 32.500 0.065 0.000 1.330 154 K HN 0.264 nan 8.250 nan 0.000 0.432 155 T N -0.110 114.470 114.554 0.043 0.000 2.901 155 T HA 0.531 4.880 4.350 -0.001 0.000 0.293 155 T C -1.220 173.530 174.700 0.083 0.000 1.084 155 T CA -0.790 61.344 62.100 0.057 0.000 1.008 155 T CB 1.908 70.745 68.868 -0.052 0.000 1.170 155 T HN 0.426 nan 8.240 nan 0.000 0.509 156 Q N 0.989 120.874 119.800 0.141 0.000 2.269 156 Q HA 0.521 4.861 4.340 -0.001 0.000 0.263 156 Q C -3.157 172.980 176.000 0.229 0.000 0.983 156 Q CA -1.673 54.231 55.803 0.170 0.000 0.777 156 Q CB 2.105 30.954 28.738 0.185 0.000 1.273 156 Q HN 0.429 nan 8.270 nan 0.000 0.440 157 P HA 0.260 nan 4.420 nan 0.000 0.269 157 P C -1.176 176.221 177.300 0.162 0.000 1.209 157 P CA 0.055 63.257 63.100 0.169 0.000 0.776 157 P CB 0.208 31.974 31.700 0.111 0.000 0.876 158 F N -1.023 118.842 119.950 -0.142 0.000 2.601 158 F HA 0.525 5.051 4.527 -0.001 0.000 0.309 158 F C -0.848 174.875 175.800 -0.127 0.000 1.089 158 F CA -1.448 56.246 58.000 -0.509 0.000 0.940 158 F CB 1.458 39.807 39.000 -1.085 0.000 1.273 158 F HN 0.175 nan 8.300 nan 0.000 0.450 159 Q N 3.025 122.907 119.800 0.137 0.000 2.267 159 Q HA 0.433 4.773 4.340 -0.001 0.000 0.255 159 Q C -1.190 174.930 176.000 0.200 0.000 0.923 159 Q CA -0.980 54.890 55.803 0.112 0.000 0.925 159 Q CB 1.508 30.364 28.738 0.196 0.000 1.195 159 Q HN 0.905 nan 8.270 nan 0.000 0.417 160 L N 3.865 125.108 121.223 0.034 0.000 2.416 160 L HA 0.128 4.467 4.340 -0.001 0.000 0.272 160 L C -0.540 176.301 176.870 -0.049 0.000 1.161 160 L CA 0.585 55.513 54.840 0.147 0.000 0.845 160 L CB 0.931 43.035 42.059 0.075 0.000 1.119 160 L HN 0.595 nan 8.230 nan 0.000 0.464 161 D N 3.602 123.776 120.400 -0.376 0.000 2.473 161 D HA 0.100 4.740 4.640 -0.001 0.000 0.226 161 D C -0.394 175.782 176.300 -0.207 0.000 1.089 161 D CA -0.428 53.279 54.000 -0.490 0.000 0.883 161 D CB 0.114 40.313 40.800 -1.001 0.000 1.029 161 D HN 0.419 nan 8.370 nan 0.000 0.517 162 N N 2.185 120.841 118.700 -0.073 0.000 2.315 162 N HA 0.062 4.801 4.740 -0.001 0.000 0.270 162 N C 1.402 176.923 175.510 0.019 0.000 1.329 162 N CA 1.669 54.720 53.050 0.003 0.000 0.860 162 N CB 0.254 38.738 38.487 -0.005 0.000 1.095 162 N HN 0.684 nan 8.380 nan 0.000 0.487 163 G N 1.941 110.786 108.800 0.075 0.000 2.184 163 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.264 163 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.264 163 G C 0.019 174.981 174.900 0.104 0.000 0.975 163 G CA 0.244 45.397 45.100 0.087 0.000 0.642 163 G HN 0.621 nan 8.290 nan 0.000 0.536 164 Q N -0.168 119.692 119.800 0.099 0.000 2.260 164 Q HA 0.576 4.916 4.340 -0.001 0.000 0.238 164 Q C 0.555 176.685 176.000 0.217 0.000 0.948 164 Q CA -0.610 55.258 55.803 0.108 0.000 0.895 164 Q CB 1.699 30.443 28.738 0.011 0.000 1.218 164 Q HN 0.245 nan 8.270 nan 0.000 0.470 165 V N 1.259 121.243 119.914 0.116 0.000 2.488 165 V HA 0.397 4.517 4.120 -0.001 0.000 0.277 165 V C 0.099 176.132 176.094 -0.101 0.000 1.046 165 V CA -0.418 61.890 62.300 0.013 0.000 0.986 165 V CB 0.716 32.477 31.823 -0.104 0.000 0.989 165 V HN 0.789 nan 8.190 nan 0.000 0.475 166 A N 5.289 127.783 122.820 -0.544 0.000 2.312 166 A HA 0.732 5.051 4.320 -0.001 0.000 0.326 166 A C -0.204 176.974 177.584 -0.676 0.000 1.172 166 A CA -0.783 50.671 52.037 -0.970 0.000 0.821 166 A CB 0.604 18.545 19.000 -1.765 0.000 1.166 166 A HN 0.760 nan 8.150 nan 0.000 0.493 167 N N 0.729 119.138 118.700 -0.486 0.000 2.400 167 N HA 0.523 5.263 4.740 -0.001 0.000 0.288 167 N C -1.157 174.122 175.510 -0.385 0.000 1.024 167 N CA -0.239 52.614 53.050 -0.327 0.000 0.894 167 N CB 1.911 40.285 38.487 -0.187 0.000 1.173 167 N HN 0.302 nan 8.380 nan 0.000 0.487 168 V N 1.827 121.461 119.914 -0.466 0.000 2.628 168 V HA 0.531 4.650 4.120 -0.001 0.000 0.306 168 V C -0.230 175.651 176.094 -0.354 0.000 1.045 168 V CA -0.731 61.257 62.300 -0.520 0.000 0.905 168 V CB 2.220 33.380 31.823 -1.104 0.000 0.997 168 V HN 0.307 nan 8.190 nan 0.000 0.436 169 V N 5.925 125.719 119.914 -0.201 0.000 2.525 169 V HA 0.560 4.680 4.120 -0.001 0.000 0.299 169 V C -0.617 175.417 176.094 -0.100 0.000 1.034 169 V CA -0.341 61.879 62.300 -0.134 0.000 0.863 169 V CB 1.837 33.595 31.823 -0.107 0.000 0.999 169 V HN 0.695 nan 8.190 nan 0.000 0.423 170 I N 4.745 125.258 120.570 -0.096 0.000 2.466 170 I HA 0.545 4.714 4.170 -0.001 0.000 0.289 170 I C -0.293 175.702 176.117 -0.203 0.000 1.026 170 I CA -0.505 60.749 61.300 -0.077 0.000 1.078 170 I CB 1.940 39.965 38.000 0.042 0.000 1.249 170 I HN 0.446 nan 8.210 nan 0.000 0.429 171 K N 5.210 125.370 120.400 -0.399 0.000 2.378 171 K HA 0.470 4.790 4.320 -0.001 0.000 0.252 171 K C -1.728 174.573 176.600 -0.498 0.000 0.931 171 K CA -0.950 55.000 56.287 -0.562 0.000 0.794 171 K CB 2.942 34.953 32.500 -0.815 0.000 1.181 171 K HN 0.396 nan 8.250 nan 0.000 0.425 172 Y N 1.671 121.494 120.300 -0.795 0.000 2.350 172 Y HA 0.256 4.806 4.550 -0.001 0.000 0.338 172 Y C -1.296 174.408 175.900 -0.327 0.000 0.961 172 Y CA -1.152 56.591 58.100 -0.595 0.000 1.100 172 Y CB 1.457 39.317 38.460 -1.000 0.000 1.179 172 Y HN 0.615 nan 8.280 nan 0.000 0.454 173 D N 4.498 124.391 120.400 -0.846 0.000 2.414 173 D HA 0.500 5.140 4.640 -0.001 0.000 0.232 173 D C 0.508 176.330 176.300 -0.797 0.000 1.070 173 D CA 0.121 53.774 54.000 -0.579 0.000 0.839 173 D CB 1.599 42.236 40.800 -0.272 0.000 1.079 173 D HN 0.711 nan 8.370 nan 0.000 0.521 174 A N 4.896 127.406 122.820 -0.517 0.000 1.902 174 A HA -0.027 4.293 4.320 -0.001 0.000 0.217 174 A C -0.490 177.003 177.584 -0.152 0.000 1.181 174 A CA 1.037 52.923 52.037 -0.252 0.000 0.623 174 A CB -1.240 17.788 19.000 0.046 0.000 0.818 174 A HN 0.588 nan 8.150 nan 0.000 0.443 175 P HA -0.147 nan 4.420 nan 0.000 0.215 175 P C 1.779 179.025 177.300 -0.090 0.000 1.153 175 P CA 2.080 65.129 63.100 -0.085 0.000 0.853 175 P CB -0.108 31.545 31.700 -0.078 0.000 0.788 176 S N -1.910 113.710 115.700 -0.133 0.000 2.528 176 S HA 0.091 4.561 4.470 -0.001 0.000 0.219 176 S C 0.899 175.440 174.600 -0.100 0.000 0.985 176 S CA 0.067 58.201 58.200 -0.110 0.000 0.914 176 S CB -0.745 62.379 63.200 -0.125 0.000 0.776 176 S HN 0.055 nan 8.310 nan 0.000 0.526 177 K N 0.205 120.510 120.400 -0.158 0.000 3.209 177 K HA -0.134 4.186 4.320 -0.001 0.000 0.289 177 K C -0.787 175.818 176.600 0.007 0.000 1.191 177 K CA 0.781 57.041 56.287 -0.046 0.000 0.851 177 K CB -2.007 30.548 32.500 0.091 0.000 1.242 177 K HN 0.545 nan 8.250 nan 0.000 0.480 178 I N 1.684 122.171 120.570 -0.139 0.000 2.325 178 I HA 0.138 4.307 4.170 -0.001 0.000 0.291 178 I C 0.107 176.291 176.117 0.111 0.000 1.019 178 I CA -0.913 60.385 61.300 -0.005 0.000 1.302 178 I CB 0.801 38.754 38.000 -0.078 0.000 1.401 178 I HN -0.000 nan 8.210 nan 0.000 0.485 179 L N 8.836 130.221 121.223 0.270 0.000 2.257 179 L HA 0.392 4.731 4.340 -0.001 0.000 0.290 179 L C -0.509 176.526 176.870 0.277 0.000 1.044 179 L CA 0.091 55.125 54.840 0.323 0.000 0.810 179 L CB 0.241 42.502 42.059 0.337 0.000 1.193 179 L HN 0.587 nan 8.230 nan 0.000 0.425 180 H N 3.250 122.345 119.070 0.042 0.000 2.538 180 H HA 0.821 5.376 4.556 -0.001 0.000 0.353 180 H C -1.268 174.088 175.328 0.047 0.000 1.109 180 H CA -1.376 54.693 56.048 0.036 0.000 1.192 180 H CB 1.408 31.169 29.762 -0.001 0.000 1.555 180 H HN 0.321 nan 8.280 nan 0.000 0.518 181 V N 3.852 123.858 119.914 0.152 0.000 2.604 181 V HA 0.400 4.520 4.120 -0.001 0.000 0.305 181 V C -0.533 175.626 176.094 0.107 0.000 1.043 181 V CA -0.834 61.532 62.300 0.109 0.000 0.888 181 V CB 1.896 33.808 31.823 0.149 0.000 0.995 181 V HN 0.694 nan 8.190 nan 0.000 0.429 182 V N 5.319 125.273 119.914 0.065 0.000 2.709 182 V HA 0.583 4.703 4.120 -0.001 0.000 0.308 182 V C -0.738 175.367 176.094 0.018 0.000 1.062 182 V CA -0.596 61.736 62.300 0.053 0.000 0.901 182 V CB 2.061 33.893 31.823 0.014 0.000 1.003 182 V HN 0.730 nan 8.190 nan 0.000 0.425 183 L N 5.026 126.276 121.223 0.045 0.000 2.381 183 L HA 0.845 5.184 4.340 -0.001 0.000 0.274 183 L C -1.278 175.578 176.870 -0.023 0.000 0.988 183 L CA -0.310 54.493 54.840 -0.062 0.000 0.824 183 L CB 1.859 43.850 42.059 -0.114 0.000 1.263 183 L HN 0.488 nan 8.230 nan 0.000 0.410 184 V N 4.391 124.213 119.914 -0.152 0.000 2.656 184 V HA 0.375 4.495 4.120 -0.001 0.000 0.307 184 V C -1.269 174.732 176.094 -0.156 0.000 1.051 184 V CA -0.548 61.698 62.300 -0.089 0.000 0.893 184 V CB 1.837 33.614 31.823 -0.077 0.000 0.999 184 V HN 0.499 nan 8.190 nan 0.000 0.426 185 Y N 5.810 126.110 120.300 0.000 0.000 2.491 185 Y HA 0.366 4.916 4.550 -0.001 0.000 0.334 185 Y C -1.682 174.203 175.900 -0.025 0.000 0.969 185 Y CA -2.258 55.832 58.100 -0.016 0.000 1.241 185 Y CB 1.705 40.198 38.460 0.054 0.000 1.105 185 Y HN 0.498 nan 8.280 nan 0.000 0.503 186 P HA -0.235 nan 4.420 nan 0.000 0.216 186 P C 1.689 179.023 177.300 0.056 0.000 1.150 186 P CA 2.295 65.426 63.100 0.051 0.000 0.843 186 P CB 0.276 31.983 31.700 0.013 0.000 0.787 187 S N -0.493 115.253 115.700 0.076 0.000 2.365 187 S HA -0.197 4.273 4.470 -0.001 0.000 0.225 187 S C 2.022 176.629 174.600 0.012 0.000 1.039 187 S CA 2.081 60.297 58.200 0.027 0.000 1.033 187 S CB -1.545 61.654 63.200 -0.000 0.000 0.887 187 S HN 0.322 nan 8.310 nan 0.000 0.447 188 S N -0.570 115.148 115.700 0.029 0.000 2.512 188 S HA 0.531 5.001 4.470 -0.001 0.000 0.216 188 S C 1.619 176.240 174.600 0.035 0.000 1.006 188 S CA 0.563 58.773 58.200 0.017 0.000 0.915 188 S CB 0.006 63.204 63.200 -0.004 0.000 0.824 188 S HN 1.587 nan 8.310 nan 0.000 0.497 189 G N 1.279 110.112 108.800 0.055 0.000 2.176 189 G HA2 -0.135 3.824 3.960 -0.001 0.000 0.253 189 G HA3 -0.135 3.824 3.960 -0.001 0.000 0.253 189 G C 0.337 175.246 174.900 0.015 0.000 0.979 189 G CA -0.024 45.093 45.100 0.028 0.000 0.641 189 G HN 1.346 nan 8.290 nan 0.000 0.530 190 A N -0.121 122.734 122.820 0.058 0.000 2.498 190 A HA 0.642 4.962 4.320 -0.001 0.000 0.239 190 A C 0.326 177.831 177.584 -0.131 0.000 1.068 190 A CA 0.593 52.608 52.037 -0.036 0.000 0.766 190 A CB 0.223 19.310 19.000 0.145 0.000 1.003 190 A HN 0.935 nan 8.150 nan 0.000 0.497 191 I N 1.523 121.861 120.570 -0.386 0.000 2.533 191 I HA 0.406 4.576 4.170 -0.001 0.000 0.290 191 I C -1.395 174.393 176.117 -0.548 0.000 1.056 191 I CA -0.326 60.795 61.300 -0.297 0.000 1.057 191 I CB 1.909 39.821 38.000 -0.147 0.000 1.240 191 I HN 0.660 nan 8.210 nan 0.000 0.423 192 Y N 2.835 123.159 120.300 0.040 0.000 2.462 192 Y HA 0.672 5.222 4.550 -0.000 0.000 0.346 192 Y C 0.253 176.183 175.900 0.049 0.000 0.976 192 Y CA -0.836 57.303 58.100 0.065 0.000 1.044 192 Y CB 2.458 40.968 38.460 0.084 0.000 1.230 192 Y HN 0.509 nan 8.280 nan 0.000 0.455 193 T N 1.373 116.050 114.554 0.205 0.000 2.912 193 T HA 0.802 5.151 4.350 -0.001 0.000 0.299 193 T C -1.290 173.498 174.700 0.147 0.000 1.052 193 T CA -0.651 61.536 62.100 0.145 0.000 0.996 193 T CB 1.752 70.676 68.868 0.092 0.000 1.070 193 T HN 0.764 nan 8.240 nan 0.000 0.465 194 I N 1.384 122.037 120.570 0.137 0.000 2.722 194 I HA 0.751 4.920 4.170 -0.001 0.000 0.292 194 I C -1.712 174.482 176.117 0.128 0.000 1.267 194 I CA -0.870 60.505 61.300 0.125 0.000 1.036 194 I CB 1.684 39.760 38.000 0.126 0.000 1.281 194 I HN 1.212 nan 8.210 nan 0.000 0.423 195 A N 4.986 127.872 122.820 0.109 0.000 2.539 195 A HA 0.903 5.223 4.320 -0.001 0.000 0.296 195 A C -1.446 176.198 177.584 0.099 0.000 1.073 195 A CA -0.394 51.714 52.037 0.118 0.000 0.700 195 A CB 2.123 21.173 19.000 0.083 0.000 1.296 195 A HN 0.681 nan 8.150 nan 0.000 0.405 196 E N 0.274 120.544 120.200 0.116 0.000 2.423 196 E HA 0.525 4.875 4.350 -0.001 0.000 0.280 196 E C -1.639 175.035 176.600 0.122 0.000 1.030 196 E CA -0.622 55.840 56.400 0.104 0.000 0.812 196 E CB 1.109 30.874 29.700 0.108 0.000 1.313 196 E HN 0.460 nan 8.360 nan 0.000 0.456 197 I N 2.329 122.960 120.570 0.103 0.000 2.441 197 I HA 0.334 4.503 4.170 -0.001 0.000 0.287 197 I C -0.337 175.871 176.117 0.152 0.000 1.049 197 I CA -0.480 60.889 61.300 0.116 0.000 1.381 197 I CB 0.681 38.726 38.000 0.076 0.000 1.409 197 I HN 0.289 nan 8.210 nan 0.000 0.523 198 V N 5.557 125.608 119.914 0.228 0.000 2.569 198 V HA 0.210 4.329 4.120 -0.001 0.000 0.301 198 V C -0.340 175.898 176.094 0.241 0.000 1.044 198 V CA -0.823 61.605 62.300 0.214 0.000 0.874 198 V CB 2.298 34.242 31.823 0.203 0.000 1.002 198 V HN 0.617 nan 8.190 nan 0.000 0.424 199 D N 3.695 124.178 120.400 0.140 0.000 2.468 199 D HA 0.168 4.807 4.640 -0.001 0.000 0.218 199 D C 1.149 177.486 176.300 0.063 0.000 1.155 199 D CA -0.132 53.937 54.000 0.115 0.000 0.924 199 D CB 1.732 42.563 40.800 0.051 0.000 1.029 199 D HN 0.444 nan 8.370 nan 0.000 0.515 200 V N 2.504 122.455 119.914 0.063 0.000 2.759 200 V HA -0.123 3.997 4.120 -0.001 0.000 0.256 200 V C 2.107 178.216 176.094 0.025 0.000 1.080 200 V CA 1.257 63.568 62.300 0.017 0.000 1.101 200 V CB -0.551 31.230 31.823 -0.070 0.000 0.698 200 V HN 0.342 nan 8.190 nan 0.000 0.477 201 K N -0.148 120.162 120.400 -0.149 0.000 2.217 201 K HA -0.128 4.191 4.320 -0.001 0.000 0.202 201 K C 2.289 178.581 176.600 -0.514 0.000 1.051 201 K CA 1.542 57.417 56.287 -0.687 0.000 0.952 201 K CB -0.080 32.016 32.500 -0.673 0.000 0.736 201 K HN 0.656 nan 8.250 nan 0.000 0.453 202 Q N -0.363 119.313 119.800 -0.206 0.000 2.163 202 Q HA -0.057 4.283 4.340 -0.001 0.000 0.198 202 Q C 2.033 178.039 176.000 0.011 0.000 0.954 202 Q CA 1.045 56.787 55.803 -0.101 0.000 0.851 202 Q CB 0.366 29.075 28.738 -0.048 0.000 0.928 202 Q HN 0.117 nan 8.270 nan 0.000 0.459 203 V N 0.878 120.825 119.914 0.054 0.000 2.302 203 V HA -0.066 4.054 4.120 -0.001 0.000 0.243 203 V C 1.270 177.471 176.094 0.178 0.000 1.036 203 V CA 1.024 63.392 62.300 0.113 0.000 1.020 203 V CB -0.127 31.760 31.823 0.106 0.000 0.657 203 V HN 0.172 nan 8.190 nan 0.000 0.453 204 L N 1.163 122.530 121.223 0.240 0.000 2.387 204 L HA 0.399 4.738 4.340 -0.001 0.000 0.266 204 L C -2.240 174.916 176.870 0.477 0.000 1.059 204 L CA -1.874 53.146 54.840 0.300 0.000 0.801 204 L CB 0.858 43.075 42.059 0.263 0.000 1.223 204 L HN 0.075 nan 8.230 nan 0.000 0.456 205 P HA 0.069 nan 4.420 nan 0.000 0.276 205 P C -0.516 176.683 177.300 -0.169 0.000 1.261 205 P CA -0.388 62.835 63.100 0.205 0.000 0.800 205 P CB 0.564 32.330 31.700 0.109 0.000 1.066 206 D N -1.097 118.828 120.400 -0.792 0.000 2.218 206 D HA -0.134 4.506 4.640 -0.001 0.000 0.204 206 D C -0.260 175.615 176.300 -0.709 0.000 0.976 206 D CA 1.203 54.279 54.000 -1.540 0.000 0.853 206 D CB -0.490 39.351 40.800 -1.598 0.000 0.939 206 D HN 0.343 nan 8.370 nan 0.000 0.481 207 W N 0.107 121.233 121.300 -0.290 0.000 2.702 207 W HA 0.524 5.183 4.660 -0.001 0.000 0.331 207 W C -0.507 175.952 176.519 -0.100 0.000 1.049 207 W CA -0.995 56.259 57.345 -0.152 0.000 1.230 207 W CB 1.997 31.346 29.460 -0.186 0.000 1.408 207 W HN -0.117 nan 8.180 nan 0.000 0.492 208 V N -0.841 119.169 119.914 0.160 0.000 3.130 208 V HA 0.647 4.766 4.120 -0.001 0.000 0.310 208 V C -1.086 175.033 176.094 0.041 0.000 1.158 208 V CA -0.993 61.347 62.300 0.067 0.000 1.029 208 V CB 2.114 33.934 31.823 -0.005 0.000 1.057 208 V HN 0.367 nan 8.190 nan 0.000 0.436 209 D N 1.147 121.531 120.400 -0.028 0.000 2.217 209 D HA 0.683 5.322 4.640 -0.001 0.000 0.248 209 D C -0.358 175.804 176.300 -0.229 0.000 1.008 209 D CA -0.003 53.951 54.000 -0.076 0.000 0.914 209 D CB 2.063 42.820 40.800 -0.071 0.000 1.182 209 D HN 1.021 nan 8.370 nan 0.000 0.451 210 V N -1.305 118.456 119.914 -0.255 0.000 2.628 210 V HA 1.032 5.152 4.120 -0.001 0.000 0.306 210 V C 0.158 176.067 176.094 -0.309 0.000 1.045 210 V CA -0.436 61.621 62.300 -0.405 0.000 0.905 210 V CB 1.412 33.020 31.823 -0.358 0.000 0.997 210 V HN 0.600 nan 8.190 nan 0.000 0.436 211 G N 2.830 111.139 108.800 -0.818 0.000 2.600 211 G HA2 0.678 4.638 3.960 -0.001 0.000 0.293 211 G HA3 0.678 4.638 3.960 -0.001 0.000 0.293 211 G C -1.883 172.549 174.900 -0.779 0.000 1.408 211 G CA -1.009 43.684 45.100 -0.679 0.000 0.782 211 G HN 0.894 nan 8.290 nan 0.000 0.482 212 L N 0.239 121.170 121.223 -0.487 0.000 2.370 212 L HA 0.823 5.163 4.340 -0.001 0.000 0.266 212 L C -0.033 176.802 176.870 -0.059 0.000 1.002 212 L CA -0.906 53.715 54.840 -0.366 0.000 0.818 212 L CB 2.292 43.909 42.059 -0.737 0.000 1.325 212 L HN 0.599 nan 8.230 nan 0.000 0.418 213 S N 0.359 116.024 115.700 -0.058 0.000 2.564 213 S HA 0.912 5.382 4.470 -0.001 0.000 0.274 213 S C -0.886 173.595 174.600 -0.198 0.000 1.124 213 S CA -0.293 57.826 58.200 -0.136 0.000 0.869 213 S CB 2.073 65.114 63.200 -0.265 0.000 1.105 213 S HN 0.845 nan 8.310 nan 0.000 0.472 214 G N 0.756 109.416 108.800 -0.233 0.000 2.660 214 G HA2 0.837 4.796 3.960 -0.001 0.000 0.294 214 G HA3 0.837 4.796 3.960 -0.001 0.000 0.294 214 G C -1.361 173.333 174.900 -0.344 0.000 1.369 214 G CA -0.210 44.669 45.100 -0.368 0.000 0.912 214 G HN 1.180 nan 8.290 nan 0.000 0.479 215 A N 0.301 122.846 122.820 -0.459 0.000 2.520 215 A HA 0.911 5.231 4.320 -0.001 0.000 0.298 215 A C 0.030 177.582 177.584 -0.053 0.000 1.051 215 A CA -0.050 51.873 52.037 -0.190 0.000 0.690 215 A CB 1.500 20.437 19.000 -0.104 0.000 1.281 215 A HN 1.624 nan 8.150 nan 0.000 0.402 216 T N -0.452 114.172 114.554 0.116 0.000 2.937 216 T HA 0.792 5.142 4.350 -0.001 0.000 0.283 216 T C 0.723 175.582 174.700 0.264 0.000 1.012 216 T CA -0.061 62.184 62.100 0.240 0.000 0.997 216 T CB 1.373 70.405 68.868 0.274 0.000 1.136 216 T HN 1.452 nan 8.240 nan 0.000 0.551 217 G N -0.921 108.015 108.800 0.226 0.000 2.588 217 G HA2 0.497 4.457 3.960 -0.001 0.000 0.281 217 G HA3 0.497 4.457 3.960 -0.001 0.000 0.281 217 G C 0.798 175.770 174.900 0.120 0.000 1.236 217 G CA -0.505 44.655 45.100 0.101 0.000 0.969 217 G HN 1.090 nan 8.290 nan 0.000 0.504 218 A N -1.062 121.501 122.820 -0.428 0.000 2.278 218 A HA 0.374 4.694 4.320 -0.001 0.000 0.212 218 A C 0.863 178.358 177.584 -0.149 0.000 1.213 218 A CA 0.619 52.301 52.037 -0.591 0.000 0.840 218 A CB -0.474 17.756 19.000 -1.284 0.000 0.866 218 A HN 0.728 nan 8.150 nan 0.000 0.489 219 Q N -1.179 118.470 119.800 -0.252 0.000 2.456 219 Q HA 0.542 4.882 4.340 -0.001 0.000 0.284 219 Q C -1.039 174.207 176.000 -1.257 0.000 1.061 219 Q CA -1.131 54.259 55.803 -0.689 0.000 0.799 219 Q CB 1.037 29.501 28.738 -0.458 0.000 1.445 219 Q HN 0.213 nan 8.270 nan 0.000 0.411 220 R N 1.406 120.777 120.500 -1.881 0.000 2.523 220 R HA -0.082 4.258 4.340 -0.001 0.000 0.281 220 R C -0.612 175.106 176.300 -0.970 0.000 0.969 220 R CA 1.103 56.093 56.100 -1.849 0.000 1.093 220 R CB -0.177 29.523 30.300 -1.000 0.000 0.917 220 R HN 0.828 nan 8.270 nan 0.000 0.408 221 D N -0.348 119.568 120.400 -0.808 0.000 3.059 221 D HA -0.200 4.440 4.640 -0.001 0.000 0.213 221 D C -0.282 175.787 176.300 -0.385 0.000 1.144 221 D CA 1.788 55.336 54.000 -0.755 0.000 0.975 221 D CB -0.916 39.231 40.800 -1.088 0.000 1.125 221 D HN 0.725 nan 8.370 nan 0.000 0.412 222 A N -0.007 122.675 122.820 -0.230 0.000 2.990 222 A HA 0.596 4.915 4.320 -0.001 0.000 0.282 222 A C 0.625 178.265 177.584 0.093 0.000 1.688 222 A CA 0.841 52.839 52.037 -0.064 0.000 1.391 222 A CB -0.084 18.823 19.000 -0.154 0.000 1.112 222 A HN 0.494 nan 8.150 nan 0.000 0.588 223 A N 1.943 124.877 122.820 0.190 0.000 2.609 223 A HA 0.884 5.203 4.320 -0.001 0.000 0.291 223 A C -0.726 177.028 177.584 0.284 0.000 1.096 223 A CA -0.279 51.928 52.037 0.283 0.000 0.684 223 A CB 1.246 20.456 19.000 0.350 0.000 1.282 223 A HN 0.978 nan 8.150 nan 0.000 0.412 224 E N -0.761 119.546 120.200 0.178 0.000 2.409 224 E HA 0.536 4.885 4.350 -0.001 0.000 0.280 224 E C -0.672 175.823 176.600 -0.175 0.000 1.079 224 E CA -0.479 55.930 56.400 0.015 0.000 0.840 224 E CB 0.863 30.556 29.700 -0.010 0.000 1.309 224 E HN 0.907 nan 8.360 nan 0.000 0.447 225 T N -1.023 113.413 114.554 -0.196 0.000 2.868 225 T HA 0.374 4.724 4.350 -0.001 0.000 0.292 225 T C -0.317 174.044 174.700 -0.566 0.000 1.028 225 T CA -0.253 61.715 62.100 -0.219 0.000 1.059 225 T CB 0.356 69.189 68.868 -0.058 0.000 0.991 225 T HN 0.595 nan 8.240 nan 0.000 0.531 226 H N -0.073 119.028 119.070 0.052 0.000 2.490 226 H HA 0.357 4.913 4.556 -0.001 0.000 0.230 226 H C -1.186 174.124 175.328 -0.031 0.000 1.417 226 H CA -0.796 55.264 56.048 0.021 0.000 1.449 226 H CB 0.209 29.954 29.762 -0.028 0.000 1.649 226 H HN 0.551 nan 8.280 nan 0.000 0.519 227 D N 1.508 121.927 120.400 0.031 0.000 2.177 227 D HA 0.325 4.965 4.640 -0.001 0.000 0.247 227 D C -0.079 176.094 176.300 -0.212 0.000 1.063 227 D CA -0.418 53.503 54.000 -0.131 0.000 0.867 227 D CB 2.533 43.225 40.800 -0.180 0.000 1.168 227 D HN 0.116 nan 8.370 nan 0.000 0.445 228 V N 2.788 122.524 119.914 -0.297 0.000 2.540 228 V HA 0.184 4.304 4.120 -0.001 0.000 0.302 228 V C -0.195 175.857 176.094 -0.071 0.000 1.035 228 V CA -0.575 61.662 62.300 -0.104 0.000 0.873 228 V CB 1.468 33.265 31.823 -0.043 0.000 0.992 228 V HN 0.531 nan 8.190 nan 0.000 0.428 229 Y N 1.612 122.178 120.300 0.443 0.000 2.535 229 Y HA 0.302 4.852 4.550 -0.001 0.000 0.266 229 Y C 1.222 177.296 175.900 0.289 0.000 1.088 229 Y CA 0.319 58.645 58.100 0.376 0.000 1.285 229 Y CB 0.696 39.288 38.460 0.218 0.000 1.166 229 Y HN 0.722 nan 8.280 nan 0.000 0.525 230 S N -2.103 113.882 115.700 0.475 0.000 2.565 230 S HA 0.542 5.012 4.470 -0.001 0.000 0.269 230 S C -2.014 172.934 174.600 0.580 0.000 1.153 230 S CA -0.755 57.602 58.200 0.261 0.000 0.835 230 S CB 2.278 65.615 63.200 0.228 0.000 1.122 230 S HN 0.185 nan 8.310 nan 0.000 0.462 231 W N 1.998 123.508 121.300 0.350 0.000 3.827 231 W HA 0.652 5.311 4.660 -0.001 0.000 0.307 231 W C -1.389 175.442 176.519 0.520 0.000 1.204 231 W CA -0.215 57.453 57.345 0.539 0.000 1.250 231 W CB 1.372 31.258 29.460 0.709 0.000 1.281 231 W HN 1.305 nan 8.180 nan 0.000 0.494 232 S N 4.301 120.193 115.700 0.320 0.000 2.599 232 S HA 0.916 5.385 4.470 -0.001 0.000 0.287 232 S C -1.560 172.773 174.600 -0.444 0.000 1.105 232 S CA -0.676 57.436 58.200 -0.146 0.000 0.899 232 S CB 2.923 66.084 63.200 -0.064 0.000 1.100 232 S HN 0.731 nan 8.310 nan 0.000 0.482 233 F N 0.887 120.177 119.950 -1.099 0.000 2.650 233 F HA 0.595 5.122 4.527 -0.001 0.000 0.310 233 F C -2.099 173.282 175.800 -0.699 0.000 1.112 233 F CA -0.411 56.997 58.000 -0.987 0.000 0.986 233 F CB 1.867 39.885 39.000 -1.638 0.000 1.285 233 F HN 0.909 nan 8.300 nan 0.000 0.440 234 Q N 4.256 123.404 119.800 -1.087 0.000 2.284 234 Q HA 0.875 5.215 4.340 -0.001 0.000 0.269 234 Q C -1.993 173.607 176.000 -0.666 0.000 1.026 234 Q CA -1.107 54.326 55.803 -0.617 0.000 0.831 234 Q CB 2.167 30.691 28.738 -0.356 0.000 1.322 234 Q HN 0.883 nan 8.270 nan 0.000 0.419 235 A N 1.493 124.150 122.820 -0.272 0.000 2.475 235 A HA 0.896 5.216 4.320 -0.001 0.000 0.301 235 A C -1.028 176.565 177.584 0.015 0.000 1.059 235 A CA -0.733 51.273 52.037 -0.053 0.000 0.710 235 A CB 2.207 21.307 19.000 0.167 0.000 1.288 235 A HN 0.579 nan 8.150 nan 0.000 0.408 236 S N 0.622 116.342 115.700 0.033 0.000 2.672 236 S HA 0.558 5.027 4.470 -0.001 0.000 0.291 236 S C -1.310 173.305 174.600 0.026 0.000 1.145 236 S CA -0.345 57.866 58.200 0.019 0.000 1.013 236 S CB 1.256 64.453 63.200 -0.005 0.000 1.017 236 S HN 0.881 nan 8.310 nan 0.000 0.487 237 L N 5.436 126.660 121.223 0.002 0.000 2.298 237 L HA 0.611 4.950 4.340 -0.001 0.000 0.284 237 L C -2.795 174.058 176.870 -0.027 0.000 1.013 237 L CA -1.887 52.933 54.840 -0.034 0.000 0.824 237 L CB 0.891 42.870 42.059 -0.134 0.000 1.221 237 L HN 0.284 nan 8.230 nan 0.000 0.418 238 P HA 0.164 nan 4.420 nan 0.000 0.267 238 P C -1.044 176.251 177.300 -0.007 0.000 1.200 238 P CA 0.119 63.215 63.100 -0.006 0.000 0.772 238 P CB 0.592 32.291 31.700 -0.001 0.000 0.855 239 E N 0.000 120.203 120.200 0.005 0.000 2.725 239 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 239 E CA 0.000 56.408 56.400 0.014 0.000 0.976 239 E CB 0.000 29.714 29.700 0.024 0.000 0.812 239 E HN 0.000 nan 8.360 nan 0.000 0.440